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 1q7m_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRNRREVSKL LSERVLLLDG AYGTEFMKYG YDDLPEELNI KAPDVVLKVH DATA SEQUENCE RSYIESGSDV ILTNTFGATR MKLRKHGLED KLDPIVRNAV RIARRAAGEK DATA SEQUENCE LVFGDIGPTG ELPYPLGSTL FEEFYENFRE TVEIMVEEGV DGIIFETFSD DATA SEQUENCE ILELKAAVLA AREVSRDVFL IAHMTFDEKG RSLTGTDPAN FAITFDELDI DATA SEQUENCE DALGINcSLG PEEILPIFQE LSQYTDKFLV VEPNAGKPIV XXGKTVYPLK DATA SEQUENCE PHDFAVHIDS YYELGVNIFG GcCGTTPEHV KLFRKVLGNR KPLQRKKKRI DATA SEQUENCE FAVSSPSKLV TFDHFVVIGE RINPAGRKKL WAEMQKGNEE IVIKEAKTQV DATA SEQUENCE EKGAEVLDVN FGIESQIDVR YVEKIVQTLP YVSNVPLSLD IQNVDLTERA DATA SEQUENCE LRAYPGRSLF NSAKVDEEEL EMKINLLKKY GGTLIVLLMG XXXXXSFEER DATA SEQUENCE KEYFEKALKI LERHDFSDRV IFDPGVLPLG AEGKPVEVLK TIEFISSKGF DATA SEQUENCE NTTVGLSNLS XXXPDRSYYN TAFLVLGISK GLSSAIMNPL DETLMKTLNA DATA SEQUENCE TLVILEKK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 R N 2.486 123.003 120.500 0.028 0.000 2.500 2 R HA 0.606 4.912 4.340 -0.057 0.000 0.275 2 R C -0.385 175.944 176.300 0.048 0.000 1.051 2 R CA -0.015 56.102 56.100 0.029 0.000 1.088 2 R CB 0.989 31.300 30.300 0.018 0.000 1.063 2 R HN 0.784 nan 8.270 nan 0.000 0.511 3 N N 0.025 118.756 118.700 0.051 0.000 2.485 3 N HA 0.178 4.884 4.740 -0.057 0.000 0.280 3 N C 0.338 175.917 175.510 0.116 0.000 1.205 3 N CA -0.768 52.327 53.050 0.075 0.000 0.959 3 N CB 0.643 39.167 38.487 0.063 0.000 1.206 3 N HN 0.548 nan 8.380 nan 0.000 0.545 4 R N 0.181 120.787 120.500 0.177 0.000 2.127 4 R HA -0.096 4.210 4.340 -0.057 0.000 0.238 4 R C 1.238 177.706 176.300 0.279 0.000 1.134 4 R CA 1.108 57.412 56.100 0.338 0.000 0.975 4 R CB -0.383 30.086 30.300 0.283 0.000 0.865 4 R HN 0.521 nan 8.270 nan 0.000 0.447 5 R N 1.021 121.621 120.500 0.166 0.000 2.062 5 R HA -0.073 4.232 4.340 -0.057 0.000 0.231 5 R C 2.293 178.652 176.300 0.097 0.000 1.136 5 R CA 1.987 58.168 56.100 0.136 0.000 0.948 5 R CB -0.221 30.135 30.300 0.093 0.000 0.845 5 R HN 0.441 nan 8.270 nan 0.000 0.430 6 E N 0.114 120.350 120.200 0.060 0.000 2.058 6 E HA -0.178 4.138 4.350 -0.057 0.000 0.194 6 E C 2.052 178.632 176.600 -0.032 0.000 0.997 6 E CA 1.541 57.951 56.400 0.018 0.000 0.801 6 E CB -0.050 29.656 29.700 0.010 0.000 0.746 6 E HN 0.092 nan 8.360 nan 0.000 0.450 7 V N 0.976 120.846 119.914 -0.074 0.000 2.343 7 V HA -0.253 3.833 4.120 -0.057 0.000 0.247 7 V C 2.290 178.177 176.094 -0.345 0.000 1.051 7 V CA 1.828 63.960 62.300 -0.280 0.000 1.036 7 V CB -0.443 31.057 31.823 -0.538 0.000 0.654 7 V HN 0.198 nan 8.190 nan 0.000 0.451 8 S N -0.300 115.345 115.700 -0.091 0.000 2.370 8 S HA -0.263 4.173 4.470 -0.057 0.000 0.226 8 S C 2.044 176.685 174.600 0.067 0.000 1.033 8 S CA 1.961 60.221 58.200 0.100 0.000 1.011 8 S CB -0.345 63.139 63.200 0.472 0.000 0.852 8 S HN 0.526 nan 8.310 nan 0.000 0.457 9 K N 1.697 122.131 120.400 0.057 0.000 2.032 9 K HA -0.040 4.246 4.320 -0.057 0.000 0.209 9 K C 1.924 178.523 176.600 -0.001 0.000 1.048 9 K CA 1.134 57.453 56.287 0.054 0.000 0.927 9 K CB -0.903 31.620 32.500 0.039 0.000 0.712 9 K HN 0.254 nan 8.250 nan 0.000 0.441 10 L N 0.654 121.837 121.223 -0.067 0.000 2.042 10 L HA -0.087 4.219 4.340 -0.057 0.000 0.210 10 L C 2.015 178.823 176.870 -0.105 0.000 1.076 10 L CA 1.683 56.470 54.840 -0.088 0.000 0.749 10 L CB -0.477 41.506 42.059 -0.127 0.000 0.893 10 L HN 0.294 nan 8.230 nan 0.000 0.432 11 L N -0.789 120.304 121.223 -0.216 0.000 2.093 11 L HA -0.173 4.133 4.340 -0.057 0.000 0.208 11 L C 2.630 179.499 176.870 -0.001 0.000 1.085 11 L CA 1.350 56.045 54.840 -0.241 0.000 0.755 11 L CB -0.742 40.859 42.059 -0.764 0.000 0.904 11 L HN 0.521 nan 8.230 nan 0.000 0.435 12 S N -0.785 114.978 115.700 0.105 0.000 2.469 12 S HA -0.165 4.271 4.470 -0.057 0.000 0.238 12 S C 1.554 176.228 174.600 0.124 0.000 0.998 12 S CA 1.095 59.421 58.200 0.211 0.000 0.957 12 S CB -0.222 63.111 63.200 0.221 0.000 0.764 12 S HN 0.542 nan 8.310 nan 0.000 0.514 13 E N 1.138 121.381 120.200 0.071 0.000 2.166 13 E HA 0.133 4.449 4.350 -0.057 0.000 0.192 13 E C 0.764 177.398 176.600 0.056 0.000 0.967 13 E CA 0.322 56.756 56.400 0.056 0.000 0.840 13 E CB 0.204 29.922 29.700 0.030 0.000 0.795 13 E HN 0.727 nan 8.360 nan 0.000 0.470 14 R N -0.413 120.114 120.500 0.044 0.000 2.663 14 R HA 0.433 4.738 4.340 -0.057 0.000 0.267 14 R C -1.191 175.140 176.300 0.052 0.000 1.038 14 R CA -0.790 55.340 56.100 0.050 0.000 0.886 14 R CB 1.095 31.407 30.300 0.020 0.000 1.249 14 R HN -0.211 nan 8.270 nan 0.000 0.463 15 V N 3.538 123.501 119.914 0.082 0.000 2.521 15 V HA 0.162 4.248 4.120 -0.057 0.000 0.286 15 V C 0.521 176.643 176.094 0.046 0.000 1.034 15 V CA -0.017 62.341 62.300 0.097 0.000 1.045 15 V CB 0.532 32.441 31.823 0.144 0.000 0.974 15 V HN 0.475 nan 8.190 nan 0.000 0.480 16 L N 5.046 126.291 121.223 0.037 0.000 2.387 16 L HA 0.559 4.865 4.340 -0.057 0.000 0.266 16 L C -0.527 176.366 176.870 0.039 0.000 1.059 16 L CA -0.856 53.987 54.840 0.006 0.000 0.801 16 L CB 1.474 43.504 42.059 -0.049 0.000 1.223 16 L HN 0.373 nan 8.230 nan 0.000 0.456 17 L N 1.499 122.736 121.223 0.025 0.000 2.341 17 L HA 0.488 4.794 4.340 -0.057 0.000 0.278 17 L C -0.059 176.822 176.870 0.019 0.000 1.005 17 L CA 0.106 54.985 54.840 0.066 0.000 0.818 17 L CB 1.598 43.719 42.059 0.103 0.000 1.259 17 L HN 0.413 nan 8.230 nan 0.000 0.418 18 L N 1.766 122.996 121.223 0.013 0.000 2.642 18 L HA 0.370 4.676 4.340 -0.057 0.000 0.229 18 L C 0.052 176.901 176.870 -0.036 0.000 1.179 18 L CA -0.593 54.224 54.840 -0.038 0.000 0.834 18 L CB 0.755 42.788 42.059 -0.045 0.000 1.515 18 L HN 0.712 nan 8.230 nan 0.000 0.512 19 D N -1.203 119.124 120.400 -0.121 0.000 2.560 19 D HA 0.492 5.098 4.640 -0.057 0.000 0.277 19 D C -0.029 175.955 176.300 -0.527 0.000 1.194 19 D CA -0.381 53.408 54.000 -0.352 0.000 1.092 19 D CB 0.412 40.993 40.800 -0.364 0.000 1.169 19 D HN 0.522 nan 8.370 nan 0.000 0.607 20 G N -1.822 106.205 108.800 -1.287 0.000 3.217 20 G HA2 0.586 4.511 3.960 -0.057 0.000 0.213 20 G HA3 0.586 4.511 3.960 -0.057 0.000 0.213 20 G C -0.922 173.709 174.900 -0.449 0.000 1.294 20 G CA -0.515 44.199 45.100 -0.642 0.000 0.987 20 G HN 0.645 nan 8.290 nan 0.000 0.584 21 A N -1.432 121.270 122.820 -0.197 0.000 2.462 21 A HA 0.538 4.823 4.320 -0.057 0.000 0.243 21 A C 0.058 177.517 177.584 -0.208 0.000 1.076 21 A CA 0.075 52.036 52.037 -0.127 0.000 0.773 21 A CB 0.210 19.139 19.000 -0.118 0.000 1.010 21 A HN 0.622 nan 8.150 nan 0.000 0.493 22 Y N 1.583 121.720 120.300 -0.272 0.000 2.559 22 Y HA 0.176 4.692 4.550 -0.057 0.000 0.279 22 Y C 2.465 177.897 175.900 -0.780 0.000 1.117 22 Y CA 0.940 58.701 58.100 -0.565 0.000 1.263 22 Y CB -0.536 37.573 38.460 -0.585 0.000 1.230 22 Y HN 0.755 nan 8.280 nan 0.000 0.528 23 G N 0.211 108.894 108.800 -0.194 0.000 2.514 23 G HA2 -0.338 3.587 3.960 -0.057 0.000 0.217 23 G HA3 -0.338 3.587 3.960 -0.057 0.000 0.217 23 G C 1.716 176.618 174.900 0.004 0.000 1.198 23 G CA 2.208 47.308 45.100 -0.001 0.000 0.780 23 G HN 0.420 nan 8.290 nan 0.000 0.565 24 T N -0.909 113.626 114.554 -0.031 0.000 2.849 24 T HA -0.031 4.285 4.350 -0.057 0.000 0.270 24 T C 1.959 176.655 174.700 -0.007 0.000 1.066 24 T CA 1.623 63.727 62.100 0.005 0.000 1.130 24 T CB -0.066 68.802 68.868 -0.001 0.000 0.864 24 T HN 0.228 nan 8.240 nan 0.000 0.481 25 E N 0.727 120.862 120.200 -0.107 0.000 2.076 25 E HA 0.061 4.377 4.350 -0.057 0.000 0.190 25 E C 1.854 178.555 176.600 0.169 0.000 0.979 25 E CA 0.641 56.995 56.400 -0.076 0.000 0.807 25 E CB -0.421 29.132 29.700 -0.245 0.000 0.761 25 E HN 0.530 nan 8.360 nan 0.000 0.454 26 F N 0.966 121.044 119.950 0.213 0.000 2.161 26 F HA -0.114 4.379 4.527 -0.057 0.000 0.300 26 F C 2.445 178.435 175.800 0.317 0.000 1.089 26 F CA 0.827 58.998 58.000 0.285 0.000 1.282 26 F CB -0.927 38.180 39.000 0.178 0.000 1.010 26 F HN 0.008 nan 8.300 nan 0.000 0.485 27 M N -0.137 119.681 119.600 0.365 0.000 2.108 27 M HA -0.261 4.185 4.480 -0.057 0.000 0.261 27 M C 2.079 178.479 176.300 0.167 0.000 1.066 27 M CA 1.693 57.133 55.300 0.233 0.000 1.107 27 M CB -0.577 32.110 32.600 0.145 0.000 1.356 27 M HN 0.054 nan 8.290 nan 0.000 0.406 28 K N -0.595 119.873 120.400 0.113 0.000 2.211 28 K HA -0.180 4.105 4.320 -0.057 0.000 0.204 28 K C 1.349 177.910 176.600 -0.065 0.000 1.047 28 K CA 1.322 57.593 56.287 -0.027 0.000 0.935 28 K CB -0.175 32.242 32.500 -0.138 0.000 0.728 28 K HN 0.348 nan 8.250 nan 0.000 0.452 29 Y N -0.161 120.233 120.300 0.156 0.000 2.529 29 Y HA 0.071 4.587 4.550 -0.057 0.000 0.290 29 Y C 1.415 177.345 175.900 0.050 0.000 1.177 29 Y CA 0.630 58.842 58.100 0.186 0.000 1.305 29 Y CB 0.626 39.324 38.460 0.396 0.000 1.047 29 Y HN 0.248 nan 8.280 nan 0.000 0.522 30 G N -0.877 107.997 108.800 0.122 0.000 2.132 30 G HA2 -0.307 3.619 3.960 -0.057 0.000 0.234 30 G HA3 -0.307 3.619 3.960 -0.057 0.000 0.234 30 G C -0.535 174.249 174.900 -0.193 0.000 0.989 30 G CA -0.408 44.650 45.100 -0.070 0.000 0.676 30 G HN 0.315 nan 8.290 nan 0.000 0.522 31 Y N 0.492 120.881 120.300 0.148 0.000 2.356 31 Y HA 0.528 5.044 4.550 -0.057 0.000 0.334 31 Y C 0.543 176.520 175.900 0.127 0.000 0.958 31 Y CA -0.917 57.246 58.100 0.105 0.000 1.196 31 Y CB 1.676 40.176 38.460 0.066 0.000 1.137 31 Y HN 0.119 nan 8.280 nan 0.000 0.485 32 D N 0.303 120.828 120.400 0.208 0.000 2.479 32 D HA 0.080 4.686 4.640 -0.057 0.000 0.218 32 D C -0.600 175.788 176.300 0.147 0.000 1.177 32 D CA -0.084 54.019 54.000 0.170 0.000 0.830 32 D CB 0.348 41.216 40.800 0.113 0.000 1.014 32 D HN 0.537 nan 8.370 nan 0.000 0.503 33 D N 0.363 120.852 120.400 0.149 0.000 2.354 33 D HA 0.056 4.662 4.640 -0.057 0.000 0.238 33 D C 0.477 176.831 176.300 0.091 0.000 1.250 33 D CA -0.105 53.956 54.000 0.103 0.000 0.911 33 D CB 0.719 41.568 40.800 0.083 0.000 1.163 33 D HN 0.033 nan 8.370 nan 0.000 0.456 34 L N 2.323 123.584 121.223 0.064 0.000 2.559 34 L HA 0.030 4.336 4.340 -0.057 0.000 0.274 34 L C -0.927 175.968 176.870 0.041 0.000 1.205 34 L CA -1.026 53.843 54.840 0.048 0.000 0.907 34 L CB 0.194 42.254 42.059 0.002 0.000 1.153 34 L HN 0.356 nan 8.230 nan 0.000 0.490 35 P HA -0.252 nan 4.420 nan 0.000 0.216 35 P C 0.942 178.242 177.300 0.002 0.000 1.157 35 P CA 1.578 64.760 63.100 0.137 0.000 0.880 35 P CB 0.024 31.938 31.700 0.357 0.000 0.791 36 E N 0.649 120.867 120.200 0.030 0.000 2.209 36 E HA -0.218 4.098 4.350 -0.057 0.000 0.196 36 E C 1.959 178.527 176.600 -0.054 0.000 0.993 36 E CA 1.054 57.452 56.400 -0.005 0.000 0.819 36 E CB -1.027 28.677 29.700 0.008 0.000 0.745 36 E HN 0.460 nan 8.360 nan 0.000 0.477 37 E N 0.815 120.978 120.200 -0.061 0.000 2.268 37 E HA -0.055 4.261 4.350 -0.057 0.000 0.195 37 E C 2.013 178.536 176.600 -0.129 0.000 0.995 37 E CA 0.192 56.551 56.400 -0.068 0.000 0.836 37 E CB -0.044 29.635 29.700 -0.035 0.000 0.763 37 E HN 0.254 nan 8.360 nan 0.000 0.491 38 L N 0.845 121.929 121.223 -0.231 0.000 2.465 38 L HA -0.076 4.230 4.340 -0.057 0.000 0.224 38 L C 1.683 178.379 176.870 -0.291 0.000 1.145 38 L CA 0.136 54.754 54.840 -0.371 0.000 0.834 38 L CB -0.274 41.350 42.059 -0.725 0.000 0.944 38 L HN 0.125 nan 8.230 nan 0.000 0.451 39 N N 0.196 118.783 118.700 -0.188 0.000 2.453 39 N HA -0.065 4.641 4.740 -0.057 0.000 0.183 39 N C 1.662 177.114 175.510 -0.096 0.000 1.041 39 N CA 1.231 54.210 53.050 -0.117 0.000 0.900 39 N CB 0.276 38.726 38.487 -0.062 0.000 0.961 39 N HN 0.444 nan 8.380 nan 0.000 0.443 40 I N 0.079 120.590 120.570 -0.099 0.000 3.366 40 I HA -0.001 4.135 4.170 -0.057 0.000 0.267 40 I C 1.571 177.640 176.117 -0.080 0.000 1.149 40 I CA 0.121 61.378 61.300 -0.071 0.000 1.436 40 I CB 0.133 38.105 38.000 -0.048 0.000 1.379 40 I HN -0.178 nan 8.210 nan 0.000 0.460 41 K N 1.733 122.076 120.400 -0.095 0.000 2.097 41 K HA 0.074 4.360 4.320 -0.057 0.000 0.205 41 K C 0.832 177.357 176.600 -0.124 0.000 1.050 41 K CA 1.091 57.329 56.287 -0.081 0.000 0.938 41 K CB -0.178 32.289 32.500 -0.054 0.000 0.718 41 K HN 0.289 nan 8.250 nan 0.000 0.442 42 A N 1.550 124.225 122.820 -0.241 0.000 3.453 42 A HA 0.264 4.550 4.320 -0.057 0.000 0.262 42 A C -2.006 175.386 177.584 -0.321 0.000 1.026 42 A CA -0.840 51.003 52.037 -0.323 0.000 0.938 42 A CB 0.673 19.278 19.000 -0.660 0.000 1.246 42 A HN -0.095 nan 8.150 nan 0.000 0.546 43 P HA -0.220 nan 4.420 nan 0.000 0.218 43 P C 0.534 177.756 177.300 -0.130 0.000 1.146 43 P CA 1.347 64.362 63.100 -0.142 0.000 0.820 43 P CB 0.359 32.011 31.700 -0.081 0.000 0.778 44 D N -0.428 119.886 120.400 -0.143 0.000 2.144 44 D HA -0.084 4.522 4.640 -0.057 0.000 0.200 44 D C 2.058 178.247 176.300 -0.185 0.000 0.978 44 D CA 0.812 54.741 54.000 -0.119 0.000 0.833 44 D CB -0.437 40.309 40.800 -0.091 0.000 0.961 44 D HN 0.044 nan 8.370 nan 0.000 0.470 45 V N 0.355 120.074 119.914 -0.324 0.000 2.453 45 V HA -0.161 3.925 4.120 -0.057 0.000 0.247 45 V C 2.632 178.604 176.094 -0.203 0.000 1.048 45 V CA 0.799 62.822 62.300 -0.461 0.000 1.049 45 V CB -0.362 31.044 31.823 -0.696 0.000 0.672 45 V HN 0.043 nan 8.190 nan 0.000 0.457 46 V N 0.029 119.841 119.914 -0.170 0.000 2.343 46 V HA -0.241 3.845 4.120 -0.057 0.000 0.247 46 V C 2.386 178.534 176.094 0.090 0.000 1.051 46 V CA 2.101 64.426 62.300 0.042 0.000 1.036 46 V CB -0.619 31.178 31.823 -0.043 0.000 0.654 46 V HN 0.522 nan 8.190 nan 0.000 0.451 47 L N 0.381 121.653 121.223 0.082 0.000 2.046 47 L HA -0.151 4.155 4.340 -0.057 0.000 0.208 47 L C 2.418 179.368 176.870 0.133 0.000 1.077 47 L CA 2.280 57.214 54.840 0.156 0.000 0.747 47 L CB -0.646 41.458 42.059 0.074 0.000 0.896 47 L HN 0.247 nan 8.230 nan 0.000 0.432 48 K N -0.908 119.514 120.400 0.037 0.000 2.009 48 K HA -0.147 4.139 4.320 -0.057 0.000 0.210 48 K C 1.877 178.522 176.600 0.075 0.000 1.049 48 K CA 2.119 58.426 56.287 0.035 0.000 0.929 48 K CB -0.425 32.040 32.500 -0.059 0.000 0.714 48 K HN 0.243 nan 8.250 nan 0.000 0.440 49 V N 1.212 121.170 119.914 0.073 0.000 2.287 49 V HA -0.307 3.779 4.120 -0.057 0.000 0.248 49 V C 2.354 178.508 176.094 0.100 0.000 1.053 49 V CA 2.097 64.408 62.300 0.020 0.000 1.027 49 V CB -0.790 31.021 31.823 -0.020 0.000 0.646 49 V HN 0.457 nan 8.190 nan 0.000 0.447 50 H N 0.287 119.549 119.070 0.321 0.000 2.319 50 H HA -0.143 4.379 4.556 -0.057 0.000 0.299 50 H C 2.597 178.041 175.328 0.194 0.000 1.092 50 H CA 2.060 58.319 56.048 0.352 0.000 1.302 50 H CB -0.184 29.734 29.762 0.261 0.000 1.373 50 H HN 0.302 nan 8.280 nan 0.000 0.497 51 R N 0.537 121.182 120.500 0.242 0.000 2.096 51 R HA -0.113 4.193 4.340 -0.057 0.000 0.235 51 R C 2.770 179.106 176.300 0.061 0.000 1.127 51 R CA 1.405 57.581 56.100 0.126 0.000 0.968 51 R CB -0.251 30.100 30.300 0.086 0.000 0.861 51 R HN 0.401 nan 8.270 nan 0.000 0.440 52 S N -0.710 114.986 115.700 -0.006 0.000 2.382 52 S HA -0.188 4.248 4.470 -0.057 0.000 0.228 52 S C 1.926 176.414 174.600 -0.187 0.000 1.027 52 S CA 1.026 59.143 58.200 -0.139 0.000 0.991 52 S CB -0.564 62.481 63.200 -0.259 0.000 0.823 52 S HN 0.391 nan 8.310 nan 0.000 0.469 53 Y N 1.349 121.643 120.300 -0.011 0.000 2.263 53 Y HA 0.174 4.690 4.550 -0.057 0.000 0.292 53 Y C 2.327 178.235 175.900 0.013 0.000 1.130 53 Y CA 0.877 58.969 58.100 -0.012 0.000 1.179 53 Y CB -0.304 38.158 38.460 0.003 0.000 0.998 53 Y HN 0.229 nan 8.280 nan 0.000 0.532 54 I N -0.236 120.438 120.570 0.174 0.000 2.226 54 I HA -0.250 3.886 4.170 -0.057 0.000 0.245 54 I C 2.574 178.722 176.117 0.053 0.000 1.100 54 I CA 1.326 62.684 61.300 0.097 0.000 1.374 54 I CB -0.280 37.766 38.000 0.076 0.000 1.057 54 I HN 0.202 nan 8.210 nan 0.000 0.413 55 E N 0.913 121.133 120.200 0.032 0.000 2.153 55 E HA -0.177 4.139 4.350 -0.057 0.000 0.194 55 E C 2.075 178.673 176.600 -0.004 0.000 0.988 55 E CA 1.339 57.741 56.400 0.004 0.000 0.811 55 E CB 0.036 29.728 29.700 -0.013 0.000 0.746 55 E HN 0.346 nan 8.360 nan 0.000 0.466 56 S N -1.218 114.481 115.700 -0.002 0.000 2.561 56 S HA 0.140 4.575 4.470 -0.057 0.000 0.225 56 S C 1.275 175.892 174.600 0.028 0.000 0.977 56 S CA 0.770 58.966 58.200 -0.006 0.000 0.926 56 S CB 0.478 63.660 63.200 -0.030 0.000 0.769 56 S HN 0.548 nan 8.310 nan 0.000 0.533 57 G N 0.560 109.389 108.800 0.047 0.000 2.318 57 G HA2 -0.174 3.752 3.960 -0.057 0.000 0.172 57 G HA3 -0.174 3.752 3.960 -0.057 0.000 0.172 57 G C 0.093 175.030 174.900 0.061 0.000 1.002 57 G CA -0.245 44.885 45.100 0.049 0.000 0.697 57 G HN 0.374 nan 8.290 nan 0.000 0.483 58 S N 1.453 117.206 115.700 0.088 0.000 2.546 58 S HA 0.272 4.708 4.470 -0.057 0.000 0.290 58 S C 0.749 175.351 174.600 0.003 0.000 1.290 58 S CA 0.342 58.580 58.200 0.062 0.000 1.069 58 S CB 0.940 64.194 63.200 0.090 0.000 0.846 58 S HN 0.327 nan 8.310 nan 0.000 0.495 59 D N 1.238 121.615 120.400 -0.038 0.000 2.366 59 D HA 0.118 4.724 4.640 -0.057 0.000 0.205 59 D C -0.092 176.105 176.300 -0.171 0.000 1.022 59 D CA 0.646 54.595 54.000 -0.086 0.000 0.868 59 D CB 0.497 41.246 40.800 -0.085 0.000 0.953 59 D HN 0.254 nan 8.370 nan 0.000 0.514 60 V N 1.878 121.674 119.914 -0.196 0.000 2.733 60 V HA 0.342 4.428 4.120 -0.057 0.000 0.306 60 V C -0.584 175.375 176.094 -0.226 0.000 1.084 60 V CA -1.108 60.980 62.300 -0.354 0.000 0.905 60 V CB 2.221 33.692 31.823 -0.586 0.000 1.010 60 V HN -0.075 nan 8.190 nan 0.000 0.424 61 I N 2.336 122.778 120.570 -0.213 0.000 2.740 61 I HA 0.728 4.864 4.170 -0.057 0.000 0.303 61 I C -0.718 175.344 176.117 -0.091 0.000 1.044 61 I CA -0.808 60.449 61.300 -0.072 0.000 1.064 61 I CB 1.688 39.695 38.000 0.011 0.000 1.249 61 I HN 0.402 nan 8.210 nan 0.000 0.433 62 L N 3.344 124.556 121.223 -0.017 0.000 2.322 62 L HA 0.559 4.865 4.340 -0.057 0.000 0.279 62 L C 0.462 177.295 176.870 -0.061 0.000 1.036 62 L CA -0.843 53.982 54.840 -0.025 0.000 0.807 62 L CB 1.842 43.894 42.059 -0.012 0.000 1.226 62 L HN 0.875 nan 8.230 nan 0.000 0.433 63 T N -1.411 113.122 114.554 -0.035 0.000 2.930 63 T HA 0.004 4.320 4.350 -0.057 0.000 0.306 63 T C 0.446 175.125 174.700 -0.036 0.000 1.045 63 T CA -0.644 61.447 62.100 -0.015 0.000 1.134 63 T CB 0.470 69.334 68.868 -0.007 0.000 0.961 63 T HN 0.521 nan 8.240 nan 0.000 0.545 64 N N 2.204 120.896 118.700 -0.014 0.000 3.103 64 N HA 0.074 4.780 4.740 -0.057 0.000 0.305 64 N C 0.669 176.202 175.510 0.038 0.000 1.232 64 N CA -0.090 52.945 53.050 -0.025 0.000 1.190 64 N CB -0.645 37.864 38.487 0.036 0.000 1.461 64 N HN 0.853 nan 8.380 nan 0.000 0.538 65 T N -2.584 112.003 114.554 0.055 0.000 3.399 65 T HA 0.089 4.405 4.350 -0.057 0.000 0.305 65 T C 1.140 175.901 174.700 0.101 0.000 0.983 65 T CA -0.558 61.579 62.100 0.062 0.000 0.967 65 T CB -1.122 67.764 68.868 0.031 0.000 1.186 65 T HN 0.205 nan 8.240 nan 0.000 0.504 66 F N 3.209 123.159 119.950 0.000 0.000 2.087 66 F HA 0.002 4.495 4.527 -0.057 0.000 0.299 66 F C 2.025 177.843 175.800 0.030 0.000 1.100 66 F CA 2.123 60.134 58.000 0.018 0.000 1.226 66 F CB -0.271 38.734 39.000 0.009 0.000 0.983 66 F HN 0.393 nan 8.300 nan 0.000 0.479 67 G N -0.937 107.879 108.800 0.026 0.000 3.434 67 G HA2 0.354 4.280 3.960 -0.057 0.000 0.258 67 G HA3 0.354 4.280 3.960 -0.057 0.000 0.258 67 G C 0.307 175.172 174.900 -0.059 0.000 1.128 67 G CA 0.229 45.274 45.100 -0.091 0.000 0.792 67 G HN 0.526 nan 8.290 nan 0.000 0.539 68 A N 1.544 124.349 122.820 -0.025 0.000 3.077 68 A HA 0.561 4.847 4.320 -0.057 0.000 0.255 68 A C 0.795 178.377 177.584 -0.003 0.000 1.728 68 A CA 0.142 52.173 52.037 -0.009 0.000 1.383 68 A CB -0.819 18.185 19.000 0.007 0.000 1.097 68 A HN 0.410 nan 8.150 nan 0.000 0.634 69 T N -3.606 110.934 114.554 -0.023 0.000 2.906 69 T HA 0.477 4.793 4.350 -0.057 0.000 0.295 69 T C 0.907 175.568 174.700 -0.065 0.000 1.061 69 T CA -0.831 61.244 62.100 -0.042 0.000 1.000 69 T CB 1.399 70.220 68.868 -0.078 0.000 1.103 69 T HN 0.356 nan 8.240 nan 0.000 0.486 70 R N 0.345 120.797 120.500 -0.081 0.000 2.113 70 R HA -0.114 4.192 4.340 -0.057 0.000 0.244 70 R C 2.310 178.567 176.300 -0.072 0.000 1.142 70 R CA 2.192 58.249 56.100 -0.071 0.000 0.953 70 R CB -0.527 29.725 30.300 -0.081 0.000 0.860 70 R HN 0.709 nan 8.270 nan 0.000 0.438 71 M N -0.190 119.343 119.600 -0.111 0.000 2.159 71 M HA -0.178 4.268 4.480 -0.057 0.000 0.263 71 M C 2.207 178.485 176.300 -0.037 0.000 1.063 71 M CA 1.478 56.723 55.300 -0.093 0.000 1.110 71 M CB -0.093 32.427 32.600 -0.134 0.000 1.374 71 M HN -0.090 nan 8.290 nan 0.000 0.411 72 K N 1.018 121.400 120.400 -0.030 0.000 2.044 72 K HA 0.025 4.311 4.320 -0.057 0.000 0.204 72 K C 1.556 178.215 176.600 0.098 0.000 1.049 72 K CA 1.250 57.553 56.287 0.026 0.000 0.945 72 K CB -0.445 32.039 32.500 -0.027 0.000 0.724 72 K HN 0.255 nan 8.250 nan 0.000 0.440 73 L N 0.632 121.881 121.223 0.043 0.000 2.131 73 L HA -0.088 4.218 4.340 -0.057 0.000 0.210 73 L C 2.645 179.574 176.870 0.099 0.000 1.092 73 L CA 1.317 56.197 54.840 0.067 0.000 0.759 73 L CB -0.416 41.653 42.059 0.017 0.000 0.903 73 L HN 0.253 nan 8.230 nan 0.000 0.435 74 R N 1.116 121.646 120.500 0.050 0.000 2.127 74 R HA -0.186 4.120 4.340 -0.057 0.000 0.238 74 R C 1.790 178.100 176.300 0.017 0.000 1.134 74 R CA 1.393 57.505 56.100 0.020 0.000 0.975 74 R CB 0.033 30.325 30.300 -0.013 0.000 0.865 74 R HN 0.243 nan 8.270 nan 0.000 0.447 75 K N -0.954 119.473 120.400 0.045 0.000 2.487 75 K HA -0.019 4.267 4.320 -0.057 0.000 0.192 75 K C -0.022 176.383 176.600 -0.325 0.000 1.027 75 K CA 0.575 56.808 56.287 -0.090 0.000 1.054 75 K CB 0.318 32.773 32.500 -0.075 0.000 0.824 75 K HN 0.356 nan 8.250 nan 0.000 0.510 76 H N -1.611 117.459 119.070 -0.000 0.000 2.885 76 H HA 0.217 4.739 4.556 -0.057 0.000 0.254 76 H C 0.451 175.782 175.328 0.004 0.000 1.185 76 H CA -0.008 56.044 56.048 0.007 0.000 1.029 76 H CB 1.254 31.026 29.762 0.016 0.000 1.743 76 H HN 0.176 nan 8.280 nan 0.000 0.632 77 G N 1.323 110.161 108.800 0.063 0.000 2.305 77 G HA2 -0.287 3.639 3.960 -0.057 0.000 0.287 77 G HA3 -0.287 3.639 3.960 -0.057 0.000 0.287 77 G C 0.355 175.282 174.900 0.044 0.000 1.036 77 G CA 0.754 45.877 45.100 0.038 0.000 0.887 77 G HN 0.483 nan 8.290 nan 0.000 0.505 78 L N -1.017 120.238 121.223 0.054 0.000 3.333 78 L HA 0.300 4.606 4.340 -0.057 0.000 0.299 78 L C 1.884 178.766 176.870 0.018 0.000 1.256 78 L CA 0.430 55.291 54.840 0.034 0.000 1.037 78 L CB 0.485 42.568 42.059 0.039 0.000 1.423 78 L HN 0.389 nan 8.230 nan 0.000 0.605 79 E N 0.986 121.195 120.200 0.015 0.000 2.118 79 E HA -0.261 4.055 4.350 -0.057 0.000 0.195 79 E C 0.919 177.516 176.600 -0.005 0.000 0.992 79 E CA 1.821 58.221 56.400 0.000 0.000 0.804 79 E CB 0.291 29.987 29.700 -0.007 0.000 0.741 79 E HN 0.379 nan 8.360 nan 0.000 0.458 80 D N -0.096 120.302 120.400 -0.003 0.000 2.371 80 D HA -0.067 4.539 4.640 -0.057 0.000 0.221 80 D C 0.774 177.071 176.300 -0.005 0.000 0.986 80 D CA 0.619 54.616 54.000 -0.006 0.000 0.899 80 D CB 0.198 40.995 40.800 -0.004 0.000 0.902 80 D HN 0.053 nan 8.370 nan 0.000 0.530 81 K N 0.312 120.710 120.400 -0.003 0.000 2.437 81 K HA 0.127 4.413 4.320 -0.057 0.000 0.205 81 K C 1.492 178.087 176.600 -0.007 0.000 1.026 81 K CA -0.296 55.988 56.287 -0.005 0.000 1.153 81 K CB 0.391 32.889 32.500 -0.004 0.000 0.863 81 K HN 0.130 nan 8.250 nan 0.000 0.502 82 L N 1.816 123.034 121.223 -0.008 0.000 1.971 82 L HA -0.217 4.089 4.340 -0.057 0.000 0.215 82 L C 1.664 178.530 176.870 -0.007 0.000 1.072 82 L CA 2.085 56.920 54.840 -0.009 0.000 0.758 82 L CB -0.335 41.717 42.059 -0.012 0.000 0.889 82 L HN 0.202 nan 8.230 nan 0.000 0.433 83 D N -0.789 119.606 120.400 -0.008 0.000 2.104 83 D HA -0.147 4.459 4.640 -0.057 0.000 0.194 83 D C -0.298 175.998 176.300 -0.007 0.000 0.994 83 D CA 2.153 56.149 54.000 -0.007 0.000 0.830 83 D CB -1.089 39.708 40.800 -0.006 0.000 0.959 83 D HN 0.352 nan 8.370 nan 0.000 0.452 84 P HA -0.076 nan 4.420 nan 0.000 0.215 84 P C 1.788 179.080 177.300 -0.014 0.000 1.157 84 P CA 0.767 63.860 63.100 -0.011 0.000 0.863 84 P CB 0.039 31.732 31.700 -0.012 0.000 0.787 85 I N -1.117 119.445 120.570 -0.013 0.000 2.127 85 I HA -0.226 3.910 4.170 -0.057 0.000 0.241 85 I C 2.195 178.307 176.117 -0.009 0.000 1.075 85 I CA 1.538 62.829 61.300 -0.015 0.000 1.334 85 I CB -0.839 37.153 38.000 -0.013 0.000 1.040 85 I HN -0.176 nan 8.210 nan 0.000 0.405 86 V N 0.704 120.616 119.914 -0.005 0.000 2.307 86 V HA -0.238 3.848 4.120 -0.057 0.000 0.245 86 V C 2.534 178.627 176.094 -0.003 0.000 1.045 86 V CA 1.781 64.080 62.300 -0.001 0.000 1.024 86 V CB -0.796 31.028 31.823 0.001 0.000 0.651 86 V HN 0.351 nan 8.190 nan 0.000 0.449 87 R N 0.217 120.715 120.500 -0.005 0.000 2.081 87 R HA -0.145 4.161 4.340 -0.057 0.000 0.235 87 R C 2.246 178.542 176.300 -0.006 0.000 1.131 87 R CA 1.699 57.796 56.100 -0.005 0.000 0.960 87 R CB -0.454 29.843 30.300 -0.006 0.000 0.856 87 R HN 0.493 nan 8.270 nan 0.000 0.436 88 N N 0.789 119.484 118.700 -0.008 0.000 2.120 88 N HA -0.119 4.587 4.740 -0.057 0.000 0.188 88 N C 1.636 177.146 175.510 0.000 0.000 1.024 88 N CA 1.524 54.568 53.050 -0.009 0.000 0.852 88 N CB -0.375 38.101 38.487 -0.019 0.000 1.003 88 N HN 0.215 nan 8.380 nan 0.000 0.424 89 A N 0.316 123.139 122.820 0.004 0.000 1.908 89 A HA -0.106 4.180 4.320 -0.057 0.000 0.218 89 A C 2.385 179.979 177.584 0.017 0.000 1.181 89 A CA 1.491 53.543 52.037 0.025 0.000 0.627 89 A CB -0.790 18.223 19.000 0.022 0.000 0.818 89 A HN 0.123 nan 8.150 nan 0.000 0.445 90 V N -0.188 119.725 119.914 -0.002 0.000 2.453 90 V HA -0.215 3.871 4.120 -0.057 0.000 0.247 90 V C 2.593 178.672 176.094 -0.024 0.000 1.048 90 V CA 2.050 64.339 62.300 -0.018 0.000 1.049 90 V CB -0.804 31.012 31.823 -0.013 0.000 0.672 90 V HN 0.522 nan 8.190 nan 0.000 0.457 91 R N -0.158 120.334 120.500 -0.013 0.000 2.075 91 R HA -0.037 4.268 4.340 -0.057 0.000 0.232 91 R C 2.248 178.543 176.300 -0.010 0.000 1.126 91 R CA 1.502 57.595 56.100 -0.012 0.000 0.963 91 R CB -0.384 29.912 30.300 -0.007 0.000 0.858 91 R HN 0.426 nan 8.270 nan 0.000 0.435 92 I N 0.680 121.254 120.570 0.007 0.000 2.202 92 I HA -0.243 3.893 4.170 -0.057 0.000 0.242 92 I C 2.635 178.758 176.117 0.010 0.000 1.091 92 I CA 1.235 62.559 61.300 0.039 0.000 1.368 92 I CB -0.446 37.611 38.000 0.094 0.000 1.058 92 I HN 0.182 nan 8.210 nan 0.000 0.410 93 A N 0.712 123.479 122.820 -0.087 0.000 1.902 93 A HA -0.194 4.092 4.320 -0.057 0.000 0.217 93 A C 2.427 179.890 177.584 -0.202 0.000 1.181 93 A CA 1.353 53.175 52.037 -0.358 0.000 0.623 93 A CB -0.494 18.274 19.000 -0.385 0.000 0.818 93 A HN 0.255 nan 8.150 nan 0.000 0.443 94 R N -0.742 119.694 120.500 -0.106 0.000 2.073 94 R HA -0.131 4.175 4.340 -0.057 0.000 0.234 94 R C 2.431 178.702 176.300 -0.049 0.000 1.134 94 R CA 1.628 57.687 56.100 -0.069 0.000 0.952 94 R CB -0.529 29.746 30.300 -0.042 0.000 0.850 94 R HN 0.647 nan 8.270 nan 0.000 0.433 95 R N 0.342 120.824 120.500 -0.030 0.000 2.127 95 R HA -0.105 4.201 4.340 -0.057 0.000 0.238 95 R C 1.995 178.294 176.300 -0.003 0.000 1.134 95 R CA 1.558 57.652 56.100 -0.010 0.000 0.975 95 R CB -0.092 30.210 30.300 0.004 0.000 0.865 95 R HN 0.209 nan 8.270 nan 0.000 0.447 96 A N 0.382 123.199 122.820 -0.004 0.000 1.898 96 A HA 0.084 4.370 4.320 -0.057 0.000 0.214 96 A C 2.304 179.887 177.584 -0.003 0.000 1.183 96 A CA 1.054 53.105 52.037 0.024 0.000 0.622 96 A CB -0.576 18.478 19.000 0.091 0.000 0.824 96 A HN 0.470 nan 8.150 nan 0.000 0.444 97 A N -1.138 121.651 122.820 -0.052 0.000 1.940 97 A HA 0.291 4.577 4.320 -0.057 0.000 0.219 97 A C 2.259 179.820 177.584 -0.040 0.000 1.176 97 A CA 2.109 54.111 52.037 -0.059 0.000 0.631 97 A CB -1.278 17.661 19.000 -0.101 0.000 0.814 97 A HN 2.024 nan 8.150 nan 0.000 0.446 98 G N -1.007 107.773 108.800 -0.033 0.000 2.543 98 G HA2 -0.340 3.586 3.960 -0.057 0.000 0.286 98 G HA3 -0.340 3.586 3.960 -0.057 0.000 0.286 98 G C 0.513 175.394 174.900 -0.033 0.000 1.153 98 G CA 0.475 45.560 45.100 -0.025 0.000 0.968 98 G HN 0.493 nan 8.290 nan 0.000 0.544 99 E N 0.983 121.164 120.200 -0.032 0.000 2.463 99 E HA 0.203 4.519 4.350 -0.057 0.000 0.193 99 E C 0.760 177.328 176.600 -0.054 0.000 1.041 99 E CA -0.098 56.279 56.400 -0.037 0.000 0.879 99 E CB 0.270 29.952 29.700 -0.029 0.000 0.997 99 E HN 0.210 nan 8.360 nan 0.000 0.478 100 K N 0.727 121.089 120.400 -0.063 0.000 2.138 100 K HA 0.246 4.532 4.320 -0.057 0.000 0.251 100 K C -0.130 176.393 176.600 -0.127 0.000 1.015 100 K CA -0.133 56.099 56.287 -0.092 0.000 0.917 100 K CB 0.557 33.008 32.500 -0.082 0.000 1.021 100 K HN -0.055 nan 8.250 nan 0.000 0.485 101 L N 1.481 122.586 121.223 -0.197 0.000 2.397 101 L HA 0.274 4.580 4.340 -0.057 0.000 0.271 101 L C -0.490 176.194 176.870 -0.310 0.000 1.148 101 L CA -0.742 53.939 54.840 -0.265 0.000 0.825 101 L CB 0.941 42.741 42.059 -0.432 0.000 1.117 101 L HN 0.171 nan 8.230 nan 0.000 0.456 102 V N 3.586 123.389 119.914 -0.186 0.000 2.378 102 V HA 0.407 4.493 4.120 -0.057 0.000 0.288 102 V C -0.440 175.717 176.094 0.106 0.000 1.016 102 V CA -0.442 61.787 62.300 -0.118 0.000 0.840 102 V CB 1.373 33.148 31.823 -0.079 0.000 0.994 102 V HN 0.323 nan 8.190 nan 0.000 0.431 103 F N 2.288 122.186 119.950 -0.088 0.000 2.443 103 F HA 0.676 5.169 4.527 -0.056 0.000 0.335 103 F C 0.926 176.668 175.800 -0.097 0.000 1.104 103 F CA -1.614 56.335 58.000 -0.085 0.000 1.013 103 F CB 1.834 40.787 39.000 -0.078 0.000 1.136 103 F HN 0.527 nan 8.300 nan 0.000 0.470 104 G N 1.618 110.455 108.800 0.060 0.000 2.351 104 G HA2 0.252 4.178 3.960 -0.057 0.000 0.287 104 G HA3 0.252 4.178 3.960 -0.057 0.000 0.287 104 G C -0.830 174.024 174.900 -0.078 0.000 1.159 104 G CA -0.301 44.781 45.100 -0.030 0.000 0.929 104 G HN 0.508 nan 8.290 nan 0.000 0.435 105 D N 2.379 122.765 120.400 -0.023 0.000 2.313 105 D HA 0.301 4.906 4.640 -0.057 0.000 0.239 105 D C 0.030 176.337 176.300 0.012 0.000 1.142 105 D CA -0.306 53.699 54.000 0.007 0.000 0.847 105 D CB 0.522 41.368 40.800 0.077 0.000 1.082 105 D HN 0.202 nan 8.370 nan 0.000 0.480 106 I N 3.573 124.123 120.570 -0.033 0.000 2.439 106 I HA 0.433 4.568 4.170 -0.057 0.000 0.285 106 I C 0.912 177.104 176.117 0.125 0.000 1.021 106 I CA -0.946 60.378 61.300 0.041 0.000 1.091 106 I CB 1.965 40.021 38.000 0.094 0.000 1.242 106 I HN 0.359 nan 8.210 nan 0.000 0.439 107 G N 6.675 115.284 108.800 -0.317 0.000 2.535 107 G HA2 0.633 4.559 3.960 -0.057 0.000 0.303 107 G HA3 0.633 4.559 3.960 -0.057 0.000 0.303 107 G C -2.706 171.873 174.900 -0.536 0.000 1.237 107 G CA -1.241 43.378 45.100 -0.802 0.000 0.986 107 G HN 0.299 nan 8.290 nan 0.000 0.494 108 P HA 0.110 nan 4.420 nan 0.000 0.274 108 P C 0.809 177.945 177.300 -0.273 0.000 1.256 108 P CA 0.177 62.829 63.100 -0.747 0.000 0.795 108 P CB 1.055 32.184 31.700 -0.952 0.000 1.038 109 T N -4.689 109.814 114.554 -0.084 0.000 3.054 109 T HA 0.205 4.521 4.350 -0.057 0.000 0.259 109 T C 1.374 176.077 174.700 0.005 0.000 1.092 109 T CA 0.901 62.991 62.100 -0.016 0.000 1.121 109 T CB -1.026 67.885 68.868 0.072 0.000 0.912 109 T HN 0.708 nan 8.240 nan 0.000 0.489 110 G N 0.977 109.773 108.800 -0.006 0.000 2.157 110 G HA2 -0.172 3.754 3.960 -0.057 0.000 0.248 110 G HA3 -0.172 3.754 3.960 -0.057 0.000 0.248 110 G C -0.290 174.642 174.900 0.054 0.000 0.979 110 G CA -0.074 45.038 45.100 0.020 0.000 0.650 110 G HN 0.577 nan 8.290 nan 0.000 0.529 111 E N 0.301 120.568 120.200 0.112 0.000 2.151 111 E HA 0.556 4.872 4.350 -0.057 0.000 0.275 111 E C 0.130 176.873 176.600 0.239 0.000 0.936 111 E CA -0.890 55.598 56.400 0.146 0.000 0.777 111 E CB 1.723 31.497 29.700 0.124 0.000 1.108 111 E HN 0.100 nan 8.360 nan 0.000 0.401 112 L N 4.424 125.733 121.223 0.143 0.000 2.417 112 L HA 0.288 4.594 4.340 -0.057 0.000 0.268 112 L C -2.089 174.893 176.870 0.187 0.000 1.158 112 L CA -2.040 52.875 54.840 0.125 0.000 0.819 112 L CB -0.333 41.746 42.059 0.034 0.000 1.112 112 L HN 0.225 nan 8.230 nan 0.000 0.458 113 P HA 0.064 nan 4.420 nan 0.000 0.274 113 P C -1.055 176.221 177.300 -0.040 0.000 1.231 113 P CA -0.227 62.979 63.100 0.177 0.000 0.790 113 P CB 0.288 32.013 31.700 0.042 0.000 0.951 114 Y N 5.127 125.372 120.300 -0.092 0.000 2.397 114 Y HA 0.153 4.669 4.550 -0.058 0.000 0.335 114 Y C -1.335 174.444 175.900 -0.201 0.000 1.213 114 Y CA -1.514 56.517 58.100 -0.114 0.000 1.391 114 Y CB 0.443 38.867 38.460 -0.059 0.000 1.293 114 Y HN 0.375 nan 8.280 nan 0.000 0.557 115 P HA -0.037 nan 4.420 nan 0.000 0.249 115 P C 1.012 178.062 177.300 -0.417 0.000 1.229 115 P CA 0.855 63.325 63.100 -1.049 0.000 0.788 115 P CB 0.284 31.414 31.700 -0.949 0.000 1.072 116 L N -1.133 119.901 121.223 -0.314 0.000 2.056 116 L HA -0.004 4.302 4.340 -0.057 0.000 0.207 116 L C 1.878 178.702 176.870 -0.077 0.000 1.078 116 L CA 1.683 56.424 54.840 -0.165 0.000 0.749 116 L CB -1.094 40.868 42.059 -0.160 0.000 0.901 116 L HN 0.101 nan 8.230 nan 0.000 0.433 117 G N -1.434 107.342 108.800 -0.040 0.000 3.135 117 G HA2 0.310 4.236 3.960 -0.057 0.000 0.159 117 G HA3 0.310 4.236 3.960 -0.057 0.000 0.159 117 G C 0.334 175.309 174.900 0.124 0.000 1.244 117 G CA 0.502 45.622 45.100 0.034 0.000 0.965 117 G HN 0.161 nan 8.290 nan 0.000 0.599 118 S N -1.416 114.345 115.700 0.102 0.000 2.847 118 S HA 0.250 4.686 4.470 -0.057 0.000 0.254 118 S C 0.118 174.701 174.600 -0.029 0.000 1.039 118 S CA -0.084 58.188 58.200 0.120 0.000 1.113 118 S CB 0.363 63.582 63.200 0.032 0.000 1.092 118 S HN 0.374 nan 8.310 nan 0.000 0.620 119 T N 3.537 118.053 114.554 -0.064 0.000 2.780 119 T HA 0.513 4.829 4.350 -0.057 0.000 0.294 119 T C -0.077 174.509 174.700 -0.189 0.000 0.949 119 T CA -0.355 61.575 62.100 -0.283 0.000 1.074 119 T CB 0.835 69.308 68.868 -0.657 0.000 0.910 119 T HN 0.291 nan 8.240 nan 0.000 0.501 120 L N 2.681 123.789 121.223 -0.191 0.000 2.421 120 L HA 0.378 4.684 4.340 -0.057 0.000 0.263 120 L C 1.603 178.512 176.870 0.066 0.000 1.122 120 L CA -0.773 54.059 54.840 -0.013 0.000 0.804 120 L CB 0.431 42.468 42.059 -0.036 0.000 1.150 120 L HN 0.618 nan 8.230 nan 0.000 0.457 121 F N 1.414 121.447 119.950 0.138 0.000 2.087 121 F HA -0.306 4.188 4.527 -0.055 0.000 0.299 121 F C 2.320 178.252 175.800 0.219 0.000 1.100 121 F CA 2.171 60.331 58.000 0.265 0.000 1.226 121 F CB 0.084 39.188 39.000 0.175 0.000 0.983 121 F HN 0.678 nan 8.300 nan 0.000 0.479 122 E N 0.633 120.951 120.200 0.196 0.000 2.118 122 E HA -0.283 4.032 4.350 -0.057 0.000 0.195 122 E C 2.113 178.717 176.600 0.007 0.000 0.992 122 E CA 1.813 58.266 56.400 0.088 0.000 0.804 122 E CB -0.464 29.292 29.700 0.094 0.000 0.741 122 E HN 0.694 nan 8.360 nan 0.000 0.458 123 E N -1.240 118.904 120.200 -0.093 0.000 2.107 123 E HA -0.144 4.172 4.350 -0.057 0.000 0.191 123 E C 1.807 178.289 176.600 -0.197 0.000 0.982 123 E CA 0.807 57.102 56.400 -0.176 0.000 0.809 123 E CB -0.274 29.253 29.700 -0.288 0.000 0.756 123 E HN 0.397 nan 8.360 nan 0.000 0.459 124 F N -0.375 119.484 119.950 -0.151 0.000 2.134 124 F HA -0.190 4.302 4.527 -0.057 0.000 0.299 124 F C 2.282 177.980 175.800 -0.169 0.000 1.097 124 F CA 1.086 58.968 58.000 -0.197 0.000 1.264 124 F CB -0.325 38.661 39.000 -0.025 0.000 1.001 124 F HN 0.154 nan 8.300 nan 0.000 0.479 125 Y N 1.450 121.683 120.300 -0.113 0.000 2.097 125 Y HA -0.288 4.229 4.550 -0.056 0.000 0.282 125 Y C 2.264 178.153 175.900 -0.019 0.000 1.152 125 Y CA 2.068 60.098 58.100 -0.117 0.000 1.136 125 Y CB -0.587 37.707 38.460 -0.277 0.000 0.975 125 Y HN 0.086 nan 8.280 nan 0.000 0.498 126 E N -0.391 119.817 120.200 0.014 0.000 2.110 126 E HA -0.236 4.080 4.350 -0.057 0.000 0.193 126 E C 1.936 178.453 176.600 -0.139 0.000 0.988 126 E CA 1.104 57.469 56.400 -0.059 0.000 0.804 126 E CB -0.327 29.384 29.700 0.019 0.000 0.745 126 E HN 0.521 nan 8.360 nan 0.000 0.458 127 N N 0.490 119.072 118.700 -0.196 0.000 2.043 127 N HA -0.193 4.513 4.740 -0.057 0.000 0.193 127 N C 1.432 176.772 175.510 -0.282 0.000 1.037 127 N CA 1.462 54.334 53.050 -0.296 0.000 0.851 127 N CB -0.176 38.024 38.487 -0.478 0.000 1.027 127 N HN 0.004 nan 8.380 nan 0.000 0.422 128 F N 0.629 120.551 119.950 -0.047 0.000 2.259 128 F HA 0.154 4.647 4.527 -0.057 0.000 0.298 128 F C 2.566 178.325 175.800 -0.069 0.000 1.088 128 F CA 0.660 58.648 58.000 -0.019 0.000 1.358 128 F CB -0.649 38.326 39.000 -0.042 0.000 1.040 128 F HN 0.076 nan 8.300 nan 0.000 0.505 129 R N 0.865 121.331 120.500 -0.057 0.000 2.083 129 R HA -0.244 4.062 4.340 -0.057 0.000 0.237 129 R C 2.203 178.481 176.300 -0.036 0.000 1.137 129 R CA 2.046 58.071 56.100 -0.126 0.000 0.951 129 R CB -0.417 29.696 30.300 -0.311 0.000 0.851 129 R HN 0.369 nan 8.270 nan 0.000 0.434 130 E N -0.757 119.419 120.200 -0.039 0.000 2.118 130 E HA -0.158 4.158 4.350 -0.057 0.000 0.195 130 E C 1.445 178.048 176.600 0.006 0.000 0.992 130 E CA 1.965 58.353 56.400 -0.019 0.000 0.804 130 E CB 0.008 29.689 29.700 -0.032 0.000 0.741 130 E HN 0.322 nan 8.360 nan 0.000 0.458 131 T N -0.232 114.341 114.554 0.032 0.000 2.857 131 T HA -0.067 4.249 4.350 -0.057 0.000 0.266 131 T C 1.805 176.533 174.700 0.047 0.000 1.048 131 T CA 1.005 63.133 62.100 0.047 0.000 1.139 131 T CB -0.033 68.887 68.868 0.087 0.000 0.874 131 T HN 0.022 nan 8.240 nan 0.000 0.455 132 V N 1.617 121.572 119.914 0.069 0.000 2.407 132 V HA -0.164 3.922 4.120 -0.057 0.000 0.248 132 V C 2.434 178.539 176.094 0.017 0.000 1.055 132 V CA 1.624 63.950 62.300 0.043 0.000 1.049 132 V CB -0.550 31.319 31.823 0.077 0.000 0.662 132 V HN 0.552 nan 8.190 nan 0.000 0.455 133 E N 0.055 120.265 120.200 0.015 0.000 2.058 133 E HA -0.221 4.094 4.350 -0.057 0.000 0.194 133 E C 2.173 178.776 176.600 0.006 0.000 0.997 133 E CA 1.716 58.121 56.400 0.009 0.000 0.801 133 E CB -0.241 29.462 29.700 0.006 0.000 0.746 133 E HN 0.555 nan 8.360 nan 0.000 0.450 134 I N 0.595 121.168 120.570 0.006 0.000 2.179 134 I HA -0.314 3.822 4.170 -0.057 0.000 0.242 134 I C 2.564 178.681 176.117 0.000 0.000 1.088 134 I CA 1.193 62.494 61.300 0.003 0.000 1.357 134 I CB -0.251 37.750 38.000 0.002 0.000 1.051 134 I HN 0.159 nan 8.210 nan 0.000 0.409 135 M N -0.076 119.523 119.600 -0.002 0.000 2.117 135 M HA -0.185 4.261 4.480 -0.057 0.000 0.262 135 M C 2.386 178.682 176.300 -0.006 0.000 1.065 135 M CA 1.586 56.881 55.300 -0.008 0.000 1.114 135 M CB -0.346 32.241 32.600 -0.022 0.000 1.361 135 M HN 0.085 nan 8.290 nan 0.000 0.408 136 V N 0.363 120.275 119.914 -0.004 0.000 2.407 136 V HA -0.252 3.834 4.120 -0.057 0.000 0.248 136 V C 2.010 178.107 176.094 0.004 0.000 1.055 136 V CA 1.868 64.169 62.300 0.001 0.000 1.049 136 V CB -0.770 31.056 31.823 0.005 0.000 0.662 136 V HN 0.487 nan 8.190 nan 0.000 0.455 137 E N -0.138 120.065 120.200 0.004 0.000 2.077 137 E HA -0.200 4.116 4.350 -0.057 0.000 0.193 137 E C 2.017 178.619 176.600 0.002 0.000 0.989 137 E CA 1.169 57.572 56.400 0.004 0.000 0.800 137 E CB -0.124 29.578 29.700 0.003 0.000 0.746 137 E HN 0.547 nan 8.360 nan 0.000 0.452 138 E N -0.281 119.919 120.200 0.000 0.000 2.511 138 E HA 0.001 4.317 4.350 -0.057 0.000 0.196 138 E C 0.725 177.325 176.600 -0.001 0.000 1.066 138 E CA 0.594 56.993 56.400 -0.002 0.000 0.871 138 E CB 0.400 30.097 29.700 -0.004 0.000 0.863 138 E HN 0.381 nan 8.360 nan 0.000 0.520 139 G N 1.754 110.556 108.800 0.003 0.000 2.248 139 G HA2 -0.271 3.655 3.960 -0.057 0.000 0.263 139 G HA3 -0.271 3.655 3.960 -0.057 0.000 0.263 139 G C 0.507 175.415 174.900 0.012 0.000 1.082 139 G CA 0.328 45.432 45.100 0.007 0.000 0.863 139 G HN 0.245 nan 8.290 nan 0.000 0.495 140 V N -2.813 117.110 119.914 0.016 0.000 3.051 140 V HA 0.519 4.605 4.120 -0.057 0.000 0.306 140 V C 1.039 177.175 176.094 0.069 0.000 1.083 140 V CA 0.243 62.566 62.300 0.038 0.000 1.104 140 V CB 1.253 33.095 31.823 0.031 0.000 1.027 140 V HN 0.129 nan 8.190 nan 0.000 0.483 141 D N 1.962 122.448 120.400 0.142 0.000 2.328 141 D HA 0.388 4.994 4.640 -0.057 0.000 0.226 141 D C 0.696 177.134 176.300 0.230 0.000 1.066 141 D CA 1.401 55.514 54.000 0.187 0.000 0.861 141 D CB 0.648 41.561 40.800 0.189 0.000 0.912 141 D HN 1.112 nan 8.370 nan 0.000 0.521 142 G N -0.030 108.824 108.800 0.090 0.000 2.321 142 G HA2 0.301 4.227 3.960 -0.057 0.000 0.298 142 G HA3 0.301 4.227 3.960 -0.057 0.000 0.298 142 G C -1.932 172.756 174.900 -0.354 0.000 1.385 142 G CA -0.791 44.150 45.100 -0.265 0.000 0.856 142 G HN -0.058 nan 8.290 nan 0.000 0.584 143 I N 0.911 121.208 120.570 -0.456 0.000 2.582 143 I HA 0.544 4.680 4.170 -0.057 0.000 0.292 143 I C -0.825 174.935 176.117 -0.595 0.000 1.066 143 I CA -1.025 59.989 61.300 -0.477 0.000 1.053 143 I CB 1.714 39.415 38.000 -0.500 0.000 1.241 143 I HN 0.506 nan 8.210 nan 0.000 0.421 144 I N 6.537 126.780 120.570 -0.546 0.000 2.418 144 I HA 0.406 4.542 4.170 -0.057 0.000 0.287 144 I C -1.298 174.519 176.117 -0.501 0.000 1.008 144 I CA -0.730 60.284 61.300 -0.476 0.000 1.104 144 I CB 1.387 39.223 38.000 -0.273 0.000 1.264 144 I HN 0.283 nan 8.210 nan 0.000 0.438 145 F N 6.586 126.379 119.950 -0.261 0.000 2.404 145 F HA 0.301 4.794 4.527 -0.056 0.000 0.359 145 F C 0.974 176.767 175.800 -0.011 0.000 1.134 145 F CA -0.381 57.488 58.000 -0.218 0.000 1.160 145 F CB 0.590 39.164 39.000 -0.710 0.000 1.186 145 F HN 0.319 nan 8.300 nan 0.000 0.526 146 E N 1.396 121.819 120.200 0.373 0.000 2.266 146 E HA 0.189 4.505 4.350 -0.057 0.000 0.277 146 E C 0.504 177.432 176.600 0.548 0.000 1.018 146 E CA -0.120 56.545 56.400 0.442 0.000 0.840 146 E CB 1.353 31.330 29.700 0.462 0.000 1.082 146 E HN 0.688 nan 8.360 nan 0.000 0.395 147 T N 0.593 115.388 114.554 0.402 0.000 3.996 147 T HA -0.235 4.081 4.350 -0.057 0.000 0.348 147 T C 0.092 174.847 174.700 0.092 0.000 0.757 147 T CA 0.572 62.811 62.100 0.232 0.000 1.898 147 T CB -1.969 67.073 68.868 0.289 0.000 1.861 147 T HN 0.274 nan 8.240 nan 0.000 0.821 148 F N 1.845 121.737 119.950 -0.097 0.000 2.418 148 F HA 0.461 4.954 4.527 -0.057 0.000 0.341 148 F C 1.609 177.245 175.800 -0.273 0.000 1.120 148 F CA -0.224 57.664 58.000 -0.188 0.000 1.232 148 F CB 1.287 40.129 39.000 -0.263 0.000 1.175 148 F HN 0.228 nan 8.300 nan 0.000 0.569 149 S N -1.134 114.485 115.700 -0.134 0.000 2.666 149 S HA 0.197 4.633 4.470 -0.057 0.000 0.239 149 S C -0.419 174.115 174.600 -0.111 0.000 1.031 149 S CA -0.383 57.711 58.200 -0.177 0.000 1.015 149 S CB -0.066 63.052 63.200 -0.136 0.000 0.981 149 S HN 0.599 nan 8.310 nan 0.000 0.547 150 D N 1.261 121.635 120.400 -0.043 0.000 2.757 150 D HA 0.393 4.998 4.640 -0.057 0.000 0.249 150 D C 1.295 177.645 176.300 0.083 0.000 1.168 150 D CA -0.783 53.236 54.000 0.032 0.000 0.870 150 D CB 1.216 42.043 40.800 0.045 0.000 1.411 150 D HN 0.043 nan 8.370 nan 0.000 0.525 151 I N 2.953 123.603 120.570 0.134 0.000 2.493 151 I HA -0.085 4.051 4.170 -0.057 0.000 0.254 151 I C 1.402 177.679 176.117 0.267 0.000 1.160 151 I CA 0.811 62.270 61.300 0.265 0.000 1.445 151 I CB -1.181 37.017 38.000 0.331 0.000 1.086 151 I HN 0.491 nan 8.210 nan 0.000 0.433 152 L N 1.655 123.008 121.223 0.217 0.000 2.027 152 L HA -0.161 4.145 4.340 -0.057 0.000 0.206 152 L C 2.515 179.495 176.870 0.183 0.000 1.074 152 L CA 2.226 57.221 54.840 0.259 0.000 0.745 152 L CB -0.766 41.502 42.059 0.348 0.000 0.898 152 L HN 0.429 nan 8.230 nan 0.000 0.433 153 E N -0.389 119.778 120.200 -0.055 0.000 2.077 153 E HA -0.271 4.044 4.350 -0.057 0.000 0.193 153 E C 2.272 178.819 176.600 -0.087 0.000 0.989 153 E CA 1.299 57.498 56.400 -0.335 0.000 0.800 153 E CB -0.074 29.282 29.700 -0.574 0.000 0.746 153 E HN 0.386 nan 8.360 nan 0.000 0.452 154 L N 1.651 122.869 121.223 -0.008 0.000 2.046 154 L HA -0.148 4.158 4.340 -0.057 0.000 0.208 154 L C 2.296 179.047 176.870 -0.197 0.000 1.077 154 L CA 1.950 56.541 54.840 -0.415 0.000 0.747 154 L CB -0.486 41.329 42.059 -0.407 0.000 0.896 154 L HN 0.005 nan 8.230 nan 0.000 0.432 155 K N -0.716 119.827 120.400 0.239 0.000 2.057 155 K HA -0.166 4.120 4.320 -0.057 0.000 0.207 155 K C 1.997 178.753 176.600 0.260 0.000 1.049 155 K CA 1.318 57.792 56.287 0.313 0.000 0.931 155 K CB -0.230 32.436 32.500 0.277 0.000 0.714 155 K HN 0.440 nan 8.250 nan 0.000 0.440 156 A N 1.045 124.004 122.820 0.231 0.000 1.902 156 A HA -0.131 4.155 4.320 -0.057 0.000 0.217 156 A C 2.332 179.891 177.584 -0.042 0.000 1.181 156 A CA 1.942 54.011 52.037 0.054 0.000 0.623 156 A CB -0.875 18.038 19.000 -0.145 0.000 0.818 156 A HN 0.494 nan 8.150 nan 0.000 0.443 157 A N -0.027 122.497 122.820 -0.493 0.000 1.858 157 A HA -0.040 4.246 4.320 -0.057 0.000 0.216 157 A C 2.351 179.416 177.584 -0.865 0.000 1.190 157 A CA 2.500 53.841 52.037 -1.160 0.000 0.617 157 A CB -1.370 16.107 19.000 -2.538 0.000 0.827 157 A HN 1.170 nan 8.150 nan 0.000 0.443 158 V N -2.521 117.005 119.914 -0.647 0.000 2.515 158 V HA -0.143 3.943 4.120 -0.057 0.000 0.250 158 V C 2.166 178.272 176.094 0.019 0.000 1.058 158 V CA 1.604 63.783 62.300 -0.201 0.000 1.064 158 V CB -0.933 30.875 31.823 -0.026 0.000 0.675 158 V HN 0.351 nan 8.190 nan 0.000 0.461 159 L N 0.924 122.215 121.223 0.114 0.000 2.027 159 L HA 0.029 4.335 4.340 -0.057 0.000 0.206 159 L C 2.846 179.904 176.870 0.313 0.000 1.074 159 L CA 2.533 57.546 54.840 0.289 0.000 0.745 159 L CB -1.509 40.860 42.059 0.517 0.000 0.898 159 L HN 0.453 nan 8.230 nan 0.000 0.433 160 A N -0.497 122.417 122.820 0.156 0.000 1.902 160 A HA -0.149 4.137 4.320 -0.057 0.000 0.217 160 A C 2.468 180.040 177.584 -0.019 0.000 1.181 160 A CA 1.839 53.758 52.037 -0.197 0.000 0.623 160 A CB -0.670 18.063 19.000 -0.445 0.000 0.818 160 A HN 0.465 nan 8.150 nan 0.000 0.443 161 A N -0.390 122.471 122.820 0.069 0.000 1.877 161 A HA -0.136 4.150 4.320 -0.057 0.000 0.216 161 A C 2.189 179.821 177.584 0.080 0.000 1.186 161 A CA 2.061 54.173 52.037 0.125 0.000 0.620 161 A CB -0.436 18.725 19.000 0.268 0.000 0.822 161 A HN 0.412 nan 8.150 nan 0.000 0.443 162 R N 0.007 120.556 120.500 0.081 0.000 2.148 162 R HA -0.075 4.231 4.340 -0.057 0.000 0.227 162 R C 1.775 178.115 176.300 0.066 0.000 1.103 162 R CA 1.734 57.868 56.100 0.057 0.000 0.983 162 R CB -0.541 29.785 30.300 0.043 0.000 0.874 162 R HN 0.548 nan 8.270 nan 0.000 0.451 163 E N -0.932 119.332 120.200 0.107 0.000 2.150 163 E HA -0.077 4.239 4.350 -0.057 0.000 0.193 163 E C 1.710 178.360 176.600 0.083 0.000 0.985 163 E CA 1.128 57.604 56.400 0.127 0.000 0.814 163 E CB 0.039 29.883 29.700 0.240 0.000 0.752 163 E HN 0.130 nan 8.360 nan 0.000 0.466 164 V N -0.846 119.104 119.914 0.060 0.000 2.323 164 V HA -0.031 4.055 4.120 -0.057 0.000 0.244 164 V C 1.004 177.119 176.094 0.035 0.000 1.041 164 V CA 1.333 63.657 62.300 0.041 0.000 1.025 164 V CB 0.117 31.957 31.823 0.028 0.000 0.656 164 V HN 0.159 nan 8.190 nan 0.000 0.451 165 S N -1.369 114.350 115.700 0.032 0.000 2.614 165 S HA 0.443 4.878 4.470 -0.057 0.000 0.275 165 S C 0.127 174.740 174.600 0.022 0.000 1.161 165 S CA -0.754 57.461 58.200 0.025 0.000 0.969 165 S CB 1.460 64.672 63.200 0.020 0.000 1.059 165 S HN 0.318 nan 8.310 nan 0.000 0.482 166 R N 2.152 122.664 120.500 0.020 0.000 2.334 166 R HA 0.225 4.531 4.340 -0.057 0.000 0.220 166 R C -0.020 176.292 176.300 0.020 0.000 0.917 166 R CA 0.195 56.304 56.100 0.015 0.000 1.073 166 R CB 0.131 30.438 30.300 0.011 0.000 1.056 166 R HN 0.534 nan 8.270 nan 0.000 0.506 167 D N -0.183 120.233 120.400 0.026 0.000 2.417 167 D HA 0.005 4.611 4.640 -0.057 0.000 0.207 167 D C 0.289 176.620 176.300 0.052 0.000 1.075 167 D CA 0.222 54.246 54.000 0.040 0.000 0.851 167 D CB 0.665 41.487 40.800 0.038 0.000 0.976 167 D HN -0.059 nan 8.370 nan 0.000 0.505 168 V N 1.425 121.359 119.914 0.034 0.000 2.614 168 V HA 0.130 4.216 4.120 -0.057 0.000 0.291 168 V C -0.462 175.655 176.094 0.039 0.000 1.049 168 V CA -0.587 61.734 62.300 0.036 0.000 1.038 168 V CB 0.801 32.622 31.823 -0.003 0.000 0.980 168 V HN -0.104 nan 8.190 nan 0.000 0.481 169 F N 7.155 127.044 119.950 -0.102 0.000 2.506 169 F HA 0.431 4.924 4.527 -0.056 0.000 0.371 169 F C -0.096 175.567 175.800 -0.228 0.000 1.078 169 F CA -0.019 57.901 58.000 -0.133 0.000 1.195 169 F CB 0.363 39.262 39.000 -0.169 0.000 1.099 169 F HN 0.354 nan 8.300 nan 0.000 0.548 170 L N 8.017 128.950 121.223 -0.483 0.000 2.333 170 L HA 0.510 4.816 4.340 -0.057 0.000 0.280 170 L C -0.684 175.964 176.870 -0.371 0.000 1.004 170 L CA -0.663 53.975 54.840 -0.337 0.000 0.820 170 L CB 1.724 43.689 42.059 -0.157 0.000 1.247 170 L HN 0.481 nan 8.230 nan 0.000 0.416 171 I N 2.704 123.107 120.570 -0.278 0.000 2.433 171 I HA 0.612 4.748 4.170 -0.057 0.000 0.292 171 I C -0.058 175.982 176.117 -0.129 0.000 1.001 171 I CA -0.519 60.675 61.300 -0.177 0.000 1.119 171 I CB 2.101 39.999 38.000 -0.170 0.000 1.289 171 I HN 0.610 nan 8.210 nan 0.000 0.438 172 A N 5.778 128.591 122.820 -0.012 0.000 2.304 172 A HA 0.620 4.906 4.320 -0.057 0.000 0.314 172 A C -1.001 176.732 177.584 0.248 0.000 1.187 172 A CA -0.360 51.674 52.037 -0.005 0.000 0.810 172 A CB 0.300 19.225 19.000 -0.125 0.000 1.183 172 A HN 0.835 nan 8.150 nan 0.000 0.487 173 H N 1.782 120.858 119.070 0.010 0.000 2.524 173 H HA 0.586 5.108 4.556 -0.057 0.000 0.353 173 H C -0.555 174.678 175.328 -0.157 0.000 1.136 173 H CA -0.776 55.300 56.048 0.047 0.000 1.193 173 H CB 1.919 31.743 29.762 0.104 0.000 1.558 173 H HN 0.600 nan 8.280 nan 0.000 0.515 174 M N 1.396 120.831 119.600 -0.274 0.000 2.602 174 M HA 0.254 4.700 4.480 -0.057 0.000 0.312 174 M C -0.328 175.699 176.300 -0.455 0.000 1.181 174 M CA -0.648 54.293 55.300 -0.600 0.000 0.910 174 M CB 2.697 34.484 32.600 -1.356 0.000 1.723 174 M HN 0.458 nan 8.290 nan 0.000 0.459 175 T N 1.474 115.718 114.554 -0.516 0.000 2.829 175 T HA 0.746 5.062 4.350 -0.057 0.000 0.280 175 T C -1.479 172.898 174.700 -0.538 0.000 0.999 175 T CA -0.328 61.592 62.100 -0.299 0.000 0.983 175 T CB 0.532 69.331 68.868 -0.114 0.000 0.968 175 T HN 0.350 nan 8.240 nan 0.000 0.446 176 F N 3.015 122.956 119.950 -0.015 0.000 2.538 176 F HA 0.459 4.952 4.527 -0.057 0.000 0.325 176 F C 0.702 176.514 175.800 0.020 0.000 1.066 176 F CA -1.031 56.971 58.000 0.003 0.000 0.946 176 F CB 1.370 40.383 39.000 0.021 0.000 1.199 176 F HN 0.593 nan 8.300 nan 0.000 0.473 177 D N 0.117 120.637 120.400 0.200 0.000 2.469 177 D HA 0.099 4.705 4.640 -0.057 0.000 0.278 177 D C 0.906 177.284 176.300 0.130 0.000 1.231 177 D CA -0.242 53.834 54.000 0.128 0.000 1.075 177 D CB 0.310 41.163 40.800 0.088 0.000 1.121 177 D HN 0.427 nan 8.370 nan 0.000 0.571 178 E N -0.438 119.816 120.200 0.090 0.000 2.097 178 E HA -0.153 4.162 4.350 -0.057 0.000 0.196 178 E C 1.322 177.965 176.600 0.072 0.000 1.000 178 E CA 1.079 57.523 56.400 0.073 0.000 0.804 178 E CB -0.163 29.570 29.700 0.055 0.000 0.740 178 E HN 0.383 nan 8.360 nan 0.000 0.454 179 K N -0.060 120.385 120.400 0.075 0.000 2.504 179 K HA 0.101 4.387 4.320 -0.057 0.000 0.199 179 K C 0.563 177.211 176.600 0.080 0.000 1.028 179 K CA 0.414 56.741 56.287 0.067 0.000 1.164 179 K CB 0.113 32.649 32.500 0.059 0.000 0.877 179 K HN 0.273 nan 8.250 nan 0.000 0.508 180 G N 2.267 111.131 108.800 0.106 0.000 2.272 180 G HA2 -0.305 3.620 3.960 -0.057 0.000 0.280 180 G HA3 -0.305 3.620 3.960 -0.057 0.000 0.280 180 G C -0.355 174.681 174.900 0.227 0.000 1.067 180 G CA 0.122 45.282 45.100 0.100 0.000 0.902 180 G HN 0.342 nan 8.290 nan 0.000 0.500 181 R N -0.328 120.356 120.500 0.307 0.000 2.673 181 R HA 0.640 4.946 4.340 -0.057 0.000 0.281 181 R C 0.461 176.888 176.300 0.212 0.000 0.991 181 R CA -0.203 56.076 56.100 0.298 0.000 0.896 181 R CB 1.754 32.144 30.300 0.151 0.000 1.201 181 R HN 0.486 nan 8.270 nan 0.000 0.457 182 S N 1.279 117.023 115.700 0.074 0.000 2.634 182 S HA 0.068 4.504 4.470 -0.057 0.000 0.261 182 S C 1.205 175.780 174.600 -0.042 0.000 1.271 182 S CA -0.678 57.426 58.200 -0.160 0.000 0.985 182 S CB 0.711 63.734 63.200 -0.296 0.000 0.968 182 S HN 0.616 nan 8.310 nan 0.000 0.568 183 L N 1.392 122.580 121.223 -0.058 0.000 2.051 183 L HA -0.083 4.223 4.340 -0.057 0.000 0.214 183 L C 2.372 179.258 176.870 0.027 0.000 1.076 183 L CA 2.712 57.548 54.840 -0.008 0.000 0.758 183 L CB -1.365 40.685 42.059 -0.015 0.000 0.890 183 L HN 1.044 nan 8.230 nan 0.000 0.433 184 T N -3.620 110.958 114.554 0.039 0.000 3.235 184 T HA 0.474 4.790 4.350 -0.057 0.000 0.251 184 T C 1.188 175.926 174.700 0.063 0.000 1.060 184 T CA 0.164 62.319 62.100 0.092 0.000 0.949 184 T CB -0.174 68.811 68.868 0.195 0.000 1.020 184 T HN 0.636 nan 8.240 nan 0.000 0.564 185 G N 0.866 109.696 108.800 0.050 0.000 2.159 185 G HA2 -0.209 3.717 3.960 -0.057 0.000 0.227 185 G HA3 -0.209 3.717 3.960 -0.057 0.000 0.227 185 G C 0.064 175.009 174.900 0.075 0.000 0.986 185 G CA -0.170 44.963 45.100 0.054 0.000 0.651 185 G HN 0.662 nan 8.290 nan 0.000 0.523 186 T N 1.998 116.608 114.554 0.093 0.000 2.817 186 T HA 0.512 4.828 4.350 -0.057 0.000 0.293 186 T C 0.158 175.052 174.700 0.324 0.000 0.964 186 T CA 0.427 62.626 62.100 0.164 0.000 1.085 186 T CB 1.582 70.541 68.868 0.152 0.000 0.921 186 T HN 0.570 nan 8.240 nan 0.000 0.502 187 D N 2.518 123.084 120.400 0.276 0.000 2.326 187 D HA 0.367 4.973 4.640 -0.057 0.000 0.251 187 D C -2.027 174.414 176.300 0.236 0.000 1.023 187 D CA -2.488 51.656 54.000 0.241 0.000 0.966 187 D CB 0.473 41.329 40.800 0.092 0.000 1.156 187 D HN 0.049 nan 8.370 nan 0.000 0.494 188 P HA -0.234 nan 4.420 nan 0.000 0.217 188 P C 1.204 178.571 177.300 0.110 0.000 1.158 188 P CA 2.797 65.865 63.100 -0.053 0.000 0.887 188 P CB -0.036 31.514 31.700 -0.250 0.000 0.792 189 A N -0.893 121.939 122.820 0.020 0.000 1.930 189 A HA -0.231 4.055 4.320 -0.057 0.000 0.217 189 A C 2.327 179.836 177.584 -0.124 0.000 1.175 189 A CA 1.936 53.885 52.037 -0.146 0.000 0.627 189 A CB -1.556 17.207 19.000 -0.396 0.000 0.815 189 A HN 0.157 nan 8.150 nan 0.000 0.443 190 N N -0.500 118.206 118.700 0.010 0.000 2.058 190 N HA -0.170 4.536 4.740 -0.057 0.000 0.191 190 N C 1.528 177.160 175.510 0.203 0.000 1.037 190 N CA 1.780 54.870 53.050 0.067 0.000 0.848 190 N CB -0.570 37.983 38.487 0.111 0.000 1.021 190 N HN 0.365 nan 8.380 nan 0.000 0.422 191 F N 1.613 121.665 119.950 0.170 0.000 2.065 191 F HA -0.097 4.396 4.527 -0.057 0.000 0.298 191 F C 2.204 178.165 175.800 0.270 0.000 1.112 191 F CA 1.844 60.017 58.000 0.288 0.000 1.212 191 F CB -1.137 38.073 39.000 0.351 0.000 0.975 191 F HN 0.120 nan 8.300 nan 0.000 0.476 192 A N 0.893 123.630 122.820 -0.137 0.000 1.865 192 A HA -0.168 4.118 4.320 -0.057 0.000 0.217 192 A C 2.425 179.944 177.584 -0.107 0.000 1.191 192 A CA 2.141 54.025 52.037 -0.255 0.000 0.623 192 A CB -1.365 17.583 19.000 -0.088 0.000 0.826 192 A HN 0.509 nan 8.150 nan 0.000 0.444 193 I N -0.479 120.047 120.570 -0.072 0.000 2.361 193 I HA -0.202 3.934 4.170 -0.057 0.000 0.251 193 I C 2.401 178.464 176.117 -0.090 0.000 1.133 193 I CA 1.646 62.892 61.300 -0.090 0.000 1.413 193 I CB -0.348 37.562 38.000 -0.151 0.000 1.073 193 I HN 0.268 nan 8.210 nan 0.000 0.424 194 T N -0.012 114.516 114.554 -0.043 0.000 2.896 194 T HA -0.033 4.283 4.350 -0.057 0.000 0.263 194 T C 1.396 175.932 174.700 -0.274 0.000 1.050 194 T CA 1.295 63.320 62.100 -0.125 0.000 1.140 194 T CB -0.135 68.698 68.868 -0.059 0.000 0.877 194 T HN 0.171 nan 8.240 nan 0.000 0.457 195 F N 0.751 120.648 119.950 -0.088 0.000 2.714 195 F HA 0.225 4.719 4.527 -0.055 0.000 0.294 195 F C 1.924 177.640 175.800 -0.139 0.000 1.120 195 F CA -0.264 57.674 58.000 -0.103 0.000 1.398 195 F CB -0.039 38.891 39.000 -0.117 0.000 1.120 195 F HN 0.071 nan 8.300 nan 0.000 0.589 196 D N 1.121 121.503 120.400 -0.029 0.000 2.123 196 D HA -0.245 4.361 4.640 -0.057 0.000 0.196 196 D C 2.027 178.290 176.300 -0.061 0.000 0.992 196 D CA 1.800 55.763 54.000 -0.062 0.000 0.833 196 D CB -0.085 40.670 40.800 -0.075 0.000 0.954 196 D HN 0.519 nan 8.370 nan 0.000 0.455 197 E N -0.625 119.528 120.200 -0.077 0.000 2.427 197 E HA -0.062 4.253 4.350 -0.057 0.000 0.196 197 E C 0.275 176.838 176.600 -0.062 0.000 1.028 197 E CA -0.171 56.183 56.400 -0.076 0.000 0.864 197 E CB -0.018 29.624 29.700 -0.097 0.000 0.813 197 E HN 0.192 nan 8.360 nan 0.000 0.514 198 L N 2.440 123.628 121.223 -0.057 0.000 2.452 198 L HA 0.047 4.352 4.340 -0.057 0.000 0.267 198 L C 0.512 177.367 176.870 -0.024 0.000 1.188 198 L CA 0.281 55.098 54.840 -0.039 0.000 0.821 198 L CB 0.772 42.826 42.059 -0.009 0.000 1.102 198 L HN -0.016 nan 8.230 nan 0.000 0.470 199 D N 1.642 122.023 120.400 -0.031 0.000 2.941 199 D HA 0.118 4.723 4.640 -0.057 0.000 0.236 199 D C -0.154 176.121 176.300 -0.043 0.000 1.147 199 D CA 0.001 53.978 54.000 -0.038 0.000 0.975 199 D CB -0.707 40.067 40.800 -0.043 0.000 1.162 199 D HN 0.292 nan 8.370 nan 0.000 0.444 200 I N -3.341 117.202 120.570 -0.045 0.000 2.947 200 I HA 0.440 4.576 4.170 -0.057 0.000 0.314 200 I C 0.794 176.812 176.117 -0.164 0.000 1.028 200 I CA -0.442 60.803 61.300 -0.090 0.000 1.077 200 I CB 1.215 39.199 38.000 -0.027 0.000 1.274 200 I HN -0.286 nan 8.210 nan 0.000 0.485 201 D N 1.464 121.667 120.400 -0.329 0.000 2.380 201 D HA 0.383 4.989 4.640 -0.057 0.000 0.212 201 D C 0.328 176.529 176.300 -0.166 0.000 1.021 201 D CA 0.746 54.495 54.000 -0.417 0.000 0.884 201 D CB 1.045 41.094 40.800 -1.252 0.000 1.001 201 D HN 0.723 nan 8.370 nan 0.000 0.506 202 A N 0.538 123.276 122.820 -0.137 0.000 2.606 202 A HA 0.677 4.963 4.320 -0.057 0.000 0.293 202 A C -1.520 176.120 177.584 0.094 0.000 1.082 202 A CA -0.571 51.531 52.037 0.109 0.000 0.685 202 A CB 1.440 20.627 19.000 0.312 0.000 1.284 202 A HN 0.026 nan 8.150 nan 0.000 0.408 203 L N 0.340 121.650 121.223 0.145 0.000 2.333 203 L HA 0.917 5.223 4.340 -0.057 0.000 0.263 203 L C 0.479 177.527 176.870 0.296 0.000 1.014 203 L CA -0.620 54.317 54.840 0.161 0.000 0.820 203 L CB 2.518 44.514 42.059 -0.105 0.000 1.352 203 L HN 1.124 nan 8.230 nan 0.000 0.421 204 G N 0.994 110.044 108.800 0.416 0.000 2.550 204 G HA2 0.658 4.583 3.960 -0.057 0.000 0.293 204 G HA3 0.658 4.583 3.960 -0.057 0.000 0.293 204 G C -1.952 172.941 174.900 -0.011 0.000 1.402 204 G CA -0.496 44.672 45.100 0.113 0.000 0.784 204 G HN 0.382 nan 8.290 nan 0.000 0.482 205 I N 1.678 122.151 120.570 -0.163 0.000 2.582 205 I HA 0.446 4.582 4.170 -0.057 0.000 0.292 205 I C -1.091 174.935 176.117 -0.153 0.000 1.066 205 I CA -0.990 60.313 61.300 0.004 0.000 1.053 205 I CB 2.487 40.644 38.000 0.261 0.000 1.241 205 I HN 0.684 nan 8.210 nan 0.000 0.421 206 N N 4.525 123.184 118.700 -0.068 0.000 2.329 206 N HA 0.506 5.211 4.740 -0.057 0.000 0.282 206 N C -0.464 175.041 175.510 -0.007 0.000 1.198 206 N CA -0.325 52.698 53.050 -0.046 0.000 0.790 206 N CB 1.948 40.456 38.487 0.034 0.000 1.579 206 N HN 0.815 nan 8.380 nan 0.000 0.475 207 c N -0.187 118.389 118.600 -0.041 0.000 0.168 207 c HA -0.220 4.315 4.570 -0.057 0.000 0.017 207 c C 1.891 175.978 174.090 -0.006 0.000 0.171 207 c CA 0.467 56.763 56.329 -0.055 0.000 0.499 207 c CB -2.052 40.414 42.510 -0.075 0.000 3.212 207 c HN 1.194 nan 8.230 nan 0.000 1.118 208 S N -1.435 114.266 115.700 0.002 0.000 1.998 208 S HA -0.274 4.162 4.470 -0.057 0.000 0.225 208 S C -0.112 174.535 174.600 0.079 0.000 1.062 208 S CA 2.105 60.336 58.200 0.051 0.000 1.630 208 S CB -0.949 62.283 63.200 0.054 0.000 2.147 208 S HN 0.870 nan 8.310 nan 0.000 0.569 209 L N -0.466 120.795 121.223 0.062 0.000 2.303 209 L HA 0.771 5.077 4.340 -0.057 0.000 0.256 209 L C 0.747 177.625 176.870 0.014 0.000 1.034 209 L CA -0.582 54.294 54.840 0.060 0.000 0.832 209 L CB 1.424 43.528 42.059 0.075 0.000 1.403 209 L HN 0.268 nan 8.230 nan 0.000 0.419 210 G N -0.608 108.183 108.800 -0.014 0.000 2.557 210 G HA2 0.419 4.345 3.960 -0.057 0.000 0.292 210 G HA3 0.419 4.345 3.960 -0.057 0.000 0.292 210 G C -2.210 172.596 174.900 -0.156 0.000 1.237 210 G CA -1.051 43.976 45.100 -0.122 0.000 0.978 210 G HN 0.394 nan 8.290 nan 0.000 0.498 211 P HA -0.133 nan 4.420 nan 0.000 0.215 211 P C 1.522 178.756 177.300 -0.109 0.000 1.157 211 P CA 1.437 64.384 63.100 -0.256 0.000 0.874 211 P CB 0.342 31.593 31.700 -0.748 0.000 0.790 212 E N 0.306 120.368 120.200 -0.229 0.000 2.072 212 E HA -0.184 4.132 4.350 -0.057 0.000 0.190 212 E C 1.863 178.475 176.600 0.020 0.000 0.982 212 E CA 1.456 57.841 56.400 -0.025 0.000 0.803 212 E CB -0.784 28.939 29.700 0.038 0.000 0.755 212 E HN 0.266 nan 8.360 nan 0.000 0.453 213 E N 0.040 120.247 120.200 0.010 0.000 2.110 213 E HA -0.156 4.160 4.350 -0.057 0.000 0.193 213 E C 1.897 178.540 176.600 0.073 0.000 0.988 213 E CA 0.944 57.367 56.400 0.039 0.000 0.804 213 E CB -0.096 29.625 29.700 0.035 0.000 0.745 213 E HN 0.315 nan 8.360 nan 0.000 0.458 214 I N 0.943 121.579 120.570 0.109 0.000 2.546 214 I HA -0.150 3.986 4.170 -0.057 0.000 0.255 214 I C 2.337 178.598 176.117 0.240 0.000 1.163 214 I CA 0.476 61.887 61.300 0.184 0.000 1.457 214 I CB -0.717 37.415 38.000 0.219 0.000 1.092 214 I HN 0.153 nan 8.210 nan 0.000 0.434 215 L N 2.785 124.106 121.223 0.163 0.000 1.991 215 L HA -0.187 4.118 4.340 -0.057 0.000 0.221 215 L C -0.270 176.652 176.870 0.088 0.000 1.079 215 L CA 2.739 57.585 54.840 0.010 0.000 0.778 215 L CB -1.861 40.128 42.059 -0.115 0.000 0.893 215 L HN 0.121 nan 8.230 nan 0.000 0.437 216 P HA -0.159 nan 4.420 nan 0.000 0.218 216 P C 1.972 179.305 177.300 0.055 0.000 1.149 216 P CA 1.483 64.613 63.100 0.051 0.000 0.817 216 P CB -0.166 31.552 31.700 0.031 0.000 0.785 217 I N -0.838 119.765 120.570 0.056 0.000 2.202 217 I HA -0.184 3.952 4.170 -0.057 0.000 0.242 217 I C 2.526 178.660 176.117 0.028 0.000 1.091 217 I CA 1.179 62.462 61.300 -0.029 0.000 1.368 217 I CB -1.803 36.150 38.000 -0.079 0.000 1.058 217 I HN -0.111 nan 8.210 nan 0.000 0.410 218 F N 1.787 121.761 119.950 0.041 0.000 2.134 218 F HA -0.251 4.243 4.527 -0.056 0.000 0.299 218 F C 2.784 178.627 175.800 0.072 0.000 1.097 218 F CA 1.942 60.010 58.000 0.113 0.000 1.264 218 F CB -0.342 38.844 39.000 0.310 0.000 1.001 218 F HN 0.114 nan 8.300 nan 0.000 0.479 219 Q N 0.237 120.165 119.800 0.214 0.000 2.096 219 Q HA -0.247 4.059 4.340 -0.057 0.000 0.204 219 Q C 2.249 178.222 176.000 -0.044 0.000 0.982 219 Q CA 1.931 57.784 55.803 0.082 0.000 0.850 219 Q CB -0.375 28.410 28.738 0.078 0.000 0.901 219 Q HN 0.542 nan 8.270 nan 0.000 0.422 220 E N 0.046 120.233 120.200 -0.021 0.000 2.077 220 E HA -0.194 4.122 4.350 -0.057 0.000 0.193 220 E C 2.103 178.711 176.600 0.012 0.000 0.989 220 E CA 1.060 57.469 56.400 0.015 0.000 0.800 220 E CB -0.106 29.618 29.700 0.041 0.000 0.746 220 E HN 0.322 nan 8.360 nan 0.000 0.452 221 L N 1.322 122.493 121.223 -0.087 0.000 1.989 221 L HA -0.222 4.084 4.340 -0.057 0.000 0.211 221 L C 2.482 179.236 176.870 -0.194 0.000 1.071 221 L CA 2.596 57.361 54.840 -0.124 0.000 0.749 221 L CB -0.986 40.948 42.059 -0.207 0.000 0.890 221 L HN 0.090 nan 8.230 nan 0.000 0.431 222 S N -1.589 113.904 115.700 -0.346 0.000 2.419 222 S HA -0.309 4.127 4.470 -0.057 0.000 0.235 222 S C 1.971 176.443 174.600 -0.213 0.000 1.019 222 S CA 1.352 59.377 58.200 -0.291 0.000 0.982 222 S CB -0.723 62.311 63.200 -0.277 0.000 0.789 222 S HN 0.645 nan 8.310 nan 0.000 0.490 223 Q N 0.209 119.859 119.800 -0.250 0.000 2.096 223 Q HA -0.051 4.255 4.340 -0.057 0.000 0.204 223 Q C 0.682 176.335 176.000 -0.578 0.000 0.982 223 Q CA 1.697 57.233 55.803 -0.445 0.000 0.850 223 Q CB -0.220 28.142 28.738 -0.627 0.000 0.901 223 Q HN 0.852 nan 8.270 nan 0.000 0.422 224 Y N -1.229 119.011 120.300 -0.101 0.000 2.607 224 Y HA 0.338 4.854 4.550 -0.056 0.000 0.266 224 Y C -0.138 175.692 175.900 -0.115 0.000 1.178 224 Y CA -0.069 57.974 58.100 -0.095 0.000 1.226 224 Y CB 1.029 39.440 38.460 -0.082 0.000 1.144 224 Y HN -0.152 nan 8.280 nan 0.000 0.528 225 T N -0.137 114.387 114.554 -0.050 0.000 2.923 225 T HA 0.249 4.565 4.350 -0.057 0.000 0.311 225 T C -0.678 173.961 174.700 -0.101 0.000 1.183 225 T CA -0.691 61.361 62.100 -0.078 0.000 1.020 225 T CB 1.128 69.930 68.868 -0.109 0.000 1.165 225 T HN 0.242 nan 8.240 nan 0.000 0.482 226 D N 1.839 122.175 120.400 -0.106 0.000 2.462 226 D HA 0.230 4.836 4.640 -0.057 0.000 0.221 226 D C 0.340 176.531 176.300 -0.181 0.000 1.173 226 D CA -0.371 53.554 54.000 -0.125 0.000 0.831 226 D CB 0.318 41.050 40.800 -0.112 0.000 1.001 226 D HN 0.157 nan 8.370 nan 0.000 0.499 227 K N 0.287 120.589 120.400 -0.164 0.000 2.102 227 K HA 0.287 4.572 4.320 -0.057 0.000 0.244 227 K C 0.279 176.794 176.600 -0.141 0.000 1.021 227 K CA -0.650 55.511 56.287 -0.209 0.000 0.913 227 K CB 0.282 32.716 32.500 -0.110 0.000 1.062 227 K HN -0.037 nan 8.250 nan 0.000 0.485 228 F N 0.681 120.685 119.950 0.090 0.000 2.553 228 F HA 0.077 4.570 4.527 -0.057 0.000 0.356 228 F C 0.945 176.838 175.800 0.155 0.000 1.142 228 F CA 0.133 58.229 58.000 0.159 0.000 1.322 228 F CB 0.012 39.179 39.000 0.278 0.000 1.126 228 F HN 0.063 nan 8.300 nan 0.000 0.599 229 L N 2.620 124.082 121.223 0.397 0.000 2.346 229 L HA 0.759 5.065 4.340 -0.057 0.000 0.274 229 L C -0.843 176.276 176.870 0.414 0.000 1.007 229 L CA -0.967 54.078 54.840 0.342 0.000 0.818 229 L CB 1.964 44.207 42.059 0.307 0.000 1.284 229 L HN 0.270 nan 8.230 nan 0.000 0.424 230 V N 2.342 122.499 119.914 0.405 0.000 2.962 230 V HA 0.671 4.757 4.120 -0.057 0.000 0.313 230 V C -0.834 175.368 176.094 0.180 0.000 1.099 230 V CA -0.776 61.716 62.300 0.319 0.000 0.971 230 V CB 2.830 34.936 31.823 0.471 0.000 1.028 230 V HN 0.460 nan 8.190 nan 0.000 0.430 231 V N 2.222 122.095 119.914 -0.069 0.000 2.891 231 V HA 0.586 4.672 4.120 -0.057 0.000 0.304 231 V C -1.396 174.394 176.094 -0.507 0.000 1.171 231 V CA -0.140 61.984 62.300 -0.293 0.000 0.943 231 V CB 2.345 33.832 31.823 -0.559 0.000 1.037 231 V HN 1.056 nan 8.190 nan 0.000 0.427 232 E N 6.754 126.724 120.200 -0.383 0.000 2.923 232 E HA 0.343 4.659 4.350 -0.057 0.000 0.266 232 E C -2.834 173.639 176.600 -0.211 0.000 1.157 232 E CA -1.553 54.633 56.400 -0.357 0.000 0.795 232 E CB 1.932 31.524 29.700 -0.180 0.000 1.454 232 E HN 0.466 nan 8.360 nan 0.000 0.386 233 P HA 0.047 nan 4.420 nan 0.000 0.274 233 P C -0.362 176.960 177.300 0.037 0.000 1.237 233 P CA -0.513 62.557 63.100 -0.051 0.000 0.793 233 P CB 0.705 32.359 31.700 -0.077 0.000 0.977 234 N N 0.141 118.803 118.700 -0.063 0.000 2.399 234 N HA 0.244 4.950 4.740 -0.057 0.000 0.250 234 N C 0.065 175.528 175.510 -0.078 0.000 1.272 234 N CA -0.235 52.738 53.050 -0.128 0.000 0.928 234 N CB -0.083 38.297 38.487 -0.179 0.000 1.158 234 N HN 0.306 nan 8.380 nan 0.000 0.463 235 A N 0.940 123.767 122.820 0.013 0.000 3.026 235 A HA 0.498 4.784 4.320 -0.057 0.000 0.272 235 A C 1.080 178.705 177.584 0.069 0.000 1.782 235 A CA 0.439 52.524 52.037 0.080 0.000 1.451 235 A CB -1.591 17.520 19.000 0.186 0.000 1.081 235 A HN 0.870 nan 8.150 nan 0.000 0.611 236 G N 0.895 109.624 108.800 -0.119 0.000 2.741 236 G HA2 -0.196 3.730 3.960 -0.057 0.000 0.222 236 G HA3 -0.196 3.730 3.960 -0.057 0.000 0.222 236 G C -0.247 174.714 174.900 0.102 0.000 1.364 236 G CA -0.315 44.762 45.100 -0.038 0.000 0.866 236 G HN 0.761 nan 8.290 nan 0.000 0.555 237 K N 1.663 122.083 120.400 0.033 0.000 2.237 237 K HA 0.381 4.667 4.320 -0.057 0.000 0.270 237 K C -1.873 174.647 176.600 -0.134 0.000 1.015 237 K CA -0.904 55.386 56.287 0.005 0.000 0.949 237 K CB 1.184 33.676 32.500 -0.014 0.000 0.976 237 K HN 0.458 nan 8.250 nan 0.000 0.472 238 P HA 0.205 nan 4.420 nan 0.000 0.274 238 P C -0.686 176.427 177.300 -0.311 0.000 1.231 238 P CA -0.185 62.519 63.100 -0.661 0.000 0.790 238 P CB 0.858 32.067 31.700 -0.818 0.000 0.951 239 I N 2.191 122.596 120.570 -0.274 0.000 2.644 239 I HA 0.168 4.304 4.170 -0.057 0.000 0.291 239 I C 0.103 176.152 176.117 -0.114 0.000 1.180 239 I CA -0.991 60.224 61.300 -0.142 0.000 1.040 239 I CB 2.357 40.303 38.000 -0.089 0.000 1.255 239 I HN 0.079 nan 8.210 nan 0.000 0.422 244 K N 0.712 121.114 120.400 0.004 0.000 2.512 244 K HA 0.595 4.881 4.320 -0.057 0.000 0.263 244 K C -0.904 175.692 176.600 -0.006 0.000 0.966 244 K CA -0.514 55.777 56.287 0.007 0.000 0.851 244 K CB 1.377 33.890 32.500 0.022 0.000 1.395 244 K HN 0.012 nan 8.250 nan 0.000 0.440 245 T N 1.394 115.943 114.554 -0.009 0.000 2.834 245 T HA 0.354 4.670 4.350 -0.057 0.000 0.298 245 T C 0.164 174.840 174.700 -0.040 0.000 0.966 245 T CA -0.428 61.639 62.100 -0.055 0.000 1.141 245 T CB 0.110 68.944 68.868 -0.057 0.000 0.905 245 T HN 0.387 nan 8.240 nan 0.000 0.535 246 V N 1.251 121.093 119.914 -0.120 0.000 3.114 246 V HA 0.644 4.730 4.120 -0.057 0.000 0.308 246 V C -1.868 174.115 176.094 -0.186 0.000 1.168 246 V CA -1.352 60.934 62.300 -0.023 0.000 1.015 246 V CB 1.736 33.580 31.823 0.035 0.000 1.050 246 V HN 0.683 nan 8.190 nan 0.000 0.433 247 Y N 3.306 123.618 120.300 0.020 0.000 2.721 247 Y HA 0.530 5.045 4.550 -0.057 0.000 0.328 247 Y C -1.565 174.365 175.900 0.050 0.000 1.003 247 Y CA -2.404 55.709 58.100 0.021 0.000 1.275 247 Y CB 1.371 39.836 38.460 0.008 0.000 1.097 247 Y HN 0.542 nan 8.280 nan 0.000 0.514 248 P HA -0.132 nan 4.420 nan 0.000 0.230 248 P C 0.430 177.832 177.300 0.170 0.000 1.158 248 P CA 0.370 63.546 63.100 0.127 0.000 0.769 248 P CB 0.533 32.272 31.700 0.065 0.000 0.807 249 L N 1.259 122.590 121.223 0.180 0.000 2.660 249 L HA -0.051 4.255 4.340 -0.057 0.000 0.272 249 L C 0.550 177.638 176.870 0.364 0.000 1.194 249 L CA 0.643 55.606 54.840 0.204 0.000 0.945 249 L CB -0.647 41.475 42.059 0.105 0.000 1.212 249 L HN -0.117 nan 8.230 nan 0.000 0.490 250 K N 6.686 127.256 120.400 0.284 0.000 2.168 250 K HA 0.187 4.473 4.320 -0.057 0.000 0.258 250 K C -1.576 175.154 176.600 0.217 0.000 1.010 250 K CA -1.262 55.159 56.287 0.224 0.000 0.929 250 K CB 0.146 32.714 32.500 0.113 0.000 0.998 250 K HN 0.382 nan 8.250 nan 0.000 0.479 251 P HA -0.297 nan 4.420 nan 0.000 0.218 251 P C 1.047 178.397 177.300 0.084 0.000 1.165 251 P CA 1.539 64.483 63.100 -0.260 0.000 0.922 251 P CB 0.031 31.474 31.700 -0.429 0.000 0.794 252 H N -0.596 118.495 119.070 0.034 0.000 2.389 252 H HA -0.097 4.425 4.556 -0.057 0.000 0.299 252 H C 1.361 176.799 175.328 0.182 0.000 1.081 252 H CA 1.602 57.703 56.048 0.090 0.000 1.345 252 H CB -0.391 29.393 29.762 0.037 0.000 1.393 252 H HN 0.042 nan 8.280 nan 0.000 0.520 253 D N -0.014 120.589 120.400 0.339 0.000 2.178 253 D HA -0.138 4.468 4.640 -0.057 0.000 0.201 253 D C 1.984 178.551 176.300 0.444 0.000 0.980 253 D CA 0.483 54.678 54.000 0.326 0.000 0.842 253 D CB -0.484 40.478 40.800 0.270 0.000 0.948 253 D HN 0.292 nan 8.370 nan 0.000 0.472 254 F N 1.721 121.882 119.950 0.352 0.000 2.149 254 F HA 0.106 4.599 4.527 -0.057 0.000 0.294 254 F C 2.275 178.384 175.800 0.515 0.000 1.095 254 F CA 0.675 58.970 58.000 0.493 0.000 1.276 254 F CB -0.641 38.720 39.000 0.603 0.000 1.023 254 F HN -0.087 nan 8.300 nan 0.000 0.480 255 A N 0.113 123.330 122.820 0.662 0.000 1.978 255 A HA -0.151 4.135 4.320 -0.057 0.000 0.220 255 A C 2.209 179.847 177.584 0.089 0.000 1.170 255 A CA 2.092 54.353 52.037 0.374 0.000 0.636 255 A CB -1.603 17.503 19.000 0.175 0.000 0.810 255 A HN 0.387 nan 8.150 nan 0.000 0.448 256 V N -3.290 116.636 119.914 0.021 0.000 2.913 256 V HA -0.193 3.893 4.120 -0.057 0.000 0.260 256 V C 1.881 177.932 176.094 -0.072 0.000 1.098 256 V CA 2.220 64.465 62.300 -0.093 0.000 1.121 256 V CB -1.581 30.166 31.823 -0.127 0.000 0.714 256 V HN 0.636 nan 8.190 nan 0.000 0.487 257 H N -0.382 118.756 119.070 0.114 0.000 2.547 257 H HA 0.185 4.707 4.556 -0.057 0.000 0.272 257 H C 1.934 177.328 175.328 0.110 0.000 0.989 257 H CA 1.158 57.295 56.048 0.150 0.000 1.214 257 H CB -0.061 29.884 29.762 0.305 0.000 1.389 257 H HN 0.392 nan 8.280 nan 0.000 0.577 258 I N 0.768 121.329 120.570 -0.015 0.000 2.194 258 I HA -0.272 3.864 4.170 -0.057 0.000 0.246 258 I C 1.622 177.708 176.117 -0.053 0.000 1.093 258 I CA 1.382 62.504 61.300 -0.296 0.000 1.355 258 I CB -0.395 37.289 38.000 -0.527 0.000 1.046 258 I HN 0.256 nan 8.210 nan 0.000 0.413 259 D N -0.177 120.210 120.400 -0.022 0.000 2.117 259 D HA -0.139 4.467 4.640 -0.057 0.000 0.197 259 D C 2.448 178.802 176.300 0.090 0.000 0.987 259 D CA 1.680 55.708 54.000 0.048 0.000 0.829 259 D CB -0.393 40.411 40.800 0.006 0.000 0.961 259 D HN 0.429 nan 8.370 nan 0.000 0.460 260 S N -0.577 115.134 115.700 0.018 0.000 2.399 260 S HA -0.200 4.236 4.470 -0.057 0.000 0.231 260 S C 2.036 176.551 174.600 -0.141 0.000 1.022 260 S CA 0.730 58.886 58.200 -0.074 0.000 0.983 260 S CB -0.661 62.449 63.200 -0.149 0.000 0.803 260 S HN 0.263 nan 8.310 nan 0.000 0.480 261 Y N 0.203 120.509 120.300 0.010 0.000 2.314 261 Y HA 0.123 4.639 4.550 -0.057 0.000 0.294 261 Y C 2.391 178.306 175.900 0.026 0.000 1.119 261 Y CA 0.563 58.611 58.100 -0.085 0.000 1.179 261 Y CB -0.857 37.525 38.460 -0.130 0.000 1.025 261 Y HN 0.397 nan 8.280 nan 0.000 0.541 262 Y N 1.228 121.590 120.300 0.105 0.000 2.207 262 Y HA -0.234 4.282 4.550 -0.057 0.000 0.287 262 Y C 2.064 178.017 175.900 0.088 0.000 1.156 262 Y CA 1.612 59.761 58.100 0.083 0.000 1.182 262 Y CB -0.024 38.449 38.460 0.021 0.000 0.979 262 Y HN -0.003 nan 8.280 nan 0.000 0.521 263 E N 0.611 120.807 120.200 -0.006 0.000 2.153 263 E HA -0.163 4.153 4.350 -0.057 0.000 0.194 263 E C 2.043 178.603 176.600 -0.066 0.000 0.988 263 E CA 1.255 57.603 56.400 -0.088 0.000 0.811 263 E CB -0.347 29.360 29.700 0.011 0.000 0.746 263 E HN 0.587 nan 8.360 nan 0.000 0.466 264 L N -0.584 120.667 121.223 0.047 0.000 2.554 264 L HA 0.102 4.408 4.340 -0.057 0.000 0.226 264 L C 1.191 178.178 176.870 0.196 0.000 1.137 264 L CA 0.519 55.456 54.840 0.163 0.000 0.863 264 L CB -0.045 42.240 42.059 0.377 0.000 0.985 264 L HN 0.227 nan 8.230 nan 0.000 0.451 265 G N 0.182 109.044 108.800 0.103 0.000 2.131 265 G HA2 -0.227 3.699 3.960 -0.057 0.000 0.201 265 G HA3 -0.227 3.699 3.960 -0.057 0.000 0.201 265 G C 0.100 175.156 174.900 0.260 0.000 1.000 265 G CA 0.015 45.175 45.100 0.100 0.000 0.680 265 G HN 0.074 nan 8.290 nan 0.000 0.514 266 V N 0.018 120.146 119.914 0.357 0.000 2.763 266 V HA 0.392 4.478 4.120 -0.057 0.000 0.306 266 V C 1.226 177.511 176.094 0.318 0.000 1.059 266 V CA 1.429 63.982 62.300 0.422 0.000 1.138 266 V CB 0.878 32.879 31.823 0.297 0.000 0.940 266 V HN 0.426 nan 8.190 nan 0.000 0.489 267 N N 4.460 123.354 118.700 0.323 0.000 2.332 267 N HA 0.407 5.113 4.740 -0.057 0.000 0.190 267 N C -0.615 175.010 175.510 0.191 0.000 1.117 267 N CA 0.120 53.328 53.050 0.264 0.000 0.883 267 N CB 0.522 39.204 38.487 0.324 0.000 1.089 267 N HN 0.591 nan 8.380 nan 0.000 0.480 268 I N 0.369 121.065 120.570 0.210 0.000 2.548 268 I HA 0.288 4.423 4.170 -0.057 0.000 0.287 268 I C -1.683 174.516 176.117 0.136 0.000 1.103 268 I CA -0.821 60.572 61.300 0.155 0.000 1.049 268 I CB 2.121 40.219 38.000 0.163 0.000 1.232 268 I HN -0.125 nan 8.210 nan 0.000 0.429 269 F N 5.278 125.188 119.950 -0.068 0.000 2.482 269 F HA 0.881 5.374 4.527 -0.057 0.000 0.331 269 F C 0.117 175.768 175.800 -0.249 0.000 1.115 269 F CA -0.150 57.727 58.000 -0.206 0.000 0.955 269 F CB 1.773 40.608 39.000 -0.275 0.000 1.136 269 F HN 0.457 nan 8.300 nan 0.000 0.452 270 G N 2.141 110.417 108.800 -0.872 0.000 2.749 270 G HA2 0.606 4.531 3.960 -0.057 0.000 0.300 270 G HA3 0.606 4.531 3.960 -0.057 0.000 0.300 270 G C -1.505 172.968 174.900 -0.713 0.000 1.352 270 G CA -0.498 44.276 45.100 -0.542 0.000 0.789 270 G HN 0.999 nan 8.290 nan 0.000 0.509 271 G N -1.966 106.653 108.800 -0.302 0.000 2.563 271 G HA2 0.548 4.473 3.960 -0.057 0.000 0.302 271 G HA3 0.548 4.473 3.960 -0.057 0.000 0.302 271 G C -0.400 174.428 174.900 -0.120 0.000 1.301 271 G CA 0.202 45.190 45.100 -0.187 0.000 0.965 271 G HN 0.977 nan 8.290 nan 0.000 0.480 272 c N -0.185 118.366 118.600 -0.082 0.000 2.057 272 c HA 0.547 5.083 4.570 -0.057 0.000 0.076 272 c C 1.362 175.329 174.090 -0.205 0.000 2.621 272 c CA -0.299 55.941 56.329 -0.148 0.000 1.872 272 c CB 0.030 42.444 42.510 -0.160 0.000 2.708 272 c HN 0.795 nan 8.230 nan 0.000 0.295 273 C N 2.154 121.245 119.300 -0.349 0.000 2.596 273 C HA 0.461 4.887 4.460 -0.057 0.000 0.414 273 C C 1.587 176.318 174.990 -0.431 0.000 1.396 273 C CA 1.355 60.065 59.018 -0.513 0.000 1.698 273 C CB -0.830 26.293 27.740 -1.028 0.000 2.572 273 C HN 1.281 nan 8.230 nan 0.000 0.604 274 G N 3.297 111.975 108.800 -0.203 0.000 2.241 274 G HA2 -0.217 3.709 3.960 -0.057 0.000 0.244 274 G HA3 -0.217 3.709 3.960 -0.057 0.000 0.244 274 G C 0.164 174.944 174.900 -0.201 0.000 0.998 274 G CA 0.302 45.369 45.100 -0.055 0.000 0.621 274 G HN 0.743 nan 8.290 nan 0.000 0.519 275 T N 2.325 116.735 114.554 -0.240 0.000 2.888 275 T HA 0.509 4.825 4.350 -0.057 0.000 0.301 275 T C 0.788 175.410 174.700 -0.130 0.000 1.001 275 T CA 1.057 62.933 62.100 -0.373 0.000 1.147 275 T CB 1.239 70.003 68.868 -0.174 0.000 0.931 275 T HN 1.058 nan 8.240 nan 0.000 0.541 276 T N 1.091 115.668 114.554 0.038 0.000 2.910 276 T HA 0.497 4.813 4.350 -0.057 0.000 0.287 276 T C -2.232 172.546 174.700 0.129 0.000 1.050 276 T CA -2.189 60.006 62.100 0.159 0.000 1.011 276 T CB 1.541 70.519 68.868 0.183 0.000 1.195 276 T HN 0.071 nan 8.240 nan 0.000 0.540 277 P HA -0.034 nan 4.420 nan 0.000 0.216 277 P C 1.545 178.752 177.300 -0.154 0.000 1.150 277 P CA 0.818 63.712 63.100 -0.342 0.000 0.837 277 P CB 0.096 31.474 31.700 -0.536 0.000 0.786 278 E N -1.066 119.050 120.200 -0.140 0.000 2.118 278 E HA -0.212 4.104 4.350 -0.057 0.000 0.195 278 E C 1.922 178.344 176.600 -0.298 0.000 0.992 278 E CA 1.437 57.721 56.400 -0.193 0.000 0.804 278 E CB -0.779 28.796 29.700 -0.208 0.000 0.741 278 E HN 0.485 nan 8.360 nan 0.000 0.458 279 H N -0.223 118.656 119.070 -0.319 0.000 2.353 279 H HA -0.059 4.463 4.556 -0.057 0.000 0.300 279 H C 2.224 176.868 175.328 -1.140 0.000 1.090 279 H CA 1.348 56.993 56.048 -0.672 0.000 1.327 279 H CB -0.242 29.126 29.762 -0.655 0.000 1.383 279 H HN -0.056 nan 8.280 nan 0.000 0.508 280 V N 0.908 120.511 119.914 -0.518 0.000 2.490 280 V HA -0.255 3.831 4.120 -0.057 0.000 0.250 280 V C 2.061 178.069 176.094 -0.143 0.000 1.061 280 V CA 1.734 63.890 62.300 -0.240 0.000 1.064 280 V CB -0.374 31.525 31.823 0.126 0.000 0.670 280 V HN 0.384 nan 8.190 nan 0.000 0.461 281 K N -0.348 119.954 120.400 -0.163 0.000 2.032 281 K HA -0.143 4.143 4.320 -0.057 0.000 0.209 281 K C 2.076 178.620 176.600 -0.093 0.000 1.048 281 K CA 1.274 57.500 56.287 -0.101 0.000 0.927 281 K CB -0.275 32.160 32.500 -0.110 0.000 0.712 281 K HN 0.219 nan 8.250 nan 0.000 0.441 282 L N 0.072 121.193 121.223 -0.171 0.000 2.141 282 L HA -0.111 4.195 4.340 -0.057 0.000 0.209 282 L C 2.194 179.075 176.870 0.018 0.000 1.094 282 L CA 1.546 56.328 54.840 -0.097 0.000 0.763 282 L CB -0.905 41.080 42.059 -0.124 0.000 0.908 282 L HN 0.109 nan 8.230 nan 0.000 0.437 283 F N 0.468 120.390 119.950 -0.047 0.000 2.134 283 F HA -0.196 4.297 4.527 -0.057 0.000 0.299 283 F C 2.807 178.556 175.800 -0.086 0.000 1.097 283 F CA 1.170 59.121 58.000 -0.082 0.000 1.264 283 F CB -1.072 37.919 39.000 -0.016 0.000 1.001 283 F HN 0.092 nan 8.300 nan 0.000 0.479 284 R N 0.955 121.543 120.500 0.147 0.000 2.073 284 R HA -0.185 4.120 4.340 -0.057 0.000 0.234 284 R C 2.170 178.479 176.300 0.015 0.000 1.134 284 R CA 1.708 57.844 56.100 0.061 0.000 0.952 284 R CB -0.454 29.871 30.300 0.041 0.000 0.850 284 R HN 0.014 nan 8.270 nan 0.000 0.433 285 K N -0.353 120.052 120.400 0.009 0.000 2.026 285 K HA -0.049 4.236 4.320 -0.057 0.000 0.208 285 K C 1.797 178.384 176.600 -0.023 0.000 1.048 285 K CA 1.931 58.214 56.287 -0.007 0.000 0.929 285 K CB -0.422 32.078 32.500 -0.001 0.000 0.713 285 K HN 0.119 nan 8.250 nan 0.000 0.439 286 V N 0.788 120.685 119.914 -0.029 0.000 2.379 286 V HA -0.160 3.926 4.120 -0.057 0.000 0.245 286 V C 2.246 178.277 176.094 -0.105 0.000 1.044 286 V CA 1.582 63.840 62.300 -0.070 0.000 1.036 286 V CB -0.477 31.293 31.823 -0.089 0.000 0.664 286 V HN 0.319 nan 8.190 nan 0.000 0.453 287 L N 0.394 121.553 121.223 -0.106 0.000 2.023 287 L HA 0.310 4.616 4.340 -0.057 0.000 0.205 287 L C 1.467 178.262 176.870 -0.126 0.000 1.073 287 L CA 2.178 56.930 54.840 -0.147 0.000 0.745 287 L CB -0.955 41.029 42.059 -0.125 0.000 0.900 287 L HN 0.483 nan 8.230 nan 0.000 0.435 288 G N -0.415 108.340 108.800 -0.074 0.000 2.552 288 G HA2 -0.313 3.613 3.960 -0.057 0.000 0.265 288 G HA3 -0.313 3.613 3.960 -0.057 0.000 0.265 288 G C -0.264 174.600 174.900 -0.060 0.000 1.234 288 G CA 0.146 45.209 45.100 -0.062 0.000 0.944 288 G HN 0.511 nan 8.290 nan 0.000 0.568 289 N N 1.907 120.573 118.700 -0.057 0.000 2.558 289 N HA 0.487 5.193 4.740 -0.057 0.000 0.242 289 N C 0.079 175.558 175.510 -0.051 0.000 0.979 289 N CA -0.164 52.861 53.050 -0.041 0.000 0.931 289 N CB 1.207 39.679 38.487 -0.024 0.000 1.122 289 N HN 0.579 nan 8.380 nan 0.000 0.508 290 R N 0.588 121.054 120.500 -0.057 0.000 2.778 290 R HA 0.441 4.747 4.340 -0.057 0.000 0.277 290 R C -0.215 176.127 176.300 0.070 0.000 0.977 290 R CA -0.878 55.191 56.100 -0.051 0.000 0.950 290 R CB 2.362 32.511 30.300 -0.252 0.000 1.165 290 R HN 0.240 nan 8.270 nan 0.000 0.474 291 K N 2.291 122.771 120.400 0.133 0.000 2.183 291 K HA 0.317 4.603 4.320 -0.057 0.000 0.274 291 K C -2.352 174.411 176.600 0.271 0.000 1.009 291 K CA -1.940 54.444 56.287 0.162 0.000 0.888 291 K CB 1.064 33.636 32.500 0.119 0.000 1.078 291 K HN 0.198 nan 8.250 nan 0.000 0.459 292 P HA -0.121 nan 4.420 nan 0.000 0.264 292 P C -0.940 176.411 177.300 0.085 0.000 1.183 292 P CA -0.234 62.985 63.100 0.198 0.000 0.763 292 P CB 0.347 32.164 31.700 0.195 0.000 0.807 293 L N 3.468 124.634 121.223 -0.095 0.000 2.410 293 L HA 0.116 4.422 4.340 -0.057 0.000 0.273 293 L C 0.973 177.817 176.870 -0.045 0.000 1.144 293 L CA 0.393 55.144 54.840 -0.148 0.000 0.863 293 L CB -0.236 41.608 42.059 -0.359 0.000 1.140 293 L HN 0.423 nan 8.230 nan 0.000 0.463 294 Q N 4.130 123.920 119.800 -0.017 0.000 2.492 294 Q HA 0.286 4.592 4.340 -0.057 0.000 0.238 294 Q C -0.281 175.704 176.000 -0.024 0.000 1.045 294 Q CA 0.114 55.914 55.803 -0.005 0.000 0.934 294 Q CB 0.726 29.465 28.738 0.001 0.000 1.276 294 Q HN 0.603 nan 8.270 nan 0.000 0.521 295 R N 1.145 121.629 120.500 -0.027 0.000 2.664 295 R HA 0.251 4.556 4.340 -0.057 0.000 0.266 295 R C -1.385 174.883 176.300 -0.053 0.000 1.046 295 R CA -0.582 55.492 56.100 -0.043 0.000 0.885 295 R CB 1.095 31.369 30.300 -0.042 0.000 1.254 295 R HN 0.556 nan 8.270 nan 0.000 0.465 296 K N 1.265 121.628 120.400 -0.062 0.000 3.908 296 K HA 0.511 4.797 4.320 -0.057 0.000 0.232 296 K C -1.078 175.470 176.600 -0.086 0.000 1.059 296 K CA 0.151 56.398 56.287 -0.066 0.000 1.818 296 K CB 0.332 32.796 32.500 -0.060 0.000 2.817 296 K HN 0.657 nan 8.250 nan 0.000 0.754 297 K N -0.769 119.574 120.400 -0.096 0.000 2.841 297 K HA 0.170 4.456 4.320 -0.057 0.000 0.298 297 K C -1.670 174.860 176.600 -0.117 0.000 1.137 297 K CA -0.700 55.512 56.287 -0.126 0.000 0.937 297 K CB 0.165 32.606 32.500 -0.099 0.000 1.377 297 K HN 0.116 nan 8.250 nan 0.000 0.390 298 K N 1.987 122.275 120.400 -0.186 0.000 2.326 298 K HA 0.178 4.464 4.320 -0.057 0.000 0.275 298 K C -0.448 176.161 176.600 0.015 0.000 1.018 298 K CA -0.387 55.831 56.287 -0.115 0.000 0.962 298 K CB 0.926 33.290 32.500 -0.227 0.000 0.953 298 K HN 0.430 nan 8.250 nan 0.000 0.475 299 R N 3.205 123.725 120.500 0.033 0.000 2.337 299 R HA 0.294 4.600 4.340 -0.057 0.000 0.319 299 R C -1.062 175.282 176.300 0.074 0.000 0.954 299 R CA -0.585 55.543 56.100 0.046 0.000 0.840 299 R CB 0.366 30.668 30.300 0.003 0.000 1.164 299 R HN 0.566 nan 8.270 nan 0.000 0.472 300 I N 0.297 120.923 120.570 0.093 0.000 2.828 300 I HA 0.521 4.657 4.170 -0.057 0.000 0.302 300 I C -1.249 174.912 176.117 0.073 0.000 1.101 300 I CA -1.060 60.302 61.300 0.103 0.000 1.031 300 I CB 1.461 39.535 38.000 0.123 0.000 1.231 300 I HN 0.419 nan 8.210 nan 0.000 0.427 301 F N 4.246 124.185 119.950 -0.020 0.000 2.371 301 F HA 0.857 5.350 4.527 -0.058 0.000 0.363 301 F C -0.059 175.734 175.800 -0.011 0.000 1.122 301 F CA -0.097 57.858 58.000 -0.075 0.000 1.129 301 F CB 0.299 39.219 39.000 -0.132 0.000 1.173 301 F HN 0.931 nan 8.300 nan 0.000 0.489 302 A N 4.932 127.510 122.820 -0.404 0.000 2.606 302 A HA 0.776 5.062 4.320 -0.057 0.000 0.293 302 A C -1.550 175.872 177.584 -0.270 0.000 1.082 302 A CA -0.355 51.596 52.037 -0.144 0.000 0.685 302 A CB 1.309 20.292 19.000 -0.028 0.000 1.284 302 A HN 1.072 nan 8.150 nan 0.000 0.408 303 V N -1.036 118.840 119.914 -0.063 0.000 3.074 303 V HA 1.014 5.100 4.120 -0.057 0.000 0.314 303 V C -0.110 175.996 176.094 0.020 0.000 1.117 303 V CA -0.064 62.199 62.300 -0.061 0.000 1.014 303 V CB 1.364 33.181 31.823 -0.009 0.000 1.057 303 V HN 2.018 nan 8.190 nan 0.000 0.438 304 S N 0.732 116.465 115.700 0.056 0.000 2.625 304 S HA 0.917 5.353 4.470 -0.057 0.000 0.271 304 S C -0.487 174.187 174.600 0.124 0.000 1.161 304 S CA -0.036 58.208 58.200 0.073 0.000 0.820 304 S CB 1.596 64.815 63.200 0.032 0.000 1.137 304 S HN 2.217 nan 8.310 nan 0.000 0.470 305 S N -0.621 115.090 115.700 0.019 0.000 2.745 305 S HA 0.730 5.166 4.470 -0.057 0.000 0.306 305 S C -2.597 171.912 174.600 -0.153 0.000 1.137 305 S CA -1.609 56.525 58.200 -0.110 0.000 0.900 305 S CB 0.847 63.984 63.200 -0.104 0.000 1.176 305 S HN 0.419 nan 8.310 nan 0.000 0.520 306 P HA -0.058 nan 4.420 nan 0.000 0.216 306 P C 1.179 178.425 177.300 -0.089 0.000 1.150 306 P CA 1.680 64.649 63.100 -0.217 0.000 0.837 306 P CB -0.015 31.415 31.700 -0.451 0.000 0.786 307 S N -4.076 111.566 115.700 -0.096 0.000 2.559 307 S HA 0.217 4.653 4.470 -0.057 0.000 0.226 307 S C 0.601 175.196 174.600 -0.008 0.000 1.000 307 S CA -0.167 58.017 58.200 -0.026 0.000 0.948 307 S CB -0.034 63.153 63.200 -0.022 0.000 0.870 307 S HN -0.143 nan 8.310 nan 0.000 0.497 308 K N 1.157 121.548 120.400 -0.016 0.000 2.482 308 K HA 0.500 4.786 4.320 -0.057 0.000 0.251 308 K C -1.963 174.645 176.600 0.012 0.000 0.936 308 K CA -0.490 55.798 56.287 0.002 0.000 0.791 308 K CB 2.369 34.870 32.500 0.002 0.000 1.213 308 K HN 0.238 nan 8.250 nan 0.000 0.428 309 L N 2.888 124.119 121.223 0.014 0.000 2.319 309 L HA 0.394 4.700 4.340 -0.057 0.000 0.281 309 L C -1.236 175.654 176.870 0.032 0.000 1.005 309 L CA -0.647 54.199 54.840 0.010 0.000 0.828 309 L CB 1.672 43.719 42.059 -0.021 0.000 1.227 309 L HN 0.303 nan 8.230 nan 0.000 0.415 310 V N 4.429 124.379 119.914 0.061 0.000 2.328 310 V HA 0.442 4.528 4.120 -0.057 0.000 0.278 310 V C 0.226 176.413 176.094 0.155 0.000 1.021 310 V CA -0.409 61.947 62.300 0.094 0.000 0.838 310 V CB 1.279 33.142 31.823 0.066 0.000 0.999 310 V HN 0.832 nan 8.190 nan 0.000 0.447 311 T N 5.249 119.906 114.554 0.172 0.000 2.845 311 T HA 0.445 4.761 4.350 -0.057 0.000 0.288 311 T C 0.084 174.892 174.700 0.180 0.000 0.980 311 T CA -0.023 62.213 62.100 0.226 0.000 1.071 311 T CB 0.611 69.581 68.868 0.170 0.000 0.941 311 T HN 0.392 nan 8.240 nan 0.000 0.487 312 F N 3.159 123.150 119.950 0.068 0.000 2.669 312 F HA 0.160 4.651 4.527 -0.059 0.000 0.353 312 F C 1.098 176.879 175.800 -0.031 0.000 1.192 312 F CA -0.653 57.320 58.000 -0.045 0.000 1.317 312 F CB 0.029 39.054 39.000 0.043 0.000 1.652 312 F HN 0.576 nan 8.300 nan 0.000 0.608 313 D N -1.385 119.065 120.400 0.084 0.000 2.469 313 D HA 0.019 4.625 4.640 -0.057 0.000 0.215 313 D C 0.258 176.646 176.300 0.147 0.000 1.154 313 D CA 0.119 54.198 54.000 0.132 0.000 0.832 313 D CB -0.150 40.748 40.800 0.164 0.000 1.008 313 D HN 0.389 nan 8.370 nan 0.000 0.506 314 H N -2.313 116.754 119.070 -0.004 0.000 3.008 314 H HA 0.359 4.882 4.556 -0.056 0.000 0.354 314 H C -1.412 173.901 175.328 -0.025 0.000 1.252 314 H CA -1.194 54.858 56.048 0.007 0.000 1.117 314 H CB 0.278 30.037 29.762 -0.005 0.000 1.857 314 H HN -0.141 nan 8.280 nan 0.000 0.547 315 F N 2.029 121.928 119.950 -0.085 0.000 2.578 315 F HA 0.277 4.768 4.527 -0.060 0.000 0.381 315 F C -0.502 175.148 175.800 -0.250 0.000 1.069 315 F CA -0.013 57.896 58.000 -0.150 0.000 1.231 315 F CB 0.373 39.349 39.000 -0.040 0.000 1.086 315 F HN 0.298 nan 8.300 nan 0.000 0.564 316 V N 7.596 126.853 119.914 -1.095 0.000 2.370 316 V HA 0.240 4.325 4.120 -0.057 0.000 0.283 316 V C -0.388 175.288 176.094 -0.696 0.000 1.023 316 V CA -0.900 60.896 62.300 -0.839 0.000 0.857 316 V CB 1.280 32.429 31.823 -1.124 0.000 0.985 316 V HN 0.520 nan 8.190 nan 0.000 0.443 317 V N 6.565 126.328 119.914 -0.252 0.000 2.408 317 V HA 0.315 4.401 4.120 -0.057 0.000 0.267 317 V C 0.092 176.148 176.094 -0.064 0.000 1.047 317 V CA -0.270 61.996 62.300 -0.056 0.000 0.937 317 V CB 1.076 32.952 31.823 0.087 0.000 0.999 317 V HN 0.553 nan 8.190 nan 0.000 0.472 318 I N 4.909 125.452 120.570 -0.045 0.000 2.307 318 I HA 0.340 4.476 4.170 -0.057 0.000 0.289 318 I C 1.056 177.175 176.117 0.003 0.000 1.021 318 I CA -0.117 61.172 61.300 -0.018 0.000 1.224 318 I CB 0.879 38.874 38.000 -0.008 0.000 1.376 318 I HN 0.654 nan 8.210 nan 0.000 0.470 319 G N 5.288 114.091 108.800 0.005 0.000 2.340 319 G HA2 0.128 4.054 3.960 -0.057 0.000 0.245 319 G HA3 0.128 4.054 3.960 -0.057 0.000 0.245 319 G C 0.821 175.717 174.900 -0.006 0.000 1.294 319 G CA -0.253 44.851 45.100 0.006 0.000 0.896 319 G HN 0.856 nan 8.290 nan 0.000 0.522 320 E N 1.830 122.027 120.200 -0.006 0.000 2.415 320 E HA 0.003 4.319 4.350 -0.057 0.000 0.197 320 E C 1.955 178.539 176.600 -0.027 0.000 1.007 320 E CA -0.367 56.021 56.400 -0.020 0.000 0.890 320 E CB 0.079 29.771 29.700 -0.014 0.000 0.891 320 E HN 0.546 nan 8.360 nan 0.000 0.496 321 R N 1.132 121.622 120.500 -0.015 0.000 2.119 321 R HA -0.068 4.238 4.340 -0.057 0.000 0.246 321 R C 0.974 177.264 176.300 -0.018 0.000 1.146 321 R CA 1.249 57.343 56.100 -0.012 0.000 0.962 321 R CB -0.663 29.638 30.300 0.001 0.000 0.863 321 R HN 0.261 nan 8.270 nan 0.000 0.442 322 I N 2.528 123.078 120.570 -0.032 0.000 2.501 322 I HA -0.028 4.108 4.170 -0.057 0.000 0.305 322 I C -0.003 176.059 176.117 -0.092 0.000 1.197 322 I CA 0.219 61.488 61.300 -0.051 0.000 1.793 322 I CB -0.555 37.401 38.000 -0.072 0.000 1.521 322 I HN 0.148 nan 8.210 nan 0.000 0.843 323 N N 6.527 125.194 118.700 -0.054 0.000 2.578 323 N HA 0.217 4.923 4.740 -0.057 0.000 0.282 323 N C -2.375 173.119 175.510 -0.026 0.000 1.119 323 N CA -1.281 51.729 53.050 -0.066 0.000 0.948 323 N CB 2.419 40.862 38.487 -0.073 0.000 1.546 323 N HN -0.107 nan 8.380 nan 0.000 0.525 324 P HA 0.007 nan 4.420 nan 0.000 0.222 324 P C -0.029 177.208 177.300 -0.105 0.000 1.147 324 P CA 0.646 63.752 63.100 0.011 0.000 0.790 324 P CB 0.086 31.805 31.700 0.031 0.000 0.780 325 A N 0.366 123.102 122.820 -0.140 0.000 2.561 325 A HA 0.362 4.648 4.320 -0.057 0.000 0.251 325 A C 1.630 179.162 177.584 -0.086 0.000 1.062 325 A CA 0.682 52.633 52.037 -0.144 0.000 0.761 325 A CB -1.408 17.520 19.000 -0.121 0.000 0.986 325 A HN 0.396 nan 8.150 nan 0.000 0.510 326 G N 2.530 111.279 108.800 -0.084 0.000 2.166 326 G HA2 -0.285 3.641 3.960 -0.057 0.000 0.260 326 G HA3 -0.285 3.641 3.960 -0.057 0.000 0.260 326 G C 0.343 175.236 174.900 -0.012 0.000 0.986 326 G CA 0.787 45.861 45.100 -0.043 0.000 0.683 326 G HN 1.012 nan 8.290 nan 0.000 0.527 327 R N -0.477 120.024 120.500 0.002 0.000 2.644 327 R HA 0.317 4.623 4.340 -0.057 0.000 0.271 327 R C 1.121 177.491 176.300 0.116 0.000 1.687 327 R CA -0.337 55.793 56.100 0.050 0.000 1.655 327 R CB 0.658 30.988 30.300 0.050 0.000 1.285 327 R HN 0.210 nan 8.270 nan 0.000 0.643 328 K N 1.239 121.711 120.400 0.119 0.000 2.360 328 K HA -0.190 4.096 4.320 -0.057 0.000 0.201 328 K C 1.751 178.470 176.600 0.199 0.000 1.046 328 K CA 1.326 57.742 56.287 0.215 0.000 0.945 328 K CB 0.308 32.904 32.500 0.161 0.000 0.750 328 K HN -0.026 nan 8.250 nan 0.000 0.464 329 K N 0.926 121.404 120.400 0.128 0.000 2.001 329 K HA -0.133 4.153 4.320 -0.057 0.000 0.208 329 K C 1.836 178.501 176.600 0.108 0.000 1.048 329 K CA 1.133 57.475 56.287 0.093 0.000 0.932 329 K CB -0.430 32.110 32.500 0.066 0.000 0.715 329 K HN 0.129 nan 8.250 nan 0.000 0.437 330 L N 0.463 121.767 121.223 0.135 0.000 2.093 330 L HA -0.041 4.265 4.340 -0.057 0.000 0.208 330 L C 2.054 179.062 176.870 0.229 0.000 1.085 330 L CA 1.612 56.542 54.840 0.151 0.000 0.755 330 L CB -0.675 41.468 42.059 0.140 0.000 0.904 330 L HN 0.486 nan 8.230 nan 0.000 0.435 331 W N 0.369 121.687 121.300 0.030 0.000 2.332 331 W HA -0.309 4.336 4.660 -0.026 0.000 0.321 331 W C 2.243 178.772 176.519 0.017 0.000 1.219 331 W CA 1.628 58.992 57.345 0.032 0.000 1.277 331 W CB -0.216 29.258 29.460 0.023 0.000 1.161 331 W HN 0.321 nan 8.180 nan 0.000 0.476 332 A N 0.880 123.662 122.820 -0.064 0.000 1.903 332 A HA -0.295 3.991 4.320 -0.057 0.000 0.219 332 A C 1.778 179.231 177.584 -0.219 0.000 1.191 332 A CA 2.221 54.121 52.037 -0.228 0.000 0.638 332 A CB -1.097 17.859 19.000 -0.074 0.000 0.823 332 A HN 0.378 nan 8.150 nan 0.000 0.451 333 E N -0.493 119.651 120.200 -0.093 0.000 2.110 333 E HA -0.164 4.152 4.350 -0.057 0.000 0.193 333 E C 2.117 178.633 176.600 -0.140 0.000 0.988 333 E CA 1.210 57.562 56.400 -0.079 0.000 0.804 333 E CB -0.448 29.256 29.700 0.007 0.000 0.745 333 E HN 0.737 nan 8.360 nan 0.000 0.458 334 M N 0.368 119.905 119.600 -0.106 0.000 2.086 334 M HA -0.198 4.248 4.480 -0.057 0.000 0.261 334 M C 2.273 178.292 176.300 -0.468 0.000 1.067 334 M CA 1.505 56.718 55.300 -0.146 0.000 1.116 334 M CB -0.402 32.308 32.600 0.183 0.000 1.348 334 M HN 0.057 nan 8.290 nan 0.000 0.407 335 Q N 0.322 119.813 119.800 -0.515 0.000 2.297 335 Q HA -0.152 4.154 4.340 -0.057 0.000 0.208 335 Q C 1.107 176.865 176.000 -0.404 0.000 0.981 335 Q CA 1.072 56.557 55.803 -0.530 0.000 0.876 335 Q CB -0.110 28.224 28.738 -0.674 0.000 0.921 335 Q HN 0.509 nan 8.270 nan 0.000 0.446 336 K N -0.497 119.689 120.400 -0.356 0.000 2.437 336 K HA 0.145 4.431 4.320 -0.057 0.000 0.198 336 K C 0.629 177.055 176.600 -0.290 0.000 1.024 336 K CA 0.399 56.530 56.287 -0.260 0.000 1.148 336 K CB 0.612 33.005 32.500 -0.178 0.000 0.860 336 K HN 0.249 nan 8.250 nan 0.000 0.515 337 G N 2.765 111.243 108.800 -0.537 0.000 2.249 337 G HA2 -0.284 3.642 3.960 -0.057 0.000 0.273 337 G HA3 -0.284 3.642 3.960 -0.057 0.000 0.273 337 G C -0.250 174.524 174.900 -0.209 0.000 1.036 337 G CA 0.026 44.718 45.100 -0.680 0.000 0.824 337 G HN 0.432 nan 8.290 nan 0.000 0.504 338 N N 0.356 118.975 118.700 -0.134 0.000 2.431 338 N HA 0.198 4.904 4.740 -0.057 0.000 0.265 338 N C 1.197 176.889 175.510 0.303 0.000 1.184 338 N CA 0.415 53.514 53.050 0.082 0.000 0.943 338 N CB 0.523 39.034 38.487 0.040 0.000 1.080 338 N HN 0.601 nan 8.380 nan 0.000 0.477 339 E N 2.740 123.115 120.200 0.292 0.000 2.127 339 E HA -0.043 4.273 4.350 -0.057 0.000 0.191 339 E C 0.898 177.599 176.600 0.169 0.000 0.964 339 E CA 0.528 57.094 56.400 0.277 0.000 0.832 339 E CB 0.189 30.031 29.700 0.238 0.000 0.790 339 E HN 0.652 nan 8.360 nan 0.000 0.465 340 E N 0.880 121.158 120.200 0.129 0.000 2.160 340 E HA -0.207 4.109 4.350 -0.057 0.000 0.195 340 E C 1.894 178.544 176.600 0.085 0.000 0.991 340 E CA 0.736 57.190 56.400 0.090 0.000 0.810 340 E CB -0.023 29.719 29.700 0.071 0.000 0.742 340 E HN 0.125 nan 8.360 nan 0.000 0.466 341 I N -0.146 120.483 120.570 0.098 0.000 2.286 341 I HA -0.215 3.921 4.170 -0.057 0.000 0.248 341 I C 1.884 178.057 176.117 0.093 0.000 1.115 341 I CA 1.042 62.394 61.300 0.088 0.000 1.392 341 I CB 0.041 38.095 38.000 0.091 0.000 1.065 341 I HN -0.059 nan 8.210 nan 0.000 0.418 342 V N 0.584 120.572 119.914 0.122 0.000 2.379 342 V HA -0.215 3.871 4.120 -0.057 0.000 0.245 342 V C 2.444 178.581 176.094 0.072 0.000 1.044 342 V CA 1.257 63.620 62.300 0.105 0.000 1.036 342 V CB -0.586 31.318 31.823 0.134 0.000 0.664 342 V HN 0.296 nan 8.190 nan 0.000 0.453 343 I N 0.375 120.989 120.570 0.073 0.000 2.163 343 I HA -0.266 3.870 4.170 -0.057 0.000 0.243 343 I C 2.436 178.580 176.117 0.044 0.000 1.085 343 I CA 1.826 63.158 61.300 0.054 0.000 1.347 343 I CB -1.153 36.878 38.000 0.051 0.000 1.044 343 I HN 0.371 nan 8.210 nan 0.000 0.408 344 K N 0.629 121.057 120.400 0.047 0.000 2.057 344 K HA -0.249 4.037 4.320 -0.057 0.000 0.207 344 K C 2.072 178.692 176.600 0.035 0.000 1.049 344 K CA 1.650 57.960 56.287 0.038 0.000 0.931 344 K CB 0.031 32.554 32.500 0.039 0.000 0.714 344 K HN 0.055 nan 8.250 nan 0.000 0.440 345 E N 0.446 120.669 120.200 0.039 0.000 2.110 345 E HA -0.124 4.192 4.350 -0.057 0.000 0.193 345 E C 1.562 178.178 176.600 0.026 0.000 0.988 345 E CA 1.455 57.874 56.400 0.032 0.000 0.804 345 E CB -0.169 29.552 29.700 0.035 0.000 0.745 345 E HN 0.389 nan 8.360 nan 0.000 0.458 346 A N 0.841 123.679 122.820 0.028 0.000 1.855 346 A HA -0.192 4.094 4.320 -0.057 0.000 0.215 346 A C 2.094 179.693 177.584 0.024 0.000 1.191 346 A CA 1.783 53.835 52.037 0.025 0.000 0.613 346 A CB -0.454 18.564 19.000 0.030 0.000 0.829 346 A HN 0.175 nan 8.150 nan 0.000 0.442 347 K N -0.878 119.538 120.400 0.026 0.000 2.063 347 K HA -0.121 4.165 4.320 -0.057 0.000 0.208 347 K C 2.127 178.739 176.600 0.020 0.000 1.048 347 K CA 1.816 58.117 56.287 0.023 0.000 0.928 347 K CB -0.418 32.096 32.500 0.023 0.000 0.713 347 K HN 0.512 nan 8.250 nan 0.000 0.442 348 T N 1.475 116.041 114.554 0.021 0.000 2.737 348 T HA -0.151 4.165 4.350 -0.057 0.000 0.265 348 T C 1.859 176.570 174.700 0.018 0.000 1.038 348 T CA 1.206 63.317 62.100 0.019 0.000 1.144 348 T CB -0.116 68.764 68.868 0.019 0.000 0.866 348 T HN 0.308 nan 8.240 nan 0.000 0.434 349 Q N 0.315 120.126 119.800 0.018 0.000 2.084 349 Q HA -0.074 4.231 4.340 -0.057 0.000 0.202 349 Q C 2.586 178.598 176.000 0.019 0.000 0.978 349 Q CA 1.195 57.008 55.803 0.018 0.000 0.844 349 Q CB -0.450 28.297 28.738 0.016 0.000 0.898 349 Q HN 0.345 nan 8.270 nan 0.000 0.426 350 V N 1.313 121.238 119.914 0.018 0.000 2.343 350 V HA -0.249 3.837 4.120 -0.057 0.000 0.247 350 V C 1.862 177.967 176.094 0.017 0.000 1.051 350 V CA 1.927 64.238 62.300 0.018 0.000 1.036 350 V CB -0.496 31.337 31.823 0.018 0.000 0.654 350 V HN 0.352 nan 8.190 nan 0.000 0.451 351 E N -0.286 119.924 120.200 0.017 0.000 2.204 351 E HA -0.178 4.138 4.350 -0.057 0.000 0.195 351 E C 1.892 178.502 176.600 0.016 0.000 0.990 351 E CA 0.693 57.102 56.400 0.015 0.000 0.821 351 E CB -0.017 29.692 29.700 0.015 0.000 0.750 351 E HN 0.376 nan 8.360 nan 0.000 0.477 352 K N -0.913 119.498 120.400 0.017 0.000 2.444 352 K HA 0.089 4.375 4.320 -0.057 0.000 0.193 352 K C 1.070 177.684 176.600 0.023 0.000 1.024 352 K CA 0.739 57.037 56.287 0.018 0.000 1.077 352 K CB 1.302 33.813 32.500 0.018 0.000 0.833 352 K HN 0.277 nan 8.250 nan 0.000 0.517 353 G N 0.269 109.083 108.800 0.025 0.000 2.296 353 G HA2 -0.189 3.736 3.960 -0.057 0.000 0.188 353 G HA3 -0.189 3.736 3.960 -0.057 0.000 0.188 353 G C 0.207 175.128 174.900 0.036 0.000 1.000 353 G CA -0.133 44.987 45.100 0.033 0.000 0.672 353 G HN 0.401 nan 8.290 nan 0.000 0.483 354 A N 0.456 123.294 122.820 0.029 0.000 2.520 354 A HA 0.607 4.892 4.320 -0.057 0.000 0.245 354 A C 0.931 178.525 177.584 0.016 0.000 1.072 354 A CA 1.146 53.197 52.037 0.023 0.000 0.761 354 A CB 0.248 19.259 19.000 0.019 0.000 1.004 354 A HN 0.409 nan 8.150 nan 0.000 0.499 355 E N 0.992 121.195 120.200 0.004 0.000 2.460 355 E HA 0.219 4.535 4.350 -0.057 0.000 0.200 355 E C -0.618 175.984 176.600 0.003 0.000 1.011 355 E CA 0.318 56.720 56.400 0.004 0.000 0.912 355 E CB 0.586 30.287 29.700 0.002 0.000 0.953 355 E HN 0.504 nan 8.360 nan 0.000 0.494 356 V N 1.289 121.203 119.914 -0.000 0.000 2.971 356 V HA 0.356 4.442 4.120 -0.057 0.000 0.309 356 V C -0.977 175.127 176.094 0.016 0.000 1.130 356 V CA -0.760 61.553 62.300 0.021 0.000 0.964 356 V CB 2.358 34.202 31.823 0.035 0.000 1.029 356 V HN 0.028 nan 8.190 nan 0.000 0.427 357 L N 2.443 123.680 121.223 0.022 0.000 2.349 357 L HA 0.535 4.841 4.340 -0.057 0.000 0.278 357 L C -0.701 176.164 176.870 -0.008 0.000 0.996 357 L CA -0.422 54.423 54.840 0.009 0.000 0.825 357 L CB 1.855 43.923 42.059 0.016 0.000 1.243 357 L HN 0.660 nan 8.230 nan 0.000 0.412 358 D N 2.686 123.070 120.400 -0.026 0.000 2.308 358 D HA 0.389 4.995 4.640 -0.057 0.000 0.251 358 D C -0.662 175.587 176.300 -0.085 0.000 1.127 358 D CA -0.142 53.827 54.000 -0.053 0.000 0.876 358 D CB 1.375 42.142 40.800 -0.056 0.000 1.176 358 D HN 0.249 nan 8.370 nan 0.000 0.446 359 V N 2.375 122.217 119.914 -0.121 0.000 2.531 359 V HA 0.628 4.714 4.120 -0.057 0.000 0.301 359 V C -0.834 175.050 176.094 -0.350 0.000 1.034 359 V CA -0.883 61.273 62.300 -0.240 0.000 0.865 359 V CB 1.575 33.264 31.823 -0.224 0.000 0.995 359 V HN 0.629 nan 8.190 nan 0.000 0.424 360 N N 3.285 121.708 118.700 -0.461 0.000 2.242 360 N HA 0.530 5.236 4.740 -0.057 0.000 0.292 360 N C -1.149 174.051 175.510 -0.516 0.000 1.125 360 N CA -0.580 52.245 53.050 -0.375 0.000 0.783 360 N CB 2.344 40.734 38.487 -0.163 0.000 1.558 360 N HN 0.637 nan 8.380 nan 0.000 0.472 361 F N 1.308 121.324 119.950 0.111 0.000 2.668 361 F HA 0.349 4.843 4.527 -0.056 0.000 0.301 361 F C 1.682 177.611 175.800 0.215 0.000 1.106 361 F CA 0.271 58.398 58.000 0.211 0.000 1.289 361 F CB 0.242 39.385 39.000 0.239 0.000 1.006 361 F HN 0.799 nan 8.300 nan 0.000 0.535 362 G N 1.294 110.163 108.800 0.115 0.000 2.596 362 G HA2 -0.317 3.609 3.960 -0.057 0.000 0.304 362 G HA3 -0.317 3.609 3.960 -0.057 0.000 0.304 362 G C 0.077 174.939 174.900 -0.064 0.000 1.189 362 G CA -0.160 44.853 45.100 -0.146 0.000 0.986 362 G HN 0.039 nan 8.290 nan 0.000 0.548 363 I N 3.081 123.559 120.570 -0.153 0.000 2.349 363 I HA 0.137 4.273 4.170 -0.057 0.000 0.302 363 I C 1.714 177.993 176.117 0.271 0.000 1.180 363 I CA 0.493 61.839 61.300 0.076 0.000 1.405 363 I CB -0.295 37.778 38.000 0.122 0.000 1.474 363 I HN 0.666 nan 8.210 nan 0.000 0.632 364 E N 2.488 122.805 120.200 0.196 0.000 2.171 364 E HA -0.201 4.115 4.350 -0.057 0.000 0.197 364 E C 1.880 178.562 176.600 0.137 0.000 0.997 364 E CA 1.476 57.989 56.400 0.189 0.000 0.810 364 E CB 0.145 29.930 29.700 0.142 0.000 0.738 364 E HN 0.570 nan 8.360 nan 0.000 0.467 365 S N 1.059 116.831 115.700 0.119 0.000 2.383 365 S HA -0.195 4.241 4.470 -0.057 0.000 0.229 365 S C 1.602 176.255 174.600 0.088 0.000 1.030 365 S CA 1.100 59.351 58.200 0.084 0.000 1.002 365 S CB -0.116 63.129 63.200 0.074 0.000 0.829 365 S HN 0.321 nan 8.310 nan 0.000 0.467 366 Q N 0.024 119.914 119.800 0.149 0.000 2.322 366 Q HA 0.229 4.535 4.340 -0.057 0.000 0.203 366 Q C -0.659 175.360 176.000 0.031 0.000 0.923 366 Q CA 0.183 56.048 55.803 0.104 0.000 0.949 366 Q CB 0.225 29.067 28.738 0.174 0.000 1.039 366 Q HN 0.369 nan 8.270 nan 0.000 0.496 367 I N 0.540 121.148 120.570 0.064 0.000 2.474 367 I HA 0.180 4.316 4.170 -0.057 0.000 0.294 367 I C -0.022 176.083 176.117 -0.021 0.000 1.005 367 I CA -0.975 60.334 61.300 0.015 0.000 1.113 367 I CB 1.723 39.792 38.000 0.115 0.000 1.289 367 I HN -0.042 nan 8.210 nan 0.000 0.436 368 D N 4.805 125.180 120.400 -0.041 0.000 2.371 368 D HA 0.060 4.666 4.640 -0.057 0.000 0.256 368 D C 1.166 177.454 176.300 -0.020 0.000 1.193 368 D CA 0.020 54.004 54.000 -0.026 0.000 0.881 368 D CB 1.700 42.484 40.800 -0.026 0.000 1.143 368 D HN 0.265 nan 8.370 nan 0.000 0.473 369 V N 5.502 125.388 119.914 -0.047 0.000 2.380 369 V HA -0.278 3.808 4.120 -0.057 0.000 0.251 369 V C 2.491 178.543 176.094 -0.069 0.000 1.063 369 V CA 1.754 64.007 62.300 -0.079 0.000 1.055 369 V CB -0.440 31.345 31.823 -0.064 0.000 0.657 369 V HN 0.539 nan 8.190 nan 0.000 0.455 370 R N -1.213 119.271 120.500 -0.027 0.000 2.096 370 R HA -0.161 4.145 4.340 -0.057 0.000 0.235 370 R C 2.292 178.600 176.300 0.013 0.000 1.127 370 R CA 1.769 57.860 56.100 -0.014 0.000 0.968 370 R CB -0.559 29.736 30.300 -0.008 0.000 0.861 370 R HN 0.652 nan 8.270 nan 0.000 0.440 371 Y N 0.683 120.927 120.300 -0.094 0.000 2.181 371 Y HA -0.199 4.315 4.550 -0.060 0.000 0.288 371 Y C 1.941 177.783 175.900 -0.097 0.000 1.146 371 Y CA 1.278 59.336 58.100 -0.069 0.000 1.164 371 Y CB -0.293 38.126 38.460 -0.068 0.000 0.982 371 Y HN -0.218 nan 8.280 nan 0.000 0.515 372 V N 0.711 120.459 119.914 -0.276 0.000 2.295 372 V HA -0.315 3.771 4.120 -0.057 0.000 0.246 372 V C 2.215 178.171 176.094 -0.230 0.000 1.049 372 V CA 2.340 64.312 62.300 -0.547 0.000 1.024 372 V CB -0.664 30.732 31.823 -0.712 0.000 0.648 372 V HN 0.416 nan 8.190 nan 0.000 0.447 373 E N 0.367 120.479 120.200 -0.147 0.000 2.085 373 E HA -0.275 4.041 4.350 -0.057 0.000 0.194 373 E C 2.227 178.818 176.600 -0.015 0.000 0.994 373 E CA 1.740 58.100 56.400 -0.068 0.000 0.801 373 E CB -0.156 29.516 29.700 -0.047 0.000 0.743 373 E HN 0.746 nan 8.360 nan 0.000 0.453 374 K N 0.166 120.550 120.400 -0.026 0.000 2.305 374 K HA -0.008 4.278 4.320 -0.057 0.000 0.199 374 K C 1.856 178.491 176.600 0.058 0.000 1.047 374 K CA 0.500 56.820 56.287 0.055 0.000 0.976 374 K CB 0.218 32.749 32.500 0.051 0.000 0.765 374 K HN 0.013 nan 8.250 nan 0.000 0.474 375 I N 1.808 122.338 120.570 -0.067 0.000 2.233 375 I HA -0.165 3.971 4.170 -0.057 0.000 0.243 375 I C 2.323 178.491 176.117 0.086 0.000 1.093 375 I CA 0.806 62.085 61.300 -0.036 0.000 1.380 375 I CB -0.606 37.327 38.000 -0.112 0.000 1.067 375 I HN -0.021 nan 8.210 nan 0.000 0.413 376 V N 0.713 120.697 119.914 0.118 0.000 2.407 376 V HA -0.286 3.800 4.120 -0.057 0.000 0.248 376 V C 2.543 178.718 176.094 0.134 0.000 1.055 376 V CA 1.847 64.252 62.300 0.175 0.000 1.049 376 V CB -0.737 31.190 31.823 0.173 0.000 0.662 376 V HN 0.505 nan 8.190 nan 0.000 0.455 377 Q N -0.595 119.274 119.800 0.115 0.000 2.137 377 Q HA -0.151 4.155 4.340 -0.057 0.000 0.198 377 Q C 2.220 178.356 176.000 0.228 0.000 0.960 377 Q CA 1.848 57.743 55.803 0.152 0.000 0.847 377 Q CB 0.007 28.859 28.738 0.190 0.000 0.915 377 Q HN 0.644 nan 8.270 nan 0.000 0.448 378 T N 1.375 116.034 114.554 0.175 0.000 2.770 378 T HA -0.032 4.283 4.350 -0.057 0.000 0.263 378 T C 1.850 176.631 174.700 0.135 0.000 1.039 378 T CA 0.852 63.033 62.100 0.135 0.000 1.142 378 T CB -0.171 68.741 68.868 0.073 0.000 0.868 378 T HN 0.210 nan 8.240 nan 0.000 0.435 379 L N 0.944 122.228 121.223 0.101 0.000 2.013 379 L HA -0.107 4.199 4.340 -0.057 0.000 0.212 379 L C -0.533 176.368 176.870 0.053 0.000 1.073 379 L CA 1.646 56.532 54.840 0.076 0.000 0.753 379 L CB -1.709 40.395 42.059 0.076 0.000 0.890 379 L HN 0.197 nan 8.230 nan 0.000 0.432 380 P HA -0.204 nan 4.420 nan 0.000 0.217 380 P C 1.061 178.245 177.300 -0.193 0.000 1.148 380 P CA 1.601 64.624 63.100 -0.128 0.000 0.828 380 P CB -0.029 31.474 31.700 -0.329 0.000 0.783 381 Y N -1.036 119.238 120.300 -0.043 0.000 2.206 381 Y HA -0.116 4.399 4.550 -0.057 0.000 0.292 381 Y C 2.355 178.236 175.900 -0.032 0.000 1.123 381 Y CA 0.973 59.050 58.100 -0.039 0.000 1.142 381 Y CB -1.211 37.218 38.460 -0.052 0.000 1.006 381 Y HN -0.187 nan 8.280 nan 0.000 0.518 382 V N -2.500 117.485 119.914 0.120 0.000 2.407 382 V HA -0.118 3.968 4.120 -0.057 0.000 0.245 382 V C 1.944 178.060 176.094 0.037 0.000 1.041 382 V CA 1.788 64.122 62.300 0.057 0.000 1.040 382 V CB -1.023 30.818 31.823 0.031 0.000 0.671 382 V HN 0.399 nan 8.190 nan 0.000 0.455 383 S N -0.573 115.146 115.700 0.032 0.000 2.528 383 S HA 0.029 4.465 4.470 -0.057 0.000 0.219 383 S C 1.212 175.819 174.600 0.012 0.000 0.985 383 S CA 0.515 58.729 58.200 0.023 0.000 0.914 383 S CB -0.679 62.537 63.200 0.027 0.000 0.776 383 S HN 0.696 nan 8.310 nan 0.000 0.526 384 N N 0.316 119.015 118.700 -0.002 0.000 2.900 384 N HA -0.141 4.565 4.740 -0.057 0.000 0.240 384 N C 0.078 175.575 175.510 -0.022 0.000 0.953 384 N CA 1.244 54.280 53.050 -0.023 0.000 0.950 384 N CB -1.902 36.582 38.487 -0.005 0.000 1.102 384 N HN 0.753 nan 8.380 nan 0.000 0.593 385 V N -2.918 116.994 119.914 -0.003 0.000 2.919 385 V HA 0.796 4.882 4.120 -0.057 0.000 0.316 385 V C -2.445 173.680 176.094 0.051 0.000 1.077 385 V CA -1.922 60.389 62.300 0.018 0.000 0.977 385 V CB 2.221 34.059 31.823 0.026 0.000 1.039 385 V HN -0.261 nan 8.190 nan 0.000 0.441 386 P HA 0.404 nan 4.420 nan 0.000 0.272 386 P C -0.885 176.510 177.300 0.159 0.000 1.240 386 P CA -0.160 63.048 63.100 0.180 0.000 0.791 386 P CB 0.390 32.171 31.700 0.136 0.000 0.978 387 L N 0.142 121.470 121.223 0.175 0.000 2.333 387 L HA 0.544 4.850 4.340 -0.057 0.000 0.269 387 L C 0.347 177.161 176.870 -0.093 0.000 1.010 387 L CA -0.714 54.154 54.840 0.048 0.000 0.818 387 L CB 1.915 44.060 42.059 0.143 0.000 1.306 387 L HN 0.254 nan 8.230 nan 0.000 0.430 388 S N 2.478 118.147 115.700 -0.052 0.000 2.461 388 S HA 0.503 4.939 4.470 -0.057 0.000 0.322 388 S C -0.520 174.042 174.600 -0.063 0.000 1.063 388 S CA -0.674 57.488 58.200 -0.062 0.000 1.120 388 S CB 0.091 63.268 63.200 -0.038 0.000 0.968 388 S HN 0.454 nan 8.310 nan 0.000 0.467 389 L N 4.662 125.860 121.223 -0.041 0.000 2.363 389 L HA 0.303 4.608 4.340 -0.057 0.000 0.286 389 L C 0.348 177.225 176.870 0.010 0.000 1.106 389 L CA -0.372 54.498 54.840 0.049 0.000 0.859 389 L CB 0.230 42.379 42.059 0.150 0.000 1.223 389 L HN 0.594 nan 8.230 nan 0.000 0.446 390 D N 5.613 125.987 120.400 -0.042 0.000 2.563 390 D HA 0.356 4.962 4.640 -0.057 0.000 0.222 390 D C -0.373 175.931 176.300 0.006 0.000 1.145 390 D CA -0.054 53.882 54.000 -0.107 0.000 1.001 390 D CB 0.197 40.926 40.800 -0.119 0.000 1.049 390 D HN 0.303 nan 8.370 nan 0.000 0.515 391 I N 2.013 122.641 120.570 0.096 0.000 2.509 391 I HA 0.172 4.308 4.170 -0.057 0.000 0.293 391 I C 1.344 177.580 176.117 0.199 0.000 1.020 391 I CA -0.639 60.795 61.300 0.223 0.000 1.088 391 I CB 2.377 40.575 38.000 0.329 0.000 1.267 391 I HN 0.046 nan 8.210 nan 0.000 0.430 392 Q N 2.597 122.480 119.800 0.138 0.000 2.226 392 Q HA 0.145 4.451 4.340 -0.057 0.000 0.199 392 Q C 0.212 176.278 176.000 0.111 0.000 0.945 392 Q CA 0.523 56.387 55.803 0.102 0.000 0.861 392 Q CB 0.215 28.983 28.738 0.052 0.000 0.953 392 Q HN 0.547 nan 8.270 nan 0.000 0.490 393 N N 1.937 120.695 118.700 0.097 0.000 2.420 393 N HA -0.029 4.677 4.740 -0.057 0.000 0.262 393 N C 0.788 176.329 175.510 0.051 0.000 1.144 393 N CA 0.041 53.128 53.050 0.063 0.000 0.952 393 N CB 2.016 40.531 38.487 0.047 0.000 1.081 393 N HN -0.010 nan 8.380 nan 0.000 0.480 394 V N 3.511 123.443 119.914 0.029 0.000 2.278 394 V HA -0.318 3.768 4.120 -0.057 0.000 0.251 394 V C 1.530 177.594 176.094 -0.050 0.000 1.062 394 V CA 2.632 64.923 62.300 -0.016 0.000 1.038 394 V CB -0.281 31.527 31.823 -0.024 0.000 0.646 394 V HN 0.777 nan 8.190 nan 0.000 0.447 395 D N -1.139 119.240 120.400 -0.034 0.000 2.347 395 D HA -0.113 4.493 4.640 -0.057 0.000 0.215 395 D C 1.946 178.209 176.300 -0.062 0.000 0.976 395 D CA 0.796 54.766 54.000 -0.050 0.000 0.884 395 D CB -0.339 40.440 40.800 -0.034 0.000 0.915 395 D HN 0.492 nan 8.370 nan 0.000 0.526 396 L N 0.042 121.242 121.223 -0.039 0.000 2.179 396 L HA -0.047 4.259 4.340 -0.057 0.000 0.208 396 L C 1.537 178.373 176.870 -0.057 0.000 1.096 396 L CA 1.125 55.940 54.840 -0.043 0.000 0.779 396 L CB -0.280 41.777 42.059 -0.002 0.000 0.922 396 L HN 0.073 nan 8.230 nan 0.000 0.443 397 T N -0.705 113.817 114.554 -0.054 0.000 2.821 397 T HA -0.230 4.086 4.350 -0.057 0.000 0.267 397 T C 1.612 176.178 174.700 -0.225 0.000 1.046 397 T CA 1.505 63.535 62.100 -0.116 0.000 1.139 397 T CB -0.004 68.731 68.868 -0.221 0.000 0.871 397 T HN 0.402 nan 8.240 nan 0.000 0.454 398 E N 0.558 120.631 120.200 -0.212 0.000 2.072 398 E HA -0.159 4.157 4.350 -0.057 0.000 0.191 398 E C 2.364 178.725 176.600 -0.398 0.000 0.985 398 E CA 0.831 57.058 56.400 -0.288 0.000 0.801 398 E CB 0.103 29.711 29.700 -0.153 0.000 0.750 398 E HN 0.128 nan 8.360 nan 0.000 0.452 399 R N 0.433 120.777 120.500 -0.259 0.000 2.073 399 R HA -0.068 4.238 4.340 -0.057 0.000 0.234 399 R C 2.175 178.311 176.300 -0.274 0.000 1.134 399 R CA 1.506 57.456 56.100 -0.249 0.000 0.952 399 R CB -0.904 29.302 30.300 -0.157 0.000 0.850 399 R HN 0.272 nan 8.270 nan 0.000 0.433 400 A N 0.475 123.176 122.820 -0.198 0.000 1.877 400 A HA -0.135 4.151 4.320 -0.057 0.000 0.216 400 A C 2.205 179.682 177.584 -0.179 0.000 1.186 400 A CA 1.419 53.381 52.037 -0.126 0.000 0.620 400 A CB -0.703 18.287 19.000 -0.018 0.000 0.822 400 A HN 0.234 nan 8.150 nan 0.000 0.443 401 L N -0.184 120.873 121.223 -0.275 0.000 2.046 401 L HA -0.214 4.092 4.340 -0.057 0.000 0.208 401 L C 2.867 179.487 176.870 -0.417 0.000 1.077 401 L CA 1.754 56.421 54.840 -0.288 0.000 0.747 401 L CB -0.549 41.336 42.059 -0.290 0.000 0.896 401 L HN 0.587 nan 8.230 nan 0.000 0.432 402 R N 0.808 120.849 120.500 -0.766 0.000 2.148 402 R HA -0.064 4.242 4.340 -0.057 0.000 0.227 402 R C 1.751 177.397 176.300 -1.090 0.000 1.103 402 R CA 1.355 56.965 56.100 -0.818 0.000 0.983 402 R CB -0.369 29.414 30.300 -0.861 0.000 0.874 402 R HN 0.249 nan 8.270 nan 0.000 0.451 403 A N 0.311 122.578 122.820 -0.922 0.000 2.308 403 A HA 0.081 4.367 4.320 -0.057 0.000 0.217 403 A C -0.134 177.221 177.584 -0.383 0.000 1.216 403 A CA -0.563 50.866 52.037 -1.013 0.000 0.864 403 A CB -0.187 18.505 19.000 -0.513 0.000 0.902 403 A HN 0.449 nan 8.150 nan 0.000 0.499 404 Y N 2.406 122.509 120.300 -0.328 0.000 2.436 404 Y HA 0.322 4.839 4.550 -0.055 0.000 0.336 404 Y C -2.104 173.746 175.900 -0.082 0.000 1.049 404 Y CA -2.329 55.685 58.100 -0.142 0.000 1.294 404 Y CB 0.935 39.325 38.460 -0.117 0.000 1.179 404 Y HN 0.101 nan 8.280 nan 0.000 0.520 405 P HA 0.234 nan 4.420 nan 0.000 0.241 405 P C 0.054 177.029 177.300 -0.542 0.000 1.760 405 P CA 0.926 63.758 63.100 -0.448 0.000 1.081 405 P CB -0.204 31.312 31.700 -0.307 0.000 1.975 406 G N 1.301 109.969 108.800 -0.220 0.000 2.320 406 G HA2 -0.017 3.909 3.960 -0.057 0.000 0.274 406 G HA3 -0.017 3.909 3.960 -0.057 0.000 0.274 406 G C -1.641 173.403 174.900 0.240 0.000 1.324 406 G CA -0.984 44.124 45.100 0.015 0.000 0.957 406 G HN 0.417 nan 8.290 nan 0.000 0.481 407 R N 0.716 121.321 120.500 0.174 0.000 2.215 407 R HA 0.587 4.893 4.340 -0.057 0.000 0.337 407 R C 0.815 177.093 176.300 -0.037 0.000 1.010 407 R CA 0.296 56.410 56.100 0.023 0.000 0.871 407 R CB 0.639 30.887 30.300 -0.086 0.000 1.134 407 R HN 0.925 nan 8.270 nan 0.000 0.477 408 S N 3.711 119.255 115.700 -0.261 0.000 2.713 408 S HA 0.424 4.860 4.470 -0.057 0.000 0.277 408 S C -0.413 174.040 174.600 -0.245 0.000 1.168 408 S CA -0.875 57.026 58.200 -0.499 0.000 0.994 408 S CB 1.244 63.853 63.200 -0.984 0.000 1.054 408 S HN 0.447 nan 8.310 nan 0.000 0.555 409 L N 1.019 122.129 121.223 -0.188 0.000 2.333 409 L HA 0.653 4.959 4.340 -0.057 0.000 0.280 409 L C -1.327 175.546 176.870 0.006 0.000 1.004 409 L CA -0.859 53.941 54.840 -0.066 0.000 0.820 409 L CB 1.245 43.286 42.059 -0.030 0.000 1.247 409 L HN 0.749 nan 8.230 nan 0.000 0.416 410 F N 5.409 125.303 119.950 -0.093 0.000 2.391 410 F HA 0.421 4.918 4.527 -0.050 0.000 0.359 410 F C 0.289 176.055 175.800 -0.056 0.000 1.122 410 F CA -0.588 57.365 58.000 -0.079 0.000 1.120 410 F CB 0.450 39.412 39.000 -0.064 0.000 1.142 410 F HN 0.632 nan 8.300 nan 0.000 0.483 411 N N 4.635 122.954 118.700 -0.634 0.000 2.452 411 N HA 0.167 4.873 4.740 -0.057 0.000 0.266 411 N C -0.833 174.211 175.510 -0.778 0.000 1.175 411 N CA 1.027 53.747 53.050 -0.551 0.000 0.945 411 N CB 0.270 38.554 38.487 -0.338 0.000 1.063 411 N HN 0.833 nan 8.380 nan 0.000 0.472 412 S N 1.484 116.910 115.700 -0.455 0.000 3.215 412 S HA -0.003 4.433 4.470 -0.057 0.000 0.857 412 S C -0.711 173.723 174.600 -0.276 0.000 1.076 412 S CA -0.131 57.878 58.200 -0.319 0.000 1.173 412 S CB -1.576 61.480 63.200 -0.240 0.000 0.827 412 S HN 1.281 nan 8.310 nan 0.000 0.258 413 A N 3.344 126.091 122.820 -0.121 0.000 2.550 413 A HA 0.635 4.921 4.320 -0.057 0.000 0.282 413 A C -0.129 177.421 177.584 -0.056 0.000 1.071 413 A CA -0.875 51.144 52.037 -0.031 0.000 0.838 413 A CB 0.897 19.910 19.000 0.021 0.000 1.361 413 A HN 0.882 nan 8.150 nan 0.000 0.408 414 K N 0.560 120.923 120.400 -0.063 0.000 2.180 414 K HA 0.388 4.674 4.320 -0.057 0.000 0.251 414 K C 0.035 176.580 176.600 -0.092 0.000 1.014 414 K CA -0.456 55.774 56.287 -0.095 0.000 0.913 414 K CB 0.935 33.371 32.500 -0.107 0.000 1.008 414 K HN 0.365 nan 8.250 nan 0.000 0.490 415 V N 2.712 122.533 119.914 -0.155 0.000 2.302 415 V HA -0.002 4.084 4.120 -0.057 0.000 0.244 415 V C -0.168 175.886 176.094 -0.067 0.000 1.160 415 V CA 0.426 62.664 62.300 -0.103 0.000 1.127 415 V CB -0.805 30.930 31.823 -0.147 0.000 1.253 415 V HN 0.677 nan 8.190 nan 0.000 0.496 416 D N 3.182 123.566 120.400 -0.026 0.000 2.478 416 D HA 0.132 4.738 4.640 -0.057 0.000 0.240 416 D C 0.882 177.185 176.300 0.006 0.000 1.364 416 D CA -0.420 53.578 54.000 -0.004 0.000 0.987 416 D CB 1.901 42.691 40.800 -0.016 0.000 1.328 416 D HN 0.379 nan 8.370 nan 0.000 0.584 417 E N 2.980 123.195 120.200 0.024 0.000 2.170 417 E HA -0.312 4.004 4.350 -0.057 0.000 0.229 417 E C 1.148 177.757 176.600 0.015 0.000 1.074 417 E CA 2.384 58.805 56.400 0.034 0.000 0.930 417 E CB 0.132 29.855 29.700 0.039 0.000 0.806 417 E HN 0.650 nan 8.360 nan 0.000 0.478 418 E N -0.319 119.883 120.200 0.005 0.000 2.038 418 E HA -0.243 4.073 4.350 -0.057 0.000 0.195 418 E C 2.286 178.867 176.600 -0.032 0.000 1.000 418 E CA 1.287 57.681 56.400 -0.011 0.000 0.803 418 E CB -0.247 29.449 29.700 -0.006 0.000 0.750 418 E HN 0.448 nan 8.360 nan 0.000 0.448 419 E N 0.857 121.042 120.200 -0.025 0.000 2.051 419 E HA -0.203 4.113 4.350 -0.057 0.000 0.192 419 E C 2.253 178.821 176.600 -0.054 0.000 0.991 419 E CA 0.709 57.092 56.400 -0.030 0.000 0.799 419 E CB -0.013 29.677 29.700 -0.016 0.000 0.748 419 E HN 0.173 nan 8.360 nan 0.000 0.449 420 L N 0.799 121.987 121.223 -0.057 0.000 1.970 420 L HA -0.243 4.062 4.340 -0.057 0.000 0.212 420 L C 2.807 179.561 176.870 -0.194 0.000 1.071 420 L CA 1.931 56.714 54.840 -0.096 0.000 0.751 420 L CB -0.566 41.461 42.059 -0.052 0.000 0.889 420 L HN 0.317 nan 8.230 nan 0.000 0.432 421 E N 0.149 120.229 120.200 -0.200 0.000 2.070 421 E HA -0.330 3.986 4.350 -0.057 0.000 0.197 421 E C 2.282 178.713 176.600 -0.282 0.000 1.004 421 E CA 1.943 58.135 56.400 -0.347 0.000 0.805 421 E CB -0.147 29.415 29.700 -0.230 0.000 0.744 421 E HN 0.411 nan 8.360 nan 0.000 0.451 422 M N 0.356 119.852 119.600 -0.174 0.000 2.080 422 M HA -0.208 4.238 4.480 -0.057 0.000 0.260 422 M C 1.872 178.068 176.300 -0.174 0.000 1.068 422 M CA 1.826 57.040 55.300 -0.143 0.000 1.109 422 M CB 0.045 32.592 32.600 -0.088 0.000 1.342 422 M HN -0.078 nan 8.290 nan 0.000 0.405 423 K N 0.005 120.302 120.400 -0.172 0.000 2.167 423 K HA -0.002 4.284 4.320 -0.057 0.000 0.203 423 K C 1.880 178.299 176.600 -0.302 0.000 1.052 423 K CA 0.744 56.912 56.287 -0.198 0.000 0.956 423 K CB 0.024 32.493 32.500 -0.052 0.000 0.735 423 K HN 0.335 nan 8.250 nan 0.000 0.451 424 I N 2.159 122.479 120.570 -0.417 0.000 2.226 424 I HA -0.249 3.887 4.170 -0.057 0.000 0.245 424 I C 1.636 177.430 176.117 -0.538 0.000 1.100 424 I CA 1.397 62.253 61.300 -0.740 0.000 1.374 424 I CB -1.013 36.494 38.000 -0.822 0.000 1.057 424 I HN 0.208 nan 8.210 nan 0.000 0.413 425 N N 0.880 119.358 118.700 -0.369 0.000 2.188 425 N HA -0.101 4.604 4.740 -0.057 0.000 0.184 425 N C 2.058 177.450 175.510 -0.196 0.000 1.018 425 N CA 0.870 53.771 53.050 -0.249 0.000 0.858 425 N CB -0.279 38.085 38.487 -0.205 0.000 0.989 425 N HN 0.334 nan 8.380 nan 0.000 0.426 426 L N 0.644 121.755 121.223 -0.186 0.000 2.083 426 L HA -0.092 4.214 4.340 -0.057 0.000 0.209 426 L C 2.074 178.908 176.870 -0.060 0.000 1.083 426 L CA 0.849 55.627 54.840 -0.104 0.000 0.752 426 L CB -0.238 41.734 42.059 -0.145 0.000 0.899 426 L HN 0.127 nan 8.230 nan 0.000 0.433 427 L N -0.896 120.262 121.223 -0.109 0.000 2.156 427 L HA -0.168 4.138 4.340 -0.057 0.000 0.208 427 L C 2.499 179.396 176.870 0.046 0.000 1.095 427 L CA 0.956 55.796 54.840 -0.000 0.000 0.770 427 L CB -0.382 41.728 42.059 0.085 0.000 0.914 427 L HN 0.165 nan 8.230 nan 0.000 0.439 428 K N 0.326 120.730 120.400 0.005 0.000 2.097 428 K HA -0.213 4.073 4.320 -0.057 0.000 0.206 428 K C 2.142 178.691 176.600 -0.085 0.000 1.049 428 K CA 1.249 57.552 56.287 0.027 0.000 0.933 428 K CB -0.027 32.471 32.500 -0.004 0.000 0.717 428 K HN 0.191 nan 8.250 nan 0.000 0.442 429 K N 0.075 120.350 120.400 -0.209 0.000 2.044 429 K HA -0.104 4.182 4.320 -0.057 0.000 0.204 429 K C 1.299 177.626 176.600 -0.454 0.000 1.049 429 K CA 1.233 57.276 56.287 -0.407 0.000 0.945 429 K CB 0.103 32.189 32.500 -0.691 0.000 0.724 429 K HN 0.077 nan 8.250 nan 0.000 0.440 430 Y N -0.113 120.151 120.300 -0.060 0.000 2.449 430 Y HA 0.312 4.828 4.550 -0.057 0.000 0.254 430 Y C 0.744 176.591 175.900 -0.089 0.000 1.140 430 Y CA 0.238 58.294 58.100 -0.073 0.000 1.272 430 Y CB 0.883 39.282 38.460 -0.101 0.000 1.114 430 Y HN 0.292 nan 8.280 nan 0.000 0.525 431 G N -0.452 108.366 108.800 0.031 0.000 2.690 431 G HA2 0.398 4.324 3.960 -0.057 0.000 0.686 431 G HA3 0.398 4.324 3.960 -0.057 0.000 0.686 431 G C -0.187 174.706 174.900 -0.012 0.000 1.277 431 G CA -0.360 44.729 45.100 -0.019 0.000 0.799 431 G HN 1.031 nan 8.290 nan 0.000 0.613 432 G N -1.317 107.453 108.800 -0.050 0.000 2.340 432 G HA2 0.641 4.567 3.960 -0.057 0.000 0.527 432 G HA3 0.641 4.567 3.960 -0.057 0.000 0.527 432 G C -0.177 174.694 174.900 -0.049 0.000 1.381 432 G CA 0.525 45.585 45.100 -0.067 0.000 1.001 432 G HN 2.787 nan 8.290 nan 0.000 0.626 433 T N -2.157 112.349 114.554 -0.081 0.000 2.950 433 T HA 0.816 5.132 4.350 -0.057 0.000 0.288 433 T C -0.633 174.144 174.700 0.129 0.000 1.035 433 T CA -0.738 61.329 62.100 -0.055 0.000 1.028 433 T CB 2.190 70.879 68.868 -0.298 0.000 1.109 433 T HN 1.721 nan 8.240 nan 0.000 0.514 434 L N 0.716 122.066 121.223 0.210 0.000 2.386 434 L HA 0.675 4.981 4.340 -0.057 0.000 0.271 434 L C -1.262 175.633 176.870 0.041 0.000 0.993 434 L CA -1.094 53.858 54.840 0.186 0.000 0.819 434 L CB 1.557 43.775 42.059 0.265 0.000 1.294 434 L HN 0.783 nan 8.230 nan 0.000 0.414 435 I N 5.265 125.814 120.570 -0.035 0.000 2.325 435 I HA 0.326 4.462 4.170 -0.057 0.000 0.291 435 I C -0.689 175.347 176.117 -0.135 0.000 1.019 435 I CA -0.659 60.575 61.300 -0.111 0.000 1.302 435 I CB 1.481 39.409 38.000 -0.121 0.000 1.401 435 I HN 0.281 nan 8.210 nan 0.000 0.485 436 V N 7.698 127.490 119.914 -0.203 0.000 2.347 436 V HA 0.218 4.304 4.120 -0.057 0.000 0.280 436 V C -0.074 176.012 176.094 -0.014 0.000 1.021 436 V CA -0.659 61.549 62.300 -0.154 0.000 0.847 436 V CB 1.517 33.156 31.823 -0.306 0.000 0.990 436 V HN 0.400 nan 8.190 nan 0.000 0.444 437 L N 6.763 127.974 121.223 -0.020 0.000 2.281 437 L HA 0.401 4.707 4.340 -0.057 0.000 0.285 437 L C 0.148 177.016 176.870 -0.003 0.000 1.074 437 L CA 0.208 55.048 54.840 -0.000 0.000 0.817 437 L CB 0.755 42.782 42.059 -0.053 0.000 1.168 437 L HN 0.548 nan 8.230 nan 0.000 0.434 438 L N 7.398 128.661 121.223 0.067 0.000 2.400 438 L HA 0.263 4.569 4.340 -0.057 0.000 0.262 438 L C 0.089 176.859 176.870 -0.167 0.000 1.309 438 L CA 0.467 55.328 54.840 0.035 0.000 1.186 438 L CB -0.701 41.482 42.059 0.206 0.000 1.375 438 L HN 0.709 nan 8.230 nan 0.000 0.433 439 M N 0.900 120.196 119.600 -0.506 0.000 2.414 439 M HA 0.606 5.052 4.480 -0.057 0.000 0.287 439 M C -0.873 175.015 176.300 -0.687 0.000 1.181 439 M CA -0.383 54.593 55.300 -0.540 0.000 0.933 439 M CB 2.280 34.776 32.600 -0.174 0.000 1.732 439 M HN 0.303 nan 8.290 nan 0.000 0.486 447 F N 3.034 122.968 119.950 -0.027 0.000 2.074 447 F HA 0.201 4.692 4.527 -0.060 0.000 0.293 447 F C 1.847 177.594 175.800 -0.088 0.000 1.116 447 F CA 2.355 60.327 58.000 -0.046 0.000 1.212 447 F CB -0.796 38.167 39.000 -0.061 0.000 0.998 447 F HN 0.750 nan 8.300 nan 0.000 0.471 448 E N 0.723 120.621 120.200 -0.503 0.000 2.171 448 E HA -0.207 4.109 4.350 -0.057 0.000 0.197 448 E C 2.093 178.458 176.600 -0.392 0.000 0.997 448 E CA 1.807 57.833 56.400 -0.624 0.000 0.810 448 E CB -0.365 29.120 29.700 -0.358 0.000 0.738 448 E HN 0.615 nan 8.360 nan 0.000 0.467 449 E N 0.110 120.168 120.200 -0.237 0.000 2.047 449 E HA -0.125 4.191 4.350 -0.057 0.000 0.191 449 E C 2.160 178.651 176.600 -0.182 0.000 0.987 449 E CA 0.786 57.054 56.400 -0.219 0.000 0.799 449 E CB -0.118 29.498 29.700 -0.140 0.000 0.752 449 E HN 0.172 nan 8.360 nan 0.000 0.449 450 R N 1.004 121.484 120.500 -0.032 0.000 2.120 450 R HA -0.127 4.179 4.340 -0.057 0.000 0.234 450 R C 2.389 178.741 176.300 0.086 0.000 1.123 450 R CA 1.090 57.270 56.100 0.134 0.000 0.975 450 R CB -0.183 30.222 30.300 0.175 0.000 0.866 450 R HN 0.050 nan 8.270 nan 0.000 0.446 451 K N 1.448 121.759 120.400 -0.148 0.000 2.057 451 K HA -0.182 4.104 4.320 -0.057 0.000 0.207 451 K C 1.646 178.236 176.600 -0.015 0.000 1.049 451 K CA 1.544 57.727 56.287 -0.173 0.000 0.931 451 K CB 0.099 32.177 32.500 -0.704 0.000 0.714 451 K HN 0.197 nan 8.250 nan 0.000 0.440 452 E N -0.494 119.629 120.200 -0.129 0.000 2.110 452 E HA -0.201 4.115 4.350 -0.057 0.000 0.193 452 E C 1.945 178.551 176.600 0.010 0.000 0.988 452 E CA 1.348 57.683 56.400 -0.108 0.000 0.804 452 E CB -0.167 29.402 29.700 -0.218 0.000 0.745 452 E HN 0.464 nan 8.360 nan 0.000 0.458 453 Y N -0.474 119.836 120.300 0.017 0.000 2.224 453 Y HA -0.258 4.258 4.550 -0.056 0.000 0.289 453 Y C 2.243 178.191 175.900 0.081 0.000 1.146 453 Y CA 0.454 58.583 58.100 0.049 0.000 1.182 453 Y CB -0.057 38.444 38.460 0.067 0.000 0.983 453 Y HN 0.095 nan 8.280 nan 0.000 0.524 454 F N 1.498 121.500 119.950 0.087 0.000 2.051 454 F HA -0.224 4.268 4.527 -0.058 0.000 0.296 454 F C 2.078 177.820 175.800 -0.097 0.000 1.122 454 F CA 1.964 59.898 58.000 -0.109 0.000 1.201 454 F CB -0.571 38.341 39.000 -0.148 0.000 0.978 454 F HN -0.100 nan 8.300 nan 0.000 0.472 455 E N 0.335 120.410 120.200 -0.209 0.000 2.204 455 E HA -0.200 4.116 4.350 -0.057 0.000 0.195 455 E C 2.179 178.675 176.600 -0.173 0.000 0.990 455 E CA 1.197 57.419 56.400 -0.297 0.000 0.821 455 E CB -0.260 29.390 29.700 -0.083 0.000 0.750 455 E HN 0.459 nan 8.360 nan 0.000 0.477 456 K N 0.033 120.402 120.400 -0.051 0.000 2.025 456 K HA -0.078 4.208 4.320 -0.057 0.000 0.207 456 K C 2.038 178.643 176.600 0.009 0.000 1.049 456 K CA 1.272 57.566 56.287 0.011 0.000 0.933 456 K CB -0.149 32.413 32.500 0.103 0.000 0.714 456 K HN 0.129 nan 8.250 nan 0.000 0.438 457 A N 1.200 124.040 122.820 0.033 0.000 1.969 457 A HA -0.111 4.175 4.320 -0.057 0.000 0.218 457 A C 2.008 179.609 177.584 0.028 0.000 1.169 457 A CA 1.063 53.149 52.037 0.081 0.000 0.635 457 A CB -0.479 18.662 19.000 0.236 0.000 0.810 457 A HN 0.386 nan 8.150 nan 0.000 0.445 458 L N -0.147 120.981 121.223 -0.158 0.000 2.156 458 L HA -0.061 4.245 4.340 -0.057 0.000 0.208 458 L C 2.235 179.057 176.870 -0.080 0.000 1.095 458 L CA 2.181 56.901 54.840 -0.201 0.000 0.770 458 L CB -0.469 41.250 42.059 -0.566 0.000 0.914 458 L HN 0.438 nan 8.230 nan 0.000 0.439 459 K N -0.276 120.077 120.400 -0.078 0.000 2.026 459 K HA -0.177 4.109 4.320 -0.057 0.000 0.208 459 K C 2.090 178.682 176.600 -0.013 0.000 1.048 459 K CA 1.996 58.259 56.287 -0.040 0.000 0.929 459 K CB -0.220 32.258 32.500 -0.036 0.000 0.713 459 K HN 0.375 nan 8.250 nan 0.000 0.439 460 I N 1.242 121.821 120.570 0.015 0.000 2.202 460 I HA -0.293 3.843 4.170 -0.057 0.000 0.242 460 I C 2.313 178.497 176.117 0.111 0.000 1.091 460 I CA 0.956 62.288 61.300 0.053 0.000 1.368 460 I CB -0.238 37.819 38.000 0.094 0.000 1.058 460 I HN 0.176 nan 8.210 nan 0.000 0.410 461 L N 0.493 121.791 121.223 0.125 0.000 2.043 461 L HA -0.248 4.058 4.340 -0.057 0.000 0.212 461 L C 2.513 179.489 176.870 0.177 0.000 1.075 461 L CA 1.662 56.617 54.840 0.190 0.000 0.752 461 L CB -0.611 41.564 42.059 0.193 0.000 0.891 461 L HN 0.313 nan 8.230 nan 0.000 0.432 462 E N -0.592 119.667 120.200 0.098 0.000 2.152 462 E HA -0.205 4.111 4.350 -0.057 0.000 0.192 462 E C 2.198 178.806 176.600 0.014 0.000 0.983 462 E CA 0.454 56.896 56.400 0.070 0.000 0.818 462 E CB -0.033 29.692 29.700 0.042 0.000 0.758 462 E HN 0.197 nan 8.360 nan 0.000 0.467 463 R N 0.304 120.767 120.500 -0.062 0.000 2.193 463 R HA -0.082 4.224 4.340 -0.057 0.000 0.229 463 R C 1.223 177.326 176.300 -0.328 0.000 1.110 463 R CA 1.160 57.130 56.100 -0.217 0.000 0.988 463 R CB -0.044 30.058 30.300 -0.330 0.000 0.871 463 R HN 0.292 nan 8.270 nan 0.000 0.458 464 H N -1.543 117.557 119.070 0.050 0.000 2.592 464 H HA 0.123 4.645 4.556 -0.057 0.000 0.279 464 H C -0.362 175.037 175.328 0.117 0.000 1.089 464 H CA 0.066 56.149 56.048 0.058 0.000 1.150 464 H CB 0.152 29.926 29.762 0.020 0.000 1.575 464 H HN 0.119 nan 8.280 nan 0.000 0.547 465 D N 0.209 120.718 120.400 0.181 0.000 2.740 465 D HA -0.265 4.341 4.640 -0.057 0.000 0.231 465 D C -0.131 176.311 176.300 0.236 0.000 1.194 465 D CA 0.318 54.413 54.000 0.160 0.000 0.673 465 D CB -1.542 39.319 40.800 0.103 0.000 0.995 465 D HN 0.404 nan 8.370 nan 0.000 0.411 466 F N -0.213 119.789 119.950 0.087 0.000 2.825 466 F HA 0.284 4.777 4.527 -0.058 0.000 0.322 466 F C 1.732 177.590 175.800 0.096 0.000 1.127 466 F CA 0.038 58.081 58.000 0.072 0.000 1.164 466 F CB 0.353 39.389 39.000 0.060 0.000 1.101 466 F HN 0.069 nan 8.300 nan 0.000 0.529 467 S N 0.456 116.276 115.700 0.200 0.000 2.402 467 S HA -0.214 4.222 4.470 -0.057 0.000 0.233 467 S C 1.389 176.123 174.600 0.224 0.000 1.030 467 S CA 1.847 60.197 58.200 0.249 0.000 1.003 467 S CB -0.326 63.030 63.200 0.260 0.000 0.813 467 S HN 0.642 nan 8.310 nan 0.000 0.477 468 D N 0.047 120.478 120.400 0.051 0.000 2.325 468 D HA 0.031 4.636 4.640 -0.057 0.000 0.225 468 D C 0.751 177.057 176.300 0.010 0.000 1.096 468 D CA -0.004 54.015 54.000 0.032 0.000 0.844 468 D CB -0.185 40.606 40.800 -0.015 0.000 0.925 468 D HN 0.236 nan 8.370 nan 0.000 0.513 469 R N 0.372 120.775 120.500 -0.162 0.000 2.700 469 R HA 0.292 4.598 4.340 -0.057 0.000 0.399 469 R C -0.374 175.967 176.300 0.069 0.000 1.115 469 R CA -0.285 55.664 56.100 -0.253 0.000 1.058 469 R CB 1.407 31.103 30.300 -1.007 0.000 1.389 469 R HN 0.148 nan 8.270 nan 0.000 0.582 470 V N -2.628 117.401 119.914 0.191 0.000 3.078 470 V HA 0.659 4.745 4.120 -0.057 0.000 0.311 470 V C -0.716 175.246 176.094 -0.219 0.000 1.138 470 V CA -1.191 61.127 62.300 0.030 0.000 1.007 470 V CB 2.590 34.315 31.823 -0.163 0.000 1.045 470 V HN 0.136 nan 8.190 nan 0.000 0.432 471 I N 2.391 122.767 120.570 -0.323 0.000 2.498 471 I HA 0.650 4.786 4.170 -0.057 0.000 0.290 471 I C -1.439 174.500 176.117 -0.297 0.000 1.032 471 I CA -0.744 60.346 61.300 -0.350 0.000 1.073 471 I CB 1.688 39.458 38.000 -0.383 0.000 1.251 471 I HN 0.709 nan 8.210 nan 0.000 0.426 472 F N 5.434 125.370 119.950 -0.024 0.000 2.394 472 F HA 0.333 4.824 4.527 -0.060 0.000 0.340 472 F C 0.279 176.083 175.800 0.007 0.000 1.105 472 F CA -0.207 57.798 58.000 0.009 0.000 1.124 472 F CB 0.871 39.888 39.000 0.028 0.000 1.145 472 F HN 0.378 nan 8.300 nan 0.000 0.505 473 D N 5.472 125.987 120.400 0.192 0.000 2.441 473 D HA 0.228 4.834 4.640 -0.057 0.000 0.231 473 D C -1.709 174.679 176.300 0.147 0.000 1.073 473 D CA -2.595 51.480 54.000 0.125 0.000 0.850 473 D CB 1.682 42.513 40.800 0.051 0.000 1.062 473 D HN 0.129 nan 8.370 nan 0.000 0.524 474 P HA -0.023 nan 4.420 nan 0.000 0.217 474 P C 0.521 177.895 177.300 0.123 0.000 1.148 474 P CA 1.032 64.221 63.100 0.147 0.000 0.828 474 P CB 0.204 31.995 31.700 0.153 0.000 0.783 475 G N -0.613 108.241 108.800 0.091 0.000 2.858 475 G HA2 -0.090 3.836 3.960 -0.057 0.000 0.272 475 G HA3 -0.090 3.836 3.960 -0.057 0.000 0.272 475 G C -0.487 174.428 174.900 0.026 0.000 1.003 475 G CA -0.637 44.493 45.100 0.050 0.000 1.241 475 G HN 0.202 nan 8.290 nan 0.000 0.569 476 V N 3.105 123.010 119.914 -0.015 0.000 2.508 476 V HA 0.461 4.546 4.120 -0.057 0.000 0.281 476 V C 1.167 177.195 176.094 -0.110 0.000 1.041 476 V CA 0.090 62.324 62.300 -0.111 0.000 1.016 476 V CB 1.048 32.735 31.823 -0.228 0.000 0.984 476 V HN 0.561 nan 8.190 nan 0.000 0.478 477 L N 6.604 127.760 121.223 -0.110 0.000 2.322 477 L HA 0.537 4.843 4.340 -0.057 0.000 0.269 477 L C -2.439 174.359 176.870 -0.120 0.000 1.012 477 L CA -2.222 52.565 54.840 -0.088 0.000 0.815 477 L CB 1.825 43.856 42.059 -0.047 0.000 1.295 477 L HN 0.378 nan 8.230 nan 0.000 0.438 478 P HA 0.007 nan 4.420 nan 0.000 0.267 478 P C 0.729 177.961 177.300 -0.113 0.000 1.205 478 P CA -0.095 62.934 63.100 -0.120 0.000 0.765 478 P CB 0.463 32.105 31.700 -0.097 0.000 0.828 479 L N 1.697 122.835 121.223 -0.142 0.000 2.313 479 L HA 0.154 4.460 4.340 -0.057 0.000 0.214 479 L C 1.730 178.534 176.870 -0.109 0.000 1.119 479 L CA 1.436 56.209 54.840 -0.112 0.000 0.809 479 L CB -1.093 40.894 42.059 -0.120 0.000 0.933 479 L HN 0.359 nan 8.230 nan 0.000 0.449 480 G N -0.096 108.621 108.800 -0.138 0.000 2.776 480 G HA2 0.284 4.210 3.960 -0.057 0.000 0.209 480 G HA3 0.284 4.210 3.960 -0.057 0.000 0.209 480 G C 0.759 175.615 174.900 -0.073 0.000 1.145 480 G CA 0.600 45.632 45.100 -0.113 0.000 0.791 480 G HN 0.639 nan 8.290 nan 0.000 0.530 481 A N -0.274 122.506 122.820 -0.066 0.000 3.596 481 A HA 0.631 4.917 4.320 -0.057 0.000 0.189 481 A C 1.534 179.097 177.584 -0.034 0.000 1.478 481 A CA 0.041 52.050 52.037 -0.045 0.000 1.680 481 A CB 0.149 19.122 19.000 -0.045 0.000 1.562 481 A HN -0.014 nan 8.150 nan 0.000 0.575 482 E N -0.672 119.512 120.200 -0.026 0.000 2.122 482 E HA 0.158 4.474 4.350 -0.057 0.000 0.190 482 E C 1.600 178.191 176.600 -0.015 0.000 0.977 482 E CA 1.170 57.561 56.400 -0.015 0.000 0.820 482 E CB -0.328 29.368 29.700 -0.007 0.000 0.770 482 E HN 0.954 nan 8.360 nan 0.000 0.462 483 G N 2.112 110.897 108.800 -0.025 0.000 3.581 483 G HA2 -0.452 3.474 3.960 -0.057 0.000 0.336 483 G HA3 -0.452 3.474 3.960 -0.057 0.000 0.336 483 G C 0.177 175.075 174.900 -0.003 0.000 1.259 483 G CA 0.933 46.015 45.100 -0.029 0.000 1.001 483 G HN 0.240 nan 8.290 nan 0.000 0.662 484 K N -0.542 119.866 120.400 0.014 0.000 3.239 484 K HA -0.170 4.115 4.320 -0.057 0.000 0.270 484 K C -1.574 175.063 176.600 0.061 0.000 1.049 484 K CA 0.632 56.942 56.287 0.038 0.000 0.769 484 K CB -0.915 31.609 32.500 0.039 0.000 1.305 484 K HN 0.456 nan 8.250 nan 0.000 0.469 485 P HA -0.220 nan 4.420 nan 0.000 0.216 485 P C 1.469 178.904 177.300 0.225 0.000 1.153 485 P CA 1.026 64.221 63.100 0.158 0.000 0.858 485 P CB 0.179 31.994 31.700 0.191 0.000 0.789 486 V N 0.461 120.460 119.914 0.141 0.000 2.370 486 V HA -0.279 3.807 4.120 -0.057 0.000 0.252 486 V C 2.108 178.232 176.094 0.049 0.000 1.068 486 V CA 2.084 64.433 62.300 0.081 0.000 1.061 486 V CB -0.883 30.964 31.823 0.040 0.000 0.656 486 V HN 0.088 nan 8.190 nan 0.000 0.455 487 E N -0.194 120.050 120.200 0.073 0.000 2.153 487 E HA -0.133 4.183 4.350 -0.057 0.000 0.194 487 E C 2.222 178.885 176.600 0.105 0.000 0.988 487 E CA 1.517 57.967 56.400 0.083 0.000 0.811 487 E CB -0.466 29.306 29.700 0.120 0.000 0.746 487 E HN 0.599 nan 8.360 nan 0.000 0.466 488 V N 1.442 121.446 119.914 0.150 0.000 2.453 488 V HA -0.189 3.897 4.120 -0.057 0.000 0.247 488 V C 2.463 178.647 176.094 0.150 0.000 1.048 488 V CA 1.061 63.478 62.300 0.196 0.000 1.049 488 V CB -0.462 31.535 31.823 0.291 0.000 0.672 488 V HN 0.182 nan 8.190 nan 0.000 0.457 489 L N -0.390 120.893 121.223 0.100 0.000 2.056 489 L HA -0.177 4.129 4.340 -0.057 0.000 0.207 489 L C 2.576 179.381 176.870 -0.108 0.000 1.078 489 L CA 1.668 56.483 54.840 -0.042 0.000 0.749 489 L CB -0.623 41.382 42.059 -0.090 0.000 0.901 489 L HN 0.284 nan 8.230 nan 0.000 0.433 490 K N -0.556 119.731 120.400 -0.188 0.000 2.097 490 K HA -0.118 4.168 4.320 -0.057 0.000 0.206 490 K C 2.055 178.390 176.600 -0.441 0.000 1.049 490 K CA 1.738 57.746 56.287 -0.464 0.000 0.933 490 K CB -0.309 31.704 32.500 -0.812 0.000 0.717 490 K HN 0.284 nan 8.250 nan 0.000 0.442 491 T N 1.871 116.356 114.554 -0.115 0.000 2.777 491 T HA -0.070 4.246 4.350 -0.057 0.000 0.266 491 T C 1.844 176.601 174.700 0.095 0.000 1.040 491 T CA 0.807 63.014 62.100 0.179 0.000 1.141 491 T CB -0.069 68.948 68.868 0.248 0.000 0.868 491 T HN 0.041 nan 8.240 nan 0.000 0.444 492 I N 1.565 122.157 120.570 0.036 0.000 2.163 492 I HA -0.170 3.966 4.170 -0.057 0.000 0.243 492 I C 2.604 178.712 176.117 -0.014 0.000 1.085 492 I CA 1.551 62.860 61.300 0.015 0.000 1.347 492 I CB -1.143 36.859 38.000 0.004 0.000 1.044 492 I HN 0.415 nan 8.210 nan 0.000 0.408 493 E N 0.435 120.615 120.200 -0.033 0.000 2.085 493 E HA -0.282 4.034 4.350 -0.057 0.000 0.194 493 E C 2.323 178.933 176.600 0.017 0.000 0.994 493 E CA 1.351 57.733 56.400 -0.030 0.000 0.801 493 E CB -0.242 29.418 29.700 -0.066 0.000 0.743 493 E HN 0.310 nan 8.360 nan 0.000 0.453 494 F N 1.415 121.308 119.950 -0.096 0.000 2.051 494 F HA -0.168 4.323 4.527 -0.059 0.000 0.296 494 F C 2.018 177.738 175.800 -0.134 0.000 1.122 494 F CA 1.710 59.685 58.000 -0.041 0.000 1.201 494 F CB -0.483 38.594 39.000 0.129 0.000 0.978 494 F HN 0.006 nan 8.300 nan 0.000 0.472 495 I N -0.611 119.700 120.570 -0.431 0.000 2.264 495 I HA -0.348 3.788 4.170 -0.057 0.000 0.248 495 I C 2.714 178.669 176.117 -0.270 0.000 1.111 495 I CA 1.620 62.511 61.300 -0.683 0.000 1.382 495 I CB -0.839 36.820 38.000 -0.569 0.000 1.060 495 I HN 0.232 nan 8.210 nan 0.000 0.418 496 S N 0.485 116.100 115.700 -0.143 0.000 2.382 496 S HA -0.181 4.255 4.470 -0.057 0.000 0.228 496 S C 2.253 176.811 174.600 -0.070 0.000 1.027 496 S CA 1.763 59.929 58.200 -0.056 0.000 0.991 496 S CB -0.289 62.894 63.200 -0.030 0.000 0.823 496 S HN 0.632 nan 8.310 nan 0.000 0.469 497 S N 0.617 116.251 115.700 -0.111 0.000 2.442 497 S HA 0.020 4.456 4.470 -0.057 0.000 0.236 497 S C 1.565 176.108 174.600 -0.094 0.000 1.007 497 S CA 0.626 58.775 58.200 -0.086 0.000 0.965 497 S CB -0.319 62.844 63.200 -0.063 0.000 0.773 497 S HN 0.345 nan 8.310 nan 0.000 0.504 498 K N 0.931 121.254 120.400 -0.129 0.000 2.459 498 K HA 0.239 4.525 4.320 -0.057 0.000 0.193 498 K C 1.411 178.002 176.600 -0.016 0.000 1.030 498 K CA 0.663 56.948 56.287 -0.002 0.000 1.026 498 K CB -0.549 32.031 32.500 0.133 0.000 0.809 498 K HN 0.640 nan 8.250 nan 0.000 0.504 499 G N 1.273 110.036 108.800 -0.062 0.000 2.130 499 G HA2 -0.233 3.693 3.960 -0.057 0.000 0.216 499 G HA3 -0.233 3.693 3.960 -0.057 0.000 0.216 499 G C -0.289 174.428 174.900 -0.305 0.000 0.999 499 G CA -0.410 44.581 45.100 -0.182 0.000 0.686 499 G HN 0.178 nan 8.290 nan 0.000 0.515 500 F N 0.858 120.803 119.950 -0.008 0.000 2.450 500 F HA 0.526 5.020 4.527 -0.056 0.000 0.332 500 F C 0.817 176.598 175.800 -0.031 0.000 1.093 500 F CA -1.162 56.859 58.000 0.034 0.000 1.003 500 F CB 1.050 40.195 39.000 0.242 0.000 1.151 500 F HN -0.092 nan 8.300 nan 0.000 0.474 501 N N 0.713 119.429 118.700 0.027 0.000 2.399 501 N HA 0.317 5.023 4.740 -0.057 0.000 0.250 501 N C -0.303 175.220 175.510 0.021 0.000 1.272 501 N CA 0.347 53.348 53.050 -0.080 0.000 0.928 501 N CB 1.129 39.372 38.487 -0.407 0.000 1.158 501 N HN 0.718 nan 8.380 nan 0.000 0.463 502 T N -3.182 111.392 114.554 0.034 0.000 2.883 502 T HA 0.626 4.942 4.350 -0.057 0.000 0.301 502 T C -0.266 174.478 174.700 0.074 0.000 1.158 502 T CA -0.797 61.350 62.100 0.078 0.000 1.007 502 T CB 2.201 71.127 68.868 0.096 0.000 1.186 502 T HN 0.388 nan 8.240 nan 0.000 0.499 503 T N -0.073 114.532 114.554 0.086 0.000 2.792 503 T HA 0.735 5.051 4.350 -0.057 0.000 0.303 503 T C -1.699 173.066 174.700 0.107 0.000 1.310 503 T CA -0.166 61.985 62.100 0.085 0.000 1.007 503 T CB 1.490 70.389 68.868 0.051 0.000 1.335 503 T HN 1.675 nan 8.240 nan 0.000 0.504 504 V N -0.344 119.639 119.914 0.115 0.000 3.178 504 V HA 0.851 4.937 4.120 -0.057 0.000 0.302 504 V C 1.011 177.149 176.094 0.074 0.000 1.262 504 V CA -0.090 62.279 62.300 0.115 0.000 1.030 504 V CB 1.275 33.223 31.823 0.209 0.000 1.074 504 V HN 0.987 nan 8.190 nan 0.000 0.438 505 G N -0.167 108.651 108.800 0.030 0.000 2.484 505 G HA2 0.130 4.056 3.960 -0.057 0.000 0.218 505 G HA3 0.130 4.056 3.960 -0.057 0.000 0.218 505 G C 0.924 175.830 174.900 0.010 0.000 1.130 505 G CA 1.128 46.229 45.100 0.001 0.000 0.784 505 G HN 1.479 nan 8.290 nan 0.000 0.543 506 L N -0.073 121.160 121.223 0.016 0.000 3.572 506 L HA -0.363 3.943 4.340 -0.057 0.000 0.053 506 L C 2.234 179.082 176.870 -0.037 0.000 4.349 506 L CA 2.842 57.696 54.840 0.023 0.000 0.629 506 L CB -1.696 40.429 42.059 0.111 0.000 3.504 506 L HN 0.183 nan 8.230 nan 0.000 0.812 507 S N -0.731 114.961 115.700 -0.014 0.000 2.423 507 S HA -0.230 4.206 4.470 -0.057 0.000 0.238 507 S C 1.352 175.913 174.600 -0.064 0.000 1.028 507 S CA 1.577 59.759 58.200 -0.030 0.000 1.000 507 S CB -0.669 62.517 63.200 -0.022 0.000 0.797 507 S HN 0.681 nan 8.310 nan 0.000 0.487 508 N N 1.002 119.654 118.700 -0.079 0.000 2.443 508 N HA -0.046 4.660 4.740 -0.057 0.000 0.184 508 N C 1.457 176.887 175.510 -0.133 0.000 1.037 508 N CA 0.404 53.397 53.050 -0.096 0.000 0.896 508 N CB -0.278 38.155 38.487 -0.090 0.000 0.959 508 N HN 0.343 nan 8.380 nan 0.000 0.442 509 L N -0.054 121.064 121.223 -0.176 0.000 2.005 509 L HA 0.013 4.319 4.340 -0.057 0.000 0.207 509 L C 1.065 177.822 176.870 -0.190 0.000 1.072 509 L CA 1.118 55.818 54.840 -0.234 0.000 0.744 509 L CB -0.910 40.943 42.059 -0.345 0.000 0.895 509 L HN 0.216 nan 8.230 nan 0.000 0.433 515 D N 1.972 122.516 120.400 0.240 0.000 2.751 515 D HA -0.198 4.408 4.640 -0.057 0.000 0.233 515 D C 1.531 178.058 176.300 0.377 0.000 1.149 515 D CA 1.361 55.579 54.000 0.365 0.000 0.682 515 D CB -0.198 40.867 40.800 0.442 0.000 1.068 515 D HN 0.727 nan 8.370 nan 0.000 0.429 516 R N -0.271 120.363 120.500 0.224 0.000 2.120 516 R HA -0.118 4.188 4.340 -0.057 0.000 0.234 516 R C 2.003 178.360 176.300 0.095 0.000 1.123 516 R CA 1.651 57.869 56.100 0.196 0.000 0.975 516 R CB -0.511 29.824 30.300 0.059 0.000 0.866 516 R HN 0.134 nan 8.270 nan 0.000 0.446 517 S N 0.666 116.304 115.700 -0.104 0.000 2.370 517 S HA -0.176 4.260 4.470 -0.057 0.000 0.226 517 S C 1.743 176.171 174.600 -0.287 0.000 1.033 517 S CA 1.105 59.142 58.200 -0.272 0.000 1.011 517 S CB -0.346 62.546 63.200 -0.513 0.000 0.852 517 S HN 0.597 nan 8.310 nan 0.000 0.457 518 Y N -0.562 119.754 120.300 0.026 0.000 2.314 518 Y HA -0.009 4.508 4.550 -0.056 0.000 0.293 518 Y C 2.145 177.996 175.900 -0.082 0.000 1.129 518 Y CA 1.258 59.319 58.100 -0.066 0.000 1.201 518 Y CB -0.543 37.821 38.460 -0.160 0.000 0.999 518 Y HN 0.315 nan 8.280 nan 0.000 0.541 519 Y N 0.256 120.637 120.300 0.135 0.000 2.220 519 Y HA -0.206 4.316 4.550 -0.046 0.000 0.291 519 Y C 2.111 178.075 175.900 0.106 0.000 1.129 519 Y CA 1.137 59.302 58.100 0.108 0.000 1.161 519 Y CB -0.404 38.095 38.460 0.066 0.000 0.997 519 Y HN 0.117 nan 8.280 nan 0.000 0.522 520 N N -0.732 118.099 118.700 0.218 0.000 2.166 520 N HA -0.137 4.569 4.740 -0.057 0.000 0.186 520 N C 1.750 177.353 175.510 0.155 0.000 1.019 520 N CA 1.854 55.003 53.050 0.164 0.000 0.856 520 N CB -0.847 37.691 38.487 0.085 0.000 0.993 520 N HN 0.291 nan 8.380 nan 0.000 0.426 521 T N 0.978 115.586 114.554 0.091 0.000 2.737 521 T HA -0.013 4.303 4.350 -0.057 0.000 0.265 521 T C 2.021 176.759 174.700 0.062 0.000 1.038 521 T CA 1.355 63.487 62.100 0.054 0.000 1.144 521 T CB -0.394 68.492 68.868 0.030 0.000 0.866 521 T HN 0.331 nan 8.240 nan 0.000 0.434 522 A N 1.047 123.919 122.820 0.087 0.000 1.883 522 A HA -0.080 4.206 4.320 -0.057 0.000 0.217 522 A C 2.040 179.675 177.584 0.086 0.000 1.186 522 A CA 1.534 53.612 52.037 0.068 0.000 0.624 522 A CB -1.040 18.002 19.000 0.070 0.000 0.822 522 A HN 0.469 nan 8.150 nan 0.000 0.444 523 F N -0.130 119.844 119.950 0.041 0.000 2.113 523 F HA -0.113 4.390 4.527 -0.040 0.000 0.297 523 F C 1.905 177.714 175.800 0.015 0.000 1.103 523 F CA 1.632 59.655 58.000 0.038 0.000 1.248 523 F CB -0.284 38.753 39.000 0.061 0.000 0.999 523 F HN 0.211 nan 8.300 nan 0.000 0.475 524 L N -0.049 121.229 121.223 0.091 0.000 2.012 524 L HA -0.179 4.127 4.340 -0.057 0.000 0.210 524 L C 2.273 179.044 176.870 -0.165 0.000 1.073 524 L CA 1.726 56.553 54.840 -0.022 0.000 0.748 524 L CB -1.066 41.002 42.059 0.014 0.000 0.891 524 L HN 0.061 nan 8.230 nan 0.000 0.431 525 V N -0.364 119.470 119.914 -0.134 0.000 2.287 525 V HA -0.332 3.754 4.120 -0.057 0.000 0.248 525 V C 2.594 178.582 176.094 -0.176 0.000 1.053 525 V CA 2.124 64.335 62.300 -0.149 0.000 1.027 525 V CB -0.637 31.128 31.823 -0.096 0.000 0.646 525 V HN 0.445 nan 8.190 nan 0.000 0.447 526 L N 0.318 121.417 121.223 -0.206 0.000 2.017 526 L HA -0.112 4.194 4.340 -0.057 0.000 0.208 526 L C 2.705 179.397 176.870 -0.296 0.000 1.073 526 L CA 1.894 56.590 54.840 -0.240 0.000 0.745 526 L CB -1.273 40.623 42.059 -0.271 0.000 0.894 526 L HN 0.475 nan 8.230 nan 0.000 0.432 527 G N 0.328 108.866 108.800 -0.437 0.000 2.446 527 G HA2 -0.247 3.679 3.960 -0.057 0.000 0.217 527 G HA3 -0.247 3.679 3.960 -0.057 0.000 0.217 527 G C 1.577 176.382 174.900 -0.159 0.000 1.168 527 G CA 0.872 45.765 45.100 -0.345 0.000 0.771 527 G HN 0.302 nan 8.290 nan 0.000 0.551 528 I N 1.826 122.301 120.570 -0.158 0.000 2.286 528 I HA -0.212 3.924 4.170 -0.057 0.000 0.248 528 I C 3.107 179.169 176.117 -0.091 0.000 1.115 528 I CA 1.524 62.753 61.300 -0.119 0.000 1.392 528 I CB -0.253 37.599 38.000 -0.246 0.000 1.065 528 I HN 0.358 nan 8.210 nan 0.000 0.418 529 S N 0.458 116.090 115.700 -0.113 0.000 2.469 529 S HA -0.099 4.337 4.470 -0.057 0.000 0.238 529 S C 1.741 176.298 174.600 -0.073 0.000 0.998 529 S CA 0.727 58.875 58.200 -0.087 0.000 0.957 529 S CB -0.131 63.013 63.200 -0.093 0.000 0.764 529 S HN 0.303 nan 8.310 nan 0.000 0.514 530 K N 0.579 120.929 120.400 -0.083 0.000 2.374 530 K HA 0.321 4.606 4.320 -0.057 0.000 0.196 530 K C 1.369 177.946 176.600 -0.038 0.000 1.023 530 K CA 0.653 56.898 56.287 -0.069 0.000 1.103 530 K CB 0.177 32.620 32.500 -0.095 0.000 0.848 530 K HN 0.588 nan 8.250 nan 0.000 0.528 531 G N 1.228 110.017 108.800 -0.018 0.000 2.192 531 G HA2 -0.207 3.719 3.960 -0.057 0.000 0.193 531 G HA3 -0.207 3.719 3.960 -0.057 0.000 0.193 531 G C -0.212 174.722 174.900 0.056 0.000 0.999 531 G CA -0.260 44.848 45.100 0.015 0.000 0.659 531 G HN 0.199 nan 8.290 nan 0.000 0.503 532 L N 2.315 123.580 121.223 0.071 0.000 2.628 532 L HA 0.469 4.775 4.340 -0.057 0.000 0.274 532 L C 1.511 178.526 176.870 0.243 0.000 1.209 532 L CA 1.538 56.467 54.840 0.148 0.000 0.930 532 L CB 0.645 42.807 42.059 0.171 0.000 1.183 532 L HN 0.120 nan 8.230 nan 0.000 0.492 533 S N 1.656 117.448 115.700 0.153 0.000 2.436 533 S HA 0.074 4.510 4.470 -0.057 0.000 0.228 533 S C 0.512 174.987 174.600 -0.209 0.000 1.014 533 S CA 0.634 58.883 58.200 0.082 0.000 0.950 533 S CB -0.222 63.039 63.200 0.102 0.000 0.784 533 S HN 0.918 nan 8.310 nan 0.000 0.504 534 S N -0.658 114.888 115.700 -0.258 0.000 2.655 534 S HA 0.786 5.222 4.470 -0.057 0.000 0.266 534 S C -1.708 172.760 174.600 -0.220 0.000 1.149 534 S CA -0.483 57.233 58.200 -0.807 0.000 0.818 534 S CB 1.311 64.275 63.200 -0.393 0.000 1.130 534 S HN 0.595 nan 8.310 nan 0.000 0.476 535 A N 0.428 123.146 122.820 -0.170 0.000 2.540 535 A HA 0.689 4.974 4.320 -0.057 0.000 0.297 535 A C -1.228 176.393 177.584 0.062 0.000 1.056 535 A CA -0.698 51.406 52.037 0.111 0.000 0.700 535 A CB 0.823 20.034 19.000 0.352 0.000 1.280 535 A HN 0.881 nan 8.150 nan 0.000 0.398 536 I N 3.734 124.337 120.570 0.055 0.000 2.379 536 I HA 0.433 4.569 4.170 -0.057 0.000 0.290 536 I C 0.441 176.587 176.117 0.048 0.000 1.063 536 I CA 0.376 61.694 61.300 0.029 0.000 1.351 536 I CB 0.355 38.358 38.000 0.004 0.000 1.410 536 I HN 0.844 nan 8.210 nan 0.000 0.505 537 M N 4.427 124.056 119.600 0.048 0.000 3.213 537 M HA 0.494 4.940 4.480 -0.057 0.000 0.278 537 M C -1.326 174.995 176.300 0.035 0.000 1.332 537 M CA -1.031 54.302 55.300 0.054 0.000 0.810 537 M CB 1.764 34.423 32.600 0.098 0.000 1.676 537 M HN 0.183 nan 8.290 nan 0.000 0.463 538 N N 2.444 121.162 118.700 0.029 0.000 2.462 538 N HA 0.402 5.108 4.740 -0.057 0.000 0.242 538 N C -2.149 173.374 175.510 0.022 0.000 1.010 538 N CA -2.023 51.037 53.050 0.016 0.000 0.939 538 N CB 1.020 39.509 38.487 0.004 0.000 1.127 538 N HN 0.447 nan 8.380 nan 0.000 0.509 539 P HA -0.028 nan 4.420 nan 0.000 0.237 539 P C 0.829 178.139 177.300 0.017 0.000 1.178 539 P CA 0.293 63.409 63.100 0.027 0.000 0.766 539 P CB 0.576 32.293 31.700 0.029 0.000 0.876 540 L N -0.119 121.110 121.223 0.010 0.000 2.509 540 L HA 0.143 4.449 4.340 -0.057 0.000 0.222 540 L C 1.048 177.916 176.870 -0.003 0.000 1.123 540 L CA 0.813 55.656 54.840 0.006 0.000 0.856 540 L CB -1.032 41.031 42.059 0.005 0.000 0.985 540 L HN -0.084 nan 8.230 nan 0.000 0.456 541 D N 0.478 120.873 120.400 -0.008 0.000 2.383 541 D HA -0.074 4.532 4.640 -0.057 0.000 0.245 541 D C 1.212 177.499 176.300 -0.021 0.000 1.263 541 D CA 0.222 54.207 54.000 -0.026 0.000 0.936 541 D CB 0.782 41.560 40.800 -0.036 0.000 1.053 541 D HN 0.294 nan 8.370 nan 0.000 0.507 542 E N 1.828 122.017 120.200 -0.018 0.000 2.118 542 E HA -0.171 4.145 4.350 -0.057 0.000 0.195 542 E C 1.123 177.716 176.600 -0.013 0.000 0.992 542 E CA 1.144 57.539 56.400 -0.009 0.000 0.804 542 E CB 0.447 30.146 29.700 -0.003 0.000 0.741 542 E HN 0.449 nan 8.360 nan 0.000 0.458 543 T N 1.256 115.792 114.554 -0.030 0.000 2.708 543 T HA -0.167 4.149 4.350 -0.057 0.000 0.266 543 T C 1.761 176.445 174.700 -0.027 0.000 1.037 543 T CA 1.114 63.198 62.100 -0.026 0.000 1.146 543 T CB -0.246 68.582 68.868 -0.067 0.000 0.865 543 T HN 0.124 nan 8.240 nan 0.000 0.435 544 L N 0.787 121.985 121.223 -0.042 0.000 2.017 544 L HA -0.003 4.303 4.340 -0.057 0.000 0.208 544 L C 2.197 179.059 176.870 -0.013 0.000 1.073 544 L CA 1.732 56.557 54.840 -0.025 0.000 0.745 544 L CB -0.606 41.443 42.059 -0.018 0.000 0.894 544 L HN 0.140 nan 8.230 nan 0.000 0.432 545 M N -0.667 118.931 119.600 -0.004 0.000 2.132 545 M HA -0.179 4.267 4.480 -0.057 0.000 0.263 545 M C 2.243 178.541 176.300 -0.004 0.000 1.065 545 M CA 1.604 56.907 55.300 0.005 0.000 1.122 545 M CB -0.980 31.629 32.600 0.015 0.000 1.365 545 M HN 0.274 nan 8.290 nan 0.000 0.411 546 K N -0.604 119.792 120.400 -0.005 0.000 2.062 546 K HA -0.060 4.226 4.320 -0.057 0.000 0.205 546 K C 1.977 178.567 176.600 -0.016 0.000 1.051 546 K CA 1.576 57.859 56.287 -0.006 0.000 0.941 546 K CB -0.200 32.300 32.500 -0.001 0.000 0.719 546 K HN 0.300 nan 8.250 nan 0.000 0.440 547 T N 2.061 116.604 114.554 -0.018 0.000 2.821 547 T HA -0.118 4.197 4.350 -0.057 0.000 0.267 547 T C 1.707 176.373 174.700 -0.056 0.000 1.046 547 T CA 0.875 62.958 62.100 -0.027 0.000 1.139 547 T CB -0.155 68.703 68.868 -0.017 0.000 0.871 547 T HN 0.095 nan 8.240 nan 0.000 0.454 548 L N 2.187 123.370 121.223 -0.067 0.000 2.017 548 L HA -0.033 4.273 4.340 -0.057 0.000 0.208 548 L C 2.029 178.839 176.870 -0.100 0.000 1.073 548 L CA 1.859 56.627 54.840 -0.121 0.000 0.745 548 L CB -1.052 40.940 42.059 -0.111 0.000 0.894 548 L HN 0.124 nan 8.230 nan 0.000 0.432 549 N N -0.126 118.545 118.700 -0.049 0.000 2.084 549 N HA -0.179 4.527 4.740 -0.057 0.000 0.190 549 N C 1.845 177.333 175.510 -0.036 0.000 1.030 549 N CA 1.850 54.882 53.050 -0.029 0.000 0.849 549 N CB -0.380 38.100 38.487 -0.010 0.000 1.012 549 N HN 0.510 nan 8.380 nan 0.000 0.423 550 A N -0.780 122.019 122.820 -0.035 0.000 1.940 550 A HA -0.150 4.136 4.320 -0.057 0.000 0.219 550 A C 2.277 179.834 177.584 -0.045 0.000 1.176 550 A CA 2.181 54.198 52.037 -0.033 0.000 0.631 550 A CB -1.252 17.732 19.000 -0.027 0.000 0.814 550 A HN 0.457 nan 8.150 nan 0.000 0.446 551 T N 0.433 114.946 114.554 -0.068 0.000 2.746 551 T HA -0.075 4.241 4.350 -0.057 0.000 0.267 551 T C 1.778 176.430 174.700 -0.079 0.000 1.039 551 T CA 1.480 63.529 62.100 -0.086 0.000 1.142 551 T CB -0.355 68.434 68.868 -0.133 0.000 0.866 551 T HN 0.399 nan 8.240 nan 0.000 0.444 552 L N 0.637 121.814 121.223 -0.077 0.000 2.093 552 L HA -0.050 4.256 4.340 -0.057 0.000 0.208 552 L C 2.647 179.502 176.870 -0.025 0.000 1.085 552 L CA 0.725 55.537 54.840 -0.047 0.000 0.755 552 L CB -0.682 41.361 42.059 -0.026 0.000 0.904 552 L HN 0.143 nan 8.230 nan 0.000 0.435 553 V N -0.144 119.756 119.914 -0.024 0.000 2.307 553 V HA -0.277 3.809 4.120 -0.057 0.000 0.245 553 V C 2.472 178.555 176.094 -0.019 0.000 1.045 553 V CA 1.381 63.671 62.300 -0.017 0.000 1.024 553 V CB -0.347 31.466 31.823 -0.016 0.000 0.651 553 V HN 0.250 nan 8.190 nan 0.000 0.449 554 I N -0.124 120.430 120.570 -0.026 0.000 2.118 554 I HA -0.199 3.937 4.170 -0.057 0.000 0.241 554 I C 1.946 178.049 176.117 -0.024 0.000 1.070 554 I CA 1.747 63.032 61.300 -0.026 0.000 1.327 554 I CB -0.963 37.017 38.000 -0.033 0.000 1.034 554 I HN 0.286 nan 8.210 nan 0.000 0.405 555 L N 1.369 122.574 121.223 -0.029 0.000 2.693 555 L HA -0.008 4.298 4.340 -0.057 0.000 0.242 555 L C 0.872 177.734 176.870 -0.013 0.000 1.157 555 L CA 0.215 55.040 54.840 -0.024 0.000 0.929 555 L CB -1.853 40.187 42.059 -0.032 0.000 1.103 555 L HN 0.429 nan 8.230 nan 0.000 0.430 556 E N -0.795 119.398 120.200 -0.011 0.000 2.165 556 E HA -0.328 3.988 4.350 -0.057 0.000 0.203 556 E C 0.284 176.886 176.600 0.003 0.000 1.335 556 E CA 0.626 57.023 56.400 -0.004 0.000 0.708 556 E CB -1.830 27.867 29.700 -0.004 0.000 1.105 556 E HN 0.508 nan 8.360 nan 0.000 0.346 557 K N 0.523 120.928 120.400 0.007 0.000 2.414 557 K HA 0.223 4.509 4.320 -0.057 0.000 0.204 557 K C 0.253 176.868 176.600 0.025 0.000 1.026 557 K CA 0.069 56.370 56.287 0.023 0.000 1.108 557 K CB 0.745 33.266 32.500 0.035 0.000 0.855 557 K HN 0.348 nan 8.250 nan 0.000 0.517 558 K N 0.000 120.406 120.400 0.011 0.000 2.780 558 K HA 0.000 4.286 4.320 -0.057 0.000 0.191 558 K CA 0.000 56.290 56.287 0.006 0.000 0.838 558 K CB 0.000 32.506 32.500 0.010 0.000 1.064 558 K HN 0.000 nan 8.250 nan 0.000 0.543