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_C DATA FIRST_RESID 29 DATA SEQUENCE SVERIYQKKT QLEHILLRPD TYIGSVELVT QQMWVYDEDV GINYREVTFV DATA SEQUENCE PGLYKIFDEI LVNAADNKQR DPKMSCIRVT IDPENNLISI WNNGKGIPVV DATA SEQUENCE EHKVEKMYVP ALIFGQLLTS SNYDDXXXKV TGGRNGYGAK LCNIFSTKFT DATA SEQUENCE VETASREYKK MFKQTWMDNM GRAGEMELKP FNGEDYTCIT FQPDLSKFKM DATA SEQUENCE QSLDKDIVAL MVRRAYDIAG STKDVKVFLN GNKLPVKGFR SYVDMYLXXX DATA SEQUENCE XXXXXXXXKV IHEQVNHRWE VCLTMSEKGF QQISFVNSIA TSKGGRHVDY DATA SEQUENCE VADQIVTKLV DVVKKKNKGG VAVKAHQVKN HMWIFVNALI ENPTFDSQTK DATA SEQUENCE ENMTLQPKSF GSTCQLSEKF IKAAIGCGIV ESILNWVKFK AQVQLNKK 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 0.000 174.650 174.600 0.083 0.000 1.055 29 S CA 0.000 58.228 58.200 0.048 0.000 1.107 29 S CB 0.000 63.227 63.200 0.046 0.000 0.593 30 V N 3.648 123.629 119.914 0.110 0.000 2.317 30 V HA -0.215 3.905 4.120 0.000 0.000 0.251 30 V C 2.497 178.714 176.094 0.206 0.000 1.065 30 V CA 2.667 65.084 62.300 0.195 0.000 1.049 30 V CB -0.809 31.079 31.823 0.109 0.000 0.651 30 V HN 0.769 nan 8.190 nan 0.000 0.450 31 E N 0.619 120.887 120.200 0.113 0.000 2.107 31 E HA -0.153 4.197 4.350 0.000 0.000 0.191 31 E C 2.393 179.043 176.600 0.082 0.000 0.982 31 E CA 1.616 58.073 56.400 0.094 0.000 0.809 31 E CB -0.645 29.089 29.700 0.057 0.000 0.756 31 E HN 0.665 nan 8.360 nan 0.000 0.459 32 R N 1.381 121.917 120.500 0.060 0.000 2.153 32 R HA 0.175 4.515 4.340 0.000 0.000 0.218 32 R C 2.118 178.423 176.300 0.008 0.000 1.072 32 R CA 1.091 57.210 56.100 0.031 0.000 0.990 32 R CB -1.171 29.141 30.300 0.020 0.000 0.889 32 R HN 0.331 nan 8.270 nan 0.000 0.452 33 I N -1.256 119.318 120.570 0.006 0.000 2.585 33 I HA 0.190 4.360 4.170 0.000 0.000 0.254 33 I C -0.250 175.718 176.117 -0.247 0.000 1.129 33 I CA 0.232 61.460 61.300 -0.121 0.000 1.455 33 I CB 0.523 38.437 38.000 -0.143 0.000 1.111 33 I HN 0.356 nan 8.210 nan 0.000 0.433 34 Y N 2.104 122.412 120.300 0.013 0.000 2.335 34 Y HA 0.484 5.034 4.550 0.000 0.000 0.339 34 Y C -0.408 175.503 175.900 0.017 0.000 0.987 34 Y CA -0.516 57.593 58.100 0.015 0.000 1.140 34 Y CB 1.092 39.559 38.460 0.012 0.000 1.173 34 Y HN 0.114 nan 8.280 nan 0.000 0.486 35 Q N 2.780 122.656 119.800 0.127 0.000 2.389 35 Q HA 0.447 4.787 4.340 0.000 0.000 0.277 35 Q C -1.355 174.697 176.000 0.087 0.000 1.082 35 Q CA -1.342 54.516 55.803 0.091 0.000 0.810 35 Q CB 3.554 32.325 28.738 0.055 0.000 1.374 35 Q HN 0.528 nan 8.270 nan 0.000 0.422 36 K N 1.535 121.978 120.400 0.072 0.000 2.207 36 K HA 0.532 4.852 4.320 0.000 0.000 0.255 36 K C -1.245 175.391 176.600 0.060 0.000 0.941 36 K CA -0.428 55.896 56.287 0.062 0.000 0.825 36 K CB 1.411 33.939 32.500 0.047 0.000 1.119 36 K HN 0.399 nan 8.250 nan 0.000 0.430 37 K N 0.826 121.266 120.400 0.067 0.000 2.395 37 K HA 0.330 4.650 4.320 0.000 0.000 0.247 37 K C -0.959 175.679 176.600 0.064 0.000 0.973 37 K CA -0.766 55.568 56.287 0.078 0.000 0.828 37 K CB 2.152 34.731 32.500 0.131 0.000 1.272 37 K HN 0.527 nan 8.250 nan 0.000 0.439 38 T N 1.892 116.481 114.554 0.059 0.000 2.899 38 T HA 0.011 4.361 4.350 0.000 0.000 0.295 38 T C 1.198 175.936 174.700 0.063 0.000 1.033 38 T CA -0.104 62.022 62.100 0.043 0.000 1.084 38 T CB 0.963 69.847 68.868 0.028 0.000 0.979 38 T HN 0.512 nan 8.240 nan 0.000 0.532 39 Q N 0.580 120.404 119.800 0.041 0.000 2.061 39 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 39 Q C 2.173 178.186 176.000 0.022 0.000 0.984 39 Q CA 1.153 56.986 55.803 0.049 0.000 0.846 39 Q CB -0.310 28.445 28.738 0.029 0.000 0.902 39 Q HN 0.500 nan 8.270 nan 0.000 0.421 40 L N 1.328 122.544 121.223 -0.011 0.000 2.079 40 L HA -0.199 4.142 4.340 0.000 0.000 0.210 40 L C 1.758 178.600 176.870 -0.047 0.000 1.081 40 L CA 1.873 56.681 54.840 -0.055 0.000 0.752 40 L CB -0.334 41.696 42.059 -0.049 0.000 0.896 40 L HN 0.158 nan 8.230 nan 0.000 0.433 41 E N -1.542 118.660 120.200 0.004 0.000 2.072 41 E HA -0.242 4.108 4.350 0.000 0.000 0.191 41 E C 2.102 178.730 176.600 0.046 0.000 0.985 41 E CA 1.034 57.442 56.400 0.013 0.000 0.801 41 E CB -0.374 29.347 29.700 0.036 0.000 0.750 41 E HN 0.626 nan 8.360 nan 0.000 0.452 42 H N 0.911 119.993 119.070 0.019 0.000 2.387 42 H HA -0.085 4.471 4.556 0.000 0.000 0.299 42 H C 2.042 177.453 175.328 0.138 0.000 1.090 42 H CA 1.186 57.286 56.048 0.087 0.000 1.332 42 H CB 0.085 29.924 29.762 0.129 0.000 1.386 42 H HN 0.161 nan 8.280 nan 0.000 0.516 43 I N 0.449 121.038 120.570 0.032 0.000 2.315 43 I HA -0.260 3.910 4.170 0.000 0.000 0.248 43 I C 2.277 178.418 176.117 0.040 0.000 1.117 43 I CA 0.711 61.942 61.300 -0.116 0.000 1.404 43 I CB -0.040 37.701 38.000 -0.432 0.000 1.071 43 I HN 0.198 nan 8.210 nan 0.000 0.419 44 L N -0.476 120.712 121.223 -0.058 0.000 2.341 44 L HA -0.112 4.228 4.340 0.000 0.000 0.214 44 L C 2.291 179.151 176.870 -0.016 0.000 1.115 44 L CA 0.372 55.164 54.840 -0.079 0.000 0.820 44 L CB -0.189 41.769 42.059 -0.169 0.000 0.944 44 L HN 0.238 nan 8.230 nan 0.000 0.452 45 L N -0.504 120.697 121.223 -0.038 0.000 2.127 45 L HA 0.056 4.396 4.340 0.000 0.000 0.203 45 L C 1.059 177.888 176.870 -0.069 0.000 1.080 45 L CA 1.391 56.196 54.840 -0.059 0.000 0.768 45 L CB 0.032 42.039 42.059 -0.087 0.000 0.924 45 L HN 0.068 nan 8.230 nan 0.000 0.444 46 R N -0.684 119.757 120.500 -0.098 0.000 2.868 46 R HA 0.302 4.642 4.340 0.000 0.000 0.289 46 R C -2.020 174.346 176.300 0.110 0.000 1.443 46 R CA -2.207 53.852 56.100 -0.069 0.000 1.651 46 R CB -0.173 29.976 30.300 -0.253 0.000 1.242 46 R HN 0.141 nan 8.270 nan 0.000 0.621 47 P HA -0.215 nan 4.420 nan 0.000 0.213 47 P C 0.973 178.344 177.300 0.119 0.000 1.170 47 P CA 1.455 64.701 63.100 0.243 0.000 0.902 47 P CB 0.177 31.997 31.700 0.200 0.000 0.789 48 D N -1.269 119.152 120.400 0.036 0.000 2.280 48 D HA -0.162 4.478 4.640 0.000 0.000 0.206 48 D C 1.072 177.331 176.300 -0.069 0.000 0.988 48 D CA 1.523 55.514 54.000 -0.014 0.000 0.886 48 D CB -1.426 39.364 40.800 -0.017 0.000 0.914 48 D HN 0.178 nan 8.370 nan 0.000 0.473 49 T N -1.056 113.417 114.554 -0.135 0.000 3.055 49 T HA -0.022 4.328 4.350 0.000 0.000 0.265 49 T C 0.918 175.296 174.700 -0.536 0.000 1.111 49 T CA 0.707 62.602 62.100 -0.341 0.000 1.118 49 T CB -0.153 68.426 68.868 -0.482 0.000 0.909 49 T HN 0.299 nan 8.240 nan 0.000 0.501 50 Y N 0.230 120.481 120.300 -0.082 0.000 2.673 50 Y HA 0.416 4.966 4.550 -0.000 0.000 0.278 50 Y C 1.794 177.610 175.900 -0.140 0.000 1.127 50 Y CA -0.451 57.554 58.100 -0.159 0.000 1.261 50 Y CB 0.251 38.614 38.460 -0.161 0.000 1.412 50 Y HN 0.139 nan 8.280 nan 0.000 0.496 51 I N -2.347 118.237 120.570 0.023 0.000 4.081 51 I HA 0.714 4.884 4.170 0.000 0.000 0.333 51 I C 0.762 176.859 176.117 -0.034 0.000 1.413 51 I CA 0.187 61.456 61.300 -0.050 0.000 1.110 51 I CB 0.185 38.072 38.000 -0.189 0.000 1.082 51 I HN 0.180 nan 8.210 nan 0.000 0.402 52 G N 1.624 110.409 108.800 -0.025 0.000 2.728 52 G HA2 -0.230 3.730 3.960 0.000 0.000 0.294 52 G HA3 -0.230 3.730 3.960 0.000 0.000 0.294 52 G C -0.325 174.568 174.900 -0.012 0.000 1.342 52 G CA -0.176 44.916 45.100 -0.014 0.000 0.866 52 G HN 0.481 nan 8.290 nan 0.000 0.534 53 S N -0.834 114.855 115.700 -0.018 0.000 2.596 53 S HA 0.259 4.729 4.470 0.000 0.000 0.298 53 S C 1.519 176.126 174.600 0.013 0.000 1.255 53 S CA 0.538 58.726 58.200 -0.020 0.000 1.083 53 S CB 0.211 63.375 63.200 -0.059 0.000 0.837 53 S HN 2.036 nan 8.310 nan 0.000 0.499 54 V N 2.311 122.258 119.914 0.056 0.000 3.189 54 V HA 0.530 4.650 4.120 0.000 0.000 0.366 54 V C 0.056 176.223 176.094 0.120 0.000 1.313 54 V CA -0.328 62.070 62.300 0.163 0.000 1.302 54 V CB -0.710 31.209 31.823 0.161 0.000 1.260 54 V HN 0.662 nan 8.190 nan 0.000 0.484 55 E N 0.558 120.778 120.200 0.033 0.000 2.288 55 E HA 0.567 4.917 4.350 0.000 0.000 0.268 55 E C -0.545 176.015 176.600 -0.067 0.000 0.885 55 E CA -0.907 55.493 56.400 -0.000 0.000 0.767 55 E CB 3.042 32.732 29.700 -0.018 0.000 1.220 55 E HN 0.277 nan 8.360 nan 0.000 0.427 56 L N 1.226 122.412 121.223 -0.061 0.000 2.499 56 L HA 0.120 4.460 4.340 0.000 0.000 0.281 56 L C 0.461 177.218 176.870 -0.188 0.000 1.234 56 L CA -0.031 54.736 54.840 -0.122 0.000 0.839 56 L CB 0.046 42.069 42.059 -0.060 0.000 1.104 56 L HN 0.313 nan 8.230 nan 0.000 0.500 57 V N -1.020 118.708 119.914 -0.311 0.000 3.007 57 V HA 0.666 4.786 4.120 0.000 0.000 0.311 57 V C -0.477 175.479 176.094 -0.231 0.000 1.120 57 V CA -0.511 61.609 62.300 -0.300 0.000 0.980 57 V CB 2.082 33.645 31.823 -0.433 0.000 1.033 57 V HN 0.680 nan 8.190 nan 0.000 0.429 58 T N 4.715 119.194 114.554 -0.125 0.000 2.847 58 T HA 0.713 5.063 4.350 0.000 0.000 0.291 58 T C -0.663 174.013 174.700 -0.040 0.000 0.998 58 T CA -0.505 61.563 62.100 -0.054 0.000 0.967 58 T CB 1.028 69.869 68.868 -0.045 0.000 0.954 58 T HN 1.102 nan 8.240 nan 0.000 0.441 59 Q N 2.123 121.921 119.800 -0.003 0.000 2.534 59 Q HA 0.515 4.855 4.340 0.000 0.000 0.290 59 Q C -1.573 174.373 176.000 -0.091 0.000 0.991 59 Q CA -1.252 54.537 55.803 -0.024 0.000 0.783 59 Q CB 1.822 30.570 28.738 0.016 0.000 1.470 59 Q HN 0.423 nan 8.270 nan 0.000 0.406 60 Q N 1.674 121.371 119.800 -0.171 0.000 2.256 60 Q HA 0.620 4.960 4.340 0.000 0.000 0.254 60 Q C -0.495 175.149 176.000 -0.593 0.000 0.916 60 Q CA -0.061 55.468 55.803 -0.455 0.000 0.932 60 Q CB 1.403 29.882 28.738 -0.431 0.000 1.207 60 Q HN 0.693 nan 8.270 nan 0.000 0.426 61 M N -0.979 118.100 119.600 -0.869 0.000 3.012 61 M HA 0.466 4.946 4.480 0.000 0.000 0.272 61 M C -1.984 174.062 176.300 -0.424 0.000 1.187 61 M CA -1.052 53.955 55.300 -0.490 0.000 0.813 61 M CB 1.396 33.922 32.600 -0.124 0.000 1.626 61 M HN 0.347 nan 8.290 nan 0.000 0.507 62 W N 2.101 123.448 121.300 0.078 0.000 2.322 62 W HA 0.604 5.264 4.660 0.000 0.000 0.307 62 W C -0.216 176.342 176.519 0.065 0.000 1.220 62 W CA -0.204 57.241 57.345 0.168 0.000 1.210 62 W CB 1.205 30.917 29.460 0.419 0.000 1.223 62 W HN 0.617 nan 8.180 nan 0.000 0.511 63 V N 0.919 120.965 119.914 0.220 0.000 3.156 63 V HA 0.555 4.675 4.120 0.000 0.000 0.311 63 V C -1.919 174.256 176.094 0.136 0.000 1.208 63 V CA -1.486 60.895 62.300 0.136 0.000 1.063 63 V CB 2.126 33.955 31.823 0.009 0.000 1.098 63 V HN 0.356 nan 8.190 nan 0.000 0.452 64 Y N 1.074 121.378 120.300 0.006 0.000 2.555 64 Y HA 0.531 5.081 4.550 -0.000 0.000 0.326 64 Y C -0.214 175.665 175.900 -0.036 0.000 0.984 64 Y CA -0.816 57.251 58.100 -0.055 0.000 1.298 64 Y CB 0.486 38.888 38.460 -0.096 0.000 1.094 64 Y HN 0.807 nan 8.280 nan 0.000 0.500 65 D N 4.073 124.382 120.400 -0.152 0.000 2.345 65 D HA 0.012 4.652 4.640 0.000 0.000 0.247 65 D C -0.321 175.947 176.300 -0.052 0.000 1.108 65 D CA -0.101 53.857 54.000 -0.070 0.000 0.894 65 D CB 1.185 41.923 40.800 -0.104 0.000 1.203 65 D HN 0.650 nan 8.370 nan 0.000 0.430 66 E N 1.236 121.462 120.200 0.044 0.000 2.480 66 E HA -0.104 4.246 4.350 0.000 0.000 0.258 66 E C -0.083 176.523 176.600 0.011 0.000 0.984 66 E CA 0.133 56.576 56.400 0.073 0.000 0.930 66 E CB 0.278 30.016 29.700 0.063 0.000 0.936 66 E HN 0.307 nan 8.360 nan 0.000 0.466 67 D N 1.716 122.131 120.400 0.026 0.000 2.394 67 D HA -0.233 4.407 4.640 0.000 0.000 0.169 67 D C 1.076 177.333 176.300 -0.072 0.000 1.214 67 D CA 1.391 55.386 54.000 -0.008 0.000 1.131 67 D CB -0.941 39.856 40.800 -0.006 0.000 1.157 67 D HN 0.335 nan 8.370 nan 0.000 0.455 68 V N -0.072 119.763 119.914 -0.132 0.000 2.426 68 V HA 0.384 4.504 4.120 0.000 0.000 0.242 68 V C 1.765 177.661 176.094 -0.331 0.000 1.036 68 V CA 1.920 64.110 62.300 -0.183 0.000 1.044 68 V CB -0.267 31.457 31.823 -0.165 0.000 0.688 68 V HN 0.718 nan 8.190 nan 0.000 0.462 69 G N 0.002 108.411 108.800 -0.652 0.000 2.500 69 G HA2 -0.150 3.810 3.960 0.000 0.000 0.209 69 G HA3 -0.150 3.810 3.960 0.000 0.000 0.209 69 G C -0.665 173.607 174.900 -1.047 0.000 1.283 69 G CA -0.228 44.140 45.100 -1.219 0.000 0.960 69 G HN 0.284 nan 8.290 nan 0.000 0.528 70 I N 2.358 122.465 120.570 -0.771 0.000 2.710 70 I HA 0.483 4.653 4.170 0.000 0.000 0.286 70 I C 0.432 176.504 176.117 -0.074 0.000 1.181 70 I CA 0.610 61.690 61.300 -0.368 0.000 1.430 70 I CB 0.145 37.858 38.000 -0.479 0.000 1.367 70 I HN 1.141 nan 8.210 nan 0.000 0.577 71 N N 4.261 123.048 118.700 0.146 0.000 2.815 71 N HA 0.172 4.912 4.740 0.000 0.000 0.253 71 N C -1.795 173.729 175.510 0.023 0.000 1.202 71 N CA -0.903 52.250 53.050 0.171 0.000 0.925 71 N CB 0.238 38.717 38.487 -0.012 0.000 1.622 71 N HN 0.340 nan 8.380 nan 0.000 0.497 72 Y N 1.578 121.551 120.300 -0.545 0.000 2.404 72 Y HA 0.539 5.089 4.550 0.001 0.000 0.344 72 Y C 0.001 175.656 175.900 -0.408 0.000 0.995 72 Y CA 0.105 57.714 58.100 -0.819 0.000 1.201 72 Y CB 0.478 38.114 38.460 -1.372 0.000 1.151 72 Y HN 0.583 nan 8.280 nan 0.000 0.517 73 R N 2.630 122.802 120.500 -0.548 0.000 2.885 73 R HA 0.319 4.659 4.340 0.000 0.000 0.260 73 R C -1.242 174.802 176.300 -0.427 0.000 1.107 73 R CA -1.232 54.651 56.100 -0.362 0.000 0.978 73 R CB 1.477 31.650 30.300 -0.213 0.000 1.227 73 R HN 0.563 nan 8.270 nan 0.000 0.473 74 E N 1.319 121.367 120.200 -0.253 0.000 2.200 74 E HA 0.347 4.697 4.350 0.000 0.000 0.283 74 E C -1.191 175.336 176.600 -0.123 0.000 1.015 74 E CA -0.459 55.825 56.400 -0.192 0.000 0.819 74 E CB 1.328 30.954 29.700 -0.123 0.000 1.081 74 E HN 0.191 nan 8.360 nan 0.000 0.397 75 V N 3.213 123.083 119.914 -0.072 0.000 2.815 75 V HA 0.425 4.545 4.120 0.000 0.000 0.314 75 V C -0.261 175.925 176.094 0.154 0.000 1.064 75 V CA -0.688 61.625 62.300 0.021 0.000 0.952 75 V CB 2.346 34.152 31.823 -0.027 0.000 1.020 75 V HN 0.737 nan 8.190 nan 0.000 0.439 76 T N 4.828 119.494 114.554 0.186 0.000 2.840 76 T HA 0.802 5.152 4.350 0.000 0.000 0.287 76 T C -0.986 173.880 174.700 0.277 0.000 0.991 76 T CA -0.219 61.971 62.100 0.151 0.000 0.964 76 T CB 0.756 69.652 68.868 0.046 0.000 0.954 76 T HN 0.651 nan 8.240 nan 0.000 0.438 77 F N 0.579 120.504 119.950 -0.042 0.000 2.858 77 F HA 0.737 5.264 4.527 -0.001 0.000 0.319 77 F C -1.979 173.802 175.800 -0.032 0.000 1.166 77 F CA -1.516 56.462 58.000 -0.037 0.000 0.899 77 F CB 0.473 39.444 39.000 -0.048 0.000 1.332 77 F HN 0.189 nan 8.300 nan 0.000 0.461 78 V N 2.269 122.165 119.914 -0.031 0.000 2.350 78 V HA 0.300 4.420 4.120 0.000 0.000 0.276 78 V C -1.846 174.223 176.094 -0.043 0.000 1.028 78 V CA -1.472 60.753 62.300 -0.125 0.000 0.860 78 V CB 1.197 32.993 31.823 -0.045 0.000 0.990 78 V HN 0.678 nan 8.190 nan 0.000 0.453 79 P HA -0.130 nan 4.420 nan 0.000 0.216 79 P C 1.708 179.075 177.300 0.113 0.000 1.153 79 P CA 1.614 64.763 63.100 0.082 0.000 0.858 79 P CB 0.225 31.906 31.700 -0.032 0.000 0.789 80 G N -0.116 108.678 108.800 -0.010 0.000 2.442 80 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 80 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 80 G C 1.454 176.193 174.900 -0.268 0.000 1.141 80 G CA 0.676 45.740 45.100 -0.059 0.000 0.763 80 G HN 0.243 nan 8.290 nan 0.000 0.554 81 L N -0.529 120.312 121.223 -0.636 0.000 2.056 81 L HA 0.051 4.391 4.340 0.000 0.000 0.207 81 L C 2.509 179.306 176.870 -0.123 0.000 1.078 81 L CA 1.770 56.145 54.840 -0.777 0.000 0.749 81 L CB -0.827 40.736 42.059 -0.827 0.000 0.901 81 L HN 0.343 nan 8.230 nan 0.000 0.433 82 Y N 0.567 120.842 120.300 -0.042 0.000 2.181 82 Y HA -0.290 4.259 4.550 -0.000 0.000 0.288 82 Y C 2.642 178.637 175.900 0.159 0.000 1.146 82 Y CA 2.421 60.578 58.100 0.095 0.000 1.164 82 Y CB -0.250 38.300 38.460 0.151 0.000 0.982 82 Y HN 0.308 nan 8.280 nan 0.000 0.515 83 K N 0.884 121.303 120.400 0.031 0.000 2.026 83 K HA -0.186 4.134 4.320 0.000 0.000 0.208 83 K C 2.126 178.672 176.600 -0.090 0.000 1.048 83 K CA 2.250 58.497 56.287 -0.068 0.000 0.929 83 K CB -0.561 31.953 32.500 0.024 0.000 0.713 83 K HN 0.634 nan 8.250 nan 0.000 0.439 84 I N -1.220 119.336 120.570 -0.023 0.000 2.264 84 I HA -0.200 3.970 4.170 0.000 0.000 0.248 84 I C 2.248 178.343 176.117 -0.036 0.000 1.111 84 I CA 1.327 62.623 61.300 -0.006 0.000 1.382 84 I CB -0.653 37.412 38.000 0.109 0.000 1.060 84 I HN 0.091 nan 8.210 nan 0.000 0.418 85 F N 2.711 122.634 119.950 -0.044 0.000 2.075 85 F HA -0.239 4.289 4.527 0.001 0.000 0.297 85 F C 2.078 177.828 175.800 -0.084 0.000 1.113 85 F CA 2.229 60.267 58.000 0.064 0.000 1.218 85 F CB -0.530 38.519 39.000 0.082 0.000 0.984 85 F HN 0.139 nan 8.300 nan 0.000 0.472 86 D N 0.054 120.289 120.400 -0.275 0.000 2.123 86 D HA -0.194 4.446 4.640 0.000 0.000 0.196 86 D C 2.067 178.192 176.300 -0.291 0.000 0.992 86 D CA 1.450 55.226 54.000 -0.374 0.000 0.833 86 D CB -0.183 40.327 40.800 -0.483 0.000 0.954 86 D HN 0.278 nan 8.370 nan 0.000 0.455 87 E N -0.008 120.058 120.200 -0.222 0.000 2.085 87 E HA -0.143 4.207 4.350 0.000 0.000 0.194 87 E C 2.181 178.680 176.600 -0.168 0.000 0.994 87 E CA 0.561 56.863 56.400 -0.163 0.000 0.801 87 E CB -0.157 29.472 29.700 -0.118 0.000 0.743 87 E HN 0.445 nan 8.360 nan 0.000 0.453 88 I N 0.623 121.064 120.570 -0.216 0.000 2.439 88 I HA -0.145 4.025 4.170 0.000 0.000 0.251 88 I C 2.470 178.472 176.117 -0.191 0.000 1.139 88 I CA 0.541 61.741 61.300 -0.167 0.000 1.438 88 I CB -0.888 36.997 38.000 -0.192 0.000 1.085 88 I HN 0.103 nan 8.210 nan 0.000 0.427 89 L N 0.196 121.224 121.223 -0.324 0.000 2.044 89 L HA -0.130 4.210 4.340 0.000 0.000 0.205 89 L C 2.542 179.321 176.870 -0.152 0.000 1.075 89 L CA 0.974 55.649 54.840 -0.275 0.000 0.747 89 L CB 0.006 41.817 42.059 -0.414 0.000 0.903 89 L HN -0.048 nan 8.230 nan 0.000 0.435 90 V N 0.473 120.300 119.914 -0.145 0.000 2.407 90 V HA -0.282 3.838 4.120 0.000 0.000 0.248 90 V C 2.242 178.285 176.094 -0.085 0.000 1.055 90 V CA 1.737 63.980 62.300 -0.095 0.000 1.049 90 V CB -0.848 30.922 31.823 -0.087 0.000 0.662 90 V HN 0.506 nan 8.190 nan 0.000 0.455 91 N N 0.692 119.336 118.700 -0.093 0.000 2.069 91 N HA -0.159 4.581 4.740 0.000 0.000 0.191 91 N C 1.939 177.412 175.510 -0.061 0.000 1.031 91 N CA 1.828 54.831 53.050 -0.079 0.000 0.852 91 N CB -0.633 37.814 38.487 -0.068 0.000 1.018 91 N HN 0.482 nan 8.380 nan 0.000 0.423 92 A N 0.813 123.599 122.820 -0.055 0.000 1.883 92 A HA -0.069 4.251 4.320 0.000 0.000 0.217 92 A C 2.333 179.890 177.584 -0.046 0.000 1.186 92 A CA 2.271 54.281 52.037 -0.045 0.000 0.624 92 A CB -1.000 17.981 19.000 -0.031 0.000 0.822 92 A HN 0.347 nan 8.150 nan 0.000 0.444 93 A N -0.282 122.508 122.820 -0.051 0.000 1.969 93 A HA -0.147 4.173 4.320 0.000 0.000 0.218 93 A C 1.671 179.224 177.584 -0.052 0.000 1.169 93 A CA 1.739 53.747 52.037 -0.049 0.000 0.635 93 A CB -0.538 18.428 19.000 -0.058 0.000 0.810 93 A HN 0.472 nan 8.150 nan 0.000 0.445 94 D N -0.172 120.193 120.400 -0.057 0.000 2.218 94 D HA -0.141 4.499 4.640 0.000 0.000 0.204 94 D C 1.597 177.865 176.300 -0.053 0.000 0.976 94 D CA 1.174 55.139 54.000 -0.058 0.000 0.853 94 D CB -0.394 40.365 40.800 -0.068 0.000 0.939 94 D HN 0.464 nan 8.370 nan 0.000 0.481 95 N N 0.653 119.321 118.700 -0.053 0.000 2.289 95 N HA -0.140 4.600 4.740 0.000 0.000 0.184 95 N C 1.511 176.997 175.510 -0.040 0.000 1.016 95 N CA 0.645 53.665 53.050 -0.051 0.000 0.872 95 N CB 0.059 38.510 38.487 -0.061 0.000 0.973 95 N HN -0.114 nan 8.380 nan 0.000 0.433 96 K N 0.397 120.777 120.400 -0.035 0.000 2.209 96 K HA -0.070 4.250 4.320 0.000 0.000 0.204 96 K C 1.424 178.012 176.600 -0.019 0.000 1.048 96 K CA 1.042 57.316 56.287 -0.023 0.000 0.940 96 K CB 0.048 32.535 32.500 -0.021 0.000 0.729 96 K HN 0.358 nan 8.250 nan 0.000 0.451 97 Q N -0.149 119.635 119.800 -0.026 0.000 2.062 97 Q HA -0.083 4.257 4.340 0.000 0.000 0.196 97 Q C 2.171 178.161 176.000 -0.017 0.000 0.967 97 Q CA 0.890 56.681 55.803 -0.021 0.000 0.832 97 Q CB -0.311 28.410 28.738 -0.029 0.000 0.899 97 Q HN 0.318 nan 8.270 nan 0.000 0.442 98 R N 0.794 121.279 120.500 -0.026 0.000 2.096 98 R HA -0.112 4.228 4.340 0.000 0.000 0.235 98 R C -0.216 176.075 176.300 -0.015 0.000 1.127 98 R CA 1.224 57.310 56.100 -0.024 0.000 0.968 98 R CB 0.251 30.529 30.300 -0.036 0.000 0.861 98 R HN -0.004 nan 8.270 nan 0.000 0.440 99 D N -0.732 119.659 120.400 -0.016 0.000 2.375 99 D HA 0.223 4.863 4.640 0.000 0.000 0.259 99 D C -2.258 174.040 176.300 -0.003 0.000 1.235 99 D CA -2.353 51.643 54.000 -0.008 0.000 0.924 99 D CB 1.883 42.675 40.800 -0.012 0.000 1.143 99 D HN -0.082 nan 8.370 nan 0.000 0.529 100 P HA -0.056 nan 4.420 nan 0.000 0.234 100 P C 0.764 178.072 177.300 0.013 0.000 1.162 100 P CA 1.061 64.166 63.100 0.008 0.000 0.759 100 P CB 0.239 31.945 31.700 0.011 0.000 0.813 101 K N -1.096 119.312 120.400 0.014 0.000 2.354 101 K HA 0.212 4.532 4.320 0.000 0.000 0.194 101 K C 0.852 177.467 176.600 0.026 0.000 1.038 101 K CA -0.003 56.297 56.287 0.022 0.000 1.052 101 K CB -0.883 31.631 32.500 0.024 0.000 0.861 101 K HN 0.185 nan 8.250 nan 0.000 0.535 102 M N 1.621 121.230 119.600 0.015 0.000 2.245 102 M HA 0.004 4.484 4.480 0.000 0.000 0.335 102 M C 0.716 177.039 176.300 0.038 0.000 1.155 102 M CA 1.455 56.763 55.300 0.014 0.000 1.055 102 M CB 0.921 33.515 32.600 -0.009 0.000 1.670 102 M HN 0.295 nan 8.290 nan 0.000 0.447 103 S N 2.993 118.733 115.700 0.066 0.000 2.744 103 S HA 0.241 4.711 4.470 0.000 0.000 0.265 103 S C -0.151 174.530 174.600 0.136 0.000 1.065 103 S CA -0.384 57.869 58.200 0.090 0.000 1.191 103 S CB 0.192 63.448 63.200 0.093 0.000 1.150 103 S HN 0.827 nan 8.310 nan 0.000 0.646 104 C N 1.794 121.200 119.300 0.176 0.000 2.985 104 C HA 0.799 5.259 4.460 0.000 0.000 0.314 104 C C -1.982 173.192 174.990 0.307 0.000 1.215 104 C CA -0.708 58.473 59.018 0.272 0.000 1.414 104 C CB 1.031 28.981 27.740 0.350 0.000 1.842 104 C HN 0.512 nan 8.230 nan 0.000 0.477 105 I N 4.642 125.395 120.570 0.306 0.000 2.499 105 I HA 0.522 4.692 4.170 0.000 0.000 0.288 105 I C -0.297 176.012 176.117 0.321 0.000 1.048 105 I CA -0.389 61.084 61.300 0.290 0.000 1.062 105 I CB 1.739 39.829 38.000 0.149 0.000 1.238 105 I HN 0.711 nan 8.210 nan 0.000 0.426 106 R N 4.755 125.471 120.500 0.359 0.000 2.437 106 R HA 0.748 5.088 4.340 0.000 0.000 0.310 106 R C -1.067 175.335 176.300 0.171 0.000 0.955 106 R CA -0.769 55.441 56.100 0.184 0.000 0.851 106 R CB 2.789 33.023 30.300 -0.111 0.000 1.161 106 R HN 0.324 nan 8.270 nan 0.000 0.446 107 V N 2.108 122.103 119.914 0.134 0.000 2.555 107 V HA 0.456 4.576 4.120 0.000 0.000 0.302 107 V C -0.073 176.077 176.094 0.095 0.000 1.038 107 V CA -0.592 61.787 62.300 0.133 0.000 0.887 107 V CB 2.179 34.096 31.823 0.157 0.000 0.991 107 V HN 0.738 nan 8.190 nan 0.000 0.434 108 T N 5.667 120.272 114.554 0.086 0.000 2.848 108 T HA 0.686 5.036 4.350 0.000 0.000 0.285 108 T C -0.657 174.069 174.700 0.042 0.000 0.995 108 T CA -0.201 61.925 62.100 0.043 0.000 0.970 108 T CB 1.052 69.924 68.868 0.007 0.000 0.976 108 T HN 0.431 nan 8.240 nan 0.000 0.441 109 I N 2.872 123.456 120.570 0.023 0.000 2.439 109 I HA 0.353 4.523 4.170 0.000 0.000 0.285 109 I C -0.797 175.310 176.117 -0.017 0.000 1.021 109 I CA -0.685 60.614 61.300 -0.002 0.000 1.091 109 I CB 1.851 39.850 38.000 -0.002 0.000 1.242 109 I HN 0.466 nan 8.210 nan 0.000 0.439 110 D N 8.651 129.031 120.400 -0.035 0.000 2.434 110 D HA 0.323 4.963 4.640 0.000 0.000 0.275 110 D C -1.908 174.376 176.300 -0.026 0.000 1.172 110 D CA -2.086 51.898 54.000 -0.026 0.000 0.916 110 D CB 1.702 42.484 40.800 -0.029 0.000 1.041 110 D HN 0.131 nan 8.370 nan 0.000 0.501 111 P HA -0.107 nan 4.420 nan 0.000 0.218 111 P C 1.241 178.541 177.300 -0.000 0.000 1.148 111 P CA 1.412 64.507 63.100 -0.009 0.000 0.822 111 P CB 0.429 32.127 31.700 -0.005 0.000 0.784 112 E N 0.173 120.373 120.200 -0.001 0.000 2.072 112 E HA -0.177 4.173 4.350 0.000 0.000 0.191 112 E C 1.595 178.197 176.600 0.004 0.000 0.985 112 E CA 1.362 57.764 56.400 0.003 0.000 0.801 112 E CB -1.471 28.230 29.700 0.002 0.000 0.750 112 E HN 0.315 nan 8.360 nan 0.000 0.452 113 N N 0.498 119.197 118.700 -0.002 0.000 2.251 113 N HA 0.033 4.773 4.740 0.000 0.000 0.217 113 N C 0.003 175.512 175.510 -0.001 0.000 1.124 113 N CA 0.458 53.508 53.050 -0.000 0.000 0.843 113 N CB 0.402 38.886 38.487 -0.006 0.000 1.024 113 N HN 0.443 nan 8.380 nan 0.000 0.501 114 N N 0.973 119.671 118.700 -0.003 0.000 2.699 114 N HA -0.187 4.553 4.740 0.000 0.000 0.256 114 N C -1.275 174.212 175.510 -0.039 0.000 0.993 114 N CA 0.347 53.395 53.050 -0.003 0.000 0.759 114 N CB -0.714 37.792 38.487 0.032 0.000 0.906 114 N HN 0.213 nan 8.380 nan 0.000 0.541 115 L N 1.474 122.653 121.223 -0.074 0.000 2.386 115 L HA 0.646 4.986 4.340 0.000 0.000 0.271 115 L C -0.677 176.076 176.870 -0.194 0.000 0.993 115 L CA -0.725 54.040 54.840 -0.125 0.000 0.819 115 L CB 1.598 43.617 42.059 -0.067 0.000 1.294 115 L HN 0.057 nan 8.230 nan 0.000 0.414 116 I N 2.876 123.225 120.570 -0.368 0.000 2.730 116 I HA 0.549 4.719 4.170 0.000 0.000 0.298 116 I C -0.212 175.782 176.117 -0.205 0.000 1.089 116 I CA -0.506 60.575 61.300 -0.364 0.000 1.041 116 I CB 2.167 39.702 38.000 -0.775 0.000 1.235 116 I HN 0.675 nan 8.210 nan 0.000 0.423 117 S N 4.482 120.184 115.700 0.004 0.000 2.566 117 S HA 0.731 5.201 4.470 0.000 0.000 0.273 117 S C -1.241 173.448 174.600 0.148 0.000 1.157 117 S CA -0.637 57.617 58.200 0.090 0.000 0.938 117 S CB 1.843 65.074 63.200 0.051 0.000 1.087 117 S HN 0.295 nan 8.310 nan 0.000 0.474 118 I N 2.935 123.606 120.570 0.169 0.000 2.382 118 I HA 0.550 4.720 4.170 0.000 0.000 0.286 118 I C -0.779 175.457 176.117 0.199 0.000 1.002 118 I CA -0.296 61.096 61.300 0.153 0.000 1.135 118 I CB 1.142 39.185 38.000 0.072 0.000 1.288 118 I HN 0.894 nan 8.210 nan 0.000 0.448 119 W N 8.523 129.831 121.300 0.013 0.000 2.689 119 W HA 0.661 5.321 4.660 0.001 0.000 0.340 119 W C -0.806 175.725 176.519 0.021 0.000 1.060 119 W CA -0.261 57.092 57.345 0.014 0.000 1.218 119 W CB 1.169 30.614 29.460 -0.024 0.000 1.410 119 W HN 0.607 nan 8.180 nan 0.000 0.528 120 N N 3.202 121.654 118.700 -0.413 0.000 2.591 120 N HA 0.327 5.067 4.740 0.000 0.000 0.263 120 N C -1.327 173.551 175.510 -1.053 0.000 1.308 120 N CA -0.695 52.089 53.050 -0.444 0.000 0.837 120 N CB 1.335 39.720 38.487 -0.169 0.000 1.548 120 N HN 0.600 nan 8.380 nan 0.000 0.493 121 N N -0.190 118.131 118.700 -0.632 0.000 2.752 121 N HA 0.694 5.434 4.740 0.000 0.000 0.316 121 N C 0.626 176.016 175.510 -0.200 0.000 1.343 121 N CA 0.447 53.238 53.050 -0.432 0.000 0.875 121 N CB -0.419 38.011 38.487 -0.094 0.000 1.120 121 N HN 1.005 nan 8.380 nan 0.000 0.562 122 G N -3.168 105.581 108.800 -0.085 0.000 2.746 122 G HA2 0.343 4.303 3.960 0.000 0.000 0.685 122 G HA3 0.343 4.303 3.960 0.000 0.000 0.685 122 G C -0.293 174.572 174.900 -0.059 0.000 1.350 122 G CA -0.165 44.905 45.100 -0.051 0.000 0.837 122 G HN 0.907 nan 8.290 nan 0.000 0.564 123 K N -0.138 120.243 120.400 -0.031 0.000 2.530 123 K HA 0.542 4.863 4.320 0.000 0.000 0.280 123 K C 1.408 177.969 176.600 -0.065 0.000 1.004 123 K CA 1.598 57.871 56.287 -0.023 0.000 1.071 123 K CB 0.003 32.501 32.500 -0.003 0.000 0.876 123 K HN 2.337 nan 8.250 nan 0.000 0.487 124 G N 0.462 109.215 108.800 -0.079 0.000 2.557 124 G HA2 0.540 4.500 3.960 0.000 0.000 0.292 124 G HA3 0.540 4.500 3.960 0.000 0.000 0.292 124 G C -0.044 174.792 174.900 -0.107 0.000 1.237 124 G CA -0.899 44.116 45.100 -0.142 0.000 0.978 124 G HN 0.805 nan 8.290 nan 0.000 0.498 125 I N 1.306 121.798 120.570 -0.131 0.000 2.471 125 I HA 0.137 4.307 4.170 0.000 0.000 0.286 125 I C -1.908 174.105 176.117 -0.173 0.000 1.079 125 I CA -1.429 59.799 61.300 -0.120 0.000 1.398 125 I CB 1.379 39.328 38.000 -0.085 0.000 1.403 125 I HN 0.155 nan 8.210 nan 0.000 0.530 126 P HA -0.094 nan 4.420 nan 0.000 0.253 126 P C 0.064 177.102 177.300 -0.436 0.000 1.159 126 P CA 0.291 63.060 63.100 -0.551 0.000 0.779 126 P CB 0.113 31.436 31.700 -0.630 0.000 0.745 127 V N 5.751 125.488 119.914 -0.295 0.000 2.800 127 V HA 0.062 4.182 4.120 0.000 0.000 0.365 127 V C 0.708 176.907 176.094 0.176 0.000 1.527 127 V CA 0.216 62.535 62.300 0.032 0.000 1.623 127 V CB -0.071 31.828 31.823 0.127 0.000 1.407 127 V HN 0.310 nan 8.190 nan 0.000 0.527 128 V N 0.439 120.246 119.914 -0.178 0.000 2.919 128 V HA 0.524 4.644 4.120 0.000 0.000 0.316 128 V C 0.072 175.785 176.094 -0.636 0.000 1.077 128 V CA -0.745 61.386 62.300 -0.281 0.000 0.977 128 V CB 2.340 34.037 31.823 -0.210 0.000 1.039 128 V HN 0.653 nan 8.190 nan 0.000 0.441 129 E N 3.611 123.292 120.200 -0.866 0.000 2.338 129 E HA 0.111 4.461 4.350 0.000 0.000 0.272 129 E C -0.645 175.789 176.600 -0.276 0.000 1.029 129 E CA -0.440 55.531 56.400 -0.716 0.000 0.872 129 E CB 0.428 29.794 29.700 -0.557 0.000 1.015 129 E HN 0.832 nan 8.360 nan 0.000 0.417 130 H N 4.726 123.663 119.070 -0.222 0.000 2.819 130 H HA 0.044 4.600 4.556 0.000 0.000 0.303 130 H C 0.564 175.839 175.328 -0.089 0.000 1.058 130 H CA 0.472 56.443 56.048 -0.127 0.000 1.471 130 H CB 0.901 30.610 29.762 -0.088 0.000 1.480 130 H HN 0.617 nan 8.280 nan 0.000 0.517 131 K N 3.051 123.290 120.400 -0.269 0.000 2.057 131 K HA -0.106 4.214 4.320 0.000 0.000 0.207 131 K C 1.974 178.555 176.600 -0.033 0.000 1.049 131 K CA 1.347 57.551 56.287 -0.139 0.000 0.931 131 K CB 0.322 32.723 32.500 -0.164 0.000 0.714 131 K HN 0.310 nan 8.250 nan 0.000 0.440 132 V N 1.543 121.463 119.914 0.010 0.000 2.346 132 V HA -0.136 3.985 4.120 0.000 0.000 0.244 132 V C 1.807 178.012 176.094 0.185 0.000 1.037 132 V CA 1.530 63.907 62.300 0.128 0.000 1.029 132 V CB -0.238 31.688 31.823 0.171 0.000 0.663 132 V HN 0.233 nan 8.190 nan 0.000 0.454 133 E N 0.484 120.894 120.200 0.351 0.000 2.502 133 E HA 0.077 4.427 4.350 0.000 0.000 0.194 133 E C 1.275 177.929 176.600 0.090 0.000 1.062 133 E CA 0.778 57.244 56.400 0.109 0.000 0.867 133 E CB -0.596 29.047 29.700 -0.096 0.000 0.888 133 E HN 0.678 nan 8.360 nan 0.000 0.510 134 K N 0.935 121.400 120.400 0.108 0.000 3.257 134 K HA -0.210 4.110 4.320 0.000 0.000 0.270 134 K C 0.294 176.936 176.600 0.070 0.000 0.984 134 K CA 1.655 57.980 56.287 0.063 0.000 0.739 134 K CB -2.717 29.812 32.500 0.048 0.000 1.351 134 K HN 0.552 nan 8.250 nan 0.000 0.463 135 M N -3.214 116.432 119.600 0.076 0.000 2.694 135 M HA 0.614 5.094 4.480 0.000 0.000 0.276 135 M C -0.877 175.475 176.300 0.087 0.000 1.167 135 M CA -1.205 54.163 55.300 0.113 0.000 0.849 135 M CB 1.111 33.787 32.600 0.126 0.000 1.705 135 M HN 0.210 nan 8.290 nan 0.000 0.504 136 Y N 1.219 121.562 120.300 0.071 0.000 2.620 136 Y HA 0.122 4.673 4.550 0.000 0.000 0.330 136 Y C 1.579 177.445 175.900 -0.057 0.000 1.186 136 Y CA 0.414 58.524 58.100 0.017 0.000 1.467 136 Y CB 0.951 39.441 38.460 0.051 0.000 1.262 136 Y HN 0.535 nan 8.280 nan 0.000 0.550 137 V N 5.532 125.446 119.914 -0.001 0.000 2.277 137 V HA -0.323 3.797 4.120 0.000 0.000 0.253 137 V C -0.803 175.235 176.094 -0.094 0.000 1.067 137 V CA 2.168 64.439 62.300 -0.048 0.000 1.047 137 V CB -1.574 30.203 31.823 -0.077 0.000 0.649 137 V HN 0.699 nan 8.190 nan 0.000 0.447 138 P HA -0.143 nan 4.420 nan 0.000 0.215 138 P C 1.660 178.919 177.300 -0.069 0.000 1.157 138 P CA 2.062 64.988 63.100 -0.291 0.000 0.868 138 P CB -0.202 30.897 31.700 -1.002 0.000 0.788 139 A N -1.290 121.474 122.820 -0.094 0.000 2.067 139 A HA -0.140 4.180 4.320 0.000 0.000 0.219 139 A C 2.051 179.803 177.584 0.279 0.000 1.158 139 A CA 1.130 53.403 52.037 0.394 0.000 0.661 139 A CB -1.467 17.809 19.000 0.460 0.000 0.801 139 A HN 0.153 nan 8.150 nan 0.000 0.452 140 L N 0.485 121.766 121.223 0.096 0.000 2.034 140 L HA 0.017 4.357 4.340 0.000 0.000 0.203 140 L C 2.197 179.020 176.870 -0.078 0.000 1.074 140 L CA 2.099 56.935 54.840 -0.006 0.000 0.748 140 L CB -0.468 41.528 42.059 -0.105 0.000 0.905 140 L HN 0.531 nan 8.230 nan 0.000 0.439 141 I N -4.221 116.275 120.570 -0.124 0.000 3.176 141 I HA -0.073 4.097 4.170 0.000 0.000 0.275 141 I C 1.286 177.133 176.117 -0.450 0.000 1.298 141 I CA 1.186 62.316 61.300 -0.284 0.000 1.445 141 I CB -0.417 37.379 38.000 -0.339 0.000 1.075 141 I HN 0.156 nan 8.210 nan 0.000 0.482 142 F N 1.214 121.039 119.950 -0.209 0.000 2.727 142 F HA 0.415 4.942 4.527 -0.000 0.000 0.302 142 F C 2.216 177.642 175.800 -0.623 0.000 1.107 142 F CA 0.462 58.255 58.000 -0.345 0.000 1.277 142 F CB 0.833 39.681 39.000 -0.253 0.000 1.079 142 F HN 0.061 nan 8.300 nan 0.000 0.594 143 G N -1.599 107.062 108.800 -0.231 0.000 2.833 143 G HA2 0.115 4.075 3.960 0.000 0.000 0.214 143 G HA3 0.115 4.075 3.960 0.000 0.000 0.214 143 G C 0.381 175.234 174.900 -0.078 0.000 1.075 143 G CA 0.074 45.040 45.100 -0.223 0.000 0.799 143 G HN -0.067 nan 8.290 nan 0.000 0.541 144 Q N 0.967 120.720 119.800 -0.078 0.000 2.333 144 Q HA 0.440 4.780 4.340 0.000 0.000 0.265 144 Q C -0.082 175.844 176.000 -0.124 0.000 0.989 144 Q CA -0.395 55.366 55.803 -0.071 0.000 0.842 144 Q CB 2.433 31.143 28.738 -0.047 0.000 1.262 144 Q HN 0.214 nan 8.270 nan 0.000 0.451 145 L N 2.491 123.646 121.223 -0.113 0.000 2.492 145 L HA -0.009 4.331 4.340 0.000 0.000 0.280 145 L C 0.973 177.741 176.870 -0.170 0.000 1.240 145 L CA -0.018 54.736 54.840 -0.143 0.000 0.831 145 L CB 0.061 42.067 42.059 -0.089 0.000 1.100 145 L HN 0.664 nan 8.230 nan 0.000 0.505 146 L N 0.597 121.654 121.223 -0.277 0.000 3.660 146 L HA -0.193 4.147 4.340 0.000 0.000 0.440 146 L C -0.212 176.675 176.870 0.029 0.000 1.262 146 L CA 0.223 54.953 54.840 -0.184 0.000 0.837 146 L CB -2.375 39.571 42.059 -0.187 0.000 1.689 146 L HN 0.851 nan 8.230 nan 0.000 0.890 147 T N -2.817 111.698 114.554 -0.066 0.000 2.848 147 T HA 0.738 5.088 4.350 0.000 0.000 0.285 147 T C -0.208 174.287 174.700 -0.341 0.000 0.995 147 T CA -0.224 61.815 62.100 -0.102 0.000 0.970 147 T CB 2.802 71.563 68.868 -0.179 0.000 0.976 147 T HN 0.281 nan 8.240 nan 0.000 0.441 148 S N 0.867 116.252 115.700 -0.525 0.000 2.587 148 S HA 0.600 5.070 4.470 0.000 0.000 0.269 148 S C 0.244 174.532 174.600 -0.519 0.000 1.154 148 S CA -0.112 57.633 58.200 -0.759 0.000 0.824 148 S CB 1.286 63.590 63.200 -1.493 0.000 1.118 148 S HN 1.197 nan 8.310 nan 0.000 0.462 149 S N 1.326 116.798 115.700 -0.380 0.000 2.578 149 S HA 0.332 4.802 4.470 0.000 0.000 0.231 149 S C 0.099 174.590 174.600 -0.182 0.000 0.994 149 S CA -0.434 57.640 58.200 -0.210 0.000 0.956 149 S CB -0.300 62.808 63.200 -0.153 0.000 0.870 149 S HN 0.587 nan 8.310 nan 0.000 0.494 150 N N 0.745 119.276 118.700 -0.282 0.000 2.282 150 N HA 0.226 4.966 4.740 0.000 0.000 0.240 150 N C -0.581 174.888 175.510 -0.068 0.000 1.182 150 N CA -0.040 52.913 53.050 -0.163 0.000 0.874 150 N CB 0.162 38.552 38.487 -0.162 0.000 1.126 150 N HN 0.330 nan 8.380 nan 0.000 0.516 151 Y N 0.614 120.889 120.300 -0.043 0.000 2.546 151 Y HA 0.088 4.638 4.550 0.000 0.000 0.287 151 Y C 0.751 176.636 175.900 -0.025 0.000 1.158 151 Y CA -0.266 57.811 58.100 -0.038 0.000 1.307 151 Y CB 0.104 38.534 38.460 -0.050 0.000 1.036 151 Y HN -0.045 nan 8.280 nan 0.000 0.532 152 D N 1.018 121.492 120.400 0.123 0.000 2.467 152 D HA 0.116 4.756 4.640 0.000 0.000 0.220 152 D C -0.681 175.648 176.300 0.047 0.000 1.103 152 D CA -0.265 53.777 54.000 0.070 0.000 0.886 152 D CB 0.307 41.136 40.800 0.048 0.000 1.025 152 D HN 0.014 nan 8.370 nan 0.000 0.514 158 V N 0.140 120.034 119.914 -0.033 0.000 2.219 158 V HA 0.657 4.777 4.120 0.000 0.000 0.267 158 V C 0.324 176.383 176.094 -0.060 0.000 1.266 158 V CA 0.387 62.651 62.300 -0.059 0.000 1.270 158 V CB -0.518 31.251 31.823 -0.090 0.000 1.356 158 V HN 1.241 nan 8.190 nan 0.000 0.490 159 T N -1.399 113.129 114.554 -0.043 0.000 2.927 159 T HA 0.701 5.051 4.350 0.000 0.000 0.286 159 T C 1.142 175.831 174.700 -0.018 0.000 1.040 159 T CA 0.090 62.166 62.100 -0.041 0.000 1.010 159 T CB 1.760 70.599 68.868 -0.047 0.000 1.177 159 T HN 0.422 nan 8.240 nan 0.000 0.546 160 G N -0.616 108.172 108.800 -0.019 0.000 2.623 160 G HA2 0.400 4.360 3.960 0.000 0.000 0.214 160 G HA3 0.400 4.360 3.960 0.000 0.000 0.214 160 G C 0.702 175.604 174.900 0.004 0.000 1.138 160 G CA -0.040 45.065 45.100 0.008 0.000 0.794 160 G HN 1.078 nan 8.290 nan 0.000 0.535 161 G N -1.656 107.125 108.800 -0.032 0.000 2.372 161 G HA2 0.523 4.483 3.960 0.000 0.000 0.283 161 G HA3 0.523 4.483 3.960 0.000 0.000 0.283 161 G C 0.308 175.186 174.900 -0.036 0.000 1.177 161 G CA 0.561 45.629 45.100 -0.053 0.000 0.842 161 G HN 0.624 nan 8.290 nan 0.000 0.503 162 R N 0.433 120.923 120.500 -0.018 0.000 2.470 162 R HA 0.061 4.401 4.340 0.000 0.000 0.147 162 R C 1.599 177.942 176.300 0.072 0.000 0.919 162 R CA 1.095 57.208 56.100 0.022 0.000 2.076 162 R CB -0.967 29.382 30.300 0.081 0.000 1.612 162 R HN 0.717 nan 8.270 nan 0.000 0.505 163 N N -0.888 117.864 118.700 0.087 0.000 2.336 163 N HA 0.262 5.002 4.740 0.000 0.000 0.177 163 N C 1.445 177.022 175.510 0.112 0.000 1.018 163 N CA 1.041 54.200 53.050 0.181 0.000 0.878 163 N CB 0.474 39.114 38.487 0.255 0.000 0.997 163 N HN 0.945 nan 8.380 nan 0.000 0.433 164 G N -1.097 107.643 108.800 -0.100 0.000 2.142 164 G HA2 -0.300 3.660 3.960 0.000 0.000 0.225 164 G HA3 -0.300 3.660 3.960 0.000 0.000 0.225 164 G C 0.045 174.811 174.900 -0.223 0.000 1.015 164 G CA 0.446 45.394 45.100 -0.254 0.000 0.716 164 G HN 0.497 nan 8.290 nan 0.000 0.508 165 Y N -0.575 119.688 120.300 -0.063 0.000 2.607 165 Y HA 0.279 4.829 4.550 0.000 0.000 0.276 165 Y C 2.855 178.689 175.900 -0.110 0.000 1.117 165 Y CA 0.818 58.884 58.100 -0.057 0.000 1.273 165 Y CB -0.042 38.434 38.460 0.028 0.000 1.282 165 Y HN 0.302 nan 8.280 nan 0.000 0.514 166 G N 1.182 110.014 108.800 0.054 0.000 2.855 166 G HA2 -0.474 3.486 3.960 0.000 0.000 0.227 166 G HA3 -0.474 3.486 3.960 0.000 0.000 0.227 166 G C 1.869 176.712 174.900 -0.095 0.000 1.245 166 G CA 1.990 47.066 45.100 -0.039 0.000 0.781 166 G HN 0.468 nan 8.290 nan 0.000 0.666 167 A N 0.131 122.845 122.820 -0.177 0.000 1.903 167 A HA -0.182 4.138 4.320 0.000 0.000 0.219 167 A C 2.376 179.785 177.584 -0.293 0.000 1.191 167 A CA 2.848 54.778 52.037 -0.178 0.000 0.638 167 A CB -0.476 18.242 19.000 -0.470 0.000 0.823 167 A HN 0.405 nan 8.150 nan 0.000 0.451 168 K N -0.188 120.036 120.400 -0.294 0.000 2.097 168 K HA 0.081 4.401 4.320 0.000 0.000 0.205 168 K C 1.784 178.250 176.600 -0.224 0.000 1.050 168 K CA 1.007 57.096 56.287 -0.330 0.000 0.938 168 K CB -0.483 31.887 32.500 -0.216 0.000 0.718 168 K HN 0.528 nan 8.250 nan 0.000 0.442 169 L N -0.044 121.141 121.223 -0.063 0.000 2.042 169 L HA -0.281 4.059 4.340 0.000 0.000 0.210 169 L C 2.530 179.470 176.870 0.118 0.000 1.076 169 L CA 1.138 56.022 54.840 0.073 0.000 0.749 169 L CB -0.577 41.531 42.059 0.082 0.000 0.893 169 L HN 0.360 nan 8.230 nan 0.000 0.432 170 C N 0.168 119.443 119.300 -0.042 0.000 2.446 170 C HA -0.152 4.308 4.460 0.000 0.000 0.277 170 C C 2.795 177.720 174.990 -0.109 0.000 1.275 170 C CA 1.152 60.151 59.018 -0.031 0.000 1.727 170 C CB -0.983 26.691 27.740 -0.111 0.000 2.010 170 C HN 0.588 nan 8.230 nan 0.000 0.486 171 N N 1.214 119.508 118.700 -0.678 0.000 2.043 171 N HA -0.113 4.627 4.740 0.000 0.000 0.193 171 N C 1.638 176.964 175.510 -0.307 0.000 1.037 171 N CA 1.983 54.451 53.050 -0.969 0.000 0.851 171 N CB -0.481 37.151 38.487 -1.424 0.000 1.027 171 N HN 0.421 nan 8.380 nan 0.000 0.422 172 I N 0.111 120.519 120.570 -0.269 0.000 2.248 172 I HA -0.239 3.931 4.170 0.000 0.000 0.248 172 I C 0.912 176.782 176.117 -0.411 0.000 1.107 172 I CA 1.073 62.189 61.300 -0.306 0.000 1.373 172 I CB -1.238 36.549 38.000 -0.356 0.000 1.055 172 I HN 0.029 nan 8.210 nan 0.000 0.418 173 F N 0.657 120.611 119.950 0.006 0.000 2.798 173 F HA 0.211 4.737 4.527 -0.000 0.000 0.291 173 F C 0.758 176.678 175.800 0.199 0.000 1.174 173 F CA 0.000 58.048 58.000 0.080 0.000 1.392 173 F CB -0.015 39.100 39.000 0.191 0.000 0.966 173 F HN -0.191 nan 8.300 nan 0.000 0.509 174 S N -0.935 114.913 115.700 0.247 0.000 2.536 174 S HA 0.231 4.701 4.470 0.000 0.000 0.287 174 S C 1.017 175.751 174.600 0.224 0.000 1.101 174 S CA -0.529 57.874 58.200 0.338 0.000 0.950 174 S CB 1.623 65.132 63.200 0.515 0.000 1.056 174 S HN 0.346 nan 8.310 nan 0.000 0.481 175 T N -1.238 113.443 114.554 0.212 0.000 3.023 175 T HA 0.278 4.628 4.350 0.000 0.000 0.266 175 T C 0.512 175.322 174.700 0.184 0.000 1.093 175 T CA 0.781 62.972 62.100 0.152 0.000 1.129 175 T CB -0.373 68.568 68.868 0.121 0.000 0.899 175 T HN 0.770 nan 8.240 nan 0.000 0.491 176 K N 0.466 121.017 120.400 0.251 0.000 2.619 176 K HA 0.615 4.935 4.320 0.000 0.000 0.251 176 K C -1.772 175.068 176.600 0.399 0.000 0.987 176 K CA -0.888 55.562 56.287 0.273 0.000 0.844 176 K CB 0.693 33.300 32.500 0.179 0.000 1.237 176 K HN 0.343 nan 8.250 nan 0.000 0.447 177 F N 2.513 122.633 119.950 0.284 0.000 2.500 177 F HA 0.536 5.063 4.527 -0.000 0.000 0.349 177 F C -0.318 175.697 175.800 0.359 0.000 1.127 177 F CA -0.316 57.869 58.000 0.309 0.000 0.998 177 F CB 1.943 41.076 39.000 0.222 0.000 1.237 177 F HN 0.443 nan 8.300 nan 0.000 0.439 178 T N 5.771 120.351 114.554 0.043 0.000 2.794 178 T HA 0.554 4.904 4.350 0.000 0.000 0.280 178 T C -0.729 173.920 174.700 -0.085 0.000 0.987 178 T CA -0.530 61.624 62.100 0.089 0.000 0.993 178 T CB 1.596 70.491 68.868 0.045 0.000 0.939 178 T HN 0.281 nan 8.240 nan 0.000 0.449 179 V N 3.400 123.383 119.914 0.115 0.000 2.459 179 V HA 0.546 4.666 4.120 0.000 0.000 0.295 179 V C -0.064 176.073 176.094 0.071 0.000 1.029 179 V CA -0.681 61.590 62.300 -0.049 0.000 0.874 179 V CB 1.665 33.434 31.823 -0.091 0.000 0.985 179 V HN 0.896 nan 8.190 nan 0.000 0.438 180 E N 2.491 122.686 120.200 -0.008 0.000 2.260 180 E HA 0.623 4.973 4.350 0.000 0.000 0.266 180 E C -1.315 175.263 176.600 -0.036 0.000 0.887 180 E CA -0.319 56.115 56.400 0.057 0.000 0.777 180 E CB 2.128 31.893 29.700 0.109 0.000 1.205 180 E HN 0.678 nan 8.360 nan 0.000 0.414 181 T N 2.070 116.560 114.554 -0.106 0.000 2.956 181 T HA 0.718 5.068 4.350 0.000 0.000 0.312 181 T C -1.801 172.586 174.700 -0.521 0.000 1.151 181 T CA -0.284 61.611 62.100 -0.342 0.000 1.024 181 T CB 1.347 70.083 68.868 -0.221 0.000 1.140 181 T HN 0.489 nan 8.240 nan 0.000 0.473 182 A N 2.658 124.932 122.820 -0.910 0.000 2.330 182 A HA 0.766 5.086 4.320 0.000 0.000 0.313 182 A C -0.244 176.951 177.584 -0.647 0.000 1.124 182 A CA -0.645 50.739 52.037 -1.088 0.000 0.774 182 A CB 1.530 19.212 19.000 -2.196 0.000 1.198 182 A HN 0.718 nan 8.150 nan 0.000 0.465 183 S N 1.495 117.013 115.700 -0.303 0.000 2.530 183 S HA 0.347 4.817 4.470 0.000 0.000 0.322 183 S C 0.962 175.704 174.600 0.237 0.000 1.085 183 S CA -0.632 57.569 58.200 0.002 0.000 1.096 183 S CB 0.744 63.990 63.200 0.077 0.000 0.988 183 S HN 0.785 nan 8.310 nan 0.000 0.466 184 R N 3.058 123.741 120.500 0.304 0.000 2.119 184 R HA 0.027 4.367 4.340 0.000 0.000 0.222 184 R C 1.874 178.285 176.300 0.184 0.000 1.088 184 R CA 1.290 57.587 56.100 0.330 0.000 0.984 184 R CB -0.142 30.307 30.300 0.247 0.000 0.884 184 R HN 0.863 nan 8.270 nan 0.000 0.447 185 E N -0.482 119.818 120.200 0.166 0.000 2.153 185 E HA -0.206 4.144 4.350 0.000 0.000 0.194 185 E C 0.266 176.810 176.600 -0.094 0.000 0.988 185 E CA 1.147 57.576 56.400 0.049 0.000 0.811 185 E CB 0.083 29.840 29.700 0.096 0.000 0.746 185 E HN 0.423 nan 8.360 nan 0.000 0.466 186 Y N -0.723 119.618 120.300 0.068 0.000 2.607 186 Y HA 0.253 4.803 4.550 0.000 0.000 0.266 186 Y C 1.155 177.115 175.900 0.100 0.000 1.178 186 Y CA 0.517 58.659 58.100 0.071 0.000 1.226 186 Y CB 0.572 39.072 38.460 0.067 0.000 1.144 186 Y HN 0.059 nan 8.280 nan 0.000 0.528 187 K N -0.865 119.654 120.400 0.199 0.000 2.971 187 K HA -0.186 4.134 4.320 0.000 0.000 0.265 187 K C 0.204 176.945 176.600 0.236 0.000 1.052 187 K CA 1.865 58.264 56.287 0.187 0.000 0.780 187 K CB -2.660 29.901 32.500 0.102 0.000 1.214 187 K HN 0.639 nan 8.250 nan 0.000 0.478 188 K N -0.479 120.081 120.400 0.267 0.000 2.509 188 K HA 0.936 5.256 4.320 0.000 0.000 0.266 188 K C -0.059 176.613 176.600 0.120 0.000 0.987 188 K CA -0.268 56.150 56.287 0.217 0.000 0.868 188 K CB 1.170 33.787 32.500 0.196 0.000 1.421 188 K HN 1.247 nan 8.250 nan 0.000 0.444 189 M N 0.013 119.642 119.600 0.048 0.000 2.591 189 M HA 0.844 5.324 4.480 0.000 0.000 0.306 189 M C -0.819 175.475 176.300 -0.010 0.000 1.190 189 M CA -0.822 54.405 55.300 -0.121 0.000 0.889 189 M CB 2.031 34.481 32.600 -0.250 0.000 1.728 189 M HN 0.693 nan 8.290 nan 0.000 0.458 190 F N 1.572 121.403 119.950 -0.198 0.000 2.532 190 F HA 0.774 5.301 4.527 -0.000 0.000 0.321 190 F C -1.193 174.527 175.800 -0.133 0.000 1.089 190 F CA -0.392 57.510 58.000 -0.163 0.000 0.926 190 F CB 1.710 40.627 39.000 -0.138 0.000 1.168 190 F HN 0.830 nan 8.300 nan 0.000 0.459 191 K N 5.048 124.931 120.400 -0.862 0.000 2.535 191 K HA 0.434 4.754 4.320 0.000 0.000 0.251 191 K C -2.034 174.026 176.600 -0.901 0.000 0.942 191 K CA -0.550 55.368 56.287 -0.614 0.000 0.798 191 K CB 1.888 34.223 32.500 -0.274 0.000 1.267 191 K HN 0.857 nan 8.250 nan 0.000 0.434 192 Q N 2.078 121.550 119.800 -0.546 0.000 2.352 192 Q HA 0.334 4.674 4.340 0.000 0.000 0.270 192 Q C -1.764 174.100 176.000 -0.228 0.000 1.006 192 Q CA -0.599 54.905 55.803 -0.499 0.000 0.880 192 Q CB 2.447 30.792 28.738 -0.654 0.000 1.392 192 Q HN 0.604 nan 8.270 nan 0.000 0.401 193 T N 2.924 117.315 114.554 -0.272 0.000 2.823 193 T HA 0.531 4.881 4.350 0.000 0.000 0.279 193 T C -1.197 173.439 174.700 -0.108 0.000 0.998 193 T CA -0.396 61.689 62.100 -0.025 0.000 0.994 193 T CB 0.601 69.461 68.868 -0.013 0.000 0.960 193 T HN 0.326 nan 8.240 nan 0.000 0.448 194 W N 2.435 123.834 121.300 0.165 0.000 2.647 194 W HA 0.681 5.341 4.660 -0.000 0.000 0.353 194 W C -0.410 176.187 176.519 0.130 0.000 1.080 194 W CA -0.769 56.664 57.345 0.147 0.000 1.208 194 W CB 1.838 31.408 29.460 0.183 0.000 1.396 194 W HN 0.471 nan 8.180 nan 0.000 0.573 195 M N 0.622 120.393 119.600 0.286 0.000 2.664 195 M HA 0.192 4.672 4.480 0.000 0.000 0.279 195 M C -0.750 175.634 176.300 0.139 0.000 1.275 195 M CA -0.524 54.888 55.300 0.188 0.000 0.829 195 M CB 1.333 33.998 32.600 0.108 0.000 1.727 195 M HN 0.225 nan 8.290 nan 0.000 0.459 196 D N 2.136 122.594 120.400 0.097 0.000 3.091 196 D HA -0.180 4.460 4.640 0.000 0.000 0.215 196 D C -0.710 175.598 176.300 0.012 0.000 1.214 196 D CA 0.966 54.993 54.000 0.046 0.000 0.870 196 D CB -1.195 39.623 40.800 0.030 0.000 0.874 196 D HN 0.937 nan 8.370 nan 0.000 0.393 197 N N 0.414 119.104 118.700 -0.017 0.000 2.707 197 N HA -0.287 4.453 4.740 0.000 0.000 0.253 197 N C 1.062 176.518 175.510 -0.091 0.000 0.998 197 N CA 1.045 54.025 53.050 -0.117 0.000 0.751 197 N CB -0.943 37.412 38.487 -0.221 0.000 0.920 197 N HN 0.743 nan 8.380 nan 0.000 0.539 198 M N -2.928 116.676 119.600 0.006 0.000 2.818 198 M HA -0.255 4.225 4.480 0.000 0.000 0.194 198 M C 1.134 177.492 176.300 0.097 0.000 0.586 198 M CA 1.224 56.566 55.300 0.069 0.000 0.664 198 M CB -1.165 31.375 32.600 -0.100 0.000 2.418 198 M HN 0.587 nan 8.290 nan 0.000 0.517 199 G N 0.110 108.951 108.800 0.068 0.000 2.404 199 G HA2 0.277 4.237 3.960 0.000 0.000 0.213 199 G HA3 0.277 4.237 3.960 0.000 0.000 0.213 199 G C 0.484 175.430 174.900 0.075 0.000 1.189 199 G CA 0.826 45.955 45.100 0.049 0.000 0.796 199 G HN 0.701 nan 8.290 nan 0.000 0.532 200 R N -0.374 120.175 120.500 0.082 0.000 2.589 200 R HA 0.860 5.200 4.340 0.000 0.000 0.293 200 R C -0.491 175.834 176.300 0.041 0.000 0.963 200 R CA -0.157 55.974 56.100 0.051 0.000 0.905 200 R CB 1.101 31.414 30.300 0.023 0.000 1.144 200 R HN 0.911 nan 8.270 nan 0.000 0.459 201 A N 1.014 123.796 122.820 -0.063 0.000 2.365 201 A HA 0.829 5.149 4.320 0.000 0.000 0.318 201 A C 0.655 178.081 177.584 -0.262 0.000 1.091 201 A CA -0.214 51.643 52.037 -0.301 0.000 0.763 201 A CB 1.492 20.207 19.000 -0.475 0.000 1.248 201 A HN 1.480 nan 8.150 nan 0.000 0.442 202 G N -0.064 108.548 108.800 -0.313 0.000 2.588 202 G HA2 0.532 4.492 3.960 0.000 0.000 0.278 202 G HA3 0.532 4.492 3.960 0.000 0.000 0.278 202 G C 0.236 174.983 174.900 -0.255 0.000 1.307 202 G CA 0.310 45.276 45.100 -0.225 0.000 1.016 202 G HN 1.243 nan 8.290 nan 0.000 0.503 203 E N -0.466 119.616 120.200 -0.197 0.000 2.316 203 E HA 0.444 4.794 4.350 0.000 0.000 0.275 203 E C 0.539 176.986 176.600 -0.255 0.000 1.029 203 E CA -0.510 55.778 56.400 -0.187 0.000 0.871 203 E CB 0.600 30.220 29.700 -0.133 0.000 1.022 203 E HN 0.638 nan 8.360 nan 0.000 0.418 204 M N 1.566 121.005 119.600 -0.269 0.000 2.219 204 M HA 0.218 4.699 4.480 0.000 0.000 0.307 204 M C -0.284 175.797 176.300 -0.365 0.000 1.116 204 M CA 0.814 55.883 55.300 -0.385 0.000 1.181 204 M CB 0.403 32.842 32.600 -0.269 0.000 1.410 204 M HN 0.637 nan 8.290 nan 0.000 0.454 205 E N 3.222 123.122 120.200 -0.500 0.000 2.263 205 E HA 0.528 4.878 4.350 0.000 0.000 0.268 205 E C -1.706 174.691 176.600 -0.339 0.000 0.884 205 E CA -0.554 55.637 56.400 -0.347 0.000 0.766 205 E CB 2.148 31.671 29.700 -0.296 0.000 1.196 205 E HN 0.614 nan 8.360 nan 0.000 0.416 206 L N 2.399 123.496 121.223 -0.211 0.000 2.370 206 L HA 0.646 4.986 4.340 0.000 0.000 0.266 206 L C -0.519 176.317 176.870 -0.056 0.000 1.002 206 L CA -0.748 54.006 54.840 -0.144 0.000 0.818 206 L CB 1.888 43.845 42.059 -0.170 0.000 1.325 206 L HN 0.347 nan 8.230 nan 0.000 0.418 207 K N 1.807 122.208 120.400 0.002 0.000 2.556 207 K HA 0.505 4.825 4.320 0.000 0.000 0.274 207 K C -2.812 173.851 176.600 0.106 0.000 0.966 207 K CA -1.769 54.546 56.287 0.047 0.000 0.865 207 K CB 2.465 34.998 32.500 0.053 0.000 1.444 207 K HN 0.175 nan 8.250 nan 0.000 0.433 208 P HA 0.192 nan 4.420 nan 0.000 0.272 208 P C -1.406 176.029 177.300 0.225 0.000 1.223 208 P CA -0.122 63.061 63.100 0.137 0.000 0.784 208 P CB 0.352 32.102 31.700 0.083 0.000 0.923 209 F N 2.370 122.348 119.950 0.047 0.000 2.588 209 F HA 0.461 4.988 4.527 -0.000 0.000 0.314 209 F C -0.136 175.692 175.800 0.047 0.000 1.134 209 F CA -0.436 57.594 58.000 0.050 0.000 0.961 209 F CB 1.767 40.793 39.000 0.044 0.000 1.239 209 F HN 0.116 nan 8.300 nan 0.000 0.448 210 N N 2.377 120.685 118.700 -0.653 0.000 2.167 210 N HA 0.286 5.026 4.740 0.000 0.000 0.234 210 N C 0.150 175.300 175.510 -0.600 0.000 1.312 210 N CA 0.376 53.165 53.050 -0.435 0.000 0.861 210 N CB 0.936 39.301 38.487 -0.204 0.000 1.217 210 N HN 0.796 nan 8.380 nan 0.000 0.504 211 G N -0.787 107.225 108.800 -1.313 0.000 2.641 211 G HA2 0.513 4.473 3.960 0.000 0.000 0.239 211 G HA3 0.513 4.473 3.960 0.000 0.000 0.239 211 G C -0.481 174.310 174.900 -0.181 0.000 1.402 211 G CA -0.077 44.601 45.100 -0.702 0.000 1.046 211 G HN 0.251 nan 8.290 nan 0.000 0.565 212 E N 0.064 120.385 120.200 0.203 0.000 2.289 212 E HA 0.425 4.775 4.350 0.000 0.000 0.278 212 E C -0.460 176.463 176.600 0.540 0.000 1.032 212 E CA -0.495 56.101 56.400 0.326 0.000 0.854 212 E CB 0.248 30.096 29.700 0.247 0.000 1.046 212 E HN 0.461 nan 8.360 nan 0.000 0.409 213 D N 0.691 121.288 120.400 0.329 0.000 2.449 213 D HA 0.405 5.045 4.640 0.000 0.000 0.236 213 D C -0.116 176.195 176.300 0.018 0.000 1.149 213 D CA 1.391 55.453 54.000 0.103 0.000 0.878 213 D CB 0.057 40.868 40.800 0.019 0.000 1.198 213 D HN 0.645 nan 8.370 nan 0.000 0.446 214 Y N -2.462 117.692 120.300 -0.244 0.000 2.662 214 Y HA 0.587 5.137 4.550 0.000 0.000 0.334 214 Y C -1.524 174.111 175.900 -0.442 0.000 1.185 214 Y CA -1.081 56.722 58.100 -0.495 0.000 1.074 214 Y CB 0.837 39.033 38.460 -0.440 0.000 1.330 214 Y HN 0.182 nan 8.280 nan 0.000 0.458 215 T N 2.291 116.629 114.554 -0.360 0.000 2.971 215 T HA 0.513 4.863 4.350 0.000 0.000 0.304 215 T C -1.788 172.836 174.700 -0.126 0.000 1.038 215 T CA -0.463 61.504 62.100 -0.222 0.000 1.007 215 T CB 1.232 69.981 68.868 -0.197 0.000 1.055 215 T HN 0.941 nan 8.240 nan 0.000 0.451 216 C N 4.397 123.711 119.300 0.024 0.000 2.397 216 C HA 0.757 5.217 4.460 0.000 0.000 0.325 216 C C -1.243 173.743 174.990 -0.007 0.000 1.201 216 C CA -0.736 58.341 59.018 0.099 0.000 1.377 216 C CB -0.781 27.123 27.740 0.274 0.000 2.038 216 C HN 0.837 nan 8.230 nan 0.000 0.457 217 I N 5.389 125.944 120.570 -0.026 0.000 2.359 217 I HA 0.351 4.521 4.170 0.000 0.000 0.284 217 I C 0.558 176.663 176.117 -0.020 0.000 1.018 217 I CA 0.575 61.784 61.300 -0.152 0.000 1.173 217 I CB 1.665 39.554 38.000 -0.184 0.000 1.326 217 I HN 0.603 nan 8.210 nan 0.000 0.462 218 T N 7.524 122.042 114.554 -0.059 0.000 2.795 218 T HA 0.715 5.065 4.350 0.000 0.000 0.282 218 T C -0.560 174.191 174.700 0.085 0.000 0.980 218 T CA -0.267 61.853 62.100 0.033 0.000 1.012 218 T CB 0.482 69.356 68.868 0.009 0.000 0.936 218 T HN 0.337 nan 8.240 nan 0.000 0.457 219 F N 0.414 120.330 119.950 -0.056 0.000 2.645 219 F HA 0.665 5.193 4.527 0.001 0.000 0.310 219 F C -1.000 174.876 175.800 0.128 0.000 1.102 219 F CA -1.314 56.712 58.000 0.044 0.000 0.952 219 F CB 1.663 40.731 39.000 0.113 0.000 1.326 219 F HN 0.265 nan 8.300 nan 0.000 0.456 220 Q N 2.602 122.570 119.800 0.280 0.000 2.401 220 Q HA 0.381 4.721 4.340 0.000 0.000 0.260 220 Q C -2.729 173.457 176.000 0.311 0.000 1.034 220 Q CA -2.127 53.774 55.803 0.163 0.000 0.737 220 Q CB 1.906 30.724 28.738 0.133 0.000 1.227 220 Q HN 0.314 nan 8.270 nan 0.000 0.488 221 P HA -0.135 nan 4.420 nan 0.000 0.262 221 P C -0.525 176.996 177.300 0.368 0.000 1.182 221 P CA 0.187 63.566 63.100 0.466 0.000 0.761 221 P CB 0.492 32.434 31.700 0.403 0.000 0.795 222 D N 3.629 124.259 120.400 0.383 0.000 2.517 222 D HA 0.052 4.692 4.640 0.000 0.000 0.220 222 D C 1.181 177.608 176.300 0.212 0.000 1.158 222 D CA 0.057 54.184 54.000 0.211 0.000 0.992 222 D CB -0.259 40.599 40.800 0.098 0.000 1.058 222 D HN 0.258 nan 8.370 nan 0.000 0.516 223 L N 1.436 122.818 121.223 0.266 0.000 2.261 223 L HA -0.177 4.163 4.340 0.000 0.000 0.216 223 L C 2.119 179.094 176.870 0.175 0.000 1.114 223 L CA 0.605 55.627 54.840 0.304 0.000 0.777 223 L CB -0.310 41.879 42.059 0.217 0.000 0.910 223 L HN 0.227 nan 8.230 nan 0.000 0.440 224 S N -0.553 115.193 115.700 0.078 0.000 2.428 224 S HA -0.069 4.401 4.470 0.000 0.000 0.230 224 S C 1.837 176.413 174.600 -0.039 0.000 1.014 224 S CA 0.805 59.022 58.200 0.028 0.000 0.957 224 S CB -0.017 63.192 63.200 0.015 0.000 0.784 224 S HN 0.329 nan 8.310 nan 0.000 0.499 225 K N 0.561 120.860 120.400 -0.168 0.000 2.432 225 K HA 0.125 4.445 4.320 0.000 0.000 0.196 225 K C 0.299 176.632 176.600 -0.444 0.000 1.038 225 K CA 0.675 56.770 56.287 -0.320 0.000 0.986 225 K CB -0.177 32.083 32.500 -0.400 0.000 0.782 225 K HN 0.432 nan 8.250 nan 0.000 0.485 226 F N 0.271 120.301 119.950 0.134 0.000 2.706 226 F HA 0.184 4.710 4.527 -0.001 0.000 0.313 226 F C 1.121 176.961 175.800 0.067 0.000 1.096 226 F CA -0.161 57.894 58.000 0.092 0.000 1.219 226 F CB -0.275 38.785 39.000 0.100 0.000 1.051 226 F HN -0.112 nan 8.300 nan 0.000 0.568 227 K N 0.709 121.205 120.400 0.160 0.000 3.096 227 K HA -0.230 4.090 4.320 0.000 0.000 0.266 227 K C -0.267 176.407 176.600 0.123 0.000 1.043 227 K CA 1.654 58.008 56.287 0.112 0.000 0.758 227 K CB -2.912 29.637 32.500 0.083 0.000 1.260 227 K HN 0.486 nan 8.250 nan 0.000 0.481 228 M N -0.510 119.183 119.600 0.154 0.000 2.465 228 M HA 0.508 4.988 4.480 0.000 0.000 0.316 228 M C 1.734 178.098 176.300 0.107 0.000 1.121 228 M CA 0.108 55.486 55.300 0.131 0.000 0.934 228 M CB 2.217 34.914 32.600 0.160 0.000 1.692 228 M HN 0.529 nan 8.290 nan 0.000 0.444 229 Q N 1.104 120.952 119.800 0.079 0.000 2.269 229 Q HA 0.178 4.519 4.340 0.000 0.000 0.201 229 Q C 0.808 176.847 176.000 0.064 0.000 0.946 229 Q CA 1.451 57.292 55.803 0.064 0.000 0.877 229 Q CB 0.111 28.877 28.738 0.047 0.000 0.963 229 Q HN 0.880 nan 8.270 nan 0.000 0.472 230 S N -2.629 113.111 115.700 0.067 0.000 2.703 230 S HA 0.596 5.066 4.470 0.000 0.000 0.273 230 S C -1.364 173.271 174.600 0.059 0.000 1.178 230 S CA -0.635 57.600 58.200 0.058 0.000 0.838 230 S CB 0.384 63.608 63.200 0.040 0.000 1.178 230 S HN 0.402 nan 8.310 nan 0.000 0.494 231 L N 3.227 124.474 121.223 0.041 0.000 2.358 231 L HA 0.395 4.735 4.340 0.000 0.000 0.274 231 L C -0.190 176.689 176.870 0.016 0.000 1.136 231 L CA -0.025 54.830 54.840 0.025 0.000 0.970 231 L CB -0.718 41.343 42.059 0.004 0.000 1.314 231 L HN 0.821 nan 8.230 nan 0.000 0.427 232 D N 1.478 121.892 120.400 0.024 0.000 2.384 232 D HA 0.233 4.873 4.640 0.000 0.000 0.244 232 D C 1.340 177.645 176.300 0.007 0.000 1.251 232 D CA 0.382 54.393 54.000 0.019 0.000 0.961 232 D CB 0.655 41.471 40.800 0.028 0.000 1.116 232 D HN 0.199 nan 8.370 nan 0.000 0.484 233 K N 0.275 120.679 120.400 0.006 0.000 2.074 233 K HA -0.210 4.110 4.320 0.000 0.000 0.209 233 K C 1.602 178.197 176.600 -0.008 0.000 1.048 233 K CA 2.326 58.613 56.287 0.000 0.000 0.926 233 K CB -1.272 31.228 32.500 -0.000 0.000 0.713 233 K HN 0.602 nan 8.250 nan 0.000 0.444 234 D N -0.040 120.357 120.400 -0.005 0.000 2.077 234 D HA -0.078 4.562 4.640 0.000 0.000 0.196 234 D C 1.869 178.133 176.300 -0.059 0.000 0.986 234 D CA 1.308 55.296 54.000 -0.021 0.000 0.829 234 D CB -0.382 40.431 40.800 0.020 0.000 0.983 234 D HN 0.336 nan 8.370 nan 0.000 0.453 235 I N 0.550 121.102 120.570 -0.030 0.000 2.361 235 I HA -0.190 3.980 4.170 0.000 0.000 0.251 235 I C 2.030 178.082 176.117 -0.109 0.000 1.133 235 I CA 0.850 62.109 61.300 -0.068 0.000 1.413 235 I CB -0.031 37.966 38.000 -0.006 0.000 1.073 235 I HN -0.177 nan 8.210 nan 0.000 0.424 236 V N 0.827 120.696 119.914 -0.075 0.000 2.427 236 V HA -0.209 3.911 4.120 0.000 0.000 0.248 236 V C 2.681 178.750 176.094 -0.042 0.000 1.051 236 V CA 1.599 63.852 62.300 -0.078 0.000 1.048 236 V CB -1.332 30.470 31.823 -0.035 0.000 0.666 236 V HN 0.538 nan 8.190 nan 0.000 0.456 237 A N -0.499 122.312 122.820 -0.014 0.000 1.972 237 A HA -0.117 4.203 4.320 0.000 0.000 0.219 237 A C 2.210 179.819 177.584 0.043 0.000 1.169 237 A CA 1.370 53.431 52.037 0.040 0.000 0.635 237 A CB -0.385 18.623 19.000 0.013 0.000 0.810 237 A HN 0.387 nan 8.150 nan 0.000 0.446 238 L N -0.661 120.534 121.223 -0.046 0.000 2.023 238 L HA -0.077 4.263 4.340 0.000 0.000 0.205 238 L C 2.560 179.455 176.870 0.042 0.000 1.073 238 L CA 2.013 56.822 54.840 -0.052 0.000 0.745 238 L CB -1.045 40.873 42.059 -0.236 0.000 0.900 238 L HN 0.450 nan 8.230 nan 0.000 0.435 239 M N -1.221 118.309 119.600 -0.116 0.000 2.080 239 M HA -0.215 4.265 4.480 0.000 0.000 0.260 239 M C 2.170 178.459 176.300 -0.018 0.000 1.068 239 M CA 1.453 56.549 55.300 -0.341 0.000 1.109 239 M CB -0.538 31.562 32.600 -0.833 0.000 1.342 239 M HN 0.061 nan 8.290 nan 0.000 0.405 240 V N 0.121 120.053 119.914 0.030 0.000 2.392 240 V HA -0.275 3.845 4.120 0.000 0.000 0.249 240 V C 2.440 178.680 176.094 0.244 0.000 1.059 240 V CA 1.792 64.166 62.300 0.124 0.000 1.051 240 V CB -0.894 31.006 31.823 0.129 0.000 0.658 240 V HN 0.471 nan 8.190 nan 0.000 0.455 241 R N -0.177 120.488 120.500 0.275 0.000 2.115 241 R HA -0.122 4.218 4.340 0.000 0.000 0.230 241 R C 2.492 179.038 176.300 0.409 0.000 1.111 241 R CA 0.990 57.314 56.100 0.373 0.000 0.976 241 R CB -0.115 30.393 30.300 0.346 0.000 0.870 241 R HN 0.334 nan 8.270 nan 0.000 0.445 242 R N 0.135 120.856 120.500 0.369 0.000 2.152 242 R HA -0.058 4.282 4.340 0.000 0.000 0.232 242 R C 2.022 178.485 176.300 0.271 0.000 1.117 242 R CA 1.210 57.538 56.100 0.380 0.000 0.981 242 R CB -0.618 29.976 30.300 0.490 0.000 0.870 242 R HN 0.273 nan 8.270 nan 0.000 0.451 243 A N -0.022 122.943 122.820 0.241 0.000 1.873 243 A HA -0.160 4.160 4.320 0.000 0.000 0.215 243 A C 1.914 179.490 177.584 -0.013 0.000 1.186 243 A CA 1.056 53.145 52.037 0.086 0.000 0.616 243 A CB -0.693 18.312 19.000 0.009 0.000 0.823 243 A HN 0.274 nan 8.150 nan 0.000 0.442 244 Y N 0.792 121.127 120.300 0.059 0.000 2.274 244 Y HA -0.196 4.354 4.550 -0.000 0.000 0.290 244 Y C 2.216 178.172 175.900 0.094 0.000 1.145 244 Y CA 1.513 59.678 58.100 0.108 0.000 1.203 244 Y CB -0.255 38.311 38.460 0.176 0.000 0.984 244 Y HN 0.331 nan 8.280 nan 0.000 0.533 245 D N -0.122 120.389 120.400 0.185 0.000 2.097 245 D HA -0.178 4.462 4.640 0.000 0.000 0.195 245 D C 2.181 178.218 176.300 -0.440 0.000 0.989 245 D CA 1.245 55.071 54.000 -0.290 0.000 0.827 245 D CB -0.291 40.516 40.800 0.013 0.000 0.966 245 D HN 0.181 nan 8.370 nan 0.000 0.456 246 I N 1.225 121.689 120.570 -0.177 0.000 2.226 246 I HA -0.187 3.983 4.170 0.000 0.000 0.245 246 I C 2.428 178.451 176.117 -0.157 0.000 1.100 246 I CA 0.753 61.959 61.300 -0.156 0.000 1.374 246 I CB -1.320 36.643 38.000 -0.060 0.000 1.057 246 I HN -0.104 nan 8.210 nan 0.000 0.413 247 A N 0.553 123.298 122.820 -0.125 0.000 2.019 247 A HA -0.071 4.249 4.320 0.000 0.000 0.219 247 A C 2.393 179.929 177.584 -0.081 0.000 1.164 247 A CA 1.848 53.829 52.037 -0.094 0.000 0.644 247 A CB -1.062 17.869 19.000 -0.115 0.000 0.805 247 A HN 0.465 nan 8.150 nan 0.000 0.449 248 G N -1.111 107.580 108.800 -0.180 0.000 2.719 248 G HA2 0.113 4.073 3.960 0.000 0.000 0.211 248 G HA3 0.113 4.073 3.960 0.000 0.000 0.211 248 G C 1.608 176.409 174.900 -0.166 0.000 1.140 248 G CA 1.162 46.166 45.100 -0.159 0.000 0.790 248 G HN 0.793 nan 8.290 nan 0.000 0.529 249 S N 0.145 115.616 115.700 -0.383 0.000 2.517 249 S HA 0.120 4.591 4.470 0.000 0.000 0.214 249 S C 1.179 175.643 174.600 -0.226 0.000 0.991 249 S CA 0.668 58.634 58.200 -0.389 0.000 0.906 249 S CB -0.155 62.677 63.200 -0.613 0.000 0.789 249 S HN 0.367 nan 8.310 nan 0.000 0.513 250 T N -0.664 113.798 114.554 -0.153 0.000 2.943 250 T HA 0.733 5.083 4.350 0.000 0.000 0.284 250 T C -0.510 174.160 174.700 -0.049 0.000 1.015 250 T CA -0.486 61.557 62.100 -0.094 0.000 1.042 250 T CB 1.444 70.269 68.868 -0.071 0.000 1.055 250 T HN 0.422 nan 8.240 nan 0.000 0.500 251 K N 0.872 121.254 120.400 -0.029 0.000 2.240 251 K HA 0.504 4.824 4.320 0.000 0.000 0.271 251 K C 0.100 176.707 176.600 0.012 0.000 1.018 251 K CA -0.526 55.761 56.287 0.000 0.000 0.874 251 K CB -0.468 32.037 32.500 0.007 0.000 1.098 251 K HN 0.829 nan 8.250 nan 0.000 0.458 252 D N 0.251 120.665 120.400 0.022 0.000 2.699 252 D HA -0.118 4.522 4.640 0.000 0.000 0.239 252 D C -0.827 175.493 176.300 0.034 0.000 1.136 252 D CA 1.045 55.063 54.000 0.030 0.000 0.668 252 D CB -1.515 39.304 40.800 0.032 0.000 1.060 252 D HN 0.350 nan 8.370 nan 0.000 0.429 253 V N -0.279 119.653 119.914 0.030 0.000 2.447 253 V HA 0.540 4.660 4.120 0.000 0.000 0.292 253 V C 0.704 176.828 176.094 0.049 0.000 1.021 253 V CA -0.590 61.737 62.300 0.045 0.000 0.850 253 V CB 1.813 33.652 31.823 0.027 0.000 1.005 253 V HN 0.318 nan 8.190 nan 0.000 0.426 254 K N 3.378 123.833 120.400 0.092 0.000 2.298 254 K HA 0.714 5.035 4.320 0.000 0.000 0.280 254 K C -0.574 176.106 176.600 0.135 0.000 1.032 254 K CA -0.226 56.112 56.287 0.085 0.000 0.958 254 K CB 1.299 33.902 32.500 0.171 0.000 0.978 254 K HN 0.578 nan 8.250 nan 0.000 0.472 255 V N 3.224 123.139 119.914 0.002 0.000 2.448 255 V HA 0.636 4.756 4.120 0.000 0.000 0.295 255 V C -1.011 175.041 176.094 -0.069 0.000 1.025 255 V CA -0.845 61.476 62.300 0.035 0.000 0.859 255 V CB 0.885 32.668 31.823 -0.067 0.000 0.988 255 V HN 0.757 nan 8.190 nan 0.000 0.431 256 F N 4.495 124.407 119.950 -0.065 0.000 2.492 256 F HA 0.759 5.286 4.527 -0.000 0.000 0.327 256 F C -0.237 175.511 175.800 -0.086 0.000 1.079 256 F CA -0.918 57.030 58.000 -0.088 0.000 0.967 256 F CB 1.907 40.854 39.000 -0.089 0.000 1.169 256 F HN 0.315 nan 8.300 nan 0.000 0.472 257 L N 3.916 125.169 121.223 0.051 0.000 2.406 257 L HA 0.487 4.827 4.340 0.000 0.000 0.272 257 L C -0.301 176.593 176.870 0.041 0.000 0.980 257 L CA -0.482 54.369 54.840 0.019 0.000 0.831 257 L CB 1.005 43.023 42.059 -0.068 0.000 1.253 257 L HN 0.604 nan 8.230 nan 0.000 0.406 258 N N 4.296 123.022 118.700 0.043 0.000 2.701 258 N HA -0.221 4.519 4.740 0.000 0.000 0.250 258 N C 0.995 176.525 175.510 0.034 0.000 1.046 258 N CA 1.535 54.601 53.050 0.026 0.000 0.733 258 N CB -1.123 37.376 38.487 0.020 0.000 0.973 258 N HN 1.250 nan 8.380 nan 0.000 0.541 259 G N -1.774 107.069 108.800 0.071 0.000 2.195 259 G HA2 -0.326 3.634 3.960 0.000 0.000 0.246 259 G HA3 -0.326 3.634 3.960 0.000 0.000 0.246 259 G C -0.078 174.968 174.900 0.242 0.000 0.984 259 G CA 0.261 45.426 45.100 0.109 0.000 0.633 259 G HN 0.598 nan 8.290 nan 0.000 0.525 260 N N 0.399 119.187 118.700 0.148 0.000 2.421 260 N HA 0.478 5.218 4.740 0.000 0.000 0.285 260 N C -0.175 175.187 175.510 -0.246 0.000 1.027 260 N CA -0.600 52.457 53.050 0.011 0.000 0.918 260 N CB 1.386 39.856 38.487 -0.028 0.000 1.152 260 N HN 0.259 nan 8.380 nan 0.000 0.485 261 K N 3.033 123.087 120.400 -0.577 0.000 2.322 261 K HA 0.207 4.527 4.320 0.000 0.000 0.283 261 K C -0.572 175.715 176.600 -0.522 0.000 1.042 261 K CA -0.379 55.258 56.287 -1.083 0.000 0.958 261 K CB 0.501 32.370 32.500 -1.052 0.000 0.984 261 K HN 0.442 nan 8.250 nan 0.000 0.473 262 L N 6.982 127.910 121.223 -0.492 0.000 2.367 262 L HA 0.179 4.519 4.340 0.000 0.000 0.275 262 L C -1.403 175.331 176.870 -0.227 0.000 1.129 262 L CA -1.662 52.944 54.840 -0.390 0.000 0.839 262 L CB 0.782 42.471 42.059 -0.616 0.000 1.133 262 L HN 0.622 nan 8.230 nan 0.000 0.453 263 P HA 0.074 nan 4.420 nan 0.000 0.228 263 P C -0.604 176.712 177.300 0.027 0.000 1.748 263 P CA 0.090 63.177 63.100 -0.022 0.000 0.909 263 P CB 0.020 31.735 31.700 0.024 0.000 1.882 264 V N 0.415 120.329 119.914 0.002 0.000 2.380 264 V HA 0.473 4.593 4.120 0.000 0.000 0.286 264 V C 0.435 176.544 176.094 0.025 0.000 1.015 264 V CA -0.582 61.753 62.300 0.059 0.000 0.834 264 V CB 1.398 33.305 31.823 0.140 0.000 1.009 264 V HN 0.192 nan 8.190 nan 0.000 0.428 265 K N 2.791 123.210 120.400 0.031 0.000 2.464 265 K HA 0.814 5.134 4.320 0.000 0.000 0.252 265 K C 0.360 176.991 176.600 0.052 0.000 1.000 265 K CA 0.059 56.362 56.287 0.026 0.000 0.951 265 K CB 1.179 33.686 32.500 0.012 0.000 1.183 265 K HN 1.995 nan 8.250 nan 0.000 0.445 266 G N 0.616 109.460 108.800 0.075 0.000 2.699 266 G HA2 -0.063 3.897 3.960 0.000 0.000 0.686 266 G HA3 -0.063 3.897 3.960 0.000 0.000 0.686 266 G C 0.205 175.226 174.900 0.202 0.000 1.301 266 G CA -0.030 45.144 45.100 0.124 0.000 0.816 266 G HN 1.158 nan 8.290 nan 0.000 0.595 267 F N 1.335 121.333 119.950 0.081 0.000 2.186 267 F HA 0.057 4.584 4.527 0.000 0.000 0.299 267 F C 2.669 178.575 175.800 0.177 0.000 1.090 267 F CA 2.123 60.200 58.000 0.129 0.000 1.307 267 F CB -0.103 38.974 39.000 0.127 0.000 1.019 267 F HN 0.554 nan 8.300 nan 0.000 0.489 268 R N 0.955 121.535 120.500 0.133 0.000 2.091 268 R HA -0.156 4.184 4.340 0.000 0.000 0.238 268 R C 2.347 178.572 176.300 -0.124 0.000 1.136 268 R CA 2.117 58.184 56.100 -0.054 0.000 0.959 268 R CB -1.198 29.026 30.300 -0.128 0.000 0.856 268 R HN 0.360 nan 8.270 nan 0.000 0.437 269 S N -1.022 114.656 115.700 -0.037 0.000 2.474 269 S HA -0.148 4.322 4.470 0.000 0.000 0.235 269 S C 1.900 176.494 174.600 -0.009 0.000 0.997 269 S CA 0.823 59.004 58.200 -0.032 0.000 0.949 269 S CB -0.609 62.597 63.200 0.011 0.000 0.766 269 S HN 0.518 nan 8.310 nan 0.000 0.517 270 Y N 2.343 122.573 120.300 -0.116 0.000 2.243 270 Y HA 0.097 4.647 4.550 -0.000 0.000 0.293 270 Y C 2.199 178.024 175.900 -0.125 0.000 1.124 270 Y CA 0.823 58.883 58.100 -0.068 0.000 1.159 270 Y CB -0.416 38.018 38.460 -0.044 0.000 1.008 270 Y HN 0.114 nan 8.280 nan 0.000 0.527 271 V N 0.644 120.310 119.914 -0.413 0.000 2.407 271 V HA -0.273 3.847 4.120 0.000 0.000 0.248 271 V C 1.894 177.661 176.094 -0.546 0.000 1.055 271 V CA 2.150 64.011 62.300 -0.732 0.000 1.049 271 V CB -0.641 30.545 31.823 -1.062 0.000 0.662 271 V HN 0.368 nan 8.190 nan 0.000 0.455 272 D N -0.205 119.973 120.400 -0.370 0.000 2.149 272 D HA -0.187 4.453 4.640 0.000 0.000 0.198 272 D C 2.171 178.337 176.300 -0.223 0.000 0.990 272 D CA 1.341 55.179 54.000 -0.270 0.000 0.839 272 D CB -0.286 40.404 40.800 -0.185 0.000 0.948 272 D HN 0.365 nan 8.370 nan 0.000 0.460 273 M N -0.712 118.748 119.600 -0.234 0.000 2.144 273 M HA -0.213 4.267 4.480 0.000 0.000 0.260 273 M C 1.820 177.940 176.300 -0.300 0.000 1.067 273 M CA 1.373 56.517 55.300 -0.260 0.000 1.095 273 M CB -0.311 32.089 32.600 -0.334 0.000 1.365 273 M HN 0.115 nan 8.290 nan 0.000 0.406 274 Y N -0.435 119.645 120.300 -0.368 0.000 2.337 274 Y HA -0.001 4.549 4.550 0.001 0.000 0.293 274 Y C 0.828 176.602 175.900 -0.211 0.000 1.123 274 Y CA 0.159 58.064 58.100 -0.324 0.000 1.201 274 Y CB 0.224 38.450 38.460 -0.390 0.000 1.011 274 Y HN 0.059 nan 8.280 nan 0.000 0.545 288 V N 3.848 123.715 119.914 -0.077 0.000 2.347 288 V HA 0.512 4.632 4.120 0.000 0.000 0.280 288 V C 0.574 176.631 176.094 -0.060 0.000 1.021 288 V CA -0.767 61.477 62.300 -0.094 0.000 0.847 288 V CB 1.458 33.187 31.823 -0.156 0.000 0.990 288 V HN 0.364 nan 8.190 nan 0.000 0.444 289 I N 5.212 125.749 120.570 -0.055 0.000 2.396 289 I HA 0.477 4.647 4.170 0.000 0.000 0.292 289 I C -0.028 176.190 176.117 0.168 0.000 0.999 289 I CA -0.262 60.991 61.300 -0.079 0.000 1.310 289 I CB 0.985 38.748 38.000 -0.396 0.000 1.404 289 I HN 0.661 nan 8.210 nan 0.000 0.496 290 H N 6.333 125.494 119.070 0.152 0.000 2.895 290 H HA 0.552 5.108 4.556 -0.000 0.000 0.373 290 H C -1.729 173.825 175.328 0.376 0.000 1.174 290 H CA -0.552 55.664 56.048 0.280 0.000 1.144 290 H CB 2.718 32.553 29.762 0.121 0.000 1.793 290 H HN 0.698 nan 8.280 nan 0.000 0.551 291 E N 2.798 122.794 120.200 -0.340 0.000 2.481 291 E HA 0.020 4.370 4.350 0.000 0.000 0.301 291 E C -1.685 174.723 176.600 -0.320 0.000 0.948 291 E CA -0.351 55.962 56.400 -0.144 0.000 0.804 291 E CB 1.848 31.530 29.700 -0.029 0.000 1.265 291 E HN 0.658 nan 8.360 nan 0.000 0.406 292 Q N 4.853 124.611 119.800 -0.069 0.000 2.569 292 Q HA 0.229 4.569 4.340 0.000 0.000 0.226 292 Q C 0.494 176.523 176.000 0.049 0.000 1.136 292 Q CA -0.221 55.596 55.803 0.023 0.000 0.947 292 Q CB 0.788 29.620 28.738 0.158 0.000 1.218 292 Q HN 0.528 nan 8.270 nan 0.000 0.547 293 V N 3.074 122.999 119.914 0.018 0.000 2.231 293 V HA -0.310 3.810 4.120 0.000 0.000 0.250 293 V C 0.733 176.879 176.094 0.086 0.000 1.058 293 V CA 2.434 64.749 62.300 0.024 0.000 1.022 293 V CB -0.797 31.023 31.823 -0.006 0.000 0.640 293 V HN 0.942 nan 8.190 nan 0.000 0.445 294 N N -2.510 116.277 118.700 0.145 0.000 3.364 294 N HA 0.117 4.857 4.740 0.000 0.000 0.294 294 N C 0.559 176.188 175.510 0.198 0.000 1.562 294 N CA -0.096 53.071 53.050 0.194 0.000 0.862 294 N CB 0.004 38.630 38.487 0.232 0.000 1.691 294 N HN 0.210 nan 8.380 nan 0.000 0.572 295 H N -0.915 118.209 119.070 0.089 0.000 2.560 295 H HA 0.164 4.720 4.556 0.000 0.000 0.283 295 H C 0.205 175.549 175.328 0.025 0.000 1.028 295 H CA 1.016 57.096 56.048 0.053 0.000 1.221 295 H CB 0.057 29.843 29.762 0.040 0.000 1.363 295 H HN 0.548 nan 8.280 nan 0.000 0.594 296 R N -1.361 118.968 120.500 -0.285 0.000 2.476 296 R HA 0.150 4.490 4.340 0.000 0.000 0.276 296 R C -0.735 175.310 176.300 -0.425 0.000 0.941 296 R CA -0.125 55.760 56.100 -0.359 0.000 1.088 296 R CB 0.710 30.764 30.300 -0.410 0.000 1.216 296 R HN 0.123 nan 8.270 nan 0.000 0.533 297 W N 0.611 121.832 121.300 -0.132 0.000 2.998 297 W HA 0.440 5.100 4.660 0.000 0.000 0.335 297 W C -0.556 175.898 176.519 -0.109 0.000 1.110 297 W CA -0.479 56.802 57.345 -0.107 0.000 1.230 297 W CB 1.681 31.102 29.460 -0.065 0.000 1.405 297 W HN -0.213 nan 8.180 nan 0.000 0.493 298 E N 2.049 122.296 120.200 0.078 0.000 2.291 298 E HA 0.550 4.900 4.350 0.000 0.000 0.276 298 E C -1.676 174.977 176.600 0.088 0.000 0.896 298 E CA -0.537 55.873 56.400 0.015 0.000 0.774 298 E CB 2.519 32.197 29.700 -0.036 0.000 1.227 298 E HN 0.232 nan 8.360 nan 0.000 0.413 299 V N 2.443 122.389 119.914 0.053 0.000 2.769 299 V HA 0.557 4.677 4.120 0.000 0.000 0.312 299 V C -0.486 175.729 176.094 0.202 0.000 1.061 299 V CA -0.703 61.690 62.300 0.155 0.000 0.931 299 V CB 1.944 33.754 31.823 -0.022 0.000 1.010 299 V HN 0.808 nan 8.190 nan 0.000 0.433 300 C N 4.252 123.767 119.300 0.358 0.000 2.609 300 C HA 0.800 5.260 4.460 0.000 0.000 0.313 300 C C -0.755 174.459 174.990 0.373 0.000 1.175 300 C CA -0.568 58.629 59.018 0.297 0.000 1.434 300 C CB 1.245 29.013 27.740 0.047 0.000 2.005 300 C HN 0.796 nan 8.230 nan 0.000 0.471 301 L N 2.978 124.377 121.223 0.295 0.000 2.436 301 L HA 0.867 5.207 4.340 0.000 0.000 0.268 301 L C -0.225 176.716 176.870 0.118 0.000 0.974 301 L CA 0.501 55.498 54.840 0.262 0.000 0.826 301 L CB 2.064 44.303 42.059 0.299 0.000 1.291 301 L HN 0.780 nan 8.230 nan 0.000 0.406 302 T N 3.831 118.472 114.554 0.144 0.000 2.812 302 T HA 0.521 4.871 4.350 0.000 0.000 0.294 302 T C -0.934 173.881 174.700 0.191 0.000 1.159 302 T CA -0.666 61.486 62.100 0.087 0.000 1.008 302 T CB 1.239 70.086 68.868 -0.035 0.000 1.289 302 T HN 0.784 nan 8.240 nan 0.000 0.514 303 M N 2.461 122.166 119.600 0.174 0.000 2.277 303 M HA 0.561 5.041 4.480 0.000 0.000 0.350 303 M C -0.401 176.057 176.300 0.264 0.000 1.180 303 M CA -0.249 55.172 55.300 0.201 0.000 1.103 303 M CB 1.120 33.808 32.600 0.147 0.000 1.577 303 M HN 0.548 nan 8.290 nan 0.000 0.459 304 S N 2.711 118.527 115.700 0.193 0.000 2.472 304 S HA 0.584 5.055 4.470 0.000 0.000 0.303 304 S C 0.275 174.824 174.600 -0.086 0.000 1.099 304 S CA 0.153 58.400 58.200 0.079 0.000 1.077 304 S CB 1.629 64.803 63.200 -0.044 0.000 1.031 304 S HN 0.831 nan 8.310 nan 0.000 0.487 305 E N 2.129 122.262 120.200 -0.112 0.000 2.498 305 E HA 0.313 4.663 4.350 0.000 0.000 0.203 305 E C 0.812 177.279 176.600 -0.221 0.000 1.013 305 E CA 0.406 56.694 56.400 -0.186 0.000 0.927 305 E CB -0.197 29.442 29.700 -0.101 0.000 1.012 305 E HN 0.871 nan 8.360 nan 0.000 0.482 306 K N 0.202 120.460 120.400 -0.236 0.000 3.084 306 K HA 0.644 4.964 4.320 0.000 0.000 0.210 306 K C 0.916 177.374 176.600 -0.236 0.000 1.137 306 K CA 0.345 56.486 56.287 -0.242 0.000 1.010 306 K CB -0.605 31.729 32.500 -0.277 0.000 0.806 306 K HN 1.592 nan 8.250 nan 0.000 0.460 307 G N 0.189 108.867 108.800 -0.204 0.000 2.796 307 G HA2 -0.034 3.926 3.960 0.000 0.000 0.571 307 G HA3 -0.034 3.926 3.960 0.000 0.000 0.571 307 G C -0.340 174.513 174.900 -0.077 0.000 1.370 307 G CA -0.366 44.666 45.100 -0.115 0.000 0.856 307 G HN 1.249 nan 8.290 nan 0.000 0.538 308 F N 1.520 121.405 119.950 -0.109 0.000 2.572 308 F HA 0.522 5.050 4.527 0.000 0.000 0.370 308 F C 0.860 176.563 175.800 -0.161 0.000 1.103 308 F CA 0.557 58.505 58.000 -0.087 0.000 1.286 308 F CB 0.480 39.458 39.000 -0.036 0.000 1.105 308 F HN 0.585 nan 8.300 nan 0.000 0.583 309 Q N 4.354 123.505 119.800 -1.081 0.000 2.359 309 Q HA 0.460 4.800 4.340 0.000 0.000 0.274 309 Q C -1.565 173.773 176.000 -1.104 0.000 1.074 309 Q CA -1.196 54.014 55.803 -0.989 0.000 0.810 309 Q CB 2.650 30.689 28.738 -1.166 0.000 1.342 309 Q HN 0.662 nan 8.270 nan 0.000 0.427 310 Q N 0.738 120.120 119.800 -0.696 0.000 2.320 310 Q HA 0.663 5.003 4.340 0.000 0.000 0.272 310 Q C -1.732 174.091 176.000 -0.296 0.000 1.023 310 Q CA -0.433 55.102 55.803 -0.447 0.000 0.855 310 Q CB 1.598 30.177 28.738 -0.266 0.000 1.367 310 Q HN 0.633 nan 8.270 nan 0.000 0.406 311 I N 2.690 123.059 120.570 -0.335 0.000 2.476 311 I HA 0.619 4.789 4.170 0.000 0.000 0.281 311 I C -0.905 175.117 176.117 -0.158 0.000 1.040 311 I CA -0.456 60.669 61.300 -0.292 0.000 1.094 311 I CB 1.801 39.494 38.000 -0.511 0.000 1.219 311 I HN 0.906 nan 8.210 nan 0.000 0.450 312 S N 4.923 120.430 115.700 -0.321 0.000 2.627 312 S HA 0.829 5.299 4.470 0.000 0.000 0.283 312 S C -1.018 173.114 174.600 -0.780 0.000 1.127 312 S CA -0.722 57.324 58.200 -0.256 0.000 0.863 312 S CB 2.279 65.531 63.200 0.088 0.000 1.121 312 S HN 0.266 nan 8.310 nan 0.000 0.479 313 F N -0.555 119.479 119.950 0.140 0.000 2.588 313 F HA 0.714 5.241 4.527 -0.000 0.000 0.310 313 F C -0.795 174.912 175.800 -0.154 0.000 1.082 313 F CA -0.957 57.050 58.000 0.012 0.000 0.929 313 F CB 2.395 41.370 39.000 -0.041 0.000 1.254 313 F HN 0.471 nan 8.300 nan 0.000 0.455 314 V N 2.557 122.465 119.914 -0.009 0.000 2.488 314 V HA 0.305 4.425 4.120 0.000 0.000 0.293 314 V C -0.719 175.340 176.094 -0.058 0.000 1.027 314 V CA -1.241 60.947 62.300 -0.186 0.000 0.862 314 V CB 1.417 33.060 31.823 -0.299 0.000 1.008 314 V HN 0.835 nan 8.190 nan 0.000 0.428 315 N N 3.240 121.868 118.700 -0.121 0.000 2.721 315 N HA -0.213 4.527 4.740 0.000 0.000 0.249 315 N C 0.849 176.341 175.510 -0.030 0.000 1.072 315 N CA 1.236 54.238 53.050 -0.081 0.000 0.710 315 N CB -1.244 37.213 38.487 -0.051 0.000 0.993 315 N HN 0.896 nan 8.380 nan 0.000 0.547 316 S N -2.651 113.043 115.700 -0.010 0.000 2.929 316 S HA -0.244 4.226 4.470 0.000 0.000 0.271 316 S C 0.404 175.086 174.600 0.136 0.000 1.295 316 S CA 1.054 59.266 58.200 0.019 0.000 1.277 316 S CB -1.151 62.018 63.200 -0.052 0.000 1.557 316 S HN 0.584 nan 8.310 nan 0.000 0.666 317 I N 2.035 122.684 120.570 0.132 0.000 2.496 317 I HA 0.302 4.472 4.170 0.000 0.000 0.285 317 I C 0.834 177.102 176.117 0.252 0.000 1.080 317 I CA 0.069 61.447 61.300 0.130 0.000 1.404 317 I CB 0.910 38.926 38.000 0.026 0.000 1.403 317 I HN 0.339 nan 8.210 nan 0.000 0.539 318 A N 4.736 127.731 122.820 0.292 0.000 2.539 318 A HA 0.241 4.562 4.320 0.000 0.000 0.306 318 A C 0.757 178.398 177.584 0.094 0.000 1.392 318 A CA -0.453 51.725 52.037 0.234 0.000 1.060 318 A CB -0.661 18.560 19.000 0.369 0.000 1.134 318 A HN 0.784 nan 8.150 nan 0.000 0.542 319 T N 0.799 115.371 114.554 0.029 0.000 4.309 319 T HA 0.147 4.497 4.350 0.000 0.000 0.242 319 T C 1.223 175.978 174.700 0.092 0.000 1.142 319 T CA 0.203 62.382 62.100 0.131 0.000 1.042 319 T CB -0.211 68.810 68.868 0.255 0.000 1.366 319 T HN 0.428 nan 8.240 nan 0.000 0.942 320 S N 1.508 117.252 115.700 0.073 0.000 2.392 320 S HA -0.127 4.343 4.470 0.000 0.000 0.232 320 S C 2.362 177.016 174.600 0.090 0.000 1.041 320 S CA 1.868 60.113 58.200 0.075 0.000 1.026 320 S CB -0.351 62.903 63.200 0.090 0.000 0.845 320 S HN 0.952 nan 8.310 nan 0.000 0.465 321 K N 1.009 121.476 120.400 0.111 0.000 2.437 321 K HA 0.518 4.838 4.320 0.000 0.000 0.198 321 K C 1.065 177.741 176.600 0.127 0.000 1.024 321 K CA 0.774 57.128 56.287 0.112 0.000 1.148 321 K CB -1.221 31.344 32.500 0.110 0.000 0.860 321 K HN 0.643 nan 8.250 nan 0.000 0.515 322 G N -1.244 107.636 108.800 0.134 0.000 2.498 322 G HA2 0.321 4.281 3.960 0.000 0.000 0.251 322 G HA3 0.321 4.281 3.960 0.000 0.000 0.251 322 G C 0.801 175.831 174.900 0.217 0.000 1.170 322 G CA 0.165 45.334 45.100 0.114 0.000 0.944 322 G HN 1.938 nan 8.290 nan 0.000 0.567 323 G N -2.470 106.395 108.800 0.109 0.000 2.362 323 G HA2 0.481 4.441 3.960 0.000 0.000 0.288 323 G HA3 0.481 4.441 3.960 0.000 0.000 0.288 323 G C 0.317 175.316 174.900 0.165 0.000 1.305 323 G CA 0.498 45.727 45.100 0.215 0.000 0.910 323 G HN 1.035 nan 8.290 nan 0.000 0.518 324 R N -0.177 120.488 120.500 0.275 0.000 2.235 324 R HA -0.039 4.301 4.340 0.000 0.000 0.213 324 R C 2.202 178.774 176.300 0.455 0.000 1.059 324 R CA 1.454 57.734 56.100 0.301 0.000 0.997 324 R CB -0.282 30.191 30.300 0.288 0.000 0.884 324 R HN 0.754 nan 8.270 nan 0.000 0.462 325 H N 0.170 119.410 119.070 0.284 0.000 2.389 325 H HA -0.049 4.507 4.556 -0.000 0.000 0.299 325 H C 1.990 177.563 175.328 0.408 0.000 1.081 325 H CA 1.584 57.821 56.048 0.315 0.000 1.345 325 H CB -0.762 28.992 29.762 -0.013 0.000 1.393 325 H HN 0.181 nan 8.280 nan 0.000 0.520 326 V N -0.033 119.719 119.914 -0.271 0.000 2.591 326 V HA -0.107 4.013 4.120 0.000 0.000 0.249 326 V C 1.735 177.887 176.094 0.096 0.000 1.053 326 V CA 1.608 63.860 62.300 -0.080 0.000 1.068 326 V CB -0.117 31.614 31.823 -0.154 0.000 0.689 326 V HN 0.069 nan 8.190 nan 0.000 0.462 327 D N -0.168 120.293 120.400 0.101 0.000 2.117 327 D HA -0.172 4.468 4.640 0.000 0.000 0.197 327 D C 1.972 178.373 176.300 0.167 0.000 0.987 327 D CA 1.958 56.015 54.000 0.094 0.000 0.829 327 D CB -0.421 40.431 40.800 0.087 0.000 0.961 327 D HN 0.615 nan 8.370 nan 0.000 0.460 328 Y N 1.955 122.323 120.300 0.113 0.000 2.128 328 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 328 Y C 2.197 178.112 175.900 0.024 0.000 1.154 328 Y CA 1.046 59.202 58.100 0.094 0.000 1.149 328 Y CB -0.490 38.111 38.460 0.235 0.000 0.976 328 Y HN -0.203 nan 8.280 nan 0.000 0.505 329 V N 0.026 119.943 119.914 0.005 0.000 2.302 329 V HA -0.189 3.931 4.120 0.000 0.000 0.243 329 V C 2.690 178.767 176.094 -0.027 0.000 1.036 329 V CA 1.575 63.801 62.300 -0.124 0.000 1.020 329 V CB -1.489 30.362 31.823 0.048 0.000 0.657 329 V HN 0.503 nan 8.190 nan 0.000 0.453 330 A N 0.210 123.075 122.820 0.075 0.000 1.892 330 A HA -0.297 4.023 4.320 0.000 0.000 0.218 330 A C 1.937 179.545 177.584 0.040 0.000 1.188 330 A CA 2.322 54.424 52.037 0.108 0.000 0.631 330 A CB -0.780 18.295 19.000 0.125 0.000 0.822 330 A HN 0.548 nan 8.150 nan 0.000 0.447 331 D N -0.582 119.819 120.400 0.003 0.000 2.178 331 D HA -0.139 4.501 4.640 0.000 0.000 0.201 331 D C 2.179 178.466 176.300 -0.021 0.000 0.980 331 D CA 1.385 55.378 54.000 -0.011 0.000 0.842 331 D CB -0.400 40.401 40.800 0.001 0.000 0.948 331 D HN 0.657 nan 8.370 nan 0.000 0.472 332 Q N -0.067 119.697 119.800 -0.061 0.000 2.050 332 Q HA -0.085 4.256 4.340 0.000 0.000 0.202 332 Q C 2.434 178.429 176.000 -0.009 0.000 0.980 332 Q CA 0.863 56.622 55.803 -0.074 0.000 0.840 332 Q CB -0.027 28.610 28.738 -0.167 0.000 0.898 332 Q HN 0.350 nan 8.270 nan 0.000 0.424 333 I N -0.110 120.480 120.570 0.033 0.000 2.179 333 I HA -0.265 3.905 4.170 0.000 0.000 0.242 333 I C 2.249 178.407 176.117 0.068 0.000 1.088 333 I CA 0.787 62.144 61.300 0.096 0.000 1.357 333 I CB -0.413 37.692 38.000 0.174 0.000 1.051 333 I HN 0.043 nan 8.210 nan 0.000 0.409 334 V N 0.815 120.761 119.914 0.054 0.000 2.231 334 V HA -0.352 3.768 4.120 0.000 0.000 0.248 334 V C 2.561 178.664 176.094 0.015 0.000 1.054 334 V CA 2.732 65.053 62.300 0.035 0.000 1.015 334 V CB -1.142 30.689 31.823 0.014 0.000 0.638 334 V HN 0.488 nan 8.190 nan 0.000 0.444 335 T N -0.014 114.544 114.554 0.006 0.000 2.624 335 T HA -0.308 4.042 4.350 0.000 0.000 0.268 335 T C 2.231 176.933 174.700 0.004 0.000 1.041 335 T CA 2.799 64.899 62.100 -0.001 0.000 1.159 335 T CB -0.554 68.310 68.868 -0.007 0.000 0.863 335 T HN 0.690 nan 8.240 nan 0.000 0.434 336 K N 1.081 121.489 120.400 0.014 0.000 2.097 336 K HA 0.104 4.424 4.320 0.000 0.000 0.206 336 K C 2.298 178.908 176.600 0.018 0.000 1.049 336 K CA 1.278 57.576 56.287 0.019 0.000 0.933 336 K CB -1.152 31.368 32.500 0.033 0.000 0.717 336 K HN 0.451 nan 8.250 nan 0.000 0.442 337 L N 0.122 121.358 121.223 0.022 0.000 2.044 337 L HA -0.103 4.237 4.340 0.000 0.000 0.205 337 L C 2.595 179.466 176.870 0.002 0.000 1.075 337 L CA 0.800 55.649 54.840 0.015 0.000 0.747 337 L CB -0.502 41.572 42.059 0.024 0.000 0.903 337 L HN 0.176 nan 8.230 nan 0.000 0.435 338 V N 0.119 120.031 119.914 -0.002 0.000 2.332 338 V HA -0.329 3.791 4.120 0.000 0.000 0.248 338 V C 2.247 178.336 176.094 -0.009 0.000 1.055 338 V CA 2.080 64.373 62.300 -0.013 0.000 1.038 338 V CB -0.500 31.310 31.823 -0.022 0.000 0.651 338 V HN 0.453 nan 8.190 nan 0.000 0.450 339 D N -0.122 120.276 120.400 -0.004 0.000 2.123 339 D HA -0.135 4.505 4.640 0.000 0.000 0.196 339 D C 2.024 178.323 176.300 -0.001 0.000 0.992 339 D CA 1.248 55.247 54.000 -0.003 0.000 0.833 339 D CB -0.085 40.715 40.800 -0.000 0.000 0.954 339 D HN 0.279 nan 8.370 nan 0.000 0.455 340 V N -0.260 119.654 119.914 0.001 0.000 2.548 340 V HA -0.148 3.972 4.120 0.000 0.000 0.249 340 V C 2.552 178.646 176.094 0.001 0.000 1.055 340 V CA 0.804 63.106 62.300 0.002 0.000 1.065 340 V CB -0.026 31.799 31.823 0.003 0.000 0.681 340 V HN 0.089 nan 8.190 nan 0.000 0.462 341 V N 0.474 120.387 119.914 -0.001 0.000 2.307 341 V HA -0.224 3.896 4.120 0.000 0.000 0.245 341 V C 2.953 179.049 176.094 0.003 0.000 1.045 341 V CA 2.464 64.764 62.300 0.000 0.000 1.024 341 V CB -1.097 30.723 31.823 -0.005 0.000 0.651 341 V HN 0.637 nan 8.190 nan 0.000 0.449 342 K N 0.568 120.968 120.400 -0.001 0.000 2.103 342 K HA -0.218 4.102 4.320 0.000 0.000 0.207 342 K C 2.311 178.911 176.600 0.001 0.000 1.048 342 K CA 2.215 58.502 56.287 -0.000 0.000 0.930 342 K CB -1.228 31.270 32.500 -0.004 0.000 0.716 342 K HN 0.620 nan 8.250 nan 0.000 0.444 343 K N 1.458 121.858 120.400 0.001 0.000 2.211 343 K HA -0.066 4.254 4.320 0.000 0.000 0.203 343 K C 2.245 178.847 176.600 0.003 0.000 1.050 343 K CA 1.796 58.084 56.287 0.002 0.000 0.945 343 K CB -0.314 32.187 32.500 0.002 0.000 0.732 343 K HN 0.687 nan 8.250 nan 0.000 0.451 344 K N -0.240 120.163 120.400 0.005 0.000 2.353 344 K HA 0.061 4.381 4.320 0.000 0.000 0.195 344 K C 0.398 177.003 176.600 0.008 0.000 1.031 344 K CA -0.037 56.254 56.287 0.007 0.000 1.079 344 K CB 0.392 32.897 32.500 0.008 0.000 0.857 344 K HN 0.266 nan 8.250 nan 0.000 0.535 345 N N 2.031 120.736 118.700 0.008 0.000 2.663 345 N HA 0.017 4.757 4.740 0.000 0.000 0.250 345 N C 0.322 175.835 175.510 0.004 0.000 1.129 345 N CA 0.132 53.188 53.050 0.009 0.000 0.995 345 N CB 0.461 38.955 38.487 0.012 0.000 1.324 345 N HN -0.113 nan 8.380 nan 0.000 0.512 346 K N 1.285 121.687 120.400 0.003 0.000 2.284 346 K HA 0.176 4.496 4.320 0.000 0.000 0.198 346 K C 1.288 177.885 176.600 -0.005 0.000 1.048 346 K CA 0.664 56.951 56.287 -0.001 0.000 0.987 346 K CB 0.388 32.888 32.500 -0.000 0.000 0.800 346 K HN 0.504 nan 8.250 nan 0.000 0.486 347 G N 0.545 109.342 108.800 -0.006 0.000 3.079 347 G HA2 0.159 4.119 3.960 0.000 0.000 0.233 347 G HA3 0.159 4.119 3.960 0.000 0.000 0.233 347 G C 0.656 175.543 174.900 -0.021 0.000 1.062 347 G CA 0.198 45.290 45.100 -0.013 0.000 0.809 347 G HN 0.277 nan 8.290 nan 0.000 0.535 348 G N -0.118 108.673 108.800 -0.015 0.000 2.543 348 G HA2 0.445 4.405 3.960 0.000 0.000 0.290 348 G HA3 0.445 4.405 3.960 0.000 0.000 0.290 348 G C -0.152 174.734 174.900 -0.024 0.000 1.310 348 G CA -0.320 44.765 45.100 -0.024 0.000 1.025 348 G HN 0.099 nan 8.290 nan 0.000 0.502 349 V N 0.118 120.013 119.914 -0.030 0.000 3.133 349 V HA 0.463 4.583 4.120 0.000 0.000 0.305 349 V C 1.246 177.343 176.094 0.005 0.000 1.084 349 V CA -0.098 62.190 62.300 -0.019 0.000 1.089 349 V CB 1.316 33.122 31.823 -0.028 0.000 1.073 349 V HN 0.994 nan 8.190 nan 0.000 0.477 350 A N 2.310 125.136 122.820 0.009 0.000 2.498 350 A HA 0.571 4.891 4.320 0.000 0.000 0.239 350 A C 0.051 177.650 177.584 0.024 0.000 1.068 350 A CA 0.400 52.444 52.037 0.011 0.000 0.766 350 A CB -0.260 18.743 19.000 0.006 0.000 1.003 350 A HN 1.374 nan 8.150 nan 0.000 0.497 351 V N 0.484 120.405 119.914 0.012 0.000 2.953 351 V HA 0.752 4.872 4.120 0.000 0.000 0.304 351 V C 0.462 176.529 176.094 -0.046 0.000 1.073 351 V CA -0.036 62.269 62.300 0.008 0.000 1.064 351 V CB 0.630 32.454 31.823 0.001 0.000 1.047 351 V HN 1.404 nan 8.190 nan 0.000 0.478 352 K N 1.842 122.176 120.400 -0.110 0.000 2.375 352 K HA 0.815 5.135 4.320 0.000 0.000 0.249 352 K C 0.790 177.207 176.600 -0.306 0.000 0.942 352 K CA 0.110 56.230 56.287 -0.278 0.000 0.806 352 K CB 1.286 33.465 32.500 -0.536 0.000 1.227 352 K HN 2.230 nan 8.250 nan 0.000 0.430 353 A N 0.577 123.237 122.820 -0.267 0.000 1.908 353 A HA -0.176 4.144 4.320 0.000 0.000 0.218 353 A C 2.037 179.555 177.584 -0.111 0.000 1.181 353 A CA 2.673 54.622 52.037 -0.146 0.000 0.627 353 A CB -1.025 17.924 19.000 -0.084 0.000 0.818 353 A HN 1.310 nan 8.150 nan 0.000 0.445 354 H N -1.947 117.126 119.070 0.004 0.000 2.491 354 H HA 0.210 4.766 4.556 0.000 0.000 0.290 354 H C 1.955 177.304 175.328 0.035 0.000 1.050 354 H CA 1.863 57.912 56.048 0.001 0.000 1.309 354 H CB -1.093 28.666 29.762 -0.005 0.000 1.392 354 H HN 0.497 nan 8.280 nan 0.000 0.554 355 Q N 1.463 121.340 119.800 0.129 0.000 2.167 355 Q HA 0.037 4.377 4.340 0.000 0.000 0.202 355 Q C 2.594 178.668 176.000 0.123 0.000 0.970 355 Q CA 1.740 57.653 55.803 0.184 0.000 0.855 355 Q CB -0.919 27.870 28.738 0.085 0.000 0.911 355 Q HN 0.501 nan 8.270 nan 0.000 0.438 356 V N 0.686 120.624 119.914 0.041 0.000 2.323 356 V HA -0.216 3.904 4.120 0.000 0.000 0.244 356 V C 2.517 178.693 176.094 0.137 0.000 1.041 356 V CA 2.029 64.348 62.300 0.031 0.000 1.025 356 V CB -0.372 31.452 31.823 0.002 0.000 0.656 356 V HN 0.695 nan 8.190 nan 0.000 0.451 357 K N 0.463 120.939 120.400 0.127 0.000 2.147 357 K HA -0.176 4.144 4.320 0.000 0.000 0.205 357 K C 1.745 178.519 176.600 0.291 0.000 1.049 357 K CA 1.832 58.216 56.287 0.162 0.000 0.936 357 K CB -0.269 32.225 32.500 -0.010 0.000 0.722 357 K HN 0.569 nan 8.250 nan 0.000 0.446 358 N N -0.659 118.188 118.700 0.244 0.000 2.520 358 N HA -0.109 4.631 4.740 0.000 0.000 0.185 358 N C 0.457 176.067 175.510 0.166 0.000 1.068 358 N CA 0.397 53.575 53.050 0.215 0.000 0.911 358 N CB 0.059 38.639 38.487 0.155 0.000 0.961 358 N HN 0.240 nan 8.380 nan 0.000 0.446 359 H N -0.771 118.353 119.070 0.090 0.000 2.542 359 H HA 0.311 4.867 4.556 0.000 0.000 0.283 359 H C -0.392 175.005 175.328 0.115 0.000 1.059 359 H CA 0.051 56.137 56.048 0.063 0.000 1.162 359 H CB 0.343 30.129 29.762 0.040 0.000 1.539 359 H HN 0.059 nan 8.280 nan 0.000 0.543 360 M N 0.046 119.810 119.600 0.274 0.000 2.404 360 M HA 0.193 4.673 4.480 0.000 0.000 0.338 360 M C -1.106 175.297 176.300 0.172 0.000 1.150 360 M CA -0.624 54.838 55.300 0.271 0.000 1.016 360 M CB 2.026 34.839 32.600 0.356 0.000 1.672 360 M HN 0.195 nan 8.290 nan 0.000 0.448 361 W N 5.920 127.200 121.300 -0.033 0.000 2.463 361 W HA 0.606 5.265 4.660 -0.001 0.000 0.316 361 W C -2.271 174.191 176.519 -0.094 0.000 1.004 361 W CA -1.259 55.980 57.345 -0.178 0.000 1.309 361 W CB 0.680 30.095 29.460 -0.074 0.000 1.288 361 W HN 0.578 nan 8.180 nan 0.000 0.423 362 I N 6.098 126.749 120.570 0.134 0.000 2.530 362 I HA 0.489 4.659 4.170 0.000 0.000 0.297 362 I C -1.390 174.712 176.117 -0.024 0.000 1.011 362 I CA -0.831 60.566 61.300 0.162 0.000 1.107 362 I CB 1.379 39.513 38.000 0.223 0.000 1.285 362 I HN 0.066 nan 8.210 nan 0.000 0.436 363 F N 6.413 126.441 119.950 0.130 0.000 2.467 363 F HA 0.577 5.103 4.527 -0.000 0.000 0.336 363 F C -0.376 175.670 175.800 0.410 0.000 1.123 363 F CA -0.751 57.376 58.000 0.212 0.000 0.964 363 F CB 1.761 40.796 39.000 0.058 0.000 1.136 363 F HN -0.047 nan 8.300 nan 0.000 0.447 364 V N 2.771 123.011 119.914 0.545 0.000 2.638 364 V HA 0.448 4.568 4.120 0.000 0.000 0.306 364 V C -1.042 175.150 176.094 0.163 0.000 1.052 364 V CA -0.856 61.660 62.300 0.360 0.000 0.885 364 V CB 2.119 34.109 31.823 0.277 0.000 0.999 364 V HN 0.676 nan 8.190 nan 0.000 0.424 365 N N 2.885 121.438 118.700 -0.245 0.000 2.442 365 N HA 0.791 5.531 4.740 0.000 0.000 0.274 365 N C -0.762 174.489 175.510 -0.432 0.000 1.002 365 N CA -0.023 52.756 53.050 -0.452 0.000 0.910 365 N CB 1.875 39.664 38.487 -1.164 0.000 1.244 365 N HN 1.006 nan 8.380 nan 0.000 0.492 366 A N 2.932 125.465 122.820 -0.478 0.000 2.498 366 A HA 0.681 5.001 4.320 0.000 0.000 0.298 366 A C -1.373 175.799 177.584 -0.686 0.000 1.075 366 A CA -0.631 50.879 52.037 -0.877 0.000 0.714 366 A CB 1.075 19.146 19.000 -1.549 0.000 1.299 366 A HN 0.593 nan 8.150 nan 0.000 0.407 367 L N 2.235 123.015 121.223 -0.737 0.000 2.283 367 L HA 0.438 4.778 4.340 0.000 0.000 0.281 367 L C -1.202 175.398 176.870 -0.451 0.000 1.033 367 L CA -0.345 54.218 54.840 -0.461 0.000 0.848 367 L CB 0.837 42.689 42.059 -0.344 0.000 1.226 367 L HN 0.538 nan 8.230 nan 0.000 0.429 368 I N 2.420 122.762 120.570 -0.379 0.000 2.412 368 I HA 0.197 4.367 4.170 0.000 0.000 0.296 368 I C 0.390 176.426 176.117 -0.135 0.000 0.987 368 I CA -0.245 60.880 61.300 -0.292 0.000 1.180 368 I CB 1.820 39.575 38.000 -0.408 0.000 1.340 368 I HN 0.449 nan 8.210 nan 0.000 0.455 369 E N 6.054 126.229 120.200 -0.040 0.000 2.257 369 E HA 0.155 4.505 4.350 0.000 0.000 0.278 369 E C -0.456 176.143 176.600 -0.002 0.000 1.049 369 E CA -0.088 56.308 56.400 -0.007 0.000 0.876 369 E CB 0.176 29.895 29.700 0.032 0.000 1.035 369 E HN 0.420 nan 8.360 nan 0.000 0.419 370 N N 2.517 121.211 118.700 -0.009 0.000 2.705 370 N HA -0.124 4.616 4.740 0.000 0.000 0.255 370 N C -2.412 173.079 175.510 -0.032 0.000 1.008 370 N CA 0.373 53.423 53.050 -0.001 0.000 0.742 370 N CB -1.306 37.189 38.487 0.015 0.000 0.906 370 N HN 0.451 nan 8.380 nan 0.000 0.541 371 P HA 0.070 nan 4.420 nan 0.000 0.270 371 P C 0.183 177.302 177.300 -0.302 0.000 1.227 371 P CA 0.376 63.327 63.100 -0.248 0.000 0.788 371 P CB 0.914 32.415 31.700 -0.331 0.000 0.926 372 T N 0.606 114.852 114.554 -0.514 0.000 2.900 372 T HA 0.666 5.017 4.350 0.000 0.000 0.295 372 T C -1.286 173.050 174.700 -0.607 0.000 1.044 372 T CA -0.369 61.532 62.100 -0.331 0.000 0.995 372 T CB 0.349 69.148 68.868 -0.115 0.000 1.072 372 T HN 0.173 nan 8.240 nan 0.000 0.473 373 F N 1.123 121.099 119.950 0.042 0.000 2.611 373 F HA 0.414 4.942 4.527 0.001 0.000 0.324 373 F C 1.291 177.118 175.800 0.046 0.000 1.061 373 F CA -0.936 57.092 58.000 0.047 0.000 0.954 373 F CB 1.239 40.266 39.000 0.044 0.000 1.301 373 F HN 0.486 nan 8.300 nan 0.000 0.482 374 D N 0.247 120.811 120.400 0.273 0.000 2.084 374 D HA 0.034 4.674 4.640 0.000 0.000 0.194 374 D C 0.826 177.207 176.300 0.135 0.000 0.990 374 D CA 1.945 56.043 54.000 0.163 0.000 0.826 374 D CB 0.007 40.897 40.800 0.150 0.000 0.971 374 D HN 0.662 nan 8.370 nan 0.000 0.453 375 S N -2.098 113.689 115.700 0.144 0.000 2.851 375 S HA 0.598 5.068 4.470 0.000 0.000 0.317 375 S C 0.864 175.502 174.600 0.062 0.000 1.144 375 S CA 0.224 58.473 58.200 0.082 0.000 0.862 375 S CB 0.100 63.334 63.200 0.056 0.000 1.259 375 S HN 0.028 nan 8.310 nan 0.000 0.564 376 Q N -0.347 119.465 119.800 0.020 0.000 2.451 376 Q HA 0.150 4.490 4.340 0.000 0.000 0.206 376 Q C 1.790 177.777 176.000 -0.020 0.000 0.947 376 Q CA 1.884 57.683 55.803 -0.007 0.000 0.937 376 Q CB -1.220 27.504 28.738 -0.024 0.000 1.025 376 Q HN 1.152 nan 8.270 nan 0.000 0.511 377 T N -2.818 111.739 114.554 0.006 0.000 3.100 377 T HA 0.120 4.470 4.350 0.000 0.000 0.253 377 T C 0.838 175.524 174.700 -0.022 0.000 1.118 377 T CA 0.402 62.525 62.100 0.038 0.000 1.058 377 T CB -0.297 68.614 68.868 0.071 0.000 0.953 377 T HN 0.614 nan 8.240 nan 0.000 0.515 378 K N 0.520 120.840 120.400 -0.133 0.000 3.078 378 K HA -0.244 4.076 4.320 0.000 0.000 0.261 378 K C 1.140 177.679 176.600 -0.102 0.000 0.947 378 K CA 0.709 56.744 56.287 -0.420 0.000 0.702 378 K CB -1.737 30.084 32.500 -1.130 0.000 1.318 378 K HN 0.796 nan 8.250 nan 0.000 0.473 379 E N 0.746 120.999 120.200 0.088 0.000 2.318 379 E HA -0.015 4.335 4.350 0.000 0.000 0.193 379 E C 0.434 177.164 176.600 0.216 0.000 0.998 379 E CA 0.943 57.426 56.400 0.138 0.000 0.859 379 E CB 0.111 29.876 29.700 0.108 0.000 0.812 379 E HN 0.482 nan 8.360 nan 0.000 0.492 380 N N 0.137 119.003 118.700 0.278 0.000 2.531 380 N HA 0.229 4.969 4.740 0.000 0.000 0.268 380 N C -0.678 175.025 175.510 0.321 0.000 1.023 380 N CA -0.461 52.754 53.050 0.274 0.000 0.896 380 N CB 1.058 39.655 38.487 0.183 0.000 1.233 380 N HN 0.130 nan 8.380 nan 0.000 0.512 381 M N 2.763 122.532 119.600 0.281 0.000 2.217 381 M HA 0.112 4.592 4.480 0.000 0.000 0.352 381 M C 0.593 176.897 176.300 0.007 0.000 1.376 381 M CA 0.573 55.842 55.300 -0.052 0.000 1.107 381 M CB 0.524 33.022 32.600 -0.169 0.000 1.723 381 M HN 0.744 nan 8.290 nan 0.000 0.461 382 T N 2.381 116.880 114.554 -0.092 0.000 3.044 382 T HA 0.183 4.533 4.350 0.000 0.000 0.260 382 T C 0.369 175.076 174.700 0.012 0.000 1.019 382 T CA -0.485 61.617 62.100 0.003 0.000 0.921 382 T CB 0.027 68.903 68.868 0.014 0.000 1.053 382 T HN 0.491 nan 8.240 nan 0.000 0.533 383 L N 3.199 124.420 121.223 -0.004 0.000 2.490 383 L HA 0.487 4.827 4.340 0.000 0.000 0.274 383 L C 0.519 177.459 176.870 0.117 0.000 1.201 383 L CA 0.454 55.328 54.840 0.056 0.000 0.869 383 L CB -0.246 41.859 42.059 0.077 0.000 1.123 383 L HN 0.491 nan 8.230 nan 0.000 0.484 384 Q N 6.106 125.893 119.800 -0.021 0.000 2.337 384 Q HA 0.226 4.566 4.340 0.000 0.000 0.270 384 Q C -1.897 173.788 176.000 -0.525 0.000 1.002 384 Q CA -0.619 55.088 55.803 -0.160 0.000 0.888 384 Q CB -0.832 27.821 28.738 -0.142 0.000 1.222 384 Q HN 0.733 nan 8.270 nan 0.000 0.400 385 P HA -0.231 nan 4.420 nan 0.000 0.218 385 P C 1.504 178.032 177.300 -1.286 0.000 1.146 385 P CA 2.557 64.476 63.100 -1.969 0.000 0.820 385 P CB 0.140 31.158 31.700 -1.136 0.000 0.778 386 K N -0.757 119.264 120.400 -0.632 0.000 2.283 386 K HA -0.016 4.304 4.320 0.000 0.000 0.202 386 K C 1.927 178.377 176.600 -0.251 0.000 1.048 386 K CA 1.850 57.924 56.287 -0.354 0.000 0.948 386 K CB -1.387 30.983 32.500 -0.216 0.000 0.742 386 K HN 0.162 nan 8.250 nan 0.000 0.458 387 S N 0.003 115.553 115.700 -0.249 0.000 2.557 387 S HA 0.248 4.718 4.470 0.000 0.000 0.223 387 S C 1.131 175.794 174.600 0.106 0.000 0.969 387 S CA -0.494 57.669 58.200 -0.061 0.000 0.927 387 S CB -0.267 62.915 63.200 -0.030 0.000 0.806 387 S HN 0.431 nan 8.310 nan 0.000 0.489 388 F N 2.018 121.947 119.950 -0.034 0.000 2.069 388 F HA 0.050 4.577 4.527 0.000 0.000 0.298 388 F C 2.360 178.176 175.800 0.026 0.000 1.113 388 F CA 1.195 59.203 58.000 0.012 0.000 1.214 388 F CB -1.142 37.909 39.000 0.085 0.000 0.978 388 F HN 0.402 nan 8.300 nan 0.000 0.474 389 G N -0.836 108.108 108.800 0.240 0.000 2.175 389 G HA2 -0.033 3.927 3.960 0.000 0.000 0.182 389 G HA3 -0.033 3.927 3.960 0.000 0.000 0.182 389 G C 0.090 175.093 174.900 0.172 0.000 1.003 389 G CA 0.322 45.511 45.100 0.149 0.000 0.666 389 G HN 0.887 nan 8.290 nan 0.000 0.506 390 S N -1.689 114.162 115.700 0.250 0.000 2.656 390 S HA 0.816 5.286 4.470 0.000 0.000 0.265 390 S C -0.487 174.272 174.600 0.264 0.000 1.110 390 S CA 0.702 59.054 58.200 0.253 0.000 0.821 390 S CB 1.686 65.069 63.200 0.304 0.000 1.099 390 S HN 1.804 nan 8.310 nan 0.000 0.471 391 T N -2.402 112.238 114.554 0.143 0.000 2.841 391 T HA 0.791 5.142 4.350 0.000 0.000 0.276 391 T C -0.323 174.231 174.700 -0.243 0.000 1.003 391 T CA -0.536 61.592 62.100 0.047 0.000 0.995 391 T CB 1.400 70.305 68.868 0.062 0.000 1.260 391 T HN 1.842 nan 8.240 nan 0.000 0.581 392 C N 1.841 120.964 119.300 -0.295 0.000 3.355 392 C HA 0.490 4.950 4.460 0.000 0.000 0.287 392 C C -0.816 173.887 174.990 -0.478 0.000 1.036 392 C CA -0.367 58.290 59.018 -0.603 0.000 1.246 392 C CB -0.789 26.134 27.740 -1.361 0.000 1.754 392 C HN 0.958 nan 8.230 nan 0.000 0.592 393 Q N 3.059 122.695 119.800 -0.274 0.000 2.349 393 Q HA 0.597 4.937 4.340 0.000 0.000 0.254 393 Q C -0.198 175.671 176.000 -0.218 0.000 0.980 393 Q CA 0.068 55.730 55.803 -0.235 0.000 0.924 393 Q CB 0.625 29.290 28.738 -0.122 0.000 1.209 393 Q HN 0.812 nan 8.270 nan 0.000 0.445 394 L N 2.291 123.352 121.223 -0.269 0.000 2.514 394 L HA 0.069 4.409 4.340 0.000 0.000 0.280 394 L C 0.670 177.480 176.870 -0.100 0.000 1.223 394 L CA 0.042 54.719 54.840 -0.272 0.000 0.864 394 L CB 0.445 42.290 42.059 -0.356 0.000 1.118 394 L HN 0.647 nan 8.230 nan 0.000 0.494 395 S N 1.401 117.078 115.700 -0.038 0.000 2.598 395 S HA 0.043 4.513 4.470 0.000 0.000 0.256 395 S C 1.320 175.984 174.600 0.107 0.000 1.350 395 S CA 0.176 58.410 58.200 0.056 0.000 0.984 395 S CB 1.075 64.336 63.200 0.102 0.000 0.930 395 S HN 0.763 nan 8.310 nan 0.000 0.577 396 E N 0.960 121.209 120.200 0.082 0.000 2.076 396 E HA -0.025 4.325 4.350 0.000 0.000 0.190 396 E C 2.228 178.881 176.600 0.089 0.000 0.979 396 E CA 1.473 57.917 56.400 0.072 0.000 0.807 396 E CB -1.401 28.326 29.700 0.046 0.000 0.761 396 E HN 0.695 nan 8.360 nan 0.000 0.454 397 K N -0.060 120.396 120.400 0.094 0.000 2.147 397 K HA 0.068 4.388 4.320 0.000 0.000 0.205 397 K C 2.006 178.665 176.600 0.099 0.000 1.049 397 K CA 1.394 57.730 56.287 0.081 0.000 0.936 397 K CB -0.971 31.576 32.500 0.080 0.000 0.722 397 K HN 0.492 nan 8.250 nan 0.000 0.446 398 F N 1.702 121.663 119.950 0.019 0.000 2.060 398 F HA -0.065 4.462 4.527 -0.000 0.000 0.295 398 F C 2.154 177.966 175.800 0.019 0.000 1.120 398 F CA 1.933 59.946 58.000 0.022 0.000 1.205 398 F CB -0.131 38.878 39.000 0.015 0.000 0.986 398 F HN 0.204 nan 8.300 nan 0.000 0.470 399 I N -0.392 120.341 120.570 0.271 0.000 2.454 399 I HA -0.081 4.089 4.170 0.000 0.000 0.254 399 I C 2.222 178.340 176.117 0.002 0.000 1.156 399 I CA 1.683 63.064 61.300 0.136 0.000 1.433 399 I CB -1.390 36.708 38.000 0.163 0.000 1.082 399 I HN 0.131 nan 8.210 nan 0.000 0.432 400 K N 1.831 122.235 120.400 0.007 0.000 2.097 400 K HA 0.167 4.488 4.320 0.000 0.000 0.205 400 K C 2.292 178.859 176.600 -0.055 0.000 1.050 400 K CA 1.535 57.814 56.287 -0.012 0.000 0.938 400 K CB -1.314 31.189 32.500 0.005 0.000 0.718 400 K HN 0.666 nan 8.250 nan 0.000 0.442 401 A N 0.768 123.524 122.820 -0.108 0.000 2.014 401 A HA 0.374 4.694 4.320 0.000 0.000 0.218 401 A C 2.729 180.201 177.584 -0.187 0.000 1.163 401 A CA 1.649 53.597 52.037 -0.148 0.000 0.652 401 A CB -0.563 18.319 19.000 -0.197 0.000 0.808 401 A HN 0.787 nan 8.150 nan 0.000 0.449 402 A N 0.902 123.573 122.820 -0.247 0.000 1.898 402 A HA -0.048 4.273 4.320 0.000 0.000 0.216 402 A C 2.019 179.560 177.584 -0.073 0.000 1.181 402 A CA 1.331 53.252 52.037 -0.193 0.000 0.620 402 A CB -0.745 18.151 19.000 -0.174 0.000 0.819 402 A HN 0.885 nan 8.150 nan 0.000 0.442 403 I N -2.957 117.585 120.570 -0.046 0.000 3.083 403 I HA 0.078 4.248 4.170 0.000 0.000 0.273 403 I C 1.511 177.617 176.117 -0.020 0.000 1.297 403 I CA 1.174 62.463 61.300 -0.018 0.000 1.452 403 I CB -0.425 37.571 38.000 -0.007 0.000 1.078 403 I HN 0.189 nan 8.210 nan 0.000 0.484 404 G N 0.835 109.615 108.800 -0.034 0.000 3.377 404 G HA2 0.036 3.996 3.960 0.000 0.000 0.257 404 G HA3 0.036 3.996 3.960 0.000 0.000 0.257 404 G C 1.285 176.169 174.900 -0.027 0.000 1.038 404 G CA 0.445 45.529 45.100 -0.026 0.000 0.809 404 G HN 0.661 nan 8.290 nan 0.000 0.526 405 C N -1.489 117.791 119.300 -0.034 0.000 2.522 405 C HA 0.541 5.001 4.460 0.000 0.000 0.271 405 C C 2.139 177.132 174.990 0.006 0.000 1.425 405 C CA 0.576 59.579 59.018 -0.025 0.000 1.751 405 C CB -0.622 27.094 27.740 -0.039 0.000 1.775 405 C HN 0.945 nan 8.230 nan 0.000 0.557 406 G N 1.129 109.937 108.800 0.014 0.000 2.316 406 G HA2 -0.265 3.695 3.960 0.000 0.000 0.203 406 G HA3 -0.265 3.695 3.960 0.000 0.000 0.203 406 G C 0.578 175.506 174.900 0.047 0.000 0.999 406 G CA 0.502 45.621 45.100 0.032 0.000 0.649 406 G HN 0.940 nan 8.290 nan 0.000 0.489 407 I N 1.397 121.997 120.570 0.051 0.000 2.315 407 I HA 0.105 4.275 4.170 0.000 0.000 0.248 407 I C 2.395 178.493 176.117 -0.031 0.000 1.117 407 I CA 2.214 63.541 61.300 0.046 0.000 1.404 407 I CB -0.483 37.565 38.000 0.080 0.000 1.071 407 I HN 0.144 nan 8.210 nan 0.000 0.419 408 V N 1.782 121.689 119.914 -0.012 0.000 2.237 408 V HA -0.281 3.839 4.120 0.000 0.000 0.245 408 V C 3.169 179.257 176.094 -0.009 0.000 1.046 408 V CA 2.755 65.044 62.300 -0.018 0.000 1.007 408 V CB -1.864 29.956 31.823 -0.004 0.000 0.638 408 V HN 0.678 nan 8.190 nan 0.000 0.445 409 E N -0.022 120.184 120.200 0.009 0.000 2.114 409 E HA -0.353 3.997 4.350 0.000 0.000 0.199 409 E C 2.267 178.889 176.600 0.037 0.000 1.008 409 E CA 2.585 58.999 56.400 0.024 0.000 0.810 409 E CB -1.280 28.436 29.700 0.027 0.000 0.739 409 E HN 0.815 nan 8.360 nan 0.000 0.456 410 S N 0.229 115.949 115.700 0.033 0.000 2.368 410 S HA 0.173 4.643 4.470 0.000 0.000 0.224 410 S C 2.596 177.226 174.600 0.050 0.000 1.029 410 S CA 2.819 61.056 58.200 0.061 0.000 0.988 410 S CB -0.818 62.446 63.200 0.106 0.000 0.838 410 S HN 1.340 nan 8.310 nan 0.000 0.462 411 I N 1.955 122.483 120.570 -0.070 0.000 2.264 411 I HA 0.059 4.229 4.170 0.000 0.000 0.248 411 I C 2.442 178.630 176.117 0.117 0.000 1.111 411 I CA 1.831 63.105 61.300 -0.043 0.000 1.382 411 I CB -1.585 36.331 38.000 -0.139 0.000 1.060 411 I HN 0.688 nan 8.210 nan 0.000 0.418 412 L N -2.386 118.885 121.223 0.081 0.000 2.418 412 L HA 0.039 4.379 4.340 0.000 0.000 0.218 412 L C 1.971 178.908 176.870 0.112 0.000 1.125 412 L CA 1.797 56.690 54.840 0.089 0.000 0.835 412 L CB -1.276 40.812 42.059 0.049 0.000 0.953 412 L HN 0.534 nan 8.230 nan 0.000 0.454 413 N N 0.169 118.951 118.700 0.137 0.000 2.171 413 N HA -0.177 4.563 4.740 0.000 0.000 0.184 413 N C 1.733 177.368 175.510 0.208 0.000 1.021 413 N CA 1.321 54.456 53.050 0.143 0.000 0.854 413 N CB -0.182 38.384 38.487 0.132 0.000 0.994 413 N HN 0.537 nan 8.380 nan 0.000 0.426 414 W N 2.325 123.673 121.300 0.080 0.000 2.358 414 W HA -0.142 4.518 4.660 0.000 0.000 0.303 414 W C 1.954 178.593 176.519 0.200 0.000 1.208 414 W CA 1.476 58.899 57.345 0.131 0.000 1.274 414 W CB -0.273 29.240 29.460 0.089 0.000 1.138 414 W HN -0.000 nan 8.180 nan 0.000 0.515 415 V N 1.617 121.609 119.914 0.130 0.000 2.427 415 V HA -0.253 3.867 4.120 0.000 0.000 0.248 415 V C 2.335 178.402 176.094 -0.045 0.000 1.051 415 V CA 4.045 66.353 62.300 0.013 0.000 1.048 415 V CB -1.548 30.324 31.823 0.082 0.000 0.666 415 V HN 0.121 nan 8.190 nan 0.000 0.456 416 K N -0.001 120.405 120.400 0.011 0.000 1.985 416 K HA -0.169 4.151 4.320 0.000 0.000 0.210 416 K C 2.191 178.766 176.600 -0.042 0.000 1.047 416 K CA 1.563 57.847 56.287 -0.004 0.000 0.932 416 K CB -1.251 31.271 32.500 0.037 0.000 0.716 416 K HN 0.850 nan 8.250 nan 0.000 0.439 417 F N 2.374 122.229 119.950 -0.158 0.000 2.045 417 F HA -0.261 4.266 4.527 0.000 0.000 0.297 417 F C 2.694 178.322 175.800 -0.287 0.000 1.114 417 F CA 4.063 61.939 58.000 -0.207 0.000 1.207 417 F CB -0.773 38.088 39.000 -0.232 0.000 0.964 417 F HN 0.313 nan 8.300 nan 0.000 0.486 418 K N 0.323 120.392 120.400 -0.553 0.000 2.286 418 K HA 0.058 4.378 4.320 0.000 0.000 0.203 418 K C 2.023 178.362 176.600 -0.434 0.000 1.045 418 K CA 1.607 57.504 56.287 -0.650 0.000 0.935 418 K CB -1.759 30.447 32.500 -0.489 0.000 0.737 418 K HN 0.697 nan 8.250 nan 0.000 0.460 419 A N -0.494 122.141 122.820 -0.309 0.000 1.997 419 A HA 0.263 4.583 4.320 0.000 0.000 0.212 419 A C 2.524 179.982 177.584 -0.209 0.000 1.178 419 A CA 1.475 53.391 52.037 -0.202 0.000 0.698 419 A CB -0.272 18.654 19.000 -0.122 0.000 0.842 419 A HN 0.686 nan 8.150 nan 0.000 0.458 420 Q N -0.549 119.101 119.800 -0.249 0.000 2.245 420 Q HA 0.328 4.668 4.340 0.000 0.000 0.201 420 Q C 1.323 177.168 176.000 -0.258 0.000 0.955 420 Q CA 0.997 56.678 55.803 -0.204 0.000 0.870 420 Q CB -1.325 27.324 28.738 -0.149 0.000 0.945 420 Q HN 0.788 nan 8.270 nan 0.000 0.461 421 V N 0.842 120.495 119.914 -0.435 0.000 2.763 421 V HA 0.520 4.640 4.120 0.000 0.000 0.306 421 V C -0.125 175.820 176.094 -0.248 0.000 1.059 421 V CA 0.768 62.819 62.300 -0.415 0.000 1.138 421 V CB 0.640 32.049 31.823 -0.690 0.000 0.940 421 V HN 0.892 nan 8.190 nan 0.000 0.489 422 Q N 4.318 124.016 119.800 -0.170 0.000 2.372 422 Q HA 0.793 5.133 4.340 0.000 0.000 0.273 422 Q C -0.799 175.151 176.000 -0.083 0.000 1.078 422 Q CA -0.103 55.633 55.803 -0.111 0.000 0.806 422 Q CB 1.681 30.369 28.738 -0.083 0.000 1.332 422 Q HN 2.249 nan 8.270 nan 0.000 0.435 423 L N 1.356 122.541 121.223 -0.064 0.000 2.289 423 L HA 0.861 5.201 4.340 0.000 0.000 0.285 423 L C 0.008 176.861 176.870 -0.029 0.000 1.049 423 L CA -0.536 54.279 54.840 -0.041 0.000 0.804 423 L CB 0.151 42.190 42.059 -0.033 0.000 1.195 423 L HN 1.006 nan 8.230 nan 0.000 0.428 424 N N 0.738 119.426 118.700 -0.020 0.000 3.167 424 N HA 0.892 5.632 4.740 0.000 0.000 0.323 424 N C -0.248 175.257 175.510 -0.008 0.000 1.478 424 N CA -0.221 52.821 53.050 -0.014 0.000 0.753 424 N CB 1.128 39.606 38.487 -0.014 0.000 1.721 424 N HN 0.910 nan 8.380 nan 0.000 0.618 425 K N 0.439 120.836 120.400 -0.006 0.000 2.221 425 K HA 0.799 5.120 4.320 0.000 0.000 0.243 425 K C 0.089 176.688 176.600 -0.000 0.000 0.968 425 K CA 0.159 56.445 56.287 -0.002 0.000 0.846 425 K CB 0.472 32.970 32.500 -0.003 0.000 1.141 425 K HN 0.984 nan 8.250 nan 0.000 0.434 426 K N 0.000 120.401 120.400 0.002 0.000 2.780 426 K HA 0.000 4.320 4.320 0.000 0.000 0.191 426 K CA 0.000 56.289 56.287 0.003 0.000 0.838 426 K CB 0.000 32.501 32.500 0.002 0.000 1.064 426 K HN 0.000 nan 8.250 nan 0.000 0.543