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 3lju_1_X DATA FIRST_RESID -7 DATA SEQUENCE SGRENLYFQG KERRRAVLEL LQRPGNARCA DCGAPDPDWA SYTLGVFICL DATA SEQUENCE SCSGIHRNIP QVSKVKSVRL DAWEEAQVEF MASHGNDAAR ARFESKVPSF DATA SEQUENCE YYRPTPSDCQ LLREQWIRAK YERQEFIYPE KQEPYSAGYR EGFLWKRGRD DATA SEQUENCE NGQFLSRKFV LTEREGALKY FNXXXXXEPK AVMKIEHLNA TFQPAKIGHP DATA SEQUENCE HGLQVTYLKD NSTRNIFIYH EDGKEIVDWF NALRAARFHY LQVAFPGASD DATA SEQUENCE ADLVPKLSRN YLKEGYMEKT GPKQTEGFRK RWFTMDDRRL MYFKDPLDAF DATA SEQUENCE ARGEVFIGSK ESGYTVLHGF PPSTQGHHWP HGITIVTPDR KFLFACETES DATA SEQUENCE DQREWVAAFQ KAVDRPMLPQ EYAVEAHF 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 -7 S HA 0.000 nan 4.470 nan 0.000 0.327 -7 S C 0.000 174.542 174.600 -0.097 0.000 1.055 -7 S CA 0.000 58.155 58.200 -0.075 0.000 1.107 -7 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 -6 G N 2.600 111.342 108.800 -0.097 0.000 2.442 -6 G HA2 -0.159 3.758 3.960 -0.071 0.000 0.219 -6 G HA3 -0.159 3.758 3.960 -0.071 0.000 0.219 -6 G C 1.519 176.271 174.900 -0.246 0.000 1.141 -6 G CA 1.360 46.414 45.100 -0.077 0.000 0.763 -6 G HN 0.809 nan 8.290 nan 0.000 0.554 -5 R N 0.605 120.799 120.500 -0.511 0.000 2.249 -5 R HA 0.015 4.312 4.340 -0.071 0.000 0.230 -5 R C 1.544 177.518 176.300 -0.543 0.000 1.121 -5 R CA 1.535 56.999 56.100 -1.060 0.000 0.997 -5 R CB -0.359 29.475 30.300 -0.776 0.000 0.867 -5 R HN 0.390 nan 8.270 nan 0.000 0.465 -4 E N 1.126 121.181 120.200 -0.240 0.000 2.479 -4 E HA -0.006 4.301 4.350 -0.071 0.000 0.193 -4 E C -0.428 176.164 176.600 -0.014 0.000 1.049 -4 E CA -0.013 56.328 56.400 -0.099 0.000 0.870 -4 E CB 0.097 29.756 29.700 -0.069 0.000 0.944 -4 E HN 0.538 nan 8.360 nan 0.000 0.492 -3 N N -0.534 118.182 118.700 0.027 0.000 2.459 -3 N HA 0.131 4.829 4.740 -0.071 0.000 0.288 -3 N C 0.462 176.067 175.510 0.158 0.000 1.186 -3 N CA -0.557 52.549 53.050 0.093 0.000 0.917 -3 N CB 0.875 39.418 38.487 0.093 0.000 1.219 -3 N HN -0.172 nan 8.380 nan 0.000 0.525 -2 L N -0.651 120.651 121.223 0.132 0.000 2.201 -2 L HA -0.049 4.249 4.340 -0.071 0.000 0.212 -2 L C 1.738 178.687 176.870 0.131 0.000 1.105 -2 L CA 0.915 55.825 54.840 0.115 0.000 0.775 -2 L CB -0.513 41.596 42.059 0.082 0.000 0.913 -2 L HN 0.623 nan 8.230 nan 0.000 0.440 -1 Y N -0.266 120.083 120.300 0.082 0.000 2.200 -1 Y HA -0.326 4.182 4.550 -0.071 0.000 0.290 -1 Y C 2.378 178.335 175.900 0.096 0.000 1.137 -1 Y CA 1.574 59.717 58.100 0.071 0.000 1.163 -1 Y CB -0.242 38.256 38.460 0.064 0.000 0.988 -1 Y HN 0.118 nan 8.280 nan 0.000 0.518 0 F N 0.960 120.975 119.950 0.109 0.000 2.134 0 F HA -0.251 4.233 4.527 -0.071 0.000 0.299 0 F C 2.611 178.381 175.800 -0.050 0.000 1.097 0 F CA 2.178 60.199 58.000 0.036 0.000 1.264 0 F CB -0.588 38.453 39.000 0.067 0.000 1.001 0 F HN 0.166 nan 8.300 nan 0.000 0.479 1 Q N 0.050 119.931 119.800 0.134 0.000 2.061 1 Q HA -0.155 4.143 4.340 -0.071 0.000 0.204 1 Q C 2.393 178.317 176.000 -0.127 0.000 0.984 1 Q CA 1.813 57.630 55.803 0.023 0.000 0.846 1 Q CB -0.754 28.028 28.738 0.073 0.000 0.902 1 Q HN 0.530 nan 8.270 nan 0.000 0.421 2 G N 0.938 109.637 108.800 -0.168 0.000 2.408 2 G HA2 -0.265 3.652 3.960 -0.071 0.000 0.217 2 G HA3 -0.265 3.652 3.960 -0.071 0.000 0.217 2 G C 1.400 176.120 174.900 -0.300 0.000 1.150 2 G CA 0.815 45.782 45.100 -0.221 0.000 0.776 2 G HN 0.328 nan 8.290 nan 0.000 0.542 3 K N 0.336 120.482 120.400 -0.423 0.000 2.057 3 K HA -0.079 4.198 4.320 -0.071 0.000 0.206 3 K C 2.333 178.731 176.600 -0.337 0.000 1.050 3 K CA 1.194 57.241 56.287 -0.399 0.000 0.935 3 K CB -0.066 32.189 32.500 -0.408 0.000 0.715 3 K HN 0.180 nan 8.250 nan 0.000 0.439 4 E N 0.674 120.626 120.200 -0.413 0.000 2.077 4 E HA -0.180 4.128 4.350 -0.071 0.000 0.193 4 E C 2.142 178.620 176.600 -0.204 0.000 0.989 4 E CA 0.860 57.057 56.400 -0.339 0.000 0.800 4 E CB -0.102 29.369 29.700 -0.381 0.000 0.746 4 E HN 0.277 nan 8.360 nan 0.000 0.452 5 R N 0.764 121.162 120.500 -0.170 0.000 2.083 5 R HA -0.080 4.217 4.340 -0.071 0.000 0.237 5 R C 2.381 178.608 176.300 -0.122 0.000 1.137 5 R CA 1.044 57.075 56.100 -0.115 0.000 0.951 5 R CB -0.463 29.786 30.300 -0.085 0.000 0.851 5 R HN 0.198 nan 8.270 nan 0.000 0.434 6 R N -0.001 120.413 120.500 -0.143 0.000 2.081 6 R HA -0.080 4.217 4.340 -0.071 0.000 0.235 6 R C 2.428 178.643 176.300 -0.143 0.000 1.131 6 R CA 1.094 57.114 56.100 -0.133 0.000 0.960 6 R CB -0.342 29.877 30.300 -0.134 0.000 0.856 6 R HN 0.194 nan 8.270 nan 0.000 0.436 7 R N 0.827 121.236 120.500 -0.152 0.000 2.081 7 R HA -0.120 4.177 4.340 -0.071 0.000 0.235 7 R C 2.167 178.384 176.300 -0.138 0.000 1.131 7 R CA 1.493 57.508 56.100 -0.140 0.000 0.960 7 R CB -0.231 29.983 30.300 -0.144 0.000 0.856 7 R HN 0.217 nan 8.270 nan 0.000 0.436 8 A N 0.311 123.049 122.820 -0.135 0.000 1.940 8 A HA -0.128 4.149 4.320 -0.071 0.000 0.219 8 A C 2.252 179.738 177.584 -0.163 0.000 1.176 8 A CA 1.717 53.679 52.037 -0.124 0.000 0.631 8 A CB -0.542 18.399 19.000 -0.098 0.000 0.814 8 A HN 0.234 nan 8.150 nan 0.000 0.446 9 V N -0.004 119.785 119.914 -0.209 0.000 2.261 9 V HA -0.252 3.826 4.120 -0.071 0.000 0.246 9 V C 2.538 178.454 176.094 -0.297 0.000 1.047 9 V CA 1.995 64.090 62.300 -0.342 0.000 1.015 9 V CB -0.764 30.815 31.823 -0.406 0.000 0.642 9 V HN 0.576 nan 8.190 nan 0.000 0.446 10 L N -0.376 120.713 121.223 -0.223 0.000 2.141 10 L HA -0.137 4.161 4.340 -0.071 0.000 0.209 10 L C 2.508 179.267 176.870 -0.184 0.000 1.094 10 L CA 1.343 56.069 54.840 -0.190 0.000 0.763 10 L CB -0.566 41.407 42.059 -0.143 0.000 0.908 10 L HN 0.418 nan 8.230 nan 0.000 0.437 11 E N 0.090 120.191 120.200 -0.165 0.000 2.347 11 E HA -0.145 4.163 4.350 -0.071 0.000 0.196 11 E C 2.275 178.767 176.600 -0.180 0.000 1.008 11 E CA 0.549 56.860 56.400 -0.148 0.000 0.852 11 E CB 0.037 29.669 29.700 -0.114 0.000 0.783 11 E HN 0.529 nan 8.360 nan 0.000 0.505 12 L N 0.482 121.574 121.223 -0.217 0.000 2.131 12 L HA -0.169 4.128 4.340 -0.071 0.000 0.210 12 L C 2.184 178.742 176.870 -0.520 0.000 1.092 12 L CA 0.854 55.521 54.840 -0.289 0.000 0.759 12 L CB -0.303 41.654 42.059 -0.170 0.000 0.903 12 L HN 0.218 nan 8.230 nan 0.000 0.435 13 L N -0.875 120.067 121.223 -0.469 0.000 2.465 13 L HA -0.129 4.168 4.340 -0.071 0.000 0.224 13 L C 1.803 178.511 176.870 -0.269 0.000 1.145 13 L CA 0.637 55.212 54.840 -0.442 0.000 0.834 13 L CB -0.291 41.591 42.059 -0.295 0.000 0.944 13 L HN 0.353 nan 8.230 nan 0.000 0.451 14 Q N -0.127 119.546 119.800 -0.212 0.000 2.280 14 Q HA 0.148 4.446 4.340 -0.071 0.000 0.201 14 Q C 0.021 175.947 176.000 -0.123 0.000 0.890 14 Q CA -0.126 55.593 55.803 -0.141 0.000 0.947 14 Q CB 0.460 29.130 28.738 -0.114 0.000 1.081 14 Q HN 0.407 nan 8.270 nan 0.000 0.502 15 R N 1.223 121.633 120.500 -0.151 0.000 2.340 15 R HA 0.114 4.411 4.340 -0.071 0.000 0.300 15 R C -1.787 174.458 176.300 -0.092 0.000 1.069 15 R CA -1.726 54.309 56.100 -0.109 0.000 0.984 15 R CB 0.343 30.580 30.300 -0.105 0.000 1.003 15 R HN -0.082 nan 8.270 nan 0.000 0.459 16 P HA -0.188 nan 4.420 nan 0.000 0.217 16 P C 1.224 178.507 177.300 -0.028 0.000 1.151 16 P CA 1.371 64.447 63.100 -0.041 0.000 0.849 16 P CB 0.129 31.813 31.700 -0.028 0.000 0.787 17 G N -0.811 107.977 108.800 -0.020 0.000 2.509 17 G HA2 -0.183 3.734 3.960 -0.071 0.000 0.218 17 G HA3 -0.183 3.734 3.960 -0.071 0.000 0.218 17 G C 1.194 176.108 174.900 0.023 0.000 1.124 17 G CA 0.424 45.530 45.100 0.011 0.000 0.776 17 G HN 0.264 nan 8.290 nan 0.000 0.547 18 N N 0.388 119.067 118.700 -0.036 0.000 2.238 18 N HA 0.238 4.935 4.740 -0.071 0.000 0.222 18 N C 1.761 177.224 175.510 -0.078 0.000 1.133 18 N CA 0.441 53.450 53.050 -0.068 0.000 0.854 18 N CB 0.739 39.024 38.487 -0.338 0.000 1.041 18 N HN 0.245 nan 8.380 nan 0.000 0.510 19 A N 0.512 123.308 122.820 -0.040 0.000 2.066 19 A HA 0.038 4.316 4.320 -0.071 0.000 0.218 19 A C 0.983 178.570 177.584 0.005 0.000 1.157 19 A CA 0.879 52.897 52.037 -0.033 0.000 0.670 19 A CB 0.181 19.166 19.000 -0.025 0.000 0.804 19 A HN 0.131 nan 8.150 nan 0.000 0.453 20 R N -2.173 118.349 120.500 0.037 0.000 2.795 20 R HA 0.393 4.691 4.340 -0.071 0.000 0.275 20 R C -0.750 175.615 176.300 0.110 0.000 0.981 20 R CA -0.739 55.399 56.100 0.064 0.000 0.917 20 R CB 1.210 31.542 30.300 0.054 0.000 1.202 20 R HN 0.244 nan 8.270 nan 0.000 0.469 21 C N 1.749 121.122 119.300 0.122 0.000 2.538 21 C HA 0.056 4.473 4.460 -0.071 0.000 0.408 21 C C 1.979 177.077 174.990 0.181 0.000 1.421 21 C CA 0.439 59.552 59.018 0.158 0.000 1.642 21 C CB -0.580 27.246 27.740 0.143 0.000 2.553 21 C HN 0.946 nan 8.230 nan 0.000 0.604 22 A N 3.721 126.671 122.820 0.215 0.000 2.019 22 A HA -0.077 4.200 4.320 -0.071 0.000 0.219 22 A C 1.844 179.606 177.584 0.297 0.000 1.164 22 A CA 2.148 54.333 52.037 0.247 0.000 0.644 22 A CB -0.250 18.909 19.000 0.266 0.000 0.805 22 A HN 0.950 nan 8.150 nan 0.000 0.449 23 D N -1.581 119.007 120.400 0.314 0.000 2.431 23 D HA 0.006 4.603 4.640 -0.071 0.000 0.235 23 D C 1.781 178.322 176.300 0.401 0.000 0.980 23 D CA 1.402 55.658 54.000 0.427 0.000 0.912 23 D CB -0.284 40.761 40.800 0.409 0.000 1.056 23 D HN 0.627 nan 8.370 nan 0.000 0.494 24 C N -1.229 118.212 119.300 0.236 0.000 3.336 24 C HA 0.688 5.105 4.460 -0.071 0.000 0.291 24 C C 1.757 176.793 174.990 0.076 0.000 1.363 24 C CA 0.405 59.501 59.018 0.131 0.000 1.737 24 C CB 0.198 28.004 27.740 0.111 0.000 2.274 24 C HN 0.374 nan 8.230 nan 0.000 0.663 25 G N 1.322 110.180 108.800 0.097 0.000 2.162 25 G HA2 0.045 3.963 3.960 -0.071 0.000 0.260 25 G HA3 0.045 3.963 3.960 -0.071 0.000 0.260 25 G C 0.386 175.318 174.900 0.053 0.000 0.976 25 G CA 0.416 45.555 45.100 0.065 0.000 0.655 25 G HN 1.673 nan 8.290 nan 0.000 0.533 26 A N 1.138 123.995 122.820 0.062 0.000 2.531 26 A HA 0.565 4.843 4.320 -0.071 0.000 0.236 26 A C -0.969 176.648 177.584 0.055 0.000 1.062 26 A CA 0.011 52.080 52.037 0.052 0.000 0.760 26 A CB 0.266 19.302 19.000 0.059 0.000 0.995 26 A HN 0.321 nan 8.150 nan 0.000 0.501 27 P HA 0.209 nan 4.420 nan 0.000 0.277 27 P C -0.922 176.403 177.300 0.043 0.000 1.240 27 P CA 0.006 63.126 63.100 0.034 0.000 0.798 27 P CB 0.471 32.183 31.700 0.020 0.000 0.979 28 D N -0.994 119.426 120.400 0.033 0.000 2.760 28 D HA -0.087 4.511 4.640 -0.071 0.000 0.244 28 D C -1.882 174.458 176.300 0.067 0.000 1.123 28 D CA 0.278 54.296 54.000 0.029 0.000 0.719 28 D CB -1.534 39.279 40.800 0.021 0.000 1.045 28 D HN 0.408 nan 8.370 nan 0.000 0.426 29 P HA 0.095 nan 4.420 nan 0.000 0.267 29 P C 0.197 177.606 177.300 0.182 0.000 1.205 29 P CA 0.149 63.352 63.100 0.170 0.000 0.765 29 P CB 0.918 32.744 31.700 0.210 0.000 0.828 30 D N 1.522 122.076 120.400 0.258 0.000 2.398 30 D HA 0.143 4.740 4.640 -0.071 0.000 0.210 30 D C -0.161 176.164 176.300 0.042 0.000 1.094 30 D CA 0.472 54.563 54.000 0.152 0.000 0.839 30 D CB 0.069 40.955 40.800 0.142 0.000 0.963 30 D HN 0.367 nan 8.370 nan 0.000 0.506 31 W N 0.679 122.077 121.300 0.163 0.000 2.820 31 W HA 0.723 5.340 4.660 -0.072 0.000 0.350 31 W C -0.504 176.112 176.519 0.162 0.000 1.116 31 W CA -0.914 56.523 57.345 0.154 0.000 1.146 31 W CB 1.390 30.889 29.460 0.065 0.000 1.433 31 W HN -0.302 nan 8.180 nan 0.000 0.561 32 A N 1.048 124.075 122.820 0.345 0.000 2.455 32 A HA 0.587 4.865 4.320 -0.071 0.000 0.300 32 A C -1.160 176.473 177.584 0.082 0.000 1.040 32 A CA -0.652 51.453 52.037 0.113 0.000 0.697 32 A CB 1.638 20.722 19.000 0.140 0.000 1.265 32 A HN 0.377 nan 8.150 nan 0.000 0.407 33 S N 1.156 116.777 115.700 -0.132 0.000 2.439 33 S HA 0.394 4.821 4.470 -0.071 0.000 0.282 33 S C 0.414 174.960 174.600 -0.090 0.000 1.170 33 S CA -0.295 57.792 58.200 -0.190 0.000 1.054 33 S CB -0.246 62.776 63.200 -0.296 0.000 0.956 33 S HN 1.051 nan 8.310 nan 0.000 0.490 34 Y N 2.870 123.133 120.300 -0.062 0.000 2.490 34 Y HA 0.219 4.728 4.550 -0.069 0.000 0.281 34 Y C 1.706 177.466 175.900 -0.234 0.000 1.174 34 Y CA 0.435 58.514 58.100 -0.035 0.000 1.295 34 Y CB -0.934 37.470 38.460 -0.093 0.000 1.062 34 Y HN 0.625 nan 8.280 nan 0.000 0.522 35 T N -2.772 111.543 114.554 -0.399 0.000 3.039 35 T HA 0.160 4.467 4.350 -0.071 0.000 0.250 35 T C 1.402 176.069 174.700 -0.055 0.000 1.052 35 T CA 0.437 62.326 62.100 -0.351 0.000 1.125 35 T CB -0.518 68.142 68.868 -0.345 0.000 0.908 35 T HN 0.421 nan 8.240 nan 0.000 0.473 36 L N 0.702 121.899 121.223 -0.043 0.000 2.416 36 L HA 0.421 4.719 4.340 -0.071 0.000 0.216 36 L C 1.860 178.814 176.870 0.140 0.000 1.098 36 L CA 0.463 55.315 54.840 0.020 0.000 0.840 36 L CB -0.343 41.497 42.059 -0.366 0.000 0.981 36 L HN 0.568 nan 8.230 nan 0.000 0.462 37 G N 1.424 110.316 108.800 0.154 0.000 2.225 37 G HA2 -0.207 3.711 3.960 -0.071 0.000 0.264 37 G HA3 -0.207 3.711 3.960 -0.071 0.000 0.264 37 G C 0.016 174.892 174.900 -0.039 0.000 1.060 37 G CA 0.244 45.383 45.100 0.064 0.000 0.833 37 G HN 0.246 nan 8.290 nan 0.000 0.498 38 V N -3.231 116.597 119.914 -0.143 0.000 2.919 38 V HA 0.921 4.999 4.120 -0.071 0.000 0.316 38 V C -0.026 175.880 176.094 -0.313 0.000 1.077 38 V CA -2.084 60.146 62.300 -0.117 0.000 0.977 38 V CB 1.817 33.643 31.823 0.006 0.000 1.039 38 V HN 0.267 nan 8.190 nan 0.000 0.441 39 F N 3.783 123.783 119.950 0.083 0.000 2.427 39 F HA 0.815 5.300 4.527 -0.070 0.000 0.346 39 F C 0.282 176.131 175.800 0.082 0.000 1.120 39 F CA -0.561 57.490 58.000 0.084 0.000 1.033 39 F CB 1.617 40.657 39.000 0.067 0.000 1.126 39 F HN 0.662 nan 8.300 nan 0.000 0.462 40 I N 0.329 121.037 120.570 0.229 0.000 3.074 40 I HA 0.682 4.809 4.170 -0.071 0.000 0.310 40 I C -0.369 175.871 176.117 0.206 0.000 1.153 40 I CA -1.201 60.191 61.300 0.154 0.000 0.993 40 I CB 1.667 39.652 38.000 -0.024 0.000 1.237 40 I HN 0.639 nan 8.210 nan 0.000 0.443 41 C N 2.182 121.572 119.300 0.149 0.000 2.553 41 C HA 0.403 4.821 4.460 -0.071 0.000 0.345 41 C C 1.796 176.804 174.990 0.031 0.000 1.369 41 C CA -0.544 58.558 59.018 0.141 0.000 2.447 41 C CB 0.910 28.709 27.740 0.099 0.000 2.358 41 C HN 0.952 nan 8.230 nan 0.000 0.676 42 L N 1.873 123.090 121.223 -0.011 0.000 2.012 42 L HA -0.042 4.255 4.340 -0.071 0.000 0.210 42 L C 2.726 179.427 176.870 -0.281 0.000 1.073 42 L CA 2.663 57.311 54.840 -0.320 0.000 0.748 42 L CB -1.320 40.668 42.059 -0.119 0.000 0.891 42 L HN 1.000 nan 8.230 nan 0.000 0.431 43 S N -1.489 114.143 115.700 -0.114 0.000 2.359 43 S HA -0.240 4.187 4.470 -0.071 0.000 0.224 43 S C 2.152 176.719 174.600 -0.056 0.000 1.035 43 S CA 1.671 59.824 58.200 -0.078 0.000 1.018 43 S CB -0.789 62.399 63.200 -0.021 0.000 0.876 43 S HN 0.695 nan 8.310 nan 0.000 0.448 44 C N 1.876 121.172 119.300 -0.006 0.000 2.422 44 C HA -0.006 4.412 4.460 -0.071 0.000 0.279 44 C C 3.266 178.286 174.990 0.050 0.000 1.305 44 C CA 1.040 60.104 59.018 0.077 0.000 1.757 44 C CB -1.662 26.166 27.740 0.147 0.000 1.962 44 C HN 0.870 nan 8.230 nan 0.000 0.499 45 S N 1.509 117.128 115.700 -0.135 0.000 2.383 45 S HA -0.088 4.339 4.470 -0.071 0.000 0.229 45 S C 2.035 176.527 174.600 -0.179 0.000 1.030 45 S CA 1.824 59.887 58.200 -0.229 0.000 1.002 45 S CB -0.993 61.899 63.200 -0.514 0.000 0.829 45 S HN 0.581 nan 8.310 nan 0.000 0.467 46 G N 1.797 110.469 108.800 -0.213 0.000 2.442 46 G HA2 -0.075 3.843 3.960 -0.071 0.000 0.219 46 G HA3 -0.075 3.843 3.960 -0.071 0.000 0.219 46 G C 1.432 176.302 174.900 -0.051 0.000 1.141 46 G CA 0.992 46.007 45.100 -0.141 0.000 0.763 46 G HN 0.596 nan 8.290 nan 0.000 0.554 47 I N -0.303 120.268 120.570 0.001 0.000 2.252 47 I HA -0.161 3.967 4.170 -0.071 0.000 0.245 47 I C 2.525 178.646 176.117 0.006 0.000 1.102 47 I CA 0.971 62.280 61.300 0.015 0.000 1.385 47 I CB -0.388 37.639 38.000 0.044 0.000 1.064 47 I HN 0.215 nan 8.210 nan 0.000 0.414 48 H N 0.410 119.437 119.070 -0.071 0.000 2.387 48 H HA -0.143 4.372 4.556 -0.068 0.000 0.299 48 H C 2.350 177.617 175.328 -0.101 0.000 1.090 48 H CA 1.272 57.263 56.048 -0.094 0.000 1.332 48 H CB -0.025 29.663 29.762 -0.123 0.000 1.386 48 H HN 0.261 nan 8.280 nan 0.000 0.516 49 R N 1.092 121.611 120.500 0.031 0.000 2.159 49 R HA -0.136 4.162 4.340 -0.071 0.000 0.237 49 R C 1.587 177.866 176.300 -0.035 0.000 1.131 49 R CA 1.345 57.432 56.100 -0.021 0.000 0.982 49 R CB -0.022 30.248 30.300 -0.050 0.000 0.868 49 R HN 0.119 nan 8.270 nan 0.000 0.453 50 N N 0.590 119.268 118.700 -0.037 0.000 2.461 50 N HA -0.003 4.694 4.740 -0.071 0.000 0.188 50 N C -0.006 175.472 175.510 -0.052 0.000 1.134 50 N CA 0.291 53.316 53.050 -0.042 0.000 0.878 50 N CB 0.231 38.696 38.487 -0.037 0.000 0.972 50 N HN 0.381 nan 8.380 nan 0.000 0.456 51 I N -2.709 117.818 120.570 -0.071 0.000 2.934 51 I HA 0.435 4.562 4.170 -0.071 0.000 0.312 51 I C -1.986 174.082 176.117 -0.082 0.000 1.342 51 I CA -1.718 59.533 61.300 -0.082 0.000 0.946 51 I CB 1.259 39.190 38.000 -0.116 0.000 2.034 51 I HN -0.228 nan 8.210 nan 0.000 0.604 52 P HA -0.124 nan 4.420 nan 0.000 0.226 52 P C 1.089 178.342 177.300 -0.077 0.000 1.153 52 P CA 1.137 64.194 63.100 -0.072 0.000 0.777 52 P CB 0.315 31.983 31.700 -0.054 0.000 0.794 53 Q N -0.587 119.174 119.800 -0.065 0.000 2.378 53 Q HA 0.023 4.320 4.340 -0.071 0.000 0.205 53 Q C 1.894 177.853 176.000 -0.069 0.000 0.954 53 Q CA 0.945 56.713 55.803 -0.059 0.000 0.901 53 Q CB 0.073 28.787 28.738 -0.042 0.000 0.981 53 Q HN 0.260 nan 8.270 nan 0.000 0.483 54 V N -1.037 118.827 119.914 -0.085 0.000 2.908 54 V HA 0.096 4.173 4.120 -0.071 0.000 0.240 54 V C 0.752 176.760 176.094 -0.144 0.000 1.117 54 V CA 0.350 62.594 62.300 -0.093 0.000 1.133 54 V CB 1.144 32.916 31.823 -0.086 0.000 0.857 54 V HN -0.014 nan 8.190 nan 0.000 0.478 55 S N 0.637 116.243 115.700 -0.158 0.000 2.561 55 S HA 0.547 4.974 4.470 -0.071 0.000 0.303 55 S C -0.892 173.582 174.600 -0.210 0.000 1.110 55 S CA -0.684 57.408 58.200 -0.179 0.000 1.034 55 S CB 0.885 64.046 63.200 -0.066 0.000 1.010 55 S HN 0.354 nan 8.310 nan 0.000 0.482 56 K N 2.997 123.164 120.400 -0.388 0.000 2.292 56 K HA 0.637 4.914 4.320 -0.071 0.000 0.257 56 K C -0.648 175.625 176.600 -0.545 0.000 0.940 56 K CA -0.889 55.106 56.287 -0.487 0.000 0.811 56 K CB 1.865 33.926 32.500 -0.732 0.000 1.120 56 K HN 0.503 nan 8.250 nan 0.000 0.428 57 V N -0.427 119.392 119.914 -0.158 0.000 2.864 57 V HA 0.751 4.828 4.120 -0.071 0.000 0.314 57 V C -0.809 175.468 176.094 0.306 0.000 1.073 57 V CA -0.810 61.532 62.300 0.071 0.000 0.956 57 V CB 1.600 33.492 31.823 0.114 0.000 1.023 57 V HN 0.953 nan 8.190 nan 0.000 0.435 58 K N 0.827 121.450 120.400 0.372 0.000 2.615 58 K HA 0.598 4.876 4.320 -0.071 0.000 0.291 58 K C -0.977 175.556 176.600 -0.111 0.000 1.017 58 K CA -0.447 55.955 56.287 0.191 0.000 0.882 58 K CB 1.644 34.086 32.500 -0.097 0.000 1.522 58 K HN 0.806 nan 8.250 nan 0.000 0.412 59 S N 0.411 115.690 115.700 -0.702 0.000 2.523 59 S HA 0.151 4.578 4.470 -0.071 0.000 0.275 59 S C 0.897 175.434 174.600 -0.106 0.000 1.281 59 S CA -0.699 56.899 58.200 -1.004 0.000 1.050 59 S CB 0.912 63.429 63.200 -1.139 0.000 0.937 59 S HN 0.447 nan 8.310 nan 0.000 0.492 60 V N 6.471 126.364 119.914 -0.035 0.000 2.548 60 V HA -0.056 4.021 4.120 -0.071 0.000 0.249 60 V C 2.393 178.481 176.094 -0.011 0.000 1.055 60 V CA 1.617 63.974 62.300 0.094 0.000 1.065 60 V CB -0.607 31.223 31.823 0.012 0.000 0.681 60 V HN 0.788 nan 8.190 nan 0.000 0.462 61 R N -0.785 119.663 120.500 -0.087 0.000 2.156 61 R HA 0.244 4.541 4.340 -0.071 0.000 0.207 61 R C 1.808 178.078 176.300 -0.049 0.000 1.040 61 R CA 0.688 56.743 56.100 -0.074 0.000 1.013 61 R CB 0.084 30.335 30.300 -0.082 0.000 0.931 61 R HN 0.384 nan 8.270 nan 0.000 0.465 62 L N -0.329 120.842 121.223 -0.085 0.000 2.701 62 L HA 0.229 4.527 4.340 -0.071 0.000 0.238 62 L C -0.192 176.645 176.870 -0.055 0.000 1.106 62 L CA -0.029 54.768 54.840 -0.071 0.000 0.898 62 L CB 0.358 42.358 42.059 -0.098 0.000 1.188 62 L HN -0.007 nan 8.230 nan 0.000 0.508 63 D N 0.538 120.908 120.400 -0.050 0.000 2.326 63 D HA 0.490 5.087 4.640 -0.071 0.000 0.248 63 D C -0.142 176.139 176.300 -0.032 0.000 1.001 63 D CA -0.201 53.743 54.000 -0.093 0.000 0.961 63 D CB 2.164 42.831 40.800 -0.221 0.000 1.183 63 D HN -0.045 nan 8.370 nan 0.000 0.502 64 A N 0.730 123.475 122.820 -0.125 0.000 2.354 64 A HA 0.440 4.717 4.320 -0.071 0.000 0.269 64 A C -1.153 176.274 177.584 -0.262 0.000 1.109 64 A CA -0.242 51.748 52.037 -0.077 0.000 0.800 64 A CB 0.224 19.172 19.000 -0.087 0.000 1.045 64 A HN 0.479 nan 8.150 nan 0.000 0.489 65 W N 0.735 121.956 121.300 -0.130 0.000 2.656 65 W HA 0.470 5.086 4.660 -0.072 0.000 0.327 65 W C -0.070 176.377 176.519 -0.120 0.000 1.041 65 W CA -0.272 56.985 57.345 -0.146 0.000 1.229 65 W CB 1.344 30.738 29.460 -0.109 0.000 1.397 65 W HN 0.729 nan 8.180 nan 0.000 0.479 66 E N 1.182 121.403 120.200 0.036 0.000 2.349 66 E HA 0.025 4.332 4.350 -0.071 0.000 0.265 66 E C 0.866 177.529 176.600 0.105 0.000 1.064 66 E CA -0.314 56.103 56.400 0.029 0.000 0.886 66 E CB 1.294 30.967 29.700 -0.045 0.000 1.036 66 E HN 0.582 nan 8.360 nan 0.000 0.413 67 E N 2.022 122.264 120.200 0.069 0.000 2.058 67 E HA -0.282 4.026 4.350 -0.071 0.000 0.194 67 E C 1.833 178.492 176.600 0.097 0.000 0.997 67 E CA 1.651 58.095 56.400 0.072 0.000 0.801 67 E CB -0.037 29.688 29.700 0.043 0.000 0.746 67 E HN 0.639 nan 8.360 nan 0.000 0.450 68 A N 0.421 123.293 122.820 0.086 0.000 1.933 68 A HA -0.263 4.014 4.320 -0.071 0.000 0.218 68 A C 2.058 179.747 177.584 0.175 0.000 1.175 68 A CA 1.713 53.817 52.037 0.111 0.000 0.628 68 A CB -0.524 18.519 19.000 0.073 0.000 0.814 68 A HN 0.341 nan 8.150 nan 0.000 0.444 69 Q N -0.510 119.388 119.800 0.164 0.000 2.084 69 Q HA -0.117 4.180 4.340 -0.071 0.000 0.202 69 Q C 2.148 178.400 176.000 0.421 0.000 0.978 69 Q CA 1.694 57.659 55.803 0.270 0.000 0.844 69 Q CB -0.381 28.448 28.738 0.151 0.000 0.898 69 Q HN 0.510 nan 8.270 nan 0.000 0.426 70 V N 1.274 121.382 119.914 0.323 0.000 2.343 70 V HA -0.264 3.813 4.120 -0.071 0.000 0.247 70 V C 1.850 178.032 176.094 0.148 0.000 1.051 70 V CA 2.039 64.425 62.300 0.143 0.000 1.036 70 V CB -0.549 31.290 31.823 0.028 0.000 0.654 70 V HN 0.351 nan 8.190 nan 0.000 0.451 71 E N -0.564 119.733 120.200 0.161 0.000 2.153 71 E HA -0.233 4.075 4.350 -0.071 0.000 0.194 71 E C 1.968 178.699 176.600 0.219 0.000 0.988 71 E CA 1.499 57.989 56.400 0.150 0.000 0.811 71 E CB -0.251 29.526 29.700 0.128 0.000 0.746 71 E HN 0.646 nan 8.360 nan 0.000 0.466 72 F N 0.912 120.954 119.950 0.154 0.000 2.102 72 F HA -0.220 4.262 4.527 -0.074 0.000 0.298 72 F C 2.076 178.026 175.800 0.251 0.000 1.105 72 F CA 1.198 59.324 58.000 0.210 0.000 1.239 72 F CB 0.066 39.147 39.000 0.134 0.000 0.991 72 F HN -0.034 nan 8.300 nan 0.000 0.474 73 M N 0.321 120.119 119.600 0.331 0.000 2.159 73 M HA -0.113 4.325 4.480 -0.071 0.000 0.263 73 M C 2.476 178.885 176.300 0.181 0.000 1.063 73 M CA 1.544 56.966 55.300 0.202 0.000 1.110 73 M CB -2.031 30.673 32.600 0.173 0.000 1.374 73 M HN 0.325 nan 8.290 nan 0.000 0.411 74 A N 0.250 123.154 122.820 0.140 0.000 1.968 74 A HA -0.075 4.203 4.320 -0.071 0.000 0.217 74 A C 2.337 179.941 177.584 0.032 0.000 1.169 74 A CA 1.898 53.985 52.037 0.084 0.000 0.638 74 A CB -0.683 18.348 19.000 0.051 0.000 0.812 74 A HN 0.597 nan 8.150 nan 0.000 0.446 75 S N -1.504 114.197 115.700 0.003 0.000 2.528 75 S HA 0.103 4.530 4.470 -0.071 0.000 0.219 75 S C 1.109 175.512 174.600 -0.328 0.000 0.985 75 S CA 0.600 58.720 58.200 -0.133 0.000 0.914 75 S CB -0.320 62.793 63.200 -0.145 0.000 0.776 75 S HN 0.674 nan 8.310 nan 0.000 0.526 76 H N 1.285 120.238 119.070 -0.195 0.000 4.661 76 H HA 0.703 5.216 4.556 -0.073 0.000 0.141 76 H C 1.258 176.578 175.328 -0.013 0.000 1.436 76 H CA 0.466 56.408 56.048 -0.177 0.000 1.052 76 H CB -0.481 29.056 29.762 -0.375 0.000 1.383 76 H HN 0.531 nan 8.280 nan 0.000 0.422 77 G N -0.464 108.460 108.800 0.206 0.000 2.631 77 G HA2 -0.252 3.665 3.960 -0.071 0.000 0.504 77 G HA3 -0.252 3.665 3.960 -0.071 0.000 0.504 77 G C 0.051 175.099 174.900 0.247 0.000 1.306 77 G CA 0.017 45.288 45.100 0.284 0.000 0.897 77 G HN 0.453 nan 8.290 nan 0.000 0.520 78 N N 0.177 119.044 118.700 0.278 0.000 2.216 78 N HA -0.000 4.697 4.740 -0.071 0.000 0.183 78 N C 1.662 177.271 175.510 0.166 0.000 1.017 78 N CA 1.536 54.724 53.050 0.230 0.000 0.861 78 N CB -0.213 38.412 38.487 0.229 0.000 0.986 78 N HN 0.533 nan 8.380 nan 0.000 0.428 79 D N 0.823 121.295 120.400 0.119 0.000 2.117 79 D HA -0.048 4.550 4.640 -0.071 0.000 0.197 79 D C 1.810 178.150 176.300 0.067 0.000 0.987 79 D CA 1.143 55.188 54.000 0.075 0.000 0.829 79 D CB -0.337 40.488 40.800 0.041 0.000 0.961 79 D HN 0.215 nan 8.370 nan 0.000 0.460 80 A N 1.073 123.932 122.820 0.065 0.000 1.908 80 A HA -0.092 4.186 4.320 -0.071 0.000 0.218 80 A C 2.315 179.941 177.584 0.070 0.000 1.181 80 A CA 2.325 54.380 52.037 0.030 0.000 0.627 80 A CB -0.701 18.297 19.000 -0.003 0.000 0.818 80 A HN 0.244 nan 8.150 nan 0.000 0.445 81 A N -0.475 122.455 122.820 0.184 0.000 1.933 81 A HA -0.142 4.135 4.320 -0.071 0.000 0.218 81 A C 2.244 179.976 177.584 0.245 0.000 1.175 81 A CA 1.468 53.706 52.037 0.335 0.000 0.628 81 A CB -0.443 18.842 19.000 0.476 0.000 0.814 81 A HN 0.543 nan 8.150 nan 0.000 0.444 82 R N -0.670 119.926 120.500 0.161 0.000 2.081 82 R HA -0.094 4.203 4.340 -0.071 0.000 0.235 82 R C 2.411 178.738 176.300 0.045 0.000 1.131 82 R CA 1.267 57.430 56.100 0.104 0.000 0.960 82 R CB -0.400 29.951 30.300 0.085 0.000 0.856 82 R HN 0.509 nan 8.270 nan 0.000 0.436 83 A N 0.608 123.438 122.820 0.016 0.000 2.014 83 A HA -0.139 4.138 4.320 -0.071 0.000 0.218 83 A C 2.036 179.575 177.584 -0.076 0.000 1.163 83 A CA 1.119 53.139 52.037 -0.028 0.000 0.652 83 A CB -0.225 18.754 19.000 -0.035 0.000 0.808 83 A HN 0.228 nan 8.150 nan 0.000 0.449 84 R N -1.733 118.695 120.500 -0.119 0.000 2.039 84 R HA 0.174 4.472 4.340 -0.071 0.000 0.218 84 R C 1.573 177.704 176.300 -0.281 0.000 1.220 84 R CA 0.923 56.851 56.100 -0.286 0.000 0.993 84 R CB -0.382 29.617 30.300 -0.502 0.000 0.881 84 R HN 0.368 nan 8.270 nan 0.000 0.450 85 F N 1.000 120.952 119.950 0.002 0.000 2.558 85 F HA 0.088 4.566 4.527 -0.080 0.000 0.298 85 F C 1.012 176.781 175.800 -0.052 0.000 1.119 85 F CA 0.722 58.698 58.000 -0.041 0.000 1.451 85 F CB 0.361 39.329 39.000 -0.053 0.000 1.091 85 F HN 0.132 nan 8.300 nan 0.000 0.563 86 E N -0.763 119.494 120.200 0.095 0.000 2.736 86 E HA 0.054 4.361 4.350 -0.071 0.000 0.208 86 E C 1.495 178.087 176.600 -0.013 0.000 0.996 86 E CA -0.131 56.274 56.400 0.007 0.000 1.104 86 E CB 0.469 30.169 29.700 0.001 0.000 1.111 86 E HN 0.080 nan 8.360 nan 0.000 0.455 87 S N 1.072 116.769 115.700 -0.005 0.000 2.368 87 S HA -0.105 4.322 4.470 -0.071 0.000 0.225 87 S C 1.066 175.654 174.600 -0.021 0.000 1.030 87 S CA 1.356 59.537 58.200 -0.032 0.000 0.999 87 S CB 0.210 63.370 63.200 -0.066 0.000 0.844 87 S HN -0.036 nan 8.310 nan 0.000 0.459 88 K N 1.410 121.818 120.400 0.015 0.000 3.084 88 K HA 0.435 4.712 4.320 -0.071 0.000 0.172 88 K C -1.474 175.141 176.600 0.026 0.000 1.078 88 K CA -0.173 56.127 56.287 0.021 0.000 0.875 88 K CB 1.198 33.721 32.500 0.039 0.000 1.064 88 K HN 0.091 nan 8.250 nan 0.000 0.597 89 V N 2.856 122.683 119.914 -0.146 0.000 2.432 89 V HA 0.304 4.381 4.120 -0.071 0.000 0.271 89 V C -1.923 174.001 176.094 -0.283 0.000 1.046 89 V CA -1.852 60.198 62.300 -0.417 0.000 0.945 89 V CB 0.756 32.223 31.823 -0.594 0.000 0.992 89 V HN 0.345 nan 8.190 nan 0.000 0.471 90 P HA 0.106 nan 4.420 nan 0.000 0.269 90 P C 0.958 177.950 177.300 -0.513 0.000 1.209 90 P CA -0.088 62.752 63.100 -0.433 0.000 0.776 90 P CB 0.597 31.773 31.700 -0.873 0.000 0.876 91 S N 1.516 116.967 115.700 -0.415 0.000 2.419 91 S HA -0.196 4.231 4.470 -0.071 0.000 0.233 91 S C 1.478 175.808 174.600 -0.450 0.000 1.016 91 S CA 1.021 58.987 58.200 -0.390 0.000 0.974 91 S CB -1.273 61.702 63.200 -0.374 0.000 0.786 91 S HN 0.557 nan 8.310 nan 0.000 0.492 92 F N -0.209 119.504 119.950 -0.396 0.000 2.710 92 F HA 0.419 4.900 4.527 -0.077 0.000 0.298 92 F C 0.756 176.462 175.800 -0.158 0.000 1.137 92 F CA -1.606 56.190 58.000 -0.340 0.000 1.444 92 F CB -1.050 37.772 39.000 -0.297 0.000 1.111 92 F HN 0.082 nan 8.300 nan 0.000 0.580 93 Y N 1.685 121.712 120.300 -0.455 0.000 2.526 93 Y HA 0.074 4.582 4.550 -0.070 0.000 0.330 93 Y C 0.129 175.935 175.900 -0.156 0.000 1.156 93 Y CA -1.046 56.920 58.100 -0.222 0.000 1.419 93 Y CB -0.018 38.258 38.460 -0.305 0.000 1.250 93 Y HN 0.181 nan 8.280 nan 0.000 0.540 94 Y N 7.012 127.103 120.300 -0.348 0.000 2.465 94 Y HA 0.242 4.747 4.550 -0.074 0.000 0.331 94 Y C -0.365 175.372 175.900 -0.273 0.000 1.102 94 Y CA -0.583 57.389 58.100 -0.213 0.000 1.358 94 Y CB 0.220 38.655 38.460 -0.042 0.000 1.213 94 Y HN 0.447 nan 8.280 nan 0.000 0.525 95 R N 8.418 128.471 120.500 -0.746 0.000 2.215 95 R HA 0.314 4.612 4.340 -0.071 0.000 0.336 95 R C -2.585 173.236 176.300 -0.798 0.000 0.996 95 R CA -2.047 53.508 56.100 -0.908 0.000 0.847 95 R CB 0.494 30.364 30.300 -0.717 0.000 1.127 95 R HN 0.566 nan 8.270 nan 0.000 0.465 96 P HA 0.122 nan 4.420 nan 0.000 0.274 96 P C -0.164 177.029 177.300 -0.179 0.000 1.246 96 P CA -0.130 62.861 63.100 -0.182 0.000 0.795 96 P CB 0.854 32.543 31.700 -0.018 0.000 1.006 97 T N -3.813 110.706 114.554 -0.058 0.000 2.888 97 T HA 0.461 4.768 4.350 -0.071 0.000 0.288 97 T C -2.218 172.488 174.700 0.010 0.000 1.063 97 T CA -2.063 60.015 62.100 -0.037 0.000 1.010 97 T CB 0.994 69.833 68.868 -0.048 0.000 1.214 97 T HN 0.027 nan 8.240 nan 0.000 0.533 98 P HA -0.071 nan 4.420 nan 0.000 0.219 98 P C 1.727 179.038 177.300 0.017 0.000 1.146 98 P CA 1.242 64.355 63.100 0.022 0.000 0.808 98 P CB -0.111 31.602 31.700 0.020 0.000 0.779 99 S N -2.285 113.424 115.700 0.015 0.000 2.447 99 S HA -0.062 4.365 4.470 -0.071 0.000 0.233 99 S C 0.896 175.509 174.600 0.022 0.000 1.006 99 S CA 0.487 58.696 58.200 0.015 0.000 0.957 99 S CB -0.905 62.301 63.200 0.011 0.000 0.773 99 S HN 0.066 nan 8.310 nan 0.000 0.507 100 D N 2.066 122.486 120.400 0.033 0.000 2.357 100 D HA 0.232 4.830 4.640 -0.071 0.000 0.242 100 D C 0.985 177.280 176.300 -0.008 0.000 1.153 100 D CA -0.047 53.970 54.000 0.028 0.000 0.918 100 D CB 0.893 41.736 40.800 0.071 0.000 1.181 100 D HN 0.548 nan 8.370 nan 0.000 0.435 101 C N 0.386 119.658 119.300 -0.046 0.000 2.745 101 C HA 0.063 4.480 4.460 -0.071 0.000 0.387 101 C C 1.981 176.928 174.990 -0.071 0.000 1.312 101 C CA -0.687 58.294 59.018 -0.061 0.000 2.204 101 C CB 0.561 28.250 27.740 -0.085 0.000 2.686 101 C HN 0.581 nan 8.230 nan 0.000 0.705 102 Q N 0.060 119.829 119.800 -0.053 0.000 2.096 102 Q HA -0.192 4.105 4.340 -0.071 0.000 0.204 102 Q C 1.896 177.859 176.000 -0.061 0.000 0.982 102 Q CA 2.103 57.883 55.803 -0.038 0.000 0.850 102 Q CB -0.361 28.360 28.738 -0.028 0.000 0.901 102 Q HN 0.907 nan 8.270 nan 0.000 0.422 103 L N 0.540 121.694 121.223 -0.116 0.000 2.042 103 L HA -0.189 4.108 4.340 -0.071 0.000 0.210 103 L C 2.251 178.991 176.870 -0.217 0.000 1.076 103 L CA 1.628 56.359 54.840 -0.181 0.000 0.749 103 L CB -0.673 41.204 42.059 -0.303 0.000 0.893 103 L HN 0.225 nan 8.230 nan 0.000 0.432 104 L N -1.101 119.959 121.223 -0.273 0.000 2.056 104 L HA -0.153 4.144 4.340 -0.071 0.000 0.207 104 L C 2.793 179.689 176.870 0.042 0.000 1.078 104 L CA 1.222 55.954 54.840 -0.180 0.000 0.749 104 L CB -0.383 41.548 42.059 -0.213 0.000 0.901 104 L HN 0.218 nan 8.230 nan 0.000 0.433 105 R N -0.345 120.182 120.500 0.045 0.000 2.075 105 R HA -0.190 4.108 4.340 -0.071 0.000 0.232 105 R C 2.194 178.591 176.300 0.162 0.000 1.126 105 R CA 1.422 57.607 56.100 0.141 0.000 0.963 105 R CB -0.220 30.137 30.300 0.096 0.000 0.858 105 R HN 0.391 nan 8.270 nan 0.000 0.435 106 E N 0.554 120.798 120.200 0.074 0.000 2.047 106 E HA -0.198 4.109 4.350 -0.071 0.000 0.191 106 E C 1.834 178.468 176.600 0.058 0.000 0.987 106 E CA 0.989 57.417 56.400 0.047 0.000 0.799 106 E CB 0.236 29.941 29.700 0.008 0.000 0.752 106 E HN 0.213 nan 8.360 nan 0.000 0.449 107 Q N -0.208 119.634 119.800 0.070 0.000 2.297 107 Q HA -0.150 4.147 4.340 -0.071 0.000 0.204 107 Q C 1.734 177.864 176.000 0.216 0.000 0.962 107 Q CA 0.795 56.655 55.803 0.095 0.000 0.879 107 Q CB -0.329 28.446 28.738 0.062 0.000 0.947 107 Q HN 0.578 nan 8.270 nan 0.000 0.462 108 W N 0.943 122.287 121.300 0.073 0.000 2.379 108 W HA -0.164 4.455 4.660 -0.068 0.000 0.307 108 W C 1.576 178.107 176.519 0.019 0.000 1.200 108 W CA 0.783 58.197 57.345 0.114 0.000 1.297 108 W CB -0.172 29.360 29.460 0.121 0.000 1.140 108 W HN 0.053 nan 8.180 nan 0.000 0.507 109 I N 0.971 121.513 120.570 -0.046 0.000 2.179 109 I HA -0.345 3.782 4.170 -0.071 0.000 0.242 109 I C 2.729 178.714 176.117 -0.219 0.000 1.088 109 I CA 1.579 62.765 61.300 -0.191 0.000 1.357 109 I CB -0.560 37.414 38.000 -0.044 0.000 1.051 109 I HN -0.057 nan 8.210 nan 0.000 0.409 110 R N 0.567 120.996 120.500 -0.119 0.000 2.081 110 R HA -0.121 4.177 4.340 -0.071 0.000 0.235 110 R C 2.454 178.660 176.300 -0.156 0.000 1.131 110 R CA 1.432 57.467 56.100 -0.109 0.000 0.960 110 R CB -0.501 29.767 30.300 -0.054 0.000 0.856 110 R HN 0.366 nan 8.270 nan 0.000 0.436 111 A N 1.513 124.239 122.820 -0.157 0.000 1.902 111 A HA -0.194 4.083 4.320 -0.071 0.000 0.217 111 A C 1.919 179.224 177.584 -0.464 0.000 1.181 111 A CA 1.411 53.292 52.037 -0.260 0.000 0.623 111 A CB -0.227 18.700 19.000 -0.121 0.000 0.818 111 A HN 0.197 nan 8.150 nan 0.000 0.443 112 K N -1.924 118.145 120.400 -0.553 0.000 2.031 112 K HA -0.056 4.221 4.320 -0.071 0.000 0.205 112 K C 1.663 177.924 176.600 -0.566 0.000 1.049 112 K CA 1.767 57.639 56.287 -0.693 0.000 0.939 112 K CB -0.205 31.506 32.500 -1.316 0.000 0.717 112 K HN 0.718 nan 8.250 nan 0.000 0.438 113 Y N -0.393 119.696 120.300 -0.352 0.000 2.535 113 Y HA 0.112 4.619 4.550 -0.071 0.000 0.266 113 Y C 2.267 178.049 175.900 -0.197 0.000 1.088 113 Y CA -0.118 57.744 58.100 -0.397 0.000 1.285 113 Y CB 0.436 38.571 38.460 -0.541 0.000 1.166 113 Y HN 0.089 nan 8.280 nan 0.000 0.525 114 E N 1.072 121.248 120.200 -0.040 0.000 2.065 114 E HA -0.034 4.273 4.350 -0.071 0.000 0.191 114 E C 1.852 178.440 176.600 -0.021 0.000 0.960 114 E CA 0.378 56.759 56.400 -0.031 0.000 0.824 114 E CB 0.153 29.820 29.700 -0.054 0.000 0.793 114 E HN 0.295 nan 8.360 nan 0.000 0.459 115 R N 0.146 120.610 120.500 -0.059 0.000 2.240 115 R HA 0.066 4.363 4.340 -0.071 0.000 0.203 115 R C 0.337 176.618 176.300 -0.032 0.000 1.011 115 R CA 0.562 56.630 56.100 -0.054 0.000 1.007 115 R CB 0.029 30.279 30.300 -0.083 0.000 0.911 115 R HN 0.273 nan 8.270 nan 0.000 0.468 116 Q N 0.196 119.963 119.800 -0.055 0.000 2.453 116 Q HA -0.231 4.066 4.340 -0.071 0.000 0.294 116 Q C 0.029 175.959 176.000 -0.117 0.000 1.295 116 Q CA 0.639 56.443 55.803 0.001 0.000 0.853 116 Q CB -1.192 27.690 28.738 0.240 0.000 1.193 116 Q HN 0.527 nan 8.270 nan 0.000 0.461 117 E N -0.604 119.334 120.200 -0.437 0.000 2.265 117 E HA -0.150 4.157 4.350 -0.071 0.000 0.196 117 E C 0.771 177.015 176.600 -0.593 0.000 0.996 117 E CA 1.089 57.142 56.400 -0.579 0.000 0.832 117 E CB -0.036 29.151 29.700 -0.855 0.000 0.756 117 E HN 0.573 nan 8.360 nan 0.000 0.491 118 F N -0.738 119.155 119.950 -0.095 0.000 2.695 118 F HA 0.243 4.744 4.527 -0.044 0.000 0.303 118 F C 1.721 177.431 175.800 -0.149 0.000 1.091 118 F CA -0.217 57.708 58.000 -0.124 0.000 1.300 118 F CB 0.313 39.210 39.000 -0.171 0.000 1.071 118 F HN -0.069 nan 8.300 nan 0.000 0.578 119 I N -1.278 119.208 120.570 -0.140 0.000 2.628 119 I HA -0.087 4.040 4.170 -0.071 0.000 0.255 119 I C -0.125 175.683 176.117 -0.515 0.000 1.119 119 I CA 0.702 61.763 61.300 -0.399 0.000 1.448 119 I CB 0.151 37.761 38.000 -0.649 0.000 1.133 119 I HN -0.052 nan 8.210 nan 0.000 0.438 120 Y N 2.068 122.346 120.300 -0.037 0.000 2.854 120 Y HA 0.283 4.817 4.550 -0.028 0.000 0.330 120 Y C -1.690 174.184 175.900 -0.043 0.000 1.037 120 Y CA -2.242 55.836 58.100 -0.036 0.000 1.263 120 Y CB 0.147 38.582 38.460 -0.042 0.000 1.120 120 Y HN 0.002 nan 8.280 nan 0.000 0.532 121 P HA -0.113 nan 4.420 nan 0.000 0.226 121 P C 1.050 178.368 177.300 0.029 0.000 1.153 121 P CA 0.897 64.027 63.100 0.050 0.000 0.777 121 P CB 0.433 32.164 31.700 0.051 0.000 0.794 122 E N 0.320 120.545 120.200 0.042 0.000 2.265 122 E HA -0.119 4.188 4.350 -0.071 0.000 0.196 122 E C 1.833 178.418 176.600 -0.024 0.000 0.996 122 E CA 0.799 57.205 56.400 0.010 0.000 0.832 122 E CB -0.861 28.849 29.700 0.018 0.000 0.756 122 E HN 0.547 nan 8.360 nan 0.000 0.491 123 K N 0.133 120.523 120.400 -0.017 0.000 2.442 123 K HA -0.070 4.207 4.320 -0.071 0.000 0.198 123 K C 2.106 178.633 176.600 -0.122 0.000 1.042 123 K CA 0.802 57.061 56.287 -0.047 0.000 0.958 123 K CB -0.042 32.441 32.500 -0.028 0.000 0.766 123 K HN 0.346 nan 8.250 nan 0.000 0.474 124 Q N 0.260 119.952 119.800 -0.179 0.000 2.451 124 Q HA -0.041 4.257 4.340 -0.071 0.000 0.206 124 Q C 1.260 176.898 176.000 -0.604 0.000 0.947 124 Q CA 0.319 55.824 55.803 -0.495 0.000 0.937 124 Q CB 0.345 28.965 28.738 -0.197 0.000 1.025 124 Q HN 0.192 nan 8.270 nan 0.000 0.511 125 E N 0.518 120.556 120.200 -0.269 0.000 2.153 125 E HA -0.134 4.174 4.350 -0.071 0.000 0.194 125 E C -0.814 175.687 176.600 -0.165 0.000 0.988 125 E CA 1.022 57.327 56.400 -0.159 0.000 0.811 125 E CB -1.207 28.453 29.700 -0.066 0.000 0.746 125 E HN 0.373 nan 8.360 nan 0.000 0.466 126 P HA -0.164 nan 4.420 nan 0.000 0.217 126 P C 1.058 178.323 177.300 -0.058 0.000 1.148 126 P CA 1.384 64.428 63.100 -0.094 0.000 0.828 126 P CB -0.208 31.476 31.700 -0.027 0.000 0.783 127 Y N -4.979 115.347 120.300 0.044 0.000 2.453 127 Y HA 0.497 5.011 4.550 -0.061 0.000 0.247 127 Y C 1.443 177.418 175.900 0.126 0.000 1.124 127 Y CA -0.144 57.985 58.100 0.049 0.000 1.243 127 Y CB -0.612 37.924 38.460 0.126 0.000 1.213 127 Y HN -0.265 nan 8.280 nan 0.000 0.523 128 S N 0.204 115.917 115.700 0.023 0.000 2.524 128 S HA 0.359 4.787 4.470 -0.071 0.000 0.215 128 S C 1.780 176.473 174.600 0.156 0.000 0.986 128 S CA 0.389 58.718 58.200 0.216 0.000 0.911 128 S CB 0.304 63.639 63.200 0.226 0.000 0.805 128 S HN 0.566 nan 8.310 nan 0.000 0.501 129 A N 0.893 123.765 122.820 0.085 0.000 2.208 129 A HA 0.517 4.794 4.320 -0.071 0.000 0.209 129 A C 1.726 179.382 177.584 0.120 0.000 1.161 129 A CA 0.722 52.815 52.037 0.093 0.000 0.782 129 A CB -0.676 18.365 19.000 0.068 0.000 0.816 129 A HN 0.825 nan 8.150 nan 0.000 0.477 130 G N -2.656 106.221 108.800 0.128 0.000 2.159 130 G HA2 -0.293 3.624 3.960 -0.071 0.000 0.256 130 G HA3 -0.293 3.624 3.960 -0.071 0.000 0.256 130 G C -0.075 174.933 174.900 0.180 0.000 0.977 130 G CA 0.581 45.767 45.100 0.143 0.000 0.652 130 G HN 1.191 nan 8.290 nan 0.000 0.531 131 Y N -0.418 119.896 120.300 0.024 0.000 2.441 131 Y HA 0.693 5.198 4.550 -0.076 0.000 0.334 131 Y C -0.566 175.322 175.900 -0.019 0.000 1.061 131 Y CA -1.161 56.953 58.100 0.022 0.000 1.032 131 Y CB 1.524 39.998 38.460 0.024 0.000 1.266 131 Y HN 0.300 nan 8.280 nan 0.000 0.441 132 R N 5.012 125.175 120.500 -0.561 0.000 2.515 132 R HA 0.402 4.699 4.340 -0.071 0.000 0.278 132 R C -1.820 174.184 176.300 -0.494 0.000 1.107 132 R CA -0.518 55.293 56.100 -0.482 0.000 0.945 132 R CB 1.616 31.549 30.300 -0.611 0.000 1.219 132 R HN 0.859 nan 8.270 nan 0.000 0.434 133 E N 2.692 122.743 120.200 -0.248 0.000 2.312 133 E HA 0.834 5.141 4.350 -0.071 0.000 0.267 133 E C -0.758 175.981 176.600 0.232 0.000 0.894 133 E CA -1.222 55.222 56.400 0.073 0.000 0.773 133 E CB 2.611 32.360 29.700 0.082 0.000 1.241 133 E HN 0.698 nan 8.360 nan 0.000 0.432 134 G N 0.772 109.831 108.800 0.432 0.000 2.338 134 G HA2 0.336 4.254 3.960 -0.071 0.000 0.295 134 G HA3 0.336 4.254 3.960 -0.071 0.000 0.295 134 G C -1.828 173.252 174.900 0.299 0.000 1.461 134 G CA -1.095 44.275 45.100 0.449 0.000 0.817 134 G HN 0.300 nan 8.290 nan 0.000 0.556 135 F N -0.062 120.035 119.950 0.246 0.000 2.385 135 F HA 0.779 5.261 4.527 -0.074 0.000 0.336 135 F C 0.744 176.521 175.800 -0.038 0.000 1.100 135 F CA -0.323 57.714 58.000 0.062 0.000 1.116 135 F CB 1.591 40.533 39.000 -0.096 0.000 1.166 135 F HN 0.222 nan 8.300 nan 0.000 0.511 136 L N 1.404 122.595 121.223 -0.054 0.000 2.371 136 L HA 0.426 4.724 4.340 -0.071 0.000 0.262 136 L C -1.361 175.266 176.870 -0.406 0.000 1.006 136 L CA -0.907 53.766 54.840 -0.279 0.000 0.818 136 L CB 2.037 43.772 42.059 -0.540 0.000 1.354 136 L HN 0.559 nan 8.230 nan 0.000 0.415 137 W N 2.526 123.607 121.300 -0.365 0.000 2.388 137 W HA 0.374 4.991 4.660 -0.072 0.000 0.308 137 W C 0.244 176.633 176.519 -0.217 0.000 1.263 137 W CA -0.072 57.014 57.345 -0.432 0.000 1.286 137 W CB 0.582 29.345 29.460 -1.161 0.000 1.294 137 W HN 0.154 nan 8.180 nan 0.000 0.493 138 K N 4.559 125.061 120.400 0.169 0.000 2.292 138 K HA 0.384 4.661 4.320 -0.071 0.000 0.257 138 K C 0.054 176.644 176.600 -0.015 0.000 0.940 138 K CA -0.917 55.422 56.287 0.087 0.000 0.811 138 K CB 1.103 33.599 32.500 -0.008 0.000 1.120 138 K HN 0.447 nan 8.250 nan 0.000 0.428 139 R N 2.091 122.437 120.500 -0.257 0.000 2.590 139 R HA 0.094 4.391 4.340 -0.071 0.000 0.274 139 R C 0.102 176.254 176.300 -0.246 0.000 1.061 139 R CA 0.178 55.906 56.100 -0.620 0.000 1.081 139 R CB 0.486 30.405 30.300 -0.636 0.000 0.984 139 R HN 0.855 nan 8.270 nan 0.000 0.448 140 G N 2.108 110.783 108.800 -0.209 0.000 2.594 140 G HA2 -0.045 3.872 3.960 -0.071 0.000 0.243 140 G HA3 -0.045 3.872 3.960 -0.071 0.000 0.243 140 G C 0.635 175.499 174.900 -0.060 0.000 1.229 140 G CA -0.414 44.634 45.100 -0.088 0.000 0.843 140 G HN 0.854 nan 8.290 nan 0.000 0.578 141 R N -0.199 120.293 120.500 -0.013 0.000 2.094 141 R HA -0.113 4.184 4.340 -0.071 0.000 0.239 141 R C 0.779 177.094 176.300 0.025 0.000 1.137 141 R CA 2.238 58.347 56.100 0.014 0.000 0.943 141 R CB 0.050 30.384 30.300 0.057 0.000 0.850 141 R HN 0.591 nan 8.270 nan 0.000 0.433 142 D N -1.541 118.872 120.400 0.021 0.000 2.502 142 D HA -0.027 4.571 4.640 -0.071 0.000 0.232 142 D C 0.475 176.774 176.300 -0.002 0.000 1.137 142 D CA 0.132 54.145 54.000 0.022 0.000 0.827 142 D CB 0.128 40.954 40.800 0.043 0.000 1.141 142 D HN 0.376 nan 8.370 nan 0.000 0.517 143 N N 0.579 119.269 118.700 -0.016 0.000 2.398 143 N HA 0.040 4.737 4.740 -0.071 0.000 0.188 143 N C 1.564 177.055 175.510 -0.033 0.000 1.122 143 N CA 1.069 54.110 53.050 -0.015 0.000 0.866 143 N CB 0.195 38.680 38.487 -0.003 0.000 0.970 143 N HN 0.102 nan 8.380 nan 0.000 0.462 144 G N -1.465 107.291 108.800 -0.074 0.000 2.212 144 G HA2 -0.327 3.590 3.960 -0.071 0.000 0.266 144 G HA3 -0.327 3.590 3.960 -0.071 0.000 0.266 144 G C -0.225 174.621 174.900 -0.090 0.000 0.978 144 G CA 0.630 45.678 45.100 -0.086 0.000 0.632 144 G HN 0.540 nan 8.290 nan 0.000 0.537 145 Q N -0.821 118.931 119.800 -0.081 0.000 2.222 145 Q HA 0.723 5.020 4.340 -0.071 0.000 0.252 145 Q C -0.401 175.556 176.000 -0.071 0.000 0.926 145 Q CA -0.573 55.239 55.803 0.014 0.000 0.899 145 Q CB 1.512 30.282 28.738 0.054 0.000 1.250 145 Q HN 0.399 nan 8.270 nan 0.000 0.441 146 F N 1.074 121.086 119.950 0.103 0.000 2.415 146 F HA 0.598 5.082 4.527 -0.071 0.000 0.348 146 F C 0.123 176.101 175.800 0.295 0.000 1.119 146 F CA -0.663 57.435 58.000 0.164 0.000 1.069 146 F CB 0.886 39.978 39.000 0.153 0.000 1.124 146 F HN 0.281 nan 8.300 nan 0.000 0.472 147 L N 1.805 123.281 121.223 0.422 0.000 2.341 147 L HA 0.475 4.772 4.340 -0.071 0.000 0.267 147 L C -0.000 176.964 176.870 0.157 0.000 1.009 147 L CA -1.106 53.952 54.840 0.363 0.000 0.819 147 L CB 2.178 44.344 42.059 0.179 0.000 1.323 147 L HN 0.508 nan 8.230 nan 0.000 0.425 148 S N 2.486 118.100 115.700 -0.144 0.000 2.481 148 S HA 0.399 4.826 4.470 -0.071 0.000 0.276 148 S C -0.465 174.115 174.600 -0.033 0.000 1.247 148 S CA -0.525 57.385 58.200 -0.483 0.000 1.053 148 S CB -0.037 62.756 63.200 -0.678 0.000 0.925 148 S HN 0.457 nan 8.310 nan 0.000 0.491 149 R N 3.493 124.009 120.500 0.026 0.000 2.628 149 R HA 0.327 4.625 4.340 -0.071 0.000 0.288 149 R C -0.779 175.439 176.300 -0.138 0.000 0.980 149 R CA -0.800 55.317 56.100 0.029 0.000 0.891 149 R CB 1.565 31.845 30.300 -0.032 0.000 1.188 149 R HN 0.713 nan 8.270 nan 0.000 0.450 150 K N 2.527 122.635 120.400 -0.486 0.000 2.349 150 K HA 0.249 4.526 4.320 -0.071 0.000 0.288 150 K C -0.927 175.540 176.600 -0.222 0.000 1.058 150 K CA 0.058 55.890 56.287 -0.760 0.000 0.953 150 K CB 0.355 32.332 32.500 -0.871 0.000 0.997 150 K HN 0.249 nan 8.250 nan 0.000 0.477 151 F N 3.078 122.909 119.950 -0.199 0.000 2.458 151 F HA 0.411 4.895 4.527 -0.071 0.000 0.330 151 F C -0.253 175.615 175.800 0.113 0.000 1.082 151 F CA -0.699 57.237 58.000 -0.108 0.000 0.995 151 F CB 1.908 40.596 39.000 -0.520 0.000 1.170 151 F HN 0.084 nan 8.300 nan 0.000 0.478 152 V N 4.282 124.358 119.914 0.271 0.000 2.569 152 V HA 0.370 4.447 4.120 -0.071 0.000 0.301 152 V C -1.234 174.946 176.094 0.144 0.000 1.044 152 V CA -0.733 61.677 62.300 0.184 0.000 0.874 152 V CB 1.884 33.794 31.823 0.146 0.000 1.002 152 V HN 0.509 nan 8.190 nan 0.000 0.424 153 L N 4.645 125.937 121.223 0.115 0.000 2.280 153 L HA 0.814 5.111 4.340 -0.071 0.000 0.287 153 L C -0.004 176.832 176.870 -0.057 0.000 1.023 153 L CA 0.461 55.358 54.840 0.093 0.000 0.819 153 L CB 1.627 43.813 42.059 0.211 0.000 1.212 153 L HN 0.778 nan 8.230 nan 0.000 0.420 154 T N 2.856 117.428 114.554 0.030 0.000 2.930 154 T HA 0.336 4.644 4.350 -0.071 0.000 0.313 154 T C 0.698 175.464 174.700 0.111 0.000 1.019 154 T CA -0.378 61.792 62.100 0.118 0.000 1.004 154 T CB 0.604 69.598 68.868 0.210 0.000 0.987 154 T HN 0.831 nan 8.240 nan 0.000 0.456 155 E N 2.708 122.981 120.200 0.122 0.000 2.153 155 E HA -0.130 4.177 4.350 -0.071 0.000 0.194 155 E C 2.102 178.755 176.600 0.089 0.000 0.988 155 E CA 0.591 57.055 56.400 0.107 0.000 0.811 155 E CB 0.115 29.891 29.700 0.126 0.000 0.746 155 E HN 0.609 nan 8.360 nan 0.000 0.466 156 R N 1.372 121.930 120.500 0.096 0.000 2.120 156 R HA -0.161 4.136 4.340 -0.071 0.000 0.234 156 R C 1.324 177.660 176.300 0.059 0.000 1.123 156 R CA 1.409 57.550 56.100 0.068 0.000 0.975 156 R CB 0.091 30.433 30.300 0.069 0.000 0.866 156 R HN 0.178 nan 8.270 nan 0.000 0.446 157 E N -1.139 119.104 120.200 0.070 0.000 2.472 157 E HA 0.097 4.404 4.350 -0.071 0.000 0.196 157 E C 0.525 177.144 176.600 0.031 0.000 1.033 157 E CA 0.390 56.819 56.400 0.048 0.000 0.886 157 E CB 0.742 30.473 29.700 0.052 0.000 0.944 157 E HN 0.604 nan 8.360 nan 0.000 0.492 158 G N 1.479 110.303 108.800 0.040 0.000 2.176 158 G HA2 -0.234 3.683 3.960 -0.071 0.000 0.252 158 G HA3 -0.234 3.683 3.960 -0.071 0.000 0.252 158 G C 0.017 174.914 174.900 -0.005 0.000 1.024 158 G CA 0.310 45.424 45.100 0.024 0.000 0.755 158 G HN 0.489 nan 8.290 nan 0.000 0.507 159 A N -1.320 121.502 122.820 0.003 0.000 2.587 159 A HA 0.878 5.155 4.320 -0.071 0.000 0.293 159 A C -0.879 176.699 177.584 -0.010 0.000 1.087 159 A CA -0.439 51.582 52.037 -0.027 0.000 0.692 159 A CB 1.750 20.716 19.000 -0.056 0.000 1.291 159 A HN 1.558 nan 8.150 nan 0.000 0.407 160 L N 1.477 122.680 121.223 -0.033 0.000 2.282 160 L HA 0.716 5.014 4.340 -0.071 0.000 0.288 160 L C -0.046 176.775 176.870 -0.083 0.000 1.033 160 L CA -0.044 54.798 54.840 0.003 0.000 0.807 160 L CB 0.952 43.037 42.059 0.044 0.000 1.209 160 L HN 0.756 nan 8.230 nan 0.000 0.423 161 K N 3.830 124.174 120.400 -0.094 0.000 2.443 161 K HA 0.682 4.959 4.320 -0.071 0.000 0.251 161 K C -1.662 174.721 176.600 -0.362 0.000 0.972 161 K CA -0.839 55.266 56.287 -0.305 0.000 0.833 161 K CB 2.098 34.356 32.500 -0.403 0.000 1.317 161 K HN 0.576 nan 8.250 nan 0.000 0.441 162 Y N -1.490 118.340 120.300 -0.783 0.000 2.615 162 Y HA 0.726 5.233 4.550 -0.072 0.000 0.341 162 Y C -1.678 173.703 175.900 -0.864 0.000 1.089 162 Y CA -1.531 56.006 58.100 -0.938 0.000 1.049 162 Y CB 1.347 38.848 38.460 -1.598 0.000 1.296 162 Y HN 0.438 nan 8.280 nan 0.000 0.470 163 F N 2.044 121.819 119.950 -0.293 0.000 2.551 163 F HA 0.522 5.005 4.527 -0.072 0.000 0.316 163 F C -0.274 175.464 175.800 -0.104 0.000 1.089 163 F CA -0.787 57.083 58.000 -0.217 0.000 0.915 163 F CB 2.029 40.926 39.000 -0.171 0.000 1.186 163 F HN 0.768 nan 8.300 nan 0.000 0.456 171 P HA 0.354 nan 4.420 nan 0.000 0.274 171 P C 0.506 177.465 177.300 -0.568 0.000 1.237 171 P CA -0.352 62.219 63.100 -0.882 0.000 0.793 171 P CB 1.734 32.808 31.700 -1.043 0.000 0.977 172 K N 1.156 121.140 120.400 -0.693 0.000 2.103 172 K HA 0.137 4.415 4.320 -0.071 0.000 0.204 172 K C 0.248 176.448 176.600 -0.667 0.000 1.052 172 K CA 1.108 57.043 56.287 -0.586 0.000 0.945 172 K CB -0.314 31.815 32.500 -0.619 0.000 0.722 172 K HN 0.617 nan 8.250 nan 0.000 0.443 173 A N -0.484 121.769 122.820 -0.945 0.000 2.547 173 A HA 0.601 4.879 4.320 -0.071 0.000 0.297 173 A C -1.662 175.553 177.584 -0.615 0.000 1.056 173 A CA -0.783 50.831 52.037 -0.705 0.000 0.688 173 A CB 1.975 20.545 19.000 -0.717 0.000 1.282 173 A HN -0.100 nan 8.150 nan 0.000 0.400 174 V N 2.921 122.584 119.914 -0.417 0.000 2.376 174 V HA 0.485 4.563 4.120 -0.071 0.000 0.287 174 V C -0.363 175.515 176.094 -0.360 0.000 1.015 174 V CA -0.010 62.091 62.300 -0.332 0.000 0.834 174 V CB 1.173 32.861 31.823 -0.225 0.000 1.001 174 V HN 0.884 nan 8.190 nan 0.000 0.428 175 M N 4.996 124.338 119.600 -0.429 0.000 2.072 175 M HA 0.479 4.916 4.480 -0.071 0.000 0.331 175 M C -0.207 175.970 176.300 -0.206 0.000 1.004 175 M CA -0.512 54.369 55.300 -0.698 0.000 0.952 175 M CB 1.622 33.663 32.600 -0.931 0.000 1.511 175 M HN 0.442 nan 8.290 nan 0.000 0.422 176 K N 2.492 122.931 120.400 0.065 0.000 2.401 176 K HA 0.171 4.448 4.320 -0.071 0.000 0.278 176 K C 0.815 177.409 176.600 -0.009 0.000 1.018 176 K CA -0.038 56.275 56.287 0.044 0.000 0.981 176 K CB 1.210 33.748 32.500 0.064 0.000 0.933 176 K HN 0.673 nan 8.250 nan 0.000 0.477 177 I N 2.439 122.935 120.570 -0.123 0.000 2.361 177 I HA -0.312 3.816 4.170 -0.071 0.000 0.251 177 I C 2.407 178.319 176.117 -0.342 0.000 1.133 177 I CA 1.389 62.596 61.300 -0.156 0.000 1.413 177 I CB -0.353 37.578 38.000 -0.115 0.000 1.073 177 I HN 0.735 nan 8.210 nan 0.000 0.424 178 E N 0.417 120.194 120.200 -0.704 0.000 2.204 178 E HA -0.249 4.058 4.350 -0.071 0.000 0.195 178 E C 1.208 177.550 176.600 -0.430 0.000 0.990 178 E CA 1.344 57.161 56.400 -0.973 0.000 0.821 178 E CB -0.322 28.694 29.700 -1.141 0.000 0.750 178 E HN 0.602 nan 8.360 nan 0.000 0.477 179 H N -0.000 119.034 119.070 -0.059 0.000 2.549 179 H HA 0.361 4.875 4.556 -0.071 0.000 0.279 179 H C 0.136 175.532 175.328 0.113 0.000 1.018 179 H CA -0.109 55.951 56.048 0.019 0.000 1.175 179 H CB 0.285 30.018 29.762 -0.048 0.000 1.485 179 H HN 0.102 nan 8.280 nan 0.000 0.543 180 L N 1.139 122.476 121.223 0.190 0.000 2.325 180 L HA 0.262 4.559 4.340 -0.071 0.000 0.279 180 L C 0.252 177.197 176.870 0.125 0.000 1.054 180 L CA -0.450 54.492 54.840 0.172 0.000 0.804 180 L CB 1.256 43.379 42.059 0.107 0.000 1.200 180 L HN 0.086 nan 8.230 nan 0.000 0.436 181 N N 1.406 120.175 118.700 0.116 0.000 2.571 181 N HA 0.849 5.546 4.740 -0.071 0.000 0.273 181 N C -1.788 173.752 175.510 0.049 0.000 1.340 181 N CA -0.406 52.698 53.050 0.090 0.000 0.789 181 N CB 2.366 40.926 38.487 0.121 0.000 1.514 181 N HN 0.670 nan 8.380 nan 0.000 0.499 182 A N 0.151 122.995 122.820 0.038 0.000 2.547 182 A HA 0.673 4.950 4.320 -0.071 0.000 0.297 182 A C -1.320 176.251 177.584 -0.021 0.000 1.056 182 A CA -0.539 51.496 52.037 -0.002 0.000 0.688 182 A CB 1.414 20.445 19.000 0.052 0.000 1.282 182 A HN 0.527 nan 8.150 nan 0.000 0.400 183 T N 0.935 115.354 114.554 -0.226 0.000 2.956 183 T HA 0.602 4.910 4.350 -0.071 0.000 0.312 183 T C -1.409 173.023 174.700 -0.446 0.000 1.151 183 T CA -0.277 61.620 62.100 -0.339 0.000 1.024 183 T CB 0.333 68.958 68.868 -0.404 0.000 1.140 183 T HN 0.437 nan 8.240 nan 0.000 0.473 184 F N 3.319 123.012 119.950 -0.429 0.000 2.495 184 F HA 0.377 4.860 4.527 -0.073 0.000 0.365 184 F C 1.353 177.075 175.800 -0.130 0.000 1.090 184 F CA 0.161 57.984 58.000 -0.294 0.000 1.235 184 F CB 0.905 39.681 39.000 -0.373 0.000 1.119 184 F HN 0.315 nan 8.300 nan 0.000 0.562 185 Q N 5.554 125.419 119.800 0.109 0.000 3.048 185 Q HA 0.173 4.470 4.340 -0.071 0.000 0.337 185 Q C -2.009 174.056 176.000 0.108 0.000 0.845 185 Q CA -1.413 54.458 55.803 0.113 0.000 0.942 185 Q CB 0.917 29.734 28.738 0.132 0.000 1.454 185 Q HN 0.378 nan 8.270 nan 0.000 0.392 186 P HA -0.132 nan 4.420 nan 0.000 0.217 186 P C 1.045 178.353 177.300 0.014 0.000 1.150 186 P CA 1.250 64.397 63.100 0.080 0.000 0.832 186 P CB 0.371 32.106 31.700 0.059 0.000 0.787 187 A N 0.608 123.433 122.820 0.010 0.000 1.897 187 A HA -0.149 4.128 4.320 -0.071 0.000 0.215 187 A C 2.408 179.960 177.584 -0.054 0.000 1.181 187 A CA 1.620 53.646 52.037 -0.019 0.000 0.620 187 A CB -1.101 17.903 19.000 0.007 0.000 0.821 187 A HN 0.130 nan 8.150 nan 0.000 0.443 188 K N -0.193 120.169 120.400 -0.063 0.000 2.057 188 K HA -0.040 4.237 4.320 -0.071 0.000 0.206 188 K C 1.700 178.188 176.600 -0.187 0.000 1.050 188 K CA 1.575 57.758 56.287 -0.173 0.000 0.935 188 K CB -0.266 32.124 32.500 -0.183 0.000 0.715 188 K HN 0.480 nan 8.250 nan 0.000 0.439 189 I N 0.117 120.633 120.570 -0.091 0.000 2.761 189 I HA -0.036 4.092 4.170 -0.071 0.000 0.261 189 I C 1.075 177.187 176.117 -0.009 0.000 1.198 189 I CA 0.852 62.132 61.300 -0.033 0.000 1.482 189 I CB -0.014 38.059 38.000 0.121 0.000 1.100 189 I HN 0.550 nan 8.210 nan 0.000 0.445 190 G N 1.108 109.876 108.800 -0.052 0.000 2.171 190 G HA2 -0.264 3.653 3.960 -0.071 0.000 0.238 190 G HA3 -0.264 3.653 3.960 -0.071 0.000 0.238 190 G C 0.094 174.906 174.900 -0.146 0.000 1.039 190 G CA 0.027 45.074 45.100 -0.089 0.000 0.759 190 G HN 0.533 nan 8.290 nan 0.000 0.501 191 H N -0.640 118.275 119.070 -0.259 0.000 3.029 191 H HA 0.358 4.871 4.556 -0.072 0.000 0.358 191 H C -2.260 172.923 175.328 -0.242 0.000 1.129 191 H CA -0.773 55.034 56.048 -0.401 0.000 1.230 191 H CB 2.567 31.874 29.762 -0.759 0.000 1.827 191 H HN -0.022 nan 8.280 nan 0.000 0.530 192 P HA -0.056 nan 4.420 nan 0.000 0.225 192 P C 0.307 177.732 177.300 0.208 0.000 1.148 192 P CA 1.242 64.246 63.100 -0.159 0.000 0.779 192 P CB 0.128 31.642 31.700 -0.311 0.000 0.780 193 H N -1.227 118.034 119.070 0.319 0.000 2.528 193 H HA 0.312 4.827 4.556 -0.069 0.000 0.282 193 H C 0.993 176.563 175.328 0.403 0.000 1.097 193 H CA -0.774 55.496 56.048 0.370 0.000 1.121 193 H CB 0.376 30.386 29.762 0.413 0.000 1.590 193 H HN 0.073 nan 8.280 nan 0.000 0.553 194 G N 1.585 110.638 108.800 0.421 0.000 2.354 194 G HA2 0.276 4.193 3.960 -0.071 0.000 0.266 194 G HA3 0.276 4.193 3.960 -0.071 0.000 0.266 194 G C -0.710 174.309 174.900 0.198 0.000 1.242 194 G CA -0.272 45.002 45.100 0.291 0.000 0.923 194 G HN 0.125 nan 8.290 nan 0.000 0.476 195 L N 1.776 122.994 121.223 -0.009 0.000 2.341 195 L HA 0.483 4.780 4.340 -0.071 0.000 0.278 195 L C -0.030 176.742 176.870 -0.164 0.000 1.005 195 L CA -0.748 53.868 54.840 -0.374 0.000 0.818 195 L CB 2.110 43.791 42.059 -0.631 0.000 1.259 195 L HN 0.577 nan 8.230 nan 0.000 0.418 196 Q N 3.692 123.400 119.800 -0.154 0.000 2.303 196 Q HA 0.575 4.872 4.340 -0.071 0.000 0.257 196 Q C -1.669 174.213 176.000 -0.197 0.000 0.941 196 Q CA -0.601 55.133 55.803 -0.116 0.000 0.931 196 Q CB 1.384 30.153 28.738 0.053 0.000 1.215 196 Q HN 0.625 nan 8.270 nan 0.000 0.437 197 V N 3.932 123.693 119.914 -0.255 0.000 2.459 197 V HA 0.470 4.548 4.120 -0.071 0.000 0.295 197 V C 0.049 176.059 176.094 -0.140 0.000 1.029 197 V CA -0.553 61.644 62.300 -0.171 0.000 0.874 197 V CB 1.654 33.366 31.823 -0.185 0.000 0.985 197 V HN 0.955 nan 8.190 nan 0.000 0.438 198 T N 1.852 116.396 114.554 -0.016 0.000 2.885 198 T HA 0.722 5.029 4.350 -0.071 0.000 0.285 198 T C -1.212 173.582 174.700 0.157 0.000 1.019 198 T CA -0.705 61.421 62.100 0.043 0.000 1.010 198 T CB 1.878 70.810 68.868 0.106 0.000 1.022 198 T HN 0.541 nan 8.240 nan 0.000 0.466 199 Y N 2.299 122.595 120.300 -0.007 0.000 2.421 199 Y HA 0.658 5.166 4.550 -0.071 0.000 0.339 199 Y C -1.864 174.049 175.900 0.020 0.000 0.996 199 Y CA -2.029 56.084 58.100 0.023 0.000 1.046 199 Y CB 1.716 40.183 38.460 0.010 0.000 1.226 199 Y HN 0.872 nan 8.280 nan 0.000 0.445 200 L N 7.090 128.023 121.223 -0.483 0.000 2.265 200 L HA 0.581 4.879 4.340 -0.071 0.000 0.289 200 L C -1.164 175.152 176.870 -0.924 0.000 1.033 200 L CA -0.213 54.318 54.840 -0.515 0.000 0.814 200 L CB 0.667 42.547 42.059 -0.298 0.000 1.203 200 L HN 0.691 nan 8.230 nan 0.000 0.423 201 K N 3.523 123.513 120.400 -0.683 0.000 2.482 201 K HA 0.539 4.816 4.320 -0.071 0.000 0.251 201 K C 0.019 176.404 176.600 -0.358 0.000 0.936 201 K CA 0.468 56.422 56.287 -0.556 0.000 0.791 201 K CB 1.617 33.877 32.500 -0.399 0.000 1.213 201 K HN 0.735 nan 8.250 nan 0.000 0.428 202 D N 2.433 122.615 120.400 -0.362 0.000 2.907 202 D HA -0.215 4.382 4.640 -0.071 0.000 0.226 202 D C 0.207 176.305 176.300 -0.337 0.000 1.141 202 D CA 1.234 55.048 54.000 -0.309 0.000 0.779 202 D CB -2.201 38.469 40.800 -0.218 0.000 1.095 202 D HN 0.963 nan 8.370 nan 0.000 0.430 203 N N -1.633 116.822 118.700 -0.408 0.000 2.708 203 N HA -0.179 4.518 4.740 -0.071 0.000 0.251 203 N C 0.032 175.341 175.510 -0.336 0.000 1.123 203 N CA 2.051 54.852 53.050 -0.415 0.000 0.739 203 N CB -1.079 37.108 38.487 -0.500 0.000 1.113 203 N HN 1.561 nan 8.380 nan 0.000 0.561 204 S N -0.868 114.686 115.700 -0.243 0.000 2.498 204 S HA 0.563 4.990 4.470 -0.071 0.000 0.317 204 S C -0.303 174.279 174.600 -0.030 0.000 1.090 204 S CA -0.365 57.762 58.200 -0.122 0.000 1.089 204 S CB 1.012 64.146 63.200 -0.109 0.000 0.997 204 S HN 0.177 nan 8.310 nan 0.000 0.470 205 T N 4.834 119.408 114.554 0.034 0.000 2.749 205 T HA 0.333 4.640 4.350 -0.071 0.000 0.295 205 T C 0.039 174.806 174.700 0.113 0.000 0.936 205 T CA -0.337 61.798 62.100 0.058 0.000 1.060 205 T CB 0.383 69.303 68.868 0.087 0.000 0.904 205 T HN 0.594 nan 8.240 nan 0.000 0.500 206 R N 3.580 124.090 120.500 0.017 0.000 2.308 206 R HA 0.253 4.550 4.340 -0.071 0.000 0.305 206 R C -0.464 175.711 176.300 -0.208 0.000 1.053 206 R CA -0.432 55.511 56.100 -0.262 0.000 0.957 206 R CB 0.164 30.372 30.300 -0.152 0.000 1.022 206 R HN 0.400 nan 8.270 nan 0.000 0.461 207 N N 5.105 123.597 118.700 -0.347 0.000 2.422 207 N HA 0.259 4.956 4.740 -0.071 0.000 0.266 207 N C -0.748 174.335 175.510 -0.711 0.000 1.007 207 N CA -0.226 52.512 53.050 -0.520 0.000 0.941 207 N CB 1.013 39.150 38.487 -0.583 0.000 1.115 207 N HN 0.408 nan 8.380 nan 0.000 0.492 208 I N 2.885 123.040 120.570 -0.691 0.000 2.404 208 I HA 0.412 4.539 4.170 -0.071 0.000 0.293 208 I C -0.416 175.270 176.117 -0.719 0.000 0.992 208 I CA -0.583 60.380 61.300 -0.562 0.000 1.149 208 I CB 0.523 38.340 38.000 -0.306 0.000 1.315 208 I HN 0.272 nan 8.210 nan 0.000 0.446 209 F N 6.945 126.826 119.950 -0.116 0.000 2.460 209 F HA 0.582 5.066 4.527 -0.072 0.000 0.341 209 F C 0.364 176.191 175.800 0.045 0.000 1.130 209 F CA -0.694 57.285 58.000 -0.034 0.000 0.962 209 F CB 1.396 40.396 39.000 -0.000 0.000 1.171 209 F HN 0.258 nan 8.300 nan 0.000 0.436 210 I N 1.222 121.881 120.570 0.149 0.000 2.934 210 I HA 0.830 4.958 4.170 -0.071 0.000 0.306 210 I C -1.521 174.685 176.117 0.149 0.000 1.110 210 I CA -1.361 59.960 61.300 0.036 0.000 1.019 210 I CB 2.636 40.430 38.000 -0.343 0.000 1.227 210 I HN 0.582 nan 8.210 nan 0.000 0.434 211 Y N 0.002 120.319 120.300 0.027 0.000 2.670 211 Y HA 0.654 5.160 4.550 -0.073 0.000 0.334 211 Y C -1.521 174.453 175.900 0.125 0.000 1.185 211 Y CA -1.048 57.048 58.100 -0.007 0.000 1.053 211 Y CB 1.167 39.442 38.460 -0.308 0.000 1.298 211 Y HN 0.752 nan 8.280 nan 0.000 0.459 212 H N 1.515 120.824 119.070 0.399 0.000 2.637 212 H HA 0.348 4.864 4.556 -0.067 0.000 0.363 212 H C 0.051 175.732 175.328 0.587 0.000 1.131 212 H CA -0.504 55.800 56.048 0.426 0.000 1.183 212 H CB 2.458 32.414 29.762 0.322 0.000 1.637 212 H HN 0.985 nan 8.280 nan 0.000 0.531 213 E N 1.581 122.116 120.200 0.557 0.000 2.204 213 E HA -0.122 4.185 4.350 -0.071 0.000 0.195 213 E C -0.009 176.995 176.600 0.673 0.000 0.990 213 E CA 0.849 57.582 56.400 0.555 0.000 0.821 213 E CB 0.277 30.186 29.700 0.349 0.000 0.750 213 E HN 0.448 nan 8.360 nan 0.000 0.477 214 D N 0.003 120.874 120.400 0.784 0.000 2.347 214 D HA 0.112 4.710 4.640 -0.071 0.000 0.235 214 D C 1.131 177.525 176.300 0.156 0.000 1.149 214 D CA -0.128 54.120 54.000 0.414 0.000 0.850 214 D CB 1.250 42.221 40.800 0.284 0.000 1.061 214 D HN 0.007 nan 8.370 nan 0.000 0.487 215 G N 4.194 112.929 108.800 -0.109 0.000 2.442 215 G HA2 -0.303 3.614 3.960 -0.071 0.000 0.219 215 G HA3 -0.303 3.614 3.960 -0.071 0.000 0.219 215 G C 1.359 176.158 174.900 -0.169 0.000 1.141 215 G CA 0.764 45.568 45.100 -0.493 0.000 0.763 215 G HN 0.542 nan 8.290 nan 0.000 0.554 216 K N 0.219 120.582 120.400 -0.062 0.000 2.057 216 K HA -0.108 4.169 4.320 -0.071 0.000 0.207 216 K C 2.318 178.917 176.600 -0.002 0.000 1.049 216 K CA 1.335 57.618 56.287 -0.007 0.000 0.931 216 K CB -0.075 32.434 32.500 0.014 0.000 0.714 216 K HN 0.153 nan 8.250 nan 0.000 0.440 217 E N 0.827 120.983 120.200 -0.074 0.000 2.072 217 E HA -0.179 4.128 4.350 -0.071 0.000 0.191 217 E C 2.002 178.660 176.600 0.097 0.000 0.985 217 E CA 0.810 57.130 56.400 -0.134 0.000 0.801 217 E CB -0.249 29.090 29.700 -0.602 0.000 0.750 217 E HN 0.326 nan 8.360 nan 0.000 0.452 218 I N 0.454 121.126 120.570 0.169 0.000 2.353 218 I HA -0.184 3.944 4.170 -0.071 0.000 0.248 218 I C 2.100 178.459 176.117 0.404 0.000 1.119 218 I CA 0.702 62.214 61.300 0.352 0.000 1.417 218 I CB 0.059 38.283 38.000 0.372 0.000 1.078 218 I HN -0.156 nan 8.210 nan 0.000 0.421 219 V N 0.440 120.513 119.914 0.266 0.000 2.548 219 V HA -0.221 3.857 4.120 -0.071 0.000 0.249 219 V C 2.015 178.223 176.094 0.190 0.000 1.055 219 V CA 1.815 64.273 62.300 0.264 0.000 1.065 219 V CB -0.840 31.030 31.823 0.078 0.000 0.681 219 V HN 0.360 nan 8.190 nan 0.000 0.462 220 D N -0.971 119.498 120.400 0.114 0.000 2.144 220 D HA -0.157 4.440 4.640 -0.071 0.000 0.200 220 D C 1.881 178.216 176.300 0.058 0.000 0.978 220 D CA 1.071 55.094 54.000 0.037 0.000 0.833 220 D CB -0.224 40.629 40.800 0.089 0.000 0.961 220 D HN 0.566 nan 8.370 nan 0.000 0.470 221 W N 0.240 121.589 121.300 0.082 0.000 2.358 221 W HA -0.151 4.475 4.660 -0.057 0.000 0.303 221 W C 2.148 178.696 176.519 0.048 0.000 1.208 221 W CA 0.345 57.715 57.345 0.042 0.000 1.274 221 W CB -0.577 28.873 29.460 -0.017 0.000 1.138 221 W HN -0.071 nan 8.180 nan 0.000 0.515 222 F N 1.811 121.857 119.950 0.160 0.000 2.069 222 F HA -0.266 4.217 4.527 -0.073 0.000 0.298 222 F C 2.090 177.879 175.800 -0.019 0.000 1.113 222 F CA 1.966 59.979 58.000 0.021 0.000 1.214 222 F CB -0.930 38.108 39.000 0.064 0.000 0.978 222 F HN -0.195 nan 8.300 nan 0.000 0.474 223 N N 0.647 119.251 118.700 -0.160 0.000 2.244 223 N HA -0.115 4.582 4.740 -0.071 0.000 0.183 223 N C 2.020 177.454 175.510 -0.127 0.000 1.016 223 N CA 1.214 54.095 53.050 -0.282 0.000 0.866 223 N CB -0.588 37.605 38.487 -0.490 0.000 0.980 223 N HN 0.426 nan 8.380 nan 0.000 0.430 224 A N 1.558 124.364 122.820 -0.023 0.000 1.902 224 A HA -0.083 4.195 4.320 -0.071 0.000 0.217 224 A C 2.388 179.911 177.584 -0.101 0.000 1.181 224 A CA 0.952 52.966 52.037 -0.039 0.000 0.623 224 A CB -0.740 18.255 19.000 -0.009 0.000 0.818 224 A HN 0.187 nan 8.150 nan 0.000 0.443 225 L N -1.150 120.048 121.223 -0.041 0.000 2.046 225 L HA -0.193 4.104 4.340 -0.071 0.000 0.208 225 L C 2.850 179.637 176.870 -0.138 0.000 1.077 225 L CA 1.506 56.318 54.840 -0.047 0.000 0.747 225 L CB -0.444 41.614 42.059 -0.001 0.000 0.896 225 L HN 0.344 nan 8.230 nan 0.000 0.432 226 R N -0.210 120.136 120.500 -0.258 0.000 2.096 226 R HA -0.128 4.169 4.340 -0.071 0.000 0.235 226 R C 2.439 178.590 176.300 -0.248 0.000 1.127 226 R CA 1.232 57.197 56.100 -0.226 0.000 0.968 226 R CB -0.483 29.658 30.300 -0.265 0.000 0.861 226 R HN 0.365 nan 8.270 nan 0.000 0.440 227 A N 1.335 123.792 122.820 -0.605 0.000 1.877 227 A HA -0.110 4.168 4.320 -0.071 0.000 0.216 227 A C 2.393 179.723 177.584 -0.424 0.000 1.186 227 A CA 1.651 53.075 52.037 -1.022 0.000 0.620 227 A CB -0.712 17.386 19.000 -1.504 0.000 0.822 227 A HN 0.384 nan 8.150 nan 0.000 0.443 228 A N -0.365 122.338 122.820 -0.195 0.000 1.883 228 A HA -0.184 4.093 4.320 -0.071 0.000 0.217 228 A C 2.234 179.861 177.584 0.073 0.000 1.186 228 A CA 1.557 53.594 52.037 -0.000 0.000 0.624 228 A CB -0.516 18.499 19.000 0.025 0.000 0.822 228 A HN 0.423 nan 8.150 nan 0.000 0.444 229 R N -1.603 118.935 120.500 0.063 0.000 2.091 229 R HA -0.161 4.136 4.340 -0.071 0.000 0.238 229 R C 1.943 178.377 176.300 0.223 0.000 1.136 229 R CA 1.591 57.795 56.100 0.172 0.000 0.959 229 R CB -1.087 29.288 30.300 0.125 0.000 0.856 229 R HN 0.632 nan 8.270 nan 0.000 0.437 230 F N 1.149 121.072 119.950 -0.044 0.000 2.102 230 F HA -0.201 4.283 4.527 -0.072 0.000 0.298 230 F C 2.104 177.902 175.800 -0.004 0.000 1.105 230 F CA 1.704 59.668 58.000 -0.060 0.000 1.239 230 F CB -0.544 38.373 39.000 -0.140 0.000 0.991 230 F HN 0.143 nan 8.300 nan 0.000 0.474 231 H N -2.739 116.302 119.070 -0.048 0.000 2.395 231 H HA -0.158 4.354 4.556 -0.074 0.000 0.299 231 H C 1.993 177.271 175.328 -0.083 0.000 1.070 231 H CA 1.406 57.370 56.048 -0.140 0.000 1.356 231 H CB -0.487 29.262 29.762 -0.021 0.000 1.401 231 H HN 0.427 nan 8.280 nan 0.000 0.524 232 Y N 1.599 121.931 120.300 0.052 0.000 2.128 232 Y HA -0.237 4.270 4.550 -0.072 0.000 0.284 232 Y C 1.966 177.866 175.900 -0.001 0.000 1.154 232 Y CA 1.346 59.454 58.100 0.014 0.000 1.149 232 Y CB -0.596 37.873 38.460 0.016 0.000 0.976 232 Y HN 0.072 nan 8.280 nan 0.000 0.505 233 L N 0.209 121.206 121.223 -0.377 0.000 2.141 233 L HA -0.218 4.079 4.340 -0.071 0.000 0.209 233 L C 2.579 179.323 176.870 -0.210 0.000 1.094 233 L CA 1.426 56.060 54.840 -0.344 0.000 0.763 233 L CB -0.574 41.520 42.059 0.057 0.000 0.908 233 L HN 0.311 nan 8.230 nan 0.000 0.437 234 Q N -0.804 118.846 119.800 -0.249 0.000 2.170 234 Q HA -0.166 4.131 4.340 -0.071 0.000 0.203 234 Q C 2.287 178.188 176.000 -0.166 0.000 0.976 234 Q CA 1.293 56.974 55.803 -0.204 0.000 0.858 234 Q CB 0.009 28.575 28.738 -0.286 0.000 0.907 234 Q HN 0.389 nan 8.270 nan 0.000 0.433 235 V N 0.189 119.969 119.914 -0.223 0.000 2.407 235 V HA -0.134 3.943 4.120 -0.071 0.000 0.245 235 V C 2.088 178.012 176.094 -0.283 0.000 1.041 235 V CA 1.612 63.794 62.300 -0.197 0.000 1.040 235 V CB -0.600 31.140 31.823 -0.138 0.000 0.671 235 V HN 0.329 nan 8.190 nan 0.000 0.455 236 A N -1.141 121.366 122.820 -0.521 0.000 2.066 236 A HA 0.052 4.329 4.320 -0.071 0.000 0.218 236 A C 1.192 178.274 177.584 -0.836 0.000 1.157 236 A CA 1.040 52.646 52.037 -0.717 0.000 0.670 236 A CB -0.346 18.025 19.000 -1.049 0.000 0.804 236 A HN 0.532 nan 8.150 nan 0.000 0.453 237 F N 0.689 120.540 119.950 -0.164 0.000 2.542 237 F HA 0.270 4.754 4.527 -0.072 0.000 0.323 237 F C -2.417 173.338 175.800 -0.074 0.000 1.411 237 F CA -2.259 55.687 58.000 -0.090 0.000 1.124 237 F CB 1.168 40.124 39.000 -0.075 0.000 1.331 237 F HN 0.022 nan 8.300 nan 0.000 0.560 238 P HA 0.127 nan 4.420 nan 0.000 0.268 238 P C 0.918 178.248 177.300 0.051 0.000 1.205 238 P CA 0.782 63.893 63.100 0.019 0.000 0.771 238 P CB 1.405 33.097 31.700 -0.012 0.000 0.858 239 G N 1.400 110.224 108.800 0.040 0.000 2.168 239 G HA2 -0.214 3.703 3.960 -0.071 0.000 0.263 239 G HA3 -0.214 3.703 3.960 -0.071 0.000 0.263 239 G C 0.416 175.349 174.900 0.055 0.000 0.977 239 G CA 0.219 45.346 45.100 0.044 0.000 0.659 239 G HN 0.917 nan 8.290 nan 0.000 0.533 240 A N 0.355 123.219 122.820 0.072 0.000 2.363 240 A HA 0.742 5.019 4.320 -0.071 0.000 0.270 240 A C 1.010 178.628 177.584 0.056 0.000 1.121 240 A CA 0.904 52.974 52.037 0.056 0.000 0.800 240 A CB 0.484 19.517 19.000 0.055 0.000 1.052 240 A HN 1.969 nan 8.150 nan 0.000 0.493 241 S N 1.408 117.140 115.700 0.052 0.000 2.600 241 S HA 0.394 4.821 4.470 -0.071 0.000 0.265 241 S C 1.123 175.793 174.600 0.116 0.000 1.325 241 S CA 0.426 58.668 58.200 0.071 0.000 1.002 241 S CB 0.395 63.627 63.200 0.054 0.000 0.921 241 S HN 1.064 nan 8.310 nan 0.000 0.554 242 D N 1.483 121.981 120.400 0.164 0.000 2.104 242 D HA -0.038 4.559 4.640 -0.071 0.000 0.194 242 D C 2.299 178.715 176.300 0.193 0.000 0.994 242 D CA 2.182 56.358 54.000 0.293 0.000 0.830 242 D CB -1.254 39.734 40.800 0.314 0.000 0.959 242 D HN 0.970 nan 8.370 nan 0.000 0.452 243 A N 0.841 123.718 122.820 0.094 0.000 1.940 243 A HA -0.152 4.125 4.320 -0.071 0.000 0.219 243 A C 2.012 179.619 177.584 0.039 0.000 1.176 243 A CA 2.216 54.278 52.037 0.041 0.000 0.631 243 A CB -0.493 18.518 19.000 0.018 0.000 0.814 243 A HN 0.412 nan 8.150 nan 0.000 0.446 244 D N -0.115 120.312 120.400 0.045 0.000 2.182 244 D HA -0.121 4.476 4.640 -0.071 0.000 0.201 244 D C 1.805 178.120 176.300 0.025 0.000 0.986 244 D CA 1.111 55.121 54.000 0.017 0.000 0.847 244 D CB -0.200 40.600 40.800 0.001 0.000 0.942 244 D HN 0.505 nan 8.370 nan 0.000 0.467 245 L N -0.114 121.166 121.223 0.096 0.000 2.307 245 L HA -0.012 4.285 4.340 -0.071 0.000 0.211 245 L C 2.374 179.333 176.870 0.149 0.000 1.099 245 L CA 0.099 55.025 54.840 0.145 0.000 0.816 245 L CB 0.031 42.253 42.059 0.271 0.000 0.952 245 L HN -0.109 nan 8.230 nan 0.000 0.455 246 V N 0.781 120.754 119.914 0.099 0.000 2.392 246 V HA -0.163 3.915 4.120 -0.071 0.000 0.249 246 V C -0.285 175.821 176.094 0.019 0.000 1.059 246 V CA 1.831 64.146 62.300 0.024 0.000 1.051 246 V CB -1.542 30.245 31.823 -0.060 0.000 0.658 246 V HN 0.369 nan 8.190 nan 0.000 0.455 247 P HA -0.084 nan 4.420 nan 0.000 0.230 247 P C 1.241 178.569 177.300 0.047 0.000 1.158 247 P CA 1.154 64.264 63.100 0.016 0.000 0.769 247 P CB -0.061 31.640 31.700 0.002 0.000 0.807 248 K N -1.114 119.326 120.400 0.066 0.000 2.367 248 K HA 0.185 4.462 4.320 -0.071 0.000 0.194 248 K C 1.705 178.378 176.600 0.123 0.000 1.027 248 K CA 0.061 56.403 56.287 0.092 0.000 1.075 248 K CB -0.096 32.458 32.500 0.089 0.000 0.845 248 K HN 0.167 nan 8.250 nan 0.000 0.529 249 L N 0.904 122.194 121.223 0.112 0.000 2.027 249 L HA -0.099 4.198 4.340 -0.071 0.000 0.206 249 L C 1.129 178.042 176.870 0.071 0.000 1.074 249 L CA 0.877 55.782 54.840 0.108 0.000 0.745 249 L CB -0.333 41.770 42.059 0.074 0.000 0.898 249 L HN 0.125 nan 8.230 nan 0.000 0.433 250 S N -1.046 114.695 115.700 0.068 0.000 2.556 250 S HA 0.631 5.059 4.470 -0.071 0.000 0.271 250 S C -0.691 173.976 174.600 0.111 0.000 1.135 250 S CA -1.011 57.237 58.200 0.079 0.000 0.858 250 S CB 2.625 65.853 63.200 0.046 0.000 1.114 250 S HN 0.129 nan 8.310 nan 0.000 0.468 251 R N 1.436 121.984 120.500 0.080 0.000 2.476 251 R HA 0.487 4.784 4.340 -0.071 0.000 0.305 251 R C -0.979 175.289 176.300 -0.054 0.000 0.965 251 R CA -0.800 55.335 56.100 0.059 0.000 0.867 251 R CB 1.267 31.621 30.300 0.090 0.000 1.176 251 R HN 0.612 nan 8.270 nan 0.000 0.447 252 N N 1.755 120.439 118.700 -0.028 0.000 2.467 252 N HA 0.091 4.788 4.740 -0.071 0.000 0.262 252 N C -0.528 174.937 175.510 -0.075 0.000 1.234 252 N CA 0.140 53.106 53.050 -0.141 0.000 0.952 252 N CB 0.537 39.019 38.487 -0.008 0.000 1.158 252 N HN 0.386 nan 8.380 nan 0.000 0.463 253 Y N 0.555 120.895 120.300 0.066 0.000 2.346 253 Y HA 0.077 4.585 4.550 -0.070 0.000 0.330 253 Y C 1.721 177.614 175.900 -0.012 0.000 1.178 253 Y CA -0.776 57.353 58.100 0.048 0.000 1.331 253 Y CB 0.806 39.311 38.460 0.075 0.000 1.253 253 Y HN 0.343 nan 8.280 nan 0.000 0.529 254 L N 1.871 123.174 121.223 0.133 0.000 2.156 254 L HA -0.011 4.286 4.340 -0.071 0.000 0.208 254 L C 0.460 177.235 176.870 -0.159 0.000 1.095 254 L CA 1.293 56.119 54.840 -0.022 0.000 0.770 254 L CB -0.088 41.945 42.059 -0.045 0.000 0.914 254 L HN 0.522 nan 8.230 nan 0.000 0.439 255 K N -0.472 119.798 120.400 -0.217 0.000 2.578 255 K HA 0.377 4.654 4.320 -0.071 0.000 0.269 255 K C -1.567 174.790 176.600 -0.405 0.000 0.941 255 K CA -0.504 55.477 56.287 -0.509 0.000 0.847 255 K CB 1.809 33.628 32.500 -1.135 0.000 1.397 255 K HN -0.107 nan 8.250 nan 0.000 0.422 256 E N 0.744 120.716 120.200 -0.379 0.000 2.408 256 E HA 0.733 5.040 4.350 -0.071 0.000 0.275 256 E C -0.875 175.445 176.600 -0.467 0.000 0.935 256 E CA -1.341 54.882 56.400 -0.295 0.000 0.775 256 E CB 2.282 31.940 29.700 -0.071 0.000 1.277 256 E HN 0.810 nan 8.360 nan 0.000 0.455 257 G N 0.339 108.611 108.800 -0.880 0.000 2.336 257 G HA2 0.129 4.046 3.960 -0.071 0.000 0.300 257 G HA3 0.129 4.046 3.960 -0.071 0.000 0.300 257 G C -1.952 172.683 174.900 -0.442 0.000 1.375 257 G CA -1.056 43.583 45.100 -0.768 0.000 0.885 257 G HN 0.342 nan 8.290 nan 0.000 0.599 258 Y N 0.181 120.551 120.300 0.117 0.000 2.319 258 Y HA 0.680 5.187 4.550 -0.071 0.000 0.328 258 Y C 1.307 177.448 175.900 0.402 0.000 1.133 258 Y CA 0.161 58.503 58.100 0.403 0.000 1.265 258 Y CB 1.185 39.999 38.460 0.591 0.000 1.218 258 Y HN 0.390 nan 8.280 nan 0.000 0.508 259 M N 1.830 121.780 119.600 0.584 0.000 2.618 259 M HA 0.337 4.775 4.480 -0.071 0.000 0.281 259 M C -1.210 175.364 176.300 0.457 0.000 1.267 259 M CA -0.884 54.641 55.300 0.376 0.000 0.845 259 M CB 2.746 35.046 32.600 -0.501 0.000 1.732 259 M HN 0.536 nan 8.290 nan 0.000 0.461 260 E N 1.713 122.145 120.200 0.387 0.000 2.231 260 E HA 0.456 4.764 4.350 -0.071 0.000 0.277 260 E C -1.130 175.772 176.600 0.503 0.000 0.999 260 E CA -0.614 55.981 56.400 0.325 0.000 0.827 260 E CB 1.785 31.600 29.700 0.191 0.000 1.101 260 E HN 0.443 nan 8.360 nan 0.000 0.393 261 K N 0.291 120.953 120.400 0.436 0.000 2.482 261 K HA 0.560 4.837 4.320 -0.071 0.000 0.257 261 K C -0.644 175.884 176.600 -0.119 0.000 0.969 261 K CA -0.851 55.644 56.287 0.347 0.000 0.842 261 K CB 2.159 34.878 32.500 0.364 0.000 1.359 261 K HN 0.332 nan 8.250 nan 0.000 0.441 262 T N -0.172 114.088 114.554 -0.491 0.000 2.889 262 T HA 0.625 4.933 4.350 -0.071 0.000 0.278 262 T C 0.142 174.652 174.700 -0.315 0.000 0.995 262 T CA -0.288 61.396 62.100 -0.694 0.000 0.966 262 T CB 1.085 69.231 68.868 -1.205 0.000 1.237 262 T HN 0.733 nan 8.240 nan 0.000 0.591 263 G N 0.473 109.104 108.800 -0.282 0.000 2.568 263 G HA2 0.482 4.399 3.960 -0.071 0.000 0.293 263 G HA3 0.482 4.399 3.960 -0.071 0.000 0.293 263 G C -1.642 173.128 174.900 -0.217 0.000 1.347 263 G CA -1.025 43.971 45.100 -0.174 0.000 1.039 263 G HN 0.531 nan 8.290 nan 0.000 0.523 264 P HA -0.065 nan 4.420 nan 0.000 0.219 264 P C 1.167 178.347 177.300 -0.200 0.000 1.146 264 P CA 1.262 64.229 63.100 -0.222 0.000 0.808 264 P CB 0.228 31.837 31.700 -0.152 0.000 0.779 265 K N -0.662 119.640 120.400 -0.164 0.000 2.296 265 K HA -0.025 4.253 4.320 -0.071 0.000 0.200 265 K C 1.029 177.531 176.600 -0.162 0.000 1.048 265 K CA 0.402 56.605 56.287 -0.141 0.000 0.966 265 K CB -0.148 32.288 32.500 -0.108 0.000 0.754 265 K HN 0.051 nan 8.250 nan 0.000 0.466 266 Q N -1.171 118.501 119.800 -0.214 0.000 2.324 266 Q HA -0.194 4.104 4.340 -0.071 0.000 0.200 266 Q C 0.573 176.449 176.000 -0.206 0.000 0.645 266 Q CA 1.485 57.138 55.803 -0.250 0.000 1.377 266 Q CB -2.065 26.542 28.738 -0.218 0.000 1.486 266 Q HN 0.544 nan 8.270 nan 0.000 0.796 267 T N -4.295 110.165 114.554 -0.157 0.000 3.044 267 T HA 0.246 4.553 4.350 -0.071 0.000 0.260 267 T C 0.963 175.603 174.700 -0.100 0.000 1.019 267 T CA 0.281 62.322 62.100 -0.099 0.000 0.921 267 T CB 0.361 69.191 68.868 -0.064 0.000 1.053 267 T HN 0.125 nan 8.240 nan 0.000 0.533 268 E N 1.804 121.914 120.200 -0.151 0.000 2.268 268 E HA 0.381 4.689 4.350 -0.071 0.000 0.195 268 E C 1.095 177.639 176.600 -0.093 0.000 0.995 268 E CA 0.948 57.278 56.400 -0.117 0.000 0.836 268 E CB -0.252 29.369 29.700 -0.132 0.000 0.763 268 E HN 0.797 nan 8.360 nan 0.000 0.491 269 G N -0.461 108.263 108.800 -0.126 0.000 2.742 269 G HA2 -0.111 3.806 3.960 -0.071 0.000 0.686 269 G HA3 -0.111 3.806 3.960 -0.071 0.000 0.686 269 G C -0.971 173.848 174.900 -0.135 0.000 1.220 269 G CA -1.085 43.996 45.100 -0.031 0.000 0.783 269 G HN 0.031 nan 8.290 nan 0.000 0.646 270 F N 1.313 121.278 119.950 0.024 0.000 2.394 270 F HA 0.731 5.215 4.527 -0.071 0.000 0.340 270 F C 1.347 177.156 175.800 0.014 0.000 1.105 270 F CA -0.087 57.931 58.000 0.031 0.000 1.124 270 F CB 1.638 40.677 39.000 0.064 0.000 1.145 270 F HN 0.362 nan 8.300 nan 0.000 0.505 271 R N 2.169 122.758 120.500 0.148 0.000 2.561 271 R HA 0.282 4.579 4.340 -0.071 0.000 0.297 271 R C -0.834 175.533 176.300 0.112 0.000 0.969 271 R CA -1.208 54.947 56.100 0.091 0.000 0.879 271 R CB 2.290 32.627 30.300 0.061 0.000 1.178 271 R HN 0.523 nan 8.270 nan 0.000 0.445 272 K N 3.190 123.623 120.400 0.055 0.000 2.416 272 K HA 0.118 4.396 4.320 -0.071 0.000 0.283 272 K C -0.483 176.272 176.600 0.258 0.000 1.037 272 K CA 0.132 56.483 56.287 0.106 0.000 0.995 272 K CB 0.560 33.043 32.500 -0.030 0.000 0.938 272 K HN 0.388 nan 8.250 nan 0.000 0.475 273 R N 3.593 124.340 120.500 0.411 0.000 2.771 273 R HA 0.199 4.497 4.340 -0.071 0.000 0.274 273 R C -1.044 175.599 176.300 0.573 0.000 0.987 273 R CA -0.730 55.591 56.100 0.368 0.000 0.908 273 R CB 1.142 31.434 30.300 -0.013 0.000 1.213 273 R HN 0.759 nan 8.270 nan 0.000 0.468 274 W N 4.135 125.606 121.300 0.285 0.000 2.345 274 W HA 0.302 4.919 4.660 -0.072 0.000 0.308 274 W C -1.427 175.181 176.519 0.148 0.000 1.273 274 W CA -0.204 57.193 57.345 0.086 0.000 1.243 274 W CB 0.404 29.828 29.460 -0.060 0.000 1.260 274 W HN 0.369 nan 8.180 nan 0.000 0.509 275 F N 3.207 122.955 119.950 -0.337 0.000 2.450 275 F HA 0.392 4.876 4.527 -0.071 0.000 0.332 275 F C 0.436 176.133 175.800 -0.172 0.000 1.093 275 F CA -0.364 57.532 58.000 -0.173 0.000 1.003 275 F CB 2.018 40.769 39.000 -0.415 0.000 1.151 275 F HN -0.065 nan 8.300 nan 0.000 0.474 276 T N 3.654 118.336 114.554 0.213 0.000 2.879 276 T HA 0.412 4.719 4.350 -0.071 0.000 0.290 276 T C -0.871 173.901 174.700 0.120 0.000 0.993 276 T CA -0.562 61.586 62.100 0.081 0.000 0.975 276 T CB 1.321 70.143 68.868 -0.076 0.000 0.981 276 T HN 0.587 nan 8.240 nan 0.000 0.439 277 M N 3.732 123.410 119.600 0.130 0.000 2.066 277 M HA 0.484 4.922 4.480 -0.071 0.000 0.340 277 M C -1.172 175.209 176.300 0.136 0.000 1.053 277 M CA -0.440 54.957 55.300 0.162 0.000 0.983 277 M CB 0.546 33.252 32.600 0.176 0.000 1.520 277 M HN 0.336 nan 8.290 nan 0.000 0.428 278 D N 4.753 125.249 120.400 0.160 0.000 2.477 278 D HA 0.271 4.868 4.640 -0.071 0.000 0.239 278 D C -0.012 176.400 176.300 0.186 0.000 1.102 278 D CA 0.475 54.644 54.000 0.281 0.000 0.901 278 D CB 0.525 41.539 40.800 0.357 0.000 1.026 278 D HN 0.865 nan 8.370 nan 0.000 0.515 279 D N 2.674 123.157 120.400 0.139 0.000 4.635 279 D HA -0.263 4.334 4.640 -0.071 0.000 0.145 279 D C 0.511 176.811 176.300 0.001 0.000 0.678 279 D CA 1.348 55.391 54.000 0.072 0.000 1.200 279 D CB -0.464 40.395 40.800 0.099 0.000 0.687 279 D HN 0.524 nan 8.370 nan 0.000 0.557 280 R N 0.084 120.550 120.500 -0.057 0.000 2.437 280 R HA 0.223 4.521 4.340 -0.071 0.000 0.257 280 R C 0.649 176.823 176.300 -0.210 0.000 0.927 280 R CA -0.198 55.739 56.100 -0.272 0.000 1.078 280 R CB 0.738 30.653 30.300 -0.642 0.000 1.161 280 R HN 0.125 nan 8.270 nan 0.000 0.529 281 R N 1.812 122.333 120.500 0.036 0.000 2.207 281 R HA 0.212 4.509 4.340 -0.071 0.000 0.334 281 R C -1.211 175.174 176.300 0.142 0.000 1.013 281 R CA -0.481 55.709 56.100 0.151 0.000 0.858 281 R CB 0.671 31.134 30.300 0.271 0.000 1.094 281 R HN -0.095 nan 8.270 nan 0.000 0.457 282 L N 6.085 127.392 121.223 0.140 0.000 2.280 282 L HA 0.446 4.743 4.340 -0.071 0.000 0.287 282 L C -1.126 175.805 176.870 0.103 0.000 1.023 282 L CA -0.067 54.886 54.840 0.188 0.000 0.819 282 L CB 1.382 43.603 42.059 0.269 0.000 1.212 282 L HN 0.706 nan 8.230 nan 0.000 0.420 283 M N 5.984 125.600 119.600 0.027 0.000 2.383 283 M HA 0.475 4.912 4.480 -0.071 0.000 0.325 283 M C -1.476 174.568 176.300 -0.426 0.000 1.092 283 M CA -0.621 54.511 55.300 -0.281 0.000 0.961 283 M CB 1.906 34.377 32.600 -0.217 0.000 1.672 283 M HN 0.552 nan 8.290 nan 0.000 0.438 284 Y N 0.060 119.910 120.300 -0.749 0.000 2.425 284 Y HA 0.872 5.379 4.550 -0.071 0.000 0.344 284 Y C -1.665 173.780 175.900 -0.758 0.000 0.969 284 Y CA -1.486 56.078 58.100 -0.895 0.000 1.052 284 Y CB 0.894 38.527 38.460 -1.379 0.000 1.215 284 Y HN 0.459 nan 8.280 nan 0.000 0.451 285 F N 0.268 120.225 119.950 0.012 0.000 2.577 285 F HA 0.496 4.981 4.527 -0.071 0.000 0.318 285 F C 1.073 176.974 175.800 0.169 0.000 1.065 285 F CA -1.306 56.756 58.000 0.103 0.000 0.929 285 F CB 2.360 41.452 39.000 0.154 0.000 1.237 285 F HN 0.511 nan 8.300 nan 0.000 0.468 286 K N 0.414 121.016 120.400 0.336 0.000 2.057 286 K HA -0.068 4.209 4.320 -0.071 0.000 0.206 286 K C -0.290 176.501 176.600 0.317 0.000 1.050 286 K CA 1.882 58.337 56.287 0.280 0.000 0.935 286 K CB -0.466 32.150 32.500 0.194 0.000 0.715 286 K HN 0.820 nan 8.250 nan 0.000 0.439 287 D N -2.678 117.881 120.400 0.266 0.000 2.671 287 D HA 0.386 4.983 4.640 -0.071 0.000 0.232 287 D C -2.217 174.069 176.300 -0.023 0.000 1.114 287 D CA -2.329 51.761 54.000 0.150 0.000 0.858 287 D CB 2.233 43.070 40.800 0.062 0.000 1.544 287 D HN -0.128 nan 8.370 nan 0.000 0.471 288 P HA -0.035 nan 4.420 nan 0.000 0.220 288 P C 0.852 177.801 177.300 -0.586 0.000 1.148 288 P CA 0.907 63.541 63.100 -0.776 0.000 0.803 288 P CB 0.190 31.091 31.700 -1.331 0.000 0.782 289 L N -1.152 119.789 121.223 -0.470 0.000 2.629 289 L HA 0.141 4.439 4.340 -0.071 0.000 0.230 289 L C 0.229 176.990 176.870 -0.182 0.000 1.151 289 L CA -0.272 54.222 54.840 -0.577 0.000 0.924 289 L CB -0.565 41.116 42.059 -0.631 0.000 1.137 289 L HN -0.132 nan 8.230 nan 0.000 0.457 290 D N 0.473 120.839 120.400 -0.057 0.000 2.423 290 D HA 0.066 4.664 4.640 -0.071 0.000 0.238 290 D C 1.048 177.445 176.300 0.161 0.000 1.142 290 D CA 0.357 54.424 54.000 0.111 0.000 0.884 290 D CB 1.662 42.619 40.800 0.261 0.000 1.199 290 D HN 0.090 nan 8.370 nan 0.000 0.438 291 A N 2.520 125.405 122.820 0.108 0.000 1.930 291 A HA -0.041 4.236 4.320 -0.071 0.000 0.217 291 A C 0.482 177.863 177.584 -0.339 0.000 1.175 291 A CA 1.023 52.976 52.037 -0.141 0.000 0.627 291 A CB -0.092 18.776 19.000 -0.219 0.000 0.815 291 A HN 0.483 nan 8.150 nan 0.000 0.443 292 F N -1.950 118.130 119.950 0.217 0.000 2.563 292 F HA 0.631 5.116 4.527 -0.070 0.000 0.316 292 F C 0.488 176.412 175.800 0.206 0.000 1.076 292 F CA -0.784 57.330 58.000 0.190 0.000 0.921 292 F CB 1.745 40.783 39.000 0.065 0.000 1.209 292 F HN 0.129 nan 8.300 nan 0.000 0.462 293 A N 2.202 125.101 122.820 0.131 0.000 2.407 293 A HA 0.370 4.648 4.320 -0.071 0.000 0.248 293 A C 1.191 178.602 177.584 -0.289 0.000 1.082 293 A CA -0.510 51.202 52.037 -0.541 0.000 0.785 293 A CB 0.518 19.015 19.000 -0.840 0.000 1.020 293 A HN 0.833 nan 8.150 nan 0.000 0.489 294 R N 0.868 121.166 120.500 -0.338 0.000 2.148 294 R HA 0.044 4.342 4.340 -0.071 0.000 0.227 294 R C 0.875 176.973 176.300 -0.336 0.000 1.103 294 R CA 1.079 57.067 56.100 -0.187 0.000 0.983 294 R CB -0.640 29.676 30.300 0.027 0.000 0.874 294 R HN 0.924 nan 8.270 nan 0.000 0.451 295 G N -0.245 108.028 108.800 -0.879 0.000 2.601 295 G HA2 0.468 4.386 3.960 -0.071 0.000 0.291 295 G HA3 0.468 4.386 3.960 -0.071 0.000 0.291 295 G C -1.722 172.606 174.900 -0.953 0.000 1.456 295 G CA -0.689 43.922 45.100 -0.814 0.000 0.804 295 G HN -0.028 nan 8.290 nan 0.000 0.499 296 E N -0.721 119.279 120.200 -0.334 0.000 2.292 296 E HA 0.570 4.877 4.350 -0.071 0.000 0.272 296 E C -1.301 175.474 176.600 0.292 0.000 0.881 296 E CA -0.861 55.503 56.400 -0.059 0.000 0.754 296 E CB 3.189 32.901 29.700 0.021 0.000 1.201 296 E HN 0.314 nan 8.360 nan 0.000 0.425 297 V N 2.560 122.621 119.914 0.246 0.000 2.588 297 V HA 0.367 4.444 4.120 -0.071 0.000 0.304 297 V C -0.911 175.104 176.094 -0.132 0.000 1.042 297 V CA -0.912 61.437 62.300 0.083 0.000 0.877 297 V CB 1.440 33.146 31.823 -0.196 0.000 0.996 297 V HN 0.619 nan 8.190 nan 0.000 0.425 298 F N 5.670 125.169 119.950 -0.752 0.000 2.411 298 F HA 0.580 5.064 4.527 -0.072 0.000 0.350 298 F C -0.006 175.521 175.800 -0.455 0.000 1.114 298 F CA -0.702 56.780 58.000 -0.863 0.000 1.135 298 F CB 0.779 38.932 39.000 -1.412 0.000 1.120 298 F HN 0.276 nan 8.300 nan 0.000 0.495 299 I N 7.076 127.108 120.570 -0.895 0.000 2.310 299 I HA 0.253 4.381 4.170 -0.071 0.000 0.287 299 I C 0.850 176.213 176.117 -1.256 0.000 1.073 299 I CA -0.150 60.698 61.300 -0.753 0.000 1.216 299 I CB -0.203 37.607 38.000 -0.317 0.000 1.415 299 I HN 0.698 nan 8.210 nan 0.000 0.480 300 G N 4.547 112.235 108.800 -1.854 0.000 2.510 300 G HA2 0.415 4.333 3.960 -0.071 0.000 0.280 300 G HA3 0.415 4.333 3.960 -0.071 0.000 0.280 300 G C 0.060 174.549 174.900 -0.685 0.000 1.386 300 G CA -0.294 43.991 45.100 -1.357 0.000 1.047 300 G HN 0.579 nan 8.290 nan 0.000 0.527 301 S N -1.426 114.145 115.700 -0.216 0.000 2.646 301 S HA 0.237 4.664 4.470 -0.071 0.000 0.276 301 S C 1.385 176.094 174.600 0.181 0.000 1.222 301 S CA 0.083 58.282 58.200 -0.002 0.000 1.014 301 S CB 1.752 64.962 63.200 0.016 0.000 0.991 301 S HN 0.828 nan 8.310 nan 0.000 0.533 302 K N 0.729 121.209 120.400 0.133 0.000 2.211 302 K HA -0.151 4.127 4.320 -0.071 0.000 0.204 302 K C 1.030 177.711 176.600 0.134 0.000 1.047 302 K CA 1.748 58.119 56.287 0.139 0.000 0.935 302 K CB -0.426 32.129 32.500 0.092 0.000 0.728 302 K HN 0.617 nan 8.250 nan 0.000 0.452 303 E N 1.063 121.342 120.200 0.131 0.000 2.333 303 E HA -0.037 4.271 4.350 -0.071 0.000 0.198 303 E C 0.992 177.688 176.600 0.160 0.000 1.007 303 E CA 1.015 57.493 56.400 0.130 0.000 0.845 303 E CB 0.156 29.936 29.700 0.133 0.000 0.766 303 E HN 0.267 nan 8.360 nan 0.000 0.507 304 S N -1.114 114.720 115.700 0.224 0.000 2.572 304 S HA 0.317 4.744 4.470 -0.071 0.000 0.228 304 S C 0.996 175.684 174.600 0.145 0.000 0.963 304 S CA 0.327 58.678 58.200 0.251 0.000 0.939 304 S CB 0.938 64.378 63.200 0.400 0.000 0.804 304 S HN 0.409 nan 8.310 nan 0.000 0.480 305 G N 1.028 109.891 108.800 0.105 0.000 2.130 305 G HA2 -0.244 3.673 3.960 -0.071 0.000 0.216 305 G HA3 -0.244 3.673 3.960 -0.071 0.000 0.216 305 G C -0.321 174.504 174.900 -0.126 0.000 0.999 305 G CA -0.487 44.594 45.100 -0.030 0.000 0.686 305 G HN 0.477 nan 8.290 nan 0.000 0.515 306 Y N 1.244 121.561 120.300 0.028 0.000 2.308 306 Y HA 0.610 5.118 4.550 -0.071 0.000 0.329 306 Y C 1.088 176.988 175.900 0.001 0.000 1.111 306 Y CA 0.368 58.473 58.100 0.008 0.000 1.179 306 Y CB 1.814 40.269 38.460 -0.008 0.000 1.201 306 Y HN 0.416 nan 8.280 nan 0.000 0.483 307 T N -0.827 113.796 114.554 0.115 0.000 2.864 307 T HA 0.827 5.134 4.350 -0.071 0.000 0.299 307 T C -1.467 173.255 174.700 0.037 0.000 1.166 307 T CA -0.911 61.233 62.100 0.073 0.000 1.007 307 T CB 1.300 70.195 68.868 0.045 0.000 1.219 307 T HN 0.294 nan 8.240 nan 0.000 0.506 308 V N 1.637 121.577 119.914 0.042 0.000 2.656 308 V HA 0.678 4.756 4.120 -0.071 0.000 0.307 308 V C -0.753 175.369 176.094 0.047 0.000 1.051 308 V CA -0.847 61.467 62.300 0.023 0.000 0.893 308 V CB 1.558 33.427 31.823 0.075 0.000 0.999 308 V HN 0.891 nan 8.190 nan 0.000 0.426 309 L N 3.230 124.470 121.223 0.029 0.000 2.408 309 L HA 0.565 4.863 4.340 -0.071 0.000 0.268 309 L C -0.170 176.732 176.870 0.053 0.000 0.986 309 L CA -0.743 54.137 54.840 0.067 0.000 0.820 309 L CB 2.128 44.221 42.059 0.056 0.000 1.303 309 L HN 0.629 nan 8.230 nan 0.000 0.411 310 H N 1.859 120.953 119.070 0.039 0.000 2.897 310 H HA 0.311 4.824 4.556 -0.071 0.000 0.347 310 H C 0.548 175.872 175.328 -0.006 0.000 1.068 310 H CA 1.349 57.408 56.048 0.018 0.000 1.426 310 H CB 1.149 30.922 29.762 0.018 0.000 1.410 310 H HN 0.852 nan 8.280 nan 0.000 0.597 311 G N 1.780 110.596 108.800 0.026 0.000 2.655 311 G HA2 -0.169 3.749 3.960 -0.071 0.000 0.680 311 G HA3 -0.169 3.749 3.960 -0.071 0.000 0.680 311 G C -1.473 173.426 174.900 -0.003 0.000 1.302 311 G CA -0.836 44.236 45.100 -0.047 0.000 0.872 311 G HN 0.383 nan 8.290 nan 0.000 0.540 312 F N 0.479 120.415 119.950 -0.023 0.000 2.556 312 F HA 0.714 5.198 4.527 -0.071 0.000 0.327 312 F C -1.490 174.292 175.800 -0.031 0.000 1.059 312 F CA -2.374 55.590 58.000 -0.060 0.000 0.953 312 F CB 1.090 40.005 39.000 -0.141 0.000 1.227 312 F HN 0.372 nan 8.300 nan 0.000 0.478 313 P HA 0.126 nan 4.420 nan 0.000 0.269 313 P C -1.908 175.440 177.300 0.081 0.000 1.217 313 P CA -0.739 62.405 63.100 0.074 0.000 0.783 313 P CB 0.086 31.792 31.700 0.009 0.000 0.898 314 P HA -0.179 nan 4.420 nan 0.000 0.220 314 P C 1.397 178.725 177.300 0.047 0.000 1.148 314 P CA 1.918 65.050 63.100 0.055 0.000 0.803 314 P CB -0.454 31.268 31.700 0.036 0.000 0.782 315 S N -0.097 115.618 115.700 0.025 0.000 2.400 315 S HA -0.077 4.350 4.470 -0.071 0.000 0.232 315 S C 1.260 175.876 174.600 0.027 0.000 1.025 315 S CA 1.173 59.381 58.200 0.013 0.000 0.993 315 S CB -1.569 61.623 63.200 -0.013 0.000 0.808 315 S HN 0.219 nan 8.310 nan 0.000 0.478 316 T N 1.974 116.547 114.554 0.033 0.000 2.902 316 T HA 0.531 4.838 4.350 -0.071 0.000 0.301 316 T C 0.056 174.850 174.700 0.157 0.000 1.012 316 T CA 0.555 62.676 62.100 0.036 0.000 1.151 316 T CB 0.929 69.730 68.868 -0.111 0.000 0.946 316 T HN 0.786 nan 8.240 nan 0.000 0.542 317 Q N 0.411 120.319 119.800 0.180 0.000 2.416 317 Q HA 0.664 4.961 4.340 -0.071 0.000 0.281 317 Q C 0.737 176.894 176.000 0.260 0.000 1.067 317 Q CA -0.488 55.421 55.803 0.176 0.000 0.809 317 Q CB 1.658 30.442 28.738 0.077 0.000 1.418 317 Q HN 1.527 nan 8.270 nan 0.000 0.411 318 G N 0.198 109.061 108.800 0.104 0.000 2.195 318 G HA2 -0.162 3.755 3.960 -0.071 0.000 0.224 318 G HA3 -0.162 3.755 3.960 -0.071 0.000 0.224 318 G C 0.308 175.209 174.900 0.002 0.000 0.990 318 G CA 0.415 45.591 45.100 0.127 0.000 0.639 318 G HN 1.959 nan 8.290 nan 0.000 0.514 319 H N -0.276 118.527 119.070 -0.445 0.000 2.488 319 H HA 0.711 5.224 4.556 -0.071 0.000 0.347 319 H C 0.405 175.296 175.328 -0.728 0.000 1.174 319 H CA 0.142 55.734 56.048 -0.760 0.000 1.307 319 H CB 0.818 29.817 29.762 -1.272 0.000 1.517 319 H HN 0.294 nan 8.280 nan 0.000 0.554 320 H N 0.119 119.080 119.070 -0.183 0.000 3.440 320 H HA 0.037 4.550 4.556 -0.071 0.000 0.259 320 H C -0.298 175.094 175.328 0.106 0.000 1.120 320 H CA -0.227 55.750 56.048 -0.117 0.000 1.191 320 H CB 0.660 30.358 29.762 -0.106 0.000 1.537 320 H HN 0.455 nan 8.280 nan 0.000 0.547 321 W N 4.163 125.497 121.300 0.058 0.000 2.316 321 W HA 0.263 4.881 4.660 -0.071 0.000 0.311 321 W C -1.779 174.716 176.519 -0.039 0.000 1.217 321 W CA -2.605 54.755 57.345 0.026 0.000 1.199 321 W CB 0.712 30.220 29.460 0.079 0.000 1.202 321 W HN 0.021 nan 8.180 nan 0.000 0.528 322 P HA -0.006 nan 4.420 nan 0.000 0.267 322 P C 0.013 177.074 177.300 -0.398 0.000 1.289 322 P CA 0.657 63.629 63.100 -0.213 0.000 0.866 322 P CB 0.538 32.020 31.700 -0.364 0.000 1.309 323 H N 0.874 119.917 119.070 -0.043 0.000 2.724 323 H HA 0.428 4.942 4.556 -0.071 0.000 0.278 323 H C 0.945 176.109 175.328 -0.274 0.000 1.159 323 H CA -0.477 55.499 56.048 -0.121 0.000 1.254 323 H CB 0.589 30.325 29.762 -0.043 0.000 1.412 323 H HN 0.014 nan 8.280 nan 0.000 0.488 324 G N 2.478 110.975 108.800 -0.505 0.000 2.448 324 G HA2 0.514 4.432 3.960 -0.071 0.000 0.285 324 G HA3 0.514 4.432 3.960 -0.071 0.000 0.285 324 G C -0.201 174.440 174.900 -0.431 0.000 1.176 324 G CA -0.458 43.974 45.100 -1.113 0.000 0.852 324 G HN 0.543 nan 8.290 nan 0.000 0.530 325 I N 0.250 120.711 120.570 -0.182 0.000 2.569 325 I HA 0.293 4.420 4.170 -0.071 0.000 0.290 325 I C -0.455 175.685 176.117 0.040 0.000 1.088 325 I CA -0.604 60.679 61.300 -0.028 0.000 1.047 325 I CB 2.851 40.888 38.000 0.061 0.000 1.237 325 I HN 0.295 nan 8.210 nan 0.000 0.421 326 T N 6.553 121.104 114.554 -0.005 0.000 2.770 326 T HA 0.592 4.899 4.350 -0.071 0.000 0.283 326 T C -0.225 174.385 174.700 -0.149 0.000 0.988 326 T CA -0.291 61.777 62.100 -0.054 0.000 0.957 326 T CB 0.961 69.844 68.868 0.024 0.000 0.930 326 T HN 0.257 nan 8.240 nan 0.000 0.443 327 I N 3.381 123.799 120.570 -0.255 0.000 2.339 327 I HA 0.363 4.490 4.170 -0.071 0.000 0.290 327 I C -0.358 175.731 176.117 -0.047 0.000 0.994 327 I CA -0.960 60.215 61.300 -0.209 0.000 1.191 327 I CB 1.597 39.362 38.000 -0.392 0.000 1.343 327 I HN 0.260 nan 8.210 nan 0.000 0.458 328 V N 5.635 125.534 119.914 -0.025 0.000 2.383 328 V HA 0.346 4.424 4.120 -0.071 0.000 0.275 328 V C 0.483 176.558 176.094 -0.032 0.000 1.036 328 V CA -0.345 61.938 62.300 -0.027 0.000 0.889 328 V CB 1.446 33.241 31.823 -0.047 0.000 0.985 328 V HN 0.858 nan 8.190 nan 0.000 0.459 329 T N 2.783 117.313 114.554 -0.040 0.000 2.950 329 T HA 0.503 4.810 4.350 -0.071 0.000 0.288 329 T C -1.905 172.629 174.700 -0.277 0.000 1.035 329 T CA -2.147 59.809 62.100 -0.239 0.000 1.028 329 T CB 2.087 71.019 68.868 0.106 0.000 1.109 329 T HN 0.328 nan 8.240 nan 0.000 0.514 330 P HA -0.044 nan 4.420 nan 0.000 0.216 330 P C 0.694 177.928 177.300 -0.110 0.000 1.150 330 P CA 1.075 64.045 63.100 -0.217 0.000 0.843 330 P CB 0.074 31.660 31.700 -0.191 0.000 0.787 331 D N -2.099 118.263 120.400 -0.064 0.000 2.346 331 D HA 0.093 4.690 4.640 -0.071 0.000 0.206 331 D C 0.831 177.089 176.300 -0.071 0.000 1.001 331 D CA 0.494 54.475 54.000 -0.031 0.000 0.871 331 D CB 0.539 41.358 40.800 0.032 0.000 0.943 331 D HN 0.130 nan 8.370 nan 0.000 0.518 332 R N 0.106 120.547 120.500 -0.099 0.000 2.644 332 R HA 0.155 4.452 4.340 -0.071 0.000 0.257 332 R C -1.608 174.525 176.300 -0.279 0.000 1.082 332 R CA -0.660 55.288 56.100 -0.252 0.000 0.927 332 R CB 1.560 31.598 30.300 -0.436 0.000 1.258 332 R HN -0.243 nan 8.270 nan 0.000 0.459 333 K N 4.043 124.247 120.400 -0.327 0.000 2.248 333 K HA 0.295 4.572 4.320 -0.071 0.000 0.281 333 K C -1.344 174.981 176.600 -0.459 0.000 1.054 333 K CA -0.263 55.863 56.287 -0.270 0.000 0.903 333 K CB 0.526 32.907 32.500 -0.199 0.000 1.077 333 K HN 0.286 nan 8.250 nan 0.000 0.474 334 F N 4.579 124.356 119.950 -0.289 0.000 2.421 334 F HA 0.378 4.862 4.527 -0.071 0.000 0.337 334 F C -0.049 175.387 175.800 -0.607 0.000 1.105 334 F CA -0.799 56.928 58.000 -0.456 0.000 1.049 334 F CB 1.128 39.757 39.000 -0.618 0.000 1.139 334 F HN 0.189 nan 8.300 nan 0.000 0.479 335 L N 4.573 125.588 121.223 -0.346 0.000 2.343 335 L HA 0.498 4.796 4.340 -0.071 0.000 0.278 335 L C -1.068 175.859 176.870 0.095 0.000 0.996 335 L CA -0.384 54.329 54.840 -0.211 0.000 0.831 335 L CB 1.047 42.855 42.059 -0.417 0.000 1.232 335 L HN 0.542 nan 8.230 nan 0.000 0.413 336 F N 1.738 121.890 119.950 0.336 0.000 2.480 336 F HA 0.777 5.261 4.527 -0.071 0.000 0.329 336 F C 0.398 176.389 175.800 0.319 0.000 1.091 336 F CA -1.067 57.051 58.000 0.197 0.000 0.972 336 F CB 2.126 40.998 39.000 -0.214 0.000 1.150 336 F HN 0.449 nan 8.300 nan 0.000 0.467 337 A N 2.022 125.140 122.820 0.497 0.000 2.355 337 A HA 0.722 4.999 4.320 -0.071 0.000 0.317 337 A C -1.216 176.583 177.584 0.358 0.000 1.094 337 A CA -0.547 51.675 52.037 0.308 0.000 0.764 337 A CB 0.855 20.043 19.000 0.312 0.000 1.230 337 A HN 0.873 nan 8.150 nan 0.000 0.448 338 C N 0.908 120.352 119.300 0.240 0.000 2.391 338 C HA 0.460 4.877 4.460 -0.071 0.000 0.339 338 C C 1.765 176.798 174.990 0.071 0.000 1.205 338 C CA -0.247 58.876 59.018 0.175 0.000 1.937 338 C CB 1.207 29.023 27.740 0.126 0.000 2.341 338 C HN 1.124 nan 8.230 nan 0.000 0.516 339 E N 0.587 120.522 120.200 -0.441 0.000 2.152 339 E HA -0.081 4.226 4.350 -0.071 0.000 0.192 339 E C 0.809 177.318 176.600 -0.153 0.000 0.983 339 E CA 1.109 57.040 56.400 -0.781 0.000 0.818 339 E CB 0.327 29.204 29.700 -1.371 0.000 0.758 339 E HN 0.884 nan 8.360 nan 0.000 0.467 340 T N -3.414 111.093 114.554 -0.079 0.000 2.916 340 T HA 0.280 4.588 4.350 -0.071 0.000 0.292 340 T C 0.501 175.006 174.700 -0.324 0.000 1.064 340 T CA -0.801 61.231 62.100 -0.114 0.000 1.011 340 T CB 1.643 70.439 68.868 -0.120 0.000 1.152 340 T HN -0.033 nan 8.240 nan 0.000 0.510 341 E N 0.522 120.392 120.200 -0.551 0.000 2.158 341 E HA -0.034 4.273 4.350 -0.071 0.000 0.191 341 E C 2.112 178.599 176.600 -0.188 0.000 0.982 341 E CA 0.830 56.937 56.400 -0.488 0.000 0.823 341 E CB -0.021 29.423 29.700 -0.427 0.000 0.766 341 E HN 0.614 nan 8.360 nan 0.000 0.468 342 S N 1.198 116.812 115.700 -0.143 0.000 2.368 342 S HA -0.146 4.281 4.470 -0.071 0.000 0.225 342 S C 1.432 175.988 174.600 -0.072 0.000 1.030 342 S CA 1.115 59.263 58.200 -0.087 0.000 0.999 342 S CB -0.154 62.999 63.200 -0.078 0.000 0.844 342 S HN 0.232 nan 8.310 nan 0.000 0.459 343 D N 1.047 121.412 120.400 -0.058 0.000 2.117 343 D HA -0.098 4.500 4.640 -0.071 0.000 0.198 343 D C 2.084 178.451 176.300 0.111 0.000 0.982 343 D CA 0.764 54.764 54.000 0.001 0.000 0.828 343 D CB -0.436 40.401 40.800 0.062 0.000 0.967 343 D HN 0.431 nan 8.370 nan 0.000 0.464 344 Q N 0.771 120.619 119.800 0.081 0.000 2.061 344 Q HA -0.217 4.080 4.340 -0.071 0.000 0.204 344 Q C 2.249 178.291 176.000 0.069 0.000 0.984 344 Q CA 1.363 57.227 55.803 0.101 0.000 0.846 344 Q CB 0.044 28.807 28.738 0.042 0.000 0.902 344 Q HN 0.133 nan 8.270 nan 0.000 0.421 345 R N 0.113 120.642 120.500 0.049 0.000 2.081 345 R HA -0.168 4.129 4.340 -0.071 0.000 0.235 345 R C 1.904 178.205 176.300 0.001 0.000 1.131 345 R CA 1.878 58.017 56.100 0.066 0.000 0.960 345 R CB -0.042 30.283 30.300 0.041 0.000 0.856 345 R HN 0.376 nan 8.270 nan 0.000 0.436 346 E N -0.802 119.355 120.200 -0.072 0.000 2.072 346 E HA -0.202 4.106 4.350 -0.071 0.000 0.191 346 E C 1.778 178.223 176.600 -0.258 0.000 0.985 346 E CA 1.440 57.726 56.400 -0.190 0.000 0.801 346 E CB -0.176 29.349 29.700 -0.290 0.000 0.750 346 E HN 0.455 nan 8.360 nan 0.000 0.452 347 W N 0.472 121.651 121.300 -0.203 0.000 2.355 347 W HA -0.196 4.421 4.660 -0.071 0.000 0.309 347 W C 2.295 178.629 176.519 -0.310 0.000 1.206 347 W CA 0.479 57.614 57.345 -0.351 0.000 1.284 347 W CB -0.406 28.909 29.460 -0.243 0.000 1.145 347 W HN -0.088 nan 8.180 nan 0.000 0.502 348 V N 0.557 120.548 119.914 0.128 0.000 2.343 348 V HA -0.321 3.757 4.120 -0.071 0.000 0.247 348 V C 2.289 178.441 176.094 0.096 0.000 1.051 348 V CA 1.980 64.357 62.300 0.129 0.000 1.036 348 V CB -1.495 30.264 31.823 -0.107 0.000 0.654 348 V HN 0.262 nan 8.190 nan 0.000 0.451 349 A N -0.204 122.628 122.820 0.020 0.000 1.933 349 A HA -0.082 4.195 4.320 -0.071 0.000 0.218 349 A C 2.391 179.954 177.584 -0.034 0.000 1.175 349 A CA 2.007 54.044 52.037 0.000 0.000 0.628 349 A CB -0.618 18.364 19.000 -0.029 0.000 0.814 349 A HN 0.563 nan 8.150 nan 0.000 0.444 350 A N -1.007 121.736 122.820 -0.129 0.000 1.872 350 A HA 0.062 4.340 4.320 -0.071 0.000 0.214 350 A C 2.023 179.577 177.584 -0.051 0.000 1.187 350 A CA 1.226 53.161 52.037 -0.170 0.000 0.614 350 A CB -0.751 18.037 19.000 -0.353 0.000 0.826 350 A HN 0.511 nan 8.150 nan 0.000 0.442 351 F N -0.612 119.387 119.950 0.082 0.000 2.171 351 F HA -0.210 4.274 4.527 -0.071 0.000 0.300 351 F C 2.725 178.537 175.800 0.020 0.000 1.090 351 F CA 1.278 59.313 58.000 0.059 0.000 1.293 351 F CB -0.093 38.961 39.000 0.090 0.000 1.013 351 F HN 0.239 nan 8.300 nan 0.000 0.486 352 Q N 1.270 121.196 119.800 0.211 0.000 2.119 352 Q HA -0.182 4.115 4.340 -0.071 0.000 0.201 352 Q C 2.001 178.045 176.000 0.073 0.000 0.972 352 Q CA 1.539 57.416 55.803 0.124 0.000 0.847 352 Q CB -0.283 28.517 28.738 0.104 0.000 0.903 352 Q HN 0.284 nan 8.270 nan 0.000 0.433 353 K N -0.876 119.554 120.400 0.050 0.000 2.057 353 K HA -0.131 4.146 4.320 -0.071 0.000 0.207 353 K C 1.827 178.432 176.600 0.008 0.000 1.049 353 K CA 1.258 57.557 56.287 0.019 0.000 0.931 353 K CB -0.246 32.253 32.500 -0.001 0.000 0.714 353 K HN 0.241 nan 8.250 nan 0.000 0.440 354 A N 0.479 123.305 122.820 0.011 0.000 1.873 354 A HA -0.097 4.180 4.320 -0.071 0.000 0.215 354 A C 2.221 179.768 177.584 -0.062 0.000 1.186 354 A CA 1.565 53.576 52.037 -0.042 0.000 0.616 354 A CB -0.643 18.323 19.000 -0.056 0.000 0.823 354 A HN 0.163 nan 8.150 nan 0.000 0.442 355 V N 0.803 120.709 119.914 -0.013 0.000 2.407 355 V HA -0.221 3.856 4.120 -0.071 0.000 0.248 355 V C 1.744 177.850 176.094 0.019 0.000 1.055 355 V CA 2.264 64.566 62.300 0.003 0.000 1.049 355 V CB -0.759 31.100 31.823 0.060 0.000 0.662 355 V HN 0.483 nan 8.190 nan 0.000 0.455 356 D N -0.587 119.828 120.400 0.024 0.000 2.363 356 D HA 0.004 4.601 4.640 -0.071 0.000 0.220 356 D C 1.233 177.543 176.300 0.018 0.000 0.994 356 D CA 0.441 54.458 54.000 0.028 0.000 0.890 356 D CB -0.065 40.753 40.800 0.030 0.000 0.906 356 D HN 0.346 nan 8.370 nan 0.000 0.530 357 R N 1.195 121.696 120.500 0.001 0.000 2.265 357 R HA 0.307 4.605 4.340 -0.071 0.000 0.319 357 R C -2.604 173.696 176.300 0.000 0.000 1.006 357 R CA -1.680 54.419 56.100 -0.001 0.000 0.880 357 R CB 1.191 31.482 30.300 -0.015 0.000 1.077 357 R HN -0.220 nan 8.270 nan 0.000 0.454 358 P HA -0.018 nan 4.420 nan 0.000 0.269 358 P C -0.294 177.023 177.300 0.029 0.000 1.209 358 P CA 0.365 63.492 63.100 0.045 0.000 0.776 358 P CB 0.600 32.340 31.700 0.067 0.000 0.876 359 M N 2.022 121.636 119.600 0.024 0.000 2.248 359 M HA 0.123 4.561 4.480 -0.071 0.000 0.337 359 M C 0.405 176.748 176.300 0.073 0.000 1.121 359 M CA 0.250 55.516 55.300 -0.057 0.000 1.155 359 M CB -0.098 32.278 32.600 -0.373 0.000 1.514 359 M HN 0.206 nan 8.290 nan 0.000 0.452 360 L N 3.154 124.409 121.223 0.053 0.000 2.416 360 L HA 0.227 4.525 4.340 -0.071 0.000 0.262 360 L C -1.489 175.527 176.870 0.243 0.000 1.093 360 L CA -1.784 53.132 54.840 0.125 0.000 0.801 360 L CB 0.559 42.658 42.059 0.067 0.000 1.191 360 L HN 0.434 nan 8.230 nan 0.000 0.459 361 P HA -0.231 nan 4.420 nan 0.000 0.215 361 P C 1.172 178.676 177.300 0.340 0.000 1.157 361 P CA 1.154 64.448 63.100 0.324 0.000 0.874 361 P CB 0.021 31.850 31.700 0.215 0.000 0.790 362 Q N 0.079 120.048 119.800 0.281 0.000 2.291 362 Q HA -0.167 4.131 4.340 -0.071 0.000 0.205 362 Q C 1.481 177.611 176.000 0.217 0.000 0.970 362 Q CA 1.543 57.511 55.803 0.274 0.000 0.876 362 Q CB -1.003 27.956 28.738 0.369 0.000 0.935 362 Q HN 0.407 nan 8.270 nan 0.000 0.455 363 E N -0.022 120.276 120.200 0.165 0.000 2.285 363 E HA -0.076 4.231 4.350 -0.071 0.000 0.194 363 E C 1.404 177.962 176.600 -0.069 0.000 0.997 363 E CA 0.451 56.902 56.400 0.084 0.000 0.845 363 E CB -0.157 29.583 29.700 0.067 0.000 0.782 363 E HN 0.432 nan 8.360 nan 0.000 0.491 364 Y N 0.957 121.297 120.300 0.066 0.000 2.181 364 Y HA -0.206 4.301 4.550 -0.071 0.000 0.288 364 Y C 2.533 178.389 175.900 -0.074 0.000 1.146 364 Y CA 1.169 59.269 58.100 -0.000 0.000 1.164 364 Y CB -0.305 38.170 38.460 0.025 0.000 0.982 364 Y HN 0.059 nan 8.280 nan 0.000 0.515 365 A N -0.532 122.340 122.820 0.088 0.000 1.969 365 A HA -0.110 4.167 4.320 -0.071 0.000 0.218 365 A C 2.348 179.812 177.584 -0.199 0.000 1.169 365 A CA 1.602 53.599 52.037 -0.067 0.000 0.635 365 A CB -1.105 17.890 19.000 -0.008 0.000 0.810 365 A HN 0.259 nan 8.150 nan 0.000 0.445 366 V N 0.082 119.968 119.914 -0.047 0.000 2.295 366 V HA -0.291 3.786 4.120 -0.071 0.000 0.246 366 V C 2.531 178.535 176.094 -0.150 0.000 1.049 366 V CA 2.361 64.683 62.300 0.038 0.000 1.024 366 V CB -0.697 31.230 31.823 0.173 0.000 0.648 366 V HN 0.795 nan 8.190 nan 0.000 0.447 367 E N 0.337 120.189 120.200 -0.580 0.000 2.085 367 E HA -0.255 4.052 4.350 -0.071 0.000 0.194 367 E C 2.224 178.672 176.600 -0.253 0.000 0.994 367 E CA 1.429 57.282 56.400 -0.912 0.000 0.801 367 E CB -0.283 28.919 29.700 -0.829 0.000 0.743 367 E HN 0.554 nan 8.360 nan 0.000 0.453 368 A N 0.891 123.601 122.820 -0.185 0.000 1.986 368 A HA -0.232 4.045 4.320 -0.071 0.000 0.220 368 A C 1.847 179.395 177.584 -0.060 0.000 1.171 368 A CA 1.760 53.727 52.037 -0.118 0.000 0.640 368 A CB -0.846 18.047 19.000 -0.178 0.000 0.811 368 A HN 0.400 nan 8.150 nan 0.000 0.451 369 H N -1.810 117.284 119.070 0.039 0.000 2.462 369 H HA 0.086 4.599 4.556 -0.071 0.000 0.292 369 H C 0.491 175.801 175.328 -0.030 0.000 1.049 369 H CA 0.261 56.297 56.048 -0.020 0.000 1.334 369 H CB -0.316 29.384 29.762 -0.103 0.000 1.404 369 H HN 0.491 nan 8.280 nan 0.000 0.544 370 F N 0.000 119.982 119.950 0.053 0.000 2.286 370 F HA 0.000 4.484 4.527 -0.072 0.000 0.279 370 F CA 0.000 58.038 58.000 0.063 0.000 1.383 370 F CB 0.000 39.051 39.000 0.086 0.000 1.145 370 F HN 0.000 nan 8.300 nan 0.000 0.574