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 1lhp_1_A DATA FIRST_RESID 4 DATA SEQUENCE ECRVLSIQSH VVRGYVGNRA ATFPLQVLGF EVDAVNSVQF SNHTGYSHWK DATA SEQUENCE GQVLNSDELQ ELYDGLKLNH VNQYDYVLTG YTRDKSFLAM VVDIVQELKQ DATA SEQUENCE QNPRLVYVCD PVMGDQRNGE GAMYVPDDLL PVYREKVVPV ADIITPNQFE DATA SEQUENCE AELLTGRKIH SQEEALEVMD MLHSMGPDTV VITSSNLLSP RGSDYLMALG DATA SEQUENCE SQRTRXXXGS VVTQRIRMEM HKVDAVFVGT GDLFAAMLLA WTHKHPNNLK DATA SEQUENCE VACEKTVSAM HHVLQRTIKC AKAKSGEGVK PSPAQLELRM VQSKKDIESP DATA SEQUENCE EIVVQATVL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.540 176.600 -0.100 0.000 1.382 4 E CA 0.000 56.338 56.400 -0.103 0.000 0.976 4 E CB 0.000 29.660 29.700 -0.068 0.000 0.812 5 C N 3.018 122.217 119.300 -0.169 0.000 2.319 5 C HA 0.624 5.083 4.460 -0.001 0.000 0.323 5 C C -0.119 174.910 174.990 0.065 0.000 1.277 5 C CA -0.554 58.416 59.018 -0.079 0.000 1.517 5 C CB 0.691 28.254 27.740 -0.294 0.000 2.206 5 C HN 0.718 nan 8.230 nan 0.000 0.486 6 R N 2.576 123.168 120.500 0.153 0.000 2.338 6 R HA 0.729 5.068 4.340 -0.001 0.000 0.317 6 R C -1.346 175.191 176.300 0.394 0.000 0.968 6 R CA -0.217 56.009 56.100 0.210 0.000 0.849 6 R CB 0.979 31.318 30.300 0.065 0.000 1.128 6 R HN 0.623 nan 8.270 nan 0.000 0.448 7 V N 5.779 125.907 119.914 0.358 0.000 2.459 7 V HA 0.347 4.466 4.120 -0.001 0.000 0.295 7 V C -0.716 175.506 176.094 0.213 0.000 1.029 7 V CA -0.951 61.525 62.300 0.293 0.000 0.874 7 V CB 1.590 33.480 31.823 0.111 0.000 0.985 7 V HN 0.592 nan 8.190 nan 0.000 0.438 8 L N 4.507 125.723 121.223 -0.011 0.000 2.276 8 L HA 0.648 4.987 4.340 -0.001 0.000 0.286 8 L C 0.052 176.864 176.870 -0.096 0.000 1.024 8 L CA 0.506 55.182 54.840 -0.273 0.000 0.826 8 L CB 1.399 42.937 42.059 -0.868 0.000 1.211 8 L HN 0.674 nan 8.230 nan 0.000 0.422 9 S N 6.206 121.896 115.700 -0.016 0.000 2.456 9 S HA 0.679 5.148 4.470 -0.001 0.000 0.316 9 S C -0.512 174.120 174.600 0.053 0.000 1.089 9 S CA -0.588 57.632 58.200 0.034 0.000 1.101 9 S CB 0.385 63.617 63.200 0.054 0.000 0.995 9 S HN 0.543 nan 8.310 nan 0.000 0.468 10 I N 5.258 125.876 120.570 0.080 0.000 2.428 10 I HA 0.423 4.592 4.170 -0.001 0.000 0.279 10 I C -0.063 176.162 176.117 0.180 0.000 1.040 10 I CA -0.268 61.112 61.300 0.134 0.000 1.171 10 I CB 0.940 39.016 38.000 0.127 0.000 1.312 10 I HN 0.613 nan 8.210 nan 0.000 0.470 11 Q N 2.740 122.634 119.800 0.158 0.000 2.707 11 Q HA 0.402 4.742 4.340 -0.001 0.000 0.307 11 Q C -0.568 175.504 176.000 0.120 0.000 0.934 11 Q CA -1.012 54.875 55.803 0.140 0.000 0.753 11 Q CB 2.129 30.945 28.738 0.130 0.000 1.478 11 Q HN 0.630 nan 8.270 nan 0.000 0.458 12 S N -0.344 115.410 115.700 0.089 0.000 2.584 12 S HA 0.208 4.677 4.470 -0.001 0.000 0.270 12 S C -0.621 174.058 174.600 0.132 0.000 1.346 12 S CA -0.125 58.123 58.200 0.081 0.000 1.018 12 S CB 0.508 63.707 63.200 -0.001 0.000 0.899 12 S HN 0.644 nan 8.310 nan 0.000 0.542 13 H N 0.152 119.255 119.070 0.054 0.000 2.609 13 H HA 0.602 5.157 4.556 -0.001 0.000 0.344 13 H C -0.765 174.590 175.328 0.044 0.000 1.040 13 H CA -0.678 55.396 56.048 0.042 0.000 1.216 13 H CB 1.415 31.202 29.762 0.042 0.000 1.529 13 H HN 0.751 nan 8.280 nan 0.000 0.519 14 V N 3.287 122.848 119.914 -0.588 0.000 2.628 14 V HA 0.359 4.479 4.120 -0.001 0.000 0.306 14 V C 0.699 176.420 176.094 -0.622 0.000 1.045 14 V CA -0.780 61.276 62.300 -0.406 0.000 0.905 14 V CB 1.125 32.809 31.823 -0.232 0.000 0.997 14 V HN 0.683 nan 8.190 nan 0.000 0.436 15 V N 2.130 121.857 119.914 -0.312 0.000 2.295 15 V HA -0.039 4.081 4.120 -0.001 0.000 0.246 15 V C 1.430 177.388 176.094 -0.227 0.000 1.049 15 V CA 2.214 64.399 62.300 -0.191 0.000 1.024 15 V CB -0.483 31.292 31.823 -0.080 0.000 0.648 15 V HN 1.012 nan 8.190 nan 0.000 0.447 16 R N -0.740 119.610 120.500 -0.248 0.000 2.589 16 R HA 0.545 4.885 4.340 -0.001 0.000 0.293 16 R C 0.098 176.215 176.300 -0.306 0.000 0.963 16 R CA 0.544 56.493 56.100 -0.252 0.000 0.905 16 R CB 1.569 31.746 30.300 -0.205 0.000 1.144 16 R HN 0.457 nan 8.270 nan 0.000 0.459 17 G N 1.774 110.347 108.800 -0.378 0.000 2.698 17 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.225 17 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.225 17 G C -1.730 172.736 174.900 -0.723 0.000 1.345 17 G CA -0.399 44.495 45.100 -0.343 0.000 0.871 17 G HN 0.535 nan 8.290 nan 0.000 0.540 18 Y N -1.288 119.072 120.300 0.100 0.000 2.327 18 Y HA 0.680 5.229 4.550 -0.001 0.000 0.325 18 Y C 0.385 176.330 175.900 0.075 0.000 0.999 18 Y CA -0.411 57.732 58.100 0.071 0.000 1.195 18 Y CB 2.072 40.572 38.460 0.066 0.000 1.132 18 Y HN 0.979 nan 8.280 nan 0.000 0.455 19 V N 2.126 122.109 119.914 0.116 0.000 3.225 19 V HA 0.799 4.919 4.120 -0.001 0.000 0.293 19 V C 0.278 176.399 176.094 0.045 0.000 1.405 19 V CA 0.121 62.456 62.300 0.059 0.000 1.038 19 V CB 1.587 33.404 31.823 -0.011 0.000 1.123 19 V HN 1.075 nan 8.190 nan 0.000 0.447 20 G N 4.430 113.257 108.800 0.045 0.000 2.611 20 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.301 20 G HA3 -0.406 3.553 3.960 -0.001 0.000 0.301 20 G C 0.829 175.789 174.900 0.100 0.000 1.233 20 G CA 1.263 46.404 45.100 0.068 0.000 0.993 20 G HN 1.193 nan 8.290 nan 0.000 0.553 21 N N 0.285 119.055 118.700 0.116 0.000 2.364 21 N HA -0.075 4.664 4.740 -0.001 0.000 0.183 21 N C 2.399 178.008 175.510 0.164 0.000 1.022 21 N CA 0.815 53.949 53.050 0.140 0.000 0.883 21 N CB -0.096 38.489 38.487 0.162 0.000 0.965 21 N HN 0.311 nan 8.380 nan 0.000 0.438 22 R N 0.424 121.011 120.500 0.145 0.000 2.115 22 R HA 0.033 4.373 4.340 -0.001 0.000 0.226 22 R C 1.858 178.343 176.300 0.310 0.000 1.100 22 R CA 0.792 56.992 56.100 0.166 0.000 0.980 22 R CB -0.343 29.938 30.300 -0.031 0.000 0.875 22 R HN 0.216 nan 8.270 nan 0.000 0.445 23 A N 0.240 123.208 122.820 0.247 0.000 2.072 23 A HA 0.171 4.490 4.320 -0.001 0.000 0.216 23 A C 2.043 179.728 177.584 0.167 0.000 1.156 23 A CA 1.170 53.352 52.037 0.241 0.000 0.701 23 A CB -0.012 19.096 19.000 0.179 0.000 0.816 23 A HN 0.292 nan 8.150 nan 0.000 0.458 24 A N -1.399 121.504 122.820 0.139 0.000 2.014 24 A HA 0.162 4.482 4.320 -0.001 0.000 0.210 24 A C 2.144 179.770 177.584 0.070 0.000 1.188 24 A CA 1.575 53.659 52.037 0.079 0.000 0.731 24 A CB -0.628 18.406 19.000 0.057 0.000 0.858 24 A HN 0.328 nan 8.150 nan 0.000 0.464 25 T N -0.289 114.343 114.554 0.130 0.000 2.639 25 T HA -0.100 4.249 4.350 -0.001 0.000 0.261 25 T C 1.651 176.438 174.700 0.145 0.000 1.053 25 T CA 1.609 63.786 62.100 0.129 0.000 1.158 25 T CB -0.488 68.478 68.868 0.163 0.000 0.863 25 T HN 0.406 nan 8.240 nan 0.000 0.413 26 F N 3.329 123.324 119.950 0.075 0.000 2.063 26 F HA -0.093 4.434 4.527 -0.001 0.000 0.298 26 F C -1.057 174.756 175.800 0.021 0.000 1.109 26 F CA 1.117 59.152 58.000 0.059 0.000 1.212 26 F CB -1.408 37.637 39.000 0.076 0.000 0.973 26 F HN 0.163 nan 8.300 nan 0.000 0.480 27 P HA -0.189 nan 4.420 nan 0.000 0.215 27 P C 2.176 179.333 177.300 -0.239 0.000 1.157 27 P CA 1.884 64.858 63.100 -0.209 0.000 0.868 27 P CB -0.138 31.524 31.700 -0.063 0.000 0.788 28 L N -1.084 120.029 121.223 -0.183 0.000 2.083 28 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 28 L C 2.620 179.458 176.870 -0.054 0.000 1.083 28 L CA 1.551 56.274 54.840 -0.195 0.000 0.752 28 L CB -0.820 41.104 42.059 -0.225 0.000 0.899 28 L HN 0.038 nan 8.230 nan 0.000 0.433 29 Q N -0.527 119.221 119.800 -0.086 0.000 2.046 29 Q HA -0.180 4.160 4.340 -0.001 0.000 0.200 29 Q C 2.330 178.249 176.000 -0.136 0.000 0.975 29 Q CA 1.887 57.652 55.803 -0.063 0.000 0.836 29 Q CB -0.270 28.450 28.738 -0.029 0.000 0.896 29 Q HN 0.576 nan 8.270 nan 0.000 0.428 30 V N -1.531 118.197 119.914 -0.310 0.000 2.759 30 V HA -0.129 3.991 4.120 -0.001 0.000 0.256 30 V C 1.693 177.690 176.094 -0.162 0.000 1.080 30 V CA 1.369 63.495 62.300 -0.291 0.000 1.101 30 V CB -0.542 30.987 31.823 -0.491 0.000 0.698 30 V HN 0.270 nan 8.190 nan 0.000 0.477 31 L N 1.139 122.284 121.223 -0.129 0.000 2.599 31 L HA 0.428 4.768 4.340 -0.001 0.000 0.230 31 L C 1.876 178.736 176.870 -0.017 0.000 1.141 31 L CA 0.770 55.566 54.840 -0.072 0.000 0.877 31 L CB -0.392 41.593 42.059 -0.123 0.000 1.009 31 L HN 0.659 nan 8.230 nan 0.000 0.447 32 G N -0.714 108.063 108.800 -0.038 0.000 2.159 32 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.227 32 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.227 32 G C 0.018 174.771 174.900 -0.244 0.000 0.986 32 G CA -0.551 44.463 45.100 -0.143 0.000 0.651 32 G HN 0.135 nan 8.290 nan 0.000 0.523 33 F N 0.837 120.695 119.950 -0.153 0.000 2.385 33 F HA 0.635 5.161 4.527 -0.001 0.000 0.336 33 F C 0.677 176.429 175.800 -0.079 0.000 1.100 33 F CA -1.123 56.793 58.000 -0.140 0.000 1.116 33 F CB 1.432 40.315 39.000 -0.195 0.000 1.166 33 F HN 0.041 nan 8.300 nan 0.000 0.511 34 E N 2.038 122.297 120.200 0.098 0.000 2.152 34 E HA 0.412 4.762 4.350 -0.001 0.000 0.285 34 E C -1.433 175.250 176.600 0.139 0.000 1.043 34 E CA -0.202 56.248 56.400 0.083 0.000 0.839 34 E CB 0.657 30.383 29.700 0.044 0.000 1.069 34 E HN 0.353 nan 8.360 nan 0.000 0.399 35 V N 5.206 125.192 119.914 0.121 0.000 2.384 35 V HA 0.296 4.416 4.120 -0.001 0.000 0.287 35 V C -0.610 175.563 176.094 0.132 0.000 1.020 35 V CA -0.915 61.460 62.300 0.125 0.000 0.850 35 V CB 1.603 33.478 31.823 0.087 0.000 0.987 35 V HN 0.643 nan 8.190 nan 0.000 0.436 36 D N 4.065 124.569 120.400 0.173 0.000 2.233 36 D HA 0.655 5.294 4.640 -0.001 0.000 0.240 36 D C -0.029 176.335 176.300 0.106 0.000 1.074 36 D CA 0.094 54.195 54.000 0.169 0.000 0.838 36 D CB 1.977 42.957 40.800 0.300 0.000 1.124 36 D HN 0.721 nan 8.370 nan 0.000 0.475 37 A N 2.423 125.295 122.820 0.087 0.000 2.291 37 A HA 0.528 4.847 4.320 -0.001 0.000 0.311 37 A C -0.506 177.118 177.584 0.066 0.000 1.224 37 A CA -0.673 51.408 52.037 0.074 0.000 0.821 37 A CB 0.836 19.883 19.000 0.079 0.000 1.172 37 A HN 0.359 nan 8.150 nan 0.000 0.494 38 V N 4.052 124.009 119.914 0.072 0.000 2.370 38 V HA 0.214 4.333 4.120 -0.001 0.000 0.279 38 V C -0.380 175.782 176.094 0.114 0.000 1.029 38 V CA -0.847 61.505 62.300 0.087 0.000 0.870 38 V CB 1.198 33.076 31.823 0.092 0.000 0.984 38 V HN 0.831 nan 8.190 nan 0.000 0.451 39 N N 3.106 121.866 118.700 0.100 0.000 2.420 39 N HA 0.121 4.860 4.740 -0.001 0.000 0.249 39 N C 1.248 176.839 175.510 0.135 0.000 1.033 39 N CA 0.013 53.132 53.050 0.116 0.000 0.944 39 N CB 1.775 40.306 38.487 0.072 0.000 1.113 39 N HN 0.782 nan 8.380 nan 0.000 0.502 40 S N 0.706 116.485 115.700 0.132 0.000 2.474 40 S HA -0.007 4.462 4.470 -0.001 0.000 0.235 40 S C 0.915 175.500 174.600 -0.024 0.000 0.997 40 S CA 0.496 58.715 58.200 0.031 0.000 0.949 40 S CB -0.273 62.808 63.200 -0.198 0.000 0.766 40 S HN 0.426 nan 8.310 nan 0.000 0.517 41 V N -2.587 117.373 119.914 0.075 0.000 3.258 41 V HA 0.662 4.781 4.120 -0.001 0.000 0.299 41 V C -1.745 174.465 176.094 0.194 0.000 1.376 41 V CA -1.115 61.273 62.300 0.146 0.000 1.063 41 V CB 1.811 33.803 31.823 0.281 0.000 1.103 41 V HN 0.234 nan 8.190 nan 0.000 0.451 42 Q N 0.950 120.842 119.800 0.153 0.000 2.294 42 Q HA 0.685 5.025 4.340 -0.001 0.000 0.264 42 Q C -2.430 173.569 176.000 -0.003 0.000 0.992 42 Q CA -0.358 55.535 55.803 0.149 0.000 0.747 42 Q CB 1.703 30.497 28.738 0.093 0.000 1.262 42 Q HN 0.746 nan 8.270 nan 0.000 0.452 43 F N 0.371 120.322 119.950 0.001 0.000 2.579 43 F HA 0.323 4.849 4.527 -0.001 0.000 0.324 43 F C 1.481 177.242 175.800 -0.064 0.000 1.058 43 F CA -0.244 57.745 58.000 -0.018 0.000 0.944 43 F CB 2.108 41.082 39.000 -0.044 0.000 1.245 43 F HN 0.701 nan 8.300 nan 0.000 0.477 44 S N 0.752 116.530 115.700 0.131 0.000 2.382 44 S HA -0.062 4.407 4.470 -0.001 0.000 0.228 44 S C 0.091 174.623 174.600 -0.114 0.000 1.027 44 S CA 1.424 59.620 58.200 -0.006 0.000 0.991 44 S CB -0.841 62.357 63.200 -0.004 0.000 0.823 44 S HN 0.816 nan 8.310 nan 0.000 0.469 45 N N -0.763 117.879 118.700 -0.096 0.000 3.261 45 N HA 0.364 5.103 4.740 -0.001 0.000 0.248 45 N C -0.948 174.452 175.510 -0.185 0.000 1.498 45 N CA -0.765 52.101 53.050 -0.307 0.000 0.884 45 N CB 0.221 38.229 38.487 -0.798 0.000 1.428 45 N HN 0.374 nan 8.380 nan 0.000 0.517 46 H N -2.522 116.475 119.070 -0.122 0.000 2.581 46 H HA 0.364 4.920 4.556 -0.001 0.000 0.369 46 H C 0.924 176.153 175.328 -0.165 0.000 1.351 46 H CA 0.227 56.179 56.048 -0.160 0.000 1.434 46 H CB 0.129 29.844 29.762 -0.079 0.000 1.558 46 H HN 0.760 nan 8.280 nan 0.000 0.608 47 T N -2.883 111.561 114.554 -0.183 0.000 3.215 47 T HA 0.111 4.460 4.350 -0.001 0.000 0.254 47 T C 1.697 176.427 174.700 0.050 0.000 1.149 47 T CA 0.159 61.962 62.100 -0.495 0.000 1.042 47 T CB -0.802 67.483 68.868 -0.971 0.000 0.966 47 T HN 0.767 nan 8.240 nan 0.000 0.534 48 G N -0.528 108.548 108.800 0.460 0.000 2.777 48 G HA2 0.216 4.175 3.960 -0.001 0.000 0.211 48 G HA3 0.216 4.175 3.960 -0.001 0.000 0.211 48 G C 0.029 175.044 174.900 0.192 0.000 1.149 48 G CA -0.370 44.900 45.100 0.283 0.000 0.785 48 G HN 0.551 nan 8.290 nan 0.000 0.536 49 Y N 0.123 120.520 120.300 0.162 0.000 2.340 49 Y HA 0.288 4.837 4.550 -0.001 0.000 0.327 49 Y C 1.957 177.966 175.900 0.182 0.000 1.321 49 Y CA -0.357 57.814 58.100 0.118 0.000 1.433 49 Y CB 1.321 39.822 38.460 0.068 0.000 1.373 49 Y HN -0.037 nan 8.280 nan 0.000 0.538 50 S N -0.989 114.851 115.700 0.232 0.000 2.428 50 S HA -0.035 4.434 4.470 -0.001 0.000 0.230 50 S C -0.117 174.253 174.600 -0.383 0.000 1.014 50 S CA 0.698 58.860 58.200 -0.063 0.000 0.957 50 S CB -0.232 62.881 63.200 -0.144 0.000 0.784 50 S HN 0.476 nan 8.310 nan 0.000 0.499 51 H N -1.301 117.830 119.070 0.102 0.000 2.928 51 H HA 0.483 5.039 4.556 -0.001 0.000 0.371 51 H C -1.195 174.221 175.328 0.147 0.000 1.186 51 H CA -0.913 55.085 56.048 -0.083 0.000 1.134 51 H CB 1.721 31.443 29.762 -0.067 0.000 1.824 51 H HN 0.383 nan 8.280 nan 0.000 0.554 52 W N 0.448 121.849 121.300 0.169 0.000 3.419 52 W HA 0.643 5.303 4.660 0.000 0.000 0.298 52 W C -2.113 174.527 176.519 0.201 0.000 1.260 52 W CA -0.916 56.514 57.345 0.142 0.000 1.199 52 W CB 0.977 30.505 29.460 0.114 0.000 1.349 52 W HN 0.321 nan 8.180 nan 0.000 0.557 53 K N 1.952 122.609 120.400 0.429 0.000 2.502 53 K HA 0.832 5.151 4.320 -0.001 0.000 0.257 53 K C -0.305 176.254 176.600 -0.068 0.000 0.938 53 K CA -0.806 55.598 56.287 0.195 0.000 0.819 53 K CB 2.677 35.198 32.500 0.036 0.000 1.333 53 K HN 1.052 nan 8.250 nan 0.000 0.434 54 G N 0.707 109.204 108.800 -0.506 0.000 2.317 54 G HA2 0.204 4.164 3.960 -0.001 0.000 0.293 54 G HA3 0.204 4.164 3.960 -0.001 0.000 0.293 54 G C -2.018 172.327 174.900 -0.925 0.000 1.287 54 G CA -0.621 43.865 45.100 -1.023 0.000 0.850 54 G HN 0.251 nan 8.290 nan 0.000 0.515 55 Q N -0.916 118.427 119.800 -0.761 0.000 2.423 55 Q HA 0.714 5.053 4.340 -0.001 0.000 0.278 55 Q C -0.693 175.219 176.000 -0.148 0.000 1.097 55 Q CA -0.721 54.883 55.803 -0.331 0.000 0.809 55 Q CB 2.462 31.098 28.738 -0.170 0.000 1.391 55 Q HN 0.563 nan 8.270 nan 0.000 0.428 56 V N 1.522 121.438 119.914 0.004 0.000 2.732 56 V HA 0.456 4.576 4.120 -0.001 0.000 0.310 56 V C -0.372 175.751 176.094 0.048 0.000 1.053 56 V CA -0.896 61.451 62.300 0.077 0.000 0.957 56 V CB 1.881 33.770 31.823 0.111 0.000 1.018 56 V HN 0.623 nan 8.190 nan 0.000 0.452 57 L N 4.143 125.395 121.223 0.048 0.000 2.289 57 L HA 0.525 4.865 4.340 -0.001 0.000 0.285 57 L C 0.057 177.033 176.870 0.177 0.000 1.049 57 L CA 0.054 54.963 54.840 0.115 0.000 0.804 57 L CB 1.263 43.427 42.059 0.174 0.000 1.195 57 L HN 0.901 nan 8.230 nan 0.000 0.428 58 N N 1.198 120.009 118.700 0.185 0.000 2.458 58 N HA 0.247 4.986 4.740 -0.001 0.000 0.271 58 N C 0.798 176.467 175.510 0.264 0.000 1.210 58 N CA -0.109 53.072 53.050 0.218 0.000 0.978 58 N CB 0.725 39.286 38.487 0.124 0.000 1.206 58 N HN 0.573 nan 8.380 nan 0.000 0.536 59 S N -0.891 114.941 115.700 0.221 0.000 2.402 59 S HA -0.227 4.243 4.470 -0.001 0.000 0.233 59 S C 0.888 175.486 174.600 -0.002 0.000 1.030 59 S CA 1.243 59.471 58.200 0.046 0.000 1.003 59 S CB -0.513 62.690 63.200 0.006 0.000 0.813 59 S HN 0.611 nan 8.310 nan 0.000 0.477 60 D N 1.628 122.050 120.400 0.036 0.000 2.144 60 D HA -0.029 4.610 4.640 -0.001 0.000 0.200 60 D C 2.052 178.370 176.300 0.031 0.000 0.978 60 D CA 1.209 55.223 54.000 0.023 0.000 0.833 60 D CB -0.338 40.479 40.800 0.029 0.000 0.961 60 D HN 0.639 nan 8.370 nan 0.000 0.470 61 E N 0.126 120.361 120.200 0.058 0.000 2.106 61 E HA -0.132 4.218 4.350 -0.001 0.000 0.192 61 E C 2.060 178.698 176.600 0.064 0.000 0.984 61 E CA 0.223 56.662 56.400 0.065 0.000 0.806 61 E CB -0.012 29.741 29.700 0.088 0.000 0.750 61 E HN 0.097 nan 8.360 nan 0.000 0.458 62 L N 1.178 122.435 121.223 0.055 0.000 2.046 62 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 62 L C 2.331 179.192 176.870 -0.014 0.000 1.077 62 L CA 1.806 56.641 54.840 -0.008 0.000 0.747 62 L CB -0.408 41.503 42.059 -0.246 0.000 0.896 62 L HN -0.006 nan 8.230 nan 0.000 0.432 63 Q N 0.164 119.951 119.800 -0.022 0.000 2.084 63 Q HA -0.224 4.116 4.340 -0.001 0.000 0.202 63 Q C 2.088 178.129 176.000 0.067 0.000 0.978 63 Q CA 2.156 57.975 55.803 0.027 0.000 0.844 63 Q CB -0.233 28.508 28.738 0.004 0.000 0.898 63 Q HN 0.683 nan 8.270 nan 0.000 0.426 64 E N -0.286 119.937 120.200 0.039 0.000 2.058 64 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 64 E C 2.058 178.674 176.600 0.027 0.000 0.997 64 E CA 1.360 57.776 56.400 0.026 0.000 0.801 64 E CB -0.215 29.497 29.700 0.021 0.000 0.746 64 E HN 0.366 nan 8.360 nan 0.000 0.450 65 L N 0.046 121.297 121.223 0.047 0.000 2.012 65 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 65 L C 2.598 179.507 176.870 0.065 0.000 1.073 65 L CA 1.382 56.253 54.840 0.051 0.000 0.748 65 L CB -0.538 41.561 42.059 0.067 0.000 0.891 65 L HN 0.217 nan 8.230 nan 0.000 0.431 66 Y N 1.221 121.506 120.300 -0.025 0.000 2.181 66 Y HA -0.289 4.260 4.550 -0.001 0.000 0.288 66 Y C 2.247 178.137 175.900 -0.018 0.000 1.146 66 Y CA 1.732 59.817 58.100 -0.024 0.000 1.164 66 Y CB -0.365 38.063 38.460 -0.055 0.000 0.982 66 Y HN 0.230 nan 8.280 nan 0.000 0.515 67 D N -0.324 119.995 120.400 -0.135 0.000 2.149 67 D HA -0.153 4.486 4.640 -0.001 0.000 0.198 67 D C 2.393 178.570 176.300 -0.205 0.000 0.990 67 D CA 1.493 55.371 54.000 -0.203 0.000 0.839 67 D CB -0.902 39.857 40.800 -0.070 0.000 0.948 67 D HN 0.539 nan 8.370 nan 0.000 0.460 68 G N 0.526 109.249 108.800 -0.129 0.000 2.418 68 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.217 68 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.217 68 G C 1.735 176.550 174.900 -0.142 0.000 1.158 68 G CA 0.386 45.422 45.100 -0.107 0.000 0.771 68 G HN 0.271 nan 8.290 nan 0.000 0.545 69 L N 0.031 121.156 121.223 -0.164 0.000 2.056 69 L HA -0.002 4.337 4.340 -0.001 0.000 0.207 69 L C 2.789 179.513 176.870 -0.243 0.000 1.078 69 L CA 1.474 56.226 54.840 -0.148 0.000 0.749 69 L CB -0.354 41.668 42.059 -0.062 0.000 0.901 69 L HN 0.200 nan 8.230 nan 0.000 0.433 70 K N 0.858 121.012 120.400 -0.409 0.000 2.026 70 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 70 K C 2.179 178.558 176.600 -0.368 0.000 1.048 70 K CA 1.309 57.365 56.287 -0.385 0.000 0.929 70 K CB -0.112 32.103 32.500 -0.474 0.000 0.713 70 K HN 0.219 nan 8.250 nan 0.000 0.439 71 L N 1.189 122.217 121.223 -0.326 0.000 2.127 71 L HA -0.198 4.141 4.340 -0.001 0.000 0.211 71 L C 1.686 178.270 176.870 -0.477 0.000 1.089 71 L CA 1.018 55.650 54.840 -0.346 0.000 0.757 71 L CB -0.375 41.563 42.059 -0.202 0.000 0.899 71 L HN 0.270 nan 8.230 nan 0.000 0.434 72 N N -1.332 117.168 118.700 -0.334 0.000 2.398 72 N HA -0.049 4.691 4.740 -0.001 0.000 0.188 72 N C -0.137 175.282 175.510 -0.153 0.000 1.122 72 N CA 0.218 53.136 53.050 -0.219 0.000 0.866 72 N CB 0.070 38.498 38.487 -0.098 0.000 0.970 72 N HN 0.322 nan 8.380 nan 0.000 0.462 73 H N -1.181 117.850 119.070 -0.065 0.000 2.839 73 H HA -0.084 4.471 4.556 -0.001 0.000 0.298 73 H C 0.333 175.623 175.328 -0.063 0.000 1.224 73 H CA 0.807 56.820 56.048 -0.059 0.000 1.144 73 H CB -2.022 27.713 29.762 -0.045 0.000 1.372 73 H HN 0.135 nan 8.280 nan 0.000 0.408 74 V N -1.208 118.695 119.914 -0.018 0.000 2.915 74 V HA 0.176 4.295 4.120 -0.001 0.000 0.364 74 V C 1.017 177.063 176.094 -0.081 0.000 1.354 74 V CA -0.013 62.257 62.300 -0.050 0.000 1.213 74 V CB 0.713 32.508 31.823 -0.047 0.000 1.268 74 V HN 0.401 nan 8.190 nan 0.000 0.557 75 N N 0.395 119.077 118.700 -0.030 0.000 2.714 75 N HA 0.229 4.969 4.740 -0.001 0.000 0.298 75 N C -0.245 175.304 175.510 0.064 0.000 1.298 75 N CA -0.182 52.928 53.050 0.099 0.000 1.007 75 N CB 0.620 39.173 38.487 0.110 0.000 1.318 75 N HN 0.671 nan 8.380 nan 0.000 0.516 76 Q N 0.916 120.592 119.800 -0.207 0.000 2.347 76 Q HA 0.416 4.755 4.340 -0.001 0.000 0.262 76 Q C -1.382 174.376 176.000 -0.403 0.000 0.980 76 Q CA -0.336 55.369 55.803 -0.162 0.000 0.867 76 Q CB 1.192 29.852 28.738 -0.129 0.000 1.242 76 Q HN 0.352 nan 8.270 nan 0.000 0.453 77 Y N 0.032 120.363 120.300 0.052 0.000 2.570 77 Y HA 0.310 4.860 4.550 -0.001 0.000 0.345 77 Y C 0.484 176.408 175.900 0.040 0.000 1.014 77 Y CA -0.780 57.357 58.100 0.061 0.000 1.063 77 Y CB 1.934 40.438 38.460 0.073 0.000 1.272 77 Y HN 0.575 nan 8.280 nan 0.000 0.477 78 D N 0.136 120.678 120.400 0.236 0.000 2.388 78 D HA 0.054 4.694 4.640 -0.001 0.000 0.208 78 D C -0.787 175.464 176.300 -0.081 0.000 1.035 78 D CA 1.043 55.091 54.000 0.080 0.000 0.875 78 D CB 0.791 41.679 40.800 0.146 0.000 0.984 78 D HN 0.352 nan 8.370 nan 0.000 0.508 79 Y N -0.344 120.060 120.300 0.174 0.000 2.571 79 Y HA 0.408 4.958 4.550 -0.001 0.000 0.341 79 Y C -0.489 175.461 175.900 0.083 0.000 1.076 79 Y CA -0.955 57.222 58.100 0.128 0.000 1.029 79 Y CB 2.266 40.783 38.460 0.095 0.000 1.308 79 Y HN -0.414 nan 8.280 nan 0.000 0.461 80 V N 3.303 123.360 119.914 0.239 0.000 2.656 80 V HA 0.573 4.693 4.120 -0.001 0.000 0.307 80 V C -1.474 174.768 176.094 0.247 0.000 1.051 80 V CA -0.729 61.623 62.300 0.087 0.000 0.893 80 V CB 2.210 33.949 31.823 -0.141 0.000 0.999 80 V HN 0.526 nan 8.190 nan 0.000 0.426 81 L N 5.031 126.354 121.223 0.166 0.000 2.406 81 L HA 0.908 5.248 4.340 -0.001 0.000 0.272 81 L C -0.175 176.817 176.870 0.205 0.000 0.980 81 L CA 0.343 55.304 54.840 0.203 0.000 0.831 81 L CB 2.116 44.233 42.059 0.096 0.000 1.253 81 L HN 0.909 nan 8.230 nan 0.000 0.406 82 T N 1.041 115.767 114.554 0.288 0.000 2.883 82 T HA 0.983 5.333 4.350 -0.001 0.000 0.296 82 T C -0.224 174.604 174.700 0.213 0.000 1.117 82 T CA -0.066 62.188 62.100 0.257 0.000 1.006 82 T CB 1.857 70.918 68.868 0.323 0.000 1.191 82 T HN 0.851 nan 8.240 nan 0.000 0.508 83 G N -0.249 108.676 108.800 0.207 0.000 3.400 83 G HA2 0.398 4.358 3.960 -0.001 0.000 0.167 83 G HA3 0.398 4.358 3.960 -0.001 0.000 0.167 83 G C -1.199 173.828 174.900 0.211 0.000 1.196 83 G CA -0.835 44.376 45.100 0.185 0.000 1.174 83 G HN 0.849 nan 8.290 nan 0.000 0.681 84 Y N 2.146 122.494 120.300 0.080 0.000 2.810 84 Y HA 0.390 4.939 4.550 -0.001 0.000 0.332 84 Y C -0.279 175.653 175.900 0.053 0.000 1.243 84 Y CA 1.220 59.355 58.100 0.058 0.000 1.537 84 Y CB 0.499 38.955 38.460 -0.007 0.000 1.265 84 Y HN 0.330 nan 8.280 nan 0.000 0.572 85 T N 6.710 121.083 114.554 -0.302 0.000 3.172 85 T HA 0.259 4.609 4.350 -0.001 0.000 0.320 85 T C -0.172 174.335 174.700 -0.322 0.000 1.085 85 T CA -0.982 61.024 62.100 -0.157 0.000 1.052 85 T CB 1.252 70.123 68.868 0.005 0.000 1.107 85 T HN 0.718 nan 8.240 nan 0.000 0.458 86 R N 0.366 120.759 120.500 -0.178 0.000 2.509 86 R HA 0.432 4.771 4.340 -0.001 0.000 0.300 86 R C -0.458 175.808 176.300 -0.058 0.000 0.985 86 R CA -0.447 55.572 56.100 -0.135 0.000 1.092 86 R CB 0.313 30.580 30.300 -0.054 0.000 1.237 86 R HN 0.364 nan 8.270 nan 0.000 0.546 87 D N 1.582 121.958 120.400 -0.040 0.000 2.469 87 D HA 0.087 4.726 4.640 -0.001 0.000 0.251 87 D C 0.562 176.889 176.300 0.046 0.000 1.173 87 D CA -0.843 53.169 54.000 0.020 0.000 0.882 87 D CB 1.565 42.390 40.800 0.042 0.000 1.129 87 D HN 0.249 nan 8.370 nan 0.000 0.549 88 K N 1.587 121.995 120.400 0.013 0.000 2.209 88 K HA -0.123 4.196 4.320 -0.001 0.000 0.204 88 K C 1.454 178.056 176.600 0.004 0.000 1.048 88 K CA 0.968 57.244 56.287 -0.018 0.000 0.940 88 K CB 0.027 32.512 32.500 -0.026 0.000 0.729 88 K HN 0.171 nan 8.250 nan 0.000 0.451 89 S N 0.031 115.757 115.700 0.043 0.000 2.387 89 S HA -0.078 4.391 4.470 -0.001 0.000 0.226 89 S C 1.554 176.185 174.600 0.052 0.000 1.026 89 S CA 0.310 58.532 58.200 0.037 0.000 0.972 89 S CB -0.394 62.837 63.200 0.051 0.000 0.814 89 S HN 0.483 nan 8.310 nan 0.000 0.477 90 F N 1.575 121.502 119.950 -0.039 0.000 2.113 90 F HA 0.008 4.534 4.527 -0.001 0.000 0.297 90 F C 1.852 177.616 175.800 -0.061 0.000 1.103 90 F CA 1.255 59.233 58.000 -0.035 0.000 1.248 90 F CB -0.419 38.572 39.000 -0.015 0.000 0.999 90 F HN 0.257 nan 8.300 nan 0.000 0.475 91 L N 0.551 121.849 121.223 0.125 0.000 2.046 91 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 91 L C 2.436 179.244 176.870 -0.103 0.000 1.077 91 L CA 2.030 56.861 54.840 -0.015 0.000 0.747 91 L CB -1.283 40.698 42.059 -0.131 0.000 0.896 91 L HN 0.165 nan 8.230 nan 0.000 0.432 92 A N -1.255 121.507 122.820 -0.096 0.000 1.933 92 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 92 A C 2.283 179.786 177.584 -0.136 0.000 1.175 92 A CA 1.976 53.952 52.037 -0.101 0.000 0.628 92 A CB -0.632 18.325 19.000 -0.072 0.000 0.814 92 A HN 0.502 nan 8.150 nan 0.000 0.444 93 M N -0.118 119.374 119.600 -0.181 0.000 2.159 93 M HA -0.069 4.410 4.480 -0.001 0.000 0.263 93 M C 1.865 177.986 176.300 -0.299 0.000 1.063 93 M CA 1.599 56.752 55.300 -0.244 0.000 1.110 93 M CB -0.639 31.768 32.600 -0.322 0.000 1.374 93 M HN 0.112 nan 8.290 nan 0.000 0.411 94 V N -0.836 118.889 119.914 -0.315 0.000 2.332 94 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 94 V C 2.354 178.285 176.094 -0.272 0.000 1.055 94 V CA 1.729 63.849 62.300 -0.300 0.000 1.038 94 V CB -0.900 30.811 31.823 -0.186 0.000 0.651 94 V HN 0.384 nan 8.190 nan 0.000 0.450 95 V N 0.107 119.909 119.914 -0.186 0.000 2.295 95 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 95 V C 2.291 178.286 176.094 -0.165 0.000 1.049 95 V CA 2.195 64.410 62.300 -0.142 0.000 1.024 95 V CB -0.742 31.038 31.823 -0.072 0.000 0.648 95 V HN 0.535 nan 8.190 nan 0.000 0.447 96 D N 0.061 120.361 120.400 -0.167 0.000 2.123 96 D HA -0.142 4.497 4.640 -0.001 0.000 0.196 96 D C 2.046 178.212 176.300 -0.223 0.000 0.992 96 D CA 1.401 55.307 54.000 -0.157 0.000 0.833 96 D CB -0.219 40.497 40.800 -0.139 0.000 0.954 96 D HN 0.407 nan 8.370 nan 0.000 0.455 97 I N 0.222 120.584 120.570 -0.346 0.000 2.252 97 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 97 I C 2.372 178.256 176.117 -0.389 0.000 1.102 97 I CA 0.510 61.488 61.300 -0.538 0.000 1.385 97 I CB -0.064 37.493 38.000 -0.739 0.000 1.064 97 I HN -0.108 nan 8.210 nan 0.000 0.414 98 V N 0.590 120.296 119.914 -0.347 0.000 2.343 98 V HA -0.304 3.816 4.120 -0.001 0.000 0.247 98 V C 2.424 178.420 176.094 -0.162 0.000 1.051 98 V CA 1.829 63.946 62.300 -0.305 0.000 1.036 98 V CB -0.752 30.801 31.823 -0.450 0.000 0.654 98 V HN 0.484 nan 8.190 nan 0.000 0.451 99 Q N -0.301 119.423 119.800 -0.127 0.000 2.096 99 Q HA -0.287 4.053 4.340 -0.001 0.000 0.204 99 Q C 2.334 178.310 176.000 -0.040 0.000 0.982 99 Q CA 1.978 57.745 55.803 -0.060 0.000 0.850 99 Q CB -0.235 28.474 28.738 -0.048 0.000 0.901 99 Q HN 0.728 nan 8.270 nan 0.000 0.422 100 E N 0.817 120.985 120.200 -0.053 0.000 2.106 100 E HA -0.160 4.189 4.350 -0.001 0.000 0.192 100 E C 1.953 178.575 176.600 0.037 0.000 0.984 100 E CA 0.534 56.936 56.400 0.003 0.000 0.806 100 E CB 0.053 29.768 29.700 0.025 0.000 0.750 100 E HN 0.314 nan 8.360 nan 0.000 0.458 101 L N 0.450 121.680 121.223 0.012 0.000 2.141 101 L HA -0.121 4.218 4.340 -0.001 0.000 0.209 101 L C 2.441 179.339 176.870 0.046 0.000 1.094 101 L CA 0.987 55.866 54.840 0.065 0.000 0.763 101 L CB -0.198 41.891 42.059 0.049 0.000 0.908 101 L HN 0.021 nan 8.230 nan 0.000 0.437 102 K N -0.573 119.835 120.400 0.013 0.000 2.365 102 K HA -0.128 4.192 4.320 -0.001 0.000 0.199 102 K C 2.100 178.713 176.600 0.022 0.000 1.045 102 K CA 0.480 56.777 56.287 0.017 0.000 0.962 102 K CB 0.084 32.590 32.500 0.011 0.000 0.759 102 K HN 0.279 nan 8.250 nan 0.000 0.469 103 Q N 0.830 120.645 119.800 0.025 0.000 2.083 103 Q HA -0.160 4.179 4.340 -0.001 0.000 0.198 103 Q C 1.912 177.930 176.000 0.029 0.000 0.969 103 Q CA 1.459 57.278 55.803 0.026 0.000 0.838 103 Q CB 0.219 28.974 28.738 0.028 0.000 0.900 103 Q HN 0.534 nan 8.270 nan 0.000 0.436 104 Q N -0.635 119.189 119.800 0.040 0.000 2.360 104 Q HA 0.041 4.380 4.340 -0.001 0.000 0.202 104 Q C -0.023 175.996 176.000 0.031 0.000 0.915 104 Q CA 0.326 56.151 55.803 0.037 0.000 0.943 104 Q CB 0.315 29.083 28.738 0.049 0.000 1.064 104 Q HN -0.050 nan 8.270 nan 0.000 0.511 105 N N 0.952 119.671 118.700 0.031 0.000 2.732 105 N HA 0.162 4.901 4.740 -0.001 0.000 0.247 105 N C -2.449 173.071 175.510 0.017 0.000 1.305 105 N CA -1.710 51.354 53.050 0.023 0.000 0.762 105 N CB 1.732 40.237 38.487 0.029 0.000 1.361 105 N HN -0.152 nan 8.380 nan 0.000 0.545 106 P HA -0.041 nan 4.420 nan 0.000 0.230 106 P C 0.555 177.858 177.300 0.005 0.000 1.158 106 P CA 0.633 63.740 63.100 0.011 0.000 0.769 106 P CB 0.459 32.166 31.700 0.011 0.000 0.807 107 R N -0.671 119.827 120.500 -0.003 0.000 2.317 107 R HA 0.205 4.545 4.340 -0.001 0.000 0.208 107 R C 1.045 177.311 176.300 -0.056 0.000 0.914 107 R CA -0.468 55.620 56.100 -0.018 0.000 1.060 107 R CB -0.346 29.946 30.300 -0.013 0.000 1.015 107 R HN 0.227 nan 8.270 nan 0.000 0.498 108 L N 1.661 122.858 121.223 -0.043 0.000 2.490 108 L HA 0.051 4.390 4.340 -0.001 0.000 0.274 108 L C -0.526 176.290 176.870 -0.090 0.000 1.201 108 L CA 0.055 54.851 54.840 -0.074 0.000 0.869 108 L CB 0.754 42.812 42.059 -0.003 0.000 1.123 108 L HN -0.210 nan 8.230 nan 0.000 0.484 109 V N 6.306 126.088 119.914 -0.221 0.000 2.398 109 V HA 0.203 4.322 4.120 -0.001 0.000 0.286 109 V C -0.566 175.608 176.094 0.133 0.000 1.026 109 V CA -0.381 61.858 62.300 -0.102 0.000 0.868 109 V CB 1.190 32.855 31.823 -0.264 0.000 0.982 109 V HN 0.641 nan 8.190 nan 0.000 0.443 110 Y N 4.881 125.204 120.300 0.038 0.000 2.385 110 Y HA 0.623 5.172 4.550 -0.001 0.000 0.341 110 Y C -0.452 175.506 175.900 0.096 0.000 0.965 110 Y CA -0.922 57.219 58.100 0.068 0.000 1.180 110 Y CB 1.513 39.996 38.460 0.037 0.000 1.139 110 Y HN 0.428 nan 8.280 nan 0.000 0.502 111 V N 6.978 127.037 119.914 0.242 0.000 2.383 111 V HA 0.241 4.361 4.120 -0.001 0.000 0.275 111 V C -0.365 175.661 176.094 -0.114 0.000 1.036 111 V CA -0.599 61.718 62.300 0.027 0.000 0.889 111 V CB 0.950 32.841 31.823 0.113 0.000 0.985 111 V HN 0.906 nan 8.190 nan 0.000 0.459 112 C N 4.520 123.657 119.300 -0.272 0.000 2.482 112 C HA 0.646 5.105 4.460 -0.001 0.000 0.317 112 C C -0.819 174.116 174.990 -0.092 0.000 1.197 112 C CA -0.557 58.327 59.018 -0.224 0.000 1.432 112 C CB 1.181 28.615 27.740 -0.511 0.000 2.062 112 C HN 0.928 nan 8.230 nan 0.000 0.471 113 D N 6.525 126.919 120.400 -0.009 0.000 2.472 113 D HA 0.391 5.030 4.640 -0.001 0.000 0.234 113 D C -2.126 174.127 176.300 -0.078 0.000 1.088 113 D CA -1.839 52.149 54.000 -0.020 0.000 0.882 113 D CB 1.456 42.284 40.800 0.047 0.000 1.037 113 D HN 0.499 nan 8.370 nan 0.000 0.520 114 P HA 0.040 nan 4.420 nan 0.000 0.237 114 P C -0.186 176.786 177.300 -0.548 0.000 1.788 114 P CA -0.322 62.352 63.100 -0.710 0.000 1.061 114 P CB 0.066 31.246 31.700 -0.867 0.000 1.967 115 V N 4.390 124.159 119.914 -0.242 0.000 2.529 115 V HA 0.138 4.257 4.120 -0.001 0.000 0.292 115 V C 0.926 176.961 176.094 -0.098 0.000 1.028 115 V CA 0.788 63.029 62.300 -0.099 0.000 1.074 115 V CB -0.186 31.661 31.823 0.040 0.000 0.958 115 V HN 0.429 nan 8.190 nan 0.000 0.481 116 M N 2.905 122.505 119.600 0.001 0.000 2.716 116 M HA 0.768 5.247 4.480 -0.001 0.000 0.278 116 M C 0.465 176.902 176.300 0.228 0.000 1.281 116 M CA 0.059 55.411 55.300 0.088 0.000 0.814 116 M CB 2.502 35.136 32.600 0.058 0.000 1.719 116 M HN 0.894 nan 8.290 nan 0.000 0.457 117 G N 1.384 110.348 108.800 0.273 0.000 2.508 117 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.220 117 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.220 117 G C -0.888 174.105 174.900 0.155 0.000 1.287 117 G CA 0.146 45.377 45.100 0.219 0.000 0.916 117 G HN 0.974 nan 8.290 nan 0.000 0.574 118 D N 0.443 120.886 120.400 0.071 0.000 2.643 118 D HA 0.215 4.855 4.640 -0.001 0.000 0.244 118 D C 0.690 177.017 176.300 0.046 0.000 1.257 118 D CA -0.072 53.980 54.000 0.086 0.000 0.831 118 D CB -0.182 40.646 40.800 0.048 0.000 1.043 118 D HN 0.700 nan 8.370 nan 0.000 0.488 119 Q N 0.873 120.717 119.800 0.074 0.000 2.349 119 Q HA 0.122 4.462 4.340 -0.001 0.000 0.287 119 Q C 0.335 176.297 176.000 -0.064 0.000 1.044 119 Q CA 0.177 55.993 55.803 0.022 0.000 0.918 119 Q CB 1.232 30.015 28.738 0.076 0.000 1.242 119 Q HN 0.170 nan 8.270 nan 0.000 0.405 120 R N 1.816 122.230 120.500 -0.143 0.000 2.734 120 R HA 0.070 4.410 4.340 -0.001 0.000 0.266 120 R C -0.088 175.982 176.300 -0.383 0.000 1.044 120 R CA 0.430 56.377 56.100 -0.255 0.000 1.128 120 R CB 0.212 30.360 30.300 -0.254 0.000 1.010 120 R HN 0.808 nan 8.270 nan 0.000 0.461 121 N N -1.946 116.441 118.700 -0.521 0.000 3.364 121 N HA 0.263 5.003 4.740 -0.001 0.000 0.294 121 N C -0.355 174.825 175.510 -0.549 0.000 1.562 121 N CA -0.868 51.782 53.050 -0.667 0.000 0.862 121 N CB 0.727 38.392 38.487 -1.371 0.000 1.691 121 N HN 0.369 nan 8.380 nan 0.000 0.572 122 G N -1.596 106.896 108.800 -0.513 0.000 3.575 122 G HA2 0.177 4.136 3.960 -0.001 0.000 0.273 122 G HA3 0.177 4.136 3.960 -0.001 0.000 0.273 122 G C -0.305 174.255 174.900 -0.567 0.000 1.053 122 G CA -0.253 44.605 45.100 -0.403 0.000 0.803 122 G HN 0.558 nan 8.290 nan 0.000 0.528 123 E N 0.271 120.027 120.200 -0.741 0.000 2.499 123 E HA 0.238 4.587 4.350 -0.001 0.000 0.199 123 E C 1.433 177.354 176.600 -1.132 0.000 1.016 123 E CA -0.081 55.861 56.400 -0.763 0.000 0.933 123 E CB 0.644 30.171 29.700 -0.289 0.000 1.050 123 E HN 0.308 nan 8.360 nan 0.000 0.462 124 G N 1.771 109.694 108.800 -1.463 0.000 2.258 124 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.274 124 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.274 124 G C 0.197 174.791 174.900 -0.510 0.000 1.021 124 G CA 0.460 44.785 45.100 -1.290 0.000 0.798 124 G HN 0.432 nan 8.290 nan 0.000 0.507 125 A N -0.809 121.711 122.820 -0.501 0.000 2.340 125 A HA 0.855 5.174 4.320 -0.001 0.000 0.331 125 A C 1.011 178.462 177.584 -0.222 0.000 1.140 125 A CA -0.412 51.471 52.037 -0.257 0.000 0.801 125 A CB 0.761 19.664 19.000 -0.162 0.000 1.234 125 A HN 0.160 nan 8.150 nan 0.000 0.469 126 M N 0.067 119.579 119.600 -0.147 0.000 2.510 126 M HA 0.186 4.665 4.480 -0.001 0.000 0.256 126 M C -0.440 175.921 176.300 0.101 0.000 1.132 126 M CA 0.999 56.307 55.300 0.013 0.000 1.105 126 M CB -1.018 31.686 32.600 0.172 0.000 1.375 126 M HN 0.770 nan 8.290 nan 0.000 0.477 127 Y N -3.540 116.808 120.300 0.081 0.000 2.624 127 Y HA 0.633 5.182 4.550 -0.001 0.000 0.334 127 Y C -1.123 174.834 175.900 0.096 0.000 1.155 127 Y CA -2.014 56.139 58.100 0.087 0.000 1.046 127 Y CB 0.493 38.989 38.460 0.061 0.000 1.316 127 Y HN -0.304 nan 8.280 nan 0.000 0.457 128 V N 3.595 123.658 119.914 0.248 0.000 2.406 128 V HA 0.393 4.512 4.120 -0.001 0.000 0.272 128 V C -2.145 174.106 176.094 0.261 0.000 1.043 128 V CA -1.892 60.474 62.300 0.108 0.000 0.915 128 V CB 0.996 32.814 31.823 -0.008 0.000 0.988 128 V HN 0.644 nan 8.190 nan 0.000 0.466 129 P HA 0.021 nan 4.420 nan 0.000 0.264 129 P C 0.487 177.876 177.300 0.147 0.000 1.183 129 P CA 0.108 63.354 63.100 0.244 0.000 0.763 129 P CB 0.492 32.291 31.700 0.165 0.000 0.807 130 D N 1.912 122.381 120.400 0.115 0.000 2.221 130 D HA -0.166 4.473 4.640 -0.001 0.000 0.204 130 D C 0.962 177.299 176.300 0.062 0.000 0.982 130 D CA 1.446 55.493 54.000 0.079 0.000 0.857 130 D CB -0.317 40.512 40.800 0.049 0.000 0.934 130 D HN 0.614 nan 8.370 nan 0.000 0.475 131 D N -0.347 120.087 120.400 0.057 0.000 2.378 131 D HA -0.096 4.544 4.640 -0.001 0.000 0.227 131 D C 1.718 178.034 176.300 0.026 0.000 1.012 131 D CA 0.195 54.218 54.000 0.038 0.000 0.905 131 D CB -0.166 40.655 40.800 0.034 0.000 0.895 131 D HN 0.088 nan 8.370 nan 0.000 0.532 132 L N -0.198 121.049 121.223 0.040 0.000 2.270 132 L HA 0.109 4.448 4.340 -0.001 0.000 0.210 132 L C 1.923 178.832 176.870 0.064 0.000 1.104 132 L CA 0.436 55.281 54.840 0.008 0.000 0.804 132 L CB -0.481 41.591 42.059 0.022 0.000 0.937 132 L HN 0.163 nan 8.230 nan 0.000 0.450 133 L N 1.417 122.704 121.223 0.105 0.000 1.997 133 L HA -0.170 4.170 4.340 -0.001 0.000 0.216 133 L C -0.494 176.425 176.870 0.081 0.000 1.074 133 L CA 2.374 57.281 54.840 0.112 0.000 0.763 133 L CB -1.741 40.342 42.059 0.040 0.000 0.890 133 L HN 0.197 nan 8.230 nan 0.000 0.434 134 P HA -0.130 nan 4.420 nan 0.000 0.218 134 P C 1.965 179.273 177.300 0.013 0.000 1.149 134 P CA 1.610 64.723 63.100 0.021 0.000 0.817 134 P CB -0.075 31.631 31.700 0.009 0.000 0.785 135 V N -1.194 118.708 119.914 -0.019 0.000 2.358 135 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 135 V C 2.565 178.620 176.094 -0.065 0.000 1.047 135 V CA 1.648 63.904 62.300 -0.073 0.000 1.035 135 V CB -1.530 30.200 31.823 -0.154 0.000 0.658 135 V HN 0.001 nan 8.190 nan 0.000 0.452 136 Y N 0.013 120.309 120.300 -0.006 0.000 2.163 136 Y HA -0.196 4.353 4.550 -0.001 0.000 0.288 136 Y C 2.893 178.784 175.900 -0.016 0.000 1.136 136 Y CA 1.899 59.993 58.100 -0.010 0.000 1.147 136 Y CB -0.117 38.325 38.460 -0.030 0.000 0.987 136 Y HN 0.025 nan 8.280 nan 0.000 0.509 137 R N 0.587 121.175 120.500 0.147 0.000 2.073 137 R HA -0.201 4.138 4.340 -0.001 0.000 0.234 137 R C 1.629 177.958 176.300 0.048 0.000 1.134 137 R CA 2.162 58.304 56.100 0.069 0.000 0.952 137 R CB -0.124 30.198 30.300 0.036 0.000 0.850 137 R HN 0.375 nan 8.270 nan 0.000 0.433 138 E N -0.917 119.305 120.200 0.037 0.000 2.276 138 E HA -0.010 4.340 4.350 -0.001 0.000 0.193 138 E C 1.618 178.232 176.600 0.024 0.000 0.983 138 E CA 0.686 57.100 56.400 0.024 0.000 0.861 138 E CB 0.509 30.217 29.700 0.012 0.000 0.817 138 E HN 0.233 nan 8.360 nan 0.000 0.485 139 K N -0.476 119.938 120.400 0.024 0.000 2.344 139 K HA 0.130 4.450 4.320 -0.001 0.000 0.200 139 K C 1.982 178.617 176.600 0.057 0.000 1.132 139 K CA 0.372 56.672 56.287 0.021 0.000 0.935 139 K CB 0.424 32.918 32.500 -0.010 0.000 1.089 139 K HN -0.075 nan 8.250 nan 0.000 0.496 140 V N 1.855 121.818 119.914 0.082 0.000 2.231 140 V HA -0.192 3.927 4.120 -0.001 0.000 0.240 140 V C 2.403 178.592 176.094 0.158 0.000 1.039 140 V CA 1.443 63.845 62.300 0.170 0.000 0.998 140 V CB -0.539 31.429 31.823 0.242 0.000 0.639 140 V HN -0.041 nan 8.190 nan 0.000 0.451 141 V N 0.650 120.638 119.914 0.123 0.000 2.278 141 V HA -0.215 3.905 4.120 -0.001 0.000 0.251 141 V C 0.099 176.220 176.094 0.045 0.000 1.062 141 V CA 2.754 65.084 62.300 0.050 0.000 1.038 141 V CB -1.998 29.843 31.823 0.030 0.000 0.646 141 V HN 0.493 nan 8.190 nan 0.000 0.447 142 P HA -0.107 nan 4.420 nan 0.000 0.221 142 P C 1.593 178.934 177.300 0.070 0.000 1.145 142 P CA 1.241 64.373 63.100 0.053 0.000 0.795 142 P CB 0.060 31.787 31.700 0.045 0.000 0.775 143 V N -2.286 117.692 119.914 0.107 0.000 3.643 143 V HA 0.422 4.541 4.120 -0.001 0.000 0.280 143 V C 0.630 176.855 176.094 0.218 0.000 1.351 143 V CA 0.006 62.394 62.300 0.148 0.000 1.073 143 V CB -0.606 31.309 31.823 0.154 0.000 0.863 143 V HN -0.057 nan 8.190 nan 0.000 0.436 144 A N -0.115 122.775 122.820 0.115 0.000 2.354 144 A HA 0.390 4.710 4.320 -0.001 0.000 0.269 144 A C 0.711 178.282 177.584 -0.021 0.000 1.109 144 A CA 0.070 52.059 52.037 -0.080 0.000 0.800 144 A CB 0.271 19.078 19.000 -0.322 0.000 1.045 144 A HN 0.459 nan 8.150 nan 0.000 0.489 145 D N 0.736 121.128 120.400 -0.013 0.000 2.379 145 D HA 0.174 4.813 4.640 -0.001 0.000 0.218 145 D C -0.043 176.274 176.300 0.029 0.000 1.006 145 D CA 1.136 55.159 54.000 0.037 0.000 0.893 145 D CB 0.410 41.254 40.800 0.074 0.000 1.019 145 D HN 0.517 nan 8.370 nan 0.000 0.503 146 I N 2.286 122.850 120.570 -0.010 0.000 2.478 146 I HA 0.314 4.484 4.170 -0.001 0.000 0.287 146 I C -0.531 175.551 176.117 -0.059 0.000 1.042 146 I CA -0.814 60.490 61.300 0.006 0.000 1.067 146 I CB 2.340 40.375 38.000 0.059 0.000 1.233 146 I HN -0.162 nan 8.210 nan 0.000 0.431 147 I N 2.353 122.891 120.570 -0.052 0.000 2.646 147 I HA 0.657 4.827 4.170 -0.001 0.000 0.299 147 I C 0.066 176.166 176.117 -0.029 0.000 1.036 147 I CA -0.435 60.818 61.300 -0.078 0.000 1.074 147 I CB 2.405 40.336 38.000 -0.115 0.000 1.258 147 I HN 0.571 nan 8.210 nan 0.000 0.430 148 T N 1.223 115.764 114.554 -0.021 0.000 3.532 148 T HA 0.456 4.805 4.350 -0.001 0.000 0.241 148 T C -2.428 172.243 174.700 -0.049 0.000 1.238 148 T CA -1.473 60.639 62.100 0.019 0.000 1.405 148 T CB -0.147 68.802 68.868 0.135 0.000 0.971 148 T HN 0.535 nan 8.240 nan 0.000 0.640 149 P HA 0.234 nan 4.420 nan 0.000 0.274 149 P C -0.346 176.899 177.300 -0.092 0.000 1.231 149 P CA -0.309 62.726 63.100 -0.109 0.000 0.790 149 P CB 0.925 32.544 31.700 -0.136 0.000 0.951 150 N N 0.635 119.293 118.700 -0.071 0.000 2.418 150 N HA 0.052 4.791 4.740 -0.001 0.000 0.283 150 N C 1.245 176.736 175.510 -0.032 0.000 1.267 150 N CA -0.461 52.557 53.050 -0.052 0.000 0.975 150 N CB -0.209 38.267 38.487 -0.017 0.000 1.167 150 N HN 0.457 nan 8.380 nan 0.000 0.581 151 Q N -1.114 118.679 119.800 -0.011 0.000 2.030 151 Q HA -0.197 4.142 4.340 -0.001 0.000 0.204 151 Q C 1.590 177.599 176.000 0.015 0.000 0.986 151 Q CA 1.595 57.393 55.803 -0.009 0.000 0.843 151 Q CB -0.319 28.418 28.738 -0.002 0.000 0.904 151 Q HN 0.638 nan 8.270 nan 0.000 0.420 152 F N 1.545 121.449 119.950 -0.076 0.000 2.115 152 F HA -0.260 4.266 4.527 -0.001 0.000 0.300 152 F C 1.760 177.515 175.800 -0.074 0.000 1.092 152 F CA 2.279 60.238 58.000 -0.069 0.000 1.245 152 F CB -0.167 38.799 39.000 -0.057 0.000 0.995 152 F HN 0.187 nan 8.300 nan 0.000 0.481 153 E N -0.116 119.971 120.200 -0.188 0.000 2.107 153 E HA -0.092 4.258 4.350 -0.001 0.000 0.191 153 E C 2.362 178.804 176.600 -0.263 0.000 0.982 153 E CA 0.948 57.165 56.400 -0.305 0.000 0.809 153 E CB -0.429 29.165 29.700 -0.178 0.000 0.756 153 E HN 0.475 nan 8.360 nan 0.000 0.459 154 A N 1.255 123.967 122.820 -0.179 0.000 1.972 154 A HA -0.238 4.081 4.320 -0.001 0.000 0.219 154 A C 1.861 179.351 177.584 -0.157 0.000 1.169 154 A CA 1.435 53.382 52.037 -0.151 0.000 0.635 154 A CB -0.339 18.593 19.000 -0.112 0.000 0.810 154 A HN 0.171 nan 8.150 nan 0.000 0.446 155 E N -0.125 119.966 120.200 -0.182 0.000 2.072 155 E HA -0.086 4.264 4.350 -0.001 0.000 0.190 155 E C 1.941 178.419 176.600 -0.203 0.000 0.982 155 E CA 0.938 57.235 56.400 -0.171 0.000 0.803 155 E CB -0.274 29.332 29.700 -0.156 0.000 0.755 155 E HN 0.611 nan 8.360 nan 0.000 0.453 156 L N 0.746 121.778 121.223 -0.319 0.000 2.017 156 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 156 L C 2.482 179.247 176.870 -0.176 0.000 1.073 156 L CA 1.003 55.668 54.840 -0.291 0.000 0.745 156 L CB -0.415 41.387 42.059 -0.428 0.000 0.894 156 L HN 0.174 nan 8.230 nan 0.000 0.432 157 L N -0.522 120.599 121.223 -0.169 0.000 2.191 157 L HA -0.159 4.180 4.340 -0.001 0.000 0.212 157 L C 2.357 179.180 176.870 -0.078 0.000 1.103 157 L CA 1.710 56.485 54.840 -0.108 0.000 0.769 157 L CB -0.639 41.350 42.059 -0.116 0.000 0.908 157 L HN 0.473 nan 8.230 nan 0.000 0.438 158 T N -5.351 109.152 114.554 -0.085 0.000 3.010 158 T HA 0.285 4.635 4.350 -0.001 0.000 0.257 158 T C 1.439 176.109 174.700 -0.049 0.000 1.020 158 T CA 0.367 62.432 62.100 -0.058 0.000 0.938 158 T CB 0.837 69.671 68.868 -0.057 0.000 1.049 158 T HN 0.354 nan 8.240 nan 0.000 0.522 159 G N 1.680 110.443 108.800 -0.062 0.000 2.155 159 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.257 159 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.257 159 G C 0.154 175.033 174.900 -0.035 0.000 0.983 159 G CA 0.297 45.370 45.100 -0.046 0.000 0.676 159 G HN 0.687 nan 8.290 nan 0.000 0.528 160 R N -0.533 119.941 120.500 -0.044 0.000 2.856 160 R HA 0.680 5.019 4.340 -0.001 0.000 0.258 160 R C -0.156 176.110 176.300 -0.057 0.000 1.066 160 R CA -0.818 55.265 56.100 -0.028 0.000 1.045 160 R CB 0.999 31.288 30.300 -0.019 0.000 1.178 160 R HN 0.029 nan 8.270 nan 0.000 0.499 161 K N 1.655 122.021 120.400 -0.057 0.000 2.324 161 K HA 0.431 4.750 4.320 -0.001 0.000 0.253 161 K C -0.688 175.723 176.600 -0.315 0.000 0.932 161 K CA -0.580 55.594 56.287 -0.189 0.000 0.799 161 K CB 1.934 34.313 32.500 -0.203 0.000 1.154 161 K HN 0.439 nan 8.250 nan 0.000 0.425 162 I N 3.522 123.890 120.570 -0.336 0.000 2.304 162 I HA 0.177 4.346 4.170 -0.001 0.000 0.291 162 I C 0.340 176.243 176.117 -0.355 0.000 1.018 162 I CA -0.355 60.799 61.300 -0.242 0.000 1.260 162 I CB 0.686 38.616 38.000 -0.117 0.000 1.390 162 I HN 0.671 nan 8.210 nan 0.000 0.475 163 H N 2.490 121.560 119.070 -0.001 0.000 2.986 163 H HA 0.237 4.792 4.556 -0.001 0.000 0.267 163 H C 0.265 175.592 175.328 -0.001 0.000 1.072 163 H CA -0.133 55.915 56.048 0.001 0.000 1.202 163 H CB 0.536 30.298 29.762 0.001 0.000 1.535 163 H HN 0.615 nan 8.280 nan 0.000 0.522 164 S N -1.414 114.345 115.700 0.098 0.000 2.672 164 S HA 0.094 4.564 4.470 -0.001 0.000 0.271 164 S C 0.561 175.179 174.600 0.029 0.000 1.171 164 S CA -0.937 57.297 58.200 0.057 0.000 0.817 164 S CB 2.212 65.448 63.200 0.060 0.000 1.150 164 S HN 0.154 nan 8.310 nan 0.000 0.478 165 Q N 0.277 120.089 119.800 0.019 0.000 2.167 165 Q HA -0.094 4.246 4.340 -0.001 0.000 0.202 165 Q C 1.485 177.492 176.000 0.013 0.000 0.970 165 Q CA 1.706 57.514 55.803 0.010 0.000 0.855 165 Q CB -0.207 28.535 28.738 0.006 0.000 0.911 165 Q HN 0.817 nan 8.270 nan 0.000 0.438 166 E N 0.244 120.455 120.200 0.018 0.000 2.072 166 E HA -0.187 4.162 4.350 -0.001 0.000 0.191 166 E C 1.816 178.429 176.600 0.023 0.000 0.985 166 E CA 1.110 57.522 56.400 0.019 0.000 0.801 166 E CB 0.062 29.773 29.700 0.019 0.000 0.750 166 E HN 0.433 nan 8.360 nan 0.000 0.452 167 E N 0.522 120.741 120.200 0.032 0.000 2.150 167 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 167 E C 2.027 178.633 176.600 0.009 0.000 0.985 167 E CA 0.675 57.095 56.400 0.034 0.000 0.814 167 E CB -0.036 29.706 29.700 0.069 0.000 0.752 167 E HN 0.203 nan 8.360 nan 0.000 0.466 168 A N 1.312 124.132 122.820 0.001 0.000 1.873 168 A HA -0.148 4.171 4.320 -0.001 0.000 0.215 168 A C 2.186 179.764 177.584 -0.009 0.000 1.186 168 A CA 0.968 52.997 52.037 -0.014 0.000 0.616 168 A CB -0.619 18.372 19.000 -0.015 0.000 0.823 168 A HN 0.127 nan 8.150 nan 0.000 0.442 169 L N -0.710 120.516 121.223 0.005 0.000 2.083 169 L HA -0.220 4.120 4.340 -0.001 0.000 0.209 169 L C 2.570 179.452 176.870 0.020 0.000 1.083 169 L CA 1.648 56.498 54.840 0.016 0.000 0.752 169 L CB -0.625 41.447 42.059 0.023 0.000 0.899 169 L HN 0.477 nan 8.230 nan 0.000 0.433 170 E N -0.342 119.867 120.200 0.016 0.000 2.072 170 E HA -0.178 4.172 4.350 -0.001 0.000 0.191 170 E C 2.320 178.924 176.600 0.006 0.000 0.985 170 E CA 1.165 57.576 56.400 0.017 0.000 0.801 170 E CB -0.039 29.671 29.700 0.017 0.000 0.750 170 E HN 0.238 nan 8.360 nan 0.000 0.452 171 V N 1.222 121.129 119.914 -0.010 0.000 2.343 171 V HA -0.279 3.840 4.120 -0.001 0.000 0.247 171 V C 2.244 178.309 176.094 -0.048 0.000 1.051 171 V CA 1.607 63.888 62.300 -0.031 0.000 1.036 171 V CB -0.339 31.456 31.823 -0.047 0.000 0.654 171 V HN 0.337 nan 8.190 nan 0.000 0.451 172 M N -0.751 118.818 119.600 -0.051 0.000 2.175 172 M HA -0.167 4.312 4.480 -0.001 0.000 0.264 172 M C 1.939 178.188 176.300 -0.084 0.000 1.063 172 M CA 1.612 56.848 55.300 -0.107 0.000 1.119 172 M CB -0.578 31.971 32.600 -0.084 0.000 1.377 172 M HN 0.316 nan 8.290 nan 0.000 0.415 173 D N 0.421 120.849 120.400 0.046 0.000 2.117 173 D HA -0.111 4.529 4.640 -0.001 0.000 0.197 173 D C 1.931 178.285 176.300 0.090 0.000 0.987 173 D CA 1.341 55.426 54.000 0.142 0.000 0.829 173 D CB -0.141 40.718 40.800 0.099 0.000 0.961 173 D HN 0.371 nan 8.370 nan 0.000 0.460 174 M N -0.076 119.541 119.600 0.028 0.000 2.159 174 M HA -0.112 4.367 4.480 -0.001 0.000 0.263 174 M C 2.263 178.564 176.300 0.001 0.000 1.063 174 M CA 0.933 56.242 55.300 0.015 0.000 1.110 174 M CB -0.122 32.475 32.600 -0.005 0.000 1.374 174 M HN -0.006 nan 8.290 nan 0.000 0.411 175 L N -1.127 120.067 121.223 -0.048 0.000 2.046 175 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 175 L C 2.661 179.504 176.870 -0.045 0.000 1.077 175 L CA 0.995 55.785 54.840 -0.084 0.000 0.747 175 L CB -1.004 40.956 42.059 -0.165 0.000 0.896 175 L HN 0.364 nan 8.230 nan 0.000 0.432 176 H N -0.234 118.834 119.070 -0.004 0.000 2.319 176 H HA -0.144 4.411 4.556 -0.001 0.000 0.299 176 H C 2.622 177.952 175.328 0.003 0.000 1.092 176 H CA 1.862 57.910 56.048 0.001 0.000 1.302 176 H CB -0.352 29.413 29.762 0.004 0.000 1.373 176 H HN 0.416 nan 8.280 nan 0.000 0.497 177 S N 0.357 116.137 115.700 0.134 0.000 2.399 177 S HA -0.156 4.314 4.470 -0.001 0.000 0.231 177 S C 2.187 176.818 174.600 0.051 0.000 1.022 177 S CA 1.169 59.413 58.200 0.072 0.000 0.983 177 S CB -0.445 62.785 63.200 0.050 0.000 0.803 177 S HN 0.285 nan 8.310 nan 0.000 0.480 178 M N 0.874 120.499 119.600 0.040 0.000 2.374 178 M HA 0.165 4.645 4.480 -0.001 0.000 0.264 178 M C 1.916 178.237 176.300 0.035 0.000 1.067 178 M CA 1.189 56.505 55.300 0.027 0.000 1.103 178 M CB -0.120 32.486 32.600 0.010 0.000 1.402 178 M HN 0.725 nan 8.290 nan 0.000 0.444 179 G N -0.779 108.051 108.800 0.050 0.000 4.386 179 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.185 179 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.185 179 G C -2.435 172.508 174.900 0.071 0.000 1.725 179 G CA -0.720 44.413 45.100 0.054 0.000 0.941 179 G HN 0.233 nan 8.290 nan 0.000 0.315 180 P HA 0.267 nan 4.420 nan 0.000 0.264 180 P C -0.525 176.890 177.300 0.191 0.000 1.193 180 P CA 0.371 63.515 63.100 0.072 0.000 0.763 180 P CB 1.066 32.767 31.700 0.002 0.000 0.810 181 D N 0.966 121.468 120.400 0.170 0.000 2.323 181 D HA 0.003 4.643 4.640 -0.001 0.000 0.209 181 D C 0.186 176.656 176.300 0.282 0.000 0.973 181 D CA 1.219 55.339 54.000 0.200 0.000 0.874 181 D CB 0.302 41.153 40.800 0.085 0.000 0.930 181 D HN 0.344 nan 8.370 nan 0.000 0.521 182 T N 0.586 115.264 114.554 0.206 0.000 2.841 182 T HA 0.480 4.830 4.350 -0.001 0.000 0.285 182 T C -0.388 174.352 174.700 0.066 0.000 0.991 182 T CA -0.525 61.680 62.100 0.175 0.000 0.966 182 T CB 2.745 71.688 68.868 0.125 0.000 0.962 182 T HN -0.341 nan 8.240 nan 0.000 0.438 183 V N 3.563 123.485 119.914 0.012 0.000 2.709 183 V HA 0.682 4.801 4.120 -0.001 0.000 0.308 183 V C -0.771 175.314 176.094 -0.014 0.000 1.062 183 V CA -0.738 61.510 62.300 -0.086 0.000 0.901 183 V CB 2.242 33.889 31.823 -0.295 0.000 1.003 183 V HN 0.705 nan 8.190 nan 0.000 0.425 184 V N 5.616 125.535 119.914 0.007 0.000 2.569 184 V HA 0.473 4.592 4.120 -0.001 0.000 0.301 184 V C -0.349 175.741 176.094 -0.007 0.000 1.044 184 V CA -0.342 61.986 62.300 0.046 0.000 0.874 184 V CB 2.028 33.950 31.823 0.165 0.000 1.002 184 V HN 0.727 nan 8.190 nan 0.000 0.424 185 I N 4.908 125.459 120.570 -0.032 0.000 2.269 185 I HA 0.106 4.276 4.170 -0.001 0.000 0.293 185 I C 1.883 177.944 176.117 -0.093 0.000 1.106 185 I CA -0.014 61.248 61.300 -0.064 0.000 1.248 185 I CB 1.382 39.348 38.000 -0.056 0.000 1.444 185 I HN 0.884 nan 8.210 nan 0.000 0.497 186 T N 1.236 115.691 114.554 -0.165 0.000 2.778 186 T HA -0.123 4.227 4.350 -0.001 0.000 0.269 186 T C 0.771 175.330 174.700 -0.234 0.000 1.050 186 T CA 1.194 63.097 62.100 -0.328 0.000 1.137 186 T CB -0.146 68.422 68.868 -0.499 0.000 0.860 186 T HN 0.607 nan 8.240 nan 0.000 0.468 187 S N -0.304 115.311 115.700 -0.143 0.000 2.547 187 S HA 0.650 5.120 4.470 -0.001 0.000 0.270 187 S C -0.848 173.717 174.600 -0.058 0.000 1.150 187 S CA -0.319 57.825 58.200 -0.094 0.000 0.850 187 S CB 2.113 65.258 63.200 -0.091 0.000 1.118 187 S HN 1.029 nan 8.310 nan 0.000 0.461 188 S N 0.830 116.505 115.700 -0.041 0.000 2.671 188 S HA 0.575 5.045 4.470 -0.001 0.000 0.277 188 S C -0.753 173.834 174.600 -0.022 0.000 1.165 188 S CA -0.938 57.245 58.200 -0.028 0.000 0.822 188 S CB 1.118 64.302 63.200 -0.028 0.000 1.150 188 S HN 0.622 nan 8.310 nan 0.000 0.479 189 N N -0.034 118.655 118.700 -0.018 0.000 2.235 189 N HA 0.233 4.972 4.740 -0.001 0.000 0.209 189 N C -0.758 174.746 175.510 -0.009 0.000 1.122 189 N CA -0.011 53.029 53.050 -0.016 0.000 0.845 189 N CB -0.294 38.184 38.487 -0.016 0.000 1.004 189 N HN 0.417 nan 8.380 nan 0.000 0.499 190 L N 1.344 122.562 121.223 -0.009 0.000 2.462 190 L HA 0.114 4.454 4.340 -0.001 0.000 0.272 190 L C 0.575 177.447 176.870 0.003 0.000 1.166 190 L CA 0.211 55.050 54.840 -0.001 0.000 0.880 190 L CB 0.193 42.250 42.059 -0.004 0.000 1.142 190 L HN 0.015 nan 8.230 nan 0.000 0.473 191 L N 3.608 124.836 121.223 0.007 0.000 2.456 191 L HA 0.091 4.430 4.340 -0.001 0.000 0.277 191 L C 0.549 177.426 176.870 0.011 0.000 1.124 191 L CA 0.071 54.918 54.840 0.011 0.000 0.880 191 L CB 0.205 42.272 42.059 0.012 0.000 1.192 191 L HN 0.710 nan 8.230 nan 0.000 0.463 192 S N 6.203 121.914 115.700 0.019 0.000 2.560 192 S HA 0.064 4.533 4.470 -0.001 0.000 0.284 192 S C -1.237 173.360 174.600 -0.006 0.000 1.327 192 S CA -0.861 57.342 58.200 0.005 0.000 1.055 192 S CB 0.700 63.913 63.200 0.021 0.000 0.868 192 S HN 0.543 nan 8.310 nan 0.000 0.506 193 P HA 0.014 nan 4.420 nan 0.000 0.242 193 P C 0.594 177.865 177.300 -0.049 0.000 1.197 193 P CA 0.428 63.510 63.100 -0.029 0.000 0.765 193 P CB 0.303 31.984 31.700 -0.032 0.000 0.936 194 R N -0.250 120.193 120.500 -0.094 0.000 2.254 194 R HA 0.393 4.733 4.340 -0.001 0.000 0.195 194 R C 1.380 177.645 176.300 -0.058 0.000 0.957 194 R CA 0.434 56.431 56.100 -0.171 0.000 1.024 194 R CB -0.320 29.725 30.300 -0.425 0.000 0.952 194 R HN 0.249 nan 8.270 nan 0.000 0.484 195 G N -0.727 108.116 108.800 0.070 0.000 2.358 195 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.303 195 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.303 195 G C -0.036 174.976 174.900 0.186 0.000 1.537 195 G CA -0.127 45.096 45.100 0.206 0.000 0.928 195 G HN -0.040 nan 8.290 nan 0.000 0.656 196 S N -1.000 114.756 115.700 0.093 0.000 2.561 196 S HA 0.081 4.551 4.470 -0.001 0.000 0.225 196 S C 0.739 175.315 174.600 -0.039 0.000 0.977 196 S CA 1.412 59.629 58.200 0.029 0.000 0.926 196 S CB 0.282 63.487 63.200 0.008 0.000 0.769 196 S HN 0.428 nan 8.310 nan 0.000 0.533 197 D N 0.180 120.510 120.400 -0.116 0.000 2.349 197 D HA 0.207 4.846 4.640 -0.001 0.000 0.214 197 D C -0.794 175.135 176.300 -0.617 0.000 1.063 197 D CA 0.094 53.849 54.000 -0.409 0.000 0.847 197 D CB 0.123 40.571 40.800 -0.587 0.000 0.933 197 D HN 0.447 nan 8.370 nan 0.000 0.513 198 Y N 0.389 120.560 120.300 -0.214 0.000 2.342 198 Y HA 0.374 4.924 4.550 -0.001 0.000 0.334 198 Y C 0.589 176.432 175.900 -0.094 0.000 1.067 198 Y CA -0.671 57.342 58.100 -0.144 0.000 1.128 198 Y CB 1.430 39.851 38.460 -0.066 0.000 1.200 198 Y HN -0.311 nan 8.280 nan 0.000 0.464 199 L N 4.477 125.741 121.223 0.069 0.000 2.292 199 L HA 0.394 4.733 4.340 -0.001 0.000 0.284 199 L C -0.105 176.793 176.870 0.046 0.000 1.065 199 L CA -0.343 54.514 54.840 0.029 0.000 0.806 199 L CB 1.014 43.074 42.059 0.001 0.000 1.175 199 L HN 0.588 nan 8.230 nan 0.000 0.431 200 M N 3.378 122.989 119.600 0.018 0.000 2.264 200 M HA 0.612 5.091 4.480 -0.001 0.000 0.352 200 M C -0.758 175.535 176.300 -0.012 0.000 1.173 200 M CA -0.370 54.934 55.300 0.008 0.000 1.075 200 M CB 1.502 34.103 32.600 0.002 0.000 1.621 200 M HN 0.688 nan 8.290 nan 0.000 0.457 201 A N 5.761 128.577 122.820 -0.008 0.000 2.365 201 A HA 0.846 5.165 4.320 -0.001 0.000 0.318 201 A C -1.657 175.927 177.584 -0.000 0.000 1.091 201 A CA -0.746 51.281 52.037 -0.017 0.000 0.763 201 A CB 1.364 20.357 19.000 -0.012 0.000 1.248 201 A HN 0.898 nan 8.150 nan 0.000 0.442 202 L N 1.390 122.612 121.223 -0.002 0.000 2.362 202 L HA 0.765 5.104 4.340 -0.001 0.000 0.271 202 L C 0.411 177.295 176.870 0.024 0.000 1.002 202 L CA -0.570 54.275 54.840 0.008 0.000 0.818 202 L CB 2.578 44.635 42.059 -0.003 0.000 1.298 202 L HN 0.867 nan 8.230 nan 0.000 0.420 203 G N 0.300 109.123 108.800 0.039 0.000 2.591 203 G HA2 0.583 4.543 3.960 -0.001 0.000 0.306 203 G HA3 0.583 4.543 3.960 -0.001 0.000 0.306 203 G C -1.631 173.309 174.900 0.068 0.000 1.334 203 G CA -0.367 44.768 45.100 0.058 0.000 0.981 203 G HN 0.393 nan 8.290 nan 0.000 0.491 204 S N 0.287 116.043 115.700 0.094 0.000 2.575 204 S HA 0.628 5.097 4.470 -0.001 0.000 0.278 204 S C -1.034 173.718 174.600 0.253 0.000 1.139 204 S CA -0.636 57.669 58.200 0.175 0.000 0.954 204 S CB 1.817 65.161 63.200 0.240 0.000 1.054 204 S HN 0.755 nan 8.310 nan 0.000 0.483 205 Q N 3.885 123.792 119.800 0.179 0.000 2.275 205 Q HA 0.425 4.764 4.340 -0.001 0.000 0.266 205 Q C -1.184 174.809 176.000 -0.011 0.000 1.002 205 Q CA -0.630 55.251 55.803 0.130 0.000 0.761 205 Q CB 1.095 29.890 28.738 0.096 0.000 1.255 205 Q HN 0.665 nan 8.270 nan 0.000 0.446 206 R N 2.350 122.768 120.500 -0.137 0.000 2.216 206 R HA 0.258 4.598 4.340 -0.001 0.000 0.332 206 R C -0.449 175.808 176.300 -0.071 0.000 1.056 206 R CA -0.019 55.961 56.100 -0.200 0.000 0.901 206 R CB 0.909 30.996 30.300 -0.355 0.000 1.039 206 R HN 0.618 nan 8.270 nan 0.000 0.456 207 T N 0.881 115.409 114.554 -0.044 0.000 2.824 207 T HA 0.508 4.857 4.350 -0.001 0.000 0.280 207 T C 0.098 174.788 174.700 -0.017 0.000 0.995 207 T CA -0.926 61.166 62.100 -0.013 0.000 1.009 207 T CB 1.874 70.743 68.868 0.001 0.000 0.955 207 T HN 0.693 nan 8.240 nan 0.000 0.452 213 S N 1.688 117.383 115.700 -0.008 0.000 2.465 213 S HA 0.497 4.967 4.470 -0.001 0.000 0.279 213 S C 0.602 175.193 174.600 -0.016 0.000 1.201 213 S CA -0.120 58.073 58.200 -0.011 0.000 1.053 213 S CB 0.661 63.855 63.200 -0.010 0.000 0.953 213 S HN 1.201 nan 8.310 nan 0.000 0.488 214 V N 4.691 124.590 119.914 -0.023 0.000 2.521 214 V HA 0.468 4.588 4.120 -0.001 0.000 0.286 214 V C 0.579 176.651 176.094 -0.038 0.000 1.034 214 V CA -0.773 61.507 62.300 -0.033 0.000 1.045 214 V CB 0.668 32.462 31.823 -0.049 0.000 0.974 214 V HN 0.638 nan 8.190 nan 0.000 0.480 215 V N 5.432 125.327 119.914 -0.032 0.000 2.530 215 V HA 0.505 4.624 4.120 -0.001 0.000 0.282 215 V C 0.459 176.529 176.094 -0.041 0.000 1.048 215 V CA 0.469 62.752 62.300 -0.028 0.000 0.997 215 V CB 1.310 33.124 31.823 -0.015 0.000 0.987 215 V HN 1.135 nan 8.190 nan 0.000 0.477 216 T N 7.180 121.710 114.554 -0.040 0.000 2.794 216 T HA 0.365 4.714 4.350 -0.001 0.000 0.280 216 T C -0.525 174.170 174.700 -0.009 0.000 0.987 216 T CA -0.220 61.853 62.100 -0.045 0.000 0.993 216 T CB 1.259 70.097 68.868 -0.050 0.000 0.939 216 T HN 0.800 nan 8.240 nan 0.000 0.449 217 Q N 2.773 122.577 119.800 0.007 0.000 2.333 217 Q HA 0.389 4.729 4.340 -0.001 0.000 0.265 217 Q C -0.793 175.230 176.000 0.039 0.000 0.989 217 Q CA -0.471 55.344 55.803 0.020 0.000 0.842 217 Q CB 1.156 29.908 28.738 0.023 0.000 1.262 217 Q HN 0.570 nan 8.270 nan 0.000 0.451 218 R N 3.323 123.843 120.500 0.033 0.000 2.562 218 R HA 0.663 5.003 4.340 -0.001 0.000 0.298 218 R C -0.226 176.090 176.300 0.026 0.000 0.961 218 R CA -0.407 55.717 56.100 0.040 0.000 0.881 218 R CB 1.542 31.864 30.300 0.037 0.000 1.159 218 R HN 0.623 nan 8.270 nan 0.000 0.450 219 I N -2.095 118.492 120.570 0.029 0.000 3.095 219 I HA 0.655 4.825 4.170 -0.001 0.000 0.310 219 I C -1.170 174.956 176.117 0.015 0.000 1.196 219 I CA -1.234 60.077 61.300 0.017 0.000 0.985 219 I CB 2.640 40.650 38.000 0.017 0.000 1.250 219 I HN 0.502 nan 8.210 nan 0.000 0.446 220 R N 3.946 124.449 120.500 0.004 0.000 2.686 220 R HA 0.814 5.154 4.340 -0.001 0.000 0.283 220 R C -1.853 174.444 176.300 -0.005 0.000 0.978 220 R CA -0.744 55.356 56.100 -0.000 0.000 0.897 220 R CB 2.353 32.647 30.300 -0.009 0.000 1.192 220 R HN 0.894 nan 8.270 nan 0.000 0.457 221 M N 2.235 121.835 119.600 0.001 0.000 2.550 221 M HA 0.402 4.882 4.480 -0.001 0.000 0.292 221 M C -1.373 174.929 176.300 0.003 0.000 1.221 221 M CA -0.702 54.598 55.300 0.001 0.000 0.873 221 M CB 3.017 35.631 32.600 0.024 0.000 1.727 221 M HN 0.514 nan 8.290 nan 0.000 0.459 222 E N 2.756 122.958 120.200 0.002 0.000 2.263 222 E HA 0.590 4.939 4.350 -0.001 0.000 0.268 222 E C -1.513 175.167 176.600 0.133 0.000 0.884 222 E CA -0.607 55.818 56.400 0.042 0.000 0.766 222 E CB 3.391 33.058 29.700 -0.054 0.000 1.196 222 E HN 0.625 nan 8.360 nan 0.000 0.416 223 M N 2.625 122.344 119.600 0.198 0.000 2.464 223 M HA 0.255 4.734 4.480 -0.001 0.000 0.308 223 M C -0.893 175.555 176.300 0.246 0.000 1.127 223 M CA -0.783 54.651 55.300 0.224 0.000 0.913 223 M CB 1.981 34.661 32.600 0.134 0.000 1.689 223 M HN 0.614 nan 8.290 nan 0.000 0.445 224 H N 4.227 123.354 119.070 0.095 0.000 2.848 224 H HA 0.193 4.749 4.556 -0.001 0.000 0.341 224 H C -0.762 174.517 175.328 -0.082 0.000 1.060 224 H CA 0.889 56.797 56.048 -0.234 0.000 1.444 224 H CB 0.789 30.363 29.762 -0.313 0.000 1.446 224 H HN 0.667 nan 8.280 nan 0.000 0.583 225 K N 2.588 122.844 120.400 -0.241 0.000 2.276 225 K HA 0.193 4.512 4.320 -0.001 0.000 0.259 225 K C -0.358 176.340 176.600 0.163 0.000 1.001 225 K CA -0.440 55.830 56.287 -0.030 0.000 0.927 225 K CB 0.790 33.220 32.500 -0.117 0.000 0.969 225 K HN 0.214 nan 8.250 nan 0.000 0.490 226 V N 1.270 121.269 119.914 0.142 0.000 2.547 226 V HA 0.007 4.127 4.120 -0.001 0.000 0.299 226 V C -0.011 176.155 176.094 0.120 0.000 1.040 226 V CA -0.551 61.854 62.300 0.175 0.000 0.913 226 V CB 1.599 33.586 31.823 0.273 0.000 0.992 226 V HN 0.759 nan 8.190 nan 0.000 0.449 227 D N 3.033 123.482 120.400 0.082 0.000 2.941 227 D HA 0.448 5.087 4.640 -0.001 0.000 0.236 227 D C 0.067 176.331 176.300 -0.060 0.000 1.147 227 D CA 0.804 54.812 54.000 0.014 0.000 0.975 227 D CB -0.274 40.534 40.800 0.013 0.000 1.162 227 D HN 0.874 nan 8.370 nan 0.000 0.444 228 A N -0.411 122.335 122.820 -0.124 0.000 2.522 228 A HA 0.476 4.795 4.320 -0.001 0.000 0.291 228 A C -1.584 175.728 177.584 -0.453 0.000 1.039 228 A CA -0.793 51.037 52.037 -0.344 0.000 0.643 228 A CB 0.933 19.589 19.000 -0.573 0.000 1.310 228 A HN 0.014 nan 8.150 nan 0.000 0.436 229 V N 1.053 120.660 119.914 -0.510 0.000 2.370 229 V HA 0.622 4.742 4.120 -0.001 0.000 0.283 229 V C -0.885 174.903 176.094 -0.511 0.000 1.023 229 V CA -0.030 62.049 62.300 -0.368 0.000 0.857 229 V CB 0.476 32.174 31.823 -0.209 0.000 0.985 229 V HN 0.624 nan 8.190 nan 0.000 0.443 230 F N 3.135 123.053 119.950 -0.054 0.000 2.523 230 F HA 0.752 5.278 4.527 -0.001 0.000 0.329 230 F C 0.082 175.819 175.800 -0.105 0.000 1.061 230 F CA -0.986 56.982 58.000 -0.054 0.000 0.967 230 F CB 2.017 41.001 39.000 -0.026 0.000 1.218 230 F HN 0.151 nan 8.300 nan 0.000 0.480 231 V N 0.568 120.518 119.914 0.059 0.000 2.680 231 V HA 0.655 4.775 4.120 -0.001 0.000 0.309 231 V C 0.421 176.494 176.094 -0.034 0.000 1.052 231 V CA -0.232 61.977 62.300 -0.152 0.000 0.908 231 V CB 1.135 32.562 31.823 -0.661 0.000 1.001 231 V HN 1.000 nan 8.190 nan 0.000 0.431 232 G N 3.143 111.919 108.800 -0.041 0.000 2.176 232 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.253 232 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.253 232 G C 0.954 175.887 174.900 0.056 0.000 0.979 232 G CA 1.109 46.223 45.100 0.024 0.000 0.641 232 G HN 1.071 nan 8.290 nan 0.000 0.530 233 T N -1.703 112.880 114.554 0.048 0.000 2.788 233 T HA 0.124 4.473 4.350 -0.001 0.000 0.268 233 T C 2.472 177.225 174.700 0.088 0.000 1.044 233 T CA 1.870 63.999 62.100 0.048 0.000 1.139 233 T CB -0.597 68.284 68.868 0.021 0.000 0.867 233 T HN 1.230 nan 8.240 nan 0.000 0.454 234 G N 1.530 110.368 108.800 0.062 0.000 2.408 234 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.217 234 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.217 234 G C 1.337 176.321 174.900 0.140 0.000 1.150 234 G CA 0.830 45.977 45.100 0.079 0.000 0.776 234 G HN 0.482 nan 8.290 nan 0.000 0.542 235 D N 0.300 120.765 120.400 0.109 0.000 2.117 235 D HA -0.077 4.562 4.640 -0.001 0.000 0.198 235 D C 2.395 178.763 176.300 0.112 0.000 0.982 235 D CA 0.519 54.584 54.000 0.109 0.000 0.828 235 D CB -0.275 40.580 40.800 0.092 0.000 0.967 235 D HN 0.265 nan 8.370 nan 0.000 0.464 236 L N 0.275 121.568 121.223 0.116 0.000 2.056 236 L HA -0.078 4.262 4.340 -0.001 0.000 0.207 236 L C 2.126 179.060 176.870 0.107 0.000 1.078 236 L CA 1.311 56.209 54.840 0.097 0.000 0.749 236 L CB -0.868 41.242 42.059 0.084 0.000 0.901 236 L HN -0.078 nan 8.230 nan 0.000 0.433 237 F N 0.509 120.471 119.950 0.019 0.000 2.069 237 F HA -0.239 4.287 4.527 -0.001 0.000 0.298 237 F C 2.339 178.152 175.800 0.022 0.000 1.113 237 F CA 2.065 60.081 58.000 0.026 0.000 1.214 237 F CB -0.631 38.382 39.000 0.021 0.000 0.978 237 F HN 0.160 nan 8.300 nan 0.000 0.474 238 A N 0.320 123.261 122.820 0.201 0.000 1.908 238 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 238 A C 2.376 179.917 177.584 -0.072 0.000 1.181 238 A CA 1.919 54.003 52.037 0.077 0.000 0.627 238 A CB -1.598 17.479 19.000 0.128 0.000 0.818 238 A HN 0.553 nan 8.150 nan 0.000 0.445 239 A N -0.642 122.135 122.820 -0.071 0.000 1.898 239 A HA -0.093 4.226 4.320 -0.001 0.000 0.216 239 A C 2.259 179.687 177.584 -0.260 0.000 1.181 239 A CA 1.785 53.727 52.037 -0.158 0.000 0.620 239 A CB -0.499 18.441 19.000 -0.101 0.000 0.819 239 A HN 0.526 nan 8.150 nan 0.000 0.442 240 M N -1.297 118.180 119.600 -0.206 0.000 2.254 240 M HA -0.035 4.444 4.480 -0.001 0.000 0.265 240 M C 2.128 178.312 176.300 -0.193 0.000 1.066 240 M CA 0.966 56.140 55.300 -0.211 0.000 1.123 240 M CB -0.299 32.278 32.600 -0.038 0.000 1.388 240 M HN 0.450 nan 8.290 nan 0.000 0.425 241 L N 0.785 121.854 121.223 -0.257 0.000 2.083 241 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 241 L C 2.122 178.920 176.870 -0.119 0.000 1.083 241 L CA 1.515 56.243 54.840 -0.187 0.000 0.752 241 L CB -0.594 41.280 42.059 -0.307 0.000 0.899 241 L HN 0.252 nan 8.230 nan 0.000 0.433 242 L N -0.781 120.310 121.223 -0.220 0.000 1.989 242 L HA -0.237 4.103 4.340 -0.001 0.000 0.211 242 L C 2.523 179.140 176.870 -0.423 0.000 1.071 242 L CA 1.804 56.461 54.840 -0.305 0.000 0.749 242 L CB -0.536 41.246 42.059 -0.461 0.000 0.890 242 L HN 0.355 nan 8.230 nan 0.000 0.431 243 A N -0.491 121.950 122.820 -0.631 0.000 1.883 243 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 243 A C 1.857 179.258 177.584 -0.306 0.000 1.186 243 A CA 2.035 53.656 52.037 -0.693 0.000 0.624 243 A CB -1.363 17.093 19.000 -0.907 0.000 0.822 243 A HN 0.717 nan 8.150 nan 0.000 0.444 244 W N 0.360 121.661 121.300 0.001 0.000 2.436 244 W HA -0.071 4.588 4.660 -0.001 0.000 0.284 244 W C 2.711 179.307 176.519 0.129 0.000 1.225 244 W CA 1.356 58.757 57.345 0.093 0.000 1.271 244 W CB -0.384 29.122 29.460 0.076 0.000 1.114 244 W HN 0.497 nan 8.180 nan 0.000 0.559 245 T N -3.354 111.360 114.554 0.267 0.000 2.951 245 T HA -0.248 4.101 4.350 -0.001 0.000 0.268 245 T C 1.416 176.258 174.700 0.236 0.000 1.073 245 T CA 1.609 63.851 62.100 0.237 0.000 1.134 245 T CB -0.616 68.362 68.868 0.184 0.000 0.884 245 T HN 0.280 nan 8.240 nan 0.000 0.479 246 H N 1.180 120.348 119.070 0.164 0.000 2.428 246 H HA 0.229 4.784 4.556 -0.001 0.000 0.296 246 H C 2.179 177.574 175.328 0.112 0.000 1.062 246 H CA 1.382 57.556 56.048 0.210 0.000 1.350 246 H CB -0.076 29.866 29.762 0.301 0.000 1.403 246 H HN 0.289 nan 8.280 nan 0.000 0.533 247 K N -0.426 119.955 120.400 -0.031 0.000 2.305 247 K HA -0.005 4.314 4.320 -0.001 0.000 0.199 247 K C -0.203 176.121 176.600 -0.459 0.000 1.047 247 K CA 0.697 56.831 56.287 -0.256 0.000 0.976 247 K CB 0.351 32.763 32.500 -0.146 0.000 0.765 247 K HN 0.433 nan 8.250 nan 0.000 0.474 248 H N -0.037 119.102 119.070 0.115 0.000 2.439 248 H HA 0.193 4.748 4.556 -0.001 0.000 0.230 248 H C -2.121 173.251 175.328 0.073 0.000 1.420 248 H CA -1.796 54.305 56.048 0.088 0.000 1.305 248 H CB 1.090 30.918 29.762 0.110 0.000 1.667 248 H HN 0.124 nan 8.280 nan 0.000 0.515 249 P HA -0.170 nan 4.420 nan 0.000 0.217 249 P C 0.673 178.029 177.300 0.093 0.000 1.151 249 P CA 1.262 64.416 63.100 0.089 0.000 0.849 249 P CB 0.586 32.309 31.700 0.037 0.000 0.787 250 N N -0.972 117.780 118.700 0.087 0.000 2.238 250 N HA 0.040 4.779 4.740 -0.001 0.000 0.222 250 N C 0.041 175.593 175.510 0.069 0.000 1.133 250 N CA 0.078 53.169 53.050 0.069 0.000 0.854 250 N CB -0.129 38.387 38.487 0.048 0.000 1.041 250 N HN 0.095 nan 8.380 nan 0.000 0.510 251 N N 1.409 120.166 118.700 0.095 0.000 2.750 251 N HA 0.095 4.834 4.740 -0.001 0.000 0.253 251 N C 0.595 176.139 175.510 0.058 0.000 1.408 251 N CA -0.322 52.764 53.050 0.060 0.000 0.780 251 N CB 0.567 39.076 38.487 0.037 0.000 1.191 251 N HN -0.051 nan 8.380 nan 0.000 0.511 252 L N 2.631 123.889 121.223 0.058 0.000 2.187 252 L HA -0.026 4.314 4.340 -0.001 0.000 0.213 252 L C 2.141 179.027 176.870 0.027 0.000 1.100 252 L CA 1.834 56.711 54.840 0.062 0.000 0.765 252 L CB -0.202 41.898 42.059 0.068 0.000 0.904 252 L HN 0.462 nan 8.230 nan 0.000 0.437 253 K N -1.157 119.242 120.400 -0.002 0.000 2.002 253 K HA -0.153 4.167 4.320 -0.001 0.000 0.209 253 K C 1.882 178.435 176.600 -0.079 0.000 1.048 253 K CA 2.050 58.318 56.287 -0.031 0.000 0.930 253 K CB -0.183 32.294 32.500 -0.038 0.000 0.714 253 K HN 0.259 nan 8.250 nan 0.000 0.438 254 V N 1.343 121.176 119.914 -0.136 0.000 2.358 254 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 254 V C 2.460 178.411 176.094 -0.237 0.000 1.047 254 V CA 1.872 64.013 62.300 -0.265 0.000 1.035 254 V CB -0.710 30.821 31.823 -0.486 0.000 0.658 254 V HN 0.527 nan 8.190 nan 0.000 0.452 255 A N -0.890 121.880 122.820 -0.083 0.000 1.892 255 A HA -0.306 4.013 4.320 -0.001 0.000 0.218 255 A C 2.344 179.925 177.584 -0.006 0.000 1.188 255 A CA 2.531 54.616 52.037 0.081 0.000 0.631 255 A CB -1.208 17.901 19.000 0.183 0.000 0.822 255 A HN 0.595 nan 8.150 nan 0.000 0.447 256 C N -0.974 118.318 119.300 -0.013 0.000 2.457 256 C HA -0.014 4.446 4.460 -0.001 0.000 0.278 256 C C 2.630 177.593 174.990 -0.046 0.000 1.309 256 C CA 0.933 59.950 59.018 -0.002 0.000 1.735 256 C CB -1.239 26.533 27.740 0.054 0.000 1.992 256 C HN 0.679 nan 8.230 nan 0.000 0.493 257 E N 0.789 120.930 120.200 -0.098 0.000 2.077 257 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 257 E C 2.155 178.643 176.600 -0.186 0.000 0.989 257 E CA 1.066 57.393 56.400 -0.122 0.000 0.800 257 E CB -0.083 29.534 29.700 -0.137 0.000 0.746 257 E HN 0.609 nan 8.360 nan 0.000 0.452 258 K N 0.042 120.245 120.400 -0.328 0.000 2.062 258 K HA -0.052 4.268 4.320 -0.001 0.000 0.205 258 K C 2.282 178.657 176.600 -0.374 0.000 1.051 258 K CA 1.392 57.353 56.287 -0.543 0.000 0.941 258 K CB -0.033 31.734 32.500 -1.222 0.000 0.719 258 K HN 0.027 nan 8.250 nan 0.000 0.440 259 T N 1.030 115.443 114.554 -0.234 0.000 2.708 259 T HA -0.104 4.246 4.350 -0.001 0.000 0.266 259 T C 2.003 176.705 174.700 0.004 0.000 1.037 259 T CA 1.182 63.257 62.100 -0.042 0.000 1.146 259 T CB -0.147 68.630 68.868 -0.152 0.000 0.865 259 T HN -0.065 nan 8.240 nan 0.000 0.435 260 V N 1.454 121.389 119.914 0.035 0.000 2.427 260 V HA -0.142 3.977 4.120 -0.001 0.000 0.248 260 V C 2.699 178.816 176.094 0.037 0.000 1.051 260 V CA 1.623 63.989 62.300 0.109 0.000 1.048 260 V CB -0.735 31.155 31.823 0.111 0.000 0.666 260 V HN 0.427 nan 8.190 nan 0.000 0.456 261 S N 0.425 116.106 115.700 -0.032 0.000 2.356 261 S HA -0.184 4.285 4.470 -0.001 0.000 0.223 261 S C 2.266 176.855 174.600 -0.018 0.000 1.032 261 S CA 1.461 59.613 58.200 -0.080 0.000 1.005 261 S CB -0.530 62.633 63.200 -0.063 0.000 0.867 261 S HN 0.652 nan 8.310 nan 0.000 0.449 262 A N 1.223 124.098 122.820 0.092 0.000 1.908 262 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 262 A C 2.118 179.778 177.584 0.127 0.000 1.181 262 A CA 1.892 54.041 52.037 0.186 0.000 0.627 262 A CB -0.645 18.474 19.000 0.197 0.000 0.818 262 A HN 0.408 nan 8.150 nan 0.000 0.445 263 M N -0.920 118.737 119.600 0.095 0.000 2.080 263 M HA -0.177 4.303 4.480 -0.001 0.000 0.260 263 M C 2.067 178.377 176.300 0.017 0.000 1.068 263 M CA 2.169 57.514 55.300 0.074 0.000 1.109 263 M CB -0.795 31.890 32.600 0.142 0.000 1.342 263 M HN 0.681 nan 8.290 nan 0.000 0.405 264 H N -1.190 117.818 119.070 -0.104 0.000 2.319 264 H HA -0.203 4.353 4.556 -0.001 0.000 0.299 264 H C 1.974 177.202 175.328 -0.166 0.000 1.092 264 H CA 2.270 58.215 56.048 -0.171 0.000 1.302 264 H CB -0.151 29.452 29.762 -0.265 0.000 1.373 264 H HN 0.479 nan 8.280 nan 0.000 0.497 265 H N -0.234 118.868 119.070 0.053 0.000 2.353 265 H HA -0.092 4.464 4.556 -0.001 0.000 0.300 265 H C 2.762 178.044 175.328 -0.077 0.000 1.090 265 H CA 1.330 57.372 56.048 -0.010 0.000 1.327 265 H CB -0.362 29.434 29.762 0.056 0.000 1.383 265 H HN 0.214 nan 8.280 nan 0.000 0.508 266 V N 1.355 121.295 119.914 0.044 0.000 2.358 266 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 266 V C 2.855 178.860 176.094 -0.149 0.000 1.047 266 V CA 1.265 63.542 62.300 -0.038 0.000 1.035 266 V CB -0.638 31.160 31.823 -0.041 0.000 0.658 266 V HN 0.233 nan 8.190 nan 0.000 0.452 267 L N -0.595 120.485 121.223 -0.240 0.000 2.056 267 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 267 L C 2.801 179.533 176.870 -0.231 0.000 1.078 267 L CA 1.266 55.871 54.840 -0.392 0.000 0.749 267 L CB -0.656 41.141 42.059 -0.437 0.000 0.901 267 L HN 0.327 nan 8.230 nan 0.000 0.433 268 Q N -0.089 119.567 119.800 -0.240 0.000 2.084 268 Q HA -0.226 4.114 4.340 -0.001 0.000 0.202 268 Q C 2.253 178.214 176.000 -0.066 0.000 0.978 268 Q CA 1.483 57.179 55.803 -0.177 0.000 0.844 268 Q CB -0.343 28.225 28.738 -0.284 0.000 0.898 268 Q HN 0.449 nan 8.270 nan 0.000 0.426 269 R N 0.053 120.524 120.500 -0.049 0.000 2.092 269 R HA -0.093 4.246 4.340 -0.001 0.000 0.231 269 R C 2.032 178.336 176.300 0.007 0.000 1.119 269 R CA 1.658 57.752 56.100 -0.010 0.000 0.970 269 R CB -0.010 30.289 30.300 -0.002 0.000 0.864 269 R HN 0.161 nan 8.270 nan 0.000 0.440 270 T N 1.245 115.798 114.554 -0.003 0.000 2.737 270 T HA -0.136 4.214 4.350 -0.001 0.000 0.265 270 T C 1.670 176.457 174.700 0.145 0.000 1.038 270 T CA 1.333 63.472 62.100 0.065 0.000 1.144 270 T CB -0.193 68.701 68.868 0.043 0.000 0.866 270 T HN 0.180 nan 8.240 nan 0.000 0.434 271 I N 1.138 121.812 120.570 0.174 0.000 2.252 271 I HA -0.077 4.092 4.170 -0.001 0.000 0.245 271 I C 2.101 178.265 176.117 0.079 0.000 1.102 271 I CA 1.467 62.873 61.300 0.176 0.000 1.385 271 I CB -0.242 37.883 38.000 0.207 0.000 1.064 271 I HN 0.087 nan 8.210 nan 0.000 0.414 272 K N -0.492 119.938 120.400 0.050 0.000 2.032 272 K HA -0.193 4.126 4.320 -0.001 0.000 0.209 272 K C 2.249 178.867 176.600 0.031 0.000 1.048 272 K CA 1.871 58.176 56.287 0.029 0.000 0.927 272 K CB -0.604 31.906 32.500 0.017 0.000 0.712 272 K HN 0.406 nan 8.250 nan 0.000 0.441 273 C N 0.609 119.932 119.300 0.037 0.000 2.429 273 C HA -0.070 4.390 4.460 -0.001 0.000 0.277 273 C C 2.941 177.954 174.990 0.038 0.000 1.262 273 C CA 0.760 59.799 59.018 0.036 0.000 1.733 273 C CB -0.921 26.842 27.740 0.039 0.000 2.010 273 C HN 0.554 nan 8.230 nan 0.000 0.483 274 A N 0.691 123.541 122.820 0.051 0.000 1.883 274 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 274 A C 2.150 179.745 177.584 0.018 0.000 1.186 274 A CA 1.718 53.778 52.037 0.039 0.000 0.624 274 A CB -0.474 18.553 19.000 0.045 0.000 0.822 274 A HN 0.699 nan 8.150 nan 0.000 0.444 275 K N -0.466 119.944 120.400 0.017 0.000 2.211 275 K HA 0.033 4.352 4.320 -0.001 0.000 0.203 275 K C 2.154 178.759 176.600 0.008 0.000 1.050 275 K CA 0.881 57.172 56.287 0.007 0.000 0.945 275 K CB -0.228 32.276 32.500 0.006 0.000 0.732 275 K HN 0.454 nan 8.250 nan 0.000 0.451 276 A N 1.516 124.344 122.820 0.013 0.000 1.968 276 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 276 A C 1.736 179.327 177.584 0.011 0.000 1.169 276 A CA 1.153 53.197 52.037 0.012 0.000 0.638 276 A CB 0.011 19.020 19.000 0.014 0.000 0.812 276 A HN 0.044 nan 8.150 nan 0.000 0.446 277 K N 0.820 121.228 120.400 0.014 0.000 2.361 277 K HA 0.042 4.362 4.320 -0.001 0.000 0.196 277 K C 0.887 177.492 176.600 0.009 0.000 1.039 277 K CA 0.753 57.048 56.287 0.014 0.000 1.001 277 K CB -0.167 32.345 32.500 0.020 0.000 0.795 277 K HN 0.600 nan 8.250 nan 0.000 0.495 278 S N 0.135 115.838 115.700 0.005 0.000 2.610 278 S HA 0.495 4.964 4.470 -0.001 0.000 0.273 278 S C 0.684 175.283 174.600 -0.001 0.000 1.274 278 S CA -0.715 57.484 58.200 -0.001 0.000 1.023 278 S CB 1.617 64.812 63.200 -0.008 0.000 0.962 278 S HN 0.171 nan 8.310 nan 0.000 0.523 279 G N 0.531 109.330 108.800 -0.002 0.000 2.664 279 G HA2 0.245 4.204 3.960 -0.001 0.000 0.242 279 G HA3 0.245 4.204 3.960 -0.001 0.000 0.242 279 G C -0.378 174.520 174.900 -0.004 0.000 1.225 279 G CA -0.679 44.420 45.100 -0.002 0.000 0.849 279 G HN 0.841 nan 8.290 nan 0.000 0.581 280 E N -0.260 119.938 120.200 -0.003 0.000 2.415 280 E HA 0.312 4.661 4.350 -0.001 0.000 0.263 280 E C 1.230 177.826 176.600 -0.006 0.000 0.995 280 E CA 0.917 57.315 56.400 -0.004 0.000 0.915 280 E CB 0.482 30.180 29.700 -0.003 0.000 0.951 280 E HN 0.920 nan 8.360 nan 0.000 0.449 281 G N 2.125 110.921 108.800 -0.008 0.000 2.225 281 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.267 281 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.267 281 G C 0.027 174.920 174.900 -0.012 0.000 1.024 281 G CA 0.274 45.368 45.100 -0.010 0.000 0.784 281 G HN 0.352 nan 8.290 nan 0.000 0.507 282 V N 0.766 120.672 119.914 -0.013 0.000 2.459 282 V HA 0.437 4.556 4.120 -0.001 0.000 0.295 282 V C 0.489 176.569 176.094 -0.023 0.000 1.029 282 V CA -1.439 60.851 62.300 -0.016 0.000 0.874 282 V CB 1.882 33.697 31.823 -0.013 0.000 0.985 282 V HN 0.205 nan 8.190 nan 0.000 0.438 283 K N 4.451 124.833 120.400 -0.030 0.000 2.368 283 K HA 0.297 4.616 4.320 -0.001 0.000 0.282 283 K C -2.395 174.177 176.600 -0.046 0.000 1.035 283 K CA -1.423 54.839 56.287 -0.042 0.000 0.973 283 K CB 0.782 33.253 32.500 -0.049 0.000 0.957 283 K HN 0.396 nan 8.250 nan 0.000 0.474 284 P HA -0.035 nan 4.420 nan 0.000 0.266 284 P C -0.164 177.091 177.300 -0.074 0.000 1.195 284 P CA 0.022 63.090 63.100 -0.053 0.000 0.768 284 P CB 0.567 32.234 31.700 -0.055 0.000 0.838 285 S N 3.269 118.928 115.700 -0.068 0.000 2.669 285 S HA 0.371 4.841 4.470 -0.001 0.000 0.270 285 S C -1.549 172.966 174.600 -0.141 0.000 1.225 285 S CA -1.136 57.006 58.200 -0.096 0.000 0.991 285 S CB 0.530 63.684 63.200 -0.076 0.000 0.987 285 S HN 0.294 nan 8.310 nan 0.000 0.552 286 P HA -0.101 nan 4.420 nan 0.000 0.218 286 P C 1.460 178.553 177.300 -0.346 0.000 1.148 286 P CA 1.765 64.685 63.100 -0.300 0.000 0.822 286 P CB -0.375 31.065 31.700 -0.434 0.000 0.784 287 A N 0.362 122.958 122.820 -0.374 0.000 1.933 287 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 287 A C 2.268 179.870 177.584 0.030 0.000 1.175 287 A CA 1.565 53.554 52.037 -0.081 0.000 0.628 287 A CB -1.314 17.733 19.000 0.078 0.000 0.814 287 A HN 0.245 nan 8.150 nan 0.000 0.444 288 Q N -0.878 118.919 119.800 -0.005 0.000 2.378 288 Q HA 0.182 4.521 4.340 -0.001 0.000 0.205 288 Q C 1.236 177.269 176.000 0.054 0.000 0.954 288 Q CA 0.485 56.306 55.803 0.028 0.000 0.901 288 Q CB -0.040 28.702 28.738 0.006 0.000 0.981 288 Q HN 0.634 nan 8.270 nan 0.000 0.483 289 L N 0.694 121.943 121.223 0.044 0.000 2.607 289 L HA 0.089 4.428 4.340 -0.001 0.000 0.228 289 L C 0.245 177.257 176.870 0.236 0.000 1.123 289 L CA -0.226 54.678 54.840 0.107 0.000 0.890 289 L CB 0.236 42.272 42.059 -0.040 0.000 1.103 289 L HN 0.071 nan 8.230 nan 0.000 0.468 290 E N 1.617 121.951 120.200 0.223 0.000 2.452 290 E HA 0.043 4.393 4.350 -0.001 0.000 0.261 290 E C 0.032 176.792 176.600 0.266 0.000 0.987 290 E CA 0.140 56.723 56.400 0.305 0.000 0.926 290 E CB 0.844 30.733 29.700 0.316 0.000 0.934 290 E HN 0.218 nan 8.360 nan 0.000 0.452 291 L N 3.369 124.741 121.223 0.247 0.000 2.559 291 L HA -0.068 4.271 4.340 -0.001 0.000 0.282 291 L C 1.224 178.054 176.870 -0.067 0.000 1.232 291 L CA 0.312 55.182 54.840 0.050 0.000 0.885 291 L CB 0.096 42.135 42.059 -0.034 0.000 1.131 291 L HN 0.103 nan 8.230 nan 0.000 0.498 292 R N 3.557 124.012 120.500 -0.075 0.000 3.266 292 R HA 0.062 4.401 4.340 -0.001 0.000 0.224 292 R C 0.649 176.840 176.300 -0.182 0.000 1.525 292 R CA -0.260 55.783 56.100 -0.094 0.000 1.364 292 R CB 0.072 30.355 30.300 -0.029 0.000 1.276 292 R HN 0.662 nan 8.270 nan 0.000 0.660 293 M N 1.257 120.611 119.600 -0.410 0.000 2.062 293 M HA -0.137 4.342 4.480 -0.001 0.000 0.259 293 M C 1.700 177.850 176.300 -0.249 0.000 1.076 293 M CA 1.882 56.926 55.300 -0.428 0.000 1.122 293 M CB -0.345 31.652 32.600 -1.006 0.000 1.312 293 M HN 0.179 nan 8.290 nan 0.000 0.412 294 V N 0.304 119.971 119.914 -0.413 0.000 2.332 294 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 294 V C 2.185 178.237 176.094 -0.069 0.000 1.055 294 V CA 2.020 64.103 62.300 -0.362 0.000 1.038 294 V CB -0.968 30.664 31.823 -0.317 0.000 0.651 294 V HN 0.562 nan 8.190 nan 0.000 0.450 295 Q N -0.421 119.346 119.800 -0.055 0.000 2.436 295 Q HA -0.006 4.333 4.340 -0.001 0.000 0.209 295 Q C 1.932 177.949 176.000 0.027 0.000 0.965 295 Q CA 0.928 56.730 55.803 -0.002 0.000 0.910 295 Q CB -0.099 28.634 28.738 -0.009 0.000 0.980 295 Q HN 0.518 nan 8.270 nan 0.000 0.491 296 S N -0.144 115.583 115.700 0.044 0.000 2.572 296 S HA 0.094 4.564 4.470 -0.001 0.000 0.228 296 S C 1.218 175.888 174.600 0.116 0.000 0.963 296 S CA -0.316 57.923 58.200 0.066 0.000 0.939 296 S CB 0.162 63.393 63.200 0.052 0.000 0.804 296 S HN 0.292 nan 8.310 nan 0.000 0.480 297 K N 2.483 122.987 120.400 0.173 0.000 2.059 297 K HA -0.197 4.122 4.320 -0.001 0.000 0.212 297 K C 1.597 178.251 176.600 0.089 0.000 1.050 297 K CA 1.374 57.778 56.287 0.194 0.000 0.927 297 K CB -0.009 32.640 32.500 0.249 0.000 0.714 297 K HN 0.137 nan 8.250 nan 0.000 0.447 298 K N 0.389 120.828 120.400 0.066 0.000 2.097 298 K HA -0.117 4.203 4.320 -0.001 0.000 0.205 298 K C 1.712 178.330 176.600 0.030 0.000 1.050 298 K CA 1.267 57.577 56.287 0.038 0.000 0.938 298 K CB -0.181 32.330 32.500 0.019 0.000 0.718 298 K HN 0.304 nan 8.250 nan 0.000 0.442 299 D N 1.096 121.508 120.400 0.020 0.000 2.178 299 D HA -0.049 4.591 4.640 -0.001 0.000 0.202 299 D C 2.003 178.368 176.300 0.108 0.000 0.974 299 D CA 0.723 54.727 54.000 0.008 0.000 0.841 299 D CB -0.102 40.697 40.800 -0.002 0.000 0.953 299 D HN 0.179 nan 8.370 nan 0.000 0.478 300 I N 0.935 121.574 120.570 0.115 0.000 2.286 300 I HA -0.184 3.986 4.170 -0.001 0.000 0.245 300 I C 2.212 178.442 176.117 0.188 0.000 1.104 300 I CA 0.921 62.307 61.300 0.145 0.000 1.397 300 I CB -0.102 37.941 38.000 0.071 0.000 1.072 300 I HN -0.068 nan 8.210 nan 0.000 0.417 301 E N -0.242 120.029 120.200 0.119 0.000 2.077 301 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 301 E C 0.895 177.642 176.600 0.245 0.000 0.989 301 E CA 1.086 57.567 56.400 0.135 0.000 0.800 301 E CB 0.057 29.796 29.700 0.064 0.000 0.746 301 E HN 0.143 nan 8.360 nan 0.000 0.452 302 S N 0.826 116.630 115.700 0.173 0.000 2.356 302 S HA 0.189 4.659 4.470 -0.001 0.000 0.171 302 S C -2.745 171.892 174.600 0.061 0.000 1.399 302 S CA -1.418 56.864 58.200 0.136 0.000 1.225 302 S CB 0.749 64.001 63.200 0.087 0.000 1.271 302 S HN -0.065 nan 8.310 nan 0.000 0.427 303 P HA 0.242 nan 4.420 nan 0.000 0.276 303 P C -0.404 176.924 177.300 0.047 0.000 1.235 303 P CA -0.198 62.946 63.100 0.073 0.000 0.772 303 P CB 0.622 32.409 31.700 0.145 0.000 0.871 304 E N 2.745 122.980 120.200 0.059 0.000 2.376 304 E HA 0.122 4.471 4.350 -0.001 0.000 0.266 304 E C 0.416 177.124 176.600 0.180 0.000 1.009 304 E CA -0.292 56.164 56.400 0.093 0.000 0.902 304 E CB 0.466 30.209 29.700 0.071 0.000 0.972 304 E HN 0.341 nan 8.360 nan 0.000 0.439 305 I N 4.233 124.825 120.570 0.037 0.000 2.517 305 I HA -0.080 4.089 4.170 -0.001 0.000 0.285 305 I C 1.354 177.455 176.117 -0.027 0.000 1.106 305 I CA 0.311 61.598 61.300 -0.021 0.000 1.402 305 I CB 0.129 38.089 38.000 -0.067 0.000 1.399 305 I HN 0.269 nan 8.210 nan 0.000 0.535 306 V N 5.223 125.086 119.914 -0.086 0.000 3.346 306 V HA 0.313 4.432 4.120 -0.001 0.000 0.309 306 V C 0.062 176.060 176.094 -0.160 0.000 1.457 306 V CA -0.232 61.980 62.300 -0.147 0.000 1.069 306 V CB 0.214 31.858 31.823 -0.298 0.000 0.944 306 V HN 0.473 nan 8.190 nan 0.000 0.449 307 V N -1.974 117.869 119.914 -0.119 0.000 2.925 307 V HA 0.698 4.817 4.120 -0.001 0.000 0.311 307 V C -1.036 175.014 176.094 -0.073 0.000 1.104 307 V CA -0.607 61.639 62.300 -0.091 0.000 0.954 307 V CB 1.893 33.672 31.823 -0.075 0.000 1.022 307 V HN 0.389 nan 8.190 nan 0.000 0.427 308 Q N 2.323 122.085 119.800 -0.064 0.000 2.330 308 Q HA 0.783 5.122 4.340 -0.001 0.000 0.269 308 Q C -0.433 175.537 176.000 -0.051 0.000 1.022 308 Q CA -0.609 55.158 55.803 -0.059 0.000 0.796 308 Q CB 1.996 30.701 28.738 -0.056 0.000 1.271 308 Q HN 1.322 nan 8.270 nan 0.000 0.450 309 A N 2.717 125.510 122.820 -0.045 0.000 2.331 309 A HA 0.453 4.772 4.320 -0.001 0.000 0.283 309 A C -0.019 177.546 177.584 -0.032 0.000 1.142 309 A CA -0.233 51.785 52.037 -0.032 0.000 0.812 309 A CB 0.964 19.950 19.000 -0.024 0.000 1.074 309 A HN 0.708 nan 8.150 nan 0.000 0.497 310 T N 1.034 115.571 114.554 -0.029 0.000 2.837 310 T HA 0.492 4.841 4.350 -0.001 0.000 0.285 310 T C -0.280 174.410 174.700 -0.017 0.000 0.984 310 T CA -0.541 61.543 62.100 -0.027 0.000 1.049 310 T CB 0.509 69.358 68.868 -0.031 0.000 0.947 310 T HN 0.517 nan 8.240 nan 0.000 0.472 311 V N 6.362 126.267 119.914 -0.015 0.000 2.488 311 V HA 0.308 4.428 4.120 -0.001 0.000 0.277 311 V C 0.696 176.787 176.094 -0.006 0.000 1.046 311 V CA -0.448 61.848 62.300 -0.008 0.000 0.986 311 V CB 0.333 32.151 31.823 -0.009 0.000 0.989 311 V HN 0.807 nan 8.190 nan 0.000 0.475 312 L N 0.000 121.223 121.223 0.000 0.000 2.949 312 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 312 L CA 0.000 54.841 54.840 0.001 0.000 0.813 312 L CB 0.000 42.062 42.059 0.006 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502