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 2fwr_1_B DATA FIRST_RESID 21 DATA SEQUENCE MQMIAEIYYE RGTIVVKGDA HVPHAKFDSR SGTYRALAFR YRDIIEYFES DATA SEQUENCE NGIEFVDNAA DPIPTPYFDA EISLRDYQEK ALERWLVDKR GCIVLPTGSG DATA SEQUENCE KTHVAMAAIN ELSTPTLIVV PTLALAEQWK ERLGIFGEEY VGEFSGRIKE DATA SEQUENCE LKPLTVSTYD SAYVNAEKLG NRFMLLIFDE VHHLPAESYV QIAQMSIAPF DATA SEQUENCE RLGLTATFER EDGRHEILKE VVGGKVFELF PDSLAGKHXX KYTIKRIFVP DATA SEQUENCE LAEDERVEYE KREKVYKQFL RARGITXRRA EDFNKIVMXX XXXXXXYEAL DATA SEQUENCE RAWEEARRIA FNSKNKIRKL REILERHRKD KIIIFTRHNE LVYRISKVFL DATA SEQUENCE IPAITHRTSR EEREEILEGF RTGRFRAIVS SQVLDEGIDV PDANVGVIMS DATA SEQUENCE GSGSAREYIQ RLGRILRPSK GKKEAVLYEL ISRG 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 21 M HA 0.000 nan 4.480 nan 0.000 0.227 21 M C 0.000 176.321 176.300 0.035 0.000 1.140 21 M CA 0.000 55.325 55.300 0.041 0.000 0.988 21 M CB 0.000 32.624 32.600 0.039 0.000 1.302 22 Q N 1.287 121.105 119.800 0.031 0.000 2.403 22 Q HA 0.252 4.594 4.340 0.003 0.000 0.203 22 Q C 0.997 177.013 176.000 0.027 0.000 0.932 22 Q CA 0.332 56.149 55.803 0.023 0.000 0.945 22 Q CB -0.288 28.460 28.738 0.016 0.000 1.045 22 Q HN 0.869 nan 8.270 nan 0.000 0.511 23 M N -0.012 119.611 119.600 0.040 0.000 2.087 23 M HA -0.174 4.308 4.480 0.003 0.000 0.177 23 M C -0.564 175.756 176.300 0.034 0.000 0.824 23 M CA 0.716 56.045 55.300 0.048 0.000 0.526 23 M CB -0.977 31.660 32.600 0.063 0.000 1.064 23 M HN 0.245 nan 8.290 nan 0.000 0.900 24 I N 2.617 123.201 120.570 0.023 0.000 3.688 24 I HA 0.284 4.456 4.170 0.003 0.000 0.307 24 I C 1.176 177.295 176.117 0.004 0.000 1.287 24 I CA 0.469 61.771 61.300 0.003 0.000 1.192 24 I CB -0.988 37.007 38.000 -0.008 0.000 1.043 24 I HN 0.962 nan 8.210 nan 0.000 0.442 25 A N 1.790 124.625 122.820 0.026 0.000 2.435 25 A HA -0.196 4.126 4.320 0.003 0.000 0.686 25 A C 0.105 177.742 177.584 0.088 0.000 0.139 25 A CA 0.602 52.659 52.037 0.033 0.000 0.030 25 A CB -0.320 18.638 19.000 -0.070 0.000 3.973 25 A HN 0.593 nan 8.150 nan 0.000 0.548 26 E N 0.686 120.977 120.200 0.151 0.000 2.354 26 E HA 0.620 4.972 4.350 0.003 0.000 0.283 26 E C -0.880 175.896 176.600 0.293 0.000 0.938 26 E CA -0.197 56.337 56.400 0.223 0.000 0.777 26 E CB 1.320 31.136 29.700 0.193 0.000 1.222 26 E HN 1.526 nan 8.360 nan 0.000 0.423 27 I N 1.375 122.148 120.570 0.337 0.000 2.509 27 I HA 0.717 4.889 4.170 0.003 0.000 0.293 27 I C -1.336 175.008 176.117 0.379 0.000 1.020 27 I CA -0.852 60.636 61.300 0.313 0.000 1.088 27 I CB 1.412 39.585 38.000 0.287 0.000 1.267 27 I HN 0.538 nan 8.210 nan 0.000 0.430 28 Y N 3.727 124.122 120.300 0.160 0.000 2.615 28 Y HA 0.619 5.171 4.550 0.002 0.000 0.341 28 Y C -1.901 174.096 175.900 0.161 0.000 1.089 28 Y CA -1.635 56.557 58.100 0.154 0.000 1.049 28 Y CB 0.965 39.492 38.460 0.111 0.000 1.296 28 Y HN 0.676 nan 8.280 nan 0.000 0.470 29 Y N 1.805 122.176 120.300 0.119 0.000 2.323 29 Y HA 0.535 5.087 4.550 0.004 0.000 0.331 29 Y C -0.513 175.406 175.900 0.032 0.000 1.092 29 Y CA -0.689 57.409 58.100 -0.002 0.000 1.150 29 Y CB 1.537 39.994 38.460 -0.006 0.000 1.200 29 Y HN 0.866 nan 8.280 nan 0.000 0.472 30 E N 6.396 126.263 120.200 -0.555 0.000 2.761 30 E HA 0.273 4.625 4.350 0.003 0.000 0.266 30 E C -0.904 175.378 176.600 -0.529 0.000 1.097 30 E CA -0.594 55.589 56.400 -0.362 0.000 0.773 30 E CB 0.308 29.891 29.700 -0.196 0.000 1.453 30 E HN 0.835 nan 8.360 nan 0.000 0.388 31 R N 2.423 122.574 120.500 -0.582 0.000 3.079 31 R HA -0.250 4.092 4.340 0.003 0.000 0.254 31 R C 0.605 176.699 176.300 -0.344 0.000 0.900 31 R CA 1.021 56.925 56.100 -0.328 0.000 0.641 31 R CB -1.618 28.599 30.300 -0.138 0.000 1.307 31 R HN 1.028 nan 8.270 nan 0.000 0.477 32 G N -0.944 107.577 108.800 -0.464 0.000 2.199 32 G HA2 -0.357 3.605 3.960 0.003 0.000 0.254 32 G HA3 -0.357 3.605 3.960 0.003 0.000 0.254 32 G C 0.067 174.860 174.900 -0.179 0.000 0.982 32 G CA 0.709 45.721 45.100 -0.147 0.000 0.632 32 G HN 1.023 nan 8.290 nan 0.000 0.529 33 T N -1.648 112.676 114.554 -0.384 0.000 2.901 33 T HA 0.782 5.134 4.350 0.003 0.000 0.293 33 T C -0.479 174.045 174.700 -0.292 0.000 1.084 33 T CA -1.048 60.900 62.100 -0.254 0.000 1.008 33 T CB 2.634 71.377 68.868 -0.208 0.000 1.170 33 T HN 0.354 nan 8.240 nan 0.000 0.509 34 I N 2.077 122.545 120.570 -0.170 0.000 2.377 34 I HA 0.521 4.693 4.170 0.003 0.000 0.293 34 I C -0.373 175.624 176.117 -0.200 0.000 0.987 34 I CA -0.970 60.257 61.300 -0.121 0.000 1.185 34 I CB 1.676 39.663 38.000 -0.021 0.000 1.341 34 I HN 0.568 nan 8.210 nan 0.000 0.455 35 V N 6.899 126.624 119.914 -0.315 0.000 2.555 35 V HA 0.547 4.669 4.120 0.003 0.000 0.302 35 V C -0.133 175.861 176.094 -0.166 0.000 1.038 35 V CA -0.733 61.347 62.300 -0.367 0.000 0.887 35 V CB 2.532 33.853 31.823 -0.837 0.000 0.991 35 V HN 0.424 nan 8.190 nan 0.000 0.434 36 V N 4.521 124.435 119.914 0.001 0.000 2.531 36 V HA 0.536 4.658 4.120 0.003 0.000 0.301 36 V C -0.435 175.777 176.094 0.197 0.000 1.034 36 V CA -0.882 61.498 62.300 0.134 0.000 0.865 36 V CB 1.929 33.832 31.823 0.133 0.000 0.995 36 V HN 0.893 nan 8.190 nan 0.000 0.424 37 K N 2.653 123.182 120.400 0.216 0.000 2.376 37 K HA 0.719 5.041 4.320 0.003 0.000 0.257 37 K C 0.583 177.280 176.600 0.161 0.000 0.939 37 K CA -0.140 56.271 56.287 0.207 0.000 0.809 37 K CB 1.939 34.569 32.500 0.217 0.000 1.121 37 K HN 1.011 nan 8.250 nan 0.000 0.425 38 G N 1.827 110.708 108.800 0.136 0.000 2.154 38 G HA2 -0.165 3.797 3.960 0.003 0.000 0.186 38 G HA3 -0.165 3.797 3.960 0.003 0.000 0.186 38 G C -0.735 174.214 174.900 0.080 0.000 1.000 38 G CA -0.118 45.041 45.100 0.098 0.000 0.664 38 G HN 0.613 nan 8.290 nan 0.000 0.513 39 D N -0.967 119.465 120.400 0.052 0.000 2.726 39 D HA 0.562 5.204 4.640 0.003 0.000 0.203 39 D C 0.459 176.626 176.300 -0.220 0.000 1.297 39 D CA 0.419 54.438 54.000 0.032 0.000 0.863 39 D CB 0.858 41.763 40.800 0.175 0.000 1.669 39 D HN 0.623 nan 8.370 nan 0.000 0.561 40 A N 3.233 125.902 122.820 -0.252 0.000 2.379 40 A HA 0.114 4.436 4.320 0.003 0.000 0.236 40 A C 0.529 177.723 177.584 -0.651 0.000 1.272 40 A CA 0.113 51.742 52.037 -0.681 0.000 0.886 40 A CB -0.006 18.777 19.000 -0.363 0.000 0.962 40 A HN 0.559 nan 8.150 nan 0.000 0.504 41 H N -0.541 118.393 119.070 -0.226 0.000 2.575 41 H HA 0.224 4.782 4.556 0.004 0.000 0.256 41 H C -0.687 174.477 175.328 -0.273 0.000 1.162 41 H CA -0.095 55.867 56.048 -0.144 0.000 0.969 41 H CB 0.572 30.335 29.762 0.001 0.000 1.796 41 H HN 0.151 nan 8.280 nan 0.000 0.607 42 V N 5.247 124.969 119.914 -0.320 0.000 2.488 42 V HA 0.098 4.220 4.120 0.003 0.000 0.277 42 V C -1.614 174.158 176.094 -0.536 0.000 1.046 42 V CA -1.323 60.604 62.300 -0.620 0.000 0.986 42 V CB 1.258 32.808 31.823 -0.455 0.000 0.989 42 V HN 0.212 nan 8.190 nan 0.000 0.475 43 P HA 0.019 nan 4.420 nan 0.000 0.268 43 P C 0.312 177.345 177.300 -0.444 0.000 1.208 43 P CA 0.415 63.156 63.100 -0.598 0.000 0.777 43 P CB 0.312 31.605 31.700 -0.678 0.000 0.875 44 H N -2.034 116.927 119.070 -0.182 0.000 4.444 44 H HA -0.211 4.347 4.556 0.003 0.000 0.136 44 H C 0.553 175.805 175.328 -0.126 0.000 0.754 44 H CA 1.422 57.376 56.048 -0.157 0.000 1.246 44 H CB -2.171 27.458 29.762 -0.221 0.000 0.823 44 H HN 0.713 nan 8.280 nan 0.000 0.476 45 A N 2.387 125.182 122.820 -0.042 0.000 2.354 45 A HA 0.448 4.770 4.320 0.003 0.000 0.281 45 A C 0.380 178.043 177.584 0.132 0.000 1.174 45 A CA -0.207 51.848 52.037 0.030 0.000 0.828 45 A CB 0.397 19.412 19.000 0.025 0.000 1.099 45 A HN 0.274 nan 8.150 nan 0.000 0.516 46 K N 2.627 123.074 120.400 0.079 0.000 2.307 46 K HA 0.284 4.606 4.320 0.003 0.000 0.263 46 K C -0.746 175.808 176.600 -0.077 0.000 0.973 46 K CA -0.434 55.878 56.287 0.042 0.000 0.846 46 K CB 1.748 34.248 32.500 -0.000 0.000 1.100 46 K HN 0.651 nan 8.250 nan 0.000 0.438 47 F N 3.162 122.841 119.950 -0.452 0.000 2.635 47 F HA -0.123 4.404 4.527 -0.000 0.000 0.379 47 F C 0.470 176.056 175.800 -0.356 0.000 1.094 47 F CA 0.638 58.190 58.000 -0.746 0.000 1.300 47 F CB 0.408 38.885 39.000 -0.872 0.000 1.035 47 F HN 0.478 nan 8.300 nan 0.000 0.581 48 D N 4.542 124.287 120.400 -1.092 0.000 2.460 48 D HA 0.142 4.784 4.640 0.003 0.000 0.232 48 D C 0.293 176.011 176.300 -0.970 0.000 1.079 48 D CA -0.161 53.400 54.000 -0.731 0.000 0.864 48 D CB 1.546 42.070 40.800 -0.461 0.000 1.048 48 D HN 0.610 nan 8.370 nan 0.000 0.523 49 S N 2.781 118.195 115.700 -0.476 0.000 2.507 49 S HA -0.145 4.327 4.470 0.003 0.000 0.235 49 S C 1.681 176.212 174.600 -0.115 0.000 0.988 49 S CA 0.469 58.599 58.200 -0.116 0.000 0.944 49 S CB 0.243 63.534 63.200 0.151 0.000 0.762 49 S HN 0.463 nan 8.310 nan 0.000 0.526 50 R N 2.050 122.453 120.500 -0.163 0.000 2.127 50 R HA 0.074 4.416 4.340 0.003 0.000 0.217 50 R C 1.973 178.210 176.300 -0.105 0.000 1.074 50 R CA 1.719 57.759 56.100 -0.101 0.000 0.991 50 R CB -0.334 29.912 30.300 -0.090 0.000 0.895 50 R HN 0.358 nan 8.270 nan 0.000 0.450 51 S N -1.802 113.792 115.700 -0.176 0.000 2.540 51 S HA 0.240 4.712 4.470 0.003 0.000 0.222 51 S C 1.040 175.555 174.600 -0.142 0.000 1.008 51 S CA 0.103 58.227 58.200 -0.126 0.000 0.939 51 S CB 0.482 63.619 63.200 -0.105 0.000 0.865 51 S HN 0.531 nan 8.310 nan 0.000 0.499 52 G N 1.736 110.363 108.800 -0.288 0.000 2.273 52 G HA2 -0.175 3.787 3.960 0.003 0.000 0.280 52 G HA3 -0.175 3.787 3.960 0.003 0.000 0.280 52 G C 0.110 174.929 174.900 -0.136 0.000 1.047 52 G CA 0.632 45.618 45.100 -0.191 0.000 0.869 52 G HN 1.513 nan 8.290 nan 0.000 0.502 53 T N -3.457 110.860 114.554 -0.394 0.000 2.843 53 T HA 0.615 4.967 4.350 0.003 0.000 0.302 53 T C -0.659 173.885 174.700 -0.261 0.000 1.232 53 T CA -1.104 60.935 62.100 -0.101 0.000 1.009 53 T CB 1.719 70.592 68.868 0.009 0.000 1.254 53 T HN 0.400 nan 8.240 nan 0.000 0.504 54 Y N 1.490 121.743 120.300 -0.078 0.000 2.316 54 Y HA 0.611 5.163 4.550 0.004 0.000 0.331 54 Y C 1.116 176.943 175.900 -0.123 0.000 1.083 54 Y CA -0.715 57.345 58.100 -0.066 0.000 1.206 54 Y CB 1.018 39.482 38.460 0.007 0.000 1.195 54 Y HN 0.741 nan 8.280 nan 0.000 0.497 55 R N 1.664 122.142 120.500 -0.037 0.000 2.686 55 R HA 0.982 5.324 4.340 0.003 0.000 0.283 55 R C -1.761 174.490 176.300 -0.080 0.000 0.978 55 R CA -1.049 54.993 56.100 -0.096 0.000 0.897 55 R CB 1.907 32.110 30.300 -0.162 0.000 1.192 55 R HN 0.659 nan 8.270 nan 0.000 0.457 56 A N 3.458 126.215 122.820 -0.106 0.000 2.479 56 A HA 0.523 4.845 4.320 0.003 0.000 0.296 56 A C -0.551 176.944 177.584 -0.148 0.000 1.121 56 A CA -1.100 50.864 52.037 -0.122 0.000 0.743 56 A CB 1.437 20.352 19.000 -0.142 0.000 1.323 56 A HN 0.699 nan 8.150 nan 0.000 0.415 57 L N 1.418 122.534 121.223 -0.178 0.000 2.490 57 L HA 0.130 4.472 4.340 0.003 0.000 0.274 57 L C 1.923 178.704 176.870 -0.147 0.000 1.201 57 L CA 0.153 54.927 54.840 -0.110 0.000 0.869 57 L CB 0.809 42.861 42.059 -0.011 0.000 1.123 57 L HN 1.016 nan 8.230 nan 0.000 0.484 58 A N 4.611 127.435 122.820 0.007 0.000 1.971 58 A HA -0.274 4.048 4.320 0.003 0.000 0.222 58 A C 1.818 179.466 177.584 0.107 0.000 1.182 58 A CA 2.256 54.343 52.037 0.083 0.000 0.649 58 A CB -0.895 18.229 19.000 0.207 0.000 0.818 58 A HN 0.873 nan 8.150 nan 0.000 0.458 59 F N -0.871 119.113 119.950 0.058 0.000 2.583 59 F HA 0.010 4.539 4.527 0.003 0.000 0.297 59 F C 1.658 177.471 175.800 0.021 0.000 1.131 59 F CA 0.851 58.883 58.000 0.054 0.000 1.467 59 F CB -0.149 38.879 39.000 0.047 0.000 1.097 59 F HN -0.026 nan 8.300 nan 0.000 0.586 60 R N -0.039 120.117 120.500 -0.573 0.000 2.313 60 R HA -0.070 4.272 4.340 0.003 0.000 0.199 60 R C 1.529 177.701 176.300 -0.213 0.000 0.958 60 R CA 0.396 56.169 56.100 -0.546 0.000 1.047 60 R CB -1.521 28.408 30.300 -0.619 0.000 0.955 60 R HN 0.567 nan 8.270 nan 0.000 0.481 61 Y N 1.936 122.127 120.300 -0.181 0.000 2.102 61 Y HA -0.359 4.192 4.550 0.003 0.000 0.280 61 Y C 2.643 178.471 175.900 -0.119 0.000 1.178 61 Y CA 2.166 60.195 58.100 -0.118 0.000 1.146 61 Y CB -0.032 38.401 38.460 -0.044 0.000 0.968 61 Y HN -0.026 nan 8.280 nan 0.000 0.504 62 R N 0.200 120.645 120.500 -0.093 0.000 2.080 62 R HA -0.193 4.149 4.340 0.003 0.000 0.236 62 R C 1.800 177.990 176.300 -0.184 0.000 1.137 62 R CA 2.181 58.185 56.100 -0.161 0.000 0.943 62 R CB -0.414 29.876 30.300 -0.018 0.000 0.846 62 R HN 0.364 nan 8.270 nan 0.000 0.431 63 D N 0.024 120.336 120.400 -0.147 0.000 2.218 63 D HA -0.108 4.534 4.640 0.003 0.000 0.204 63 D C 1.768 177.961 176.300 -0.178 0.000 0.976 63 D CA 0.994 54.928 54.000 -0.110 0.000 0.853 63 D CB 0.046 40.797 40.800 -0.082 0.000 0.939 63 D HN 0.371 nan 8.370 nan 0.000 0.481 64 I N 0.191 120.560 120.570 -0.335 0.000 2.480 64 I HA -0.146 4.026 4.170 0.003 0.000 0.251 64 I C 2.040 177.747 176.117 -0.685 0.000 1.124 64 I CA 0.207 61.148 61.300 -0.598 0.000 1.444 64 I CB 0.190 37.799 38.000 -0.651 0.000 1.098 64 I HN -0.047 nan 8.210 nan 0.000 0.428 65 I N 1.100 121.365 120.570 -0.508 0.000 2.202 65 I HA -0.230 3.942 4.170 0.003 0.000 0.242 65 I C 2.438 178.521 176.117 -0.057 0.000 1.091 65 I CA 1.696 62.802 61.300 -0.323 0.000 1.368 65 I CB -1.070 36.706 38.000 -0.375 0.000 1.058 65 I HN 0.315 nan 8.210 nan 0.000 0.410 66 E N 0.141 120.303 120.200 -0.063 0.000 2.017 66 E HA -0.287 4.065 4.350 0.003 0.000 0.193 66 E C 2.241 178.883 176.600 0.070 0.000 0.997 66 E CA 1.669 58.085 56.400 0.028 0.000 0.804 66 E CB -0.616 29.095 29.700 0.019 0.000 0.757 66 E HN 0.505 nan 8.360 nan 0.000 0.448 67 Y N 1.270 121.513 120.300 -0.095 0.000 2.151 67 Y HA -0.305 4.247 4.550 0.003 0.000 0.284 67 Y C 1.929 177.858 175.900 0.049 0.000 1.166 67 Y CA 1.412 59.473 58.100 -0.065 0.000 1.163 67 Y CB -0.466 37.901 38.460 -0.155 0.000 0.974 67 Y HN -0.065 nan 8.280 nan 0.000 0.511 68 F N 1.239 121.205 119.950 0.027 0.000 2.026 68 F HA -0.179 4.350 4.527 0.002 0.000 0.296 68 F C 2.592 178.375 175.800 -0.029 0.000 1.133 68 F CA 2.016 59.963 58.000 -0.087 0.000 1.188 68 F CB -1.283 37.603 39.000 -0.189 0.000 0.968 68 F HN 0.154 nan 8.300 nan 0.000 0.476 69 E N -0.443 119.956 120.200 0.331 0.000 2.265 69 E HA -0.143 4.209 4.350 0.003 0.000 0.196 69 E C 1.804 178.454 176.600 0.084 0.000 0.996 69 E CA 1.226 57.758 56.400 0.219 0.000 0.832 69 E CB -0.160 29.678 29.700 0.230 0.000 0.756 69 E HN 0.332 nan 8.360 nan 0.000 0.491 70 S N -0.910 114.806 115.700 0.027 0.000 2.634 70 S HA 0.129 4.601 4.470 0.003 0.000 0.221 70 S C 0.700 175.255 174.600 -0.076 0.000 0.952 70 S CA -0.132 58.060 58.200 -0.013 0.000 0.930 70 S CB 0.076 63.274 63.200 -0.004 0.000 0.780 70 S HN 0.157 nan 8.310 nan 0.000 0.498 71 N N 0.363 118.993 118.700 -0.117 0.000 2.217 71 N HA 0.292 5.034 4.740 0.003 0.000 0.239 71 N C 0.377 175.833 175.510 -0.090 0.000 1.330 71 N CA 0.028 52.978 53.050 -0.167 0.000 0.838 71 N CB 0.954 39.199 38.487 -0.403 0.000 1.287 71 N HN 0.416 nan 8.380 nan 0.000 0.498 72 G N 2.032 110.816 108.800 -0.028 0.000 2.396 72 G HA2 -0.272 3.690 3.960 0.003 0.000 0.288 72 G HA3 -0.272 3.690 3.960 0.003 0.000 0.288 72 G C -0.182 174.710 174.900 -0.013 0.000 0.926 72 G CA 0.414 45.511 45.100 -0.005 0.000 1.211 72 G HN 0.371 nan 8.290 nan 0.000 0.496 73 I N 0.506 121.087 120.570 0.019 0.000 2.330 73 I HA 0.177 4.349 4.170 0.003 0.000 0.286 73 I C 0.686 176.799 176.117 -0.006 0.000 1.025 73 I CA -0.611 60.686 61.300 -0.004 0.000 1.197 73 I CB 0.928 38.933 38.000 0.008 0.000 1.358 73 I HN 0.220 nan 8.210 nan 0.000 0.467 74 E N 6.808 126.966 120.200 -0.069 0.000 2.480 74 E HA 0.192 4.544 4.350 0.003 0.000 0.258 74 E C -0.945 175.566 176.600 -0.149 0.000 0.984 74 E CA 0.455 56.764 56.400 -0.150 0.000 0.930 74 E CB 0.492 30.118 29.700 -0.122 0.000 0.936 74 E HN 0.436 nan 8.360 nan 0.000 0.466 75 F N -0.700 119.095 119.950 -0.259 0.000 2.662 75 F HA 0.572 5.101 4.527 0.003 0.000 0.312 75 F C -1.386 174.340 175.800 -0.122 0.000 1.113 75 F CA -1.397 56.426 58.000 -0.295 0.000 0.951 75 F CB 0.758 39.347 39.000 -0.683 0.000 1.344 75 F HN 0.014 nan 8.300 nan 0.000 0.462 76 V N 1.662 121.682 119.914 0.176 0.000 2.347 76 V HA 0.232 4.354 4.120 0.003 0.000 0.280 76 V C -0.758 175.549 176.094 0.356 0.000 1.021 76 V CA -0.446 61.938 62.300 0.141 0.000 0.847 76 V CB 1.080 32.962 31.823 0.098 0.000 0.990 76 V HN 0.769 nan 8.190 nan 0.000 0.444 77 D N 4.113 124.712 120.400 0.332 0.000 2.551 77 D HA 0.090 4.732 4.640 0.003 0.000 0.223 77 D C 0.620 177.084 176.300 0.273 0.000 1.144 77 D CA 0.084 54.334 54.000 0.416 0.000 1.025 77 D CB 0.060 41.114 40.800 0.424 0.000 1.085 77 D HN 0.451 nan 8.370 nan 0.000 0.506 78 N N 1.014 119.877 118.700 0.272 0.000 2.276 78 N HA 0.183 4.925 4.740 0.003 0.000 0.212 78 N C 0.882 176.537 175.510 0.242 0.000 1.127 78 N CA 0.007 53.184 53.050 0.212 0.000 0.834 78 N CB 0.740 39.343 38.487 0.194 0.000 1.014 78 N HN 0.376 nan 8.380 nan 0.000 0.491 79 A N -0.352 122.623 122.820 0.258 0.000 1.942 79 A HA 0.501 4.823 4.320 0.003 0.000 0.209 79 A C 1.050 178.642 177.584 0.013 0.000 1.214 79 A CA 0.207 52.372 52.037 0.213 0.000 0.686 79 A CB -0.257 18.910 19.000 0.279 0.000 0.871 79 A HN 0.226 nan 8.150 nan 0.000 0.460 80 A N 0.690 123.505 122.820 -0.008 0.000 2.451 80 A HA 0.438 4.760 4.320 0.003 0.000 0.266 80 A C -0.563 176.952 177.584 -0.115 0.000 1.119 80 A CA 0.183 52.129 52.037 -0.152 0.000 0.786 80 A CB -0.070 18.894 19.000 -0.059 0.000 1.061 80 A HN 0.209 nan 8.150 nan 0.000 0.503 81 D N 3.529 123.805 120.400 -0.207 0.000 2.502 81 D HA 0.374 5.016 4.640 0.003 0.000 0.301 81 D C -2.856 173.300 176.300 -0.239 0.000 1.202 81 D CA -1.729 52.159 54.000 -0.187 0.000 0.878 81 D CB 0.799 41.475 40.800 -0.207 0.000 1.062 81 D HN 0.178 nan 8.370 nan 0.000 0.499 82 P HA 0.227 nan 4.420 nan 0.000 0.276 82 P C 0.247 177.429 177.300 -0.198 0.000 1.235 82 P CA -0.302 62.672 63.100 -0.209 0.000 0.772 82 P CB 0.846 32.468 31.700 -0.130 0.000 0.871 83 I N 6.083 126.501 120.570 -0.253 0.000 2.581 83 I HA 0.048 4.220 4.170 0.003 0.000 0.285 83 I C -1.500 174.546 176.117 -0.119 0.000 1.129 83 I CA -1.685 59.505 61.300 -0.185 0.000 1.397 83 I CB 0.168 38.048 38.000 -0.200 0.000 1.399 83 I HN 0.199 nan 8.210 nan 0.000 0.537 84 P HA 0.002 nan 4.420 nan 0.000 0.261 84 P C -0.644 176.585 177.300 -0.119 0.000 1.183 84 P CA 0.197 63.236 63.100 -0.100 0.000 0.761 84 P CB 0.425 32.081 31.700 -0.073 0.000 0.785 85 T N 5.120 119.553 114.554 -0.202 0.000 2.893 85 T HA 0.567 4.919 4.350 0.003 0.000 0.291 85 T C -1.888 172.509 174.700 -0.505 0.000 1.028 85 T CA -1.068 60.829 62.100 -0.338 0.000 0.995 85 T CB 1.578 70.248 68.868 -0.329 0.000 1.051 85 T HN 0.402 nan 8.240 nan 0.000 0.470 86 P HA 0.412 nan 4.420 nan 0.000 0.310 86 P C -1.203 175.605 177.300 -0.821 0.000 1.309 86 P CA -0.783 61.937 63.100 -0.633 0.000 0.769 86 P CB 0.986 32.393 31.700 -0.489 0.000 1.327 87 Y N -0.505 119.537 120.300 -0.429 0.000 2.452 87 Y HA 0.206 4.758 4.550 0.004 0.000 0.348 87 Y C 0.554 176.296 175.900 -0.263 0.000 0.985 87 Y CA -0.689 57.206 58.100 -0.342 0.000 1.214 87 Y CB 0.052 38.425 38.460 -0.146 0.000 1.136 87 Y HN 0.064 nan 8.280 nan 0.000 0.523 88 F N 2.255 122.268 119.950 0.105 0.000 2.529 88 F HA 0.055 4.584 4.527 0.003 0.000 0.365 88 F C 0.381 176.344 175.800 0.273 0.000 1.102 88 F CA -0.457 57.664 58.000 0.201 0.000 1.271 88 F CB 0.426 39.537 39.000 0.185 0.000 1.120 88 F HN 0.428 nan 8.300 nan 0.000 0.579 89 D N 2.161 122.860 120.400 0.499 0.000 2.421 89 D HA 0.653 5.295 4.640 0.003 0.000 0.254 89 D C -1.286 175.158 176.300 0.240 0.000 1.238 89 D CA -0.142 54.059 54.000 0.334 0.000 0.919 89 D CB 0.727 41.670 40.800 0.239 0.000 1.152 89 D HN 0.708 nan 8.370 nan 0.000 0.552 90 A N 3.372 126.298 122.820 0.177 0.000 2.594 90 A HA 0.574 4.896 4.320 0.003 0.000 0.295 90 A C -1.066 176.537 177.584 0.032 0.000 1.071 90 A CA -0.853 51.161 52.037 -0.038 0.000 0.685 90 A CB 1.504 20.226 19.000 -0.463 0.000 1.285 90 A HN 0.459 nan 8.150 nan 0.000 0.405 91 E N 1.551 121.745 120.200 -0.010 0.000 2.103 91 E HA 0.360 4.712 4.350 0.003 0.000 0.254 91 E C -1.223 175.359 176.600 -0.029 0.000 0.940 91 E CA -0.372 56.037 56.400 0.016 0.000 0.771 91 E CB 0.789 30.512 29.700 0.039 0.000 1.153 91 E HN 0.445 nan 8.360 nan 0.000 0.428 92 I N 2.769 123.335 120.570 -0.006 0.000 2.322 92 I HA -0.039 4.133 4.170 0.003 0.000 0.292 92 I C 0.577 176.674 176.117 -0.033 0.000 1.060 92 I CA 0.021 61.315 61.300 -0.010 0.000 1.309 92 I CB 0.713 38.734 38.000 0.036 0.000 1.415 92 I HN 0.245 nan 8.210 nan 0.000 0.492 93 S N 7.361 123.026 115.700 -0.057 0.000 2.465 93 S HA 0.672 5.144 4.470 0.003 0.000 0.279 93 S C -0.398 174.103 174.600 -0.165 0.000 1.201 93 S CA -0.769 57.355 58.200 -0.126 0.000 1.053 93 S CB 0.430 63.546 63.200 -0.140 0.000 0.953 93 S HN 0.452 nan 8.310 nan 0.000 0.488 94 L N 2.947 124.050 121.223 -0.200 0.000 2.346 94 L HA 0.577 4.919 4.340 0.003 0.000 0.274 94 L C 0.749 177.407 176.870 -0.354 0.000 1.007 94 L CA -0.966 53.712 54.840 -0.271 0.000 0.818 94 L CB 1.851 43.786 42.059 -0.206 0.000 1.284 94 L HN 0.634 nan 8.230 nan 0.000 0.424 95 R N 0.606 120.828 120.500 -0.463 0.000 2.580 95 R HA 0.045 4.387 4.340 0.003 0.000 0.267 95 R C 0.849 176.869 176.300 -0.466 0.000 1.125 95 R CA -0.387 55.413 56.100 -0.499 0.000 1.188 95 R CB 0.689 30.686 30.300 -0.505 0.000 1.155 95 R HN 0.737 nan 8.270 nan 0.000 0.586 96 D N 0.731 120.890 120.400 -0.402 0.000 2.123 96 D HA -0.249 4.393 4.640 0.003 0.000 0.196 96 D C 1.640 177.928 176.300 -0.021 0.000 0.992 96 D CA 1.898 55.773 54.000 -0.208 0.000 0.833 96 D CB -0.605 40.114 40.800 -0.135 0.000 0.954 96 D HN 0.710 nan 8.370 nan 0.000 0.455 97 Y N 0.425 120.722 120.300 -0.005 0.000 2.263 97 Y HA 0.091 4.643 4.550 0.003 0.000 0.292 97 Y C 2.332 178.199 175.900 -0.054 0.000 1.130 97 Y CA 0.806 58.950 58.100 0.074 0.000 1.179 97 Y CB -0.984 37.579 38.460 0.173 0.000 0.998 97 Y HN -0.055 nan 8.280 nan 0.000 0.532 98 Q N 0.262 119.687 119.800 -0.624 0.000 2.224 98 Q HA -0.162 4.180 4.340 0.003 0.000 0.203 98 Q C 1.849 177.665 176.000 -0.307 0.000 0.970 98 Q CA 1.450 56.947 55.803 -0.510 0.000 0.865 98 Q CB -0.100 28.277 28.738 -0.602 0.000 0.922 98 Q HN 0.497 nan 8.270 nan 0.000 0.445 99 E N 1.600 121.658 120.200 -0.237 0.000 2.112 99 E HA -0.167 4.185 4.350 0.003 0.000 0.190 99 E C 1.742 178.307 176.600 -0.058 0.000 0.979 99 E CA 1.181 57.506 56.400 -0.125 0.000 0.814 99 E CB 0.088 29.726 29.700 -0.104 0.000 0.762 99 E HN 0.066 nan 8.360 nan 0.000 0.460 100 K N 0.539 120.928 120.400 -0.017 0.000 2.001 100 K HA 0.038 4.360 4.320 0.003 0.000 0.208 100 K C 1.963 178.542 176.600 -0.035 0.000 1.048 100 K CA 1.723 58.064 56.287 0.090 0.000 0.932 100 K CB -0.870 31.799 32.500 0.281 0.000 0.715 100 K HN 0.117 nan 8.250 nan 0.000 0.437 101 A N 0.843 123.380 122.820 -0.472 0.000 1.927 101 A HA -0.183 4.139 4.320 0.003 0.000 0.220 101 A C 2.179 179.593 177.584 -0.283 0.000 1.185 101 A CA 2.020 53.462 52.037 -0.992 0.000 0.639 101 A CB -0.872 17.434 19.000 -1.158 0.000 0.820 101 A HN 0.428 nan 8.150 nan 0.000 0.451 102 L N -0.699 120.436 121.223 -0.147 0.000 2.109 102 L HA -0.046 4.296 4.340 0.003 0.000 0.207 102 L C 1.998 178.950 176.870 0.138 0.000 1.086 102 L CA 2.100 56.954 54.840 0.024 0.000 0.760 102 L CB -0.498 41.559 42.059 -0.004 0.000 0.910 102 L HN 0.317 nan 8.230 nan 0.000 0.437 103 E N -0.177 120.075 120.200 0.086 0.000 2.152 103 E HA -0.185 4.167 4.350 0.003 0.000 0.192 103 E C 2.314 178.990 176.600 0.127 0.000 0.983 103 E CA 0.768 57.233 56.400 0.107 0.000 0.818 103 E CB -0.244 29.507 29.700 0.084 0.000 0.758 103 E HN 0.501 nan 8.360 nan 0.000 0.467 104 R N -0.715 119.878 120.500 0.154 0.000 2.148 104 R HA -0.106 4.236 4.340 0.003 0.000 0.223 104 R C 1.925 178.341 176.300 0.194 0.000 1.088 104 R CA 1.035 57.248 56.100 0.188 0.000 0.985 104 R CB -0.149 30.333 30.300 0.304 0.000 0.880 104 R HN 0.213 nan 8.270 nan 0.000 0.451 105 W N -0.394 120.930 121.300 0.040 0.000 2.523 105 W HA -0.005 4.656 4.660 0.003 0.000 0.278 105 W C 0.886 177.427 176.519 0.036 0.000 1.236 105 W CA 0.128 57.499 57.345 0.043 0.000 1.306 105 W CB 0.092 29.565 29.460 0.022 0.000 1.101 105 W HN -0.016 nan 8.180 nan 0.000 0.577 106 L N 0.883 122.205 121.223 0.166 0.000 2.633 106 L HA -0.099 4.242 4.340 0.003 0.000 0.235 106 L C 1.969 178.745 176.870 -0.157 0.000 1.163 106 L CA 0.901 55.728 54.840 -0.023 0.000 0.859 106 L CB -1.364 40.781 42.059 0.144 0.000 0.973 106 L HN -0.043 nan 8.230 nan 0.000 0.451 107 V N -0.735 119.100 119.914 -0.131 0.000 2.255 107 V HA -0.200 3.922 4.120 0.003 0.000 0.243 107 V C 1.813 177.814 176.094 -0.156 0.000 1.038 107 V CA 1.873 64.115 62.300 -0.096 0.000 1.008 107 V CB -0.220 31.579 31.823 -0.040 0.000 0.645 107 V HN 0.376 nan 8.190 nan 0.000 0.449 108 D N -1.344 118.910 120.400 -0.242 0.000 2.423 108 D HA 0.108 4.750 4.640 0.003 0.000 0.212 108 D C 0.887 176.961 176.300 -0.377 0.000 1.060 108 D CA 0.093 53.962 54.000 -0.218 0.000 0.872 108 D CB 0.197 40.919 40.800 -0.130 0.000 1.012 108 D HN 0.372 nan 8.370 nan 0.000 0.503 109 K N 0.039 119.878 120.400 -0.935 0.000 3.069 109 K HA -0.234 4.088 4.320 0.003 0.000 0.267 109 K C 0.057 176.363 176.600 -0.491 0.000 1.082 109 K CA 0.410 55.785 56.287 -1.519 0.000 0.782 109 K CB -0.944 31.088 32.500 -0.779 0.000 1.230 109 K HN -0.037 nan 8.250 nan 0.000 0.488 110 R N -0.059 120.243 120.500 -0.331 0.000 2.921 110 R HA 0.448 4.790 4.340 0.003 0.000 0.269 110 R C -0.718 175.670 176.300 0.147 0.000 1.696 110 R CA 0.349 56.505 56.100 0.093 0.000 1.161 110 R CB 1.454 31.799 30.300 0.075 0.000 1.337 110 R HN 0.337 nan 8.270 nan 0.000 0.496 111 G N 0.868 109.903 108.800 0.391 0.000 2.325 111 G HA2 0.260 4.222 3.960 0.003 0.000 0.297 111 G HA3 0.260 4.222 3.960 0.003 0.000 0.297 111 G C -1.326 173.843 174.900 0.449 0.000 1.448 111 G CA -0.674 44.639 45.100 0.354 0.000 0.838 111 G HN 0.454 nan 8.290 nan 0.000 0.579 112 C N 0.113 119.587 119.300 0.291 0.000 2.366 112 C HA 0.779 5.241 4.460 0.003 0.000 0.345 112 C C 0.475 175.574 174.990 0.181 0.000 1.209 112 C CA -0.478 58.689 59.018 0.249 0.000 2.050 112 C CB 0.226 28.148 27.740 0.303 0.000 2.359 112 C HN 0.565 nan 8.230 nan 0.000 0.527 113 I N 2.331 122.995 120.570 0.156 0.000 2.378 113 I HA 0.398 4.570 4.170 0.003 0.000 0.291 113 I C -0.612 175.590 176.117 0.142 0.000 0.992 113 I CA -0.303 61.085 61.300 0.146 0.000 1.154 113 I CB 1.338 39.364 38.000 0.045 0.000 1.315 113 I HN 0.335 nan 8.210 nan 0.000 0.448 114 V N 7.742 127.747 119.914 0.152 0.000 2.347 114 V HA 0.544 4.666 4.120 0.003 0.000 0.280 114 V C -0.072 176.081 176.094 0.099 0.000 1.021 114 V CA -0.408 61.944 62.300 0.085 0.000 0.847 114 V CB 1.292 33.106 31.823 -0.015 0.000 0.990 114 V HN 0.503 nan 8.190 nan 0.000 0.444 115 L N 5.660 126.933 121.223 0.085 0.000 2.424 115 L HA 0.558 4.900 4.340 0.003 0.000 0.258 115 L C -2.763 174.141 176.870 0.057 0.000 0.995 115 L CA -2.026 52.872 54.840 0.097 0.000 0.821 115 L CB 3.241 45.395 42.059 0.158 0.000 1.383 115 L HN 0.369 nan 8.230 nan 0.000 0.410 116 P HA 0.040 nan 4.420 nan 0.000 0.268 116 P C -0.593 176.737 177.300 0.049 0.000 1.208 116 P CA -0.116 63.000 63.100 0.028 0.000 0.777 116 P CB 0.354 32.062 31.700 0.012 0.000 0.875 117 T N 2.442 117.020 114.554 0.040 0.000 2.831 117 T HA 0.311 4.663 4.350 0.003 0.000 0.291 117 T C 1.393 176.123 174.700 0.051 0.000 0.981 117 T CA 1.537 63.667 62.100 0.049 0.000 1.174 117 T CB -0.627 68.266 68.868 0.041 0.000 0.929 117 T HN 0.823 nan 8.240 nan 0.000 0.532 118 G N 2.601 111.438 108.800 0.062 0.000 2.195 118 G HA2 -0.302 3.660 3.960 0.003 0.000 0.224 118 G HA3 -0.302 3.660 3.960 0.003 0.000 0.224 118 G C 0.863 175.818 174.900 0.092 0.000 0.990 118 G CA 0.160 45.298 45.100 0.062 0.000 0.639 118 G HN 0.990 nan 8.290 nan 0.000 0.514 119 S N 0.388 116.161 115.700 0.120 0.000 2.743 119 S HA 0.452 4.924 4.470 0.003 0.000 0.230 119 S C 1.740 176.453 174.600 0.188 0.000 0.950 119 S CA 0.952 59.279 58.200 0.211 0.000 0.976 119 S CB 0.063 63.417 63.200 0.256 0.000 0.779 119 S HN 2.264 nan 8.310 nan 0.000 0.487 120 G N 1.899 110.780 108.800 0.135 0.000 2.246 120 G HA2 -0.302 3.659 3.960 0.003 0.000 0.273 120 G HA3 -0.302 3.659 3.960 0.003 0.000 0.273 120 G C 0.641 175.615 174.900 0.122 0.000 1.055 120 G CA 0.452 45.667 45.100 0.192 0.000 0.851 120 G HN 0.570 nan 8.290 nan 0.000 0.500 121 K N -0.791 119.656 120.400 0.079 0.000 2.103 121 K HA -0.100 4.222 4.320 0.003 0.000 0.207 121 K C 2.467 179.078 176.600 0.018 0.000 1.048 121 K CA 1.772 58.089 56.287 0.051 0.000 0.930 121 K CB -0.245 32.308 32.500 0.089 0.000 0.716 121 K HN 0.406 nan 8.250 nan 0.000 0.444 122 T N 0.484 115.000 114.554 -0.063 0.000 3.007 122 T HA -0.093 4.259 4.350 0.003 0.000 0.270 122 T C 1.408 175.918 174.700 -0.316 0.000 1.107 122 T CA 0.856 62.788 62.100 -0.281 0.000 1.118 122 T CB -0.183 68.311 68.868 -0.623 0.000 0.889 122 T HN 0.310 nan 8.240 nan 0.000 0.506 123 H N 0.086 119.063 119.070 -0.155 0.000 2.384 123 H HA 0.125 4.683 4.556 0.003 0.000 0.300 123 H C 2.464 177.721 175.328 -0.119 0.000 1.057 123 H CA 0.906 56.868 56.048 -0.145 0.000 1.370 123 H CB -0.146 29.518 29.762 -0.163 0.000 1.417 123 H HN 0.217 nan 8.280 nan 0.000 0.527 124 V N 1.355 121.263 119.914 -0.010 0.000 2.407 124 V HA -0.225 3.897 4.120 0.003 0.000 0.248 124 V C 2.830 178.860 176.094 -0.106 0.000 1.055 124 V CA 1.457 63.707 62.300 -0.084 0.000 1.049 124 V CB -0.945 30.795 31.823 -0.138 0.000 0.662 124 V HN 0.416 nan 8.190 nan 0.000 0.455 125 A N -0.500 122.280 122.820 -0.068 0.000 1.858 125 A HA -0.281 4.041 4.320 0.003 0.000 0.216 125 A C 2.176 179.758 177.584 -0.003 0.000 1.190 125 A CA 2.433 54.449 52.037 -0.035 0.000 0.617 125 A CB -0.597 18.536 19.000 0.222 0.000 0.827 125 A HN 0.426 nan 8.150 nan 0.000 0.443 126 M N 0.016 119.631 119.600 0.024 0.000 2.108 126 M HA -0.118 4.364 4.480 0.003 0.000 0.261 126 M C 2.192 178.569 176.300 0.128 0.000 1.066 126 M CA 1.688 57.038 55.300 0.084 0.000 1.107 126 M CB -0.606 31.975 32.600 -0.031 0.000 1.356 126 M HN 0.435 nan 8.290 nan 0.000 0.406 127 A N -0.921 121.936 122.820 0.062 0.000 1.929 127 A HA 0.116 4.438 4.320 0.003 0.000 0.216 127 A C 2.304 179.939 177.584 0.085 0.000 1.176 127 A CA 1.708 53.803 52.037 0.097 0.000 0.628 127 A CB -1.224 17.808 19.000 0.053 0.000 0.816 127 A HN 0.546 nan 8.150 nan 0.000 0.444 128 A N 0.452 123.263 122.820 -0.015 0.000 1.835 128 A HA -0.127 4.195 4.320 0.003 0.000 0.215 128 A C 2.078 179.645 177.584 -0.029 0.000 1.199 128 A CA 1.591 53.592 52.037 -0.059 0.000 0.615 128 A CB -0.811 17.983 19.000 -0.343 0.000 0.838 128 A HN 0.475 nan 8.150 nan 0.000 0.444 129 I N 0.132 120.650 120.570 -0.087 0.000 2.185 129 I HA -0.346 3.826 4.170 0.003 0.000 0.246 129 I C 2.466 178.478 176.117 -0.174 0.000 1.088 129 I CA 1.933 63.124 61.300 -0.183 0.000 1.347 129 I CB -0.553 37.215 38.000 -0.387 0.000 1.041 129 I HN 0.523 nan 8.210 nan 0.000 0.415 130 N N 1.062 119.754 118.700 -0.013 0.000 2.084 130 N HA -0.259 4.482 4.740 0.003 0.000 0.190 130 N C 1.783 177.265 175.510 -0.047 0.000 1.030 130 N CA 1.878 55.029 53.050 0.168 0.000 0.849 130 N CB -0.130 38.605 38.487 0.413 0.000 1.012 130 N HN 0.351 nan 8.380 nan 0.000 0.423 131 E N -0.307 119.852 120.200 -0.069 0.000 2.085 131 E HA -0.117 4.235 4.350 0.003 0.000 0.194 131 E C 1.900 178.370 176.600 -0.218 0.000 0.994 131 E CA 1.315 57.566 56.400 -0.250 0.000 0.801 131 E CB -0.148 29.607 29.700 0.091 0.000 0.743 131 E HN 0.456 nan 8.360 nan 0.000 0.453 132 L N -0.516 120.668 121.223 -0.064 0.000 2.162 132 L HA 0.066 4.408 4.340 0.003 0.000 0.205 132 L C 0.925 177.807 176.870 0.021 0.000 1.086 132 L CA 0.435 55.254 54.840 -0.034 0.000 0.778 132 L CB -0.105 41.938 42.059 -0.027 0.000 0.928 132 L HN -0.053 nan 8.230 nan 0.000 0.446 133 S N 0.602 116.364 115.700 0.104 0.000 3.608 133 S HA -0.137 4.335 4.470 0.003 0.000 0.382 133 S C 0.186 174.762 174.600 -0.039 0.000 0.945 133 S CA 0.709 58.964 58.200 0.092 0.000 1.256 133 S CB -1.405 61.728 63.200 -0.110 0.000 0.913 133 S HN 0.712 nan 8.310 nan 0.000 0.518 134 T N -0.819 113.801 114.554 0.110 0.000 2.916 134 T HA 0.721 5.073 4.350 0.003 0.000 0.292 134 T C -3.297 171.482 174.700 0.132 0.000 1.064 134 T CA -2.297 59.856 62.100 0.089 0.000 1.011 134 T CB 2.045 71.032 68.868 0.198 0.000 1.152 134 T HN -0.059 nan 8.240 nan 0.000 0.510 135 P HA 0.236 nan 4.420 nan 0.000 0.267 135 P C -0.598 176.888 177.300 0.309 0.000 1.209 135 P CA 0.084 63.308 63.100 0.207 0.000 0.763 135 P CB 0.076 31.824 31.700 0.081 0.000 0.816 136 T N 4.103 118.777 114.554 0.200 0.000 2.856 136 T HA 0.491 4.843 4.350 0.003 0.000 0.283 136 T C -0.393 174.035 174.700 -0.454 0.000 1.008 136 T CA -0.467 61.597 62.100 -0.059 0.000 0.997 136 T CB 1.171 69.963 68.868 -0.128 0.000 0.992 136 T HN 0.213 nan 8.240 nan 0.000 0.454 137 L N 4.282 125.053 121.223 -0.753 0.000 2.333 137 L HA 0.644 4.986 4.340 0.003 0.000 0.280 137 L C -1.338 175.075 176.870 -0.762 0.000 1.004 137 L CA -0.684 53.489 54.840 -1.113 0.000 0.820 137 L CB 0.868 42.082 42.059 -1.409 0.000 1.247 137 L HN 0.517 nan 8.230 nan 0.000 0.416 138 I N 6.513 126.664 120.570 -0.698 0.000 2.355 138 I HA 0.355 4.527 4.170 0.003 0.000 0.288 138 I C -0.451 175.230 176.117 -0.727 0.000 0.999 138 I CA -0.656 60.190 61.300 -0.755 0.000 1.163 138 I CB 1.426 38.941 38.000 -0.808 0.000 1.316 138 I HN 0.274 nan 8.210 nan 0.000 0.454 139 V N 7.154 126.588 119.914 -0.800 0.000 2.394 139 V HA 0.519 4.641 4.120 0.003 0.000 0.282 139 V C 0.301 175.967 176.094 -0.713 0.000 1.031 139 V CA -0.585 61.253 62.300 -0.770 0.000 0.881 139 V CB 1.861 33.159 31.823 -0.875 0.000 0.982 139 V HN 0.610 nan 8.190 nan 0.000 0.451 140 V N 3.122 122.726 119.914 -0.517 0.000 3.074 140 V HA 0.630 4.752 4.120 0.003 0.000 0.314 140 V C -2.456 173.665 176.094 0.046 0.000 1.117 140 V CA -2.062 60.122 62.300 -0.192 0.000 1.014 140 V CB 2.043 33.766 31.823 -0.168 0.000 1.057 140 V HN 0.493 nan 8.190 nan 0.000 0.438 141 P HA 0.025 nan 4.420 nan 0.000 0.214 141 P C 0.650 177.952 177.300 0.005 0.000 1.162 141 P CA 1.897 65.028 63.100 0.051 0.000 0.879 141 P CB -0.013 31.661 31.700 -0.043 0.000 0.786 142 T N -4.207 110.366 114.554 0.032 0.000 2.940 142 T HA 0.396 4.748 4.350 0.003 0.000 0.288 142 T C 0.990 175.707 174.700 0.029 0.000 1.045 142 T CA -0.812 61.304 62.100 0.026 0.000 1.018 142 T CB 0.691 69.583 68.868 0.040 0.000 1.151 142 T HN -0.206 nan 8.240 nan 0.000 0.529 143 L N 0.389 121.627 121.223 0.025 0.000 2.313 143 L HA 0.128 4.470 4.340 0.003 0.000 0.214 143 L C 2.969 179.864 176.870 0.041 0.000 1.119 143 L CA 1.007 55.861 54.840 0.024 0.000 0.809 143 L CB -0.697 41.372 42.059 0.016 0.000 0.933 143 L HN 0.950 nan 8.230 nan 0.000 0.449 144 A N -0.148 122.700 122.820 0.047 0.000 1.968 144 A HA -0.112 4.210 4.320 0.003 0.000 0.217 144 A C 2.212 179.844 177.584 0.081 0.000 1.169 144 A CA 1.061 53.130 52.037 0.053 0.000 0.638 144 A CB -0.344 18.684 19.000 0.046 0.000 0.812 144 A HN 0.349 nan 8.150 nan 0.000 0.446 145 L N -1.041 120.249 121.223 0.111 0.000 2.179 145 L HA -0.072 4.270 4.340 0.003 0.000 0.208 145 L C 3.004 180.035 176.870 0.268 0.000 1.096 145 L CA 0.786 55.746 54.840 0.199 0.000 0.779 145 L CB -0.320 41.876 42.059 0.228 0.000 0.922 145 L HN 0.430 nan 8.230 nan 0.000 0.443 146 A N 0.142 123.048 122.820 0.142 0.000 1.908 146 A HA -0.243 4.079 4.320 0.003 0.000 0.218 146 A C 2.076 179.738 177.584 0.131 0.000 1.181 146 A CA 1.841 53.937 52.037 0.098 0.000 0.627 146 A CB -0.395 18.618 19.000 0.022 0.000 0.818 146 A HN 0.504 nan 8.150 nan 0.000 0.445 147 E N -0.828 119.431 120.200 0.097 0.000 2.072 147 E HA -0.219 4.133 4.350 0.003 0.000 0.190 147 E C 2.237 178.883 176.600 0.077 0.000 0.982 147 E CA 1.051 57.495 56.400 0.073 0.000 0.803 147 E CB -0.246 29.482 29.700 0.045 0.000 0.755 147 E HN 0.800 nan 8.360 nan 0.000 0.453 148 Q N 0.076 119.925 119.800 0.081 0.000 2.135 148 Q HA -0.195 4.147 4.340 0.003 0.000 0.204 148 Q C 1.571 177.562 176.000 -0.015 0.000 0.981 148 Q CA 1.453 57.265 55.803 0.015 0.000 0.856 148 Q CB -0.068 28.671 28.738 0.002 0.000 0.902 148 Q HN 0.358 nan 8.270 nan 0.000 0.425 149 W N 0.655 121.932 121.300 -0.037 0.000 2.476 149 W HA 0.003 4.665 4.660 0.004 0.000 0.281 149 W C 2.132 178.627 176.519 -0.040 0.000 1.230 149 W CA 0.788 58.103 57.345 -0.050 0.000 1.287 149 W CB 0.252 29.674 29.460 -0.064 0.000 1.108 149 W HN 0.074 nan 8.180 nan 0.000 0.567 150 K N 0.045 120.564 120.400 0.199 0.000 2.211 150 K HA -0.177 4.145 4.320 0.003 0.000 0.203 150 K C 1.800 178.445 176.600 0.075 0.000 1.050 150 K CA 1.266 57.627 56.287 0.124 0.000 0.945 150 K CB -0.180 32.373 32.500 0.088 0.000 0.732 150 K HN 0.177 nan 8.250 nan 0.000 0.451 151 E N 0.881 121.103 120.200 0.036 0.000 2.112 151 E HA -0.143 4.209 4.350 0.003 0.000 0.190 151 E C 2.058 178.639 176.600 -0.032 0.000 0.979 151 E CA 0.658 57.057 56.400 -0.001 0.000 0.814 151 E CB 0.235 29.922 29.700 -0.021 0.000 0.762 151 E HN 0.154 nan 8.360 nan 0.000 0.460 152 R N 0.001 120.460 120.500 -0.068 0.000 2.070 152 R HA -0.121 4.221 4.340 0.003 0.000 0.232 152 R C 2.253 178.519 176.300 -0.058 0.000 1.138 152 R CA 1.076 57.094 56.100 -0.137 0.000 0.936 152 R CB -0.211 29.919 30.300 -0.283 0.000 0.839 152 R HN 0.146 nan 8.270 nan 0.000 0.429 153 L N 0.612 121.869 121.223 0.056 0.000 2.351 153 L HA -0.101 4.241 4.340 0.003 0.000 0.220 153 L C 2.192 179.165 176.870 0.171 0.000 1.127 153 L CA 1.797 56.748 54.840 0.185 0.000 0.786 153 L CB -1.500 40.683 42.059 0.206 0.000 0.914 153 L HN 0.419 nan 8.230 nan 0.000 0.443 154 G N 0.381 109.225 108.800 0.073 0.000 2.479 154 G HA2 -0.265 3.697 3.960 0.003 0.000 0.220 154 G HA3 -0.265 3.697 3.960 0.003 0.000 0.220 154 G C 1.561 176.478 174.900 0.028 0.000 1.115 154 G CA 0.871 46.009 45.100 0.063 0.000 0.757 154 G HN 0.615 nan 8.290 nan 0.000 0.560 155 I N -3.242 117.272 120.570 -0.093 0.000 2.530 155 I HA -0.051 4.121 4.170 0.003 0.000 0.257 155 I C 1.967 177.938 176.117 -0.244 0.000 1.179 155 I CA 1.108 62.273 61.300 -0.225 0.000 1.440 155 I CB -0.442 37.304 38.000 -0.423 0.000 1.087 155 I HN 0.007 nan 8.210 nan 0.000 0.440 156 F N 2.282 122.278 119.950 0.075 0.000 2.743 156 F HA 0.428 4.958 4.527 0.004 0.000 0.297 156 F C 1.345 177.381 175.800 0.394 0.000 1.131 156 F CA 0.428 58.539 58.000 0.184 0.000 1.426 156 F CB 0.089 39.071 39.000 -0.030 0.000 1.116 156 F HN 0.270 nan 8.300 nan 0.000 0.583 157 G N 0.697 109.731 108.800 0.389 0.000 3.220 157 G HA2 -0.114 3.848 3.960 0.003 0.000 0.636 157 G HA3 -0.114 3.848 3.960 0.003 0.000 0.636 157 G C 0.273 175.268 174.900 0.158 0.000 1.226 157 G CA -0.748 44.514 45.100 0.269 0.000 1.177 157 G HN 0.235 nan 8.290 nan 0.000 0.527 158 E N 0.621 120.860 120.200 0.065 0.000 2.284 158 E HA -0.232 4.120 4.350 0.003 0.000 0.200 158 E C 2.166 178.762 176.600 -0.007 0.000 1.008 158 E CA 1.371 57.796 56.400 0.041 0.000 0.829 158 E CB 0.191 29.900 29.700 0.014 0.000 0.744 158 E HN 0.776 nan 8.360 nan 0.000 0.491 159 E N 0.208 120.323 120.200 -0.141 0.000 2.511 159 E HA -0.151 4.201 4.350 0.003 0.000 0.196 159 E C 0.675 177.150 176.600 -0.208 0.000 1.066 159 E CA 0.746 57.009 56.400 -0.228 0.000 0.871 159 E CB -0.022 29.465 29.700 -0.356 0.000 0.863 159 E HN 0.440 nan 8.360 nan 0.000 0.520 160 Y N 0.302 120.681 120.300 0.131 0.000 2.442 160 Y HA 0.233 4.785 4.550 0.003 0.000 0.250 160 Y C 0.878 176.860 175.900 0.136 0.000 1.113 160 Y CA -0.512 57.682 58.100 0.156 0.000 1.273 160 Y CB 0.763 39.379 38.460 0.259 0.000 1.138 160 Y HN -0.194 nan 8.280 nan 0.000 0.522 161 V N 0.626 120.681 119.914 0.235 0.000 2.439 161 V HA 0.744 4.866 4.120 0.003 0.000 0.282 161 V C 0.613 176.778 176.094 0.118 0.000 1.039 161 V CA -0.363 62.035 62.300 0.163 0.000 0.913 161 V CB 0.779 32.686 31.823 0.141 0.000 0.983 161 V HN 0.275 nan 8.190 nan 0.000 0.460 162 G N 3.159 112.024 108.800 0.108 0.000 3.015 162 G HA2 0.738 4.699 3.960 0.003 0.000 0.281 162 G HA3 0.738 4.699 3.960 0.003 0.000 0.281 162 G C -1.414 173.532 174.900 0.078 0.000 1.386 162 G CA -0.474 44.684 45.100 0.098 0.000 0.959 162 G HN 0.665 nan 8.290 nan 0.000 0.522 163 E N -1.151 119.099 120.200 0.084 0.000 2.308 163 E HA 0.532 4.884 4.350 0.003 0.000 0.275 163 E C -2.148 174.526 176.600 0.123 0.000 0.890 163 E CA -0.741 55.700 56.400 0.070 0.000 0.754 163 E CB 2.391 32.109 29.700 0.030 0.000 1.207 163 E HN 0.229 nan 8.360 nan 0.000 0.426 164 F N 4.236 124.167 119.950 -0.032 0.000 2.532 164 F HA 0.378 4.906 4.527 0.003 0.000 0.365 164 F C -0.438 175.344 175.800 -0.030 0.000 1.112 164 F CA -0.099 57.891 58.000 -0.016 0.000 1.082 164 F CB 0.875 39.874 39.000 -0.001 0.000 1.319 164 F HN 0.551 nan 8.300 nan 0.000 0.457 165 S N 2.007 117.635 115.700 -0.121 0.000 3.359 165 S HA 0.650 5.122 4.470 0.003 0.000 0.323 165 S C 0.777 175.288 174.600 -0.148 0.000 1.143 165 S CA -0.067 58.095 58.200 -0.064 0.000 0.989 165 S CB 1.011 64.191 63.200 -0.032 0.000 1.375 165 S HN 0.466 nan 8.310 nan 0.000 0.728 166 G N -0.139 108.613 108.800 -0.080 0.000 2.656 166 G HA2 0.132 4.094 3.960 0.003 0.000 0.211 166 G HA3 0.132 4.094 3.960 0.003 0.000 0.211 166 G C 1.259 176.111 174.900 -0.081 0.000 1.137 166 G CA -0.239 44.812 45.100 -0.081 0.000 0.802 166 G HN 0.604 nan 8.290 nan 0.000 0.527 167 R N -0.699 119.761 120.500 -0.066 0.000 2.148 167 R HA 0.344 4.686 4.340 0.003 0.000 0.223 167 R C 0.435 176.692 176.300 -0.071 0.000 1.088 167 R CA 0.560 56.628 56.100 -0.053 0.000 0.985 167 R CB 0.165 30.445 30.300 -0.033 0.000 0.880 167 R HN 0.409 nan 8.270 nan 0.000 0.451 168 I N -0.572 119.933 120.570 -0.108 0.000 2.947 168 I HA 0.216 4.388 4.170 0.003 0.000 0.301 168 I C -1.894 174.081 176.117 -0.236 0.000 1.453 168 I CA -0.903 60.321 61.300 -0.126 0.000 0.984 168 I CB 2.220 40.179 38.000 -0.069 0.000 1.333 168 I HN -0.243 nan 8.210 nan 0.000 0.475 169 K N 5.004 125.249 120.400 -0.258 0.000 2.690 169 K HA 0.398 4.720 4.320 0.003 0.000 0.243 169 K C -1.819 174.709 176.600 -0.120 0.000 0.982 169 K CA -0.414 55.603 56.287 -0.450 0.000 0.955 169 K CB 1.388 33.493 32.500 -0.659 0.000 1.185 169 K HN 0.520 nan 8.250 nan 0.000 0.467 170 E N 3.461 123.700 120.200 0.064 0.000 2.275 170 E HA 0.337 4.689 4.350 0.003 0.000 0.270 170 E C -0.858 175.903 176.600 0.269 0.000 0.882 170 E CA -0.899 55.588 56.400 0.146 0.000 0.758 170 E CB 1.772 31.523 29.700 0.085 0.000 1.195 170 E HN 0.181 nan 8.360 nan 0.000 0.419 171 L N 2.951 124.311 121.223 0.228 0.000 2.282 171 L HA 0.402 4.744 4.340 0.003 0.000 0.287 171 L C -0.286 176.679 176.870 0.159 0.000 1.075 171 L CA -0.669 54.294 54.840 0.205 0.000 0.839 171 L CB 0.104 42.218 42.059 0.092 0.000 1.219 171 L HN 0.363 nan 8.230 nan 0.000 0.434 172 K N 3.914 124.439 120.400 0.209 0.000 2.166 172 K HA 0.447 4.769 4.320 0.003 0.000 0.245 172 K C -1.723 175.022 176.600 0.241 0.000 0.967 172 K CA -2.138 54.266 56.287 0.196 0.000 0.863 172 K CB 1.309 33.918 32.500 0.183 0.000 1.107 172 K HN -0.096 nan 8.250 nan 0.000 0.436 173 P HA -0.105 nan 4.420 nan 0.000 0.215 173 P C -0.464 176.977 177.300 0.235 0.000 1.157 173 P CA 1.237 64.460 63.100 0.205 0.000 0.874 173 P CB 0.247 32.040 31.700 0.155 0.000 0.790 174 L N -0.663 120.669 121.223 0.181 0.000 2.297 174 L HA 0.276 4.618 4.340 0.003 0.000 0.277 174 L C -0.045 176.843 176.870 0.030 0.000 1.040 174 L CA -0.348 54.517 54.840 0.042 0.000 0.867 174 L CB 0.806 42.854 42.059 -0.018 0.000 1.244 174 L HN -0.196 nan 8.230 nan 0.000 0.433 175 T N 2.092 116.603 114.554 -0.072 0.000 2.829 175 T HA 0.542 4.894 4.350 0.003 0.000 0.282 175 T C -0.062 174.489 174.700 -0.248 0.000 0.990 175 T CA -0.339 61.701 62.100 -0.100 0.000 1.028 175 T CB 2.252 71.083 68.868 -0.062 0.000 0.951 175 T HN 0.100 nan 8.240 nan 0.000 0.460 176 V N 2.601 122.430 119.914 -0.142 0.000 2.555 176 V HA 0.797 4.919 4.120 0.003 0.000 0.302 176 V C 0.016 176.023 176.094 -0.146 0.000 1.038 176 V CA -0.531 61.649 62.300 -0.201 0.000 0.887 176 V CB 1.847 33.604 31.823 -0.110 0.000 0.991 176 V HN 0.917 nan 8.190 nan 0.000 0.434 177 S N 2.558 118.122 115.700 -0.226 0.000 2.685 177 S HA 0.792 5.264 4.470 0.003 0.000 0.282 177 S C -0.326 174.153 174.600 -0.201 0.000 1.159 177 S CA -0.011 58.108 58.200 -0.135 0.000 0.833 177 S CB 2.314 65.453 63.200 -0.102 0.000 1.151 177 S HN 1.020 nan 8.310 nan 0.000 0.485 178 T N 0.058 114.537 114.554 -0.125 0.000 2.936 178 T HA 0.496 4.848 4.350 0.003 0.000 0.282 178 T C 0.569 175.156 174.700 -0.189 0.000 1.003 178 T CA -0.365 61.650 62.100 -0.142 0.000 1.005 178 T CB 0.455 69.296 68.868 -0.045 0.000 1.097 178 T HN 0.598 nan 8.240 nan 0.000 0.532 179 Y N 0.251 120.381 120.300 -0.284 0.000 2.274 179 Y HA -0.093 4.459 4.550 0.003 0.000 0.290 179 Y C 2.415 178.091 175.900 -0.372 0.000 1.145 179 Y CA 1.537 59.337 58.100 -0.501 0.000 1.203 179 Y CB -0.254 37.525 38.460 -1.136 0.000 0.984 179 Y HN 0.650 nan 8.280 nan 0.000 0.533 180 D N -0.907 119.466 120.400 -0.044 0.000 2.103 180 D HA -0.125 4.517 4.640 0.003 0.000 0.199 180 D C 2.252 178.670 176.300 0.197 0.000 0.978 180 D CA 1.539 55.643 54.000 0.173 0.000 0.829 180 D CB -0.293 40.599 40.800 0.153 0.000 0.981 180 D HN 0.184 nan 8.370 nan 0.000 0.464 181 S N 0.591 116.358 115.700 0.112 0.000 2.383 181 S HA -0.092 4.380 4.470 0.003 0.000 0.227 181 S C 2.072 176.771 174.600 0.166 0.000 1.026 181 S CA 1.029 59.310 58.200 0.136 0.000 0.981 181 S CB -0.091 63.179 63.200 0.118 0.000 0.818 181 S HN 0.338 nan 8.310 nan 0.000 0.472 182 A N 0.469 123.349 122.820 0.100 0.000 1.929 182 A HA -0.041 4.281 4.320 0.003 0.000 0.216 182 A C 1.878 179.551 177.584 0.149 0.000 1.176 182 A CA 1.179 53.255 52.037 0.065 0.000 0.628 182 A CB -0.854 18.119 19.000 -0.045 0.000 0.816 182 A HN 0.639 nan 8.150 nan 0.000 0.444 183 Y N 0.508 120.867 120.300 0.099 0.000 2.089 183 Y HA -0.207 4.345 4.550 0.003 0.000 0.282 183 Y C 2.212 178.193 175.900 0.135 0.000 1.139 183 Y CA 2.074 60.273 58.100 0.165 0.000 1.123 183 Y CB -0.278 38.354 38.460 0.286 0.000 0.980 183 Y HN 0.053 nan 8.280 nan 0.000 0.493 184 V N 1.091 120.941 119.914 -0.107 0.000 2.469 184 V HA -0.325 3.796 4.120 0.003 0.000 0.251 184 V C 0.635 176.677 176.094 -0.086 0.000 1.064 184 V CA 2.375 64.554 62.300 -0.203 0.000 1.066 184 V CB -0.752 31.062 31.823 -0.015 0.000 0.667 184 V HN 0.488 nan 8.190 nan 0.000 0.461 185 N N -0.698 118.019 118.700 0.027 0.000 2.275 185 N HA 0.385 5.127 4.740 0.003 0.000 0.236 185 N C 1.381 176.899 175.510 0.013 0.000 1.154 185 N CA 0.565 53.655 53.050 0.066 0.000 0.866 185 N CB 0.508 39.126 38.487 0.219 0.000 1.093 185 N HN 0.339 nan 8.380 nan 0.000 0.515 186 A N 0.860 123.688 122.820 0.014 0.000 1.948 186 A HA -0.221 4.101 4.320 0.003 0.000 0.220 186 A C 1.860 179.495 177.584 0.086 0.000 1.177 186 A CA 1.562 53.634 52.037 0.057 0.000 0.636 186 A CB -0.205 18.854 19.000 0.098 0.000 0.815 186 A HN 0.223 nan 8.150 nan 0.000 0.449 187 E N -0.181 120.062 120.200 0.073 0.000 2.110 187 E HA -0.151 4.201 4.350 0.003 0.000 0.193 187 E C 1.935 178.641 176.600 0.177 0.000 0.988 187 E CA 1.569 58.048 56.400 0.131 0.000 0.804 187 E CB -0.195 29.539 29.700 0.057 0.000 0.745 187 E HN 0.645 nan 8.360 nan 0.000 0.458 188 K N 0.645 121.087 120.400 0.070 0.000 2.076 188 K HA 0.045 4.367 4.320 0.003 0.000 0.204 188 K C 1.661 178.196 176.600 -0.108 0.000 1.051 188 K CA 0.852 57.145 56.287 0.010 0.000 0.949 188 K CB -0.059 32.454 32.500 0.022 0.000 0.726 188 K HN 0.120 nan 8.250 nan 0.000 0.443 189 L N -0.421 120.719 121.223 -0.140 0.000 2.341 189 L HA 0.147 4.489 4.340 0.003 0.000 0.214 189 L C 2.294 179.089 176.870 -0.126 0.000 1.115 189 L CA 0.644 55.383 54.840 -0.169 0.000 0.820 189 L CB -0.745 41.236 42.059 -0.131 0.000 0.944 189 L HN 0.351 nan 8.230 nan 0.000 0.452 190 G N 1.951 110.711 108.800 -0.067 0.000 2.606 190 G HA2 -0.345 3.617 3.960 0.003 0.000 0.223 190 G HA3 -0.345 3.617 3.960 0.003 0.000 0.223 190 G C 1.195 175.851 174.900 -0.408 0.000 1.106 190 G CA 1.526 46.582 45.100 -0.072 0.000 0.745 190 G HN 0.628 nan 8.290 nan 0.000 0.597 191 N N -1.329 116.921 118.700 -0.751 0.000 2.200 191 N HA 0.114 4.856 4.740 0.003 0.000 0.224 191 N C 1.440 176.623 175.510 -0.544 0.000 1.179 191 N CA -0.302 52.292 53.050 -0.761 0.000 0.877 191 N CB 0.122 37.938 38.487 -1.119 0.000 1.072 191 N HN 0.107 nan 8.380 nan 0.000 0.519 192 R N -0.145 120.011 120.500 -0.574 0.000 2.189 192 R HA 0.293 4.635 4.340 0.003 0.000 0.203 192 R C -0.195 175.537 176.300 -0.946 0.000 1.012 192 R CA 0.292 55.932 56.100 -0.767 0.000 1.015 192 R CB -0.255 29.464 30.300 -0.968 0.000 0.938 192 R HN 0.142 nan 8.270 nan 0.000 0.472 193 F N -0.716 119.114 119.950 -0.199 0.000 2.541 193 F HA 0.372 4.901 4.527 0.003 0.000 0.331 193 F C 1.535 177.253 175.800 -0.137 0.000 1.057 193 F CA -0.767 57.142 58.000 -0.151 0.000 0.975 193 F CB 0.856 39.761 39.000 -0.158 0.000 1.246 193 F HN -0.353 nan 8.300 nan 0.000 0.484 194 M N 0.817 120.497 119.600 0.133 0.000 2.329 194 M HA 0.299 4.781 4.480 0.003 0.000 0.281 194 M C -0.614 175.778 176.300 0.154 0.000 1.088 194 M CA 0.559 55.896 55.300 0.061 0.000 1.108 194 M CB 0.795 33.457 32.600 0.102 0.000 1.657 194 M HN 0.341 nan 8.290 nan 0.000 0.579 195 L N 1.696 123.043 121.223 0.206 0.000 2.362 195 L HA 0.574 4.916 4.340 0.003 0.000 0.275 195 L C -1.730 175.147 176.870 0.012 0.000 0.998 195 L CA -0.449 54.524 54.840 0.221 0.000 0.820 195 L CB 2.087 44.281 42.059 0.225 0.000 1.270 195 L HN 0.079 nan 8.230 nan 0.000 0.415 196 L N 5.960 127.167 121.223 -0.027 0.000 2.341 196 L HA 0.584 4.926 4.340 0.003 0.000 0.278 196 L C -0.707 175.951 176.870 -0.354 0.000 1.005 196 L CA -0.576 54.080 54.840 -0.307 0.000 0.818 196 L CB 2.382 44.255 42.059 -0.309 0.000 1.259 196 L HN 0.514 nan 8.230 nan 0.000 0.418 197 I N 2.631 122.855 120.570 -0.577 0.000 2.436 197 I HA 0.355 4.527 4.170 0.003 0.000 0.289 197 I C -1.150 174.595 176.117 -0.621 0.000 1.010 197 I CA -0.326 60.704 61.300 -0.449 0.000 1.098 197 I CB 1.986 39.734 38.000 -0.420 0.000 1.266 197 I HN 0.350 nan 8.210 nan 0.000 0.434 198 F N 3.863 123.716 119.950 -0.162 0.000 2.347 198 F HA 0.291 4.820 4.527 0.003 0.000 0.366 198 F C 0.398 176.181 175.800 -0.028 0.000 1.107 198 F CA -0.674 57.250 58.000 -0.127 0.000 1.058 198 F CB 0.768 39.784 39.000 0.027 0.000 1.236 198 F HN 0.375 nan 8.300 nan 0.000 0.456 199 D N 2.781 123.222 120.400 0.068 0.000 2.341 199 D HA 0.080 4.722 4.640 0.003 0.000 0.245 199 D C 0.085 176.569 176.300 0.306 0.000 1.106 199 D CA 0.333 54.440 54.000 0.179 0.000 0.905 199 D CB 0.577 41.467 40.800 0.150 0.000 1.202 199 D HN 0.645 nan 8.370 nan 0.000 0.426 200 E N 1.029 121.407 120.200 0.297 0.000 2.222 200 E HA -0.189 4.163 4.350 0.003 0.000 0.189 200 E C 0.568 177.249 176.600 0.135 0.000 1.415 200 E CA -0.087 56.472 56.400 0.266 0.000 0.689 200 E CB -0.940 28.901 29.700 0.235 0.000 1.107 200 E HN 0.274 nan 8.360 nan 0.000 0.350 201 V N 1.717 121.779 119.914 0.247 0.000 3.241 201 V HA -0.199 3.923 4.120 0.003 0.000 0.269 201 V C 2.135 178.232 176.094 0.005 0.000 1.151 201 V CA 1.990 64.400 62.300 0.183 0.000 1.158 201 V CB -0.486 31.474 31.823 0.227 0.000 0.764 201 V HN 0.640 nan 8.190 nan 0.000 0.508 202 H N -2.042 116.955 119.070 -0.122 0.000 2.561 202 H HA -0.089 4.469 4.556 0.003 0.000 0.278 202 H C 1.694 176.869 175.328 -0.255 0.000 1.014 202 H CA 1.366 57.279 56.048 -0.225 0.000 1.211 202 H CB -0.521 29.086 29.762 -0.259 0.000 1.365 202 H HN 0.611 nan 8.280 nan 0.000 0.594 203 H N 0.041 118.822 119.070 -0.483 0.000 2.512 203 H HA 0.010 4.568 4.556 0.003 0.000 0.279 203 H C 2.196 177.311 175.328 -0.355 0.000 0.999 203 H CA 0.508 56.251 56.048 -0.507 0.000 1.283 203 H CB 0.180 29.409 29.762 -0.889 0.000 1.421 203 H HN 0.273 nan 8.280 nan 0.000 0.554 204 L N 2.123 123.231 121.223 -0.192 0.000 2.012 204 L HA -0.055 4.287 4.340 0.003 0.000 0.210 204 L C -0.885 175.928 176.870 -0.095 0.000 1.073 204 L CA 1.636 56.408 54.840 -0.112 0.000 0.748 204 L CB -1.211 40.664 42.059 -0.307 0.000 0.891 204 L HN 0.063 nan 8.230 nan 0.000 0.431 205 P HA -0.106 nan 4.420 nan 0.000 0.224 205 P C 0.158 177.372 177.300 -0.143 0.000 1.142 205 P CA 1.084 64.102 63.100 -0.136 0.000 0.778 205 P CB -0.436 31.182 31.700 -0.137 0.000 0.764 206 A N 0.469 123.186 122.820 -0.173 0.000 2.583 206 A HA -0.122 4.200 4.320 0.003 0.000 0.231 206 A C 1.476 178.906 177.584 -0.257 0.000 1.065 206 A CA 0.325 52.194 52.037 -0.279 0.000 0.760 206 A CB -0.058 18.613 19.000 -0.548 0.000 1.001 206 A HN 0.186 nan 8.150 nan 0.000 0.509 207 E N 0.707 120.759 120.200 -0.245 0.000 2.338 207 E HA -0.150 4.202 4.350 0.003 0.000 0.197 207 E C 1.912 178.387 176.600 -0.208 0.000 1.007 207 E CA 1.364 57.657 56.400 -0.178 0.000 0.849 207 E CB -0.075 29.543 29.700 -0.137 0.000 0.774 207 E HN 0.830 nan 8.360 nan 0.000 0.506 208 S N 0.098 115.544 115.700 -0.423 0.000 2.357 208 S HA -0.078 4.394 4.470 0.003 0.000 0.209 208 S C 1.988 176.337 174.600 -0.418 0.000 1.023 208 S CA 0.165 57.968 58.200 -0.663 0.000 0.933 208 S CB -1.016 61.426 63.200 -1.264 0.000 0.897 208 S HN 0.322 nan 8.310 nan 0.000 0.529 209 Y N 1.577 121.645 120.300 -0.387 0.000 2.181 209 Y HA -0.192 4.360 4.550 0.003 0.000 0.284 209 Y C 2.901 178.798 175.900 -0.005 0.000 1.179 209 Y CA 0.671 58.718 58.100 -0.089 0.000 1.179 209 Y CB -0.577 37.851 38.460 -0.053 0.000 0.973 209 Y HN 0.242 nan 8.280 nan 0.000 0.519 210 V N 0.672 120.624 119.914 0.062 0.000 2.527 210 V HA -0.377 3.745 4.120 0.003 0.000 0.255 210 V C 1.890 178.014 176.094 0.050 0.000 1.081 210 V CA 2.149 64.444 62.300 -0.008 0.000 1.092 210 V CB -0.370 31.412 31.823 -0.069 0.000 0.673 210 V HN 0.521 nan 8.190 nan 0.000 0.470 211 Q N -0.663 119.224 119.800 0.146 0.000 2.167 211 Q HA -0.108 4.234 4.340 0.003 0.000 0.202 211 Q C 2.130 178.265 176.000 0.224 0.000 0.970 211 Q CA 1.923 57.844 55.803 0.197 0.000 0.855 211 Q CB -0.199 28.709 28.738 0.282 0.000 0.911 211 Q HN 0.707 nan 8.270 nan 0.000 0.438 212 I N 0.402 121.144 120.570 0.286 0.000 2.185 212 I HA -0.340 3.832 4.170 0.003 0.000 0.246 212 I C 2.244 178.515 176.117 0.257 0.000 1.088 212 I CA 1.331 62.798 61.300 0.278 0.000 1.347 212 I CB -0.344 37.857 38.000 0.336 0.000 1.041 212 I HN 0.182 nan 8.210 nan 0.000 0.415 213 A N -0.340 122.610 122.820 0.216 0.000 1.984 213 A HA -0.096 4.226 4.320 0.003 0.000 0.214 213 A C 2.234 179.868 177.584 0.083 0.000 1.173 213 A CA 0.613 52.757 52.037 0.177 0.000 0.673 213 A CB -0.282 18.738 19.000 0.035 0.000 0.830 213 A HN 0.411 nan 8.150 nan 0.000 0.453 214 Q N -0.683 119.148 119.800 0.052 0.000 2.119 214 Q HA 0.031 4.373 4.340 0.003 0.000 0.201 214 Q C 1.628 177.828 176.000 0.333 0.000 0.972 214 Q CA 1.314 57.223 55.803 0.177 0.000 0.847 214 Q CB -0.205 28.623 28.738 0.151 0.000 0.903 214 Q HN 0.646 nan 8.270 nan 0.000 0.433 215 M N 0.200 119.935 119.600 0.225 0.000 2.628 215 M HA 0.062 4.544 4.480 0.003 0.000 0.232 215 M C 0.398 176.847 176.300 0.248 0.000 1.128 215 M CA 0.016 55.439 55.300 0.206 0.000 1.040 215 M CB 0.531 33.227 32.600 0.160 0.000 1.608 215 M HN -0.106 nan 8.290 nan 0.000 0.507 216 S N 0.942 116.783 115.700 0.235 0.000 2.475 216 S HA 0.417 4.889 4.470 0.003 0.000 0.298 216 S C 0.614 175.314 174.600 0.166 0.000 1.119 216 S CA -0.903 57.405 58.200 0.179 0.000 1.085 216 S CB 0.969 64.259 63.200 0.149 0.000 1.028 216 S HN 0.427 nan 8.310 nan 0.000 0.489 217 I N 2.534 123.126 120.570 0.037 0.000 3.684 217 I HA 0.480 4.652 4.170 0.003 0.000 0.304 217 I C 0.909 176.968 176.117 -0.098 0.000 1.278 217 I CA -0.453 60.806 61.300 -0.068 0.000 1.272 217 I CB -0.382 37.351 38.000 -0.445 0.000 1.029 217 I HN 0.574 nan 8.210 nan 0.000 0.458 218 A N 3.990 126.790 122.820 -0.033 0.000 2.526 218 A HA 0.190 4.512 4.320 0.003 0.000 0.267 218 A C -1.076 176.500 177.584 -0.012 0.000 1.095 218 A CA -0.791 51.227 52.037 -0.032 0.000 0.775 218 A CB -0.475 18.547 19.000 0.037 0.000 1.036 218 A HN 0.323 nan 8.150 nan 0.000 0.510 219 P HA -0.050 nan 4.420 nan 0.000 0.221 219 P C -0.100 177.053 177.300 -0.245 0.000 1.150 219 P CA 0.889 63.833 63.100 -0.260 0.000 0.800 219 P CB 0.058 31.457 31.700 -0.501 0.000 0.787 220 F N 1.288 121.344 119.950 0.177 0.000 2.420 220 F HA 0.457 4.987 4.527 0.004 0.000 0.342 220 F C 1.167 177.139 175.800 0.286 0.000 1.113 220 F CA -0.983 57.150 58.000 0.222 0.000 1.059 220 F CB 0.973 40.131 39.000 0.262 0.000 1.128 220 F HN -0.294 nan 8.300 nan 0.000 0.475 221 R N 3.235 124.086 120.500 0.584 0.000 2.574 221 R HA 0.709 5.051 4.340 0.003 0.000 0.288 221 R C -1.992 174.697 176.300 0.649 0.000 1.004 221 R CA -1.129 55.264 56.100 0.489 0.000 0.895 221 R CB 2.750 33.281 30.300 0.385 0.000 1.191 221 R HN 0.532 nan 8.270 nan 0.000 0.444 222 L N 1.107 122.547 121.223 0.360 0.000 2.457 222 L HA 0.584 4.926 4.340 0.003 0.000 0.266 222 L C -0.737 176.224 176.870 0.151 0.000 0.979 222 L CA -0.090 54.833 54.840 0.139 0.000 0.857 222 L CB 1.929 43.738 42.059 -0.417 0.000 1.213 222 L HN 0.763 nan 8.230 nan 0.000 0.418 223 G N 5.229 114.177 108.800 0.248 0.000 2.371 223 G HA2 0.641 4.603 3.960 0.003 0.000 0.326 223 G HA3 0.641 4.603 3.960 0.003 0.000 0.326 223 G C -1.293 173.728 174.900 0.202 0.000 1.127 223 G CA -0.567 44.703 45.100 0.283 0.000 0.885 223 G HN 0.592 nan 8.290 nan 0.000 0.477 224 L N 1.205 122.552 121.223 0.208 0.000 2.362 224 L HA 0.775 5.117 4.340 0.003 0.000 0.275 224 L C 0.145 177.150 176.870 0.224 0.000 0.998 224 L CA -0.626 54.323 54.840 0.182 0.000 0.820 224 L CB 2.584 44.748 42.059 0.174 0.000 1.270 224 L HN 0.644 nan 8.230 nan 0.000 0.415 225 T N 0.639 115.310 114.554 0.196 0.000 2.786 225 T HA 0.570 4.922 4.350 0.003 0.000 0.316 225 T C -0.382 174.375 174.700 0.095 0.000 1.503 225 T CA 0.343 62.554 62.100 0.184 0.000 1.019 225 T CB 1.771 70.774 68.868 0.226 0.000 1.415 225 T HN 0.586 nan 8.240 nan 0.000 0.496 226 A N 1.282 124.112 122.820 0.017 0.000 2.390 226 A HA 0.535 4.857 4.320 0.003 0.000 0.232 226 A C 0.304 177.843 177.584 -0.075 0.000 1.233 226 A CA 0.282 52.307 52.037 -0.020 0.000 0.907 226 A CB 0.113 19.104 19.000 -0.017 0.000 0.967 226 A HN 0.893 nan 8.150 nan 0.000 0.512 227 T N -1.819 112.668 114.554 -0.112 0.000 3.505 227 T HA 0.135 4.487 4.350 0.003 0.000 0.308 227 T C 0.047 174.696 174.700 -0.086 0.000 0.767 227 T CA -0.474 61.551 62.100 -0.125 0.000 1.194 227 T CB -0.505 68.228 68.868 -0.224 0.000 0.997 227 T HN 0.204 nan 8.240 nan 0.000 0.504 228 F N 2.298 122.177 119.950 -0.118 0.000 2.250 228 F HA -0.001 4.528 4.527 0.003 0.000 0.301 228 F C 0.917 176.622 175.800 -0.159 0.000 1.077 228 F CA 0.864 58.823 58.000 -0.068 0.000 1.348 228 F CB 0.213 39.197 39.000 -0.027 0.000 1.040 228 F HN 0.316 nan 8.300 nan 0.000 0.509 229 E N 2.197 122.270 120.200 -0.212 0.000 2.259 229 E HA 0.189 4.541 4.350 0.003 0.000 0.281 229 E C -0.478 175.888 176.600 -0.391 0.000 1.037 229 E CA -0.014 56.064 56.400 -0.537 0.000 0.854 229 E CB 0.809 30.327 29.700 -0.304 0.000 1.051 229 E HN 0.375 nan 8.360 nan 0.000 0.409 230 R N 1.969 122.239 120.500 -0.383 0.000 2.445 230 R HA 0.075 4.417 4.340 0.003 0.000 0.308 230 R C 1.305 177.593 176.300 -0.019 0.000 0.961 230 R CA -0.610 55.431 56.100 -0.099 0.000 0.862 230 R CB 1.541 31.841 30.300 -0.000 0.000 1.144 230 R HN 0.528 nan 8.270 nan 0.000 0.447 231 E N 2.655 122.839 120.200 -0.027 0.000 2.048 231 E HA -0.268 4.084 4.350 0.003 0.000 0.202 231 E C 0.426 177.038 176.600 0.020 0.000 1.021 231 E CA 2.575 58.971 56.400 -0.007 0.000 0.825 231 E CB 0.095 29.787 29.700 -0.014 0.000 0.756 231 E HN 0.743 nan 8.360 nan 0.000 0.454 232 D N -1.304 119.104 120.400 0.013 0.000 2.389 232 D HA -0.022 4.620 4.640 0.003 0.000 0.221 232 D C 1.428 177.740 176.300 0.019 0.000 0.974 232 D CA 1.256 55.259 54.000 0.005 0.000 0.923 232 D CB -0.532 40.257 40.800 -0.017 0.000 0.892 232 D HN 0.447 nan 8.370 nan 0.000 0.518 233 G N 0.324 109.175 108.800 0.085 0.000 2.179 233 G HA2 -0.428 3.534 3.960 0.003 0.000 0.260 233 G HA3 -0.428 3.534 3.960 0.003 0.000 0.260 233 G C 1.137 175.969 174.900 -0.114 0.000 0.977 233 G CA 0.222 45.386 45.100 0.107 0.000 0.641 233 G HN 0.400 nan 8.290 nan 0.000 0.533 234 R N 0.350 120.816 120.500 -0.057 0.000 2.293 234 R HA -0.075 4.266 4.340 0.003 0.000 0.219 234 R C 2.186 178.346 176.300 -0.234 0.000 1.091 234 R CA 1.226 57.242 56.100 -0.141 0.000 1.004 234 R CB -0.418 29.826 30.300 -0.094 0.000 0.865 234 R HN 0.863 nan 8.270 nan 0.000 0.469 235 H N -0.329 118.615 119.070 -0.210 0.000 2.567 235 H HA 0.011 4.569 4.556 0.003 0.000 0.276 235 H C 0.741 175.929 175.328 -0.233 0.000 1.016 235 H CA 0.432 56.260 56.048 -0.366 0.000 1.186 235 H CB 0.107 29.475 29.762 -0.656 0.000 1.351 235 H HN 0.133 nan 8.280 nan 0.000 0.605 236 E N 1.366 121.174 120.200 -0.654 0.000 2.274 236 E HA -0.053 4.299 4.350 0.003 0.000 0.194 236 E C 2.315 178.831 176.600 -0.141 0.000 0.996 236 E CA 0.654 56.848 56.400 -0.344 0.000 0.840 236 E CB 0.038 29.557 29.700 -0.303 0.000 0.772 236 E HN 0.756 nan 8.360 nan 0.000 0.491 237 I N -1.709 118.771 120.570 -0.151 0.000 2.761 237 I HA -0.101 4.071 4.170 0.003 0.000 0.261 237 I C 1.883 177.950 176.117 -0.083 0.000 1.198 237 I CA 0.516 61.754 61.300 -0.103 0.000 1.482 237 I CB -0.155 37.774 38.000 -0.118 0.000 1.100 237 I HN -0.036 nan 8.210 nan 0.000 0.445 238 L N 1.442 122.629 121.223 -0.059 0.000 2.046 238 L HA -0.171 4.171 4.340 0.003 0.000 0.208 238 L C 2.684 179.613 176.870 0.099 0.000 1.077 238 L CA 1.562 56.410 54.840 0.014 0.000 0.747 238 L CB -0.735 41.371 42.059 0.079 0.000 0.896 238 L HN 0.206 nan 8.230 nan 0.000 0.432 239 K N -0.008 120.483 120.400 0.153 0.000 2.127 239 K HA -0.289 4.033 4.320 0.003 0.000 0.208 239 K C 2.011 178.663 176.600 0.086 0.000 1.047 239 K CA 2.054 58.430 56.287 0.148 0.000 0.927 239 K CB -0.154 32.426 32.500 0.134 0.000 0.716 239 K HN 0.328 nan 8.250 nan 0.000 0.450 240 E N 0.390 120.611 120.200 0.035 0.000 2.250 240 E HA -0.088 4.264 4.350 0.003 0.000 0.192 240 E C 1.728 178.275 176.600 -0.089 0.000 0.986 240 E CA 0.434 56.850 56.400 0.027 0.000 0.849 240 E CB 0.534 30.259 29.700 0.042 0.000 0.797 240 E HN 0.230 nan 8.360 nan 0.000 0.482 241 V N -2.795 116.991 119.914 -0.212 0.000 2.949 241 V HA 0.123 4.245 4.120 0.003 0.000 0.245 241 V C 1.680 177.702 176.094 -0.119 0.000 1.086 241 V CA 0.396 62.448 62.300 -0.413 0.000 1.097 241 V CB 0.713 32.245 31.823 -0.484 0.000 0.762 241 V HN 0.103 nan 8.190 nan 0.000 0.470 242 V N 0.468 120.388 119.914 0.011 0.000 2.996 242 V HA 0.768 4.890 4.120 0.003 0.000 0.235 242 V C 1.093 177.303 176.094 0.193 0.000 1.205 242 V CA 1.018 63.410 62.300 0.152 0.000 1.225 242 V CB 0.355 32.281 31.823 0.172 0.000 0.995 242 V HN 1.001 nan 8.190 nan 0.000 0.484 243 G N -0.795 108.106 108.800 0.169 0.000 2.348 243 G HA2 0.378 4.340 3.960 0.003 0.000 0.606 243 G HA3 0.378 4.340 3.960 0.003 0.000 0.606 243 G C -0.165 174.847 174.900 0.187 0.000 1.466 243 G CA -0.515 44.684 45.100 0.164 0.000 0.950 243 G HN 0.623 nan 8.290 nan 0.000 0.657 244 G N -0.256 108.624 108.800 0.132 0.000 2.611 244 G HA2 0.511 4.473 3.960 0.003 0.000 0.273 244 G HA3 0.511 4.473 3.960 0.003 0.000 0.273 244 G C 0.255 175.101 174.900 -0.089 0.000 1.305 244 G CA -0.551 44.593 45.100 0.074 0.000 1.010 244 G HN 0.719 nan 8.290 nan 0.000 0.509 245 K N -0.419 119.737 120.400 -0.406 0.000 2.447 245 K HA 0.146 4.468 4.320 0.003 0.000 0.281 245 K C 1.119 177.659 176.600 -0.101 0.000 1.031 245 K CA 0.008 56.063 56.287 -0.388 0.000 1.019 245 K CB 1.328 33.488 32.500 -0.567 0.000 0.918 245 K HN 0.315 nan 8.250 nan 0.000 0.476 246 V N 0.762 120.699 119.914 0.038 0.000 3.645 246 V HA 0.326 4.448 4.120 0.003 0.000 0.275 246 V C -0.208 176.017 176.094 0.218 0.000 1.356 246 V CA -0.104 62.270 62.300 0.123 0.000 1.051 246 V CB -0.273 31.662 31.823 0.186 0.000 0.828 246 V HN 0.631 nan 8.190 nan 0.000 0.441 247 F N 0.977 120.929 119.950 0.002 0.000 2.683 247 F HA 0.677 5.206 4.527 0.003 0.000 0.333 247 F C -1.084 174.686 175.800 -0.049 0.000 1.160 247 F CA -0.950 57.054 58.000 0.006 0.000 1.099 247 F CB 1.401 40.438 39.000 0.061 0.000 1.344 247 F HN 0.209 nan 8.300 nan 0.000 0.534 248 E N 5.687 125.690 120.200 -0.330 0.000 2.359 248 E HA 0.832 5.184 4.350 0.003 0.000 0.266 248 E C -2.121 174.191 176.600 -0.479 0.000 0.920 248 E CA -0.851 55.373 56.400 -0.295 0.000 0.788 248 E CB 2.377 31.842 29.700 -0.391 0.000 1.279 248 E HN 0.797 nan 8.360 nan 0.000 0.438 249 L N 3.309 124.277 121.223 -0.424 0.000 2.588 249 L HA 0.425 4.767 4.340 0.003 0.000 0.263 249 L C -1.648 174.978 176.870 -0.408 0.000 0.935 249 L CA -0.681 53.981 54.840 -0.297 0.000 0.891 249 L CB 1.078 43.161 42.059 0.040 0.000 1.318 249 L HN 0.601 nan 8.230 nan 0.000 0.409 250 F N 4.686 124.609 119.950 -0.045 0.000 2.404 250 F HA 0.418 4.947 4.527 0.003 0.000 0.339 250 F C -1.398 174.372 175.800 -0.051 0.000 1.105 250 F CA -1.807 56.169 58.000 -0.040 0.000 1.087 250 F CB 0.562 39.533 39.000 -0.047 0.000 1.143 250 F HN 0.351 nan 8.300 nan 0.000 0.491 251 P HA -0.284 nan 4.420 nan 0.000 0.219 251 P C 1.357 178.666 177.300 0.015 0.000 1.153 251 P CA 1.980 65.100 63.100 0.033 0.000 0.865 251 P CB 0.060 31.780 31.700 0.033 0.000 0.788 252 D N -1.335 119.093 120.400 0.046 0.000 2.178 252 D HA -0.115 4.527 4.640 0.003 0.000 0.201 252 D C 1.379 177.668 176.300 -0.019 0.000 0.980 252 D CA 1.163 55.166 54.000 0.004 0.000 0.842 252 D CB -0.913 39.885 40.800 -0.005 0.000 0.948 252 D HN 0.094 nan 8.370 nan 0.000 0.472 253 S N -0.364 115.339 115.700 0.006 0.000 2.942 253 S HA 0.111 4.583 4.470 0.003 0.000 0.244 253 S C 0.519 175.048 174.600 -0.119 0.000 1.011 253 S CA -0.475 57.707 58.200 -0.030 0.000 1.102 253 S CB -0.626 62.591 63.200 0.028 0.000 0.812 253 S HN 0.198 nan 8.310 nan 0.000 0.486 254 L N 1.443 122.572 121.223 -0.157 0.000 3.209 254 L HA 0.537 4.879 4.340 0.003 0.000 0.279 254 L C 0.643 177.354 176.870 -0.265 0.000 1.301 254 L CA 0.002 54.670 54.840 -0.288 0.000 1.004 254 L CB -0.784 41.104 42.059 -0.284 0.000 1.402 254 L HN 0.364 nan 8.230 nan 0.000 0.577 255 A N -1.106 121.605 122.820 -0.182 0.000 2.858 255 A HA 0.929 5.251 4.320 0.003 0.000 0.232 255 A C 0.690 178.214 177.584 -0.100 0.000 1.258 255 A CA -0.015 51.945 52.037 -0.128 0.000 0.909 255 A CB 0.267 19.222 19.000 -0.076 0.000 1.491 255 A HN 0.477 nan 8.150 nan 0.000 0.472 256 G N -0.651 108.120 108.800 -0.048 0.000 2.801 256 G HA2 -0.092 3.870 3.960 0.003 0.000 0.244 256 G HA3 -0.092 3.870 3.960 0.003 0.000 0.244 256 G C -0.228 174.682 174.900 0.015 0.000 1.385 256 G CA 0.037 45.129 45.100 -0.013 0.000 0.894 256 G HN 0.792 nan 8.290 nan 0.000 0.562 257 K N 0.295 120.722 120.400 0.045 0.000 2.455 257 K HA 0.179 4.501 4.320 0.003 0.000 0.269 257 K C 0.644 177.337 176.600 0.155 0.000 0.972 257 K CA 0.473 56.812 56.287 0.086 0.000 0.938 257 K CB 0.330 32.874 32.500 0.074 0.000 0.931 257 K HN 0.828 nan 8.250 nan 0.000 0.507 262 Y N -2.228 118.017 120.300 -0.091 0.000 2.620 262 Y HA 0.587 5.139 4.550 0.003 0.000 0.331 262 Y C -0.996 174.827 175.900 -0.127 0.000 1.173 262 Y CA -1.106 56.937 58.100 -0.095 0.000 1.076 262 Y CB 0.940 39.352 38.460 -0.080 0.000 1.336 262 Y HN -0.086 nan 8.280 nan 0.000 0.459 263 T N 0.766 115.219 114.554 -0.167 0.000 2.863 263 T HA 0.774 5.126 4.350 0.003 0.000 0.285 263 T C -1.106 173.479 174.700 -0.192 0.000 1.009 263 T CA -0.661 61.278 62.100 -0.270 0.000 0.989 263 T CB 1.640 70.378 68.868 -0.217 0.000 1.004 263 T HN 0.567 nan 8.240 nan 0.000 0.455 264 I N 2.182 122.624 120.570 -0.213 0.000 2.359 264 I HA 0.435 4.607 4.170 0.003 0.000 0.294 264 I C 0.316 176.325 176.117 -0.181 0.000 0.987 264 I CA -0.431 60.778 61.300 -0.152 0.000 1.225 264 I CB 1.565 39.507 38.000 -0.096 0.000 1.366 264 I HN 0.591 nan 8.210 nan 0.000 0.466 265 K N 6.413 126.675 120.400 -0.230 0.000 2.483 265 K HA 0.510 4.832 4.320 0.003 0.000 0.256 265 K C -0.649 175.871 176.600 -0.134 0.000 0.961 265 K CA -0.742 55.420 56.287 -0.208 0.000 0.873 265 K CB 1.593 33.877 32.500 -0.360 0.000 1.107 265 K HN 0.449 nan 8.250 nan 0.000 0.432 266 R N 2.814 123.254 120.500 -0.100 0.000 2.308 266 R HA 0.435 4.777 4.340 0.003 0.000 0.305 266 R C -0.172 175.981 176.300 -0.245 0.000 1.053 266 R CA -0.241 55.736 56.100 -0.205 0.000 0.957 266 R CB 0.788 30.933 30.300 -0.258 0.000 1.022 266 R HN 0.450 nan 8.270 nan 0.000 0.461 267 I N 4.141 124.525 120.570 -0.310 0.000 2.418 267 I HA 0.305 4.477 4.170 0.003 0.000 0.287 267 I C -0.793 175.117 176.117 -0.345 0.000 1.008 267 I CA -0.684 60.510 61.300 -0.177 0.000 1.104 267 I CB 1.227 39.238 38.000 0.019 0.000 1.264 267 I HN 0.365 nan 8.210 nan 0.000 0.438 268 F N 5.874 125.843 119.950 0.032 0.000 2.425 268 F HA 0.626 5.155 4.527 0.004 0.000 0.331 268 F C 0.274 176.044 175.800 -0.051 0.000 1.085 268 F CA -0.940 57.045 58.000 -0.024 0.000 1.028 268 F CB 1.697 40.684 39.000 -0.020 0.000 1.177 268 F HN 0.145 nan 8.300 nan 0.000 0.487 269 V N 0.535 120.479 119.914 0.050 0.000 2.709 269 V HA 0.728 4.850 4.120 0.003 0.000 0.308 269 V C -3.097 172.929 176.094 -0.112 0.000 1.062 269 V CA -2.855 59.433 62.300 -0.020 0.000 0.901 269 V CB 1.951 33.752 31.823 -0.037 0.000 1.003 269 V HN 0.466 nan 8.190 nan 0.000 0.425 270 P HA 0.444 nan 4.420 nan 0.000 0.278 270 P C -0.471 176.743 177.300 -0.144 0.000 1.238 270 P CA -0.405 62.575 63.100 -0.199 0.000 0.794 270 P CB 0.754 32.377 31.700 -0.128 0.000 0.955 271 L N 1.873 122.991 121.223 -0.175 0.000 2.410 271 L HA 0.259 4.601 4.340 0.003 0.000 0.273 271 L C 0.913 177.737 176.870 -0.077 0.000 1.144 271 L CA -0.571 54.176 54.840 -0.154 0.000 0.863 271 L CB 0.207 42.133 42.059 -0.221 0.000 1.140 271 L HN 0.441 nan 8.230 nan 0.000 0.463 272 A N 3.028 125.814 122.820 -0.056 0.000 2.546 272 A HA -0.014 4.308 4.320 0.003 0.000 0.243 272 A C 1.204 178.781 177.584 -0.012 0.000 1.063 272 A CA -0.286 51.737 52.037 -0.023 0.000 0.757 272 A CB 0.201 19.191 19.000 -0.016 0.000 0.991 272 A HN 0.881 nan 8.150 nan 0.000 0.503 273 E N 1.587 121.789 120.200 0.004 0.000 2.169 273 E HA -0.239 4.113 4.350 0.003 0.000 0.202 273 E C 1.109 177.720 176.600 0.018 0.000 1.016 273 E CA 2.380 58.789 56.400 0.015 0.000 0.817 273 E CB -0.118 29.593 29.700 0.019 0.000 0.736 273 E HN 0.816 nan 8.360 nan 0.000 0.462 274 D N -0.088 120.320 120.400 0.014 0.000 2.123 274 D HA -0.163 4.479 4.640 0.003 0.000 0.196 274 D C 1.747 178.062 176.300 0.026 0.000 0.992 274 D CA 1.379 55.390 54.000 0.018 0.000 0.833 274 D CB -0.218 40.590 40.800 0.014 0.000 0.954 274 D HN 0.405 nan 8.370 nan 0.000 0.455 275 E N 0.570 120.781 120.200 0.018 0.000 2.015 275 E HA -0.187 4.165 4.350 0.003 0.000 0.191 275 E C 2.181 178.820 176.600 0.065 0.000 0.991 275 E CA 0.918 57.335 56.400 0.029 0.000 0.802 275 E CB -0.305 29.383 29.700 -0.019 0.000 0.759 275 E HN 0.350 nan 8.360 nan 0.000 0.447 276 R N 1.491 122.013 120.500 0.036 0.000 2.140 276 R HA -0.210 4.132 4.340 0.003 0.000 0.250 276 R C 2.196 178.570 176.300 0.122 0.000 1.150 276 R CA 2.017 58.164 56.100 0.079 0.000 0.966 276 R CB -1.318 29.012 30.300 0.050 0.000 0.869 276 R HN 0.028 nan 8.270 nan 0.000 0.445 277 V N 1.378 121.340 119.914 0.080 0.000 2.214 277 V HA -0.230 3.892 4.120 0.003 0.000 0.245 277 V C 2.117 178.255 176.094 0.072 0.000 1.047 277 V CA 2.301 64.640 62.300 0.065 0.000 0.998 277 V CB -0.671 31.177 31.823 0.042 0.000 0.633 277 V HN 0.294 nan 8.190 nan 0.000 0.446 278 E N -1.143 119.102 120.200 0.075 0.000 2.409 278 E HA -0.137 4.215 4.350 0.003 0.000 0.198 278 E C 1.755 178.410 176.600 0.091 0.000 1.024 278 E CA 0.669 57.108 56.400 0.065 0.000 0.861 278 E CB -0.318 29.416 29.700 0.058 0.000 0.788 278 E HN 0.741 nan 8.360 nan 0.000 0.521 279 Y N 0.513 120.812 120.300 -0.002 0.000 2.206 279 Y HA -0.013 4.538 4.550 0.003 0.000 0.292 279 Y C 2.139 178.040 175.900 0.001 0.000 1.123 279 Y CA 1.659 59.758 58.100 -0.002 0.000 1.142 279 Y CB 0.177 38.636 38.460 -0.002 0.000 1.006 279 Y HN 0.029 nan 8.280 nan 0.000 0.518 280 E N 0.028 120.297 120.200 0.115 0.000 2.216 280 E HA -0.125 4.227 4.350 0.003 0.000 0.192 280 E C 1.471 178.050 176.600 -0.035 0.000 0.988 280 E CA 0.587 57.007 56.400 0.033 0.000 0.834 280 E CB 0.016 29.768 29.700 0.087 0.000 0.772 280 E HN 0.350 nan 8.360 nan 0.000 0.479 281 K N 0.042 120.430 120.400 -0.020 0.000 2.551 281 K HA 0.057 4.379 4.320 0.003 0.000 0.192 281 K C 0.956 177.507 176.600 -0.082 0.000 1.027 281 K CA 0.108 56.373 56.287 -0.037 0.000 1.059 281 K CB 0.382 32.877 32.500 -0.009 0.000 0.831 281 K HN -0.080 nan 8.250 nan 0.000 0.508 282 R N 0.354 120.770 120.500 -0.141 0.000 2.535 282 R HA 0.032 4.374 4.340 0.003 0.000 0.323 282 R C 0.900 176.956 176.300 -0.407 0.000 0.979 282 R CA 0.344 56.322 56.100 -0.204 0.000 1.120 282 R CB 0.641 30.842 30.300 -0.165 0.000 1.306 282 R HN 0.441 nan 8.270 nan 0.000 0.540 283 E N -1.113 118.833 120.200 -0.423 0.000 2.500 283 E HA 0.077 4.429 4.350 0.003 0.000 0.217 283 E C 1.235 177.567 176.600 -0.447 0.000 0.848 283 E CA -0.219 55.764 56.400 -0.694 0.000 1.217 283 E CB 0.035 29.588 29.700 -0.244 0.000 1.217 283 E HN -0.112 nan 8.360 nan 0.000 0.573 284 K N 1.564 121.840 120.400 -0.208 0.000 2.616 284 K HA 0.020 4.342 4.320 0.003 0.000 0.192 284 K C 1.544 178.092 176.600 -0.086 0.000 1.031 284 K CA 0.585 56.819 56.287 -0.088 0.000 1.004 284 K CB 0.319 32.791 32.500 -0.048 0.000 0.810 284 K HN 0.162 nan 8.250 nan 0.000 0.497 285 V N 0.472 120.273 119.914 -0.189 0.000 2.575 285 V HA -0.121 4.001 4.120 0.003 0.000 0.242 285 V C 1.386 177.542 176.094 0.103 0.000 1.045 285 V CA 0.960 63.212 62.300 -0.079 0.000 1.065 285 V CB -0.229 31.527 31.823 -0.113 0.000 0.717 285 V HN 0.481 nan 8.190 nan 0.000 0.467 286 Y N -0.389 120.016 120.300 0.175 0.000 2.497 286 Y HA 0.431 4.983 4.550 0.003 0.000 0.265 286 Y C 2.024 178.032 175.900 0.180 0.000 1.111 286 Y CA -0.303 57.934 58.100 0.230 0.000 1.288 286 Y CB -0.989 37.534 38.460 0.106 0.000 1.082 286 Y HN 0.130 nan 8.280 nan 0.000 0.536 287 K N 0.717 121.368 120.400 0.417 0.000 2.211 287 K HA -0.168 4.154 4.320 0.003 0.000 0.203 287 K C 1.738 178.450 176.600 0.187 0.000 1.050 287 K CA 1.469 57.919 56.287 0.272 0.000 0.945 287 K CB -0.062 32.553 32.500 0.191 0.000 0.732 287 K HN 0.420 nan 8.250 nan 0.000 0.451 288 Q N -0.530 119.369 119.800 0.166 0.000 2.365 288 Q HA -0.017 4.325 4.340 0.003 0.000 0.203 288 Q C 0.824 176.893 176.000 0.115 0.000 0.929 288 Q CA 0.151 56.010 55.803 0.093 0.000 0.948 288 Q CB 0.300 29.060 28.738 0.036 0.000 1.043 288 Q HN 0.164 nan 8.270 nan 0.000 0.505 289 F N -0.691 119.302 119.950 0.072 0.000 2.480 289 F HA 0.153 4.682 4.527 0.003 0.000 0.280 289 F C 1.385 177.204 175.800 0.033 0.000 1.002 289 F CA 0.315 58.351 58.000 0.059 0.000 1.325 289 F CB -0.091 38.972 39.000 0.104 0.000 1.134 289 F HN -0.009 nan 8.300 nan 0.000 0.646 290 L N 0.090 121.507 121.223 0.323 0.000 1.961 290 L HA -0.164 4.178 4.340 0.003 0.000 0.210 290 L C 2.291 179.231 176.870 0.117 0.000 1.072 290 L CA 1.467 56.398 54.840 0.151 0.000 0.749 290 L CB -0.615 41.480 42.059 0.060 0.000 0.889 290 L HN -0.056 nan 8.230 nan 0.000 0.432 291 R N -0.326 120.236 120.500 0.104 0.000 2.357 291 R HA -0.027 4.315 4.340 0.003 0.000 0.202 291 R C 1.742 178.073 176.300 0.051 0.000 1.047 291 R CA 0.457 56.596 56.100 0.066 0.000 1.034 291 R CB -0.117 30.220 30.300 0.062 0.000 0.875 291 R HN 0.391 nan 8.270 nan 0.000 0.473 292 A N 0.853 123.716 122.820 0.073 0.000 1.903 292 A HA -0.080 4.242 4.320 0.003 0.000 0.217 292 A C 1.892 179.488 177.584 0.020 0.000 1.387 292 A CA 0.488 52.539 52.037 0.024 0.000 0.604 292 A CB -0.382 18.606 19.000 -0.019 0.000 1.043 292 A HN 0.101 nan 8.150 nan 0.000 0.481 293 R N -0.666 119.866 120.500 0.054 0.000 2.249 293 R HA 0.024 4.366 4.340 0.003 0.000 0.230 293 R C 1.268 177.587 176.300 0.032 0.000 1.121 293 R CA 1.713 57.840 56.100 0.045 0.000 0.997 293 R CB -0.469 29.890 30.300 0.098 0.000 0.867 293 R HN 1.026 nan 8.270 nan 0.000 0.465 294 G N -0.768 108.054 108.800 0.037 0.000 2.792 294 G HA2 -0.271 3.691 3.960 0.003 0.000 0.201 294 G HA3 -0.271 3.691 3.960 0.003 0.000 0.201 294 G C -0.131 174.781 174.900 0.019 0.000 1.322 294 G CA -0.142 44.968 45.100 0.016 0.000 0.910 294 G HN 0.297 nan 8.290 nan 0.000 0.535 295 I N 4.264 124.847 120.570 0.021 0.000 2.483 295 I HA 0.525 4.697 4.170 0.003 0.000 0.291 295 I C 1.170 177.290 176.117 0.004 0.000 1.112 295 I CA 0.575 61.879 61.300 0.006 0.000 1.350 295 I CB 0.198 38.195 38.000 -0.005 0.000 1.419 295 I HN 0.617 nan 8.210 nan 0.000 0.523 299 R N 1.026 121.512 120.500 -0.025 0.000 2.343 299 R HA 0.675 5.017 4.340 0.003 0.000 0.320 299 R C 0.569 176.860 176.300 -0.015 0.000 0.956 299 R CA 0.340 56.435 56.100 -0.008 0.000 0.836 299 R CB 0.388 30.687 30.300 -0.001 0.000 1.151 299 R HN 1.090 nan 8.270 nan 0.000 0.450 300 A N 0.318 123.148 122.820 0.016 0.000 3.100 300 A HA 0.099 4.421 4.320 0.003 0.000 0.268 300 A C 1.242 178.786 177.584 -0.066 0.000 1.227 300 A CA 2.528 54.589 52.037 0.039 0.000 0.967 300 A CB -2.387 16.636 19.000 0.038 0.000 1.066 300 A HN 2.882 nan 8.150 nan 0.000 0.787 301 E N -3.486 116.633 120.200 -0.134 0.000 2.298 301 E HA 0.174 4.526 4.350 0.003 0.000 0.235 301 E C 0.898 177.342 176.600 -0.260 0.000 1.167 301 E CA 2.025 58.254 56.400 -0.284 0.000 0.708 301 E CB -2.971 26.357 29.700 -0.621 0.000 1.236 301 E HN 2.583 nan 8.360 nan 0.000 0.386 302 D N -1.807 118.502 120.400 -0.151 0.000 2.431 302 D HA 0.342 4.984 4.640 0.003 0.000 0.255 302 D C 1.416 177.635 176.300 -0.136 0.000 1.221 302 D CA 2.204 56.134 54.000 -0.117 0.000 1.004 302 D CB -1.493 39.264 40.800 -0.070 0.000 0.914 302 D HN 1.960 nan 8.370 nan 0.000 0.504 303 F N 0.699 120.528 119.950 -0.202 0.000 2.559 303 F HA 0.083 4.612 4.527 0.003 0.000 0.286 303 F C 2.240 177.910 175.800 -0.218 0.000 1.108 303 F CA 0.597 58.478 58.000 -0.199 0.000 1.436 303 F CB -0.463 38.399 39.000 -0.230 0.000 1.130 303 F HN 0.459 nan 8.300 nan 0.000 0.584 304 N N 0.941 119.473 118.700 -0.280 0.000 2.550 304 N HA -0.169 4.573 4.740 0.003 0.000 0.186 304 N C 1.432 176.865 175.510 -0.129 0.000 1.110 304 N CA 1.179 54.084 53.050 -0.242 0.000 0.912 304 N CB -0.452 37.840 38.487 -0.326 0.000 0.968 304 N HN 0.688 nan 8.380 nan 0.000 0.448 305 K N 1.155 121.488 120.400 -0.112 0.000 2.155 305 K HA 0.005 4.327 4.320 0.003 0.000 0.203 305 K C 1.767 178.337 176.600 -0.049 0.000 1.052 305 K CA 1.151 57.402 56.287 -0.060 0.000 0.948 305 K CB -0.058 32.409 32.500 -0.054 0.000 0.728 305 K HN 0.214 nan 8.250 nan 0.000 0.448 306 I N 0.430 120.959 120.570 -0.069 0.000 3.928 306 I HA 0.148 4.320 4.170 0.003 0.000 0.335 306 I C 1.300 177.380 176.117 -0.063 0.000 1.325 306 I CA 0.174 61.441 61.300 -0.055 0.000 1.107 306 I CB 0.432 38.397 38.000 -0.058 0.000 1.014 306 I HN 0.044 nan 8.210 nan 0.000 0.400 307 V N -0.375 119.492 119.914 -0.078 0.000 3.645 307 V HA 0.274 4.396 4.120 0.003 0.000 0.275 307 V C 0.917 177.003 176.094 -0.013 0.000 1.356 307 V CA 0.335 62.586 62.300 -0.082 0.000 1.051 307 V CB 0.140 31.867 31.823 -0.161 0.000 0.828 307 V HN 0.559 nan 8.190 nan 0.000 0.441 318 E N 0.362 120.765 120.200 0.339 0.000 2.290 318 E HA 0.472 4.823 4.350 0.003 0.000 0.195 318 E C 1.540 178.291 176.600 0.253 0.000 0.938 318 E CA 0.721 57.264 56.400 0.238 0.000 1.018 318 E CB -0.469 29.362 29.700 0.217 0.000 1.042 318 E HN 0.388 nan 8.360 nan 0.000 0.483 319 A N 1.143 124.154 122.820 0.319 0.000 2.081 319 A HA 0.365 4.687 4.320 0.003 0.000 0.214 319 A C 2.498 180.265 177.584 0.304 0.000 1.158 319 A CA 1.151 53.388 52.037 0.333 0.000 0.724 319 A CB -0.997 18.173 19.000 0.283 0.000 0.826 319 A HN 0.256 nan 8.150 nan 0.000 0.463 320 L N 0.138 121.518 121.223 0.261 0.000 2.005 320 L HA 0.019 4.361 4.340 0.003 0.000 0.207 320 L C 2.605 179.620 176.870 0.241 0.000 1.072 320 L CA 2.553 57.542 54.840 0.249 0.000 0.744 320 L CB -1.726 40.505 42.059 0.287 0.000 0.895 320 L HN 0.601 nan 8.230 nan 0.000 0.433 321 R N -0.262 120.355 120.500 0.194 0.000 2.185 321 R HA -0.165 4.177 4.340 0.003 0.000 0.247 321 R C 2.358 178.746 176.300 0.147 0.000 1.159 321 R CA 1.681 57.862 56.100 0.134 0.000 0.988 321 R CB -0.421 29.940 30.300 0.103 0.000 0.871 321 R HN 0.688 nan 8.270 nan 0.000 0.458 322 A N 0.777 123.720 122.820 0.205 0.000 1.832 322 A HA -0.204 4.118 4.320 0.003 0.000 0.214 322 A C 1.878 179.650 177.584 0.314 0.000 1.200 322 A CA 1.074 53.223 52.037 0.187 0.000 0.610 322 A CB -1.282 17.800 19.000 0.136 0.000 0.842 322 A HN 0.724 nan 8.150 nan 0.000 0.444 323 W N 1.060 122.557 121.300 0.328 0.000 2.982 323 W HA -0.011 4.651 4.660 0.003 0.000 0.239 323 W C 0.766 177.362 176.519 0.128 0.000 1.303 323 W CA 1.255 58.734 57.345 0.224 0.000 1.448 323 W CB 0.052 29.551 29.460 0.064 0.000 1.133 323 W HN 0.588 nan 8.180 nan 0.000 0.698 324 E N -0.655 119.640 120.200 0.159 0.000 2.372 324 E HA -0.121 4.231 4.350 0.003 0.000 0.201 324 E C 1.485 178.104 176.600 0.031 0.000 0.938 324 E CA 0.305 56.751 56.400 0.077 0.000 0.944 324 E CB 0.137 29.898 29.700 0.102 0.000 0.937 324 E HN -0.013 nan 8.360 nan 0.000 0.495 325 E N 1.067 121.286 120.200 0.032 0.000 2.276 325 E HA 0.097 4.449 4.350 0.003 0.000 0.193 325 E C 1.548 178.147 176.600 -0.001 0.000 0.983 325 E CA 0.827 57.239 56.400 0.021 0.000 0.861 325 E CB 0.142 29.854 29.700 0.020 0.000 0.817 325 E HN 0.190 nan 8.360 nan 0.000 0.485 326 A N 1.063 123.825 122.820 -0.097 0.000 1.826 326 A HA -0.061 4.261 4.320 0.003 0.000 0.214 326 A C 2.110 179.724 177.584 0.051 0.000 1.212 326 A CA 1.129 53.023 52.037 -0.239 0.000 0.605 326 A CB -0.460 18.177 19.000 -0.605 0.000 0.861 326 A HN 0.063 nan 8.150 nan 0.000 0.447 327 R N -0.247 120.153 120.500 -0.168 0.000 2.226 327 R HA -0.154 4.188 4.340 0.003 0.000 0.246 327 R C 2.197 178.587 176.300 0.149 0.000 1.161 327 R CA 1.533 57.592 56.100 -0.068 0.000 0.997 327 R CB -0.704 29.430 30.300 -0.277 0.000 0.870 327 R HN 0.671 nan 8.270 nan 0.000 0.465 328 R N 0.328 120.881 120.500 0.088 0.000 2.055 328 R HA 0.044 4.386 4.340 0.003 0.000 0.226 328 R C 2.061 178.414 176.300 0.088 0.000 1.135 328 R CA 0.906 57.058 56.100 0.086 0.000 0.959 328 R CB -0.113 30.247 30.300 0.099 0.000 0.854 328 R HN 0.123 nan 8.270 nan 0.000 0.431 329 I N 0.858 121.510 120.570 0.136 0.000 3.334 329 I HA -0.067 4.105 4.170 0.003 0.000 0.282 329 I C 1.777 177.922 176.117 0.048 0.000 1.313 329 I CA 0.621 61.998 61.300 0.128 0.000 1.396 329 I CB 0.048 38.174 38.000 0.209 0.000 1.054 329 I HN 0.248 nan 8.210 nan 0.000 0.495 330 A N -0.445 122.405 122.820 0.049 0.000 2.229 330 A HA 0.177 4.499 4.320 0.003 0.000 0.211 330 A C 1.751 179.226 177.584 -0.182 0.000 1.193 330 A CA 0.048 51.992 52.037 -0.156 0.000 0.879 330 A CB -0.226 18.699 19.000 -0.124 0.000 0.911 330 A HN 0.275 nan 8.150 nan 0.000 0.492 331 F N 1.652 121.480 119.950 -0.205 0.000 2.473 331 F HA -0.039 4.490 4.527 0.003 0.000 0.294 331 F C 2.402 178.068 175.800 -0.222 0.000 1.103 331 F CA 1.220 59.045 58.000 -0.292 0.000 1.442 331 F CB 0.117 38.725 39.000 -0.652 0.000 1.097 331 F HN 0.447 nan 8.300 nan 0.000 0.547 332 N N 0.044 118.752 118.700 0.013 0.000 2.124 332 N HA -0.136 4.606 4.740 0.003 0.000 0.189 332 N C 0.720 176.237 175.510 0.011 0.000 1.050 332 N CA 1.248 54.318 53.050 0.033 0.000 0.848 332 N CB -1.149 37.363 38.487 0.043 0.000 1.027 332 N HN 0.019 nan 8.380 nan 0.000 0.435 333 S N 0.638 116.323 115.700 -0.024 0.000 4.483 333 S HA -0.191 4.281 4.470 0.003 0.000 0.553 333 S C 0.855 175.449 174.600 -0.010 0.000 0.944 333 S CA 0.652 58.827 58.200 -0.042 0.000 1.234 333 S CB -0.362 62.785 63.200 -0.088 0.000 2.206 333 S HN 0.548 nan 8.310 nan 0.000 0.355 334 K N 4.324 124.721 120.400 -0.004 0.000 2.063 334 K HA -0.165 4.157 4.320 0.003 0.000 0.208 334 K C 1.912 178.520 176.600 0.013 0.000 1.048 334 K CA 1.664 57.957 56.287 0.010 0.000 0.928 334 K CB -0.259 32.244 32.500 0.004 0.000 0.713 334 K HN 0.610 nan 8.250 nan 0.000 0.442 335 N N 0.933 119.631 118.700 -0.005 0.000 2.272 335 N HA -0.130 4.612 4.740 0.003 0.000 0.185 335 N C 1.465 176.977 175.510 0.002 0.000 1.014 335 N CA 0.904 53.952 53.050 -0.003 0.000 0.870 335 N CB 0.061 38.535 38.487 -0.021 0.000 0.975 335 N HN 0.183 nan 8.380 nan 0.000 0.433 336 K N 1.255 121.652 120.400 -0.006 0.000 1.973 336 K HA -0.046 4.276 4.320 0.003 0.000 0.212 336 K C 2.081 178.702 176.600 0.034 0.000 1.047 336 K CA 0.641 56.925 56.287 -0.005 0.000 0.937 336 K CB -0.579 31.912 32.500 -0.015 0.000 0.721 336 K HN 0.130 nan 8.250 nan 0.000 0.440 337 I N 1.389 122.006 120.570 0.078 0.000 2.163 337 I HA -0.271 3.901 4.170 0.003 0.000 0.243 337 I C 2.330 178.554 176.117 0.178 0.000 1.085 337 I CA 1.378 62.782 61.300 0.173 0.000 1.347 337 I CB -1.098 37.029 38.000 0.210 0.000 1.044 337 I HN 0.220 nan 8.210 nan 0.000 0.408 338 R N 0.674 121.236 120.500 0.102 0.000 2.117 338 R HA -0.228 4.114 4.340 0.003 0.000 0.243 338 R C 2.262 178.605 176.300 0.071 0.000 1.143 338 R CA 1.515 57.663 56.100 0.080 0.000 0.968 338 R CB -0.342 29.984 30.300 0.043 0.000 0.863 338 R HN 0.199 nan 8.270 nan 0.000 0.444 339 K N 0.958 121.386 120.400 0.047 0.000 2.062 339 K HA -0.078 4.244 4.320 0.003 0.000 0.205 339 K C 1.843 178.441 176.600 -0.002 0.000 1.051 339 K CA 0.797 57.096 56.287 0.021 0.000 0.941 339 K CB -0.364 32.141 32.500 0.007 0.000 0.719 339 K HN 0.028 nan 8.250 nan 0.000 0.440 340 L N 1.431 122.654 121.223 0.001 0.000 2.012 340 L HA -0.086 4.256 4.340 0.003 0.000 0.210 340 L C 2.267 179.110 176.870 -0.046 0.000 1.073 340 L CA 1.920 56.717 54.840 -0.072 0.000 0.748 340 L CB -0.758 41.237 42.059 -0.107 0.000 0.891 340 L HN 0.257 nan 8.230 nan 0.000 0.431 341 R N -0.387 120.187 120.500 0.123 0.000 2.133 341 R HA -0.227 4.115 4.340 0.003 0.000 0.247 341 R C 2.095 178.443 176.300 0.081 0.000 1.151 341 R CA 2.124 58.356 56.100 0.220 0.000 0.971 341 R CB -0.263 30.196 30.300 0.264 0.000 0.866 341 R HN 0.611 nan 8.270 nan 0.000 0.447 342 E N 0.023 120.245 120.200 0.036 0.000 2.072 342 E HA -0.172 4.180 4.350 0.003 0.000 0.191 342 E C 2.113 178.694 176.600 -0.032 0.000 0.985 342 E CA 1.453 57.858 56.400 0.008 0.000 0.801 342 E CB -0.102 29.604 29.700 0.010 0.000 0.750 342 E HN 0.444 nan 8.360 nan 0.000 0.452 343 I N 1.251 121.766 120.570 -0.090 0.000 2.202 343 I HA -0.279 3.893 4.170 0.003 0.000 0.242 343 I C 2.425 178.503 176.117 -0.064 0.000 1.091 343 I CA 0.969 62.171 61.300 -0.163 0.000 1.368 343 I CB -0.284 37.487 38.000 -0.381 0.000 1.058 343 I HN 0.090 nan 8.210 nan 0.000 0.410 344 L N 0.243 121.416 121.223 -0.084 0.000 2.013 344 L HA -0.259 4.083 4.340 0.003 0.000 0.212 344 L C 2.566 179.441 176.870 0.008 0.000 1.073 344 L CA 1.517 56.328 54.840 -0.047 0.000 0.753 344 L CB -0.687 41.312 42.059 -0.100 0.000 0.890 344 L HN 0.212 nan 8.230 nan 0.000 0.432 345 E N 0.101 120.305 120.200 0.007 0.000 2.031 345 E HA -0.244 4.108 4.350 0.003 0.000 0.193 345 E C 2.240 178.824 176.600 -0.027 0.000 0.994 345 E CA 1.240 57.644 56.400 0.006 0.000 0.800 345 E CB -0.136 29.573 29.700 0.014 0.000 0.752 345 E HN 0.209 nan 8.360 nan 0.000 0.447 346 R N -0.382 120.084 120.500 -0.057 0.000 2.152 346 R HA -0.095 4.247 4.340 0.003 0.000 0.232 346 R C 0.169 176.288 176.300 -0.302 0.000 1.117 346 R CA 1.102 57.105 56.100 -0.162 0.000 0.981 346 R CB 0.058 30.253 30.300 -0.176 0.000 0.870 346 R HN 0.205 nan 8.270 nan 0.000 0.451 347 H N 0.004 119.059 119.070 -0.025 0.000 2.539 347 H HA 0.268 4.826 4.556 0.003 0.000 0.247 347 H C -0.099 175.218 175.328 -0.019 0.000 1.363 347 H CA -0.308 55.732 56.048 -0.012 0.000 1.371 347 H CB 0.925 30.678 29.762 -0.016 0.000 1.438 347 H HN 0.176 nan 8.280 nan 0.000 0.523 348 R N 0.699 121.231 120.500 0.053 0.000 2.531 348 R HA 0.154 4.496 4.340 0.003 0.000 0.316 348 R C 0.742 177.051 176.300 0.016 0.000 0.955 348 R CA 0.028 56.146 56.100 0.029 0.000 1.120 348 R CB 0.993 31.301 30.300 0.014 0.000 1.361 348 R HN 0.072 nan 8.270 nan 0.000 0.534 349 K N 1.270 121.686 120.400 0.026 0.000 2.537 349 K HA 0.084 4.406 4.320 0.003 0.000 0.206 349 K C -1.160 175.456 176.600 0.026 0.000 1.041 349 K CA 0.064 56.359 56.287 0.013 0.000 1.090 349 K CB 0.766 33.270 32.500 0.007 0.000 0.833 349 K HN 0.139 nan 8.250 nan 0.000 0.493 350 D N 0.819 121.244 120.400 0.043 0.000 2.977 350 D HA 0.040 4.682 4.640 0.003 0.000 0.220 350 D C -0.829 175.476 176.300 0.008 0.000 1.267 350 D CA -1.031 52.995 54.000 0.043 0.000 0.884 350 D CB 0.814 41.682 40.800 0.113 0.000 1.667 350 D HN -0.190 nan 8.370 nan 0.000 0.536 351 K N 2.017 122.385 120.400 -0.054 0.000 2.448 351 K HA 0.363 4.685 4.320 0.003 0.000 0.278 351 K C 0.103 176.779 176.600 0.127 0.000 1.009 351 K CA -0.250 55.950 56.287 -0.144 0.000 0.995 351 K CB 0.739 32.993 32.500 -0.410 0.000 0.917 351 K HN 0.790 nan 8.250 nan 0.000 0.481 352 I N -1.281 119.424 120.570 0.225 0.000 2.934 352 I HA 0.532 4.704 4.170 0.003 0.000 0.306 352 I C -0.996 175.291 176.117 0.283 0.000 1.110 352 I CA -1.547 59.879 61.300 0.209 0.000 1.019 352 I CB 2.019 40.049 38.000 0.051 0.000 1.227 352 I HN 0.536 nan 8.210 nan 0.000 0.434 353 I N 5.140 125.780 120.570 0.117 0.000 2.537 353 I HA 0.383 4.555 4.170 0.003 0.000 0.276 353 I C 0.151 176.293 176.117 0.041 0.000 1.063 353 I CA -0.437 60.887 61.300 0.039 0.000 1.144 353 I CB 1.157 39.115 38.000 -0.070 0.000 1.252 353 I HN 0.494 nan 8.210 nan 0.000 0.480 354 I N 4.543 125.129 120.570 0.028 0.000 3.246 354 I HA 0.120 4.292 4.170 0.003 0.000 0.280 354 I C -0.442 175.752 176.117 0.129 0.000 1.239 354 I CA 0.553 61.872 61.300 0.032 0.000 1.336 354 I CB 0.489 38.464 38.000 -0.042 0.000 1.383 354 I HN 0.430 nan 8.210 nan 0.000 0.617 355 F N 1.716 121.644 119.950 -0.036 0.000 2.669 355 F HA 0.408 4.937 4.527 0.003 0.000 0.315 355 F C -0.797 175.018 175.800 0.024 0.000 1.109 355 F CA -0.313 57.666 58.000 -0.036 0.000 1.028 355 F CB 1.693 40.658 39.000 -0.059 0.000 1.287 355 F HN 0.375 nan 8.300 nan 0.000 0.452 356 T N 4.098 118.183 114.554 -0.782 0.000 3.105 356 T HA 0.345 4.697 4.350 0.003 0.000 0.321 356 T C -0.788 173.578 174.700 -0.557 0.000 1.135 356 T CA -0.587 61.294 62.100 -0.366 0.000 1.053 356 T CB 1.370 70.218 68.868 -0.034 0.000 1.133 356 T HN 0.789 nan 8.240 nan 0.000 0.463 357 R N 2.901 123.304 120.500 -0.162 0.000 3.081 357 R HA 0.252 4.594 4.340 0.003 0.000 0.280 357 R C -0.074 176.135 176.300 -0.150 0.000 1.372 357 R CA -0.101 55.953 56.100 -0.076 0.000 1.242 357 R CB -0.909 29.631 30.300 0.399 0.000 1.316 357 R HN 0.670 nan 8.270 nan 0.000 0.585 358 H N 0.307 119.158 119.070 -0.365 0.000 2.529 358 H HA 0.161 4.719 4.556 0.003 0.000 0.348 358 H C -0.638 174.533 175.328 -0.260 0.000 1.079 358 H CA -0.919 54.841 56.048 -0.480 0.000 1.198 358 H CB 1.173 30.519 29.762 -0.694 0.000 1.521 358 H HN 0.321 nan 8.280 nan 0.000 0.514 359 N N 3.316 121.619 118.700 -0.662 0.000 3.115 359 N HA -0.005 4.737 4.740 0.003 0.000 0.305 359 N C 0.402 175.599 175.510 -0.521 0.000 1.305 359 N CA 0.288 53.058 53.050 -0.467 0.000 1.154 359 N CB 0.362 38.644 38.487 -0.342 0.000 1.454 359 N HN 0.855 nan 8.380 nan 0.000 0.551 360 E N -0.688 119.267 120.200 -0.408 0.000 1.555 360 E HA -0.040 4.312 4.350 0.003 0.000 0.232 360 E C 0.685 177.331 176.600 0.077 0.000 1.063 360 E CA -0.152 56.152 56.400 -0.160 0.000 1.393 360 E CB -0.921 28.671 29.700 -0.180 0.000 4.318 360 E HN 0.201 nan 8.360 nan 0.000 0.821 361 L N 2.396 123.775 121.223 0.260 0.000 2.187 361 L HA -0.147 4.195 4.340 0.003 0.000 0.213 361 L C 2.421 179.370 176.870 0.132 0.000 1.100 361 L CA 1.812 56.798 54.840 0.243 0.000 0.765 361 L CB -0.320 41.909 42.059 0.284 0.000 0.904 361 L HN 0.319 nan 8.230 nan 0.000 0.437 362 V N -1.971 117.981 119.914 0.062 0.000 2.217 362 V HA -0.414 3.708 4.120 0.003 0.000 0.248 362 V C 2.190 178.337 176.094 0.087 0.000 1.050 362 V CA 2.251 64.566 62.300 0.025 0.000 1.007 362 V CB -1.666 30.145 31.823 -0.021 0.000 0.639 362 V HN 0.409 nan 8.190 nan 0.000 0.452 363 Y N 1.593 121.882 120.300 -0.017 0.000 1.993 363 Y HA -0.288 4.264 4.550 0.003 0.000 0.267 363 Y C 2.984 178.902 175.900 0.029 0.000 1.155 363 Y CA 2.680 60.778 58.100 -0.004 0.000 1.105 363 Y CB -0.701 37.751 38.460 -0.014 0.000 0.960 363 Y HN 0.118 nan 8.280 nan 0.000 0.486 364 R N 0.068 120.803 120.500 0.392 0.000 2.191 364 R HA -0.289 4.053 4.340 0.003 0.000 0.248 364 R C 2.315 178.760 176.300 0.241 0.000 1.127 364 R CA 2.893 59.164 56.100 0.284 0.000 0.943 364 R CB -0.792 29.625 30.300 0.195 0.000 0.891 364 R HN 0.552 nan 8.270 nan 0.000 0.439 365 I N -0.611 120.096 120.570 0.229 0.000 2.142 365 I HA -0.298 3.874 4.170 0.003 0.000 0.240 365 I C 2.599 178.879 176.117 0.271 0.000 1.078 365 I CA 1.553 63.036 61.300 0.305 0.000 1.343 365 I CB -0.470 37.593 38.000 0.104 0.000 1.046 365 I HN 0.322 nan 8.210 nan 0.000 0.405 366 S N 0.403 116.151 115.700 0.079 0.000 2.387 366 S HA -0.218 4.254 4.470 0.003 0.000 0.230 366 S C 2.075 176.647 174.600 -0.046 0.000 1.035 366 S CA 1.579 59.764 58.200 -0.027 0.000 1.014 366 S CB -0.013 63.106 63.200 -0.134 0.000 0.836 366 S HN 0.247 nan 8.310 nan 0.000 0.466 367 K N 0.329 120.693 120.400 -0.060 0.000 2.172 367 K HA 0.255 4.577 4.320 0.003 0.000 0.203 367 K C 2.088 178.686 176.600 -0.003 0.000 1.040 367 K CA 0.936 57.174 56.287 -0.083 0.000 0.974 367 K CB -1.107 31.291 32.500 -0.171 0.000 0.857 367 K HN 0.301 nan 8.250 nan 0.000 0.464 368 V N 1.671 121.594 119.914 0.015 0.000 2.764 368 V HA -0.195 3.927 4.120 0.003 0.000 0.261 368 V C 0.787 176.612 176.094 -0.448 0.000 1.108 368 V CA 1.509 63.687 62.300 -0.203 0.000 1.129 368 V CB -0.648 31.021 31.823 -0.257 0.000 0.701 368 V HN -0.001 nan 8.190 nan 0.000 0.495 369 F N -2.580 117.361 119.950 -0.015 0.000 2.611 369 F HA 0.530 5.058 4.527 0.003 0.000 0.324 369 F C 0.138 175.917 175.800 -0.036 0.000 1.061 369 F CA -1.084 56.905 58.000 -0.018 0.000 0.954 369 F CB 1.068 40.059 39.000 -0.015 0.000 1.301 369 F HN -0.404 nan 8.300 nan 0.000 0.482 370 L N 3.403 124.733 121.223 0.178 0.000 2.650 370 L HA 0.249 4.591 4.340 0.003 0.000 0.239 370 L C -0.502 176.392 176.870 0.040 0.000 1.412 370 L CA 0.653 55.541 54.840 0.080 0.000 1.219 370 L CB -1.815 40.295 42.059 0.085 0.000 1.534 370 L HN 0.394 nan 8.230 nan 0.000 0.430 371 I N 1.535 122.113 120.570 0.013 0.000 2.378 371 I HA 0.296 4.468 4.170 0.003 0.000 0.291 371 I C -2.169 173.833 176.117 -0.192 0.000 0.992 371 I CA -2.017 59.239 61.300 -0.075 0.000 1.154 371 I CB 2.098 40.078 38.000 -0.032 0.000 1.315 371 I HN 0.050 nan 8.210 nan 0.000 0.448 372 P HA 0.165 nan 4.420 nan 0.000 0.273 372 P C -0.273 176.883 177.300 -0.240 0.000 1.428 372 P CA -0.044 62.787 63.100 -0.448 0.000 0.995 372 P CB 0.540 31.679 31.700 -0.935 0.000 1.286 373 A N 3.700 126.411 122.820 -0.181 0.000 2.366 373 A HA 0.421 4.743 4.320 0.003 0.000 0.250 373 A C 0.495 178.018 177.584 -0.103 0.000 1.099 373 A CA 0.087 52.049 52.037 -0.125 0.000 0.794 373 A CB 0.015 18.944 19.000 -0.118 0.000 1.056 373 A HN 0.524 nan 8.150 nan 0.000 0.499 374 I N 0.339 120.862 120.570 -0.079 0.000 2.772 374 I HA 0.037 4.209 4.170 0.003 0.000 0.326 374 I C 0.754 176.840 176.117 -0.051 0.000 1.461 374 I CA -0.089 61.176 61.300 -0.059 0.000 0.815 374 I CB 0.261 38.224 38.000 -0.063 0.000 1.942 374 I HN 0.805 nan 8.210 nan 0.000 0.579 375 T N -0.475 114.053 114.554 -0.043 0.000 3.681 375 T HA -0.060 4.292 4.350 0.003 0.000 0.423 375 T C 0.890 175.613 174.700 0.039 0.000 1.156 375 T CA 1.137 63.221 62.100 -0.027 0.000 1.072 375 T CB 0.284 69.141 68.868 -0.018 0.000 1.505 375 T HN 0.557 nan 8.240 nan 0.000 0.516 376 H N -0.154 118.881 119.070 -0.058 0.000 2.488 376 H HA 0.369 4.927 4.556 0.003 0.000 0.294 376 H C 1.370 176.677 175.328 -0.035 0.000 1.088 376 H CA -0.494 55.528 56.048 -0.044 0.000 1.086 376 H CB 0.080 29.814 29.762 -0.046 0.000 1.569 376 H HN 0.135 nan 8.280 nan 0.000 0.548 377 R N 0.822 121.365 120.500 0.071 0.000 2.543 377 R HA 0.027 4.369 4.340 0.003 0.000 0.323 377 R C 1.003 177.313 176.300 0.016 0.000 1.002 377 R CA 0.610 56.715 56.100 0.010 0.000 1.106 377 R CB 0.166 30.469 30.300 0.005 0.000 1.280 377 R HN 0.404 nan 8.270 nan 0.000 0.549 378 T N -3.604 110.975 114.554 0.041 0.000 3.040 378 T HA 0.188 4.540 4.350 0.003 0.000 0.250 378 T C 0.940 175.663 174.700 0.038 0.000 1.058 378 T CA 0.679 62.795 62.100 0.026 0.000 0.988 378 T CB 0.252 69.130 68.868 0.017 0.000 0.993 378 T HN 0.094 nan 8.240 nan 0.000 0.519 379 S N 1.416 117.155 115.700 0.065 0.000 4.130 379 S HA -0.316 4.156 4.470 0.003 0.000 0.326 379 S C 1.191 175.835 174.600 0.074 0.000 1.851 379 S CA 1.875 60.114 58.200 0.065 0.000 4.216 379 S CB -0.990 62.225 63.200 0.026 0.000 0.301 379 S HN 0.775 nan 8.310 nan 0.000 0.455 380 R N 0.496 121.021 120.500 0.042 0.000 2.760 380 R HA -0.008 4.334 4.340 0.003 0.000 0.065 380 R C 1.748 178.060 176.300 0.020 0.000 0.816 380 R CA 1.049 57.166 56.100 0.028 0.000 2.689 380 R CB -0.552 29.764 30.300 0.026 0.000 1.401 380 R HN 0.557 nan 8.270 nan 0.000 0.503 381 E N 1.821 122.033 120.200 0.020 0.000 2.055 381 E HA -0.266 4.086 4.350 0.003 0.000 0.209 381 E C 1.113 177.725 176.600 0.021 0.000 1.036 381 E CA 1.949 58.360 56.400 0.018 0.000 0.849 381 E CB -0.434 29.276 29.700 0.016 0.000 0.767 381 E HN 0.514 nan 8.360 nan 0.000 0.461 382 E N 0.790 121.002 120.200 0.020 0.000 2.106 382 E HA -0.174 4.178 4.350 0.003 0.000 0.192 382 E C 2.276 178.889 176.600 0.022 0.000 0.984 382 E CA 0.736 57.149 56.400 0.022 0.000 0.806 382 E CB -0.236 29.470 29.700 0.011 0.000 0.750 382 E HN 0.227 nan 8.360 nan 0.000 0.458 383 R N 1.561 122.069 120.500 0.013 0.000 2.115 383 R HA -0.245 4.097 4.340 0.003 0.000 0.239 383 R C 2.101 178.409 176.300 0.014 0.000 1.133 383 R CA 2.170 58.273 56.100 0.004 0.000 0.935 383 R CB -0.080 30.218 30.300 -0.003 0.000 0.853 383 R HN 0.186 nan 8.270 nan 0.000 0.433 384 E N -0.228 119.982 120.200 0.017 0.000 2.058 384 E HA -0.266 4.086 4.350 0.003 0.000 0.194 384 E C 1.900 178.525 176.600 0.043 0.000 0.997 384 E CA 1.492 57.905 56.400 0.022 0.000 0.801 384 E CB -0.175 29.537 29.700 0.019 0.000 0.746 384 E HN 0.390 nan 8.360 nan 0.000 0.450 385 E N 0.893 121.122 120.200 0.048 0.000 2.331 385 E HA -0.167 4.185 4.350 0.003 0.000 0.199 385 E C 1.529 178.203 176.600 0.124 0.000 1.008 385 E CA 0.975 57.419 56.400 0.073 0.000 0.843 385 E CB -0.043 29.696 29.700 0.064 0.000 0.761 385 E HN 0.360 nan 8.360 nan 0.000 0.507 386 I N -0.825 119.813 120.570 0.114 0.000 3.616 386 I HA 0.023 4.195 4.170 0.003 0.000 0.296 386 I C 2.015 178.250 176.117 0.197 0.000 1.226 386 I CA 0.058 61.466 61.300 0.180 0.000 1.394 386 I CB 0.068 38.114 38.000 0.077 0.000 1.171 386 I HN 0.085 nan 8.210 nan 0.000 0.442 387 L N 0.975 122.257 121.223 0.099 0.000 2.552 387 L HA 0.025 4.366 4.340 0.003 0.000 0.227 387 L C 2.087 179.032 176.870 0.124 0.000 1.146 387 L CA 0.977 55.863 54.840 0.076 0.000 0.858 387 L CB -0.107 41.948 42.059 -0.007 0.000 0.969 387 L HN 0.129 nan 8.230 nan 0.000 0.451 388 E N -0.229 120.041 120.200 0.117 0.000 2.385 388 E HA 0.056 4.408 4.350 0.003 0.000 0.194 388 E C 1.540 178.197 176.600 0.094 0.000 1.013 388 E CA 0.820 57.273 56.400 0.089 0.000 0.866 388 E CB 0.363 30.101 29.700 0.063 0.000 0.832 388 E HN 0.517 nan 8.360 nan 0.000 0.500 389 G N -0.758 108.139 108.800 0.162 0.000 3.690 389 G HA2 0.089 4.050 3.960 0.003 0.000 0.283 389 G HA3 0.089 4.050 3.960 0.003 0.000 0.283 389 G C 0.479 175.484 174.900 0.174 0.000 1.057 389 G CA -0.270 44.871 45.100 0.069 0.000 0.821 389 G HN 0.122 nan 8.290 nan 0.000 0.526 390 F N -0.482 119.520 119.950 0.087 0.000 2.834 390 F HA 0.438 4.966 4.527 0.003 0.000 0.332 390 F C 1.915 177.736 175.800 0.036 0.000 1.056 390 F CA -0.283 57.775 58.000 0.097 0.000 1.178 390 F CB 0.540 39.615 39.000 0.124 0.000 1.037 390 F HN 0.027 nan 8.300 nan 0.000 0.580 391 R N 0.673 121.326 120.500 0.255 0.000 2.062 391 R HA -0.057 4.285 4.340 0.003 0.000 0.229 391 R C 2.073 178.406 176.300 0.056 0.000 1.128 391 R CA 2.229 58.422 56.100 0.154 0.000 0.960 391 R CB -1.185 29.175 30.300 0.101 0.000 0.855 391 R HN 0.376 nan 8.270 nan 0.000 0.432 392 T N -2.877 111.684 114.554 0.012 0.000 3.085 392 T HA 0.110 4.462 4.350 0.003 0.000 0.263 392 T C 1.134 175.789 174.700 -0.075 0.000 1.127 392 T CA 0.905 62.984 62.100 -0.034 0.000 1.103 392 T CB -0.025 68.811 68.868 -0.053 0.000 0.921 392 T HN 0.430 nan 8.240 nan 0.000 0.510 393 G N 1.784 110.521 108.800 -0.105 0.000 2.142 393 G HA2 -0.284 3.678 3.960 0.003 0.000 0.225 393 G HA3 -0.284 3.678 3.960 0.003 0.000 0.225 393 G C 0.633 175.408 174.900 -0.207 0.000 1.015 393 G CA 0.375 45.359 45.100 -0.192 0.000 0.716 393 G HN 0.640 nan 8.290 nan 0.000 0.508 394 R N -1.034 119.325 120.500 -0.235 0.000 2.092 394 R HA 0.092 4.434 4.340 0.003 0.000 0.231 394 R C 1.674 177.692 176.300 -0.470 0.000 1.119 394 R CA 2.052 57.911 56.100 -0.402 0.000 0.970 394 R CB -0.172 29.770 30.300 -0.596 0.000 0.864 394 R HN 0.466 nan 8.270 nan 0.000 0.440 395 F N -0.721 119.172 119.950 -0.095 0.000 2.637 395 F HA 0.370 4.899 4.527 0.003 0.000 0.284 395 F C 0.838 176.515 175.800 -0.205 0.000 1.105 395 F CA -0.281 57.670 58.000 -0.081 0.000 1.356 395 F CB 0.208 39.230 39.000 0.037 0.000 1.096 395 F HN -0.139 nan 8.300 nan 0.000 0.616 396 R N 0.316 120.602 120.500 -0.358 0.000 3.722 396 R HA -0.133 4.209 4.340 0.003 0.000 0.284 396 R C -0.439 175.661 176.300 -0.333 0.000 1.165 396 R CA 0.690 56.410 56.100 -0.633 0.000 0.779 396 R CB -2.161 27.962 30.300 -0.296 0.000 1.179 396 R HN 0.265 nan 8.270 nan 0.000 0.491 397 A N 0.127 122.943 122.820 -0.008 0.000 2.540 397 A HA 0.519 4.841 4.320 0.003 0.000 0.315 397 A C -0.429 177.337 177.584 0.303 0.000 1.037 397 A CA -0.697 51.502 52.037 0.270 0.000 0.940 397 A CB 0.865 19.913 19.000 0.081 0.000 1.262 397 A HN 0.313 nan 8.150 nan 0.000 0.377 398 I N -0.874 119.874 120.570 0.296 0.000 3.102 398 I HA 0.892 5.064 4.170 0.003 0.000 0.310 398 I C -1.180 174.936 176.117 -0.001 0.000 1.246 398 I CA -1.372 59.977 61.300 0.081 0.000 0.979 398 I CB 2.289 40.328 38.000 0.065 0.000 1.267 398 I HN 0.690 nan 8.210 nan 0.000 0.451 399 V N 2.609 122.494 119.914 -0.049 0.000 2.340 399 V HA 0.414 4.536 4.120 0.003 0.000 0.277 399 V C -0.090 175.964 176.094 -0.067 0.000 1.017 399 V CA 0.092 62.362 62.300 -0.050 0.000 0.820 399 V CB 1.110 32.896 31.823 -0.062 0.000 1.028 399 V HN 0.944 nan 8.190 nan 0.000 0.436 400 S N 3.909 119.586 115.700 -0.038 0.000 2.655 400 S HA 0.391 4.863 4.470 0.003 0.000 0.265 400 S C 1.186 175.681 174.600 -0.175 0.000 1.240 400 S CA 0.545 58.717 58.200 -0.048 0.000 0.986 400 S CB 1.835 65.053 63.200 0.031 0.000 0.985 400 S HN 0.938 nan 8.310 nan 0.000 0.562 401 S N 0.072 115.654 115.700 -0.197 0.000 2.554 401 S HA 0.348 4.820 4.470 0.003 0.000 0.227 401 S C 0.012 174.435 174.600 -0.296 0.000 1.050 401 S CA -0.186 57.787 58.200 -0.378 0.000 0.927 401 S CB -0.074 62.999 63.200 -0.213 0.000 0.859 401 S HN 0.742 nan 8.310 nan 0.000 0.494 402 Q N 1.500 121.292 119.800 -0.014 0.000 2.337 402 Q HA 0.482 4.824 4.340 0.003 0.000 0.266 402 Q C -0.847 175.292 176.000 0.232 0.000 1.023 402 Q CA -0.638 55.222 55.803 0.096 0.000 0.829 402 Q CB 2.371 31.060 28.738 -0.081 0.000 1.306 402 Q HN 0.159 nan 8.270 nan 0.000 0.449 403 V N 2.722 122.689 119.914 0.089 0.000 3.230 403 V HA -0.134 3.988 4.120 0.003 0.000 0.302 403 V C 0.630 176.654 176.094 -0.118 0.000 1.158 403 V CA 0.489 62.657 62.300 -0.220 0.000 1.279 403 V CB 0.153 31.758 31.823 -0.362 0.000 0.983 403 V HN 0.673 nan 8.190 nan 0.000 0.506 404 L N 3.335 124.468 121.223 -0.151 0.000 2.978 404 L HA 0.270 4.612 4.340 0.003 0.000 0.239 404 L C 0.607 177.405 176.870 -0.121 0.000 1.293 404 L CA 0.322 55.087 54.840 -0.126 0.000 1.085 404 L CB -0.973 40.997 42.059 -0.149 0.000 1.432 404 L HN 0.941 nan 8.230 nan 0.000 0.512 405 D N -1.382 118.949 120.400 -0.114 0.000 2.462 405 D HA -0.027 4.615 4.640 0.003 0.000 0.221 405 D C 0.627 176.886 176.300 -0.069 0.000 1.173 405 D CA -0.220 53.724 54.000 -0.092 0.000 0.831 405 D CB 0.098 40.838 40.800 -0.099 0.000 1.001 405 D HN 0.465 nan 8.370 nan 0.000 0.499 406 E N 0.609 120.768 120.200 -0.067 0.000 2.110 406 E HA 0.403 4.755 4.350 0.003 0.000 0.300 406 E C 0.969 177.544 176.600 -0.041 0.000 1.278 406 E CA -0.280 56.089 56.400 -0.052 0.000 1.365 406 E CB -0.387 29.278 29.700 -0.058 0.000 1.283 406 E HN 0.203 nan 8.360 nan 0.000 0.490 407 G N 3.198 111.978 108.800 -0.034 0.000 3.594 407 G HA2 -0.308 3.654 3.960 0.003 0.000 0.285 407 G HA3 -0.308 3.654 3.960 0.003 0.000 0.285 407 G C 0.200 175.084 174.900 -0.025 0.000 1.551 407 G CA -0.149 44.935 45.100 -0.026 0.000 1.061 407 G HN 0.473 nan 8.290 nan 0.000 0.624 408 I N 3.798 124.353 120.570 -0.024 0.000 2.943 408 I HA 0.020 4.192 4.170 0.003 0.000 0.296 408 I C 0.431 176.532 176.117 -0.027 0.000 1.220 408 I CA 0.386 61.674 61.300 -0.021 0.000 1.409 408 I CB -0.934 37.055 38.000 -0.018 0.000 1.374 408 I HN 0.447 nan 8.210 nan 0.000 0.545 409 D N 5.544 125.932 120.400 -0.020 0.000 5.698 409 D HA -0.128 4.514 4.640 0.003 0.000 0.147 409 D C 0.474 176.754 176.300 -0.033 0.000 1.063 409 D CA 0.316 54.304 54.000 -0.021 0.000 0.693 409 D CB 0.291 41.086 40.800 -0.009 0.000 1.316 409 D HN 0.470 nan 8.370 nan 0.000 0.740 410 V N 1.541 121.430 119.914 -0.042 0.000 2.583 410 V HA 0.052 4.174 4.120 0.003 0.000 0.302 410 V C -1.679 174.381 176.094 -0.056 0.000 1.033 410 V CA -1.240 61.023 62.300 -0.061 0.000 1.194 410 V CB -0.128 31.657 31.823 -0.063 0.000 0.879 410 V HN 0.359 nan 8.190 nan 0.000 0.482 411 P HA 0.064 nan 4.420 nan 0.000 0.265 411 P C -0.136 177.148 177.300 -0.026 0.000 1.222 411 P CA 0.056 63.107 63.100 -0.083 0.000 0.767 411 P CB 0.564 32.111 31.700 -0.254 0.000 0.801 412 D N 3.348 123.779 120.400 0.052 0.000 2.479 412 D HA 0.112 4.754 4.640 0.003 0.000 0.253 412 D C -0.079 176.308 176.300 0.145 0.000 1.278 412 D CA 0.231 54.275 54.000 0.072 0.000 1.145 412 D CB -0.016 40.826 40.800 0.070 0.000 1.118 412 D HN 0.318 nan 8.370 nan 0.000 0.513 413 A N 3.614 126.500 122.820 0.110 0.000 2.303 413 A HA 0.216 4.538 4.320 0.003 0.000 0.317 413 A C 1.131 178.770 177.584 0.092 0.000 1.149 413 A CA -0.707 51.433 52.037 0.171 0.000 0.822 413 A CB 1.021 20.094 19.000 0.122 0.000 1.131 413 A HN 0.660 nan 8.150 nan 0.000 0.493 414 N N 0.718 119.477 118.700 0.098 0.000 2.245 414 N HA 0.041 4.783 4.740 0.003 0.000 0.185 414 N C 0.251 175.781 175.510 0.035 0.000 1.036 414 N CA 0.701 53.787 53.050 0.061 0.000 0.857 414 N CB 0.127 38.654 38.487 0.066 0.000 1.015 414 N HN 0.451 nan 8.380 nan 0.000 0.436 415 V N -0.427 119.498 119.914 0.019 0.000 3.211 415 V HA 0.720 4.842 4.120 0.003 0.000 0.319 415 V C 0.354 176.446 176.094 -0.003 0.000 1.096 415 V CA -0.620 61.651 62.300 -0.048 0.000 1.029 415 V CB 1.475 33.165 31.823 -0.222 0.000 1.137 415 V HN 0.346 nan 8.190 nan 0.000 0.453 416 G N -0.138 108.672 108.800 0.016 0.000 2.742 416 G HA2 0.637 4.599 3.960 0.003 0.000 0.296 416 G HA3 0.637 4.599 3.960 0.003 0.000 0.296 416 G C -2.033 172.927 174.900 0.100 0.000 1.436 416 G CA -0.377 44.743 45.100 0.032 0.000 0.928 416 G HN 0.564 nan 8.290 nan 0.000 0.520 417 V N 1.692 121.651 119.914 0.074 0.000 2.888 417 V HA 0.603 4.725 4.120 0.003 0.000 0.309 417 V C -0.671 175.497 176.094 0.123 0.000 1.114 417 V CA -0.645 61.709 62.300 0.090 0.000 0.940 417 V CB 2.106 33.923 31.823 -0.010 0.000 1.021 417 V HN 0.717 nan 8.190 nan 0.000 0.426 418 I N 4.653 125.305 120.570 0.136 0.000 2.499 418 I HA 0.447 4.619 4.170 0.003 0.000 0.288 418 I C -0.827 175.368 176.117 0.129 0.000 1.048 418 I CA -0.605 60.817 61.300 0.203 0.000 1.062 418 I CB 2.197 40.332 38.000 0.224 0.000 1.238 418 I HN 0.401 nan 8.210 nan 0.000 0.426 419 M N 5.153 124.840 119.600 0.146 0.000 2.289 419 M HA 0.363 4.845 4.480 0.003 0.000 0.354 419 M C -0.037 176.292 176.300 0.049 0.000 1.210 419 M CA -0.030 55.313 55.300 0.073 0.000 1.174 419 M CB 0.079 32.735 32.600 0.092 0.000 1.297 419 M HN 0.402 nan 8.290 nan 0.000 0.423 420 S N 0.737 116.350 115.700 -0.144 0.000 2.623 420 S HA 0.857 5.329 4.470 0.003 0.000 0.278 420 S C 0.977 174.950 174.600 -1.046 0.000 1.148 420 S CA -0.226 57.693 58.200 -0.469 0.000 1.028 420 S CB 1.349 64.413 63.200 -0.227 0.000 1.145 420 S HN 0.782 nan 8.310 nan 0.000 0.523 421 G N 0.556 108.651 108.800 -1.174 0.000 3.110 421 G HA2 0.235 4.197 3.960 0.003 0.000 0.207 421 G HA3 0.235 4.197 3.960 0.003 0.000 0.207 421 G C 0.788 175.453 174.900 -0.391 0.000 1.841 421 G CA 0.329 44.879 45.100 -0.916 0.000 0.751 421 G HN 0.688 nan 8.290 nan 0.000 0.771 422 S N -0.323 115.246 115.700 -0.219 0.000 2.548 422 S HA 0.422 4.893 4.470 0.003 0.000 0.215 422 S C 1.070 175.679 174.600 0.016 0.000 0.976 422 S CA 0.483 58.652 58.200 -0.052 0.000 0.908 422 S CB 0.384 63.640 63.200 0.092 0.000 0.781 422 S HN 0.779 nan 8.310 nan 0.000 0.519 423 G N 0.672 109.460 108.800 -0.020 0.000 3.107 423 G HA2 0.617 4.578 3.960 0.003 0.000 0.232 423 G HA3 0.617 4.578 3.960 0.003 0.000 0.232 423 G C -1.228 173.678 174.900 0.010 0.000 1.339 423 G CA -0.675 44.457 45.100 0.053 0.000 1.033 423 G HN 0.265 nan 8.290 nan 0.000 0.567 424 S N -1.610 114.112 115.700 0.038 0.000 2.513 424 S HA 0.591 5.063 4.470 0.003 0.000 0.299 424 S C -0.064 174.542 174.600 0.011 0.000 1.087 424 S CA -0.019 58.192 58.200 0.017 0.000 1.012 424 S CB 1.447 64.666 63.200 0.033 0.000 1.044 424 S HN 1.343 nan 8.310 nan 0.000 0.485 425 A N 5.415 128.241 122.820 0.011 0.000 3.245 425 A HA 0.353 4.675 4.320 0.003 0.000 0.282 425 A C 1.505 179.054 177.584 -0.058 0.000 1.417 425 A CA -0.545 51.457 52.037 -0.058 0.000 1.149 425 A CB -0.200 18.848 19.000 0.079 0.000 1.155 425 A HN 0.873 nan 8.150 nan 0.000 0.602 426 R N 1.475 121.948 120.500 -0.044 0.000 2.136 426 R HA -0.228 4.114 4.340 0.003 0.000 0.242 426 R C 1.976 178.269 176.300 -0.011 0.000 1.131 426 R CA 1.988 58.084 56.100 -0.007 0.000 0.937 426 R CB -0.463 29.840 30.300 0.005 0.000 0.863 426 R HN 0.881 nan 8.270 nan 0.000 0.435 427 E N 0.854 121.008 120.200 -0.076 0.000 2.114 427 E HA -0.253 4.099 4.350 0.003 0.000 0.199 427 E C 2.048 178.701 176.600 0.089 0.000 1.008 427 E CA 1.738 58.115 56.400 -0.038 0.000 0.810 427 E CB -1.020 28.607 29.700 -0.122 0.000 0.739 427 E HN 0.645 nan 8.360 nan 0.000 0.456 428 Y N 0.681 120.978 120.300 -0.006 0.000 2.373 428 Y HA 0.041 4.593 4.550 0.003 0.000 0.293 428 Y C 2.689 178.500 175.900 -0.149 0.000 1.129 428 Y CA 0.186 58.221 58.100 -0.107 0.000 1.226 428 Y CB -0.116 38.315 38.460 -0.048 0.000 1.000 428 Y HN -0.074 nan 8.280 nan 0.000 0.549 429 I N 0.140 120.765 120.570 0.092 0.000 2.252 429 I HA -0.315 3.857 4.170 0.003 0.000 0.245 429 I C 2.437 178.560 176.117 0.009 0.000 1.102 429 I CA 1.383 62.709 61.300 0.043 0.000 1.385 429 I CB -0.387 37.658 38.000 0.076 0.000 1.064 429 I HN 0.239 nan 8.210 nan 0.000 0.414 430 Q N 0.778 120.601 119.800 0.038 0.000 2.124 430 Q HA -0.164 4.178 4.340 0.003 0.000 0.202 430 Q C 2.405 178.370 176.000 -0.058 0.000 0.977 430 Q CA 1.437 57.261 55.803 0.035 0.000 0.850 430 Q CB 0.089 28.865 28.738 0.063 0.000 0.901 430 Q HN 0.350 nan 8.270 nan 0.000 0.429 431 R N -0.383 120.076 120.500 -0.068 0.000 2.066 431 R HA -0.113 4.228 4.340 0.003 0.000 0.232 431 R C 2.185 178.362 176.300 -0.205 0.000 1.131 431 R CA 0.933 56.962 56.100 -0.119 0.000 0.955 431 R CB -0.386 29.843 30.300 -0.118 0.000 0.851 431 R HN 0.283 nan 8.270 nan 0.000 0.432 432 L N 0.469 121.540 121.223 -0.253 0.000 2.027 432 L HA -0.043 4.299 4.340 0.003 0.000 0.206 432 L C 2.271 178.914 176.870 -0.378 0.000 1.074 432 L CA 1.976 56.641 54.840 -0.292 0.000 0.745 432 L CB -1.621 40.271 42.059 -0.278 0.000 0.898 432 L HN 0.268 nan 8.230 nan 0.000 0.433 433 G N -0.231 108.226 108.800 -0.573 0.000 2.503 433 G HA2 -0.328 3.634 3.960 0.003 0.000 0.221 433 G HA3 -0.328 3.634 3.960 0.003 0.000 0.221 433 G C 1.756 176.073 174.900 -0.971 0.000 1.131 433 G CA 0.941 45.226 45.100 -1.358 0.000 0.756 433 G HN 0.392 nan 8.290 nan 0.000 0.572 434 R N -0.134 120.051 120.500 -0.526 0.000 2.057 434 R HA 0.140 4.482 4.340 0.003 0.000 0.229 434 R C 2.614 178.797 176.300 -0.196 0.000 1.136 434 R CA 1.061 57.007 56.100 -0.257 0.000 0.952 434 R CB -0.468 29.747 30.300 -0.141 0.000 0.848 434 R HN 0.349 nan 8.270 nan 0.000 0.430 435 I N 1.677 122.128 120.570 -0.198 0.000 2.399 435 I HA -0.211 3.961 4.170 0.003 0.000 0.254 435 I C 0.739 176.776 176.117 -0.133 0.000 1.146 435 I CA 0.755 61.965 61.300 -0.150 0.000 1.412 435 I CB -0.310 37.589 38.000 -0.168 0.000 1.076 435 I HN 0.105 nan 8.210 nan 0.000 0.432 436 L N 1.949 123.064 121.223 -0.181 0.000 2.477 436 L HA 0.060 4.402 4.340 0.003 0.000 0.272 436 L C 0.076 176.908 176.870 -0.063 0.000 1.157 436 L CA 0.052 54.818 54.840 -0.124 0.000 0.889 436 L CB 0.134 42.090 42.059 -0.172 0.000 1.158 436 L HN 0.075 nan 8.230 nan 0.000 0.473 437 R N 5.520 126.010 120.500 -0.016 0.000 2.338 437 R HA 0.364 4.706 4.340 0.003 0.000 0.317 437 R C -1.858 174.458 176.300 0.026 0.000 0.968 437 R CA -1.973 54.133 56.100 0.009 0.000 0.849 437 R CB 0.910 31.222 30.300 0.019 0.000 1.128 437 R HN 0.291 nan 8.270 nan 0.000 0.448 438 P HA 0.003 nan 4.420 nan 0.000 0.248 438 P C -0.599 176.725 177.300 0.039 0.000 1.331 438 P CA 0.230 63.354 63.100 0.040 0.000 0.699 438 P CB 0.383 32.106 31.700 0.039 0.000 1.196 439 S N -2.801 112.920 115.700 0.036 0.000 2.651 439 S HA 0.251 4.723 4.470 0.003 0.000 0.279 439 S C 0.765 175.381 174.600 0.027 0.000 1.148 439 S CA -0.715 57.505 58.200 0.034 0.000 0.837 439 S CB 1.820 65.043 63.200 0.039 0.000 1.138 439 S HN 0.250 nan 8.310 nan 0.000 0.478 440 K N 0.220 120.634 120.400 0.023 0.000 2.280 440 K HA 0.009 4.330 4.320 0.003 0.000 0.202 440 K C 0.821 177.432 176.600 0.018 0.000 1.047 440 K CA 1.022 57.320 56.287 0.018 0.000 0.942 440 K CB -0.323 32.186 32.500 0.015 0.000 0.739 440 K HN 0.655 nan 8.250 nan 0.000 0.457 441 G N -0.169 108.643 108.800 0.020 0.000 2.820 441 G HA2 0.260 4.222 3.960 0.003 0.000 0.291 441 G HA3 0.260 4.222 3.960 0.003 0.000 0.291 441 G C -1.210 173.703 174.900 0.021 0.000 1.323 441 G CA -0.820 44.291 45.100 0.018 0.000 1.055 441 G HN 0.185 nan 8.290 nan 0.000 0.520 442 K N -0.111 120.299 120.400 0.017 0.000 4.789 442 K HA -0.181 4.141 4.320 0.003 0.000 0.290 442 K C 0.298 176.909 176.600 0.018 0.000 0.798 442 K CA 0.469 56.766 56.287 0.016 0.000 0.860 442 K CB -0.377 32.137 32.500 0.023 0.000 1.852 442 K HN 0.522 nan 8.250 nan 0.000 0.413 443 K N 1.883 122.291 120.400 0.015 0.000 2.965 443 K HA -0.098 4.224 4.320 0.003 0.000 0.248 443 K C -0.232 176.376 176.600 0.015 0.000 0.874 443 K CA 0.806 57.104 56.287 0.018 0.000 1.063 443 K CB -0.160 32.351 32.500 0.019 0.000 0.923 443 K HN 0.428 nan 8.250 nan 0.000 0.461 444 E N -0.126 120.082 120.200 0.013 0.000 2.311 444 E HA 0.333 4.685 4.350 0.003 0.000 0.281 444 E C -1.362 175.255 176.600 0.028 0.000 0.905 444 E CA -0.569 55.838 56.400 0.011 0.000 0.778 444 E CB 1.921 31.596 29.700 -0.040 0.000 1.240 444 E HN 0.203 nan 8.360 nan 0.000 0.410 445 A N 2.137 124.995 122.820 0.064 0.000 2.286 445 A HA 0.644 4.966 4.320 0.003 0.000 0.286 445 A C -0.155 177.455 177.584 0.042 0.000 1.097 445 A CA -0.483 51.588 52.037 0.057 0.000 0.821 445 A CB 0.734 19.766 19.000 0.053 0.000 1.076 445 A HN 0.332 nan 8.150 nan 0.000 0.490 446 V N 1.058 120.972 119.914 0.001 0.000 2.472 446 V HA 0.557 4.679 4.120 0.003 0.000 0.290 446 V C -0.171 175.893 176.094 -0.050 0.000 1.037 446 V CA -0.409 61.839 62.300 -0.087 0.000 0.908 446 V CB 1.126 32.868 31.823 -0.134 0.000 0.985 446 V HN 0.752 nan 8.190 nan 0.000 0.454 447 L N 4.759 125.920 121.223 -0.103 0.000 2.441 447 L HA 0.616 4.958 4.340 0.003 0.000 0.270 447 L C -1.422 175.421 176.870 -0.045 0.000 0.973 447 L CA -0.333 54.518 54.840 0.018 0.000 0.842 447 L CB 1.372 43.467 42.059 0.060 0.000 1.239 447 L HN 0.598 nan 8.230 nan 0.000 0.406 448 Y N 2.414 122.695 120.300 -0.032 0.000 2.458 448 Y HA 0.562 5.114 4.550 0.003 0.000 0.322 448 Y C 0.059 175.935 175.900 -0.039 0.000 1.259 448 Y CA -0.880 57.198 58.100 -0.037 0.000 1.302 448 Y CB 1.154 39.592 38.460 -0.037 0.000 1.314 448 Y HN 0.485 nan 8.280 nan 0.000 0.509 449 E N 1.469 121.727 120.200 0.096 0.000 2.649 449 E HA 0.263 4.615 4.350 0.003 0.000 0.310 449 E C -1.880 174.666 176.600 -0.089 0.000 1.036 449 E CA -0.452 55.950 56.400 0.003 0.000 0.772 449 E CB 0.480 30.159 29.700 -0.036 0.000 1.513 449 E HN 0.439 nan 8.360 nan 0.000 0.384 450 L N 5.537 126.724 121.223 -0.060 0.000 2.477 450 L HA 0.332 4.674 4.340 0.003 0.000 0.272 450 L C 0.128 176.896 176.870 -0.170 0.000 1.157 450 L CA 0.591 55.368 54.840 -0.106 0.000 0.889 450 L CB -0.430 41.589 42.059 -0.067 0.000 1.158 450 L HN 0.584 nan 8.230 nan 0.000 0.473 451 I N 1.862 122.299 120.570 -0.222 0.000 2.533 451 I HA 0.288 4.460 4.170 0.003 0.000 0.290 451 I C 0.289 176.333 176.117 -0.122 0.000 1.056 451 I CA -0.397 60.775 61.300 -0.212 0.000 1.057 451 I CB 2.301 40.145 38.000 -0.260 0.000 1.240 451 I HN 0.463 nan 8.210 nan 0.000 0.423 452 S N 4.990 120.598 115.700 -0.153 0.000 2.617 452 S HA 0.572 5.044 4.470 0.003 0.000 0.269 452 S C -0.190 174.347 174.600 -0.105 0.000 1.292 452 S CA -0.676 57.425 58.200 -0.165 0.000 1.010 452 S CB 1.028 64.060 63.200 -0.281 0.000 0.944 452 S HN 0.677 nan 8.310 nan 0.000 0.536 453 R N -0.145 120.241 120.500 -0.189 0.000 2.867 453 R HA 0.770 5.112 4.340 0.003 0.000 0.268 453 R C 0.144 176.305 176.300 -0.232 0.000 1.014 453 R CA -0.590 55.392 56.100 -0.198 0.000 0.946 453 R CB 0.488 30.583 30.300 -0.342 0.000 1.208 453 R HN 0.905 nan 8.270 nan 0.000 0.477 454 G N 0.000 108.783 108.800 -0.029 0.000 5.446 454 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 454 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 454 G CA 0.000 45.192 45.100 0.154 0.000 0.502 454 G HN 0.000 nan 8.290 nan 0.000 0.925