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 2hnq_1_A DATA FIRST_RESID 5 DATA SEQUENCE KEFEQIDKSG SWAAIYQDIR HEASDFPCRV AKLPKNKNRN RYRDVSPFDH DATA SEQUENCE SRIKLHQEDN DYINASLIKM EEAQRSYILT QGPLPNTCGH FWEMVWEQKS DATA SEQUENCE RGVVMLNRVM EKGSLKCAQY WPQKEEKEMI FEDTNLKLTL ISEDIKSYYT DATA SEQUENCE VRQLELENLT TQETREILHF HYTTWPDFGV PESPASFLNF LFKVRESGSL DATA SEQUENCE SPEHGPVVVH CSAGIGRSGT FCLADTCLLL MDKRKDPSSV DIKKVLLEMR DATA SEQUENCE KFRMGLIQTA DQLRFSYLAV IEGAKFIM 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.681 176.600 0.135 0.000 0.988 5 K CA 0.000 56.363 56.287 0.126 0.000 0.838 5 K CB 0.000 32.551 32.500 0.085 0.000 1.064 6 E N 1.122 121.420 120.200 0.163 0.000 2.110 6 E HA -0.138 4.213 4.350 0.001 0.000 0.193 6 E C 1.728 178.400 176.600 0.120 0.000 0.988 6 E CA 1.311 57.791 56.400 0.133 0.000 0.804 6 E CB -0.095 29.724 29.700 0.198 0.000 0.745 6 E HN 0.335 nan 8.360 nan 0.000 0.458 7 F N 1.912 121.932 119.950 0.116 0.000 2.102 7 F HA -0.154 4.374 4.527 0.001 0.000 0.298 7 F C 2.001 177.807 175.800 0.011 0.000 1.105 7 F CA 1.903 59.964 58.000 0.100 0.000 1.239 7 F CB 0.000 39.191 39.000 0.318 0.000 0.991 7 F HN 0.023 nan 8.300 nan 0.000 0.474 8 E N -0.313 120.032 120.200 0.243 0.000 2.077 8 E HA -0.279 4.072 4.350 0.001 0.000 0.193 8 E C 2.200 178.767 176.600 -0.055 0.000 0.989 8 E CA 1.162 57.623 56.400 0.103 0.000 0.800 8 E CB -0.504 29.284 29.700 0.146 0.000 0.746 8 E HN 0.501 nan 8.360 nan 0.000 0.452 9 Q N 1.249 121.010 119.800 -0.065 0.000 2.084 9 Q HA -0.181 4.159 4.340 0.001 0.000 0.202 9 Q C 2.131 177.996 176.000 -0.225 0.000 0.978 9 Q CA 1.264 57.001 55.803 -0.111 0.000 0.844 9 Q CB -0.072 28.618 28.738 -0.081 0.000 0.898 9 Q HN 0.363 nan 8.270 nan 0.000 0.426 10 I N 0.746 121.083 120.570 -0.388 0.000 2.202 10 I HA -0.226 3.945 4.170 0.001 0.000 0.242 10 I C 2.053 177.805 176.117 -0.608 0.000 1.091 10 I CA 1.265 62.168 61.300 -0.661 0.000 1.368 10 I CB -0.396 36.822 38.000 -1.303 0.000 1.058 10 I HN 0.121 nan 8.210 nan 0.000 0.410 11 D N 1.425 121.512 120.400 -0.521 0.000 2.092 11 D HA -0.225 4.416 4.640 0.001 0.000 0.193 11 D C 2.166 178.381 176.300 -0.142 0.000 0.994 11 D CA 1.564 55.404 54.000 -0.268 0.000 0.828 11 D CB -0.093 40.562 40.800 -0.242 0.000 0.963 11 D HN 0.367 nan 8.370 nan 0.000 0.450 12 K N 0.001 120.327 120.400 -0.123 0.000 2.103 12 K HA -0.096 4.224 4.320 0.001 0.000 0.207 12 K C 1.739 178.292 176.600 -0.078 0.000 1.048 12 K CA 1.767 58.011 56.287 -0.072 0.000 0.930 12 K CB -0.259 32.209 32.500 -0.053 0.000 0.716 12 K HN 0.138 nan 8.250 nan 0.000 0.444 13 S N -0.500 115.129 115.700 -0.120 0.000 2.575 13 S HA 0.210 4.681 4.470 0.001 0.000 0.215 13 S C 1.405 175.944 174.600 -0.101 0.000 0.966 13 S CA -0.001 58.136 58.200 -0.105 0.000 0.911 13 S CB 0.104 63.232 63.200 -0.120 0.000 0.780 13 S HN 0.620 nan 8.310 nan 0.000 0.514 14 G N 2.146 110.880 108.800 -0.110 0.000 2.269 14 G HA2 -0.357 3.604 3.960 0.001 0.000 0.277 14 G HA3 -0.357 3.604 3.960 0.001 0.000 0.277 14 G C 0.797 175.664 174.900 -0.055 0.000 1.008 14 G CA 0.680 45.752 45.100 -0.046 0.000 0.774 14 G HN 1.120 nan 8.290 nan 0.000 0.511 15 S N -1.826 113.772 115.700 -0.170 0.000 2.603 15 S HA -0.023 4.448 4.470 0.001 0.000 0.229 15 S C 1.649 176.186 174.600 -0.104 0.000 0.972 15 S CA 0.913 59.026 58.200 -0.145 0.000 0.935 15 S CB -0.457 62.625 63.200 -0.197 0.000 0.769 15 S HN 0.644 nan 8.310 nan 0.000 0.536 16 W N 2.158 123.407 121.300 -0.085 0.000 2.301 16 W HA -0.284 4.377 4.660 0.001 0.000 0.325 16 W C 2.881 179.408 176.519 0.014 0.000 1.250 16 W CA 1.229 58.527 57.345 -0.079 0.000 1.261 16 W CB -0.582 28.806 29.460 -0.119 0.000 1.157 16 W HN 0.421 nan 8.180 nan 0.000 0.473 17 A N -0.019 122.983 122.820 0.304 0.000 1.978 17 A HA -0.137 4.184 4.320 0.001 0.000 0.220 17 A C 1.920 179.627 177.584 0.206 0.000 1.170 17 A CA 2.352 54.540 52.037 0.252 0.000 0.636 17 A CB -1.224 17.878 19.000 0.169 0.000 0.810 17 A HN 0.291 nan 8.150 nan 0.000 0.448 18 A N -0.026 122.876 122.820 0.136 0.000 1.897 18 A HA 0.035 4.356 4.320 0.001 0.000 0.215 18 A C 1.970 179.617 177.584 0.105 0.000 1.181 18 A CA 1.333 53.423 52.037 0.088 0.000 0.620 18 A CB -0.431 18.591 19.000 0.037 0.000 0.821 18 A HN 0.384 nan 8.150 nan 0.000 0.443 19 I N -1.084 119.554 120.570 0.112 0.000 2.194 19 I HA -0.251 3.919 4.170 0.001 0.000 0.246 19 I C 2.428 178.691 176.117 0.244 0.000 1.093 19 I CA 1.709 63.085 61.300 0.127 0.000 1.355 19 I CB -1.538 36.507 38.000 0.076 0.000 1.046 19 I HN 0.533 nan 8.210 nan 0.000 0.413 20 Y N 2.030 122.424 120.300 0.157 0.000 2.163 20 Y HA -0.212 4.338 4.550 0.001 0.000 0.288 20 Y C 2.722 178.667 175.900 0.075 0.000 1.136 20 Y CA 1.547 59.726 58.100 0.131 0.000 1.147 20 Y CB -0.721 37.814 38.460 0.126 0.000 0.987 20 Y HN 0.251 nan 8.280 nan 0.000 0.509 21 Q N -0.312 119.468 119.800 -0.034 0.000 2.152 21 Q HA -0.252 4.089 4.340 0.001 0.000 0.206 21 Q C 1.990 177.976 176.000 -0.024 0.000 0.985 21 Q CA 1.792 57.528 55.803 -0.111 0.000 0.863 21 Q CB -0.260 28.504 28.738 0.043 0.000 0.904 21 Q HN 0.503 nan 8.270 nan 0.000 0.422 22 D N 0.232 120.661 120.400 0.049 0.000 2.097 22 D HA -0.128 4.513 4.640 0.001 0.000 0.197 22 D C 1.866 178.197 176.300 0.053 0.000 0.984 22 D CA 0.766 54.815 54.000 0.082 0.000 0.826 22 D CB 0.136 40.982 40.800 0.077 0.000 0.973 22 D HN 0.118 nan 8.370 nan 0.000 0.460 23 I N 1.035 121.638 120.570 0.056 0.000 2.127 23 I HA -0.239 3.932 4.170 0.001 0.000 0.241 23 I C 2.648 178.745 176.117 -0.033 0.000 1.075 23 I CA 0.941 62.286 61.300 0.075 0.000 1.334 23 I CB -0.932 37.192 38.000 0.207 0.000 1.040 23 I HN 0.078 nan 8.210 nan 0.000 0.405 24 R N -0.237 120.124 120.500 -0.232 0.000 2.139 24 R HA -0.211 4.130 4.340 0.001 0.000 0.243 24 R C 2.122 178.198 176.300 -0.372 0.000 1.145 24 R CA 1.669 57.532 56.100 -0.396 0.000 0.976 24 R CB -0.157 29.702 30.300 -0.735 0.000 0.866 24 R HN 0.525 nan 8.270 nan 0.000 0.449 25 H N -1.450 117.576 119.070 -0.074 0.000 2.547 25 H HA 0.095 4.652 4.556 0.001 0.000 0.272 25 H C 1.468 176.776 175.328 -0.034 0.000 0.971 25 H CA 0.570 56.588 56.048 -0.051 0.000 1.245 25 H CB 0.505 30.237 29.762 -0.050 0.000 1.440 25 H HN 0.282 nan 8.280 nan 0.000 0.540 26 E N 1.117 121.358 120.200 0.068 0.000 2.152 26 E HA 0.047 4.398 4.350 0.001 0.000 0.192 26 E C 1.007 177.617 176.600 0.017 0.000 0.983 26 E CA 0.250 56.676 56.400 0.044 0.000 0.818 26 E CB 0.158 29.889 29.700 0.051 0.000 0.758 26 E HN 0.359 nan 8.360 nan 0.000 0.467 27 A N 1.963 124.792 122.820 0.016 0.000 2.609 27 A HA 0.008 4.329 4.320 0.001 0.000 0.232 27 A C 0.496 178.052 177.584 -0.046 0.000 1.041 27 A CA 0.134 52.181 52.037 0.016 0.000 0.753 27 A CB 0.087 19.110 19.000 0.038 0.000 0.966 27 A HN 0.189 nan 8.150 nan 0.000 0.510 28 S N 1.129 116.776 115.700 -0.087 0.000 2.592 28 S HA 0.449 4.920 4.470 0.001 0.000 0.271 28 S C -0.415 173.923 174.600 -0.437 0.000 1.326 28 S CA -0.507 57.481 58.200 -0.352 0.000 1.024 28 S CB 1.180 64.107 63.200 -0.455 0.000 0.921 28 S HN 0.729 nan 8.310 nan 0.000 0.527 29 D N 0.185 120.140 120.400 -0.742 0.000 2.629 29 D HA 0.621 5.262 4.640 0.001 0.000 0.250 29 D C -1.611 174.133 176.300 -0.925 0.000 1.126 29 D CA -0.479 53.201 54.000 -0.532 0.000 0.852 29 D CB 0.706 41.369 40.800 -0.228 0.000 1.335 29 D HN 0.336 nan 8.370 nan 0.000 0.518 30 F N 2.038 121.642 119.950 -0.576 0.000 2.613 30 F HA 0.495 5.022 4.527 0.001 0.000 0.314 30 F C -1.900 173.823 175.800 -0.127 0.000 1.075 30 F CA -2.098 55.597 58.000 -0.508 0.000 0.945 30 F CB 1.408 39.898 39.000 -0.851 0.000 1.310 30 F HN 0.092 nan 8.300 nan 0.000 0.467 31 P HA 0.093 nan 4.420 nan 0.000 0.267 31 P C -0.437 177.036 177.300 0.289 0.000 1.200 31 P CA 0.163 63.383 63.100 0.201 0.000 0.772 31 P CB 0.376 32.160 31.700 0.140 0.000 0.855 32 C N 2.001 121.441 119.300 0.233 0.000 3.144 32 C HA 0.230 4.690 4.460 0.001 0.000 0.253 32 C C 1.879 176.943 174.990 0.124 0.000 2.010 32 C CA -0.263 58.888 59.018 0.222 0.000 1.698 32 C CB -1.084 26.792 27.740 0.226 0.000 3.346 32 C HN 0.665 nan 8.230 nan 0.000 0.449 33 R N 1.267 121.828 120.500 0.101 0.000 2.113 33 R HA -0.142 4.199 4.340 0.001 0.000 0.244 33 R C 2.008 178.315 176.300 0.012 0.000 1.142 33 R CA 1.813 57.944 56.100 0.051 0.000 0.953 33 R CB -0.663 29.666 30.300 0.049 0.000 0.860 33 R HN 0.468 nan 8.270 nan 0.000 0.438 34 V N 0.499 120.433 119.914 0.033 0.000 2.287 34 V HA -0.272 3.848 4.120 0.001 0.000 0.248 34 V C 2.327 178.295 176.094 -0.209 0.000 1.053 34 V CA 1.998 64.290 62.300 -0.013 0.000 1.027 34 V CB -0.977 30.911 31.823 0.109 0.000 0.646 34 V HN 0.486 nan 8.190 nan 0.000 0.447 35 A N -0.283 122.444 122.820 -0.156 0.000 1.908 35 A HA -0.215 4.106 4.320 0.001 0.000 0.218 35 A C 2.166 179.567 177.584 -0.306 0.000 1.181 35 A CA 1.708 53.518 52.037 -0.378 0.000 0.627 35 A CB -0.376 18.660 19.000 0.061 0.000 0.818 35 A HN 0.462 nan 8.150 nan 0.000 0.445 36 K N -0.274 120.048 120.400 -0.130 0.000 2.486 36 K HA 0.184 4.505 4.320 0.001 0.000 0.194 36 K C 0.229 176.772 176.600 -0.095 0.000 1.033 36 K CA -0.065 56.173 56.287 -0.081 0.000 1.004 36 K CB -0.402 32.088 32.500 -0.017 0.000 0.798 36 K HN 0.474 nan 8.250 nan 0.000 0.495 37 L N 3.269 124.411 121.223 -0.136 0.000 2.514 37 L HA -0.033 4.308 4.340 0.001 0.000 0.280 37 L C -0.772 176.036 176.870 -0.103 0.000 1.223 37 L CA -0.940 53.837 54.840 -0.105 0.000 0.864 37 L CB 0.161 42.152 42.059 -0.114 0.000 1.118 37 L HN -0.050 nan 8.230 nan 0.000 0.494 38 P HA -0.215 nan 4.420 nan 0.000 0.216 38 P C 1.050 178.320 177.300 -0.050 0.000 1.150 38 P CA 1.424 64.496 63.100 -0.046 0.000 0.837 38 P CB 0.020 31.705 31.700 -0.026 0.000 0.786 39 K N -0.734 119.635 120.400 -0.051 0.000 2.442 39 K HA -0.058 4.263 4.320 0.001 0.000 0.198 39 K C 1.105 177.673 176.600 -0.053 0.000 1.044 39 K CA 1.143 57.407 56.287 -0.038 0.000 0.948 39 K CB -0.608 31.877 32.500 -0.026 0.000 0.762 39 K HN 0.017 nan 8.250 nan 0.000 0.472 40 N N 0.859 119.488 118.700 -0.119 0.000 2.187 40 N HA 0.033 4.774 4.740 0.001 0.000 0.212 40 N C 0.619 176.054 175.510 -0.124 0.000 1.152 40 N CA 0.091 53.036 53.050 -0.175 0.000 0.872 40 N CB 0.741 38.897 38.487 -0.552 0.000 1.025 40 N HN 0.256 nan 8.380 nan 0.000 0.514 41 K N 1.911 122.266 120.400 -0.075 0.000 2.074 41 K HA -0.111 4.210 4.320 0.001 0.000 0.209 41 K C 1.333 177.929 176.600 -0.008 0.000 1.048 41 K CA 1.555 57.817 56.287 -0.040 0.000 0.926 41 K CB 0.134 32.620 32.500 -0.024 0.000 0.713 41 K HN 0.209 nan 8.250 nan 0.000 0.444 42 N N -0.204 118.503 118.700 0.010 0.000 2.336 42 N HA -0.063 4.677 4.740 0.001 0.000 0.189 42 N C 0.492 176.036 175.510 0.057 0.000 1.113 42 N CA 0.324 53.390 53.050 0.028 0.000 0.858 42 N CB 0.203 38.709 38.487 0.032 0.000 0.970 42 N HN 0.161 nan 8.380 nan 0.000 0.471 43 R N -0.178 120.376 120.500 0.091 0.000 2.388 43 R HA 0.243 4.584 4.340 0.001 0.000 0.247 43 R C -0.530 175.877 176.300 0.179 0.000 0.931 43 R CA -0.134 56.069 56.100 0.172 0.000 1.082 43 R CB 0.139 30.624 30.300 0.307 0.000 1.135 43 R HN 0.133 nan 8.270 nan 0.000 0.525 44 N N 0.586 119.343 118.700 0.095 0.000 2.399 44 N HA 0.109 4.850 4.740 0.001 0.000 0.284 44 N C 0.042 175.525 175.510 -0.044 0.000 1.025 44 N CA -0.270 52.819 53.050 0.065 0.000 0.885 44 N CB 2.067 40.609 38.487 0.092 0.000 1.339 44 N HN 0.007 nan 8.380 nan 0.000 0.487 45 R N 1.838 122.246 120.500 -0.154 0.000 2.092 45 R HA -0.014 4.327 4.340 0.001 0.000 0.231 45 R C -0.413 175.594 176.300 -0.487 0.000 1.119 45 R CA 1.449 57.313 56.100 -0.393 0.000 0.970 45 R CB 0.207 30.140 30.300 -0.611 0.000 0.864 45 R HN 0.441 nan 8.270 nan 0.000 0.440 46 Y N -0.669 119.644 120.300 0.022 0.000 2.499 46 Y HA 0.264 4.815 4.550 0.002 0.000 0.347 46 Y C 0.693 176.606 175.900 0.021 0.000 0.987 46 Y CA -1.513 56.598 58.100 0.018 0.000 1.044 46 Y CB 1.684 40.151 38.460 0.011 0.000 1.245 46 Y HN -0.072 nan 8.280 nan 0.000 0.461 47 R N -0.313 120.307 120.500 0.201 0.000 2.093 47 R HA -0.036 4.305 4.340 0.001 0.000 0.224 47 R C 0.362 176.721 176.300 0.099 0.000 1.101 47 R CA 1.782 57.950 56.100 0.112 0.000 0.979 47 R CB -0.173 30.176 30.300 0.081 0.000 0.877 47 R HN 0.614 nan 8.270 nan 0.000 0.441 48 D N 0.909 121.369 120.400 0.099 0.000 2.328 48 D HA 0.012 4.653 4.640 0.001 0.000 0.226 48 D C -0.231 176.104 176.300 0.058 0.000 1.066 48 D CA 0.005 54.041 54.000 0.060 0.000 0.861 48 D CB 0.441 41.254 40.800 0.023 0.000 0.912 48 D HN 0.109 nan 8.370 nan 0.000 0.521 49 V N 0.913 120.887 119.914 0.101 0.000 2.340 49 V HA 0.300 4.420 4.120 0.001 0.000 0.277 49 V C -0.331 175.803 176.094 0.068 0.000 1.017 49 V CA -0.611 61.734 62.300 0.075 0.000 0.820 49 V CB 1.272 33.169 31.823 0.123 0.000 1.028 49 V HN 0.007 nan 8.190 nan 0.000 0.436 50 S N 5.782 121.495 115.700 0.022 0.000 2.600 50 S HA 0.719 5.190 4.470 0.001 0.000 0.300 50 S C -2.849 171.720 174.600 -0.051 0.000 1.087 50 S CA -1.242 56.984 58.200 0.044 0.000 0.965 50 S CB 2.712 65.963 63.200 0.085 0.000 1.089 50 S HN 0.570 nan 8.310 nan 0.000 0.496 51 P HA 0.377 nan 4.420 nan 0.000 0.293 51 P C -1.015 176.335 177.300 0.083 0.000 1.300 51 P CA -0.489 62.587 63.100 -0.040 0.000 0.792 51 P CB 0.205 31.909 31.700 0.007 0.000 0.925 52 F N 2.026 122.027 119.950 0.085 0.000 2.602 52 F HA -0.019 4.508 4.527 0.001 0.000 0.367 52 F C 1.901 177.732 175.800 0.053 0.000 1.126 52 F CA 0.423 58.488 58.000 0.109 0.000 1.321 52 F CB -0.368 38.711 39.000 0.131 0.000 1.094 52 F HN 0.332 nan 8.300 nan 0.000 0.594 53 D N 0.692 121.275 120.400 0.306 0.000 2.149 53 D HA -0.236 4.405 4.640 0.001 0.000 0.198 53 D C 2.047 178.438 176.300 0.151 0.000 0.990 53 D CA 2.107 56.223 54.000 0.193 0.000 0.839 53 D CB -0.459 40.440 40.800 0.165 0.000 0.948 53 D HN 0.823 nan 8.370 nan 0.000 0.460 54 H N 0.202 119.312 119.070 0.068 0.000 2.456 54 H HA -0.003 4.554 4.556 0.001 0.000 0.296 54 H C 1.469 176.830 175.328 0.056 0.000 1.079 54 H CA 1.914 57.956 56.048 -0.012 0.000 1.322 54 H CB -0.073 29.571 29.762 -0.197 0.000 1.388 54 H HN 0.064 nan 8.280 nan 0.000 0.538 55 S N 0.262 115.779 115.700 -0.305 0.000 2.603 55 S HA 0.124 4.595 4.470 0.001 0.000 0.232 55 S C 0.767 175.347 174.600 -0.032 0.000 1.016 55 S CA -0.668 57.434 58.200 -0.165 0.000 0.976 55 S CB -0.021 63.055 63.200 -0.206 0.000 0.921 55 S HN 0.620 nan 8.310 nan 0.000 0.516 56 R N 1.504 122.003 120.500 -0.001 0.000 2.698 56 R HA 0.205 4.546 4.340 0.001 0.000 0.266 56 R C -0.371 175.913 176.300 -0.026 0.000 1.026 56 R CA -0.306 55.789 56.100 -0.007 0.000 1.102 56 R CB 0.061 30.386 30.300 0.040 0.000 0.978 56 R HN 0.141 nan 8.270 nan 0.000 0.436 57 I N 3.154 123.680 120.570 -0.074 0.000 2.337 57 I HA 0.117 4.287 4.170 0.001 0.000 0.291 57 I C 0.437 176.510 176.117 -0.074 0.000 1.046 57 I CA -0.223 61.034 61.300 -0.071 0.000 1.324 57 I CB 0.928 38.859 38.000 -0.115 0.000 1.409 57 I HN 0.627 nan 8.210 nan 0.000 0.494 58 K N 6.977 127.373 120.400 -0.007 0.000 2.201 58 K HA 0.493 4.813 4.320 0.001 0.000 0.278 58 K C -0.388 176.247 176.600 0.058 0.000 1.027 58 K CA -0.717 55.582 56.287 0.020 0.000 0.909 58 K CB 1.592 34.126 32.500 0.056 0.000 1.062 58 K HN 0.420 nan 8.250 nan 0.000 0.465 59 L N 2.869 124.101 121.223 0.015 0.000 2.439 59 L HA 0.099 4.440 4.340 0.001 0.000 0.269 59 L C 0.817 177.793 176.870 0.177 0.000 1.179 59 L CA -0.212 54.644 54.840 0.027 0.000 0.828 59 L CB 0.185 42.222 42.059 -0.036 0.000 1.106 59 L HN 0.610 nan 8.230 nan 0.000 0.467 60 H N 2.005 121.084 119.070 0.015 0.000 2.768 60 H HA 0.099 4.655 4.556 0.001 0.000 0.228 60 H C -0.247 175.100 175.328 0.030 0.000 1.812 60 H CA -0.215 55.850 56.048 0.028 0.000 1.273 60 H CB 0.161 29.953 29.762 0.050 0.000 1.631 60 H HN 0.451 nan 8.280 nan 0.000 0.526 61 Q N 1.428 121.304 119.800 0.127 0.000 2.327 61 Q HA 0.096 4.437 4.340 0.001 0.000 0.270 61 Q C 0.260 176.293 176.000 0.054 0.000 1.022 61 Q CA -0.528 55.321 55.803 0.077 0.000 0.773 61 Q CB 1.266 30.031 28.738 0.045 0.000 1.251 61 Q HN 0.496 nan 8.270 nan 0.000 0.457 62 E N 2.550 122.779 120.200 0.049 0.000 2.204 62 E HA -0.214 4.137 4.350 0.001 0.000 0.195 62 E C 0.480 177.099 176.600 0.031 0.000 0.990 62 E CA 1.256 57.677 56.400 0.035 0.000 0.821 62 E CB 0.322 30.041 29.700 0.031 0.000 0.750 62 E HN 0.733 nan 8.360 nan 0.000 0.477 63 D N 0.965 121.385 120.400 0.033 0.000 2.098 63 D HA -0.138 4.503 4.640 0.001 0.000 0.207 63 D C 0.442 176.756 176.300 0.022 0.000 0.979 63 D CA 1.090 55.108 54.000 0.030 0.000 0.878 63 D CB 0.184 41.007 40.800 0.039 0.000 1.028 63 D HN -0.079 nan 8.370 nan 0.000 0.452 64 N N -0.658 118.048 118.700 0.010 0.000 2.430 64 N HA 0.132 4.873 4.740 0.001 0.000 0.290 64 N C -1.553 173.944 175.510 -0.021 0.000 1.063 64 N CA -0.510 52.542 53.050 0.004 0.000 0.883 64 N CB 1.665 40.151 38.487 -0.002 0.000 1.465 64 N HN 0.152 nan 8.380 nan 0.000 0.493 65 D N 1.874 122.283 120.400 0.015 0.000 2.336 65 D HA -0.001 4.640 4.640 0.001 0.000 0.228 65 D C -0.235 176.060 176.300 -0.007 0.000 1.120 65 D CA -0.122 53.879 54.000 0.002 0.000 0.839 65 D CB -0.653 40.168 40.800 0.035 0.000 0.932 65 D HN 0.384 nan 8.370 nan 0.000 0.509 66 Y N 1.053 121.289 120.300 -0.108 0.000 2.336 66 Y HA 0.442 4.992 4.550 0.001 0.000 0.335 66 Y C -0.580 175.240 175.900 -0.134 0.000 1.046 66 Y CA -0.842 57.201 58.100 -0.096 0.000 1.198 66 Y CB 0.509 38.928 38.460 -0.069 0.000 1.182 66 Y HN 0.041 nan 8.280 nan 0.000 0.502 67 I N 6.827 126.836 120.570 -0.934 0.000 2.610 67 I HA 0.227 4.398 4.170 0.001 0.000 0.289 67 I C -1.223 174.379 176.117 -0.858 0.000 1.163 67 I CA -0.802 60.101 61.300 -0.662 0.000 1.044 67 I CB 1.295 39.096 38.000 -0.332 0.000 1.251 67 I HN 0.629 nan 8.210 nan 0.000 0.424 68 N N 6.992 125.337 118.700 -0.590 0.000 2.498 68 N HA 0.409 5.149 4.740 0.001 0.000 0.277 68 N C -1.129 174.255 175.510 -0.209 0.000 1.208 68 N CA 0.309 53.163 53.050 -0.327 0.000 1.029 68 N CB 0.251 38.701 38.487 -0.063 0.000 1.403 68 N HN 0.665 nan 8.380 nan 0.000 0.500 69 A N 1.650 124.338 122.820 -0.219 0.000 2.574 69 A HA 0.674 4.995 4.320 0.001 0.000 0.297 69 A C -0.984 176.535 177.584 -0.109 0.000 1.062 69 A CA -0.652 51.298 52.037 -0.146 0.000 0.686 69 A CB 1.293 20.189 19.000 -0.173 0.000 1.285 69 A HN 0.366 nan 8.150 nan 0.000 0.403 70 S N 0.354 116.016 115.700 -0.064 0.000 2.536 70 S HA 0.609 5.079 4.470 0.001 0.000 0.287 70 S C -1.106 173.491 174.600 -0.004 0.000 1.101 70 S CA -0.485 57.698 58.200 -0.029 0.000 0.950 70 S CB 1.547 64.738 63.200 -0.015 0.000 1.056 70 S HN 1.041 nan 8.310 nan 0.000 0.481 71 L N 3.870 125.097 121.223 0.007 0.000 2.260 71 L HA 0.553 4.894 4.340 0.001 0.000 0.289 71 L C -1.061 175.788 176.870 -0.036 0.000 1.057 71 L CA -0.057 54.778 54.840 -0.009 0.000 0.811 71 L CB -0.088 41.959 42.059 -0.019 0.000 1.184 71 L HN 0.626 nan 8.230 nan 0.000 0.429 72 I N 5.686 126.214 120.570 -0.069 0.000 2.287 72 I HA 0.244 4.415 4.170 0.001 0.000 0.290 72 I C 0.156 176.042 176.117 -0.385 0.000 1.069 72 I CA -0.385 60.750 61.300 -0.275 0.000 1.237 72 I CB 0.421 38.411 38.000 -0.016 0.000 1.418 72 I HN 0.573 nan 8.210 nan 0.000 0.481 73 K N 7.198 127.125 120.400 -0.788 0.000 2.263 73 K HA 0.365 4.686 4.320 0.001 0.000 0.282 73 K C -0.472 175.882 176.600 -0.410 0.000 1.089 73 K CA -0.664 55.351 56.287 -0.452 0.000 0.907 73 K CB 0.621 32.951 32.500 -0.282 0.000 1.148 73 K HN 0.439 nan 8.250 nan 0.000 0.470 74 M N 4.408 123.901 119.600 -0.178 0.000 2.589 74 M HA 0.089 4.570 4.480 0.001 0.000 0.340 74 M C 0.589 176.873 176.300 -0.027 0.000 1.308 74 M CA 0.159 55.429 55.300 -0.051 0.000 1.332 74 M CB 0.031 32.664 32.600 0.055 0.000 1.219 74 M HN 0.609 nan 8.290 nan 0.000 0.467 75 E N 1.356 121.555 120.200 -0.000 0.000 2.045 75 E HA -0.291 4.060 4.350 0.001 0.000 0.212 75 E C 1.453 178.058 176.600 0.007 0.000 1.039 75 E CA 2.005 58.413 56.400 0.012 0.000 0.860 75 E CB -0.033 29.697 29.700 0.050 0.000 0.776 75 E HN 0.709 nan 8.360 nan 0.000 0.467 76 E N 0.385 120.598 120.200 0.022 0.000 2.058 76 E HA -0.202 4.149 4.350 0.001 0.000 0.194 76 E C 2.030 178.630 176.600 -0.000 0.000 0.997 76 E CA 1.035 57.443 56.400 0.013 0.000 0.801 76 E CB -0.101 29.613 29.700 0.024 0.000 0.746 76 E HN 0.271 nan 8.360 nan 0.000 0.450 77 A N 0.203 123.024 122.820 0.002 0.000 2.119 77 A HA -0.100 4.220 4.320 0.001 0.000 0.217 77 A C 0.628 178.190 177.584 -0.037 0.000 1.153 77 A CA 0.658 52.688 52.037 -0.011 0.000 0.692 77 A CB 0.059 19.065 19.000 0.009 0.000 0.799 77 A HN 0.351 nan 8.150 nan 0.000 0.458 78 Q N -1.575 118.199 119.800 -0.042 0.000 2.463 78 Q HA -0.190 4.151 4.340 0.001 0.000 0.299 78 Q C -0.119 175.816 176.000 -0.108 0.000 1.353 78 Q CA 1.458 57.223 55.803 -0.064 0.000 0.828 78 Q CB -1.549 27.157 28.738 -0.053 0.000 1.157 78 Q HN 0.852 nan 8.270 nan 0.000 0.436 79 R N -0.538 119.875 120.500 -0.145 0.000 2.604 79 R HA 0.589 4.930 4.340 0.001 0.000 0.281 79 R C -1.092 174.981 176.300 -0.379 0.000 1.020 79 R CA -0.237 55.691 56.100 -0.286 0.000 0.899 79 R CB 1.584 31.689 30.300 -0.325 0.000 1.205 79 R HN 0.060 nan 8.270 nan 0.000 0.450 80 S N 2.189 117.613 115.700 -0.459 0.000 2.532 80 S HA 0.655 5.126 4.470 0.001 0.000 0.301 80 S C -1.651 172.659 174.600 -0.483 0.000 1.083 80 S CA -0.457 57.531 58.200 -0.354 0.000 1.025 80 S CB 0.977 64.061 63.200 -0.194 0.000 1.056 80 S HN 0.424 nan 8.310 nan 0.000 0.494 81 Y N 0.383 120.638 120.300 -0.074 0.000 2.581 81 Y HA 0.617 5.167 4.550 0.001 0.000 0.345 81 Y C -0.358 175.509 175.900 -0.055 0.000 1.036 81 Y CA -1.014 57.064 58.100 -0.038 0.000 1.042 81 Y CB 1.131 39.593 38.460 0.005 0.000 1.289 81 Y HN 0.417 nan 8.280 nan 0.000 0.471 82 I N 3.626 124.267 120.570 0.118 0.000 2.420 82 I HA 0.274 4.445 4.170 0.001 0.000 0.282 82 I C -1.149 174.983 176.117 0.026 0.000 1.019 82 I CA -0.423 60.891 61.300 0.022 0.000 1.130 82 I CB 0.890 38.856 38.000 -0.055 0.000 1.262 82 I HN 0.328 nan 8.210 nan 0.000 0.454 83 L N 5.356 126.593 121.223 0.024 0.000 2.292 83 L HA 0.501 4.842 4.340 0.001 0.000 0.284 83 L C 0.204 177.072 176.870 -0.004 0.000 1.065 83 L CA 0.136 54.989 54.840 0.021 0.000 0.806 83 L CB 1.485 43.553 42.059 0.015 0.000 1.175 83 L HN 0.543 nan 8.230 nan 0.000 0.431 84 T N 2.008 116.575 114.554 0.022 0.000 2.864 84 T HA 0.358 4.709 4.350 0.001 0.000 0.299 84 T C -0.815 173.892 174.700 0.012 0.000 1.166 84 T CA -0.619 61.475 62.100 -0.010 0.000 1.007 84 T CB 1.971 70.816 68.868 -0.039 0.000 1.219 84 T HN 0.683 nan 8.240 nan 0.000 0.506 85 Q N 1.260 121.031 119.800 -0.048 0.000 2.312 85 Q HA 0.604 4.945 4.340 0.001 0.000 0.236 85 Q C 0.537 176.414 176.000 -0.205 0.000 0.965 85 Q CA -0.905 54.860 55.803 -0.064 0.000 0.894 85 Q CB 0.463 29.149 28.738 -0.086 0.000 1.225 85 Q HN 0.764 nan 8.270 nan 0.000 0.478 86 G N 2.240 110.933 108.800 -0.180 0.000 2.340 86 G HA2 0.235 4.196 3.960 0.001 0.000 0.245 86 G HA3 0.235 4.196 3.960 0.001 0.000 0.245 86 G C -2.346 172.310 174.900 -0.408 0.000 1.294 86 G CA -0.920 43.961 45.100 -0.365 0.000 0.896 86 G HN 0.479 nan 8.290 nan 0.000 0.522 87 P HA 0.007 nan 4.420 nan 0.000 0.263 87 P C 0.189 177.344 177.300 -0.241 0.000 1.175 87 P CA 0.242 63.047 63.100 -0.492 0.000 0.761 87 P CB 0.552 31.768 31.700 -0.807 0.000 0.794 88 L N 6.501 127.626 121.223 -0.163 0.000 2.421 88 L HA 0.244 4.584 4.340 0.001 0.000 0.263 88 L C -1.112 175.722 176.870 -0.060 0.000 1.122 88 L CA -1.896 52.886 54.840 -0.097 0.000 0.804 88 L CB 0.527 42.544 42.059 -0.070 0.000 1.150 88 L HN 0.301 nan 8.230 nan 0.000 0.457 89 P HA -0.181 nan 4.420 nan 0.000 0.217 89 P C 0.653 177.951 177.300 -0.003 0.000 1.151 89 P CA 1.317 64.413 63.100 -0.007 0.000 0.849 89 P CB 0.004 31.700 31.700 -0.007 0.000 0.787 90 N N -1.836 116.856 118.700 -0.014 0.000 2.336 90 N HA -0.008 4.733 4.740 0.001 0.000 0.189 90 N C 0.598 176.055 175.510 -0.088 0.000 1.113 90 N CA 0.985 54.022 53.050 -0.022 0.000 0.858 90 N CB -0.667 37.828 38.487 0.014 0.000 0.970 90 N HN 0.173 nan 8.380 nan 0.000 0.471 91 T N -4.076 110.424 114.554 -0.089 0.000 3.145 91 T HA 0.230 4.581 4.350 0.001 0.000 0.281 91 T C 1.403 175.993 174.700 -0.183 0.000 1.003 91 T CA -0.298 61.722 62.100 -0.133 0.000 0.901 91 T CB -0.951 67.955 68.868 0.063 0.000 1.112 91 T HN 0.117 nan 8.240 nan 0.000 0.535 92 C N 1.429 120.639 119.300 -0.150 0.000 2.435 92 C HA 0.203 4.663 4.460 0.001 0.000 0.279 92 C C 3.000 177.801 174.990 -0.317 0.000 1.321 92 C CA 0.724 59.643 59.018 -0.165 0.000 1.752 92 C CB -1.332 26.479 27.740 0.118 0.000 1.959 92 C HN 0.777 nan 8.230 nan 0.000 0.500 93 G N -0.078 108.574 108.800 -0.246 0.000 2.404 93 G HA2 -0.187 3.774 3.960 0.001 0.000 0.215 93 G HA3 -0.187 3.774 3.960 0.001 0.000 0.215 93 G C 1.105 175.931 174.900 -0.123 0.000 1.174 93 G CA 0.831 45.813 45.100 -0.197 0.000 0.780 93 G HN 0.713 nan 8.290 nan 0.000 0.537 94 H N -1.094 117.953 119.070 -0.038 0.000 2.353 94 H HA -0.033 4.523 4.556 0.001 0.000 0.300 94 H C 2.201 177.455 175.328 -0.123 0.000 1.090 94 H CA 1.112 57.124 56.048 -0.060 0.000 1.327 94 H CB -0.194 29.534 29.762 -0.057 0.000 1.383 94 H HN 0.357 nan 8.280 nan 0.000 0.508 95 F N 0.354 120.144 119.950 -0.266 0.000 2.126 95 F HA -0.248 4.279 4.527 0.001 0.000 0.299 95 F C 1.447 176.910 175.800 -0.561 0.000 1.096 95 F CA 1.407 59.097 58.000 -0.516 0.000 1.255 95 F CB -0.327 38.182 39.000 -0.817 0.000 0.997 95 F HN 0.127 nan 8.300 nan 0.000 0.479 96 W N 0.643 121.897 121.300 -0.077 0.000 2.584 96 W HA 0.004 4.664 4.660 0.000 0.000 0.264 96 W C 2.466 178.952 176.519 -0.054 0.000 1.264 96 W CA 0.796 58.082 57.345 -0.099 0.000 1.306 96 W CB -0.306 29.025 29.460 -0.215 0.000 1.110 96 W HN 0.115 nan 8.180 nan 0.000 0.606 97 E N 0.893 121.149 120.200 0.093 0.000 2.028 97 E HA -0.273 4.078 4.350 0.001 0.000 0.191 97 E C 2.161 178.776 176.600 0.026 0.000 0.988 97 E CA 1.539 57.992 56.400 0.088 0.000 0.799 97 E CB -0.357 29.384 29.700 0.068 0.000 0.755 97 E HN 0.242 nan 8.360 nan 0.000 0.447 98 M N 0.549 120.079 119.600 -0.117 0.000 2.073 98 M HA -0.197 4.284 4.480 0.001 0.000 0.258 98 M C 2.148 178.326 176.300 -0.203 0.000 1.070 98 M CA 1.719 56.892 55.300 -0.211 0.000 1.103 98 M CB -0.142 32.267 32.600 -0.318 0.000 1.321 98 M HN 0.088 nan 8.290 nan 0.000 0.405 99 V N 0.012 119.765 119.914 -0.269 0.000 2.380 99 V HA -0.325 3.796 4.120 0.001 0.000 0.251 99 V C 2.117 178.228 176.094 0.027 0.000 1.063 99 V CA 2.244 64.443 62.300 -0.168 0.000 1.055 99 V CB -1.098 30.636 31.823 -0.149 0.000 0.657 99 V HN 0.773 nan 8.190 nan 0.000 0.455 100 W N 1.104 122.384 121.300 -0.033 0.000 2.407 100 W HA -0.123 4.539 4.660 0.003 0.000 0.305 100 W C 2.323 178.803 176.519 -0.064 0.000 1.196 100 W CA 1.839 59.182 57.345 -0.003 0.000 1.311 100 W CB -0.109 29.369 29.460 0.030 0.000 1.135 100 W HN 0.361 nan 8.180 nan 0.000 0.514 101 E N -0.069 120.154 120.200 0.039 0.000 2.106 101 E HA -0.238 4.112 4.350 0.001 0.000 0.192 101 E C 1.877 178.362 176.600 -0.191 0.000 0.984 101 E CA 1.053 57.346 56.400 -0.178 0.000 0.806 101 E CB -0.296 29.046 29.700 -0.596 0.000 0.750 101 E HN 0.176 nan 8.360 nan 0.000 0.458 102 Q N 0.536 120.235 119.800 -0.169 0.000 2.444 102 Q HA 0.037 4.377 4.340 0.001 0.000 0.206 102 Q C -0.140 175.790 176.000 -0.116 0.000 0.948 102 Q CA 0.241 55.972 55.803 -0.121 0.000 0.946 102 Q CB 0.046 28.709 28.738 -0.125 0.000 1.027 102 Q HN 0.209 nan 8.270 nan 0.000 0.513 103 K N 0.743 121.042 120.400 -0.169 0.000 3.071 103 K HA -0.128 4.193 4.320 0.001 0.000 0.262 103 K C -0.525 176.014 176.600 -0.102 0.000 0.977 103 K CA 0.335 56.512 56.287 -0.184 0.000 0.721 103 K CB -1.779 30.634 32.500 -0.145 0.000 1.293 103 K HN 0.115 nan 8.250 nan 0.000 0.475 104 S N 0.085 115.725 115.700 -0.099 0.000 2.593 104 S HA 0.203 4.673 4.470 0.001 0.000 0.269 104 S C 1.272 175.833 174.600 -0.065 0.000 1.334 104 S CA -0.839 57.320 58.200 -0.069 0.000 1.015 104 S CB 1.802 64.952 63.200 -0.084 0.000 0.912 104 S HN 0.326 nan 8.310 nan 0.000 0.541 105 R N 0.768 121.208 120.500 -0.101 0.000 2.167 105 R HA 0.207 4.547 4.340 0.001 0.000 0.195 105 R C 0.804 177.089 176.300 -0.026 0.000 1.027 105 R CA 0.515 56.507 56.100 -0.179 0.000 1.114 105 R CB -0.253 29.688 30.300 -0.598 0.000 1.075 105 R HN 0.726 nan 8.270 nan 0.000 0.538 106 G N 0.315 109.126 108.800 0.019 0.000 2.471 106 G HA2 0.520 4.481 3.960 0.001 0.000 0.332 106 G HA3 0.520 4.481 3.960 0.001 0.000 0.332 106 G C -1.410 173.584 174.900 0.156 0.000 1.176 106 G CA -0.317 44.877 45.100 0.157 0.000 0.949 106 G HN -0.008 nan 8.290 nan 0.000 0.488 107 V N 0.630 120.686 119.914 0.237 0.000 2.525 107 V HA 0.360 4.481 4.120 0.001 0.000 0.299 107 V C -0.513 175.646 176.094 0.110 0.000 1.034 107 V CA -0.628 61.817 62.300 0.241 0.000 0.863 107 V CB 1.776 33.905 31.823 0.511 0.000 0.999 107 V HN 0.545 nan 8.190 nan 0.000 0.423 108 V N 6.039 125.953 119.914 -0.001 0.000 2.311 108 V HA 0.439 4.559 4.120 0.001 0.000 0.275 108 V C 0.020 175.932 176.094 -0.303 0.000 1.022 108 V CA -0.278 61.928 62.300 -0.156 0.000 0.830 108 V CB 1.378 32.955 31.823 -0.411 0.000 1.012 108 V HN 0.917 nan 8.190 nan 0.000 0.452 109 M N 6.059 125.412 119.600 -0.411 0.000 2.063 109 M HA 0.459 4.940 4.480 0.001 0.000 0.348 109 M C -0.288 175.833 176.300 -0.299 0.000 1.180 109 M CA -0.278 54.632 55.300 -0.649 0.000 1.059 109 M CB 0.659 32.855 32.600 -0.674 0.000 1.544 109 M HN 0.562 nan 8.290 nan 0.000 0.447 110 L N 5.615 126.657 121.223 -0.301 0.000 2.848 110 L HA 0.291 4.632 4.340 0.001 0.000 0.240 110 L C 0.021 176.863 176.870 -0.046 0.000 1.232 110 L CA -0.419 54.352 54.840 -0.115 0.000 1.031 110 L CB -0.967 40.986 42.059 -0.177 0.000 1.338 110 L HN 0.725 nan 8.230 nan 0.000 0.509 111 N N -0.689 118.021 118.700 0.018 0.000 2.732 111 N HA 0.389 5.130 4.740 0.001 0.000 0.259 111 N C -0.900 174.775 175.510 0.275 0.000 1.402 111 N CA -0.884 52.228 53.050 0.102 0.000 0.829 111 N CB 1.675 40.200 38.487 0.063 0.000 1.495 111 N HN -0.085 nan 8.380 nan 0.000 0.511 112 R N -0.207 120.435 120.500 0.238 0.000 2.598 112 R HA 0.451 4.792 4.340 0.001 0.000 0.279 112 R C 1.249 177.697 176.300 0.247 0.000 0.984 112 R CA -0.776 55.495 56.100 0.285 0.000 0.999 112 R CB 1.623 32.013 30.300 0.149 0.000 1.114 112 R HN 0.372 nan 8.270 nan 0.000 0.493 113 V N 1.666 121.743 119.914 0.272 0.000 2.392 113 V HA -0.166 3.955 4.120 0.001 0.000 0.249 113 V C 0.994 177.156 176.094 0.114 0.000 1.059 113 V CA 1.571 63.985 62.300 0.191 0.000 1.051 113 V CB -0.328 31.571 31.823 0.127 0.000 0.658 113 V HN 0.657 nan 8.190 nan 0.000 0.455 114 M N 0.305 119.962 119.600 0.094 0.000 2.197 114 M HA 0.461 4.942 4.480 0.001 0.000 0.301 114 M C -1.232 175.100 176.300 0.053 0.000 0.987 114 M CA -0.150 55.186 55.300 0.061 0.000 0.921 114 M CB 1.740 34.364 32.600 0.041 0.000 1.569 114 M HN 0.147 nan 8.290 nan 0.000 0.431 115 E N 3.900 124.124 120.200 0.040 0.000 2.272 115 E HA 0.374 4.724 4.350 0.001 0.000 0.269 115 E C -1.072 175.522 176.600 -0.010 0.000 0.877 115 E CA -0.813 55.595 56.400 0.013 0.000 0.755 115 E CB 1.899 31.602 29.700 0.005 0.000 1.192 115 E HN 0.684 nan 8.360 nan 0.000 0.422 116 K N 1.115 121.500 120.400 -0.025 0.000 3.150 116 K HA -0.238 4.082 4.320 0.001 0.000 0.267 116 K C 0.573 177.186 176.600 0.021 0.000 1.028 116 K CA 0.478 56.755 56.287 -0.016 0.000 0.753 116 K CB -1.598 30.861 32.500 -0.068 0.000 1.288 116 K HN 1.093 nan 8.250 nan 0.000 0.473 117 G N -0.468 108.347 108.800 0.026 0.000 2.212 117 G HA2 -0.378 3.583 3.960 0.001 0.000 0.267 117 G HA3 -0.378 3.583 3.960 0.001 0.000 0.267 117 G C -0.049 174.869 174.900 0.030 0.000 1.002 117 G CA 0.882 46.000 45.100 0.030 0.000 0.729 117 G HN 0.450 nan 8.290 nan 0.000 0.517 118 S N -0.989 114.729 115.700 0.031 0.000 2.568 118 S HA 0.696 5.166 4.470 0.001 0.000 0.293 118 S C -0.013 174.610 174.600 0.040 0.000 1.089 118 S CA -0.809 57.412 58.200 0.036 0.000 0.945 118 S CB 1.850 65.076 63.200 0.044 0.000 1.077 118 S HN 0.365 nan 8.310 nan 0.000 0.485 119 L N 3.173 124.419 121.223 0.039 0.000 2.295 119 L HA 0.334 4.674 4.340 0.001 0.000 0.288 119 L C 1.009 177.910 176.870 0.051 0.000 1.079 119 L CA -0.433 54.431 54.840 0.040 0.000 0.830 119 L CB 0.293 42.366 42.059 0.024 0.000 1.200 119 L HN 0.513 nan 8.230 nan 0.000 0.438 120 K N 1.877 122.319 120.400 0.071 0.000 2.459 120 K HA 0.118 4.439 4.320 0.001 0.000 0.193 120 K C 0.197 176.842 176.600 0.075 0.000 1.030 120 K CA 0.214 56.554 56.287 0.088 0.000 1.026 120 K CB -0.124 32.437 32.500 0.101 0.000 0.809 120 K HN 0.750 nan 8.250 nan 0.000 0.504 121 C N -2.716 116.627 119.300 0.072 0.000 3.231 121 C HA 0.716 5.176 4.460 0.001 0.000 0.343 121 C C -0.948 174.084 174.990 0.070 0.000 1.349 121 C CA -0.997 58.056 59.018 0.059 0.000 1.209 121 C CB 0.655 28.475 27.740 0.133 0.000 1.475 121 C HN 0.282 nan 8.230 nan 0.000 0.460 122 A N 1.508 124.364 122.820 0.059 0.000 2.304 122 A HA 0.631 4.952 4.320 0.001 0.000 0.271 122 A C 0.065 177.723 177.584 0.122 0.000 1.091 122 A CA -0.043 52.034 52.037 0.068 0.000 0.812 122 A CB 0.356 19.381 19.000 0.041 0.000 1.056 122 A HN 0.904 nan 8.150 nan 0.000 0.489 123 Q N 1.525 121.292 119.800 -0.054 0.000 2.553 123 Q HA 0.147 4.487 4.340 0.001 0.000 0.221 123 Q C -0.344 175.578 176.000 -0.130 0.000 1.219 123 Q CA 0.053 55.645 55.803 -0.352 0.000 0.955 123 Q CB 0.020 28.512 28.738 -0.411 0.000 1.399 123 Q HN 0.826 nan 8.270 nan 0.000 0.551 124 Y N 0.083 120.413 120.300 0.049 0.000 2.482 124 Y HA 0.177 4.728 4.550 0.001 0.000 0.270 124 Y C -0.050 176.195 175.900 0.575 0.000 1.152 124 Y CA -1.072 57.217 58.100 0.314 0.000 1.292 124 Y CB -0.257 38.295 38.460 0.154 0.000 1.070 124 Y HN 0.334 nan 8.280 nan 0.000 0.528 125 W N 1.277 122.462 121.300 -0.191 0.000 2.761 125 W HA 0.766 5.427 4.660 0.002 0.000 0.340 125 W C -3.061 173.371 176.519 -0.144 0.000 1.072 125 W CA -3.306 53.931 57.345 -0.178 0.000 1.215 125 W CB 0.880 30.063 29.460 -0.462 0.000 1.420 125 W HN -0.318 nan 8.180 nan 0.000 0.519 126 P HA 0.025 nan 4.420 nan 0.000 0.271 126 P C -0.257 177.005 177.300 -0.064 0.000 1.216 126 P CA 0.421 63.462 63.100 -0.099 0.000 0.771 126 P CB 1.753 33.418 31.700 -0.059 0.000 0.864 127 Q N 1.478 121.187 119.800 -0.151 0.000 2.339 127 Q HA 0.066 4.407 4.340 0.001 0.000 0.205 127 Q C 0.266 176.254 176.000 -0.019 0.000 0.925 127 Q CA 0.889 56.647 55.803 -0.075 0.000 0.898 127 Q CB 0.320 28.968 28.738 -0.150 0.000 1.013 127 Q HN 0.505 nan 8.270 nan 0.000 0.504 128 K N 1.290 121.663 120.400 -0.044 0.000 2.376 128 K HA 0.096 4.417 4.320 0.001 0.000 0.257 128 K C 0.438 177.018 176.600 -0.033 0.000 0.939 128 K CA -0.234 56.034 56.287 -0.032 0.000 0.809 128 K CB 1.478 33.952 32.500 -0.043 0.000 1.121 128 K HN 0.053 nan 8.250 nan 0.000 0.425 129 E N 2.351 122.539 120.200 -0.021 0.000 2.267 129 E HA -0.242 4.109 4.350 0.001 0.000 0.197 129 E C 0.156 176.736 176.600 -0.035 0.000 0.998 129 E CA 1.574 57.959 56.400 -0.024 0.000 0.830 129 E CB 0.068 29.759 29.700 -0.015 0.000 0.751 129 E HN 0.574 nan 8.360 nan 0.000 0.491 130 E N 1.543 121.722 120.200 -0.036 0.000 2.347 130 E HA -0.063 4.287 4.350 0.001 0.000 0.196 130 E C 0.301 176.870 176.600 -0.051 0.000 1.008 130 E CA 0.848 57.225 56.400 -0.039 0.000 0.852 130 E CB -0.087 29.592 29.700 -0.035 0.000 0.783 130 E HN 0.382 nan 8.360 nan 0.000 0.505 131 K N 1.977 122.340 120.400 -0.061 0.000 2.530 131 K HA 0.203 4.524 4.320 0.001 0.000 0.230 131 K C -0.530 176.012 176.600 -0.097 0.000 1.002 131 K CA -0.667 55.573 56.287 -0.078 0.000 1.014 131 K CB 0.932 33.385 32.500 -0.080 0.000 1.286 131 K HN -0.127 nan 8.250 nan 0.000 0.480 132 E N 4.520 124.659 120.200 -0.103 0.000 2.349 132 E HA 0.226 4.577 4.350 0.001 0.000 0.262 132 E C -0.581 175.908 176.600 -0.185 0.000 1.088 132 E CA -0.427 55.897 56.400 -0.128 0.000 0.899 132 E CB 0.918 30.551 29.700 -0.112 0.000 1.044 132 E HN 0.487 nan 8.360 nan 0.000 0.420 133 M N 1.425 120.872 119.600 -0.255 0.000 2.423 133 M HA 0.463 4.944 4.480 0.001 0.000 0.335 133 M C -0.425 175.551 176.300 -0.541 0.000 1.177 133 M CA -0.740 54.299 55.300 -0.435 0.000 1.038 133 M CB 1.368 33.627 32.600 -0.570 0.000 1.641 133 M HN 0.388 nan 8.290 nan 0.000 0.455 134 I N 2.286 122.505 120.570 -0.584 0.000 2.439 134 I HA 0.285 4.456 4.170 0.001 0.000 0.283 134 I C -1.255 174.567 176.117 -0.492 0.000 1.023 134 I CA -0.179 60.860 61.300 -0.435 0.000 1.100 134 I CB 1.183 39.049 38.000 -0.224 0.000 1.238 134 I HN 0.493 nan 8.210 nan 0.000 0.445 135 F N 5.560 125.490 119.950 -0.033 0.000 2.515 135 F HA 0.273 4.801 4.527 0.001 0.000 0.353 135 F C 1.551 177.341 175.800 -0.016 0.000 1.213 135 F CA -0.358 57.640 58.000 -0.002 0.000 1.194 135 F CB -0.110 38.923 39.000 0.055 0.000 1.488 135 F HN 0.536 nan 8.300 nan 0.000 0.619 136 E N 1.437 121.675 120.200 0.064 0.000 2.048 136 E HA -0.292 4.059 4.350 0.001 0.000 0.202 136 E C 1.937 178.573 176.600 0.059 0.000 1.021 136 E CA 1.917 58.338 56.400 0.035 0.000 0.825 136 E CB -0.176 29.529 29.700 0.009 0.000 0.756 136 E HN 0.678 nan 8.360 nan 0.000 0.454 137 D N 0.439 120.884 120.400 0.075 0.000 2.133 137 D HA -0.199 4.442 4.640 0.001 0.000 0.192 137 D C 1.853 178.206 176.300 0.089 0.000 1.001 137 D CA 2.253 56.298 54.000 0.075 0.000 0.844 137 D CB -0.752 40.086 40.800 0.064 0.000 0.944 137 D HN 0.317 nan 8.370 nan 0.000 0.447 138 T N -3.429 111.190 114.554 0.108 0.000 3.086 138 T HA 0.054 4.405 4.350 0.001 0.000 0.250 138 T C 0.690 175.420 174.700 0.049 0.000 1.074 138 T CA 0.157 62.314 62.100 0.095 0.000 0.988 138 T CB -0.491 68.444 68.868 0.113 0.000 0.988 138 T HN 0.157 nan 8.240 nan 0.000 0.530 139 N N 0.763 119.492 118.700 0.049 0.000 2.714 139 N HA -0.138 4.603 4.740 0.001 0.000 0.253 139 N C -1.088 174.390 175.510 -0.053 0.000 1.024 139 N CA 0.350 53.397 53.050 -0.005 0.000 0.726 139 N CB -1.901 36.568 38.487 -0.029 0.000 0.908 139 N HN 0.695 nan 8.380 nan 0.000 0.542 140 L N -0.409 120.827 121.223 0.021 0.000 2.388 140 L HA 0.540 4.880 4.340 0.001 0.000 0.264 140 L C 0.208 177.114 176.870 0.061 0.000 0.998 140 L CA -0.863 53.973 54.840 -0.008 0.000 0.817 140 L CB 2.114 44.225 42.059 0.086 0.000 1.338 140 L HN 0.095 nan 8.230 nan 0.000 0.414 141 K N 2.036 122.419 120.400 -0.028 0.000 2.316 141 K HA 0.710 5.031 4.320 0.001 0.000 0.251 141 K C -1.869 174.685 176.600 -0.075 0.000 0.934 141 K CA -0.680 55.561 56.287 -0.077 0.000 0.802 141 K CB 2.155 34.595 32.500 -0.100 0.000 1.171 141 K HN 0.390 nan 8.250 nan 0.000 0.426 142 L N 2.437 123.581 121.223 -0.131 0.000 2.362 142 L HA 0.552 4.892 4.340 0.001 0.000 0.275 142 L C -1.389 175.394 176.870 -0.145 0.000 0.998 142 L CA 0.136 54.874 54.840 -0.172 0.000 0.820 142 L CB 2.279 44.196 42.059 -0.235 0.000 1.270 142 L HN 0.686 nan 8.230 nan 0.000 0.415 143 T N 4.953 119.440 114.554 -0.111 0.000 2.886 143 T HA 0.463 4.813 4.350 0.001 0.000 0.292 143 T C -1.106 173.565 174.700 -0.048 0.000 1.012 143 T CA -0.399 61.657 62.100 -0.074 0.000 0.982 143 T CB 1.562 70.397 68.868 -0.055 0.000 1.018 143 T HN 0.521 nan 8.240 nan 0.000 0.451 144 L N 4.572 125.778 121.223 -0.027 0.000 2.319 144 L HA 0.373 4.713 4.340 0.001 0.000 0.280 144 L C 0.425 177.292 176.870 -0.006 0.000 1.099 144 L CA 0.067 54.907 54.840 0.000 0.000 0.828 144 L CB 0.057 42.131 42.059 0.024 0.000 1.150 144 L HN 0.613 nan 8.230 nan 0.000 0.442 145 I N 1.996 122.564 120.570 -0.004 0.000 3.039 145 I HA 0.212 4.382 4.170 0.001 0.000 0.270 145 I C 0.725 176.841 176.117 -0.001 0.000 1.150 145 I CA 0.901 62.199 61.300 -0.004 0.000 1.448 145 I CB -0.621 37.378 38.000 -0.002 0.000 1.197 145 I HN 0.778 nan 8.210 nan 0.000 0.450 146 S N 0.486 116.185 115.700 -0.001 0.000 2.655 146 S HA 0.643 5.113 4.470 0.001 0.000 0.266 146 S C -1.017 173.581 174.600 -0.003 0.000 1.149 146 S CA -0.864 57.334 58.200 -0.002 0.000 0.818 146 S CB 2.773 65.970 63.200 -0.004 0.000 1.130 146 S HN 0.303 nan 8.310 nan 0.000 0.476 147 E N -0.408 119.787 120.200 -0.007 0.000 2.396 147 E HA 0.557 4.907 4.350 0.001 0.000 0.280 147 E C -2.419 174.164 176.600 -0.028 0.000 1.065 147 E CA -0.761 55.631 56.400 -0.013 0.000 0.831 147 E CB 1.493 31.203 29.700 0.017 0.000 1.272 147 E HN 0.432 nan 8.360 nan 0.000 0.443 148 D N 2.346 122.715 120.400 -0.051 0.000 2.389 148 D HA 0.331 4.972 4.640 0.001 0.000 0.256 148 D C -0.951 175.265 176.300 -0.140 0.000 1.239 148 D CA -0.450 53.502 54.000 -0.079 0.000 0.925 148 D CB 0.809 41.566 40.800 -0.071 0.000 1.145 148 D HN 0.514 nan 8.370 nan 0.000 0.542 149 I N 3.680 124.178 120.570 -0.120 0.000 2.436 149 I HA 0.144 4.315 4.170 0.001 0.000 0.289 149 I C 1.021 177.009 176.117 -0.215 0.000 1.083 149 I CA 0.066 61.273 61.300 -0.155 0.000 1.372 149 I CB 0.483 38.428 38.000 -0.093 0.000 1.408 149 I HN 0.001 nan 8.210 nan 0.000 0.516 150 K N 3.317 123.503 120.400 -0.357 0.000 2.316 150 K HA 0.388 4.708 4.320 0.001 0.000 0.234 150 K C 1.127 177.549 176.600 -0.297 0.000 1.054 150 K CA -0.576 55.485 56.287 -0.378 0.000 0.879 150 K CB 1.555 33.661 32.500 -0.656 0.000 1.252 150 K HN 0.581 nan 8.250 nan 0.000 0.471 151 S N 0.237 115.839 115.700 -0.162 0.000 2.359 151 S HA -0.259 4.212 4.470 0.001 0.000 0.223 151 S C 1.761 176.361 174.600 -0.001 0.000 1.039 151 S CA 1.831 60.020 58.200 -0.017 0.000 1.042 151 S CB -0.634 62.647 63.200 0.134 0.000 0.915 151 S HN 0.733 nan 8.310 nan 0.000 0.439 152 Y N 0.682 120.935 120.300 -0.077 0.000 2.531 152 Y HA 0.631 5.182 4.550 0.001 0.000 0.249 152 Y C 0.182 175.983 175.900 -0.164 0.000 1.168 152 Y CA -1.867 56.157 58.100 -0.125 0.000 1.226 152 Y CB -0.609 37.839 38.460 -0.021 0.000 1.177 152 Y HN 0.526 nan 8.280 nan 0.000 0.527 153 Y N -2.488 117.451 120.300 -0.602 0.000 2.852 153 Y HA 0.744 5.294 4.550 0.001 0.000 0.350 153 Y C -1.586 174.158 175.900 -0.260 0.000 1.272 153 Y CA -1.712 56.114 58.100 -0.457 0.000 1.086 153 Y CB 0.829 39.075 38.460 -0.356 0.000 1.408 153 Y HN -0.179 nan 8.280 nan 0.000 0.447 154 T N 1.714 116.241 114.554 -0.046 0.000 3.105 154 T HA 0.555 4.906 4.350 0.001 0.000 0.321 154 T C -1.749 173.008 174.700 0.096 0.000 1.135 154 T CA -0.668 61.375 62.100 -0.096 0.000 1.053 154 T CB 1.744 70.569 68.868 -0.073 0.000 1.133 154 T HN 0.669 nan 8.240 nan 0.000 0.463 155 V N 4.258 124.175 119.914 0.006 0.000 2.427 155 V HA 0.594 4.715 4.120 0.001 0.000 0.286 155 V C 0.067 176.084 176.094 -0.127 0.000 1.034 155 V CA -0.767 61.457 62.300 -0.127 0.000 0.893 155 V CB 1.373 33.135 31.823 -0.101 0.000 0.982 155 V HN 0.691 nan 8.190 nan 0.000 0.452 156 R N 3.343 123.745 120.500 -0.165 0.000 2.561 156 R HA 0.460 4.801 4.340 0.001 0.000 0.297 156 R C -0.806 175.438 176.300 -0.093 0.000 0.969 156 R CA -0.667 55.386 56.100 -0.077 0.000 0.879 156 R CB 2.372 32.651 30.300 -0.035 0.000 1.178 156 R HN 0.658 nan 8.270 nan 0.000 0.445 157 Q N 4.598 124.365 119.800 -0.054 0.000 2.430 157 Q HA 0.296 4.637 4.340 0.001 0.000 0.245 157 Q C -0.975 175.015 176.000 -0.015 0.000 1.021 157 Q CA -0.279 55.502 55.803 -0.037 0.000 0.867 157 Q CB 0.744 29.468 28.738 -0.023 0.000 1.210 157 Q HN 0.535 nan 8.270 nan 0.000 0.487 158 L N 1.998 123.217 121.223 -0.007 0.000 2.400 158 L HA 0.548 4.889 4.340 0.001 0.000 0.264 158 L C 0.038 176.905 176.870 -0.005 0.000 1.061 158 L CA -0.584 54.245 54.840 -0.018 0.000 0.799 158 L CB 1.433 43.466 42.059 -0.044 0.000 1.240 158 L HN 0.551 nan 8.230 nan 0.000 0.461 159 E N 1.656 121.842 120.200 -0.023 0.000 2.241 159 E HA 0.370 4.721 4.350 0.001 0.000 0.263 159 E C -1.843 174.756 176.600 -0.002 0.000 0.882 159 E CA -0.801 55.606 56.400 0.011 0.000 0.769 159 E CB 2.131 31.839 29.700 0.015 0.000 1.185 159 E HN 0.330 nan 8.360 nan 0.000 0.415 160 L N 4.307 125.577 121.223 0.078 0.000 2.287 160 L HA 0.428 4.769 4.340 0.001 0.000 0.287 160 L C -0.842 176.167 176.870 0.231 0.000 1.022 160 L CA -0.146 54.764 54.840 0.117 0.000 0.814 160 L CB 1.448 43.660 42.059 0.254 0.000 1.217 160 L HN 0.598 nan 8.230 nan 0.000 0.420 161 E N 4.099 124.326 120.200 0.044 0.000 2.165 161 E HA 0.180 4.530 4.350 0.001 0.000 0.266 161 E C -0.957 175.456 176.600 -0.311 0.000 0.889 161 E CA -0.742 55.640 56.400 -0.031 0.000 0.756 161 E CB 1.061 30.750 29.700 -0.018 0.000 1.131 161 E HN 0.627 nan 8.360 nan 0.000 0.411 162 N N 5.615 123.912 118.700 -0.672 0.000 2.406 162 N HA 0.006 4.747 4.740 0.001 0.000 0.265 162 N C 0.885 176.189 175.510 -0.344 0.000 1.203 162 N CA 0.199 52.736 53.050 -0.856 0.000 0.945 162 N CB 0.507 38.294 38.487 -1.167 0.000 1.165 162 N HN 0.695 nan 8.380 nan 0.000 0.485 163 L N 2.421 123.496 121.223 -0.246 0.000 2.353 163 L HA -0.138 4.203 4.340 0.001 0.000 0.220 163 L C 1.768 178.577 176.870 -0.101 0.000 1.133 163 L CA 0.907 55.668 54.840 -0.133 0.000 0.798 163 L CB -0.252 41.748 42.059 -0.099 0.000 0.922 163 L HN 0.506 nan 8.230 nan 0.000 0.445 164 T N -1.736 112.745 114.554 -0.122 0.000 2.812 164 T HA -0.119 4.232 4.350 0.001 0.000 0.264 164 T C 1.709 176.387 174.700 -0.036 0.000 1.042 164 T CA 1.838 63.897 62.100 -0.067 0.000 1.140 164 T CB -0.154 68.677 68.868 -0.063 0.000 0.870 164 T HN 0.484 nan 8.240 nan 0.000 0.445 165 T N -1.380 113.151 114.554 -0.038 0.000 3.085 165 T HA 0.174 4.525 4.350 0.001 0.000 0.264 165 T C 0.695 175.410 174.700 0.025 0.000 1.019 165 T CA -0.189 61.922 62.100 0.018 0.000 0.910 165 T CB 0.125 69.039 68.868 0.077 0.000 1.059 165 T HN 0.041 nan 8.240 nan 0.000 0.542 166 Q N 0.409 120.202 119.800 -0.011 0.000 2.393 166 Q HA -0.201 4.140 4.340 0.001 0.000 0.235 166 Q C -0.005 176.025 176.000 0.050 0.000 0.823 166 Q CA 1.158 56.962 55.803 0.003 0.000 1.284 166 Q CB -1.659 27.084 28.738 0.009 0.000 1.669 166 Q HN 0.913 nan 8.270 nan 0.000 0.597 167 E N 0.289 120.549 120.200 0.101 0.000 2.313 167 E HA 0.262 4.613 4.350 0.001 0.000 0.276 167 E C -0.552 176.234 176.600 0.310 0.000 1.031 167 E CA 0.136 56.667 56.400 0.219 0.000 0.857 167 E CB 0.799 30.707 29.700 0.347 0.000 1.040 167 E HN -0.008 nan 8.360 nan 0.000 0.408 168 T N 3.740 118.448 114.554 0.257 0.000 2.929 168 T HA 0.499 4.850 4.350 0.001 0.000 0.284 168 T C -0.652 174.203 174.700 0.259 0.000 1.014 168 T CA -0.520 61.730 62.100 0.249 0.000 1.051 168 T CB 0.980 69.924 68.868 0.126 0.000 1.028 168 T HN 0.438 nan 8.240 nan 0.000 0.485 169 R N 1.441 122.092 120.500 0.251 0.000 2.548 169 R HA 0.253 4.594 4.340 0.001 0.000 0.280 169 R C -1.209 175.154 176.300 0.105 0.000 1.061 169 R CA -0.588 55.585 56.100 0.123 0.000 0.915 169 R CB 1.444 31.744 30.300 -0.001 0.000 1.210 169 R HN 0.665 nan 8.270 nan 0.000 0.442 170 E N 5.800 126.035 120.200 0.058 0.000 2.259 170 E HA 0.191 4.542 4.350 0.001 0.000 0.281 170 E C -0.582 176.046 176.600 0.048 0.000 1.037 170 E CA -0.415 56.014 56.400 0.049 0.000 0.854 170 E CB 0.705 30.427 29.700 0.036 0.000 1.051 170 E HN 0.324 nan 8.360 nan 0.000 0.409 171 I N 5.100 125.712 120.570 0.070 0.000 2.530 171 I HA 0.338 4.509 4.170 0.001 0.000 0.297 171 I C -0.060 176.108 176.117 0.086 0.000 1.011 171 I CA -0.924 60.442 61.300 0.110 0.000 1.107 171 I CB 1.346 39.479 38.000 0.221 0.000 1.285 171 I HN 0.587 nan 8.210 nan 0.000 0.436 172 L N 4.767 126.045 121.223 0.091 0.000 2.322 172 L HA 0.401 4.741 4.340 0.001 0.000 0.281 172 L C -0.226 176.649 176.870 0.008 0.000 1.014 172 L CA -0.530 54.301 54.840 -0.015 0.000 0.815 172 L CB 1.625 43.690 42.059 0.010 0.000 1.247 172 L HN 0.552 nan 8.230 nan 0.000 0.421 173 H N 4.066 122.965 119.070 -0.285 0.000 2.638 173 H HA 0.323 4.880 4.556 0.002 0.000 0.303 173 H C -1.420 173.678 175.328 -0.384 0.000 1.034 173 H CA -0.583 55.332 56.048 -0.222 0.000 1.225 173 H CB 0.920 30.528 29.762 -0.256 0.000 1.394 173 H HN 0.339 nan 8.280 nan 0.000 0.477 174 F N 4.187 124.033 119.950 -0.174 0.000 2.371 174 F HA 0.163 4.691 4.527 0.001 0.000 0.363 174 F C 0.540 176.383 175.800 0.072 0.000 1.122 174 F CA -0.417 57.606 58.000 0.038 0.000 1.129 174 F CB 0.565 39.505 39.000 -0.100 0.000 1.173 174 F HN 0.545 nan 8.300 nan 0.000 0.489 175 H N 3.847 122.978 119.070 0.102 0.000 2.638 175 H HA 0.204 4.761 4.556 0.001 0.000 0.303 175 H C -1.305 173.984 175.328 -0.065 0.000 1.034 175 H CA -0.926 55.071 56.048 -0.085 0.000 1.225 175 H CB 0.677 30.338 29.762 -0.169 0.000 1.394 175 H HN 0.628 nan 8.280 nan 0.000 0.477 176 Y N 4.841 124.990 120.300 -0.251 0.000 2.404 176 Y HA 0.059 4.610 4.550 0.001 0.000 0.344 176 Y C 0.836 176.630 175.900 -0.178 0.000 0.995 176 Y CA -0.013 57.754 58.100 -0.555 0.000 1.201 176 Y CB 0.988 38.908 38.460 -0.899 0.000 1.151 176 Y HN 0.701 nan 8.280 nan 0.000 0.517 177 T N -1.339 112.886 114.554 -0.549 0.000 3.044 177 T HA 0.044 4.395 4.350 0.001 0.000 0.260 177 T C 0.675 175.200 174.700 -0.292 0.000 1.019 177 T CA 0.474 62.336 62.100 -0.397 0.000 0.921 177 T CB -0.299 68.297 68.868 -0.453 0.000 1.053 177 T HN 0.622 nan 8.240 nan 0.000 0.533 178 T N -1.908 112.351 114.554 -0.490 0.000 3.308 178 T HA 0.342 4.692 4.350 0.001 0.000 0.270 178 T C -0.687 174.037 174.700 0.041 0.000 0.992 178 T CA -0.828 61.139 62.100 -0.221 0.000 0.931 178 T CB -0.821 67.931 68.868 -0.194 0.000 1.142 178 T HN 0.453 nan 8.240 nan 0.000 0.525 179 W N 4.427 125.782 121.300 0.091 0.000 2.332 179 W HA 0.422 5.083 4.660 0.002 0.000 0.306 179 W C -2.033 174.507 176.519 0.034 0.000 1.149 179 W CA -2.257 55.211 57.345 0.205 0.000 1.271 179 W CB 0.973 30.582 29.460 0.250 0.000 1.243 179 W HN 0.142 nan 8.180 nan 0.000 0.459 180 P HA -0.175 nan 4.420 nan 0.000 0.267 180 P C 0.318 177.713 177.300 0.158 0.000 1.195 180 P CA 0.603 63.737 63.100 0.057 0.000 0.773 180 P CB 1.200 32.837 31.700 -0.105 0.000 0.837 181 D N 0.195 120.609 120.400 0.023 0.000 2.117 181 D HA -0.013 4.628 4.640 0.001 0.000 0.198 181 D C 0.342 176.386 176.300 -0.428 0.000 0.982 181 D CA 1.457 55.330 54.000 -0.212 0.000 0.828 181 D CB -0.136 40.503 40.800 -0.269 0.000 0.967 181 D HN 0.321 nan 8.370 nan 0.000 0.464 182 F N -1.419 118.583 119.950 0.086 0.000 2.563 182 F HA 0.541 5.068 4.527 0.001 0.000 0.316 182 F C 1.238 177.059 175.800 0.036 0.000 1.076 182 F CA -0.159 57.881 58.000 0.068 0.000 0.921 182 F CB 2.175 41.195 39.000 0.033 0.000 1.209 182 F HN 0.111 nan 8.300 nan 0.000 0.462 183 G N 0.530 109.464 108.800 0.223 0.000 2.503 183 G HA2 0.062 4.023 3.960 0.001 0.000 0.235 183 G HA3 0.062 4.023 3.960 0.001 0.000 0.235 183 G C -1.620 173.239 174.900 -0.068 0.000 1.179 183 G CA -0.234 44.898 45.100 0.054 0.000 0.944 183 G HN 1.145 nan 8.290 nan 0.000 0.580 184 V N 0.981 120.648 119.914 -0.411 0.000 3.242 184 V HA 0.696 4.816 4.120 0.001 0.000 0.298 184 V C -2.385 173.088 176.094 -1.036 0.000 1.352 184 V CA -0.932 60.741 62.300 -1.045 0.000 1.052 184 V CB 2.159 33.595 31.823 -0.645 0.000 1.101 184 V HN 0.791 nan 8.190 nan 0.000 0.446 185 P HA 0.148 nan 4.420 nan 0.000 0.264 185 P C 0.002 177.127 177.300 -0.292 0.000 1.183 185 P CA 0.319 62.980 63.100 -0.731 0.000 0.763 185 P CB 0.536 31.857 31.700 -0.632 0.000 0.807 186 E N 0.602 120.712 120.200 -0.150 0.000 2.160 186 E HA -0.100 4.251 4.350 0.001 0.000 0.195 186 E C 0.612 177.237 176.600 0.041 0.000 0.991 186 E CA 1.288 57.661 56.400 -0.045 0.000 0.810 186 E CB -0.179 29.500 29.700 -0.036 0.000 0.742 186 E HN 0.533 nan 8.360 nan 0.000 0.466 187 S N -1.647 114.101 115.700 0.080 0.000 2.540 187 S HA 0.390 4.861 4.470 0.001 0.000 0.275 187 S C -2.274 172.454 174.600 0.213 0.000 1.123 187 S CA -1.349 56.918 58.200 0.112 0.000 0.907 187 S CB 2.402 65.630 63.200 0.047 0.000 1.081 187 S HN -0.211 nan 8.310 nan 0.000 0.476 188 P HA -0.003 nan 4.420 nan 0.000 0.219 188 P C 1.661 179.063 177.300 0.171 0.000 1.150 188 P CA 1.456 64.600 63.100 0.074 0.000 0.814 188 P CB -0.316 31.225 31.700 -0.264 0.000 0.787 189 A N 1.166 124.038 122.820 0.087 0.000 1.923 189 A HA -0.293 4.027 4.320 0.001 0.000 0.222 189 A C 2.458 180.074 177.584 0.053 0.000 1.258 189 A CA 3.113 55.186 52.037 0.060 0.000 0.670 189 A CB -1.721 17.283 19.000 0.007 0.000 0.834 189 A HN 0.341 nan 8.150 nan 0.000 0.470 190 S N -1.706 114.004 115.700 0.016 0.000 2.387 190 S HA -0.023 4.448 4.470 0.001 0.000 0.226 190 S C 1.665 176.431 174.600 0.277 0.000 1.026 190 S CA 1.130 59.231 58.200 -0.164 0.000 0.972 190 S CB -0.529 62.494 63.200 -0.296 0.000 0.814 190 S HN 0.613 nan 8.310 nan 0.000 0.477 191 F N 2.720 122.817 119.950 0.244 0.000 2.075 191 F HA -0.053 4.475 4.527 0.001 0.000 0.297 191 F C 1.883 177.816 175.800 0.221 0.000 1.113 191 F CA 1.241 59.381 58.000 0.233 0.000 1.218 191 F CB -0.428 38.739 39.000 0.280 0.000 0.984 191 F HN 0.057 nan 8.300 nan 0.000 0.472 192 L N 0.215 121.631 121.223 0.323 0.000 2.012 192 L HA -0.306 4.035 4.340 0.001 0.000 0.210 192 L C 2.236 179.176 176.870 0.117 0.000 1.073 192 L CA 1.905 56.815 54.840 0.118 0.000 0.748 192 L CB -1.006 41.213 42.059 0.265 0.000 0.891 192 L HN 0.206 nan 8.230 nan 0.000 0.431 193 N N -0.349 118.504 118.700 0.256 0.000 2.137 193 N HA -0.258 4.483 4.740 0.001 0.000 0.190 193 N C 1.618 177.278 175.510 0.250 0.000 1.017 193 N CA 1.295 54.527 53.050 0.303 0.000 0.859 193 N CB -0.222 38.430 38.487 0.275 0.000 1.002 193 N HN 0.262 nan 8.380 nan 0.000 0.428 194 F N 0.836 120.839 119.950 0.089 0.000 2.146 194 F HA -0.010 4.518 4.527 0.001 0.000 0.298 194 F C 1.981 177.633 175.800 -0.246 0.000 1.096 194 F CA 0.867 58.771 58.000 -0.161 0.000 1.275 194 F CB -0.446 38.558 39.000 0.007 0.000 1.008 194 F HN 0.068 nan 8.300 nan 0.000 0.480 195 L N -0.683 120.300 121.223 -0.400 0.000 2.017 195 L HA -0.245 4.096 4.340 0.001 0.000 0.208 195 L C 2.369 178.877 176.870 -0.603 0.000 1.073 195 L CA 1.947 56.410 54.840 -0.628 0.000 0.745 195 L CB -0.781 40.749 42.059 -0.880 0.000 0.894 195 L HN 0.129 nan 8.230 nan 0.000 0.432 196 F N 0.578 120.408 119.950 -0.200 0.000 2.186 196 F HA -0.174 4.354 4.527 0.001 0.000 0.299 196 F C 2.598 178.291 175.800 -0.178 0.000 1.090 196 F CA 1.015 58.938 58.000 -0.129 0.000 1.307 196 F CB -0.580 38.390 39.000 -0.051 0.000 1.019 196 F HN 0.010 nan 8.300 nan 0.000 0.489 197 K N 0.298 120.640 120.400 -0.097 0.000 2.057 197 K HA -0.100 4.221 4.320 0.001 0.000 0.207 197 K C 2.248 178.589 176.600 -0.433 0.000 1.049 197 K CA 1.183 57.385 56.287 -0.142 0.000 0.931 197 K CB -0.974 31.439 32.500 -0.145 0.000 0.714 197 K HN 0.176 nan 8.250 nan 0.000 0.440 198 V N 1.321 120.748 119.914 -0.813 0.000 2.343 198 V HA -0.240 3.881 4.120 0.001 0.000 0.247 198 V C 2.518 178.262 176.094 -0.583 0.000 1.051 198 V CA 1.654 63.244 62.300 -1.183 0.000 1.036 198 V CB -0.484 30.813 31.823 -0.877 0.000 0.654 198 V HN 0.296 nan 8.190 nan 0.000 0.451 199 R N -0.077 120.229 120.500 -0.324 0.000 2.080 199 R HA -0.179 4.161 4.340 0.001 0.000 0.236 199 R C 2.381 178.644 176.300 -0.061 0.000 1.137 199 R CA 1.879 57.896 56.100 -0.138 0.000 0.943 199 R CB -0.368 29.918 30.300 -0.024 0.000 0.846 199 R HN 0.629 nan 8.270 nan 0.000 0.431 200 E N 0.283 120.470 120.200 -0.021 0.000 2.171 200 E HA -0.196 4.154 4.350 0.001 0.000 0.197 200 E C 1.942 178.563 176.600 0.035 0.000 0.997 200 E CA 1.627 58.046 56.400 0.032 0.000 0.810 200 E CB -0.112 29.624 29.700 0.061 0.000 0.738 200 E HN 0.388 nan 8.360 nan 0.000 0.467 201 S N -0.543 115.164 115.700 0.012 0.000 2.447 201 S HA -0.025 4.446 4.470 0.001 0.000 0.233 201 S C 1.795 176.435 174.600 0.067 0.000 1.006 201 S CA 0.809 59.061 58.200 0.086 0.000 0.957 201 S CB -0.009 63.313 63.200 0.203 0.000 0.773 201 S HN 0.441 nan 8.310 nan 0.000 0.507 202 G N 0.832 109.652 108.800 0.034 0.000 2.176 202 G HA2 -0.343 3.617 3.960 0.001 0.000 0.253 202 G HA3 -0.343 3.617 3.960 0.001 0.000 0.253 202 G C 1.048 175.993 174.900 0.075 0.000 0.979 202 G CA 0.818 45.970 45.100 0.087 0.000 0.641 202 G HN 1.265 nan 8.290 nan 0.000 0.530 203 S N -0.462 115.216 115.700 -0.038 0.000 2.447 203 S HA 0.207 4.678 4.470 0.001 0.000 0.233 203 S C 1.980 176.550 174.600 -0.051 0.000 1.006 203 S CA 1.200 59.338 58.200 -0.104 0.000 0.957 203 S CB -0.041 63.140 63.200 -0.033 0.000 0.773 203 S HN 0.475 nan 8.310 nan 0.000 0.507 204 L N 1.311 122.506 121.223 -0.048 0.000 2.607 204 L HA 0.269 4.610 4.340 0.001 0.000 0.228 204 L C 0.177 177.017 176.870 -0.050 0.000 1.123 204 L CA -0.156 54.644 54.840 -0.065 0.000 0.890 204 L CB 0.153 42.160 42.059 -0.086 0.000 1.103 204 L HN 0.210 nan 8.230 nan 0.000 0.468 205 S N 0.700 116.415 115.700 0.026 0.000 2.584 205 S HA 0.169 4.640 4.470 0.001 0.000 0.273 205 S C -1.287 173.317 174.600 0.006 0.000 1.311 205 S CA -1.061 57.148 58.200 0.016 0.000 1.034 205 S CB 1.049 64.271 63.200 0.038 0.000 0.939 205 S HN 0.063 nan 8.310 nan 0.000 0.513 206 P HA -0.203 nan 4.420 nan 0.000 0.219 206 P C 0.905 178.137 177.300 -0.114 0.000 1.144 206 P CA 1.054 64.107 63.100 -0.078 0.000 0.806 206 P CB 0.016 31.669 31.700 -0.078 0.000 0.771 207 E N -0.031 120.053 120.200 -0.192 0.000 2.526 207 E HA -0.107 4.244 4.350 0.001 0.000 0.198 207 E C -0.278 176.002 176.600 -0.533 0.000 1.091 207 E CA 0.323 56.511 56.400 -0.352 0.000 0.880 207 E CB -0.666 28.779 29.700 -0.426 0.000 0.873 207 E HN 0.447 nan 8.360 nan 0.000 0.527 208 H N -1.446 117.586 119.070 -0.062 0.000 2.949 208 H HA 0.552 5.109 4.556 0.001 0.000 0.356 208 H C 0.357 175.637 175.328 -0.080 0.000 1.212 208 H CA -0.592 55.415 56.048 -0.068 0.000 1.136 208 H CB 1.453 31.182 29.762 -0.056 0.000 1.869 208 H HN 0.121 nan 8.280 nan 0.000 0.556 209 G N 0.200 109.038 108.800 0.063 0.000 2.611 209 G HA2 0.290 4.251 3.960 0.001 0.000 0.273 209 G HA3 0.290 4.251 3.960 0.001 0.000 0.273 209 G C -2.378 172.503 174.900 -0.031 0.000 1.305 209 G CA -1.099 43.991 45.100 -0.017 0.000 1.010 209 G HN 0.340 nan 8.290 nan 0.000 0.509 210 P HA 0.184 nan 4.420 nan 0.000 0.271 210 P C 0.105 177.370 177.300 -0.058 0.000 1.216 210 P CA -0.466 62.586 63.100 -0.080 0.000 0.776 210 P CB 1.219 32.873 31.700 -0.077 0.000 0.881 211 V N 4.657 124.548 119.914 -0.039 0.000 2.740 211 V HA 0.047 4.168 4.120 0.001 0.000 0.303 211 V C -0.230 175.872 176.094 0.014 0.000 1.054 211 V CA -0.023 62.277 62.300 0.000 0.000 1.106 211 V CB 0.681 32.531 31.823 0.043 0.000 0.957 211 V HN 0.162 nan 8.190 nan 0.000 0.486 212 V N 8.009 127.913 119.914 -0.017 0.000 2.334 212 V HA 0.287 4.408 4.120 0.001 0.000 0.267 212 V C 0.104 176.224 176.094 0.044 0.000 1.040 212 V CA -0.217 62.061 62.300 -0.037 0.000 0.866 212 V CB 1.148 32.852 31.823 -0.200 0.000 1.019 212 V HN 0.712 nan 8.190 nan 0.000 0.468 213 V N 5.710 125.651 119.914 0.045 0.000 2.617 213 V HA 0.697 4.818 4.120 0.001 0.000 0.298 213 V C -0.252 175.893 176.094 0.085 0.000 1.048 213 V CA -0.444 61.851 62.300 -0.009 0.000 0.964 213 V CB 1.523 33.331 31.823 -0.026 0.000 1.004 213 V HN 1.163 nan 8.190 nan 0.000 0.466 214 H N 1.301 120.342 119.070 -0.047 0.000 3.024 214 H HA 0.698 5.255 4.556 0.002 0.000 0.324 214 H C -0.658 174.642 175.328 -0.046 0.000 1.347 214 H CA -0.401 55.627 56.048 -0.033 0.000 1.182 214 H CB 0.894 30.651 29.762 -0.008 0.000 1.889 214 H HN 0.648 nan 8.280 nan 0.000 0.528 215 C N 0.327 119.675 119.300 0.080 0.000 3.590 215 C HA 0.617 5.078 4.460 0.001 0.000 0.095 215 C C 1.818 176.922 174.990 0.190 0.000 2.497 215 C CA 0.403 59.424 59.018 0.006 0.000 1.680 215 C CB 0.830 28.510 27.740 -0.100 0.000 2.950 215 C HN 0.821 nan 8.230 nan 0.000 0.418 216 S N 0.074 115.848 115.700 0.124 0.000 2.541 216 S HA 0.291 4.761 4.470 0.001 0.000 0.219 216 S C 1.881 176.621 174.600 0.232 0.000 1.025 216 S CA 1.042 59.350 58.200 0.180 0.000 0.917 216 S CB -0.708 62.624 63.200 0.220 0.000 0.859 216 S HN 0.792 nan 8.310 nan 0.000 0.584 217 A N 0.222 123.229 122.820 0.310 0.000 1.929 217 A HA 0.418 4.739 4.320 0.001 0.000 0.216 217 A C 1.585 179.252 177.584 0.140 0.000 1.176 217 A CA 1.250 53.486 52.037 0.333 0.000 0.628 217 A CB -1.218 17.887 19.000 0.176 0.000 0.816 217 A HN 1.536 nan 8.150 nan 0.000 0.444 218 G N -0.679 108.172 108.800 0.085 0.000 2.303 218 G HA2 -0.188 3.773 3.960 0.001 0.000 0.260 218 G HA3 -0.188 3.773 3.960 0.001 0.000 0.260 218 G C 0.452 175.363 174.900 0.019 0.000 1.106 218 G CA 0.678 45.812 45.100 0.056 0.000 0.900 218 G HN 1.466 nan 8.290 nan 0.000 0.495 219 I N -5.416 115.150 120.570 -0.007 0.000 4.886 219 I HA 0.346 4.517 4.170 0.001 0.000 0.312 219 I C 1.875 177.968 176.117 -0.039 0.000 1.161 219 I CA 0.755 62.047 61.300 -0.014 0.000 1.393 219 I CB -0.518 37.479 38.000 -0.005 0.000 1.647 219 I HN 0.156 nan 8.210 nan 0.000 0.496 220 G N 2.067 110.818 108.800 -0.081 0.000 2.556 220 G HA2 -0.081 3.880 3.960 0.001 0.000 0.215 220 G HA3 -0.081 3.880 3.960 0.001 0.000 0.215 220 G C 1.654 176.441 174.900 -0.188 0.000 1.258 220 G CA 0.964 45.985 45.100 -0.131 0.000 0.811 220 G HN 0.262 nan 8.290 nan 0.000 0.557 221 R N 0.636 120.938 120.500 -0.329 0.000 2.073 221 R HA -0.008 4.333 4.340 0.001 0.000 0.229 221 R C 3.126 179.363 176.300 -0.105 0.000 1.120 221 R CA 1.435 57.291 56.100 -0.408 0.000 0.967 221 R CB -0.319 29.502 30.300 -0.798 0.000 0.862 221 R HN 0.503 nan 8.270 nan 0.000 0.436 222 S N 0.155 115.803 115.700 -0.086 0.000 2.382 222 S HA -0.093 4.378 4.470 0.001 0.000 0.228 222 S C 2.199 176.832 174.600 0.055 0.000 1.027 222 S CA 1.080 59.279 58.200 -0.001 0.000 0.991 222 S CB -0.706 62.479 63.200 -0.026 0.000 0.823 222 S HN 0.456 nan 8.310 nan 0.000 0.469 223 G N 1.580 110.388 108.800 0.013 0.000 2.418 223 G HA2 -0.142 3.819 3.960 0.001 0.000 0.217 223 G HA3 -0.142 3.819 3.960 0.001 0.000 0.217 223 G C 1.462 176.389 174.900 0.046 0.000 1.158 223 G CA 1.398 46.506 45.100 0.014 0.000 0.771 223 G HN 0.545 nan 8.290 nan 0.000 0.545 224 T N 0.727 115.330 114.554 0.082 0.000 2.746 224 T HA -0.111 4.240 4.350 0.001 0.000 0.267 224 T C 1.894 176.748 174.700 0.257 0.000 1.039 224 T CA 1.064 63.234 62.100 0.117 0.000 1.142 224 T CB -0.276 68.645 68.868 0.088 0.000 0.866 224 T HN 0.240 nan 8.240 nan 0.000 0.444 225 F N 1.749 121.865 119.950 0.277 0.000 2.046 225 F HA -0.217 4.311 4.527 0.002 0.000 0.297 225 F C 2.524 178.345 175.800 0.035 0.000 1.123 225 F CA 1.102 59.308 58.000 0.343 0.000 1.199 225 F CB -0.834 38.259 39.000 0.155 0.000 0.972 225 F HN 0.174 nan 8.300 nan 0.000 0.474 226 C N 0.239 119.521 119.300 -0.031 0.000 2.413 226 C HA -0.167 4.294 4.460 0.001 0.000 0.276 226 C C 2.640 177.442 174.990 -0.313 0.000 1.248 226 C CA 0.893 59.610 59.018 -0.502 0.000 1.742 226 C CB -1.636 25.637 27.740 -0.778 0.000 2.017 226 C HN 0.664 nan 8.230 nan 0.000 0.481 227 L N 2.015 123.154 121.223 -0.140 0.000 1.994 227 L HA -0.016 4.324 4.340 0.001 0.000 0.208 227 L C 2.658 179.481 176.870 -0.079 0.000 1.071 227 L CA 2.371 57.168 54.840 -0.072 0.000 0.745 227 L CB -1.085 40.965 42.059 -0.014 0.000 0.892 227 L HN 0.259 nan 8.230 nan 0.000 0.431 228 A N -0.651 122.127 122.820 -0.071 0.000 1.873 228 A HA -0.319 4.001 4.320 0.001 0.000 0.218 228 A C 2.091 179.587 177.584 -0.146 0.000 1.193 228 A CA 2.116 54.102 52.037 -0.085 0.000 0.629 228 A CB -1.203 17.806 19.000 0.016 0.000 0.826 228 A HN 0.610 nan 8.150 nan 0.000 0.447 229 D N -0.963 119.291 120.400 -0.244 0.000 2.108 229 D HA -0.139 4.502 4.640 0.001 0.000 0.190 229 D C 2.024 178.278 176.300 -0.078 0.000 0.995 229 D CA 2.338 56.191 54.000 -0.245 0.000 0.834 229 D CB -0.529 40.093 40.800 -0.296 0.000 0.967 229 D HN 0.351 nan 8.370 nan 0.000 0.446 230 T N -0.581 113.975 114.554 0.004 0.000 2.665 230 T HA -0.204 4.147 4.350 0.001 0.000 0.268 230 T C 2.315 177.013 174.700 -0.003 0.000 1.035 230 T CA 1.457 63.587 62.100 0.050 0.000 1.151 230 T CB -0.859 68.062 68.868 0.088 0.000 0.862 230 T HN 0.289 nan 8.240 nan 0.000 0.438 231 C N 0.948 120.230 119.300 -0.031 0.000 2.413 231 C HA 0.001 4.462 4.460 0.001 0.000 0.276 231 C C 2.730 177.694 174.990 -0.043 0.000 1.248 231 C CA 0.483 59.475 59.018 -0.043 0.000 1.742 231 C CB -1.440 26.256 27.740 -0.073 0.000 2.017 231 C HN 0.530 nan 8.230 nan 0.000 0.481 232 L N -0.194 121.000 121.223 -0.047 0.000 2.093 232 L HA -0.134 4.207 4.340 0.001 0.000 0.208 232 L C 2.504 179.357 176.870 -0.028 0.000 1.085 232 L CA 0.878 55.701 54.840 -0.029 0.000 0.755 232 L CB -0.655 41.399 42.059 -0.009 0.000 0.904 232 L HN 0.317 nan 8.230 nan 0.000 0.435 233 L N -0.233 120.972 121.223 -0.029 0.000 2.027 233 L HA -0.173 4.168 4.340 0.001 0.000 0.206 233 L C 2.324 179.177 176.870 -0.028 0.000 1.074 233 L CA 1.641 56.464 54.840 -0.028 0.000 0.745 233 L CB -0.292 41.753 42.059 -0.023 0.000 0.898 233 L HN 0.082 nan 8.230 nan 0.000 0.433 234 L N -1.426 119.785 121.223 -0.020 0.000 1.994 234 L HA -0.252 4.089 4.340 0.001 0.000 0.208 234 L C 2.616 179.471 176.870 -0.025 0.000 1.071 234 L CA 1.849 56.679 54.840 -0.017 0.000 0.745 234 L CB -0.600 41.455 42.059 -0.008 0.000 0.892 234 L HN 0.365 nan 8.230 nan 0.000 0.431 235 M N -0.218 119.364 119.600 -0.030 0.000 2.260 235 M HA -0.276 4.205 4.480 0.001 0.000 0.261 235 M C 1.623 177.897 176.300 -0.044 0.000 1.066 235 M CA 1.878 57.157 55.300 -0.035 0.000 1.082 235 M CB -0.115 32.461 32.600 -0.039 0.000 1.388 235 M HN 0.211 nan 8.290 nan 0.000 0.419 236 D N 0.445 120.815 120.400 -0.049 0.000 2.146 236 D HA -0.123 4.517 4.640 0.001 0.000 0.209 236 D C 1.671 177.939 176.300 -0.053 0.000 0.973 236 D CA 1.613 55.574 54.000 -0.065 0.000 0.860 236 D CB -0.113 40.643 40.800 -0.073 0.000 1.015 236 D HN 0.544 nan 8.370 nan 0.000 0.465 237 K N -0.112 120.263 120.400 -0.042 0.000 2.574 237 K HA 0.009 4.329 4.320 0.001 0.000 0.193 237 K C 1.605 178.188 176.600 -0.029 0.000 1.035 237 K CA 0.827 57.093 56.287 -0.035 0.000 0.982 237 K CB 0.180 32.662 32.500 -0.030 0.000 0.795 237 K HN 0.030 nan 8.250 nan 0.000 0.491 238 R N 0.052 120.535 120.500 -0.029 0.000 2.287 238 R HA 0.181 4.522 4.340 0.001 0.000 0.197 238 R C 0.056 176.340 176.300 -0.027 0.000 0.900 238 R CA -0.355 55.731 56.100 -0.023 0.000 1.052 238 R CB 0.463 30.752 30.300 -0.018 0.000 1.117 238 R HN -0.056 nan 8.270 nan 0.000 0.568 239 K N 1.615 121.993 120.400 -0.036 0.000 3.088 239 K HA -0.187 4.134 4.320 0.001 0.000 0.273 239 K C -0.926 175.656 176.600 -0.031 0.000 1.111 239 K CA 1.115 57.378 56.287 -0.040 0.000 0.803 239 K CB -1.281 31.195 32.500 -0.041 0.000 1.226 239 K HN 0.278 nan 8.250 nan 0.000 0.485 240 D N -0.649 119.736 120.400 -0.026 0.000 2.400 240 D HA 0.293 4.934 4.640 0.001 0.000 0.272 240 D C -1.827 174.462 176.300 -0.019 0.000 1.220 240 D CA -2.117 51.872 54.000 -0.019 0.000 0.897 240 D CB 1.174 41.966 40.800 -0.014 0.000 1.134 240 D HN -0.156 nan 8.370 nan 0.000 0.507 241 P HA -0.157 nan 4.420 nan 0.000 0.216 241 P C 1.279 178.570 177.300 -0.016 0.000 1.150 241 P CA 1.005 64.091 63.100 -0.023 0.000 0.843 241 P CB 0.324 32.011 31.700 -0.022 0.000 0.787 242 S N -0.162 115.533 115.700 -0.008 0.000 2.374 242 S HA -0.179 4.292 4.470 0.001 0.000 0.227 242 S C 1.952 176.553 174.600 0.001 0.000 1.037 242 S CA 1.923 60.122 58.200 -0.000 0.000 1.024 242 S CB -1.246 61.955 63.200 0.002 0.000 0.861 242 S HN 0.361 nan 8.310 nan 0.000 0.456 243 S N 0.380 116.079 115.700 -0.002 0.000 2.562 243 S HA 0.138 4.609 4.470 0.001 0.000 0.221 243 S C 0.495 175.095 174.600 -0.000 0.000 0.975 243 S CA -0.204 57.997 58.200 0.002 0.000 0.918 243 S CB -0.297 62.904 63.200 0.001 0.000 0.772 243 S HN 0.186 nan 8.310 nan 0.000 0.531 244 V N 3.372 123.280 119.914 -0.010 0.000 2.372 244 V HA 0.287 4.408 4.120 0.001 0.000 0.261 244 V C -0.365 175.713 176.094 -0.027 0.000 1.055 244 V CA -0.427 61.861 62.300 -0.019 0.000 0.930 244 V CB 0.554 32.358 31.823 -0.033 0.000 1.031 244 V HN 0.299 nan 8.190 nan 0.000 0.479 245 D N 4.406 124.800 120.400 -0.010 0.000 2.373 245 D HA 0.326 4.967 4.640 0.001 0.000 0.227 245 D C 0.852 177.141 176.300 -0.017 0.000 1.091 245 D CA -0.429 53.569 54.000 -0.005 0.000 0.840 245 D CB 1.414 42.233 40.800 0.032 0.000 1.060 245 D HN 0.307 nan 8.370 nan 0.000 0.502 246 I N 3.746 124.258 120.570 -0.096 0.000 2.151 246 I HA -0.298 3.873 4.170 0.001 0.000 0.243 246 I C 2.221 178.365 176.117 0.046 0.000 1.080 246 I CA 1.452 62.686 61.300 -0.110 0.000 1.339 246 I CB -0.166 37.587 38.000 -0.412 0.000 1.039 246 I HN 0.422 nan 8.210 nan 0.000 0.409 247 K N 0.381 120.857 120.400 0.127 0.000 2.032 247 K HA -0.200 4.121 4.320 0.001 0.000 0.209 247 K C 2.100 178.778 176.600 0.131 0.000 1.048 247 K CA 1.452 57.850 56.287 0.185 0.000 0.927 247 K CB -0.259 32.365 32.500 0.206 0.000 0.712 247 K HN 0.293 nan 8.250 nan 0.000 0.441 248 K N 0.574 121.033 120.400 0.097 0.000 2.097 248 K HA -0.070 4.251 4.320 0.001 0.000 0.205 248 K C 2.126 178.782 176.600 0.093 0.000 1.050 248 K CA 1.166 57.505 56.287 0.087 0.000 0.938 248 K CB -0.068 32.473 32.500 0.069 0.000 0.718 248 K HN -0.033 nan 8.250 nan 0.000 0.442 249 V N 1.859 121.820 119.914 0.077 0.000 2.407 249 V HA -0.228 3.893 4.120 0.001 0.000 0.248 249 V C 2.219 178.377 176.094 0.106 0.000 1.055 249 V CA 1.260 63.609 62.300 0.081 0.000 1.049 249 V CB -0.469 31.381 31.823 0.045 0.000 0.662 249 V HN 0.232 nan 8.190 nan 0.000 0.455 250 L N -0.075 121.213 121.223 0.108 0.000 1.994 250 L HA -0.119 4.222 4.340 0.001 0.000 0.208 250 L C 2.230 179.191 176.870 0.151 0.000 1.071 250 L CA 1.848 56.765 54.840 0.128 0.000 0.745 250 L CB -0.723 41.425 42.059 0.148 0.000 0.892 250 L HN 0.182 nan 8.230 nan 0.000 0.431 251 L N -0.402 120.907 121.223 0.144 0.000 2.079 251 L HA -0.232 4.109 4.340 0.001 0.000 0.210 251 L C 2.614 179.579 176.870 0.158 0.000 1.081 251 L CA 1.532 56.455 54.840 0.138 0.000 0.752 251 L CB -0.537 41.589 42.059 0.112 0.000 0.896 251 L HN 0.387 nan 8.230 nan 0.000 0.433 252 E N 0.293 120.595 120.200 0.170 0.000 2.118 252 E HA -0.240 4.111 4.350 0.001 0.000 0.195 252 E C 2.158 178.976 176.600 0.363 0.000 0.992 252 E CA 1.649 58.184 56.400 0.224 0.000 0.804 252 E CB -0.128 29.696 29.700 0.207 0.000 0.741 252 E HN 0.373 nan 8.360 nan 0.000 0.458 253 M N -0.257 119.540 119.600 0.328 0.000 2.254 253 M HA -0.023 4.458 4.480 0.001 0.000 0.265 253 M C 1.846 178.412 176.300 0.444 0.000 1.066 253 M CA 0.881 56.435 55.300 0.424 0.000 1.123 253 M CB -0.069 32.661 32.600 0.217 0.000 1.388 253 M HN -0.024 nan 8.290 nan 0.000 0.425 254 R N 1.072 121.750 120.500 0.296 0.000 2.293 254 R HA -0.070 4.271 4.340 0.001 0.000 0.219 254 R C 1.538 178.060 176.300 0.370 0.000 1.091 254 R CA 0.872 57.143 56.100 0.285 0.000 1.004 254 R CB -0.632 29.792 30.300 0.207 0.000 0.865 254 R HN 0.507 nan 8.270 nan 0.000 0.469 255 K N -0.438 120.098 120.400 0.226 0.000 2.365 255 K HA -0.012 4.309 4.320 0.001 0.000 0.199 255 K C 1.145 177.788 176.600 0.072 0.000 1.045 255 K CA 0.887 57.243 56.287 0.116 0.000 0.962 255 K CB 0.063 32.384 32.500 -0.300 0.000 0.759 255 K HN 0.148 nan 8.250 nan 0.000 0.469 256 F N -0.034 120.195 119.950 0.466 0.000 2.653 256 F HA 0.252 4.779 4.527 0.001 0.000 0.288 256 F C 0.779 176.711 175.800 0.220 0.000 1.121 256 F CA -0.402 57.779 58.000 0.302 0.000 1.384 256 F CB 0.583 39.677 39.000 0.157 0.000 1.115 256 F HN -0.212 nan 8.300 nan 0.000 0.599 257 R N 0.938 121.618 120.500 0.300 0.000 2.594 257 R HA 0.415 4.755 4.340 0.001 0.000 0.265 257 R C -0.882 175.343 176.300 -0.125 0.000 1.070 257 R CA -0.748 55.283 56.100 -0.116 0.000 0.909 257 R CB 1.588 31.866 30.300 -0.037 0.000 1.243 257 R HN 0.118 nan 8.270 nan 0.000 0.455 258 M N 1.463 120.822 119.600 -0.400 0.000 2.198 258 M HA 0.388 4.868 4.480 0.001 0.000 0.315 258 M C 0.979 177.257 176.300 -0.037 0.000 1.134 258 M CA 0.951 56.158 55.300 -0.155 0.000 1.171 258 M CB 0.552 33.029 32.600 -0.205 0.000 1.413 258 M HN 0.762 nan 8.290 nan 0.000 0.467 259 G N 1.911 110.725 108.800 0.023 0.000 2.439 259 G HA2 -0.220 3.741 3.960 0.001 0.000 0.305 259 G HA3 -0.220 3.741 3.960 0.001 0.000 0.305 259 G C -0.067 174.865 174.900 0.054 0.000 0.966 259 G CA 0.289 45.417 45.100 0.046 0.000 0.890 259 G HN 0.732 nan 8.290 nan 0.000 0.513 260 L N 0.159 121.421 121.223 0.065 0.000 2.499 260 L HA 0.276 4.617 4.340 0.001 0.000 0.273 260 L C 1.086 178.001 176.870 0.076 0.000 1.195 260 L CA -0.456 54.417 54.840 0.055 0.000 0.882 260 L CB 0.262 42.362 42.059 0.068 0.000 1.133 260 L HN 0.241 nan 8.230 nan 0.000 0.483 261 I N 2.775 123.364 120.570 0.032 0.000 8.311 261 I HA -0.223 3.948 4.170 0.001 0.000 0.126 261 I C 0.789 176.932 176.117 0.043 0.000 1.853 261 I CA 0.301 61.601 61.300 -0.000 0.000 2.041 261 I CB -0.544 37.456 38.000 0.001 0.000 3.804 261 I HN 0.888 nan 8.210 nan 0.000 0.170 262 Q N 2.842 122.636 119.800 -0.010 0.000 2.339 262 Q HA 0.105 4.445 4.340 0.001 0.000 0.205 262 Q C 1.064 177.126 176.000 0.102 0.000 0.925 262 Q CA 1.481 57.329 55.803 0.075 0.000 0.898 262 Q CB 0.844 29.586 28.738 0.007 0.000 1.013 262 Q HN 0.893 nan 8.270 nan 0.000 0.504 263 T N -3.993 110.455 114.554 -0.176 0.000 2.906 263 T HA 0.653 5.004 4.350 0.001 0.000 0.295 263 T C 0.727 175.009 174.700 -0.697 0.000 1.061 263 T CA -0.202 61.758 62.100 -0.233 0.000 1.000 263 T CB 1.926 70.761 68.868 -0.054 0.000 1.103 263 T HN -0.023 nan 8.240 nan 0.000 0.486 264 A N 1.060 123.557 122.820 -0.538 0.000 2.076 264 A HA -0.050 4.271 4.320 0.001 0.000 0.220 264 A C 1.861 179.223 177.584 -0.370 0.000 1.160 264 A CA 2.019 53.811 52.037 -0.409 0.000 0.653 264 A CB -1.105 17.946 19.000 0.086 0.000 0.801 264 A HN 0.960 nan 8.150 nan 0.000 0.455 265 D N -0.614 119.631 120.400 -0.259 0.000 2.097 265 D HA -0.152 4.489 4.640 0.001 0.000 0.197 265 D C 2.167 178.340 176.300 -0.212 0.000 0.984 265 D CA 1.559 55.425 54.000 -0.222 0.000 0.826 265 D CB -0.193 40.546 40.800 -0.102 0.000 0.973 265 D HN 0.576 nan 8.370 nan 0.000 0.460 266 Q N -0.619 119.082 119.800 -0.164 0.000 2.124 266 Q HA -0.122 4.219 4.340 0.001 0.000 0.202 266 Q C 2.164 178.115 176.000 -0.082 0.000 0.977 266 Q CA 0.723 56.491 55.803 -0.059 0.000 0.850 266 Q CB -0.130 28.583 28.738 -0.041 0.000 0.901 266 Q HN 0.272 nan 8.270 nan 0.000 0.429 267 L N 1.098 122.170 121.223 -0.251 0.000 2.012 267 L HA -0.230 4.111 4.340 0.001 0.000 0.210 267 L C 2.371 179.073 176.870 -0.281 0.000 1.073 267 L CA 1.854 56.584 54.840 -0.184 0.000 0.748 267 L CB -0.426 41.515 42.059 -0.197 0.000 0.891 267 L HN 0.073 nan 8.230 nan 0.000 0.431 268 R N -1.493 118.557 120.500 -0.751 0.000 2.091 268 R HA -0.256 4.085 4.340 0.001 0.000 0.238 268 R C 2.387 178.613 176.300 -0.122 0.000 1.136 268 R CA 2.032 57.560 56.100 -0.954 0.000 0.959 268 R CB -0.643 28.966 30.300 -1.153 0.000 0.856 268 R HN 0.436 nan 8.270 nan 0.000 0.437 269 F N 1.319 121.138 119.950 -0.218 0.000 2.126 269 F HA -0.192 4.336 4.527 0.001 0.000 0.299 269 F C 2.232 177.976 175.800 -0.093 0.000 1.096 269 F CA 1.983 59.898 58.000 -0.141 0.000 1.255 269 F CB -0.356 38.529 39.000 -0.192 0.000 0.997 269 F HN -0.010 nan 8.300 nan 0.000 0.479 270 S N -0.437 115.267 115.700 0.006 0.000 2.374 270 S HA -0.255 4.216 4.470 0.001 0.000 0.227 270 S C 1.787 176.350 174.600 -0.062 0.000 1.037 270 S CA 1.623 59.788 58.200 -0.058 0.000 1.024 270 S CB -0.856 62.383 63.200 0.065 0.000 0.861 270 S HN 0.468 nan 8.310 nan 0.000 0.456 271 Y N 1.706 121.967 120.300 -0.066 0.000 2.145 271 Y HA -0.076 4.475 4.550 0.001 0.000 0.286 271 Y C 2.222 177.965 175.900 -0.261 0.000 1.145 271 Y CA 0.788 58.889 58.100 0.001 0.000 1.148 271 Y CB -0.661 38.044 38.460 0.409 0.000 0.981 271 Y HN 0.152 nan 8.280 nan 0.000 0.507 272 L N -1.093 120.008 121.223 -0.204 0.000 1.989 272 L HA -0.317 4.024 4.340 0.001 0.000 0.211 272 L C 2.680 179.311 176.870 -0.398 0.000 1.071 272 L CA 1.373 55.966 54.840 -0.411 0.000 0.749 272 L CB -0.988 40.859 42.059 -0.354 0.000 0.890 272 L HN 0.255 nan 8.230 nan 0.000 0.431 273 A N -0.468 122.013 122.820 -0.566 0.000 1.883 273 A HA -0.189 4.132 4.320 0.001 0.000 0.217 273 A C 2.297 179.760 177.584 -0.202 0.000 1.186 273 A CA 2.111 53.883 52.037 -0.441 0.000 0.624 273 A CB -0.955 17.684 19.000 -0.602 0.000 0.822 273 A HN 0.228 nan 8.150 nan 0.000 0.444 274 V N 0.167 119.964 119.914 -0.195 0.000 2.295 274 V HA -0.285 3.836 4.120 0.001 0.000 0.246 274 V C 2.451 178.482 176.094 -0.104 0.000 1.049 274 V CA 2.123 64.346 62.300 -0.128 0.000 1.024 274 V CB -0.726 31.001 31.823 -0.160 0.000 0.648 274 V HN 0.579 nan 8.190 nan 0.000 0.447 275 I N -0.290 120.191 120.570 -0.149 0.000 2.163 275 I HA -0.252 3.919 4.170 0.001 0.000 0.243 275 I C 2.617 178.683 176.117 -0.085 0.000 1.085 275 I CA 1.588 62.810 61.300 -0.129 0.000 1.347 275 I CB -0.383 37.493 38.000 -0.207 0.000 1.044 275 I HN 0.287 nan 8.210 nan 0.000 0.408 276 E N 1.001 121.142 120.200 -0.099 0.000 2.077 276 E HA -0.151 4.199 4.350 0.001 0.000 0.193 276 E C 2.216 178.844 176.600 0.047 0.000 0.989 276 E CA 1.406 57.782 56.400 -0.040 0.000 0.800 276 E CB -0.648 29.015 29.700 -0.061 0.000 0.746 276 E HN 0.485 nan 8.360 nan 0.000 0.452 277 G N 0.078 108.930 108.800 0.086 0.000 2.443 277 G HA2 -0.196 3.764 3.960 0.001 0.000 0.219 277 G HA3 -0.196 3.764 3.960 0.001 0.000 0.219 277 G C 1.598 176.613 174.900 0.190 0.000 1.131 277 G CA 0.814 46.060 45.100 0.243 0.000 0.775 277 G HN 0.387 nan 8.290 nan 0.000 0.547 278 A N 0.758 123.621 122.820 0.071 0.000 2.019 278 A HA 0.050 4.371 4.320 0.001 0.000 0.219 278 A C 1.778 179.380 177.584 0.030 0.000 1.164 278 A CA 0.948 53.000 52.037 0.024 0.000 0.644 278 A CB -0.089 18.903 19.000 -0.013 0.000 0.805 278 A HN 0.206 nan 8.150 nan 0.000 0.449 279 K N -0.819 119.615 120.400 0.057 0.000 3.322 279 K HA 0.273 4.593 4.320 0.001 0.000 0.291 279 K C -0.274 176.412 176.600 0.143 0.000 1.131 279 K CA 0.170 56.493 56.287 0.061 0.000 1.185 279 K CB -0.709 31.814 32.500 0.039 0.000 1.338 279 K HN 0.601 nan 8.250 nan 0.000 0.380 280 F N -1.005 118.908 119.950 -0.062 0.000 1.841 280 F HA 0.106 4.633 4.527 0.001 0.000 0.238 280 F C -0.519 175.221 175.800 -0.100 0.000 1.275 280 F CA -0.577 57.355 58.000 -0.112 0.000 1.217 280 F CB -0.084 38.792 39.000 -0.207 0.000 2.077 280 F HN -0.068 nan 8.300 nan 0.000 0.108 281 I N 3.656 123.738 120.570 -0.814 0.000 2.848 281 I HA 0.333 4.504 4.170 0.001 0.000 0.274 281 I C -0.389 175.549 176.117 -0.298 0.000 1.049 281 I CA 0.933 61.769 61.300 -0.773 0.000 2.038 281 I CB -1.079 36.680 38.000 -0.402 0.000 1.403 281 I HN 0.587 nan 8.210 nan 0.000 0.847 282 M N 0.000 119.452 119.600 -0.246 0.000 2.572 282 M HA 0.000 4.481 4.480 0.001 0.000 0.227 282 M CA 0.000 55.221 55.300 -0.132 0.000 0.988 282 M CB 0.000 32.551 32.600 -0.081 0.000 1.302 282 M HN 0.000 nan 8.290 nan 0.000 0.411