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 1zxn_1_A DATA FIRST_RESID 29 DATA SEQUENCE SVERIYQKKT QLEHILLRPD TYIGSVELVT QQMWVYDEDV GINYREVTFV DATA SEQUENCE PGLYKIFDEI LVNAADNKQR DPKMSCIRVT IDPENNLISI WNNGKGIPVV DATA SEQUENCE EHKVEKMYVP ALIFGQLLTS SNYDDDEKKV TGGRNGYGAK LCNIFSTKFT DATA SEQUENCE VETASREYKK MFKQTWMDNM GRAGEMELKP FNGEDYTCIT FQPDLSKFKM DATA SEQUENCE QSLDKDIVAL MVRRAYDIAG STKDVKVFLN GNKLPVKGFR SYVDMYLKXX DATA SEQUENCE XXXXXXXXXV IHEQVNHRWE VCLTMSEKGF QQISFVNSIA TSKGGRHVDY DATA SEQUENCE VADQIVTKLV XXXXXXXXXX XXXXXHQVKN HMWIFVNALI ENPTFDSQTK DATA SEQUENCE ENMTLQPKSF GSTCQLSEKF IKAAIGXXIV ESILNWVKFK AQVQ 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.630 174.600 0.049 0.000 1.055 29 S CA 0.000 58.216 58.200 0.027 0.000 1.107 29 S CB 0.000 63.214 63.200 0.023 0.000 0.593 30 V N 3.388 123.353 119.914 0.086 0.000 2.469 30 V HA -0.170 3.950 4.120 0.000 0.000 0.251 30 V C 2.284 178.490 176.094 0.188 0.000 1.064 30 V CA 2.298 64.704 62.300 0.176 0.000 1.066 30 V CB -0.452 31.458 31.823 0.146 0.000 0.667 30 V HN 0.702 nan 8.190 nan 0.000 0.461 31 E N 0.109 120.371 120.200 0.104 0.000 2.230 31 E HA -0.146 4.204 4.350 0.000 0.000 0.192 31 E C 2.194 178.833 176.600 0.064 0.000 0.987 31 E CA 0.541 56.994 56.400 0.088 0.000 0.841 31 E CB -0.200 29.534 29.700 0.056 0.000 0.783 31 E HN 0.450 nan 8.360 nan 0.000 0.481 32 R N 1.030 121.552 120.500 0.036 0.000 2.246 32 R HA 0.183 4.524 4.340 0.000 0.000 0.199 32 R C 1.996 178.278 176.300 -0.031 0.000 0.984 32 R CA 0.234 56.338 56.100 0.007 0.000 1.015 32 R CB -0.194 30.107 30.300 0.001 0.000 0.930 32 R HN 0.248 nan 8.270 nan 0.000 0.475 33 I N -1.057 119.473 120.570 -0.065 0.000 2.494 33 I HA 0.054 4.224 4.170 0.000 0.000 0.250 33 I C -0.486 175.418 176.117 -0.354 0.000 1.112 33 I CA 0.332 61.495 61.300 -0.229 0.000 1.438 33 I CB 0.389 38.191 38.000 -0.330 0.000 1.111 33 I HN -0.017 nan 8.210 nan 0.000 0.431 34 Y N 2.502 122.810 120.300 0.013 0.000 2.504 34 Y HA 0.457 5.007 4.550 0.000 0.000 0.339 34 Y C -0.353 175.557 175.900 0.017 0.000 0.974 34 Y CA -0.532 57.577 58.100 0.015 0.000 1.232 34 Y CB 0.712 39.179 38.460 0.012 0.000 1.108 34 Y HN 0.176 nan 8.280 nan 0.000 0.509 35 Q N 2.390 122.263 119.800 0.121 0.000 2.306 35 Q HA 0.476 4.816 4.340 0.000 0.000 0.265 35 Q C -0.882 175.173 176.000 0.091 0.000 1.022 35 Q CA -1.270 54.586 55.803 0.088 0.000 0.853 35 Q CB 2.807 31.576 28.738 0.053 0.000 1.327 35 Q HN 0.447 nan 8.270 nan 0.000 0.449 36 K N 1.631 122.075 120.400 0.073 0.000 2.221 36 K HA 0.447 4.767 4.320 0.000 0.000 0.258 36 K C -1.219 175.418 176.600 0.061 0.000 0.944 36 K CA -0.627 55.697 56.287 0.062 0.000 0.823 36 K CB 1.003 33.531 32.500 0.046 0.000 1.113 36 K HN 0.210 nan 8.250 nan 0.000 0.431 37 K N 1.144 121.587 120.400 0.072 0.000 2.208 37 K HA 0.299 4.620 4.320 0.000 0.000 0.247 37 K C -0.518 176.121 176.600 0.064 0.000 0.953 37 K CA -0.500 55.838 56.287 0.084 0.000 0.837 37 K CB 1.995 34.588 32.500 0.155 0.000 1.131 37 K HN 0.622 nan 8.250 nan 0.000 0.431 38 T N 0.461 115.049 114.554 0.055 0.000 2.754 38 T HA 0.072 4.423 4.350 0.000 0.000 0.286 38 T C 0.998 175.729 174.700 0.053 0.000 0.997 38 T CA 0.126 62.247 62.100 0.036 0.000 0.982 38 T CB 0.590 69.470 68.868 0.020 0.000 1.027 38 T HN 0.533 nan 8.240 nan 0.000 0.529 39 Q N 0.201 120.018 119.800 0.029 0.000 2.046 39 Q HA -0.053 4.287 4.340 0.000 0.000 0.200 39 Q C 2.083 178.089 176.000 0.009 0.000 0.975 39 Q CA 1.058 56.883 55.803 0.037 0.000 0.836 39 Q CB -0.276 28.470 28.738 0.014 0.000 0.896 39 Q HN 0.547 nan 8.270 nan 0.000 0.428 40 L N 1.569 122.773 121.223 -0.031 0.000 2.012 40 L HA -0.218 4.122 4.340 0.000 0.000 0.210 40 L C 1.852 178.682 176.870 -0.066 0.000 1.073 40 L CA 1.915 56.707 54.840 -0.081 0.000 0.748 40 L CB -0.487 41.528 42.059 -0.074 0.000 0.891 40 L HN 0.164 nan 8.230 nan 0.000 0.431 41 E N -1.487 118.708 120.200 -0.010 0.000 2.085 41 E HA -0.291 4.059 4.350 0.000 0.000 0.194 41 E C 2.190 178.815 176.600 0.041 0.000 0.994 41 E CA 1.351 57.756 56.400 0.008 0.000 0.801 41 E CB -0.349 29.372 29.700 0.035 0.000 0.743 41 E HN 0.621 nan 8.360 nan 0.000 0.453 42 H N 0.618 119.692 119.070 0.007 0.000 2.353 42 H HA -0.108 4.448 4.556 0.000 0.000 0.300 42 H C 2.174 177.566 175.328 0.107 0.000 1.090 42 H CA 1.430 57.524 56.048 0.078 0.000 1.327 42 H CB 0.003 29.843 29.762 0.130 0.000 1.383 42 H HN 0.149 nan 8.280 nan 0.000 0.508 43 I N 0.543 121.108 120.570 -0.008 0.000 2.179 43 I HA -0.307 3.863 4.170 0.000 0.000 0.242 43 I C 2.624 178.748 176.117 0.011 0.000 1.088 43 I CA 0.948 62.114 61.300 -0.222 0.000 1.357 43 I CB -0.181 37.497 38.000 -0.536 0.000 1.051 43 I HN 0.206 nan 8.210 nan 0.000 0.409 44 L N -0.349 120.828 121.223 -0.076 0.000 2.217 44 L HA -0.173 4.167 4.340 0.000 0.000 0.211 44 L C 2.385 179.267 176.870 0.020 0.000 1.107 44 L CA 0.641 55.455 54.840 -0.043 0.000 0.783 44 L CB -0.281 41.701 42.059 -0.128 0.000 0.919 44 L HN 0.296 nan 8.230 nan 0.000 0.442 45 L N -0.643 120.568 121.223 -0.020 0.000 2.179 45 L HA 0.024 4.364 4.340 0.000 0.000 0.208 45 L C 1.118 177.951 176.870 -0.062 0.000 1.096 45 L CA 1.447 56.261 54.840 -0.044 0.000 0.779 45 L CB -0.050 41.967 42.059 -0.069 0.000 0.922 45 L HN 0.060 nan 8.230 nan 0.000 0.443 46 R N -0.790 119.664 120.500 -0.076 0.000 2.738 46 R HA 0.282 4.622 4.340 0.000 0.000 0.280 46 R C -2.020 174.353 176.300 0.122 0.000 1.456 46 R CA -1.677 54.390 56.100 -0.055 0.000 1.612 46 R CB 0.076 30.223 30.300 -0.256 0.000 1.286 46 R HN 0.128 nan 8.270 nan 0.000 0.660 47 P HA -0.235 nan 4.420 nan 0.000 0.217 47 P C 0.909 178.291 177.300 0.137 0.000 1.162 47 P CA 1.580 64.824 63.100 0.239 0.000 0.901 47 P CB 0.151 31.925 31.700 0.123 0.000 0.793 48 D N -1.707 118.720 120.400 0.044 0.000 2.315 48 D HA -0.136 4.504 4.640 0.000 0.000 0.211 48 D C 1.261 177.534 176.300 -0.044 0.000 0.977 48 D CA 1.290 55.288 54.000 -0.003 0.000 0.894 48 D CB -1.342 39.449 40.800 -0.015 0.000 0.910 48 D HN 0.186 nan 8.370 nan 0.000 0.490 49 T N -0.400 114.101 114.554 -0.089 0.000 2.896 49 T HA -0.070 4.280 4.350 0.000 0.000 0.263 49 T C 1.399 175.840 174.700 -0.432 0.000 1.050 49 T CA 0.914 62.838 62.100 -0.293 0.000 1.140 49 T CB -0.252 68.335 68.868 -0.468 0.000 0.877 49 T HN 0.275 nan 8.240 nan 0.000 0.457 50 Y N 0.871 121.136 120.300 -0.057 0.000 2.301 50 Y HA 0.341 4.891 4.550 0.000 0.000 0.295 50 Y C 2.024 177.881 175.900 -0.071 0.000 1.126 50 Y CA 0.148 58.173 58.100 -0.124 0.000 1.154 50 Y CB -0.038 38.353 38.460 -0.114 0.000 1.075 50 Y HN 0.195 nan 8.280 nan 0.000 0.534 51 I N -2.815 117.824 120.570 0.116 0.000 4.081 51 I HA 0.679 4.849 4.170 0.000 0.000 0.333 51 I C 0.797 176.929 176.117 0.024 0.000 1.413 51 I CA 0.206 61.537 61.300 0.052 0.000 1.110 51 I CB 0.166 38.160 38.000 -0.010 0.000 1.082 51 I HN 0.170 nan 8.210 nan 0.000 0.402 52 G N 1.560 110.364 108.800 0.007 0.000 2.698 52 G HA2 -0.227 3.734 3.960 0.000 0.000 0.225 52 G HA3 -0.227 3.734 3.960 0.000 0.000 0.225 52 G C -0.366 174.525 174.900 -0.014 0.000 1.345 52 G CA -0.173 44.925 45.100 -0.002 0.000 0.871 52 G HN 0.405 nan 8.290 nan 0.000 0.540 53 S N -0.835 114.847 115.700 -0.030 0.000 2.575 53 S HA 0.256 4.726 4.470 0.000 0.000 0.295 53 S C 1.581 176.167 174.600 -0.024 0.000 1.267 53 S CA 0.611 58.787 58.200 -0.041 0.000 1.074 53 S CB 0.334 63.487 63.200 -0.079 0.000 0.829 53 S HN 2.033 nan 8.310 nan 0.000 0.497 54 V N 2.054 121.980 119.914 0.020 0.000 3.249 54 V HA 0.530 4.650 4.120 0.000 0.000 0.338 54 V C 0.313 176.457 176.094 0.083 0.000 1.363 54 V CA -0.278 62.095 62.300 0.121 0.000 1.205 54 V CB -0.439 31.459 31.823 0.125 0.000 1.164 54 V HN 0.585 nan 8.190 nan 0.000 0.458 55 E N 0.475 120.673 120.200 -0.004 0.000 2.281 55 E HA 0.617 4.968 4.350 0.000 0.000 0.262 55 E C -0.632 175.911 176.600 -0.096 0.000 0.933 55 E CA -0.880 55.504 56.400 -0.027 0.000 0.809 55 E CB 2.840 32.519 29.700 -0.035 0.000 1.242 55 E HN 0.305 nan 8.360 nan 0.000 0.418 56 L N 0.909 122.077 121.223 -0.091 0.000 2.452 56 L HA 0.275 4.616 4.340 0.000 0.000 0.267 56 L C 0.278 177.030 176.870 -0.195 0.000 1.188 56 L CA -0.416 54.334 54.840 -0.149 0.000 0.821 56 L CB 0.572 42.583 42.059 -0.079 0.000 1.102 56 L HN 0.268 nan 8.230 nan 0.000 0.470 57 V N -1.111 118.620 119.914 -0.305 0.000 3.007 57 V HA 0.712 4.833 4.120 0.000 0.000 0.311 57 V C -0.539 175.448 176.094 -0.179 0.000 1.120 57 V CA -0.447 61.695 62.300 -0.264 0.000 0.980 57 V CB 2.103 33.710 31.823 -0.361 0.000 1.033 57 V HN 0.681 nan 8.190 nan 0.000 0.429 58 T N 4.466 118.971 114.554 -0.081 0.000 2.841 58 T HA 0.773 5.123 4.350 0.000 0.000 0.285 58 T C -0.870 173.829 174.700 -0.003 0.000 0.991 58 T CA -0.518 61.572 62.100 -0.016 0.000 0.966 58 T CB 1.250 70.101 68.868 -0.028 0.000 0.962 58 T HN 1.155 nan 8.240 nan 0.000 0.438 59 Q N 1.849 121.667 119.800 0.030 0.000 2.647 59 Q HA 0.419 4.759 4.340 0.000 0.000 0.283 59 Q C -1.764 174.192 176.000 -0.073 0.000 0.943 59 Q CA -1.242 54.558 55.803 -0.004 0.000 0.813 59 Q CB 1.424 30.186 28.738 0.039 0.000 1.477 59 Q HN 0.442 nan 8.270 nan 0.000 0.393 60 Q N 1.959 121.663 119.800 -0.159 0.000 2.286 60 Q HA 0.611 4.952 4.340 0.000 0.000 0.257 60 Q C -0.359 175.426 176.000 -0.359 0.000 0.941 60 Q CA 0.280 55.834 55.803 -0.415 0.000 0.912 60 Q CB 1.112 29.525 28.738 -0.542 0.000 1.192 60 Q HN 0.644 nan 8.270 nan 0.000 0.410 61 M N -0.927 118.370 119.600 -0.506 0.000 2.732 61 M HA 0.452 4.932 4.480 0.000 0.000 0.272 61 M C -1.935 174.290 176.300 -0.125 0.000 1.203 61 M CA -1.053 54.171 55.300 -0.126 0.000 0.841 61 M CB 1.273 33.866 32.600 -0.012 0.000 1.685 61 M HN 0.368 nan 8.290 nan 0.000 0.492 62 W N 2.247 123.678 121.300 0.218 0.000 2.304 62 W HA 0.558 5.218 4.660 0.000 0.000 0.313 62 W C 0.001 176.563 176.519 0.072 0.000 1.323 62 W CA -0.073 57.374 57.345 0.170 0.000 1.223 62 W CB 0.903 30.496 29.460 0.222 0.000 1.237 62 W HN 0.605 nan 8.180 nan 0.000 0.535 63 V N 1.198 121.233 119.914 0.203 0.000 3.158 63 V HA 0.581 4.702 4.120 0.000 0.000 0.311 63 V C -1.955 174.226 176.094 0.145 0.000 1.181 63 V CA -1.531 60.854 62.300 0.141 0.000 1.054 63 V CB 2.180 34.014 31.823 0.017 0.000 1.085 63 V HN 0.377 nan 8.190 nan 0.000 0.446 64 Y N 1.039 121.345 120.300 0.010 0.000 2.447 64 Y HA 0.562 5.112 4.550 0.000 0.000 0.325 64 Y C -0.283 175.591 175.900 -0.043 0.000 0.976 64 Y CA -0.659 57.401 58.100 -0.067 0.000 1.280 64 Y CB 0.809 39.172 38.460 -0.161 0.000 1.104 64 Y HN 0.832 nan 8.280 nan 0.000 0.486 65 D N 3.919 124.222 120.400 -0.162 0.000 2.255 65 D HA 0.065 4.705 4.640 0.000 0.000 0.249 65 D C -0.474 175.786 176.300 -0.066 0.000 1.078 65 D CA -0.224 53.730 54.000 -0.076 0.000 0.896 65 D CB 1.416 42.152 40.800 -0.106 0.000 1.194 65 D HN 0.565 nan 8.370 nan 0.000 0.429 66 E N 1.095 121.316 120.200 0.036 0.000 2.415 66 E HA -0.018 4.332 4.350 0.000 0.000 0.263 66 E C -0.076 176.525 176.600 0.001 0.000 0.995 66 E CA 0.526 56.963 56.400 0.062 0.000 0.915 66 E CB 0.270 30.004 29.700 0.058 0.000 0.951 66 E HN 0.289 nan 8.360 nan 0.000 0.449 67 D N 1.886 122.291 120.400 0.008 0.000 2.328 67 D HA -0.194 4.447 4.640 0.000 0.000 0.167 67 D C 0.752 177.013 176.300 -0.065 0.000 1.205 67 D CA 1.385 55.375 54.000 -0.017 0.000 1.128 67 D CB -0.966 39.827 40.800 -0.012 0.000 1.157 67 D HN 0.313 nan 8.370 nan 0.000 0.468 68 V N -0.600 119.238 119.914 -0.127 0.000 3.572 68 V HA 0.511 4.631 4.120 0.000 0.000 0.260 68 V C 1.481 177.394 176.094 -0.302 0.000 1.324 68 V CA 1.151 63.352 62.300 -0.164 0.000 1.068 68 V CB 0.789 32.530 31.823 -0.135 0.000 0.837 68 V HN 0.664 nan 8.190 nan 0.000 0.450 69 G N 1.278 109.744 108.800 -0.555 0.000 2.584 69 G HA2 -0.233 3.728 3.960 0.000 0.000 0.229 69 G HA3 -0.233 3.728 3.960 0.000 0.000 0.229 69 G C -0.276 173.978 174.900 -1.076 0.000 1.320 69 G CA -0.068 44.297 45.100 -1.225 0.000 0.891 69 G HN 0.708 nan 8.290 nan 0.000 0.573 70 I N 2.108 122.130 120.570 -0.914 0.000 2.578 70 I HA 0.508 4.678 4.170 0.000 0.000 0.286 70 I C 0.353 176.390 176.117 -0.132 0.000 1.126 70 I CA 0.046 61.133 61.300 -0.354 0.000 1.380 70 I CB -0.739 37.124 38.000 -0.227 0.000 1.408 70 I HN 1.013 nan 8.210 nan 0.000 0.532 71 N N 4.942 123.620 118.700 -0.036 0.000 2.571 71 N HA 0.382 5.123 4.740 0.000 0.000 0.273 71 N C -1.697 173.775 175.510 -0.063 0.000 1.340 71 N CA -0.928 52.125 53.050 0.005 0.000 0.789 71 N CB 0.713 39.146 38.487 -0.090 0.000 1.514 71 N HN 0.416 nan 8.380 nan 0.000 0.499 72 Y N 0.807 120.818 120.300 -0.481 0.000 2.587 72 Y HA 0.518 5.068 4.550 0.000 0.000 0.328 72 Y C -0.364 175.271 175.900 -0.442 0.000 0.980 72 Y CA -0.615 57.008 58.100 -0.796 0.000 1.272 72 Y CB 0.219 37.850 38.460 -1.380 0.000 1.094 72 Y HN 0.598 nan 8.280 nan 0.000 0.503 73 R N 1.921 122.048 120.500 -0.622 0.000 3.107 73 R HA 0.480 4.820 4.340 0.000 0.000 0.220 73 R C -0.867 175.108 176.300 -0.541 0.000 1.602 73 R CA -1.152 54.663 56.100 -0.474 0.000 1.005 73 R CB 0.772 30.910 30.300 -0.270 0.000 2.057 73 R HN 0.518 nan 8.270 nan 0.000 0.531 74 E N 0.609 120.619 120.200 -0.318 0.000 2.212 74 E HA 0.484 4.834 4.350 0.000 0.000 0.268 74 E C -1.524 174.988 176.600 -0.146 0.000 0.902 74 E CA -0.697 55.564 56.400 -0.233 0.000 0.779 74 E CB 1.825 31.427 29.700 -0.163 0.000 1.172 74 E HN 0.184 nan 8.360 nan 0.000 0.409 75 V N 2.331 122.199 119.914 -0.076 0.000 2.971 75 V HA 0.396 4.516 4.120 0.000 0.000 0.309 75 V C -0.650 175.531 176.094 0.144 0.000 1.130 75 V CA -0.797 61.508 62.300 0.008 0.000 0.964 75 V CB 2.443 34.237 31.823 -0.048 0.000 1.029 75 V HN 0.746 nan 8.190 nan 0.000 0.427 76 T N 5.020 119.673 114.554 0.165 0.000 2.815 76 T HA 0.799 5.150 4.350 0.000 0.000 0.289 76 T C -1.000 173.857 174.700 0.262 0.000 1.000 76 T CA -0.188 62.005 62.100 0.155 0.000 0.958 76 T CB 0.396 69.293 68.868 0.048 0.000 0.944 76 T HN 0.638 nan 8.240 nan 0.000 0.442 77 F N 1.206 121.134 119.950 -0.037 0.000 2.779 77 F HA 0.784 5.311 4.527 0.000 0.000 0.316 77 F C -1.770 174.005 175.800 -0.041 0.000 1.164 77 F CA -1.613 56.367 58.000 -0.034 0.000 0.924 77 F CB 0.524 39.506 39.000 -0.029 0.000 1.348 77 F HN 0.132 nan 8.300 nan 0.000 0.467 78 V N 2.209 122.003 119.914 -0.200 0.000 2.333 78 V HA 0.301 4.421 4.120 0.000 0.000 0.274 78 V C -1.883 174.087 176.094 -0.208 0.000 1.028 78 V CA -1.468 60.660 62.300 -0.287 0.000 0.851 78 V CB 1.175 32.886 31.823 -0.187 0.000 1.000 78 V HN 0.676 nan 8.190 nan 0.000 0.456 79 P HA -0.117 nan 4.420 nan 0.000 0.218 79 P C 1.673 179.021 177.300 0.080 0.000 1.148 79 P CA 1.415 64.530 63.100 0.025 0.000 0.822 79 P CB 0.275 31.934 31.700 -0.069 0.000 0.784 80 G N -0.279 108.477 108.800 -0.073 0.000 2.432 80 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 80 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 80 G C 1.402 176.136 174.900 -0.277 0.000 1.135 80 G CA 0.457 45.502 45.100 -0.092 0.000 0.767 80 G HN 0.238 nan 8.290 nan 0.000 0.550 81 L N -0.554 120.265 121.223 -0.673 0.000 2.095 81 L HA 0.152 4.493 4.340 0.000 0.000 0.204 81 L C 2.499 179.350 176.870 -0.033 0.000 1.080 81 L CA 1.473 55.901 54.840 -0.687 0.000 0.759 81 L CB -0.796 40.727 42.059 -0.893 0.000 0.914 81 L HN 0.367 nan 8.230 nan 0.000 0.439 82 Y N 0.455 120.765 120.300 0.018 0.000 2.224 82 Y HA -0.282 4.268 4.550 0.000 0.000 0.289 82 Y C 2.588 178.629 175.900 0.235 0.000 1.146 82 Y CA 2.330 60.541 58.100 0.185 0.000 1.182 82 Y CB -0.140 38.460 38.460 0.234 0.000 0.983 82 Y HN 0.290 nan 8.280 nan 0.000 0.524 83 K N 1.168 121.715 120.400 0.245 0.000 2.025 83 K HA -0.166 4.155 4.320 0.000 0.000 0.207 83 K C 2.076 178.702 176.600 0.043 0.000 1.049 83 K CA 1.977 58.343 56.287 0.131 0.000 0.933 83 K CB -0.529 32.078 32.500 0.179 0.000 0.714 83 K HN 0.653 nan 8.250 nan 0.000 0.438 84 I N -1.186 119.438 120.570 0.089 0.000 2.567 84 I HA -0.142 4.028 4.170 0.000 0.000 0.257 84 I C 2.093 178.241 176.117 0.051 0.000 1.184 84 I CA 0.972 62.318 61.300 0.077 0.000 1.451 84 I CB -0.452 37.641 38.000 0.155 0.000 1.089 84 I HN 0.067 nan 8.210 nan 0.000 0.441 85 F N 2.760 122.707 119.950 -0.004 0.000 2.098 85 F HA -0.115 4.412 4.527 0.000 0.000 0.294 85 F C 2.013 177.785 175.800 -0.047 0.000 1.107 85 F CA 1.835 59.878 58.000 0.071 0.000 1.234 85 F CB -0.592 38.446 39.000 0.064 0.000 1.002 85 F HN 0.054 nan 8.300 nan 0.000 0.472 86 D N 0.306 120.481 120.400 -0.375 0.000 2.158 86 D HA -0.187 4.453 4.640 0.000 0.000 0.197 86 D C 2.053 178.185 176.300 -0.280 0.000 0.995 86 D CA 1.398 55.128 54.000 -0.451 0.000 0.846 86 D CB -0.131 40.444 40.800 -0.373 0.000 0.941 86 D HN 0.323 nan 8.370 nan 0.000 0.456 87 E N 0.033 120.135 120.200 -0.164 0.000 2.085 87 E HA -0.145 4.205 4.350 0.000 0.000 0.194 87 E C 2.246 178.784 176.600 -0.103 0.000 0.994 87 E CA 0.594 56.937 56.400 -0.096 0.000 0.801 87 E CB -0.190 29.485 29.700 -0.041 0.000 0.743 87 E HN 0.440 nan 8.360 nan 0.000 0.453 88 I N 0.696 121.195 120.570 -0.119 0.000 2.546 88 I HA -0.129 4.042 4.170 0.000 0.000 0.255 88 I C 2.493 178.546 176.117 -0.107 0.000 1.163 88 I CA 0.509 61.782 61.300 -0.045 0.000 1.457 88 I CB -0.823 37.197 38.000 0.034 0.000 1.092 88 I HN 0.082 nan 8.210 nan 0.000 0.434 89 L N 0.313 121.371 121.223 -0.275 0.000 2.044 89 L HA -0.152 4.188 4.340 0.000 0.000 0.205 89 L C 2.587 179.360 176.870 -0.161 0.000 1.075 89 L CA 1.064 55.738 54.840 -0.276 0.000 0.747 89 L CB -0.045 41.714 42.059 -0.500 0.000 0.903 89 L HN -0.020 nan 8.230 nan 0.000 0.435 90 V N 0.222 120.043 119.914 -0.155 0.000 2.407 90 V HA -0.273 3.847 4.120 0.000 0.000 0.248 90 V C 2.184 178.225 176.094 -0.089 0.000 1.055 90 V CA 1.656 63.892 62.300 -0.107 0.000 1.049 90 V CB -0.828 30.942 31.823 -0.087 0.000 0.662 90 V HN 0.503 nan 8.190 nan 0.000 0.455 91 N N 0.689 119.342 118.700 -0.078 0.000 2.104 91 N HA -0.144 4.596 4.740 0.000 0.000 0.190 91 N C 1.920 177.397 175.510 -0.055 0.000 1.024 91 N CA 1.708 54.720 53.050 -0.064 0.000 0.853 91 N CB -0.521 37.947 38.487 -0.032 0.000 1.008 91 N HN 0.504 nan 8.380 nan 0.000 0.424 92 A N 0.958 123.749 122.820 -0.048 0.000 1.883 92 A HA -0.028 4.292 4.320 0.000 0.000 0.217 92 A C 2.385 179.933 177.584 -0.061 0.000 1.186 92 A CA 2.152 54.160 52.037 -0.048 0.000 0.624 92 A CB -0.981 18.001 19.000 -0.029 0.000 0.822 92 A HN 0.325 nan 8.150 nan 0.000 0.444 93 A N -0.123 122.655 122.820 -0.069 0.000 1.877 93 A HA -0.199 4.121 4.320 0.000 0.000 0.216 93 A C 1.773 179.309 177.584 -0.080 0.000 1.186 93 A CA 1.893 53.884 52.037 -0.077 0.000 0.620 93 A CB -0.741 18.201 19.000 -0.096 0.000 0.822 93 A HN 0.457 nan 8.150 nan 0.000 0.443 94 D N -0.232 120.118 120.400 -0.083 0.000 2.172 94 D HA -0.194 4.446 4.640 0.000 0.000 0.196 94 D C 1.589 177.843 176.300 -0.077 0.000 0.999 94 D CA 1.591 55.541 54.000 -0.084 0.000 0.856 94 D CB -0.491 40.256 40.800 -0.089 0.000 0.934 94 D HN 0.526 nan 8.370 nan 0.000 0.453 95 N N 0.275 118.931 118.700 -0.074 0.000 2.519 95 N HA -0.158 4.582 4.740 0.000 0.000 0.186 95 N C 1.418 176.891 175.510 -0.061 0.000 1.062 95 N CA 0.687 53.695 53.050 -0.070 0.000 0.910 95 N CB 0.067 38.507 38.487 -0.079 0.000 0.958 95 N HN -0.064 nan 8.380 nan 0.000 0.445 96 K N 0.358 120.722 120.400 -0.060 0.000 2.057 96 K HA -0.006 4.314 4.320 0.000 0.000 0.206 96 K C 1.722 178.296 176.600 -0.045 0.000 1.050 96 K CA 1.295 57.552 56.287 -0.049 0.000 0.935 96 K CB -0.169 32.299 32.500 -0.053 0.000 0.715 96 K HN 0.155 nan 8.250 nan 0.000 0.439 97 Q N 0.190 119.958 119.800 -0.054 0.000 2.079 97 Q HA -0.135 4.206 4.340 0.000 0.000 0.200 97 Q C 2.193 178.170 176.000 -0.038 0.000 0.974 97 Q CA 1.396 57.170 55.803 -0.048 0.000 0.840 97 Q CB -0.312 28.390 28.738 -0.060 0.000 0.898 97 Q HN 0.382 nan 8.270 nan 0.000 0.430 98 R N 0.714 121.187 120.500 -0.044 0.000 2.152 98 R HA -0.109 4.231 4.340 0.000 0.000 0.232 98 R C -0.311 175.973 176.300 -0.027 0.000 1.117 98 R CA 1.087 57.164 56.100 -0.038 0.000 0.981 98 R CB 0.326 30.597 30.300 -0.049 0.000 0.870 98 R HN 0.013 nan 8.270 nan 0.000 0.451 99 D N -1.467 118.917 120.400 -0.027 0.000 2.365 99 D HA 0.186 4.826 4.640 0.000 0.000 0.235 99 D C -2.319 173.972 176.300 -0.015 0.000 1.368 99 D CA -2.023 51.967 54.000 -0.017 0.000 1.001 99 D CB 2.059 42.848 40.800 -0.019 0.000 1.364 99 D HN -0.189 nan 8.370 nan 0.000 0.577 100 P HA -0.058 nan 4.420 nan 0.000 0.220 100 P C 0.855 178.157 177.300 0.004 0.000 1.148 100 P CA 0.920 64.019 63.100 -0.002 0.000 0.803 100 P CB 0.297 31.999 31.700 0.003 0.000 0.782 101 K N -1.130 119.274 120.400 0.007 0.000 2.574 101 K HA -0.021 4.299 4.320 0.000 0.000 0.193 101 K C 1.031 177.641 176.600 0.017 0.000 1.035 101 K CA 0.148 56.444 56.287 0.016 0.000 0.982 101 K CB -0.490 32.022 32.500 0.020 0.000 0.795 101 K HN 0.292 nan 8.250 nan 0.000 0.491 102 M N 1.351 120.954 119.600 0.004 0.000 2.252 102 M HA -0.094 4.386 4.480 0.000 0.000 0.348 102 M C 0.809 177.122 176.300 0.022 0.000 1.334 102 M CA 0.482 55.782 55.300 -0.000 0.000 1.071 102 M CB 0.747 33.333 32.600 -0.024 0.000 1.763 102 M HN 0.049 nan 8.290 nan 0.000 0.452 103 S N 3.775 119.504 115.700 0.048 0.000 2.527 103 S HA 0.194 4.664 4.470 0.000 0.000 0.227 103 S C 0.469 175.133 174.600 0.106 0.000 1.059 103 S CA 0.048 58.292 58.200 0.073 0.000 0.919 103 S CB -0.074 63.177 63.200 0.085 0.000 0.805 103 S HN 0.915 nan 8.310 nan 0.000 0.500 104 C N 0.123 119.506 119.300 0.138 0.000 3.321 104 C HA 0.831 5.291 4.460 0.000 0.000 0.329 104 C C -1.730 173.401 174.990 0.234 0.000 1.394 104 C CA -1.433 57.705 59.018 0.200 0.000 1.291 104 C CB 0.276 28.176 27.740 0.267 0.000 1.606 104 C HN 0.452 nan 8.230 nan 0.000 0.463 105 I N 1.088 121.814 120.570 0.260 0.000 2.498 105 I HA 0.740 4.910 4.170 0.000 0.000 0.290 105 I C 0.390 176.713 176.117 0.343 0.000 1.032 105 I CA -0.639 60.825 61.300 0.273 0.000 1.073 105 I CB 1.971 40.053 38.000 0.136 0.000 1.251 105 I HN 1.089 nan 8.210 nan 0.000 0.426 106 R N 5.423 126.173 120.500 0.417 0.000 2.320 106 R HA 0.739 5.079 4.340 0.000 0.000 0.319 106 R C -1.301 175.140 176.300 0.235 0.000 0.969 106 R CA -0.497 55.767 56.100 0.273 0.000 0.857 106 R CB 0.934 31.260 30.300 0.043 0.000 1.160 106 R HN 0.443 nan 8.270 nan 0.000 0.491 107 V N 1.773 121.805 119.914 0.198 0.000 2.567 107 V HA 0.646 4.766 4.120 0.000 0.000 0.289 107 V C 0.359 176.538 176.094 0.142 0.000 1.049 107 V CA -0.471 61.944 62.300 0.192 0.000 0.969 107 V CB 2.035 33.987 31.823 0.217 0.000 0.995 107 V HN 0.858 nan 8.190 nan 0.000 0.471 108 T N 5.917 120.547 114.554 0.127 0.000 2.890 108 T HA 0.592 4.943 4.350 0.000 0.000 0.295 108 T C -0.523 174.196 174.700 0.032 0.000 0.993 108 T CA -0.112 62.026 62.100 0.064 0.000 0.979 108 T CB 0.544 69.432 68.868 0.033 0.000 0.967 108 T HN 0.404 nan 8.240 nan 0.000 0.441 109 I N 3.285 123.861 120.570 0.010 0.000 2.389 109 I HA 0.414 4.584 4.170 0.000 0.000 0.288 109 I C -0.527 175.570 176.117 -0.033 0.000 0.999 109 I CA -0.680 60.597 61.300 -0.038 0.000 1.129 109 I CB 1.573 39.537 38.000 -0.060 0.000 1.288 109 I HN 0.460 nan 8.210 nan 0.000 0.444 110 D N 8.899 129.270 120.400 -0.048 0.000 2.378 110 D HA 0.313 4.953 4.640 0.000 0.000 0.265 110 D C -2.012 174.270 176.300 -0.030 0.000 1.229 110 D CA -2.131 51.850 54.000 -0.032 0.000 0.914 110 D CB 1.866 42.649 40.800 -0.029 0.000 1.140 110 D HN 0.090 nan 8.370 nan 0.000 0.516 111 P HA -0.176 nan 4.420 nan 0.000 0.216 111 P C 1.306 178.606 177.300 -0.000 0.000 1.154 111 P CA 2.300 65.394 63.100 -0.010 0.000 0.865 111 P CB 0.357 32.054 31.700 -0.004 0.000 0.789 112 E N -0.190 120.010 120.200 -0.000 0.000 2.077 112 E HA -0.208 4.142 4.350 0.000 0.000 0.193 112 E C 1.742 178.345 176.600 0.005 0.000 0.989 112 E CA 1.503 57.905 56.400 0.005 0.000 0.800 112 E CB -1.574 28.128 29.700 0.003 0.000 0.746 112 E HN 0.311 nan 8.360 nan 0.000 0.452 113 N N 0.420 119.119 118.700 -0.002 0.000 2.336 113 N HA -0.016 4.725 4.740 0.000 0.000 0.189 113 N C 0.176 175.686 175.510 -0.001 0.000 1.113 113 N CA 0.641 53.690 53.050 -0.001 0.000 0.858 113 N CB 0.264 38.746 38.487 -0.008 0.000 0.970 113 N HN 0.490 nan 8.380 nan 0.000 0.471 114 N N 0.711 119.409 118.700 -0.003 0.000 2.688 114 N HA -0.194 4.546 4.740 0.000 0.000 0.258 114 N C -1.399 174.089 175.510 -0.037 0.000 1.016 114 N CA 0.420 53.469 53.050 -0.002 0.000 0.747 114 N CB -1.141 37.367 38.487 0.035 0.000 0.895 114 N HN 0.289 nan 8.380 nan 0.000 0.543 115 L N 1.206 122.383 121.223 -0.077 0.000 2.381 115 L HA 0.645 4.985 4.340 0.000 0.000 0.268 115 L C -0.239 176.506 176.870 -0.207 0.000 0.997 115 L CA -0.975 53.784 54.840 -0.135 0.000 0.818 115 L CB 1.457 43.468 42.059 -0.080 0.000 1.310 115 L HN 0.092 nan 8.230 nan 0.000 0.416 116 I N 1.997 122.334 120.570 -0.389 0.000 2.647 116 I HA 0.471 4.642 4.170 0.000 0.000 0.295 116 I C -0.449 175.507 176.117 -0.270 0.000 1.078 116 I CA -0.411 60.657 61.300 -0.386 0.000 1.048 116 I CB 2.192 39.751 38.000 -0.735 0.000 1.239 116 I HN 0.594 nan 8.210 nan 0.000 0.421 117 S N 5.595 121.285 115.700 -0.018 0.000 2.566 117 S HA 0.769 5.239 4.470 0.000 0.000 0.273 117 S C -1.309 173.398 174.600 0.179 0.000 1.157 117 S CA -0.623 57.625 58.200 0.080 0.000 0.938 117 S CB 1.913 65.144 63.200 0.051 0.000 1.087 117 S HN 0.297 nan 8.310 nan 0.000 0.474 118 I N 2.885 123.587 120.570 0.220 0.000 2.433 118 I HA 0.691 4.861 4.170 0.000 0.000 0.292 118 I C -0.724 175.547 176.117 0.257 0.000 1.001 118 I CA -0.293 61.142 61.300 0.225 0.000 1.119 118 I CB 1.633 39.739 38.000 0.176 0.000 1.289 118 I HN 0.911 nan 8.210 nan 0.000 0.438 119 W N 7.600 128.935 121.300 0.059 0.000 2.936 119 W HA 0.679 5.339 4.660 0.000 0.000 0.338 119 W C -1.334 175.217 176.519 0.054 0.000 1.121 119 W CA -0.338 57.043 57.345 0.059 0.000 1.209 119 W CB 1.419 30.901 29.460 0.038 0.000 1.420 119 W HN 0.605 nan 8.180 nan 0.000 0.516 120 N N 3.126 121.412 118.700 -0.690 0.000 2.396 120 N HA 0.320 5.060 4.740 0.000 0.000 0.275 120 N C -1.483 173.314 175.510 -1.188 0.000 1.218 120 N CA -0.736 51.910 53.050 -0.673 0.000 0.812 120 N CB 1.475 39.800 38.487 -0.270 0.000 1.592 120 N HN 0.605 nan 8.380 nan 0.000 0.480 121 N N -0.274 117.968 118.700 -0.763 0.000 2.538 121 N HA 0.744 5.484 4.740 0.000 0.000 0.292 121 N C 0.520 175.905 175.510 -0.209 0.000 1.262 121 N CA 0.346 53.127 53.050 -0.447 0.000 0.976 121 N CB 0.842 39.279 38.487 -0.082 0.000 1.161 121 N HN 1.008 nan 8.380 nan 0.000 0.598 122 G N -3.232 105.515 108.800 -0.089 0.000 2.541 122 G HA2 0.390 4.350 3.960 0.000 0.000 0.686 122 G HA3 0.390 4.350 3.960 0.000 0.000 0.686 122 G C -0.610 174.263 174.900 -0.046 0.000 1.286 122 G CA -0.359 44.709 45.100 -0.053 0.000 0.894 122 G HN 0.842 nan 8.290 nan 0.000 0.575 123 K N -0.124 120.261 120.400 -0.024 0.000 2.491 123 K HA 0.586 4.906 4.320 0.000 0.000 0.279 123 K C 1.465 178.035 176.600 -0.051 0.000 1.026 123 K CA 1.497 57.778 56.287 -0.011 0.000 1.070 123 K CB 0.024 32.525 32.500 0.002 0.000 0.887 123 K HN 2.307 nan 8.250 nan 0.000 0.481 124 G N 0.660 109.425 108.800 -0.058 0.000 2.525 124 G HA2 0.502 4.462 3.960 0.000 0.000 0.276 124 G HA3 0.502 4.462 3.960 0.000 0.000 0.276 124 G C 0.028 174.871 174.900 -0.094 0.000 1.388 124 G CA -0.744 44.281 45.100 -0.126 0.000 1.050 124 G HN 0.793 nan 8.290 nan 0.000 0.520 125 I N 1.102 121.599 120.570 -0.122 0.000 2.353 125 I HA 0.200 4.370 4.170 0.000 0.000 0.293 125 I C -2.045 173.980 176.117 -0.154 0.000 0.992 125 I CA -1.773 59.460 61.300 -0.112 0.000 1.268 125 I CB 2.019 39.966 38.000 -0.088 0.000 1.387 125 I HN 0.152 nan 8.210 nan 0.000 0.478 126 P HA -0.069 nan 4.420 nan 0.000 0.253 126 P C -0.210 176.828 177.300 -0.437 0.000 1.170 126 P CA 0.186 63.022 63.100 -0.441 0.000 0.806 126 P CB 0.015 31.435 31.700 -0.467 0.000 0.775 127 V N 6.005 125.718 119.914 -0.335 0.000 2.071 127 V HA 0.151 4.271 4.120 0.000 0.000 0.254 127 V C 0.557 176.689 176.094 0.063 0.000 1.456 127 V CA 0.196 62.458 62.300 -0.064 0.000 1.383 127 V CB 0.003 31.865 31.823 0.066 0.000 1.433 127 V HN 0.317 nan 8.190 nan 0.000 0.499 128 V N 2.304 122.165 119.914 -0.089 0.000 3.012 128 V HA 0.501 4.622 4.120 0.000 0.000 0.307 128 V C -0.240 175.623 176.094 -0.386 0.000 1.166 128 V CA -0.716 61.498 62.300 -0.143 0.000 0.974 128 V CB 2.377 34.051 31.823 -0.249 0.000 1.040 128 V HN 0.739 nan 8.190 nan 0.000 0.428 129 E N 4.441 124.203 120.200 -0.729 0.000 2.384 129 E HA 0.081 4.431 4.350 0.000 0.000 0.266 129 E C -0.757 175.706 176.600 -0.228 0.000 1.012 129 E CA -0.355 55.673 56.400 -0.621 0.000 0.901 129 E CB 0.418 29.761 29.700 -0.595 0.000 0.967 129 E HN 0.827 nan 8.360 nan 0.000 0.435 130 H N 4.806 123.750 119.070 -0.210 0.000 2.800 130 H HA 0.074 4.630 4.556 0.000 0.000 0.291 130 H C 0.432 175.703 175.328 -0.095 0.000 1.076 130 H CA 0.301 56.274 56.048 -0.125 0.000 1.452 130 H CB 0.894 30.598 29.762 -0.098 0.000 1.461 130 H HN 0.612 nan 8.280 nan 0.000 0.488 131 K N 3.049 123.352 120.400 -0.161 0.000 2.147 131 K HA -0.090 4.230 4.320 0.000 0.000 0.205 131 K C 1.874 178.487 176.600 0.021 0.000 1.049 131 K CA 1.249 57.491 56.287 -0.075 0.000 0.936 131 K CB 0.441 32.873 32.500 -0.112 0.000 0.722 131 K HN 0.307 nan 8.250 nan 0.000 0.446 132 V N 1.286 121.266 119.914 0.110 0.000 2.379 132 V HA -0.117 4.003 4.120 0.000 0.000 0.243 132 V C 1.876 178.072 176.094 0.171 0.000 1.035 132 V CA 1.428 63.824 62.300 0.160 0.000 1.035 132 V CB -0.197 31.748 31.823 0.204 0.000 0.673 132 V HN 0.201 nan 8.190 nan 0.000 0.457 133 E N 0.629 120.992 120.200 0.271 0.000 2.427 133 E HA 0.044 4.395 4.350 0.000 0.000 0.196 133 E C 1.343 177.963 176.600 0.033 0.000 1.028 133 E CA 0.892 57.304 56.400 0.020 0.000 0.864 133 E CB -0.457 29.089 29.700 -0.257 0.000 0.813 133 E HN 0.679 nan 8.360 nan 0.000 0.514 134 K N 0.776 121.219 120.400 0.072 0.000 3.150 134 K HA -0.204 4.117 4.320 0.000 0.000 0.267 134 K C 0.286 176.901 176.600 0.026 0.000 1.028 134 K CA 1.580 57.887 56.287 0.032 0.000 0.753 134 K CB -2.821 29.695 32.500 0.027 0.000 1.288 134 K HN 0.527 nan 8.250 nan 0.000 0.473 135 M N -3.101 116.510 119.600 0.018 0.000 2.660 135 M HA 0.612 5.092 4.480 0.000 0.000 0.281 135 M C -0.862 175.449 176.300 0.018 0.000 1.131 135 M CA -1.185 54.144 55.300 0.048 0.000 0.858 135 M CB 1.070 33.725 32.600 0.093 0.000 1.732 135 M HN 0.257 nan 8.290 nan 0.000 0.516 136 Y N 1.452 121.785 120.300 0.054 0.000 2.810 136 Y HA 0.061 4.612 4.550 0.000 0.000 0.332 136 Y C 1.626 177.460 175.900 -0.110 0.000 1.243 136 Y CA 0.648 58.739 58.100 -0.014 0.000 1.537 136 Y CB 0.624 39.107 38.460 0.039 0.000 1.265 136 Y HN 0.534 nan 8.280 nan 0.000 0.572 137 V N 5.341 125.237 119.914 -0.030 0.000 2.278 137 V HA -0.319 3.801 4.120 0.000 0.000 0.251 137 V C -0.744 175.265 176.094 -0.142 0.000 1.062 137 V CA 2.157 64.407 62.300 -0.085 0.000 1.038 137 V CB -1.587 30.171 31.823 -0.109 0.000 0.646 137 V HN 0.682 nan 8.190 nan 0.000 0.447 138 P HA -0.145 nan 4.420 nan 0.000 0.215 138 P C 1.762 179.043 177.300 -0.033 0.000 1.157 138 P CA 2.104 64.991 63.100 -0.355 0.000 0.868 138 P CB -0.215 30.729 31.700 -1.261 0.000 0.788 139 A N -0.990 121.813 122.820 -0.029 0.000 1.972 139 A HA -0.184 4.136 4.320 0.000 0.000 0.219 139 A C 2.116 179.864 177.584 0.273 0.000 1.169 139 A CA 1.413 53.715 52.037 0.441 0.000 0.635 139 A CB -1.619 17.664 19.000 0.471 0.000 0.810 139 A HN 0.146 nan 8.150 nan 0.000 0.446 140 L N 0.595 121.870 121.223 0.087 0.000 1.988 140 L HA -0.057 4.283 4.340 0.000 0.000 0.207 140 L C 2.200 179.016 176.870 -0.091 0.000 1.071 140 L CA 2.289 57.116 54.840 -0.022 0.000 0.744 140 L CB -0.466 41.519 42.059 -0.123 0.000 0.893 140 L HN 0.573 nan 8.230 nan 0.000 0.433 141 I N -4.535 115.953 120.570 -0.136 0.000 3.444 141 I HA -0.040 4.130 4.170 0.000 0.000 0.287 141 I C 1.100 176.947 176.117 -0.450 0.000 1.302 141 I CA 0.978 62.101 61.300 -0.295 0.000 1.368 141 I CB -0.376 37.404 38.000 -0.366 0.000 1.048 141 I HN 0.143 nan 8.210 nan 0.000 0.487 142 F N 1.157 120.987 119.950 -0.200 0.000 2.746 142 F HA 0.431 4.958 4.527 0.000 0.000 0.313 142 F C 2.122 177.528 175.800 -0.656 0.000 1.095 142 F CA 0.312 58.121 58.000 -0.318 0.000 1.224 142 F CB 0.992 39.883 39.000 -0.182 0.000 1.060 142 F HN 0.068 nan 8.300 nan 0.000 0.584 143 G N -1.321 107.285 108.800 -0.323 0.000 3.104 143 G HA2 0.152 4.112 3.960 0.000 0.000 0.237 143 G HA3 0.152 4.112 3.960 0.000 0.000 0.237 143 G C 0.289 175.097 174.900 -0.154 0.000 1.035 143 G CA 0.079 44.951 45.100 -0.379 0.000 0.844 143 G HN -0.058 nan 8.290 nan 0.000 0.531 144 Q N 0.699 120.414 119.800 -0.140 0.000 2.333 144 Q HA 0.448 4.788 4.340 0.000 0.000 0.267 144 Q C -0.419 175.480 176.000 -0.168 0.000 1.012 144 Q CA -0.479 55.254 55.803 -0.117 0.000 0.824 144 Q CB 2.650 31.340 28.738 -0.081 0.000 1.290 144 Q HN 0.165 nan 8.270 nan 0.000 0.449 145 L N 2.810 123.938 121.223 -0.158 0.000 2.461 145 L HA 0.104 4.444 4.340 0.000 0.000 0.272 145 L C 0.884 177.619 176.870 -0.225 0.000 1.197 145 L CA -0.067 54.650 54.840 -0.206 0.000 0.836 145 L CB 0.083 42.045 42.059 -0.162 0.000 1.105 145 L HN 0.656 nan 8.230 nan 0.000 0.477 146 L N 0.954 121.977 121.223 -0.335 0.000 3.608 146 L HA -0.179 4.161 4.340 0.000 0.000 0.422 146 L C -0.104 176.770 176.870 0.005 0.000 1.260 146 L CA 0.197 54.917 54.840 -0.201 0.000 0.889 146 L CB -2.437 39.506 42.059 -0.193 0.000 1.821 146 L HN 0.844 nan 8.230 nan 0.000 0.884 147 T N -2.875 111.602 114.554 -0.128 0.000 2.807 147 T HA 0.756 5.106 4.350 0.000 0.000 0.279 147 T C -0.109 174.354 174.700 -0.396 0.000 0.993 147 T CA -0.132 61.859 62.100 -0.181 0.000 0.970 147 T CB 2.781 71.517 68.868 -0.220 0.000 0.950 147 T HN 0.309 nan 8.240 nan 0.000 0.441 148 S N 0.887 116.241 115.700 -0.577 0.000 2.595 148 S HA 0.540 5.010 4.470 0.000 0.000 0.270 148 S C 0.161 174.417 174.600 -0.574 0.000 1.145 148 S CA -0.140 57.599 58.200 -0.770 0.000 0.825 148 S CB 1.077 63.438 63.200 -1.398 0.000 1.107 148 S HN 1.221 nan 8.310 nan 0.000 0.461 149 S N 1.444 116.899 115.700 -0.409 0.000 2.593 149 S HA 0.330 4.800 4.470 0.000 0.000 0.236 149 S C 0.038 174.520 174.600 -0.197 0.000 0.991 149 S CA -0.459 57.599 58.200 -0.237 0.000 0.963 149 S CB -0.334 62.765 63.200 -0.168 0.000 0.865 149 S HN 0.581 nan 8.310 nan 0.000 0.488 150 N N 0.809 119.340 118.700 -0.282 0.000 2.282 150 N HA 0.219 4.960 4.740 0.000 0.000 0.240 150 N C -0.578 174.927 175.510 -0.008 0.000 1.182 150 N CA -0.117 52.849 53.050 -0.140 0.000 0.874 150 N CB 0.092 38.498 38.487 -0.135 0.000 1.126 150 N HN 0.320 nan 8.380 nan 0.000 0.516 151 Y N 0.667 120.937 120.300 -0.049 0.000 2.511 151 Y HA 0.091 4.641 4.550 0.000 0.000 0.279 151 Y C 0.755 176.636 175.900 -0.031 0.000 1.157 151 Y CA -0.412 57.663 58.100 -0.043 0.000 1.300 151 Y CB 0.021 38.450 38.460 -0.051 0.000 1.052 151 Y HN -0.030 nan 8.280 nan 0.000 0.529 152 D N 0.450 120.922 120.400 0.120 0.000 2.485 152 D HA 0.074 4.715 4.640 0.000 0.000 0.221 152 D C 0.053 176.377 176.300 0.041 0.000 1.112 152 D CA -0.101 53.937 54.000 0.064 0.000 0.911 152 D CB 0.343 41.168 40.800 0.042 0.000 1.019 152 D HN 0.016 nan 8.370 nan 0.000 0.516 153 D N 2.257 122.680 120.400 0.038 0.000 2.392 153 D HA -0.083 4.557 4.640 0.000 0.000 0.228 153 D C 0.618 176.929 176.300 0.019 0.000 1.003 153 D CA 0.383 54.399 54.000 0.027 0.000 0.917 153 D CB 0.349 41.164 40.800 0.025 0.000 0.890 153 D HN 0.451 nan 8.370 nan 0.000 0.532 154 D N 0.166 120.576 120.400 0.017 0.000 2.333 154 D HA -0.034 4.606 4.640 0.000 0.000 0.208 154 D C 1.596 177.904 176.300 0.012 0.000 0.984 154 D CA 0.325 54.334 54.000 0.014 0.000 0.873 154 D CB 0.121 40.928 40.800 0.011 0.000 0.935 154 D HN 0.356 nan 8.370 nan 0.000 0.521 155 E N 0.796 121.002 120.200 0.011 0.000 2.274 155 E HA -0.031 4.320 4.350 0.000 0.000 0.194 155 E C -0.077 176.527 176.600 0.006 0.000 0.996 155 E CA 0.196 56.600 56.400 0.006 0.000 0.840 155 E CB 0.042 29.743 29.700 0.001 0.000 0.772 155 E HN 0.154 nan 8.360 nan 0.000 0.491 156 K N 0.281 120.686 120.400 0.008 0.000 4.838 156 K HA -0.217 4.104 4.320 0.000 0.000 0.300 156 K C -0.329 176.270 176.600 -0.003 0.000 0.861 156 K CA 0.678 56.970 56.287 0.009 0.000 0.929 156 K CB -1.521 30.990 32.500 0.018 0.000 1.772 156 K HN 0.126 nan 8.250 nan 0.000 0.422 157 K N 0.306 120.697 120.400 -0.015 0.000 2.156 157 K HA 0.572 4.892 4.320 0.000 0.000 0.250 157 K C 0.369 176.937 176.600 -0.053 0.000 0.955 157 K CA -0.222 56.046 56.287 -0.032 0.000 0.855 157 K CB 1.185 33.663 32.500 -0.036 0.000 1.101 157 K HN 0.458 nan 8.250 nan 0.000 0.434 158 V N -0.031 119.841 119.914 -0.071 0.000 2.615 158 V HA 0.352 4.472 4.120 0.000 0.000 0.308 158 V C 0.217 176.244 176.094 -0.113 0.000 1.257 158 V CA -0.047 62.188 62.300 -0.109 0.000 1.454 158 V CB -1.009 30.730 31.823 -0.141 0.000 1.537 158 V HN 0.864 nan 8.190 nan 0.000 0.566 159 T N -1.954 112.543 114.554 -0.095 0.000 2.950 159 T HA 0.692 5.043 4.350 0.000 0.000 0.288 159 T C 1.195 175.839 174.700 -0.093 0.000 1.035 159 T CA 0.086 62.129 62.100 -0.095 0.000 1.028 159 T CB 1.884 70.700 68.868 -0.086 0.000 1.109 159 T HN 0.345 nan 8.240 nan 0.000 0.514 160 G N -0.245 108.502 108.800 -0.089 0.000 2.539 160 G HA2 0.361 4.321 3.960 0.000 0.000 0.215 160 G HA3 0.361 4.321 3.960 0.000 0.000 0.215 160 G C 0.832 175.695 174.900 -0.062 0.000 1.141 160 G CA -0.061 44.995 45.100 -0.074 0.000 0.806 160 G HN 1.082 nan 8.290 nan 0.000 0.533 161 G N -0.608 108.146 108.800 -0.077 0.000 2.353 161 G HA2 0.396 4.356 3.960 0.000 0.000 0.239 161 G HA3 0.396 4.356 3.960 0.000 0.000 0.239 161 G C 0.501 175.361 174.900 -0.067 0.000 1.295 161 G CA -0.094 44.955 45.100 -0.086 0.000 0.884 161 G HN 0.331 nan 8.290 nan 0.000 0.537 162 R N 0.948 121.422 120.500 -0.044 0.000 3.262 162 R HA -0.000 4.340 4.340 0.000 0.000 0.076 162 R C 1.378 177.745 176.300 0.111 0.000 0.789 162 R CA 0.095 56.204 56.100 0.015 0.000 2.301 162 R CB -0.428 29.890 30.300 0.030 0.000 1.525 162 R HN 0.497 nan 8.270 nan 0.000 0.473 163 N N 0.115 118.894 118.700 0.132 0.000 2.424 163 N HA 0.125 4.865 4.740 0.000 0.000 0.178 163 N C 0.779 176.433 175.510 0.239 0.000 1.060 163 N CA 1.283 54.485 53.050 0.253 0.000 0.901 163 N CB 0.789 39.450 38.487 0.290 0.000 0.979 163 N HN 0.504 nan 8.380 nan 0.000 0.451 164 G N -0.851 107.953 108.800 0.007 0.000 2.143 164 G HA2 -0.344 3.616 3.960 0.000 0.000 0.248 164 G HA3 -0.344 3.616 3.960 0.000 0.000 0.248 164 G C 0.470 175.282 174.900 -0.147 0.000 0.991 164 G CA 0.507 45.509 45.100 -0.163 0.000 0.689 164 G HN 0.435 nan 8.290 nan 0.000 0.522 165 Y N -0.112 120.174 120.300 -0.023 0.000 2.353 165 Y HA 0.269 4.820 4.550 0.000 0.000 0.294 165 Y C 2.980 178.837 175.900 -0.071 0.000 1.135 165 Y CA 1.254 59.342 58.100 -0.021 0.000 1.176 165 Y CB -0.405 38.098 38.460 0.071 0.000 1.124 165 Y HN 0.280 nan 8.280 nan 0.000 0.537 166 G N 1.056 109.925 108.800 0.115 0.000 2.864 166 G HA2 -0.489 3.472 3.960 0.000 0.000 0.250 166 G HA3 -0.489 3.472 3.960 0.000 0.000 0.250 166 G C 1.848 176.726 174.900 -0.036 0.000 1.154 166 G CA 2.076 47.190 45.100 0.024 0.000 0.755 166 G HN 0.500 nan 8.290 nan 0.000 0.697 167 A N -0.301 122.458 122.820 -0.102 0.000 1.986 167 A HA -0.076 4.244 4.320 0.000 0.000 0.220 167 A C 2.362 179.818 177.584 -0.213 0.000 1.171 167 A CA 2.595 54.592 52.037 -0.067 0.000 0.640 167 A CB -0.365 18.519 19.000 -0.193 0.000 0.811 167 A HN 0.418 nan 8.150 nan 0.000 0.451 168 K N -0.239 120.020 120.400 -0.236 0.000 2.103 168 K HA 0.123 4.444 4.320 0.000 0.000 0.204 168 K C 1.711 178.159 176.600 -0.253 0.000 1.052 168 K CA 0.867 56.968 56.287 -0.310 0.000 0.945 168 K CB -0.417 31.947 32.500 -0.226 0.000 0.722 168 K HN 0.514 nan 8.250 nan 0.000 0.443 169 L N -0.150 121.030 121.223 -0.072 0.000 2.083 169 L HA -0.236 4.104 4.340 0.000 0.000 0.209 169 L C 2.500 179.424 176.870 0.090 0.000 1.083 169 L CA 0.945 55.829 54.840 0.074 0.000 0.752 169 L CB -0.512 41.660 42.059 0.188 0.000 0.899 169 L HN 0.335 nan 8.230 nan 0.000 0.433 170 C N 0.321 119.578 119.300 -0.071 0.000 2.446 170 C HA -0.141 4.320 4.460 0.000 0.000 0.277 170 C C 2.792 177.589 174.990 -0.322 0.000 1.275 170 C CA 1.270 60.214 59.018 -0.124 0.000 1.727 170 C CB -0.907 26.713 27.740 -0.200 0.000 2.010 170 C HN 0.606 nan 8.230 nan 0.000 0.486 171 N N 1.145 119.329 118.700 -0.860 0.000 2.120 171 N HA -0.079 4.661 4.740 0.000 0.000 0.188 171 N C 1.511 176.737 175.510 -0.473 0.000 1.024 171 N CA 1.710 54.058 53.050 -1.170 0.000 0.852 171 N CB -0.459 37.129 38.487 -1.499 0.000 1.003 171 N HN 0.417 nan 8.380 nan 0.000 0.424 172 I N -0.238 120.078 120.570 -0.424 0.000 2.614 172 I HA -0.154 4.017 4.170 0.000 0.000 0.258 172 I C 0.479 176.216 176.117 -0.633 0.000 1.189 172 I CA 0.815 61.821 61.300 -0.492 0.000 1.462 172 I CB -1.053 36.589 38.000 -0.596 0.000 1.092 172 I HN 0.011 nan 8.210 nan 0.000 0.442 173 F N 0.246 120.160 119.950 -0.061 0.000 2.772 173 F HA 0.265 4.792 4.527 0.000 0.000 0.302 173 F C 0.815 176.681 175.800 0.111 0.000 1.136 173 F CA -0.120 57.879 58.000 -0.002 0.000 1.322 173 F CB 0.056 39.103 39.000 0.078 0.000 0.967 173 F HN -0.229 nan 8.300 nan 0.000 0.513 174 S N -0.951 114.868 115.700 0.199 0.000 2.566 174 S HA 0.323 4.793 4.470 0.000 0.000 0.298 174 S C 1.099 175.829 174.600 0.216 0.000 1.083 174 S CA -0.379 58.011 58.200 0.317 0.000 0.978 174 S CB 1.695 65.183 63.200 0.479 0.000 1.073 174 S HN 0.331 nan 8.310 nan 0.000 0.491 175 T N -0.814 113.874 114.554 0.223 0.000 3.014 175 T HA 0.215 4.565 4.350 0.000 0.000 0.263 175 T C 0.432 175.245 174.700 0.188 0.000 1.078 175 T CA 0.546 62.742 62.100 0.160 0.000 1.135 175 T CB -0.070 68.876 68.868 0.130 0.000 0.895 175 T HN 0.445 nan 8.240 nan 0.000 0.480 176 K N -0.242 120.311 120.400 0.254 0.000 2.513 176 K HA 0.537 4.857 4.320 0.000 0.000 0.251 176 K C -2.391 174.461 176.600 0.419 0.000 0.939 176 K CA -1.022 55.429 56.287 0.274 0.000 0.793 176 K CB 1.848 34.455 32.500 0.178 0.000 1.241 176 K HN 0.145 nan 8.250 nan 0.000 0.431 177 F N 2.621 122.735 119.950 0.275 0.000 2.539 177 F HA 0.417 4.944 4.527 0.000 0.000 0.328 177 F C -1.164 174.840 175.800 0.339 0.000 1.148 177 F CA -0.166 58.023 58.000 0.314 0.000 0.940 177 F CB 2.048 41.210 39.000 0.271 0.000 1.194 177 F HN 0.362 nan 8.300 nan 0.000 0.438 178 T N 5.432 119.930 114.554 -0.094 0.000 2.829 178 T HA 0.655 5.005 4.350 0.000 0.000 0.280 178 T C -1.094 173.480 174.700 -0.210 0.000 0.999 178 T CA -0.643 61.439 62.100 -0.030 0.000 0.983 178 T CB 1.816 70.671 68.868 -0.022 0.000 0.968 178 T HN 0.288 nan 8.240 nan 0.000 0.446 179 V N 2.806 122.698 119.914 -0.037 0.000 2.444 179 V HA 0.543 4.663 4.120 0.000 0.000 0.294 179 V C -0.193 175.882 176.094 -0.032 0.000 1.022 179 V CA -0.768 61.432 62.300 -0.167 0.000 0.850 179 V CB 1.521 33.232 31.823 -0.188 0.000 0.992 179 V HN 0.925 nan 8.190 nan 0.000 0.426 180 E N 2.783 122.931 120.200 -0.087 0.000 2.216 180 E HA 0.620 4.970 4.350 0.000 0.000 0.260 180 E C -1.109 175.377 176.600 -0.190 0.000 0.880 180 E CA -0.280 56.082 56.400 -0.063 0.000 0.765 180 E CB 1.960 31.660 29.700 0.001 0.000 1.174 180 E HN 0.702 nan 8.360 nan 0.000 0.417 181 T N 2.184 116.605 114.554 -0.223 0.000 2.909 181 T HA 0.780 5.130 4.350 0.000 0.000 0.299 181 T C -1.720 172.657 174.700 -0.537 0.000 1.073 181 T CA -0.354 61.504 62.100 -0.404 0.000 0.999 181 T CB 1.414 70.155 68.868 -0.212 0.000 1.098 181 T HN 0.488 nan 8.240 nan 0.000 0.477 182 A N 2.519 124.870 122.820 -0.782 0.000 2.359 182 A HA 0.742 5.062 4.320 0.000 0.000 0.303 182 A C -0.488 176.827 177.584 -0.447 0.000 1.066 182 A CA -0.659 50.850 52.037 -0.879 0.000 0.730 182 A CB 1.738 19.680 19.000 -1.763 0.000 1.211 182 A HN 0.730 nan 8.150 nan 0.000 0.439 183 S N 1.037 116.652 115.700 -0.142 0.000 2.552 183 S HA 0.560 5.030 4.470 0.000 0.000 0.314 183 S C 1.445 176.246 174.600 0.334 0.000 1.099 183 S CA 0.301 58.570 58.200 0.114 0.000 1.070 183 S CB 1.110 64.391 63.200 0.135 0.000 0.998 183 S HN 1.381 nan 8.310 nan 0.000 0.474 184 R N 3.434 124.149 120.500 0.358 0.000 2.081 184 R HA -0.049 4.291 4.340 0.000 0.000 0.235 184 R C 1.805 178.219 176.300 0.189 0.000 1.131 184 R CA 2.368 58.642 56.100 0.290 0.000 0.960 184 R CB -1.766 28.638 30.300 0.172 0.000 0.856 184 R HN 0.894 nan 8.270 nan 0.000 0.436 185 E N -0.717 119.580 120.200 0.162 0.000 2.055 185 E HA -0.231 4.119 4.350 0.000 0.000 0.209 185 E C 1.486 178.086 176.600 -0.001 0.000 1.036 185 E CA 2.070 58.507 56.400 0.061 0.000 0.849 185 E CB -0.246 29.503 29.700 0.081 0.000 0.767 185 E HN 0.760 nan 8.360 nan 0.000 0.461 186 Y N -0.277 120.072 120.300 0.081 0.000 2.502 186 Y HA 0.123 4.673 4.550 0.000 0.000 0.295 186 Y C 0.944 176.912 175.900 0.114 0.000 1.193 186 Y CA 0.867 59.019 58.100 0.086 0.000 1.295 186 Y CB -0.360 38.152 38.460 0.088 0.000 1.059 186 Y HN 0.085 nan 8.280 nan 0.000 0.514 187 K N 1.064 121.614 120.400 0.249 0.000 3.777 187 K HA -0.249 4.071 4.320 0.000 0.000 0.276 187 K C -0.283 176.478 176.600 0.268 0.000 0.877 187 K CA 1.464 57.893 56.287 0.237 0.000 0.724 187 K CB -2.558 30.018 32.500 0.126 0.000 1.589 187 K HN 0.628 nan 8.250 nan 0.000 0.444 188 K N -0.751 119.835 120.400 0.311 0.000 2.556 188 K HA 0.707 5.027 4.320 0.000 0.000 0.274 188 K C -0.873 175.795 176.600 0.114 0.000 0.966 188 K CA -1.093 55.330 56.287 0.228 0.000 0.865 188 K CB 1.633 34.248 32.500 0.191 0.000 1.444 188 K HN 0.329 nan 8.250 nan 0.000 0.433 189 M N 3.320 122.949 119.600 0.049 0.000 2.181 189 M HA 0.390 4.871 4.480 0.000 0.000 0.323 189 M C -1.871 174.397 176.300 -0.053 0.000 1.004 189 M CA -0.738 54.495 55.300 -0.112 0.000 0.941 189 M CB 0.711 33.267 32.600 -0.074 0.000 1.579 189 M HN 0.672 nan 8.290 nan 0.000 0.427 190 F N 5.424 125.245 119.950 -0.215 0.000 2.443 190 F HA 0.646 5.173 4.527 0.000 0.000 0.335 190 F C -0.849 174.848 175.800 -0.172 0.000 1.104 190 F CA -0.264 57.622 58.000 -0.190 0.000 1.013 190 F CB 0.886 39.787 39.000 -0.165 0.000 1.136 190 F HN 0.654 nan 8.300 nan 0.000 0.470 191 K N 5.588 125.469 120.400 -0.865 0.000 2.565 191 K HA 0.371 4.691 4.320 0.000 0.000 0.251 191 K C -1.952 174.191 176.600 -0.762 0.000 0.956 191 K CA -0.561 55.389 56.287 -0.562 0.000 0.809 191 K CB 1.622 33.951 32.500 -0.286 0.000 1.267 191 K HN 0.849 nan 8.250 nan 0.000 0.438 192 Q N 1.892 121.403 119.800 -0.481 0.000 2.435 192 Q HA 0.450 4.791 4.340 0.000 0.000 0.282 192 Q C -1.708 174.138 176.000 -0.258 0.000 1.020 192 Q CA -0.656 54.873 55.803 -0.458 0.000 0.820 192 Q CB 2.686 31.089 28.738 -0.559 0.000 1.436 192 Q HN 0.581 nan 8.270 nan 0.000 0.395 193 T N 2.041 116.383 114.554 -0.353 0.000 2.861 193 T HA 0.524 4.874 4.350 0.000 0.000 0.287 193 T C -1.414 173.169 174.700 -0.196 0.000 1.003 193 T CA -0.458 61.576 62.100 -0.110 0.000 0.977 193 T CB 0.634 69.473 68.868 -0.049 0.000 0.996 193 T HN 0.336 nan 8.240 nan 0.000 0.448 194 W N 2.796 124.191 121.300 0.158 0.000 2.578 194 W HA 0.700 5.360 4.660 0.000 0.000 0.346 194 W C -0.532 176.063 176.519 0.126 0.000 1.075 194 W CA -0.789 56.640 57.345 0.141 0.000 1.233 194 W CB 1.807 31.370 29.460 0.171 0.000 1.358 194 W HN 0.461 nan 8.180 nan 0.000 0.574 195 M N 1.226 120.988 119.600 0.270 0.000 2.569 195 M HA 0.190 4.670 4.480 0.000 0.000 0.279 195 M C -0.739 175.638 176.300 0.128 0.000 1.253 195 M CA -0.500 54.905 55.300 0.175 0.000 0.867 195 M CB 1.600 34.260 32.600 0.101 0.000 1.727 195 M HN 0.287 nan 8.290 nan 0.000 0.467 196 D N 1.511 121.967 120.400 0.094 0.000 2.746 196 D HA -0.183 4.457 4.640 0.000 0.000 0.241 196 D C -0.876 175.433 176.300 0.016 0.000 1.140 196 D CA 1.073 55.102 54.000 0.049 0.000 0.707 196 D CB -1.523 39.299 40.800 0.037 0.000 1.034 196 D HN 1.039 nan 8.370 nan 0.000 0.423 197 N N -0.640 118.059 118.700 -0.003 0.000 2.738 197 N HA -0.284 4.456 4.740 0.000 0.000 0.249 197 N C 0.970 176.421 175.510 -0.099 0.000 1.047 197 N CA 0.903 53.890 53.050 -0.105 0.000 0.707 197 N CB -1.027 37.352 38.487 -0.180 0.000 0.937 197 N HN 0.646 nan 8.380 nan 0.000 0.545 198 M N -2.435 117.167 119.600 0.003 0.000 2.818 198 M HA -0.227 4.253 4.480 0.000 0.000 0.194 198 M C 0.858 177.215 176.300 0.096 0.000 0.586 198 M CA 1.381 56.717 55.300 0.061 0.000 0.664 198 M CB -1.189 31.314 32.600 -0.162 0.000 2.418 198 M HN 0.539 nan 8.290 nan 0.000 0.517 199 G N 0.198 109.041 108.800 0.072 0.000 2.880 199 G HA2 0.483 4.444 3.960 0.000 0.000 0.209 199 G HA3 0.483 4.444 3.960 0.000 0.000 0.209 199 G C 0.282 175.227 174.900 0.075 0.000 1.157 199 G CA 0.812 45.942 45.100 0.050 0.000 0.779 199 G HN 0.845 nan 8.290 nan 0.000 0.539 200 R N -1.211 119.359 120.500 0.117 0.000 2.644 200 R HA 0.810 5.150 4.340 0.000 0.000 0.257 200 R C -1.180 175.150 176.300 0.049 0.000 1.082 200 R CA 0.001 56.144 56.100 0.071 0.000 0.927 200 R CB 0.381 30.701 30.300 0.033 0.000 1.258 200 R HN 1.028 nan 8.270 nan 0.000 0.459 201 A N 0.676 123.444 122.820 -0.086 0.000 2.384 201 A HA 0.969 5.289 4.320 0.000 0.000 0.312 201 A C 0.699 178.108 177.584 -0.291 0.000 1.113 201 A CA -0.289 51.525 52.037 -0.371 0.000 0.779 201 A CB 1.635 20.149 19.000 -0.810 0.000 1.307 201 A HN 1.946 nan 8.150 nan 0.000 0.436 202 G N -0.878 107.709 108.800 -0.356 0.000 2.563 202 G HA2 0.539 4.499 3.960 0.000 0.000 0.283 202 G HA3 0.539 4.499 3.960 0.000 0.000 0.283 202 G C 0.144 174.889 174.900 -0.259 0.000 1.309 202 G CA 0.341 45.294 45.100 -0.245 0.000 1.022 202 G HN 1.246 nan 8.290 nan 0.000 0.501 203 E N -0.147 119.935 120.200 -0.197 0.000 2.257 203 E HA 0.414 4.764 4.350 0.000 0.000 0.278 203 E C 0.575 177.031 176.600 -0.240 0.000 1.049 203 E CA -0.609 55.684 56.400 -0.178 0.000 0.876 203 E CB 0.480 30.104 29.700 -0.127 0.000 1.035 203 E HN 0.617 nan 8.360 nan 0.000 0.419 204 M N 2.382 121.831 119.600 -0.252 0.000 2.261 204 M HA 0.338 4.818 4.480 0.000 0.000 0.350 204 M C 0.233 176.316 176.300 -0.362 0.000 1.343 204 M CA 0.928 56.008 55.300 -0.366 0.000 1.003 204 M CB 0.054 32.507 32.600 -0.245 0.000 1.848 204 M HN 0.642 nan 8.290 nan 0.000 0.456 205 E N 7.013 126.926 120.200 -0.479 0.000 2.145 205 E HA 0.595 4.945 4.350 0.000 0.000 0.262 205 E C -1.764 174.618 176.600 -0.363 0.000 0.883 205 E CA -0.604 55.589 56.400 -0.344 0.000 0.748 205 E CB 1.106 30.644 29.700 -0.271 0.000 1.140 205 E HN 0.837 nan 8.360 nan 0.000 0.417 206 L N 1.851 122.925 121.223 -0.249 0.000 2.334 206 L HA 0.699 5.039 4.340 0.000 0.000 0.276 206 L C 0.089 176.914 176.870 -0.075 0.000 1.014 206 L CA -0.948 53.787 54.840 -0.175 0.000 0.815 206 L CB 2.089 44.039 42.059 -0.181 0.000 1.268 206 L HN 0.478 nan 8.230 nan 0.000 0.428 207 K N 2.453 122.841 120.400 -0.019 0.000 2.508 207 K HA 0.509 4.830 4.320 0.000 0.000 0.260 207 K C -2.697 173.963 176.600 0.100 0.000 0.949 207 K CA -1.863 54.445 56.287 0.035 0.000 0.834 207 K CB 2.481 35.007 32.500 0.043 0.000 1.365 207 K HN 0.188 nan 8.250 nan 0.000 0.437 208 P HA 0.092 nan 4.420 nan 0.000 0.269 208 P C -1.321 176.117 177.300 0.231 0.000 1.209 208 P CA -0.002 63.182 63.100 0.140 0.000 0.776 208 P CB 0.342 32.094 31.700 0.088 0.000 0.876 209 F N 0.649 120.634 119.950 0.058 0.000 2.613 209 F HA 0.644 5.171 4.527 0.000 0.000 0.310 209 F C -0.846 174.993 175.800 0.065 0.000 1.085 209 F CA -0.027 58.013 58.000 0.068 0.000 0.945 209 F CB 1.327 40.373 39.000 0.076 0.000 1.298 209 F HN 0.382 nan 8.300 nan 0.000 0.455 210 N N 2.046 120.142 118.700 -1.007 0.000 2.875 210 N HA 0.600 5.341 4.740 0.000 0.000 0.253 210 N C -0.817 174.162 175.510 -0.886 0.000 1.296 210 N CA -0.255 52.382 53.050 -0.688 0.000 0.816 210 N CB 0.870 39.187 38.487 -0.284 0.000 1.504 210 N HN 1.463 nan 8.380 nan 0.000 0.582 211 G N -1.233 107.051 108.800 -0.860 0.000 2.428 211 G HA2 0.751 4.711 3.960 0.000 0.000 0.305 211 G HA3 0.751 4.711 3.960 0.000 0.000 0.305 211 G C -0.649 174.308 174.900 0.094 0.000 1.260 211 G CA 0.494 45.388 45.100 -0.344 0.000 0.853 211 G HN 1.190 nan 8.290 nan 0.000 0.480 212 E N -0.769 119.580 120.200 0.249 0.000 2.338 212 E HA 0.519 4.869 4.350 0.000 0.000 0.272 212 E C 0.330 177.223 176.600 0.488 0.000 1.029 212 E CA 0.442 57.018 56.400 0.293 0.000 0.872 212 E CB -0.254 29.584 29.700 0.230 0.000 1.015 212 E HN 1.372 nan 8.360 nan 0.000 0.417 213 D N 0.440 121.037 120.400 0.328 0.000 2.345 213 D HA 0.574 5.214 4.640 0.000 0.000 0.247 213 D C -0.130 176.249 176.300 0.131 0.000 1.108 213 D CA 0.617 54.742 54.000 0.209 0.000 0.894 213 D CB 0.112 40.964 40.800 0.086 0.000 1.203 213 D HN 0.992 nan 8.370 nan 0.000 0.430 214 Y N -2.575 117.626 120.300 -0.165 0.000 2.670 214 Y HA 0.740 5.290 4.550 0.000 0.000 0.334 214 Y C -0.653 175.036 175.900 -0.352 0.000 1.185 214 Y CA -1.089 56.785 58.100 -0.375 0.000 1.053 214 Y CB 1.240 39.541 38.460 -0.266 0.000 1.298 214 Y HN 0.386 nan 8.280 nan 0.000 0.459 215 T N 1.790 116.077 114.554 -0.445 0.000 3.032 215 T HA 0.447 4.797 4.350 0.000 0.000 0.312 215 T C -1.984 172.608 174.700 -0.181 0.000 1.078 215 T CA -0.501 61.404 62.100 -0.325 0.000 1.028 215 T CB 1.252 69.980 68.868 -0.234 0.000 1.091 215 T HN 0.946 nan 8.240 nan 0.000 0.457 216 C N 3.573 122.859 119.300 -0.024 0.000 2.432 216 C HA 0.843 5.303 4.460 0.000 0.000 0.334 216 C C 0.028 175.012 174.990 -0.011 0.000 1.155 216 C CA -0.436 58.650 59.018 0.113 0.000 1.335 216 C CB -1.298 26.657 27.740 0.360 0.000 1.964 216 C HN 1.024 nan 8.230 nan 0.000 0.444 217 I N 4.435 124.991 120.570 -0.023 0.000 2.312 217 I HA 0.749 4.919 4.170 0.000 0.000 0.290 217 I C 0.484 176.602 176.117 0.002 0.000 1.008 217 I CA 0.082 61.298 61.300 -0.140 0.000 1.226 217 I CB 0.932 38.858 38.000 -0.124 0.000 1.371 217 I HN 0.794 nan 8.210 nan 0.000 0.468 218 T N 7.322 121.828 114.554 -0.079 0.000 2.791 218 T HA 0.755 5.105 4.350 0.000 0.000 0.288 218 T C -0.688 174.040 174.700 0.047 0.000 0.999 218 T CA -0.086 62.014 62.100 -0.001 0.000 0.952 218 T CB 0.267 69.126 68.868 -0.015 0.000 0.938 218 T HN 0.929 nan 8.240 nan 0.000 0.444 219 F N 0.556 120.499 119.950 -0.012 0.000 2.588 219 F HA 0.681 5.208 4.527 0.000 0.000 0.310 219 F C -0.635 175.263 175.800 0.164 0.000 1.082 219 F CA -1.304 56.763 58.000 0.110 0.000 0.929 219 F CB 1.606 40.773 39.000 0.279 0.000 1.254 219 F HN 0.223 nan 8.300 nan 0.000 0.455 220 Q N 3.403 123.368 119.800 0.275 0.000 2.431 220 Q HA 0.375 4.715 4.340 0.000 0.000 0.249 220 Q C -2.632 173.574 176.000 0.344 0.000 1.025 220 Q CA -2.117 53.793 55.803 0.179 0.000 0.835 220 Q CB 1.634 30.458 28.738 0.143 0.000 1.207 220 Q HN 0.342 nan 8.270 nan 0.000 0.490 221 P HA -0.115 nan 4.420 nan 0.000 0.264 221 P C -0.532 176.983 177.300 0.359 0.000 1.193 221 P CA 0.002 63.404 63.100 0.504 0.000 0.763 221 P CB 0.493 32.492 31.700 0.500 0.000 0.810 222 D N 3.563 124.154 120.400 0.319 0.000 2.498 222 D HA 0.022 4.663 4.640 0.000 0.000 0.229 222 D C 1.095 177.482 176.300 0.145 0.000 1.188 222 D CA 0.203 54.304 54.000 0.168 0.000 1.028 222 D CB -0.334 40.515 40.800 0.081 0.000 1.087 222 D HN 0.286 nan 8.370 nan 0.000 0.510 223 L N 1.732 123.086 121.223 0.219 0.000 2.353 223 L HA -0.160 4.181 4.340 0.000 0.000 0.220 223 L C 2.179 179.141 176.870 0.154 0.000 1.133 223 L CA 0.477 55.476 54.840 0.265 0.000 0.798 223 L CB -0.171 42.014 42.059 0.211 0.000 0.922 223 L HN 0.250 nan 8.230 nan 0.000 0.445 224 S N -0.476 115.267 115.700 0.072 0.000 2.368 224 S HA -0.108 4.362 4.470 0.000 0.000 0.224 224 S C 1.898 176.488 174.600 -0.017 0.000 1.029 224 S CA 0.856 59.078 58.200 0.035 0.000 0.988 224 S CB -0.052 63.162 63.200 0.023 0.000 0.838 224 S HN 0.319 nan 8.310 nan 0.000 0.462 225 K N 0.706 121.031 120.400 -0.125 0.000 2.280 225 K HA 0.021 4.341 4.320 0.000 0.000 0.202 225 K C 0.670 177.075 176.600 -0.324 0.000 1.047 225 K CA 0.935 57.064 56.287 -0.263 0.000 0.942 225 K CB -0.310 31.960 32.500 -0.383 0.000 0.739 225 K HN 0.431 nan 8.250 nan 0.000 0.457 226 F N 0.810 120.807 119.950 0.078 0.000 2.653 226 F HA 0.233 4.760 4.527 0.000 0.000 0.304 226 F C 0.211 176.031 175.800 0.033 0.000 1.092 226 F CA -0.619 57.405 58.000 0.040 0.000 1.279 226 F CB -0.007 39.023 39.000 0.049 0.000 1.044 226 F HN -0.165 nan 8.300 nan 0.000 0.564 227 K N 0.912 121.407 120.400 0.159 0.000 3.148 227 K HA -0.218 4.102 4.320 0.000 0.000 0.267 227 K C -0.382 176.286 176.600 0.114 0.000 0.996 227 K CA 0.604 56.955 56.287 0.106 0.000 0.737 227 K CB -1.571 30.974 32.500 0.075 0.000 1.308 227 K HN 0.384 nan 8.250 nan 0.000 0.470 228 M N -0.471 119.214 119.600 0.142 0.000 2.535 228 M HA 0.129 4.609 4.480 0.000 0.000 0.314 228 M C 1.541 177.901 176.300 0.100 0.000 1.153 228 M CA -0.040 55.333 55.300 0.121 0.000 0.924 228 M CB 1.798 34.489 32.600 0.152 0.000 1.710 228 M HN 0.220 nan 8.290 nan 0.000 0.451 229 Q N 1.222 121.067 119.800 0.074 0.000 2.123 229 Q HA 0.151 4.491 4.340 0.000 0.000 0.196 229 Q C 0.863 176.901 176.000 0.064 0.000 0.958 229 Q CA 1.581 57.420 55.803 0.061 0.000 0.841 229 Q CB 0.128 28.893 28.738 0.045 0.000 0.915 229 Q HN 0.881 nan 8.270 nan 0.000 0.455 230 S N -2.648 113.091 115.700 0.064 0.000 2.672 230 S HA 0.569 5.039 4.470 0.000 0.000 0.271 230 S C -1.145 173.488 174.600 0.056 0.000 1.171 230 S CA -0.666 57.569 58.200 0.058 0.000 0.817 230 S CB 0.410 63.634 63.200 0.040 0.000 1.150 230 S HN 0.399 nan 8.310 nan 0.000 0.478 231 L N 3.396 124.644 121.223 0.042 0.000 2.451 231 L HA 0.274 4.614 4.340 0.000 0.000 0.272 231 L C 0.208 177.089 176.870 0.019 0.000 1.258 231 L CA 0.295 55.151 54.840 0.026 0.000 1.132 231 L CB -1.454 40.605 42.059 -0.000 0.000 1.361 231 L HN 0.757 nan 8.230 nan 0.000 0.438 232 D N 0.977 121.394 120.400 0.029 0.000 2.346 232 D HA 0.169 4.809 4.640 0.000 0.000 0.249 232 D C 1.420 177.730 176.300 0.017 0.000 1.308 232 D CA 0.481 54.495 54.000 0.024 0.000 0.987 232 D CB 0.526 41.345 40.800 0.031 0.000 1.114 232 D HN 0.145 nan 8.370 nan 0.000 0.529 233 K N 0.039 120.448 120.400 0.015 0.000 2.001 233 K HA -0.211 4.109 4.320 0.000 0.000 0.214 233 K C 1.756 178.361 176.600 0.009 0.000 1.050 233 K CA 2.401 58.694 56.287 0.010 0.000 0.934 233 K CB -1.556 30.947 32.500 0.005 0.000 0.718 233 K HN 0.600 nan 8.250 nan 0.000 0.443 234 D N 0.127 120.534 120.400 0.012 0.000 2.103 234 D HA -0.143 4.497 4.640 0.000 0.000 0.190 234 D C 1.863 178.159 176.300 -0.006 0.000 0.997 234 D CA 1.599 55.602 54.000 0.005 0.000 0.833 234 D CB -0.446 40.376 40.800 0.037 0.000 0.961 234 D HN 0.376 nan 8.370 nan 0.000 0.447 235 I N 0.332 120.920 120.570 0.030 0.000 2.226 235 I HA -0.214 3.956 4.170 0.000 0.000 0.245 235 I C 2.075 178.178 176.117 -0.024 0.000 1.100 235 I CA 0.995 62.310 61.300 0.026 0.000 1.374 235 I CB -0.117 37.919 38.000 0.059 0.000 1.057 235 I HN -0.141 nan 8.210 nan 0.000 0.413 236 V N 1.053 120.953 119.914 -0.025 0.000 2.427 236 V HA -0.240 3.880 4.120 0.000 0.000 0.248 236 V C 2.715 178.810 176.094 0.003 0.000 1.051 236 V CA 1.625 63.901 62.300 -0.040 0.000 1.048 236 V CB -1.455 30.357 31.823 -0.018 0.000 0.666 236 V HN 0.568 nan 8.190 nan 0.000 0.456 237 A N -0.242 122.591 122.820 0.022 0.000 1.902 237 A HA -0.125 4.195 4.320 0.000 0.000 0.217 237 A C 2.185 179.821 177.584 0.087 0.000 1.181 237 A CA 1.421 53.495 52.037 0.061 0.000 0.623 237 A CB -0.441 18.573 19.000 0.025 0.000 0.818 237 A HN 0.374 nan 8.150 nan 0.000 0.443 238 L N -0.682 120.561 121.223 0.035 0.000 1.994 238 L HA -0.181 4.160 4.340 0.000 0.000 0.208 238 L C 2.757 179.759 176.870 0.219 0.000 1.071 238 L CA 2.170 57.062 54.840 0.087 0.000 0.745 238 L CB -1.358 40.693 42.059 -0.014 0.000 0.892 238 L HN 0.476 nan 8.230 nan 0.000 0.431 239 M N -1.330 118.330 119.600 0.100 0.000 2.065 239 M HA -0.216 4.264 4.480 0.000 0.000 0.259 239 M C 2.276 178.702 176.300 0.209 0.000 1.069 239 M CA 1.404 56.723 55.300 0.033 0.000 1.110 239 M CB -0.642 31.581 32.600 -0.629 0.000 1.328 239 M HN 0.032 nan 8.290 nan 0.000 0.405 240 V N 0.290 120.290 119.914 0.144 0.000 2.324 240 V HA -0.306 3.815 4.120 0.000 0.000 0.250 240 V C 2.481 178.767 176.094 0.321 0.000 1.060 240 V CA 1.964 64.388 62.300 0.206 0.000 1.042 240 V CB -0.877 31.049 31.823 0.170 0.000 0.650 240 V HN 0.479 nan 8.190 nan 0.000 0.450 241 R N -0.449 120.244 120.500 0.321 0.000 2.152 241 R HA -0.138 4.202 4.340 0.000 0.000 0.232 241 R C 2.461 179.040 176.300 0.465 0.000 1.117 241 R CA 1.024 57.359 56.100 0.391 0.000 0.981 241 R CB -0.113 30.413 30.300 0.378 0.000 0.870 241 R HN 0.336 nan 8.270 nan 0.000 0.451 242 R N 0.045 120.803 120.500 0.431 0.000 2.092 242 R HA -0.006 4.334 4.340 0.000 0.000 0.231 242 R C 2.059 178.529 176.300 0.283 0.000 1.119 242 R CA 1.247 57.586 56.100 0.397 0.000 0.970 242 R CB -0.626 29.936 30.300 0.436 0.000 0.864 242 R HN 0.257 nan 8.270 nan 0.000 0.440 243 A N -0.146 122.848 122.820 0.291 0.000 1.933 243 A HA -0.175 4.145 4.320 0.000 0.000 0.218 243 A C 1.910 179.522 177.584 0.045 0.000 1.175 243 A CA 1.141 53.262 52.037 0.141 0.000 0.628 243 A CB -0.634 18.433 19.000 0.111 0.000 0.814 243 A HN 0.287 nan 8.150 nan 0.000 0.444 244 Y N 0.565 120.917 120.300 0.086 0.000 2.242 244 Y HA -0.168 4.383 4.550 0.000 0.000 0.291 244 Y C 2.215 178.167 175.900 0.087 0.000 1.137 244 Y CA 1.495 59.675 58.100 0.133 0.000 1.181 244 Y CB -0.280 38.321 38.460 0.234 0.000 0.989 244 Y HN 0.325 nan 8.280 nan 0.000 0.527 245 D N -0.115 120.410 120.400 0.208 0.000 2.092 245 D HA -0.188 4.452 4.640 0.000 0.000 0.193 245 D C 2.225 178.221 176.300 -0.507 0.000 0.994 245 D CA 1.258 55.100 54.000 -0.263 0.000 0.828 245 D CB -0.354 40.480 40.800 0.057 0.000 0.963 245 D HN 0.121 nan 8.370 nan 0.000 0.450 246 I N 1.341 121.769 120.570 -0.236 0.000 2.118 246 I HA -0.260 3.910 4.170 0.000 0.000 0.241 246 I C 2.461 178.444 176.117 -0.224 0.000 1.070 246 I CA 1.083 62.246 61.300 -0.228 0.000 1.327 246 I CB -1.410 36.523 38.000 -0.111 0.000 1.034 246 I HN -0.078 nan 8.210 nan 0.000 0.405 247 A N 0.427 123.149 122.820 -0.163 0.000 2.032 247 A HA -0.152 4.168 4.320 0.000 0.000 0.221 247 A C 2.390 179.901 177.584 -0.120 0.000 1.165 247 A CA 2.069 54.030 52.037 -0.127 0.000 0.645 247 A CB -1.186 17.726 19.000 -0.146 0.000 0.807 247 A HN 0.510 nan 8.150 nan 0.000 0.453 248 G N -1.265 107.389 108.800 -0.243 0.000 2.719 248 G HA2 0.108 4.068 3.960 0.000 0.000 0.211 248 G HA3 0.108 4.068 3.960 0.000 0.000 0.211 248 G C 1.687 176.449 174.900 -0.231 0.000 1.140 248 G CA 1.192 46.160 45.100 -0.221 0.000 0.790 248 G HN 0.807 nan 8.290 nan 0.000 0.529 249 S N 0.216 115.637 115.700 -0.465 0.000 2.486 249 S HA 0.079 4.549 4.470 0.000 0.000 0.220 249 S C 1.365 175.785 174.600 -0.300 0.000 1.011 249 S CA 0.813 58.728 58.200 -0.476 0.000 0.921 249 S CB -0.306 62.454 63.200 -0.733 0.000 0.785 249 S HN 0.409 nan 8.310 nan 0.000 0.517 250 T N -0.279 114.141 114.554 -0.222 0.000 2.902 250 T HA 0.695 5.045 4.350 0.000 0.000 0.280 250 T C -0.436 174.208 174.700 -0.093 0.000 0.992 250 T CA -0.336 61.675 62.100 -0.148 0.000 1.015 250 T CB 1.272 70.070 68.868 -0.117 0.000 1.044 250 T HN 0.532 nan 8.240 nan 0.000 0.520 251 K N -0.889 119.472 120.400 -0.065 0.000 2.221 251 K HA 0.655 4.975 4.320 0.000 0.000 0.258 251 K C 0.501 177.095 176.600 -0.009 0.000 0.944 251 K CA -0.124 56.146 56.287 -0.028 0.000 0.823 251 K CB -0.174 32.313 32.500 -0.023 0.000 1.113 251 K HN 1.820 nan 8.250 nan 0.000 0.431 252 D N -1.359 119.046 120.400 0.008 0.000 2.701 252 D HA 0.250 4.890 4.640 0.000 0.000 0.235 252 D C 0.194 176.508 176.300 0.024 0.000 1.155 252 D CA 1.639 55.651 54.000 0.020 0.000 0.649 252 D CB -2.426 38.387 40.800 0.022 0.000 1.050 252 D HN 2.104 nan 8.370 nan 0.000 0.425 253 V N -2.683 117.243 119.914 0.019 0.000 2.577 253 V HA 0.966 5.087 4.120 0.000 0.000 0.303 253 V C 0.230 176.352 176.094 0.047 0.000 1.042 253 V CA -0.189 62.131 62.300 0.033 0.000 0.872 253 V CB 1.660 33.487 31.823 0.006 0.000 0.998 253 V HN 1.284 nan 8.190 nan 0.000 0.423 254 K N 3.819 124.280 120.400 0.103 0.000 2.211 254 K HA 0.793 5.114 4.320 0.000 0.000 0.275 254 K C -0.727 175.984 176.600 0.185 0.000 1.024 254 K CA -0.358 56.007 56.287 0.130 0.000 0.887 254 K CB 1.500 34.142 32.500 0.236 0.000 1.084 254 K HN 1.365 nan 8.250 nan 0.000 0.463 255 V N 3.659 123.598 119.914 0.042 0.000 2.370 255 V HA 0.577 4.697 4.120 0.000 0.000 0.283 255 V C -0.865 175.197 176.094 -0.055 0.000 1.023 255 V CA -0.777 61.549 62.300 0.043 0.000 0.857 255 V CB 0.288 32.063 31.823 -0.081 0.000 0.985 255 V HN 0.749 nan 8.190 nan 0.000 0.443 256 F N 5.017 124.949 119.950 -0.031 0.000 2.458 256 F HA 0.744 5.272 4.527 0.001 0.000 0.330 256 F C -0.195 175.585 175.800 -0.033 0.000 1.082 256 F CA -0.980 56.994 58.000 -0.044 0.000 0.995 256 F CB 1.881 40.856 39.000 -0.042 0.000 1.170 256 F HN 0.320 nan 8.300 nan 0.000 0.478 257 L N 4.350 125.621 121.223 0.080 0.000 2.441 257 L HA 0.466 4.806 4.340 0.000 0.000 0.270 257 L C -0.132 176.777 176.870 0.065 0.000 0.973 257 L CA -0.400 54.477 54.840 0.060 0.000 0.842 257 L CB 0.926 42.985 42.059 0.000 0.000 1.239 257 L HN 0.643 nan 8.230 nan 0.000 0.406 258 N N 4.026 122.767 118.700 0.068 0.000 2.713 258 N HA -0.226 4.514 4.740 0.000 0.000 0.251 258 N C 0.927 176.468 175.510 0.052 0.000 1.117 258 N CA 1.566 54.643 53.050 0.046 0.000 0.770 258 N CB -1.089 37.420 38.487 0.036 0.000 1.137 258 N HN 1.331 nan 8.380 nan 0.000 0.566 259 G N -3.215 105.644 108.800 0.098 0.000 2.253 259 G HA2 -0.186 3.774 3.960 0.000 0.000 0.209 259 G HA3 -0.186 3.774 3.960 0.000 0.000 0.209 259 G C 0.003 175.025 174.900 0.204 0.000 0.997 259 G CA 0.686 45.862 45.100 0.127 0.000 0.640 259 G HN 1.000 nan 8.290 nan 0.000 0.496 260 N N 0.413 119.175 118.700 0.103 0.000 2.421 260 N HA 0.689 5.429 4.740 0.000 0.000 0.285 260 N C -0.098 175.245 175.510 -0.279 0.000 1.027 260 N CA 0.340 53.380 53.050 -0.017 0.000 0.918 260 N CB 1.151 39.624 38.487 -0.022 0.000 1.152 260 N HN 0.720 nan 8.380 nan 0.000 0.485 261 K N 2.501 122.518 120.400 -0.638 0.000 2.339 261 K HA 0.314 4.634 4.320 0.000 0.000 0.286 261 K C -0.292 175.978 176.600 -0.551 0.000 1.050 261 K CA -0.314 55.273 56.287 -1.167 0.000 0.956 261 K CB 0.148 31.820 32.500 -1.381 0.000 0.990 261 K HN 0.577 nan 8.250 nan 0.000 0.475 262 L N 6.154 127.070 121.223 -0.512 0.000 2.467 262 L HA 0.159 4.499 4.340 0.000 0.000 0.270 262 L C -1.285 175.433 176.870 -0.253 0.000 1.205 262 L CA -1.563 53.025 54.840 -0.419 0.000 0.828 262 L CB 0.390 41.999 42.059 -0.750 0.000 1.101 262 L HN 0.685 nan 8.230 nan 0.000 0.479 263 P HA 0.095 nan 4.420 nan 0.000 0.243 263 P C -0.527 176.796 177.300 0.038 0.000 1.668 263 P CA 0.097 63.194 63.100 -0.004 0.000 0.898 263 P CB 0.075 31.817 31.700 0.071 0.000 1.637 264 V N 0.301 120.213 119.914 -0.003 0.000 2.398 264 V HA 0.567 4.687 4.120 0.000 0.000 0.286 264 V C 0.769 176.883 176.094 0.033 0.000 1.026 264 V CA -0.351 61.988 62.300 0.065 0.000 0.868 264 V CB 1.307 33.193 31.823 0.104 0.000 0.982 264 V HN 0.118 nan 8.190 nan 0.000 0.443 265 K N 2.713 123.149 120.400 0.060 0.000 2.842 265 K HA 0.724 5.045 4.320 0.000 0.000 0.176 265 K C 0.248 176.894 176.600 0.077 0.000 1.080 265 K CA 0.170 56.486 56.287 0.049 0.000 0.954 265 K CB 0.927 33.449 32.500 0.036 0.000 1.203 265 K HN 1.996 nan 8.250 nan 0.000 0.611 266 G N -0.059 108.796 108.800 0.093 0.000 2.566 266 G HA2 -0.027 3.933 3.960 0.000 0.000 0.599 266 G HA3 -0.027 3.933 3.960 0.000 0.000 0.599 266 G C 0.231 175.272 174.900 0.235 0.000 1.292 266 G CA -0.054 45.129 45.100 0.138 0.000 0.922 266 G HN 0.821 nan 8.290 nan 0.000 0.514 267 F N 2.064 122.060 119.950 0.076 0.000 2.084 267 F HA 0.159 4.686 4.527 0.001 0.000 0.296 267 F C 3.345 179.247 175.800 0.171 0.000 1.111 267 F CA 3.466 61.536 58.000 0.116 0.000 1.224 267 F CB -0.858 38.186 39.000 0.074 0.000 0.991 267 F HN 0.973 nan 8.300 nan 0.000 0.471 268 R N 0.623 121.243 120.500 0.200 0.000 2.115 268 R HA -0.253 4.087 4.340 0.000 0.000 0.239 268 R C 2.489 178.760 176.300 -0.048 0.000 1.133 268 R CA 2.683 58.825 56.100 0.070 0.000 0.935 268 R CB -2.294 28.098 30.300 0.152 0.000 0.853 268 R HN 0.586 nan 8.270 nan 0.000 0.433 269 S N -0.853 114.864 115.700 0.028 0.000 2.370 269 S HA -0.261 4.210 4.470 0.000 0.000 0.226 269 S C 2.120 176.731 174.600 0.017 0.000 1.033 269 S CA 1.641 59.852 58.200 0.019 0.000 1.011 269 S CB -0.837 62.399 63.200 0.061 0.000 0.852 269 S HN 0.757 nan 8.310 nan 0.000 0.457 270 Y N 2.729 123.004 120.300 -0.041 0.000 2.097 270 Y HA -0.152 4.399 4.550 0.001 0.000 0.282 270 Y C 2.382 178.204 175.900 -0.130 0.000 1.152 270 Y CA 1.766 59.861 58.100 -0.008 0.000 1.136 270 Y CB -0.853 37.621 38.460 0.023 0.000 0.975 270 Y HN 0.136 nan 8.280 nan 0.000 0.498 271 V N 0.929 120.537 119.914 -0.509 0.000 2.380 271 V HA -0.337 3.783 4.120 0.000 0.000 0.251 271 V C 2.099 177.806 176.094 -0.644 0.000 1.063 271 V CA 2.150 63.919 62.300 -0.886 0.000 1.055 271 V CB -0.807 30.337 31.823 -1.132 0.000 0.657 271 V HN 0.428 nan 8.190 nan 0.000 0.455 272 D N -0.098 120.070 120.400 -0.386 0.000 2.133 272 D HA -0.234 4.407 4.640 0.000 0.000 0.192 272 D C 2.162 178.365 176.300 -0.161 0.000 1.001 272 D CA 1.639 55.491 54.000 -0.246 0.000 0.844 272 D CB -0.347 40.371 40.800 -0.136 0.000 0.944 272 D HN 0.390 nan 8.370 nan 0.000 0.447 273 M N -0.893 118.642 119.600 -0.108 0.000 2.255 273 M HA -0.225 4.256 4.480 0.000 0.000 0.259 273 M C 1.714 177.992 176.300 -0.038 0.000 1.071 273 M CA 1.383 56.658 55.300 -0.043 0.000 1.074 273 M CB -0.386 32.201 32.600 -0.021 0.000 1.384 273 M HN 0.190 nan 8.290 nan 0.000 0.415 274 Y N -0.645 119.470 120.300 -0.309 0.000 2.490 274 Y HA 0.062 4.613 4.550 0.000 0.000 0.285 274 Y C 2.303 178.105 175.900 -0.163 0.000 1.117 274 Y CA 0.344 58.299 58.100 -0.243 0.000 1.262 274 Y CB 0.008 38.228 38.460 -0.401 0.000 1.043 274 Y HN 0.219 nan 8.280 nan 0.000 0.553 275 L N -0.338 120.817 121.223 -0.113 0.000 2.700 275 L HA 0.473 4.814 4.340 0.000 0.000 0.234 275 L C 0.975 177.817 176.870 -0.046 0.000 1.156 275 L CA 0.612 55.379 54.840 -0.122 0.000 0.946 275 L CB -1.709 40.187 42.059 -0.273 0.000 1.216 275 L HN 0.128 nan 8.230 nan 0.000 0.493 289 I N 3.017 123.561 120.570 -0.043 0.000 2.471 289 I HA 0.845 5.015 4.170 0.000 0.000 0.286 289 I C 0.097 176.365 176.117 0.252 0.000 1.079 289 I CA -0.259 61.003 61.300 -0.063 0.000 1.398 289 I CB 0.805 38.532 38.000 -0.455 0.000 1.403 289 I HN 1.100 nan 8.210 nan 0.000 0.530 290 H N 4.246 123.484 119.070 0.279 0.000 2.855 290 H HA 0.874 5.430 4.556 0.000 0.000 0.363 290 H C -1.113 174.468 175.328 0.422 0.000 1.185 290 H CA -0.633 55.618 56.048 0.339 0.000 1.174 290 H CB 2.238 32.074 29.762 0.124 0.000 1.857 290 H HN 0.860 nan 8.280 nan 0.000 0.565 291 E N 2.170 122.415 120.200 0.076 0.000 3.127 291 E HA 0.007 4.357 4.350 0.000 0.000 0.338 291 E C -1.807 174.740 176.600 -0.088 0.000 1.049 291 E CA -0.343 56.129 56.400 0.120 0.000 0.864 291 E CB 0.964 30.576 29.700 -0.146 0.000 1.247 291 E HN 0.549 nan 8.360 nan 0.000 0.452 292 Q N 4.762 124.637 119.800 0.125 0.000 3.006 292 Q HA 0.230 4.570 4.340 0.000 0.000 0.260 292 Q C 0.326 176.374 176.000 0.080 0.000 1.356 292 Q CA -0.007 55.862 55.803 0.109 0.000 1.070 292 Q CB 0.378 29.229 28.738 0.187 0.000 1.507 292 Q HN 0.554 nan 8.270 nan 0.000 0.568 293 V N 2.177 122.107 119.914 0.027 0.000 2.357 293 V HA -0.346 3.775 4.120 0.000 0.000 0.257 293 V C 0.690 176.839 176.094 0.091 0.000 1.082 293 V CA 2.268 64.576 62.300 0.013 0.000 1.078 293 V CB -1.357 30.437 31.823 -0.049 0.000 0.663 293 V HN 0.984 nan 8.190 nan 0.000 0.455 294 N N -3.060 115.739 118.700 0.164 0.000 3.428 294 N HA 0.019 4.759 4.740 0.000 0.000 0.332 294 N C 0.672 176.332 175.510 0.249 0.000 1.452 294 N CA -0.017 53.172 53.050 0.231 0.000 0.865 294 N CB -0.185 38.495 38.487 0.323 0.000 1.871 294 N HN 0.095 nan 8.380 nan 0.000 0.474 295 H N -2.007 117.116 119.070 0.089 0.000 2.524 295 H HA 0.274 4.830 4.556 0.000 0.000 0.282 295 H C 1.267 176.607 175.328 0.019 0.000 1.016 295 H CA 1.909 57.986 56.048 0.047 0.000 1.270 295 H CB -0.419 29.364 29.762 0.034 0.000 1.394 295 H HN 0.779 nan 8.280 nan 0.000 0.568 296 R N -0.285 119.968 120.500 -0.412 0.000 2.397 296 R HA 0.304 4.644 4.340 0.000 0.000 0.241 296 R C -0.472 175.560 176.300 -0.447 0.000 0.914 296 R CA 0.326 56.136 56.100 -0.482 0.000 1.071 296 R CB -0.454 29.521 30.300 -0.543 0.000 1.116 296 R HN 0.322 nan 8.270 nan 0.000 0.524 297 W N -1.591 119.615 121.300 -0.157 0.000 3.047 297 W HA 0.714 5.374 4.660 0.000 0.000 0.341 297 W C -0.437 176.004 176.519 -0.132 0.000 1.225 297 W CA -0.672 56.595 57.345 -0.130 0.000 1.150 297 W CB 1.757 31.175 29.460 -0.070 0.000 1.470 297 W HN 0.072 nan 8.180 nan 0.000 0.578 298 E N 1.104 121.379 120.200 0.126 0.000 2.830 298 E HA 0.415 4.765 4.350 0.000 0.000 0.333 298 E C -2.114 174.526 176.600 0.067 0.000 0.974 298 E CA -0.276 56.129 56.400 0.008 0.000 0.819 298 E CB 1.741 31.404 29.700 -0.062 0.000 1.293 298 E HN 0.215 nan 8.360 nan 0.000 0.419 299 V N 2.810 122.724 119.914 -0.001 0.000 2.823 299 V HA 0.602 4.722 4.120 0.000 0.000 0.312 299 V C -0.573 175.571 176.094 0.082 0.000 1.072 299 V CA -0.641 61.716 62.300 0.095 0.000 0.937 299 V CB 1.987 33.796 31.823 -0.024 0.000 1.013 299 V HN 0.825 nan 8.190 nan 0.000 0.430 300 C N 4.744 124.192 119.300 0.245 0.000 2.535 300 C HA 0.754 5.215 4.460 0.000 0.000 0.319 300 C C -0.493 174.670 174.990 0.288 0.000 1.171 300 C CA -0.534 58.596 59.018 0.187 0.000 1.394 300 C CB 1.107 28.769 27.740 -0.130 0.000 1.990 300 C HN 0.752 nan 8.230 nan 0.000 0.466 301 L N 2.662 124.046 121.223 0.270 0.000 2.303 301 L HA 0.972 5.312 4.340 0.000 0.000 0.266 301 L C -0.021 176.917 176.870 0.114 0.000 1.011 301 L CA 0.487 55.472 54.840 0.242 0.000 0.818 301 L CB 2.179 44.377 42.059 0.231 0.000 1.326 301 L HN 0.809 nan 8.230 nan 0.000 0.435 302 T N 1.860 116.516 114.554 0.170 0.000 2.774 302 T HA 0.345 4.695 4.350 0.000 0.000 0.325 302 T C -0.882 173.969 174.700 0.252 0.000 1.753 302 T CA -0.665 61.518 62.100 0.138 0.000 1.024 302 T CB 0.557 69.455 68.868 0.050 0.000 1.628 302 T HN 0.667 nan 8.240 nan 0.000 0.497 303 M N 2.348 122.077 119.600 0.215 0.000 2.245 303 M HA 0.404 4.884 4.480 0.000 0.000 0.330 303 M C 0.068 176.551 176.300 0.306 0.000 1.098 303 M CA 0.176 55.620 55.300 0.240 0.000 1.172 303 M CB 1.074 33.779 32.600 0.176 0.000 1.467 303 M HN 0.535 nan 8.290 nan 0.000 0.454 304 S N 0.989 116.831 115.700 0.236 0.000 2.756 304 S HA 0.429 4.899 4.470 0.000 0.000 0.303 304 S C 0.240 174.857 174.600 0.028 0.000 1.135 304 S CA -0.264 58.022 58.200 0.142 0.000 1.066 304 S CB 1.252 64.509 63.200 0.094 0.000 1.008 304 S HN 0.734 nan 8.310 nan 0.000 0.482 305 E N 2.626 122.834 120.200 0.013 0.000 2.445 305 E HA 0.291 4.642 4.350 0.000 0.000 0.189 305 E C 0.814 177.371 176.600 -0.071 0.000 1.069 305 E CA 0.506 56.891 56.400 -0.025 0.000 0.871 305 E CB -0.371 29.334 29.700 0.009 0.000 0.991 305 E HN 0.854 nan 8.360 nan 0.000 0.481 306 K N -0.210 120.124 120.400 -0.109 0.000 3.012 306 K HA 0.622 4.943 4.320 0.000 0.000 0.207 306 K C 0.890 177.408 176.600 -0.136 0.000 1.130 306 K CA 0.462 56.667 56.287 -0.136 0.000 1.021 306 K CB -0.597 31.788 32.500 -0.192 0.000 0.736 306 K HN 1.622 nan 8.250 nan 0.000 0.448 307 G N 0.247 108.987 108.800 -0.100 0.000 2.782 307 G HA2 -0.023 3.937 3.960 0.000 0.000 0.228 307 G HA3 -0.023 3.937 3.960 0.000 0.000 0.228 307 G C -0.376 174.538 174.900 0.022 0.000 1.372 307 G CA -0.330 44.746 45.100 -0.040 0.000 0.862 307 G HN 1.298 nan 8.290 nan 0.000 0.547 308 F N 1.981 121.896 119.950 -0.059 0.000 2.557 308 F HA 0.455 4.982 4.527 0.000 0.000 0.384 308 F C 0.877 176.624 175.800 -0.088 0.000 1.057 308 F CA 0.228 58.209 58.000 -0.031 0.000 1.169 308 F CB 0.219 39.220 39.000 0.001 0.000 1.070 308 F HN 0.488 nan 8.300 nan 0.000 0.554 309 Q N 4.907 124.356 119.800 -0.585 0.000 2.312 309 Q HA 0.438 4.778 4.340 0.000 0.000 0.263 309 Q C -1.100 174.414 176.000 -0.810 0.000 0.995 309 Q CA -1.069 54.284 55.803 -0.751 0.000 0.853 309 Q CB 2.273 30.403 28.738 -1.014 0.000 1.300 309 Q HN 0.693 nan 8.270 nan 0.000 0.448 310 Q N 1.356 120.751 119.800 -0.675 0.000 2.379 310 Q HA 0.732 5.072 4.340 0.000 0.000 0.278 310 Q C -1.517 174.272 176.000 -0.351 0.000 1.068 310 Q CA -0.553 54.955 55.803 -0.491 0.000 0.816 310 Q CB 1.725 30.156 28.738 -0.512 0.000 1.387 310 Q HN 0.603 nan 8.270 nan 0.000 0.413 311 I N 2.029 122.356 120.570 -0.405 0.000 2.529 311 I HA 0.591 4.761 4.170 0.000 0.000 0.284 311 I C -1.008 174.949 176.117 -0.267 0.000 1.088 311 I CA -0.419 60.642 61.300 -0.399 0.000 1.062 311 I CB 2.073 39.678 38.000 -0.659 0.000 1.218 311 I HN 0.918 nan 8.210 nan 0.000 0.442 312 S N 4.475 119.980 115.700 -0.325 0.000 2.697 312 S HA 0.859 5.329 4.470 0.000 0.000 0.289 312 S C -1.052 173.202 174.600 -0.578 0.000 1.149 312 S CA -0.790 57.295 58.200 -0.192 0.000 0.850 312 S CB 2.449 65.683 63.200 0.056 0.000 1.151 312 S HN 0.286 nan 8.310 nan 0.000 0.491 313 F N -0.682 119.346 119.950 0.129 0.000 2.628 313 F HA 0.610 5.137 4.527 0.000 0.000 0.309 313 F C -1.029 174.669 175.800 -0.171 0.000 1.108 313 F CA -0.856 57.132 58.000 -0.020 0.000 0.971 313 F CB 2.331 41.282 39.000 -0.082 0.000 1.279 313 F HN 0.468 nan 8.300 nan 0.000 0.441 314 V N 2.831 122.704 119.914 -0.070 0.000 2.409 314 V HA 0.324 4.444 4.120 0.000 0.000 0.290 314 V C -0.710 175.272 176.094 -0.186 0.000 1.017 314 V CA -1.240 60.887 62.300 -0.289 0.000 0.841 314 V CB 1.323 32.876 31.823 -0.450 0.000 1.003 314 V HN 0.830 nan 8.190 nan 0.000 0.426 315 N N 3.236 121.803 118.700 -0.222 0.000 2.727 315 N HA -0.210 4.531 4.740 0.000 0.000 0.249 315 N C 0.727 176.161 175.510 -0.126 0.000 1.048 315 N CA 1.160 54.101 53.050 -0.181 0.000 0.714 315 N CB -1.215 37.173 38.487 -0.164 0.000 0.959 315 N HN 0.870 nan 8.380 nan 0.000 0.544 316 S N -2.864 112.765 115.700 -0.118 0.000 3.084 316 S HA -0.242 4.228 4.470 0.000 0.000 0.277 316 S C 0.306 174.922 174.600 0.025 0.000 1.295 316 S CA 1.084 59.218 58.200 -0.109 0.000 1.170 316 S CB -1.222 61.894 63.200 -0.140 0.000 1.412 316 S HN 0.589 nan 8.310 nan 0.000 0.669 317 I N 1.507 122.121 120.570 0.074 0.000 2.396 317 I HA 0.470 4.640 4.170 0.000 0.000 0.292 317 I C 0.697 176.976 176.117 0.270 0.000 0.999 317 I CA -0.274 61.101 61.300 0.125 0.000 1.310 317 I CB 1.292 39.314 38.000 0.037 0.000 1.404 317 I HN 0.254 nan 8.210 nan 0.000 0.496 318 A N 4.227 127.229 122.820 0.304 0.000 2.805 318 A HA 0.237 4.558 4.320 0.000 0.000 0.301 318 A C 0.706 178.327 177.584 0.063 0.000 1.557 318 A CA -0.435 51.736 52.037 0.223 0.000 1.254 318 A CB -0.907 18.301 19.000 0.348 0.000 1.114 318 A HN 0.766 nan 8.150 nan 0.000 0.553 319 T N 0.142 114.684 114.554 -0.020 0.000 3.842 319 T HA 0.145 4.495 4.350 0.000 0.000 0.267 319 T C 0.948 175.646 174.700 -0.004 0.000 1.173 319 T CA 0.188 62.299 62.100 0.019 0.000 1.142 319 T CB -0.080 68.824 68.868 0.060 0.000 1.191 319 T HN 0.332 nan 8.240 nan 0.000 0.895 320 S N 1.995 117.703 115.700 0.013 0.000 2.507 320 S HA -0.005 4.465 4.470 0.000 0.000 0.235 320 S C 1.807 176.426 174.600 0.031 0.000 0.988 320 S CA 0.565 58.776 58.200 0.018 0.000 0.944 320 S CB -0.044 63.190 63.200 0.056 0.000 0.762 320 S HN 0.708 nan 8.310 nan 0.000 0.526 321 K N -0.385 120.041 120.400 0.043 0.000 2.365 321 K HA 0.339 4.659 4.320 0.000 0.000 0.195 321 K C 1.122 177.754 176.600 0.054 0.000 1.079 321 K CA 0.500 56.815 56.287 0.047 0.000 0.979 321 K CB 0.811 33.344 32.500 0.055 0.000 0.929 321 K HN 0.334 nan 8.250 nan 0.000 0.523 322 G N -0.075 108.772 108.800 0.078 0.000 2.439 322 G HA2 0.348 4.308 3.960 0.000 0.000 0.186 322 G HA3 0.348 4.308 3.960 0.000 0.000 0.186 322 G C -0.999 174.028 174.900 0.211 0.000 1.260 322 G CA -0.462 44.703 45.100 0.110 0.000 1.020 322 G HN 0.397 nan 8.290 nan 0.000 0.470 323 G N -1.697 107.236 108.800 0.222 0.000 2.352 323 G HA2 0.455 4.415 3.960 0.000 0.000 0.302 323 G HA3 0.455 4.415 3.960 0.000 0.000 0.302 323 G C -0.017 175.081 174.900 0.330 0.000 1.370 323 G CA 0.282 45.587 45.100 0.340 0.000 0.918 323 G HN 0.751 nan 8.290 nan 0.000 0.610 324 R N -0.445 120.287 120.500 0.387 0.000 2.275 324 R HA 0.031 4.371 4.340 0.000 0.000 0.199 324 R C 2.079 178.694 176.300 0.526 0.000 0.989 324 R CA 0.968 57.290 56.100 0.369 0.000 1.016 324 R CB -0.108 30.380 30.300 0.314 0.000 0.918 324 R HN 0.743 nan 8.270 nan 0.000 0.473 325 H N -0.789 118.500 119.070 0.364 0.000 2.428 325 H HA -0.006 4.550 4.556 0.000 0.000 0.296 325 H C 1.850 177.455 175.328 0.461 0.000 1.062 325 H CA 0.868 57.150 56.048 0.388 0.000 1.350 325 H CB -0.576 29.180 29.762 -0.009 0.000 1.403 325 H HN 0.026 nan 8.280 nan 0.000 0.533 326 V N 1.772 121.439 119.914 -0.411 0.000 2.535 326 V HA -0.132 3.989 4.120 0.000 0.000 0.246 326 V C 1.345 177.502 176.094 0.106 0.000 1.045 326 V CA 1.824 63.995 62.300 -0.216 0.000 1.058 326 V CB -0.147 31.490 31.823 -0.310 0.000 0.689 326 V HN 0.219 nan 8.190 nan 0.000 0.461 327 D N -0.968 119.524 120.400 0.155 0.000 2.312 327 D HA -0.133 4.507 4.640 0.000 0.000 0.211 327 D C 1.731 178.145 176.300 0.190 0.000 0.964 327 D CA 1.133 55.226 54.000 0.156 0.000 0.877 327 D CB -0.132 40.757 40.800 0.147 0.000 0.924 327 D HN 0.660 nan 8.370 nan 0.000 0.515 328 Y N 1.512 121.900 120.300 0.146 0.000 2.163 328 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 328 Y C 2.047 177.981 175.900 0.056 0.000 1.136 328 Y CA 1.060 59.244 58.100 0.141 0.000 1.147 328 Y CB -0.300 38.355 38.460 0.325 0.000 0.987 328 Y HN -0.197 nan 8.280 nan 0.000 0.509 329 V N 0.453 120.362 119.914 -0.008 0.000 2.346 329 V HA -0.161 3.959 4.120 0.000 0.000 0.244 329 V C 2.686 178.751 176.094 -0.048 0.000 1.037 329 V CA 1.376 63.592 62.300 -0.140 0.000 1.029 329 V CB -1.658 30.173 31.823 0.015 0.000 0.663 329 V HN 0.497 nan 8.190 nan 0.000 0.454 330 A N 0.819 123.667 122.820 0.047 0.000 1.848 330 A HA -0.343 3.977 4.320 0.000 0.000 0.217 330 A C 1.929 179.485 177.584 -0.047 0.000 1.220 330 A CA 2.484 54.539 52.037 0.031 0.000 0.645 330 A CB -1.187 17.811 19.000 -0.004 0.000 0.842 330 A HN 0.519 nan 8.150 nan 0.000 0.451 331 D N -0.967 119.394 120.400 -0.065 0.000 2.254 331 D HA -0.221 4.420 4.640 0.000 0.000 0.201 331 D C 1.952 178.208 176.300 -0.074 0.000 0.998 331 D CA 1.638 55.597 54.000 -0.070 0.000 0.885 331 D CB -0.332 40.445 40.800 -0.038 0.000 0.915 331 D HN 0.762 nan 8.370 nan 0.000 0.460 332 Q N -0.039 119.695 119.800 -0.109 0.000 2.020 332 Q HA -0.080 4.260 4.340 0.000 0.000 0.198 332 Q C 2.343 178.305 176.000 -0.064 0.000 0.974 332 Q CA 0.718 56.444 55.803 -0.130 0.000 0.829 332 Q CB -0.102 28.484 28.738 -0.254 0.000 0.894 332 Q HN 0.267 nan 8.270 nan 0.000 0.433 333 I N 0.545 121.100 120.570 -0.025 0.000 2.163 333 I HA -0.289 3.882 4.170 0.000 0.000 0.243 333 I C 2.330 178.454 176.117 0.011 0.000 1.085 333 I CA 0.907 62.231 61.300 0.041 0.000 1.347 333 I CB -0.313 37.759 38.000 0.120 0.000 1.044 333 I HN 0.132 nan 8.210 nan 0.000 0.408 334 V N 0.637 120.543 119.914 -0.013 0.000 2.221 334 V HA -0.374 3.746 4.120 0.000 0.000 0.244 334 V C 2.452 178.526 176.094 -0.033 0.000 1.043 334 V CA 2.762 65.042 62.300 -0.033 0.000 0.996 334 V CB -1.239 30.543 31.823 -0.069 0.000 0.636 334 V HN 0.454 nan 8.190 nan 0.000 0.454 335 T N 0.042 114.572 114.554 -0.040 0.000 2.624 335 T HA -0.375 3.975 4.350 0.000 0.000 0.266 335 T C 2.160 176.844 174.700 -0.028 0.000 1.050 335 T CA 3.197 65.276 62.100 -0.035 0.000 1.163 335 T CB -0.781 68.066 68.868 -0.036 0.000 0.861 335 T HN 0.702 nan 8.240 nan 0.000 0.443 336 K N 0.983 121.368 120.400 -0.024 0.000 2.107 336 K HA -0.141 4.180 4.320 0.000 0.000 0.211 336 K C 1.362 177.951 176.600 -0.018 0.000 1.049 336 K CA 1.985 58.262 56.287 -0.016 0.000 0.927 336 K CB -1.498 31.000 32.500 -0.003 0.000 0.714 336 K HN 0.636 nan 8.250 nan 0.000 0.452 337 L N -2.939 118.271 121.223 -0.021 0.000 2.504 337 L HA 0.793 5.134 4.340 0.000 0.000 0.249 337 L C -0.034 176.814 176.870 -0.036 0.000 1.120 337 L CA -0.809 54.014 54.840 -0.029 0.000 0.997 337 L CB 0.309 42.350 42.059 -0.031 0.000 1.349 337 L HN 0.279 nan 8.230 nan 0.000 0.439 355 Q N 1.034 120.846 119.800 0.021 0.000 2.077 355 Q HA -0.031 4.309 4.340 0.000 0.000 0.206 355 Q C 2.656 178.715 176.000 0.097 0.000 0.989 355 Q CA 3.235 59.073 55.803 0.059 0.000 0.853 355 Q CB -1.113 27.640 28.738 0.026 0.000 0.907 355 Q HN 0.996 nan 8.270 nan 0.000 0.418 356 V N 0.345 120.268 119.914 0.015 0.000 2.535 356 V HA -0.140 3.980 4.120 0.000 0.000 0.246 356 V C 2.456 178.603 176.094 0.089 0.000 1.045 356 V CA 1.587 63.868 62.300 -0.032 0.000 1.058 356 V CB -0.408 31.369 31.823 -0.076 0.000 0.689 356 V HN 0.675 nan 8.190 nan 0.000 0.461 357 K N 0.776 121.188 120.400 0.020 0.000 2.044 357 K HA -0.262 4.058 4.320 0.000 0.000 0.210 357 K C 1.947 178.608 176.600 0.101 0.000 1.049 357 K CA 1.842 58.092 56.287 -0.062 0.000 0.927 357 K CB -0.275 32.059 32.500 -0.277 0.000 0.713 357 K HN 0.355 nan 8.250 nan 0.000 0.443 358 N N 0.360 119.155 118.700 0.159 0.000 2.651 358 N HA -0.130 4.610 4.740 0.000 0.000 0.193 358 N C 0.256 175.850 175.510 0.140 0.000 1.149 358 N CA 0.929 54.086 53.050 0.178 0.000 0.933 358 N CB -0.039 38.502 38.487 0.090 0.000 0.974 358 N HN 0.362 nan 8.380 nan 0.000 0.448 359 H N -1.518 117.626 119.070 0.124 0.000 2.652 359 H HA 0.311 4.867 4.556 0.000 0.000 0.274 359 H C 0.127 175.564 175.328 0.182 0.000 1.021 359 H CA -0.027 56.094 56.048 0.122 0.000 1.187 359 H CB 0.359 30.172 29.762 0.085 0.000 1.505 359 H HN 0.089 nan 8.280 nan 0.000 0.530 360 M N -0.176 119.650 119.600 0.376 0.000 2.367 360 M HA 0.189 4.669 4.480 0.000 0.000 0.339 360 M C -0.881 175.680 176.300 0.435 0.000 1.177 360 M CA -0.521 55.035 55.300 0.426 0.000 1.068 360 M CB 1.906 34.789 32.600 0.471 0.000 1.602 360 M HN 0.185 nan 8.290 nan 0.000 0.457 361 W N 4.176 125.582 121.300 0.175 0.000 2.483 361 W HA 0.633 5.293 4.660 0.000 0.000 0.291 361 W C -1.461 175.130 176.519 0.119 0.000 0.997 361 W CA -1.227 56.144 57.345 0.044 0.000 1.591 361 W CB 0.402 29.937 29.460 0.125 0.000 1.434 361 W HN 0.587 nan 8.180 nan 0.000 0.420 362 I N 4.225 124.997 120.570 0.336 0.000 2.428 362 I HA 0.579 4.750 4.170 0.000 0.000 0.289 362 I C -1.403 174.760 176.117 0.077 0.000 1.019 362 I CA -0.333 61.144 61.300 0.294 0.000 1.351 362 I CB 0.552 38.759 38.000 0.345 0.000 1.412 362 I HN 0.187 nan 8.210 nan 0.000 0.513 363 F N 5.140 125.152 119.950 0.103 0.000 2.430 363 F HA 0.638 5.166 4.527 0.000 0.000 0.362 363 F C -0.045 175.959 175.800 0.341 0.000 1.103 363 F CA -0.922 57.155 58.000 0.128 0.000 1.045 363 F CB 1.676 40.622 39.000 -0.091 0.000 1.276 363 F HN 0.384 nan 8.300 nan 0.000 0.444 364 V N 2.721 122.879 119.914 0.406 0.000 2.581 364 V HA 0.504 4.624 4.120 0.000 0.000 0.303 364 V C -0.711 175.489 176.094 0.176 0.000 1.041 364 V CA -0.871 61.612 62.300 0.304 0.000 0.907 364 V CB 2.144 34.089 31.823 0.203 0.000 0.994 364 V HN 0.640 nan 8.190 nan 0.000 0.442 365 N N 2.576 121.191 118.700 -0.142 0.000 2.581 365 N HA 0.674 5.414 4.740 0.000 0.000 0.279 365 N C -0.837 174.417 175.510 -0.428 0.000 1.124 365 N CA 0.015 52.815 53.050 -0.416 0.000 0.833 365 N CB 1.549 39.264 38.487 -1.285 0.000 1.338 365 N HN 0.969 nan 8.380 nan 0.000 0.533 366 A N 2.477 125.014 122.820 -0.473 0.000 2.386 366 A HA 0.790 5.111 4.320 0.000 0.000 0.308 366 A C -1.228 175.919 177.584 -0.728 0.000 1.128 366 A CA -0.625 50.865 52.037 -0.911 0.000 0.789 366 A CB 1.114 19.081 19.000 -1.723 0.000 1.325 366 A HN 0.535 nan 8.150 nan 0.000 0.437 367 L N 1.387 122.121 121.223 -0.815 0.000 2.319 367 L HA 0.491 4.832 4.340 0.000 0.000 0.281 367 L C -1.421 175.121 176.870 -0.547 0.000 1.005 367 L CA -0.409 54.106 54.840 -0.541 0.000 0.828 367 L CB 1.302 43.104 42.059 -0.428 0.000 1.227 367 L HN 0.534 nan 8.230 nan 0.000 0.415 368 I N 2.229 122.540 120.570 -0.432 0.000 2.569 368 I HA 0.245 4.416 4.170 0.000 0.000 0.296 368 I C 0.095 176.105 176.117 -0.178 0.000 1.028 368 I CA -0.445 60.647 61.300 -0.347 0.000 1.082 368 I CB 2.015 39.748 38.000 -0.445 0.000 1.264 368 I HN 0.455 nan 8.210 nan 0.000 0.429 369 E N 5.543 125.695 120.200 -0.080 0.000 2.290 369 E HA 0.180 4.530 4.350 0.000 0.000 0.277 369 E C -0.462 176.133 176.600 -0.009 0.000 1.035 369 E CA -0.178 56.205 56.400 -0.029 0.000 0.873 369 E CB 0.140 29.850 29.700 0.017 0.000 1.029 369 E HN 0.436 nan 8.360 nan 0.000 0.419 370 N N 2.233 120.922 118.700 -0.019 0.000 2.705 370 N HA -0.124 4.617 4.740 0.000 0.000 0.255 370 N C -2.334 173.176 175.510 -0.000 0.000 1.008 370 N CA 0.363 53.411 53.050 -0.003 0.000 0.742 370 N CB -1.348 37.149 38.487 0.017 0.000 0.906 370 N HN 0.465 nan 8.380 nan 0.000 0.541 371 P HA 0.127 nan 4.420 nan 0.000 0.270 371 P C 0.213 177.513 177.300 -0.001 0.000 1.216 371 P CA 0.721 63.800 63.100 -0.035 0.000 0.788 371 P CB 0.537 32.176 31.700 -0.102 0.000 0.883 372 T N -1.832 112.731 114.554 0.014 0.000 2.937 372 T HA 0.608 4.958 4.350 0.000 0.000 0.297 372 T C -0.520 174.197 174.700 0.028 0.000 0.991 372 T CA -0.650 61.467 62.100 0.028 0.000 0.990 372 T CB 0.420 69.313 68.868 0.043 0.000 0.991 372 T HN 0.379 nan 8.240 nan 0.000 0.440 373 F N 0.863 120.828 119.950 0.025 0.000 2.631 373 F HA 0.803 5.330 4.527 0.000 0.000 0.350 373 F C 0.397 176.217 175.800 0.032 0.000 1.080 373 F CA -1.104 56.913 58.000 0.029 0.000 1.026 373 F CB 0.327 39.340 39.000 0.022 0.000 1.347 373 F HN 0.687 nan 8.300 nan 0.000 0.501 374 D N 0.222 120.644 120.400 0.036 0.000 1.966 374 D HA 0.350 4.991 4.640 0.000 0.000 0.292 374 D C 1.801 178.114 176.300 0.021 0.000 1.078 374 D CA 1.644 55.662 54.000 0.031 0.000 0.850 374 D CB -0.521 40.301 40.800 0.036 0.000 1.006 374 D HN 0.938 nan 8.370 nan 0.000 0.362 375 S N -0.843 114.869 115.700 0.021 0.000 2.612 375 S HA 0.332 4.803 4.470 0.000 0.000 0.253 375 S C 1.213 175.822 174.600 0.014 0.000 1.346 375 S CA 0.762 58.969 58.200 0.011 0.000 0.976 375 S CB -0.537 62.672 63.200 0.015 0.000 0.949 375 S HN 0.344 nan 8.310 nan 0.000 0.584 376 Q N -0.470 119.332 119.800 0.004 0.000 2.297 376 Q HA 0.035 4.375 4.340 0.000 0.000 0.204 376 Q C 2.049 178.078 176.000 0.049 0.000 0.962 376 Q CA 1.941 57.750 55.803 0.010 0.000 0.879 376 Q CB -1.502 27.226 28.738 -0.017 0.000 0.947 376 Q HN 1.183 nan 8.270 nan 0.000 0.462 377 T N -3.352 111.238 114.554 0.060 0.000 3.215 377 T HA 0.310 4.661 4.350 0.000 0.000 0.254 377 T C 1.322 176.085 174.700 0.104 0.000 1.149 377 T CA 1.054 63.215 62.100 0.102 0.000 1.042 377 T CB -1.078 67.844 68.868 0.090 0.000 0.966 377 T HN 1.194 nan 8.240 nan 0.000 0.534 378 K N -0.575 119.869 120.400 0.073 0.000 3.333 378 K HA -0.199 4.121 4.320 0.000 0.000 0.267 378 K C 0.831 177.472 176.600 0.068 0.000 0.863 378 K CA 1.969 58.292 56.287 0.061 0.000 0.646 378 K CB -2.846 29.686 32.500 0.055 0.000 1.499 378 K HN 1.040 nan 8.250 nan 0.000 0.461 379 E N -0.056 120.185 120.200 0.068 0.000 2.474 379 E HA 0.111 4.462 4.350 0.000 0.000 0.194 379 E C 0.471 177.111 176.600 0.067 0.000 1.041 379 E CA 0.377 56.818 56.400 0.068 0.000 0.874 379 E CB 0.369 30.108 29.700 0.065 0.000 0.914 379 E HN 0.685 nan 8.360 nan 0.000 0.498 380 N N 0.373 119.112 118.700 0.066 0.000 2.581 380 N HA 0.209 4.950 4.740 0.000 0.000 0.279 380 N C -0.897 174.661 175.510 0.081 0.000 1.124 380 N CA -0.298 52.803 53.050 0.085 0.000 0.833 380 N CB 1.112 39.645 38.487 0.077 0.000 1.338 380 N HN 0.256 nan 8.380 nan 0.000 0.533 381 M N 1.589 121.244 119.600 0.093 0.000 2.198 381 M HA 0.132 4.612 4.480 0.000 0.000 0.315 381 M C 0.934 177.308 176.300 0.123 0.000 1.134 381 M CA 0.773 56.112 55.300 0.066 0.000 1.171 381 M CB 0.807 33.388 32.600 -0.032 0.000 1.413 381 M HN 0.644 nan 8.290 nan 0.000 0.467 382 T N -0.205 114.417 114.554 0.113 0.000 3.092 382 T HA 0.140 4.490 4.350 0.000 0.000 0.273 382 T C 0.226 175.011 174.700 0.141 0.000 0.898 382 T CA -0.485 61.690 62.100 0.124 0.000 0.868 382 T CB -0.020 68.897 68.868 0.081 0.000 1.228 382 T HN 0.458 nan 8.240 nan 0.000 0.555 383 L N 3.546 124.868 121.223 0.165 0.000 2.573 383 L HA 0.422 4.763 4.340 0.000 0.000 0.290 383 L C 0.620 177.602 176.870 0.186 0.000 1.247 383 L CA 0.789 55.743 54.840 0.189 0.000 0.876 383 L CB -0.534 41.672 42.059 0.246 0.000 1.123 383 L HN 0.594 nan 8.230 nan 0.000 0.505 384 Q N 6.239 126.040 119.800 0.002 0.000 2.313 384 Q HA 0.247 4.587 4.340 0.000 0.000 0.266 384 Q C -1.827 173.751 176.000 -0.703 0.000 0.989 384 Q CA -0.655 55.029 55.803 -0.199 0.000 0.890 384 Q CB -0.789 27.866 28.738 -0.140 0.000 1.200 384 Q HN 0.730 nan 8.270 nan 0.000 0.396 385 P HA -0.241 nan 4.420 nan 0.000 0.218 385 P C 1.539 178.133 177.300 -1.177 0.000 1.146 385 P CA 2.556 64.485 63.100 -1.951 0.000 0.820 385 P CB 0.180 31.355 31.700 -0.876 0.000 0.778 386 K N -0.837 119.214 120.400 -0.581 0.000 2.025 386 K HA 0.062 4.382 4.320 0.000 0.000 0.207 386 K C 1.884 178.363 176.600 -0.201 0.000 1.049 386 K CA 1.792 57.906 56.287 -0.288 0.000 0.933 386 K CB -1.748 30.652 32.500 -0.166 0.000 0.714 386 K HN 0.340 nan 8.250 nan 0.000 0.438 387 S N -0.072 115.515 115.700 -0.189 0.000 3.812 387 S HA 0.579 5.049 4.470 0.000 0.000 0.195 387 S C 0.652 175.357 174.600 0.175 0.000 1.460 387 S CA -0.644 57.548 58.200 -0.014 0.000 1.052 387 S CB -0.471 62.733 63.200 0.006 0.000 1.385 387 S HN 0.257 nan 8.310 nan 0.000 0.490 388 F N 0.618 120.559 119.950 -0.015 0.000 2.514 388 F HA 0.345 4.872 4.527 0.000 0.000 0.281 388 F C 1.956 177.773 175.800 0.028 0.000 1.060 388 F CA 0.412 58.416 58.000 0.006 0.000 1.397 388 F CB -0.177 38.838 39.000 0.025 0.000 1.129 388 F HN 0.490 nan 8.300 nan 0.000 0.620 389 G N 0.279 109.224 108.800 0.242 0.000 2.179 389 G HA2 -0.111 3.849 3.960 0.000 0.000 0.220 389 G HA3 -0.111 3.849 3.960 0.000 0.000 0.220 389 G C 0.061 175.075 174.900 0.189 0.000 0.990 389 G CA 0.316 45.511 45.100 0.158 0.000 0.646 389 G HN 0.792 nan 8.290 nan 0.000 0.517 390 S N -1.514 114.347 115.700 0.267 0.000 2.611 390 S HA 0.764 5.235 4.470 0.000 0.000 0.270 390 S C -0.716 174.070 174.600 0.309 0.000 1.131 390 S CA 0.435 58.810 58.200 0.292 0.000 0.826 390 S CB 1.724 65.143 63.200 0.365 0.000 1.095 390 S HN 1.663 nan 8.310 nan 0.000 0.461 391 T N -1.607 113.059 114.554 0.187 0.000 2.932 391 T HA 0.752 5.102 4.350 0.000 0.000 0.289 391 T C -0.669 173.945 174.700 -0.143 0.000 1.039 391 T CA -0.851 61.316 62.100 0.113 0.000 1.024 391 T CB 1.472 70.410 68.868 0.117 0.000 1.090 391 T HN 1.099 nan 8.240 nan 0.000 0.496 392 C N 2.352 121.525 119.300 -0.212 0.000 2.321 392 C HA 0.843 5.304 4.460 0.000 0.000 0.323 392 C C 0.101 174.851 174.990 -0.400 0.000 1.191 392 C CA 0.167 58.825 59.018 -0.599 0.000 1.455 392 C CB -0.665 26.315 27.740 -1.267 0.000 2.083 392 C HN 1.214 nan 8.230 nan 0.000 0.442 393 Q N 3.253 122.896 119.800 -0.262 0.000 2.340 393 Q HA 0.788 5.128 4.340 0.000 0.000 0.268 393 Q C -0.429 175.472 176.000 -0.165 0.000 1.031 393 Q CA -0.021 55.670 55.803 -0.187 0.000 0.804 393 Q CB 1.229 29.907 28.738 -0.099 0.000 1.286 393 Q HN 1.822 nan 8.270 nan 0.000 0.448 394 L N 0.548 121.684 121.223 -0.144 0.000 2.417 394 L HA 0.933 5.273 4.340 0.000 0.000 0.268 394 L C 1.081 177.950 176.870 -0.002 0.000 1.158 394 L CA -0.153 54.622 54.840 -0.108 0.000 0.819 394 L CB -0.210 41.853 42.059 0.007 0.000 1.112 394 L HN 1.596 nan 8.230 nan 0.000 0.458 395 S N 0.557 116.282 115.700 0.042 0.000 2.579 395 S HA 0.475 4.945 4.470 0.000 0.000 0.275 395 S C 1.451 176.114 174.600 0.105 0.000 1.345 395 S CA 0.504 58.748 58.200 0.073 0.000 1.031 395 S CB -0.136 63.123 63.200 0.098 0.000 0.892 395 S HN 1.795 nan 8.310 nan 0.000 0.529 396 E N 1.543 121.785 120.200 0.069 0.000 2.130 396 E HA -0.225 4.126 4.350 0.000 0.000 0.196 396 E C 1.876 178.523 176.600 0.078 0.000 0.998 396 E CA 2.111 58.547 56.400 0.060 0.000 0.806 396 E CB -0.827 28.895 29.700 0.038 0.000 0.738 396 E HN 0.820 nan 8.360 nan 0.000 0.459 397 K N -1.164 119.289 120.400 0.089 0.000 2.000 397 K HA -0.184 4.136 4.320 0.000 0.000 0.218 397 K C 2.024 178.694 176.600 0.116 0.000 1.053 397 K CA 2.017 58.358 56.287 0.090 0.000 0.946 397 K CB -0.545 32.016 32.500 0.101 0.000 0.723 397 K HN 0.360 nan 8.250 nan 0.000 0.446 398 F N 1.642 121.607 119.950 0.025 0.000 2.015 398 F HA -0.326 4.201 4.527 0.001 0.000 0.297 398 F C 2.541 178.351 175.800 0.017 0.000 1.141 398 F CA 2.693 60.710 58.000 0.029 0.000 1.192 398 F CB -0.947 38.072 39.000 0.031 0.000 0.957 398 F HN 0.182 nan 8.300 nan 0.000 0.491 399 I N -0.209 120.502 120.570 0.234 0.000 2.367 399 I HA -0.334 3.836 4.170 0.000 0.000 0.256 399 I C 2.220 178.326 176.117 -0.018 0.000 1.132 399 I CA 3.270 64.629 61.300 0.098 0.000 1.397 399 I CB -2.409 35.650 38.000 0.098 0.000 1.074 399 I HN 0.432 nan 8.210 nan 0.000 0.435 400 K N 0.242 120.631 120.400 -0.020 0.000 2.054 400 K HA 0.535 4.855 4.320 0.000 0.000 0.207 400 K C 2.476 179.023 176.600 -0.088 0.000 1.031 400 K CA 1.073 57.336 56.287 -0.040 0.000 0.952 400 K CB -1.444 31.049 32.500 -0.012 0.000 0.775 400 K HN 1.634 nan 8.250 nan 0.000 0.447 401 A N 0.686 123.444 122.820 -0.103 0.000 2.276 401 A HA 0.401 4.722 4.320 0.000 0.000 0.205 401 A C 1.958 179.397 177.584 -0.241 0.000 1.234 401 A CA 1.344 53.301 52.037 -0.134 0.000 0.797 401 A CB -0.908 18.033 19.000 -0.097 0.000 0.769 401 A HN 0.968 nan 8.150 nan 0.000 0.491 402 A N -1.193 121.458 122.820 -0.281 0.000 2.431 402 A HA 0.392 4.712 4.320 0.000 0.000 0.239 402 A C 1.495 178.984 177.584 -0.158 0.000 1.230 402 A CA 0.297 52.136 52.037 -0.329 0.000 0.928 402 A CB -0.153 18.563 19.000 -0.472 0.000 1.006 402 A HN 0.539 nan 8.150 nan 0.000 0.520 403 I N -0.722 119.781 120.570 -0.112 0.000 3.419 403 I HA 0.183 4.353 4.170 0.000 0.000 0.286 403 I C 1.109 177.194 176.117 -0.053 0.000 1.268 403 I CA 0.423 61.682 61.300 -0.068 0.000 1.414 403 I CB 0.118 38.086 38.000 -0.053 0.000 1.074 403 I HN 0.290 nan 8.210 nan 0.000 0.457 408 V N 2.758 122.649 119.914 -0.038 0.000 2.540 408 V HA 0.474 4.595 4.120 0.000 0.000 0.297 408 V C 0.013 176.082 176.094 -0.041 0.000 1.024 408 V CA 0.186 62.453 62.300 -0.055 0.000 1.105 408 V CB 0.196 31.991 31.823 -0.047 0.000 0.938 408 V HN 0.520 nan 8.190 nan 0.000 0.482 409 E N 2.455 122.622 120.200 -0.055 0.000 2.640 409 E HA 0.278 4.628 4.350 0.000 0.000 0.360 409 E C -0.333 176.245 176.600 -0.037 0.000 1.014 409 E CA -0.354 56.028 56.400 -0.030 0.000 0.757 409 E CB 0.790 30.491 29.700 0.003 0.000 1.565 409 E HN 0.501 nan 8.360 nan 0.000 0.381 410 S N 2.324 118.000 115.700 -0.040 0.000 2.607 410 S HA 0.072 4.542 4.470 0.000 0.000 0.224 410 S C 1.563 176.143 174.600 -0.032 0.000 0.969 410 S CA -0.055 58.120 58.200 -0.041 0.000 0.927 410 S CB -0.383 62.787 63.200 -0.049 0.000 0.772 410 S HN 0.541 nan 8.310 nan 0.000 0.533 411 I N 0.900 121.458 120.570 -0.019 0.000 2.151 411 I HA -0.223 3.947 4.170 0.000 0.000 0.243 411 I C 2.296 178.425 176.117 0.021 0.000 1.080 411 I CA 1.161 62.457 61.300 -0.007 0.000 1.339 411 I CB -0.266 37.741 38.000 0.011 0.000 1.039 411 I HN 0.319 nan 8.210 nan 0.000 0.409 412 L N 1.494 122.742 121.223 0.041 0.000 2.109 412 L HA -0.148 4.192 4.340 0.000 0.000 0.207 412 L C 2.531 179.439 176.870 0.062 0.000 1.086 412 L CA 2.325 57.206 54.840 0.067 0.000 0.760 412 L CB -1.287 40.827 42.059 0.091 0.000 0.910 412 L HN 0.320 nan 8.230 nan 0.000 0.437 413 N N -1.444 117.276 118.700 0.033 0.000 2.142 413 N HA -0.237 4.503 4.740 0.000 0.000 0.186 413 N C 1.990 177.508 175.510 0.013 0.000 1.023 413 N CA 2.485 55.549 53.050 0.024 0.000 0.852 413 N CB -1.578 36.909 38.487 -0.001 0.000 0.998 413 N HN 0.660 nan 8.380 nan 0.000 0.424 414 W N 0.431 121.709 121.300 -0.036 0.000 2.378 414 W HA 0.338 4.998 4.660 0.000 0.000 0.313 414 W C 2.912 179.358 176.519 -0.121 0.000 1.197 414 W CA 2.311 59.566 57.345 -0.150 0.000 1.304 414 W CB -0.937 28.396 29.460 -0.211 0.000 1.148 414 W HN 0.570 nan 8.180 nan 0.000 0.494 415 V N 1.379 121.328 119.914 0.059 0.000 3.026 415 V HA 0.026 4.147 4.120 0.000 0.000 0.265 415 V C 2.012 178.390 176.094 0.473 0.000 1.121 415 V CA 3.873 66.401 62.300 0.381 0.000 1.142 415 V CB -1.894 30.066 31.823 0.228 0.000 0.730 415 V HN 0.625 nan 8.190 nan 0.000 0.503 416 K N 1.088 121.655 120.400 0.279 0.000 2.616 416 K HA 0.100 4.420 4.320 0.000 0.000 0.192 416 K C 1.098 177.853 176.600 0.258 0.000 1.031 416 K CA 0.877 57.284 56.287 0.199 0.000 1.004 416 K CB -1.258 31.312 32.500 0.116 0.000 0.810 416 K HN 1.206 nan 8.250 nan 0.000 0.497 417 F N 0.101 120.055 119.950 0.007 0.000 2.811 417 F HA 0.476 5.003 4.527 0.000 0.000 0.292 417 F C 0.486 176.289 175.800 0.005 0.000 1.240 417 F CA -1.176 56.827 58.000 0.005 0.000 1.422 417 F CB -1.462 37.541 39.000 0.004 0.000 1.045 417 F HN 0.139 nan 8.300 nan 0.000 0.512 418 K N 0.821 121.154 120.400 -0.111 0.000 2.127 418 K HA 0.895 5.216 4.320 0.000 0.000 0.240 418 K C -0.360 176.177 176.600 -0.106 0.000 1.024 418 K CA -0.471 55.692 56.287 -0.206 0.000 0.918 418 K CB 0.298 32.727 32.500 -0.118 0.000 1.108 418 K HN 0.788 nan 8.250 nan 0.000 0.485 419 A N -0.153 122.607 122.820 -0.100 0.000 2.374 419 A HA 0.669 4.990 4.320 0.000 0.000 0.305 419 A C -0.181 177.376 177.584 -0.044 0.000 1.053 419 A CA 0.009 52.011 52.037 -0.057 0.000 0.726 419 A CB 0.992 19.957 19.000 -0.059 0.000 1.229 419 A HN 1.426 nan 8.150 nan 0.000 0.431 420 Q N 0.460 120.245 119.800 -0.026 0.000 2.303 420 Q HA 0.720 5.061 4.340 0.000 0.000 0.257 420 Q C -0.414 175.575 176.000 -0.018 0.000 0.941 420 Q CA -0.021 55.769 55.803 -0.021 0.000 0.931 420 Q CB 0.880 29.610 28.738 -0.012 0.000 1.215 420 Q HN 2.537 nan 8.270 nan 0.000 0.437 421 V N -0.549 119.353 119.914 -0.019 0.000 3.141 421 V HA 0.990 5.110 4.120 0.000 0.000 0.312 421 V C 0.271 176.357 176.094 -0.014 0.000 1.157 421 V CA -0.429 61.861 62.300 -0.016 0.000 1.041 421 V CB 1.063 32.874 31.823 -0.019 0.000 1.071 421 V HN 1.273 nan 8.190 nan 0.000 0.441 422 Q N 0.000 119.793 119.800 -0.011 0.000 2.315 422 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 422 Q CA 0.000 55.797 55.803 -0.009 0.000 1.022 422 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 422 Q HN 0.000 nan 8.270 nan 0.000 0.481