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 2xcp_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMIVLFVDFD YFYAQVEEVL NPSLKGKPVV VCVFSGRFED SGAVATANYE DATA SEQUENCE ARKFGVKAGI PIVEAKKILP NAVYLPMRKE VYQQVSSRIM NLLREYSEKI DATA SEQUENCE EIASIDEAYL DISDKVRDYR EAYNLGLEIK NKILEKEKIT VTVGISKNKV DATA SEQUENCE FAKIAADMAK PNGIKVIDDE EVKRLIRELD IADVPGIGNI TAEKLKKLGI DATA SEQUENCE NKLVDTLSIE FDKLKGMIGE AKAKYLISLA RDEYNEPIRT RVRKSIGRIV DATA SEQUENCE TMKRNSRNLE EIKPYLFRAI EESYYKLDKR IPKAIHVVAV TEDLDIVSRG DATA SEQUENCE RTFPHGISKE TAYSESVKLL QKILEEDERK IRRIGVRFSK FIE 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.325 175.328 -0.005 0.000 0.993 0 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 0 H CB 0.000 29.773 29.762 0.019 0.000 1.292 1 M N 1.472 121.154 119.600 0.136 0.000 2.724 1 M HA 0.667 5.134 4.480 -0.021 0.000 0.310 1 M C -1.205 175.259 176.300 0.273 0.000 1.217 1 M CA -0.926 54.453 55.300 0.131 0.000 0.894 1 M CB 2.804 35.399 32.600 -0.008 0.000 1.719 1 M HN 0.313 nan 8.290 nan 0.000 0.479 2 I N 1.804 122.473 120.570 0.164 0.000 2.466 2 I HA 0.548 4.706 4.170 -0.021 0.000 0.289 2 I C -1.115 175.131 176.117 0.214 0.000 1.026 2 I CA -1.121 60.301 61.300 0.203 0.000 1.078 2 I CB 2.230 40.293 38.000 0.105 0.000 1.249 2 I HN 0.479 nan 8.210 nan 0.000 0.429 3 V N 6.773 126.849 119.914 0.270 0.000 2.459 3 V HA 0.438 4.546 4.120 -0.021 0.000 0.295 3 V C -0.351 175.909 176.094 0.277 0.000 1.029 3 V CA -0.664 61.797 62.300 0.268 0.000 0.874 3 V CB 2.319 34.326 31.823 0.307 0.000 0.985 3 V HN 0.517 nan 8.190 nan 0.000 0.438 4 L N 5.314 126.683 121.223 0.243 0.000 2.298 4 L HA 0.641 4.969 4.340 -0.021 0.000 0.284 4 L C -1.222 175.773 176.870 0.207 0.000 1.013 4 L CA -0.417 54.540 54.840 0.195 0.000 0.824 4 L CB 1.100 43.228 42.059 0.115 0.000 1.221 4 L HN 0.639 nan 8.230 nan 0.000 0.418 5 F N 5.737 125.696 119.950 0.015 0.000 2.443 5 F HA 0.683 5.196 4.527 -0.023 0.000 0.335 5 F C -1.018 174.697 175.800 -0.143 0.000 1.104 5 F CA -0.564 57.347 58.000 -0.148 0.000 1.013 5 F CB 1.642 40.513 39.000 -0.216 0.000 1.136 5 F HN 0.117 nan 8.300 nan 0.000 0.470 6 V N 5.444 124.711 119.914 -1.078 0.000 2.540 6 V HA 0.382 4.490 4.120 -0.021 0.000 0.302 6 V C -1.260 174.123 176.094 -1.184 0.000 1.035 6 V CA -0.719 61.107 62.300 -0.790 0.000 0.873 6 V CB 1.769 33.391 31.823 -0.335 0.000 0.992 6 V HN 0.737 nan 8.190 nan 0.000 0.428 7 D N 3.789 123.751 120.400 -0.729 0.000 2.855 7 D HA 0.354 4.981 4.640 -0.021 0.000 0.241 7 D C -1.040 175.168 176.300 -0.154 0.000 1.277 7 D CA -0.362 53.286 54.000 -0.586 0.000 0.918 7 D CB 1.533 42.122 40.800 -0.352 0.000 1.462 7 D HN 0.141 nan 8.370 nan 0.000 0.559 8 F N 1.517 121.297 119.950 -0.284 0.000 2.471 8 F HA 0.219 4.729 4.527 -0.029 0.000 0.353 8 F C 1.202 176.962 175.800 -0.067 0.000 1.113 8 F CA -0.695 57.181 58.000 -0.207 0.000 1.262 8 F CB 0.112 38.906 39.000 -0.344 0.000 1.146 8 F HN 0.118 nan 8.300 nan 0.000 0.578 9 D N 1.925 122.416 120.400 0.152 0.000 2.350 9 D HA 0.042 4.669 4.640 -0.021 0.000 0.249 9 D C 0.386 176.710 176.300 0.039 0.000 1.119 9 D CA -0.064 54.052 54.000 0.193 0.000 0.886 9 D CB 0.086 40.997 40.800 0.185 0.000 1.195 9 D HN 0.625 nan 8.370 nan 0.000 0.437 10 Y N 0.109 120.599 120.300 0.318 0.000 2.915 10 Y HA -0.369 4.171 4.550 -0.018 0.000 0.223 10 Y C 0.943 176.961 175.900 0.196 0.000 1.055 10 Y CA -0.449 57.778 58.100 0.212 0.000 0.930 10 Y CB -2.170 36.431 38.460 0.235 0.000 1.091 10 Y HN 0.292 nan 8.280 nan 0.000 0.517 11 F N 1.440 121.327 119.950 -0.105 0.000 2.037 11 F HA -0.381 4.127 4.527 -0.032 0.000 0.296 11 F C 2.180 177.944 175.800 -0.059 0.000 1.132 11 F CA 2.247 60.207 58.000 -0.066 0.000 1.211 11 F CB -0.905 38.151 39.000 0.094 0.000 0.951 11 F HN 0.346 nan 8.300 nan 0.000 0.503 12 Y N 0.271 120.238 120.300 -0.556 0.000 2.165 12 Y HA -0.173 4.365 4.550 -0.021 0.000 0.286 12 Y C 2.656 178.198 175.900 -0.597 0.000 1.155 12 Y CA 0.860 58.305 58.100 -1.091 0.000 1.164 12 Y CB -1.845 36.086 38.460 -0.882 0.000 0.978 12 Y HN 0.212 nan 8.280 nan 0.000 0.513 13 A N -0.236 122.547 122.820 -0.061 0.000 1.877 13 A HA -0.264 4.044 4.320 -0.021 0.000 0.216 13 A C 2.311 179.930 177.584 0.058 0.000 1.186 13 A CA 1.797 53.883 52.037 0.082 0.000 0.620 13 A CB -0.933 18.235 19.000 0.281 0.000 0.822 13 A HN 0.512 nan 8.150 nan 0.000 0.443 14 Q N -0.248 119.473 119.800 -0.132 0.000 2.084 14 Q HA -0.139 4.189 4.340 -0.021 0.000 0.202 14 Q C 1.940 177.856 176.000 -0.141 0.000 0.978 14 Q CA 1.955 57.605 55.803 -0.256 0.000 0.844 14 Q CB -0.249 28.050 28.738 -0.732 0.000 0.898 14 Q HN 0.398 nan 8.270 nan 0.000 0.426 15 V N 1.400 121.174 119.914 -0.235 0.000 2.287 15 V HA -0.257 3.850 4.120 -0.021 0.000 0.248 15 V C 2.300 178.371 176.094 -0.037 0.000 1.053 15 V CA 2.023 64.220 62.300 -0.172 0.000 1.027 15 V CB -0.591 31.054 31.823 -0.297 0.000 0.646 15 V HN 0.400 nan 8.190 nan 0.000 0.447 16 E N 0.170 120.367 120.200 -0.004 0.000 2.085 16 E HA -0.242 4.095 4.350 -0.021 0.000 0.194 16 E C 2.181 178.811 176.600 0.050 0.000 0.994 16 E CA 1.457 57.892 56.400 0.059 0.000 0.801 16 E CB -0.290 29.461 29.700 0.085 0.000 0.743 16 E HN 0.715 nan 8.360 nan 0.000 0.453 17 E N 0.222 120.456 120.200 0.056 0.000 2.268 17 E HA -0.078 4.259 4.350 -0.021 0.000 0.195 17 E C 2.075 178.702 176.600 0.045 0.000 0.995 17 E CA 0.517 56.958 56.400 0.069 0.000 0.836 17 E CB 0.181 29.954 29.700 0.122 0.000 0.763 17 E HN 0.049 nan 8.360 nan 0.000 0.491 18 V N 0.749 120.677 119.914 0.023 0.000 2.591 18 V HA -0.159 3.948 4.120 -0.021 0.000 0.249 18 V C 1.830 177.932 176.094 0.014 0.000 1.053 18 V CA 1.013 63.321 62.300 0.013 0.000 1.068 18 V CB -0.075 31.744 31.823 -0.006 0.000 0.689 18 V HN 0.184 nan 8.190 nan 0.000 0.462 19 L N -0.016 121.217 121.223 0.016 0.000 2.418 19 L HA 0.171 4.498 4.340 -0.021 0.000 0.218 19 L C 1.112 177.993 176.870 0.019 0.000 1.125 19 L CA 1.266 56.115 54.840 0.015 0.000 0.835 19 L CB -0.556 41.513 42.059 0.015 0.000 0.953 19 L HN 0.442 nan 8.230 nan 0.000 0.454 20 N N -0.164 118.552 118.700 0.027 0.000 2.722 20 N HA 0.141 4.868 4.740 -0.021 0.000 0.242 20 N C -2.133 173.396 175.510 0.033 0.000 1.398 20 N CA -0.876 52.191 53.050 0.028 0.000 0.755 20 N CB 1.224 39.730 38.487 0.031 0.000 1.268 20 N HN -0.180 nan 8.380 nan 0.000 0.522 21 P HA -0.148 nan 4.420 nan 0.000 0.227 21 P C 0.969 178.288 177.300 0.033 0.000 1.145 21 P CA 1.010 64.130 63.100 0.033 0.000 0.769 21 P CB 0.111 31.827 31.700 0.025 0.000 0.769 22 S N -1.451 114.267 115.700 0.030 0.000 2.607 22 S HA 0.042 4.500 4.470 -0.021 0.000 0.224 22 S C 1.783 176.403 174.600 0.033 0.000 0.969 22 S CA 0.133 58.350 58.200 0.028 0.000 0.927 22 S CB -1.152 62.062 63.200 0.024 0.000 0.772 22 S HN 0.137 nan 8.310 nan 0.000 0.533 23 L N 0.210 121.457 121.223 0.040 0.000 2.375 23 L HA 0.199 4.527 4.340 -0.021 0.000 0.215 23 L C 0.713 177.612 176.870 0.049 0.000 1.108 23 L CA 0.208 55.075 54.840 0.045 0.000 0.830 23 L CB -0.183 41.909 42.059 0.054 0.000 0.959 23 L HN 0.157 nan 8.230 nan 0.000 0.457 24 K N 0.724 121.155 120.400 0.053 0.000 2.491 24 K HA 0.148 4.456 4.320 -0.021 0.000 0.279 24 K C 0.982 177.605 176.600 0.039 0.000 1.026 24 K CA 0.768 57.088 56.287 0.054 0.000 1.070 24 K CB 0.345 32.877 32.500 0.052 0.000 0.887 24 K HN 0.282 nan 8.250 nan 0.000 0.481 25 G N 2.653 111.473 108.800 0.034 0.000 2.397 25 G HA2 -0.270 3.678 3.960 -0.021 0.000 0.211 25 G HA3 -0.270 3.678 3.960 -0.021 0.000 0.211 25 G C -0.234 174.686 174.900 0.034 0.000 1.077 25 G CA 0.012 45.129 45.100 0.029 0.000 0.649 25 G HN 0.608 nan 8.290 nan 0.000 0.511 26 K N 1.434 121.852 120.400 0.031 0.000 2.098 26 K HA 0.633 4.941 4.320 -0.021 0.000 0.257 26 K C -3.020 173.592 176.600 0.020 0.000 0.999 26 K CA -1.818 54.485 56.287 0.027 0.000 0.924 26 K CB 1.600 34.111 32.500 0.017 0.000 1.028 26 K HN 0.122 nan 8.250 nan 0.000 0.466 27 P HA 0.065 nan 4.420 nan 0.000 0.271 27 P C -1.092 176.171 177.300 -0.062 0.000 1.216 27 P CA -0.414 62.683 63.100 -0.005 0.000 0.771 27 P CB 0.868 32.559 31.700 -0.014 0.000 0.864 28 V N 4.348 124.220 119.914 -0.070 0.000 2.638 28 V HA 0.334 4.442 4.120 -0.021 0.000 0.306 28 V C -0.360 175.651 176.094 -0.138 0.000 1.052 28 V CA -0.606 61.637 62.300 -0.095 0.000 0.885 28 V CB 2.509 34.331 31.823 -0.001 0.000 0.999 28 V HN 0.169 nan 8.190 nan 0.000 0.424 29 V N 5.430 125.186 119.914 -0.264 0.000 2.376 29 V HA 0.406 4.514 4.120 -0.021 0.000 0.287 29 V C -0.174 175.867 176.094 -0.088 0.000 1.015 29 V CA -0.642 61.512 62.300 -0.242 0.000 0.834 29 V CB 1.886 33.407 31.823 -0.504 0.000 1.001 29 V HN 0.608 nan 8.190 nan 0.000 0.428 30 V N 4.376 124.301 119.914 0.019 0.000 2.461 30 V HA 0.380 4.487 4.120 -0.021 0.000 0.275 30 V C 0.205 176.372 176.094 0.121 0.000 1.047 30 V CA -0.081 62.294 62.300 0.124 0.000 0.955 30 V CB 1.071 32.998 31.823 0.173 0.000 0.988 30 V HN 1.004 nan 8.190 nan 0.000 0.471 31 C N 3.966 123.362 119.300 0.160 0.000 2.848 31 C HA 0.705 5.152 4.460 -0.021 0.000 0.317 31 C C -0.014 174.997 174.990 0.035 0.000 1.260 31 C CA -0.836 58.181 59.018 -0.001 0.000 1.656 31 C CB 1.932 29.483 27.740 -0.315 0.000 2.174 31 C HN 0.569 nan 8.230 nan 0.000 0.479 32 V N 2.121 121.985 119.914 -0.084 0.000 2.293 32 V HA 0.332 4.440 4.120 -0.021 0.000 0.275 32 V C -0.854 175.191 176.094 -0.081 0.000 1.021 32 V CA -0.044 62.275 62.300 0.033 0.000 0.815 32 V CB -0.042 31.818 31.823 0.060 0.000 1.025 32 V HN 0.658 nan 8.190 nan 0.000 0.448 33 F N 3.095 123.099 119.950 0.091 0.000 2.421 33 F HA 0.233 4.746 4.527 -0.024 0.000 0.358 33 F C 1.734 177.572 175.800 0.063 0.000 1.115 33 F CA -0.174 57.873 58.000 0.078 0.000 1.160 33 F CB 1.630 40.674 39.000 0.073 0.000 1.123 33 F HN 0.578 nan 8.300 nan 0.000 0.508 34 S N 1.427 117.228 115.700 0.169 0.000 2.522 34 S HA 0.165 4.622 4.470 -0.021 0.000 0.227 34 S C 1.842 176.502 174.600 0.099 0.000 0.986 34 S CA 0.448 58.714 58.200 0.110 0.000 0.929 34 S CB -0.362 62.874 63.200 0.061 0.000 0.769 34 S HN 1.201 nan 8.310 nan 0.000 0.529 35 G N 1.514 110.397 108.800 0.138 0.000 2.253 35 G HA2 -0.399 3.548 3.960 -0.021 0.000 0.251 35 G HA3 -0.399 3.548 3.960 -0.021 0.000 0.251 35 G C 0.893 175.796 174.900 0.004 0.000 0.998 35 G CA 0.588 45.738 45.100 0.083 0.000 0.621 35 G HN 0.588 nan 8.290 nan 0.000 0.524 36 R N 0.141 120.614 120.500 -0.045 0.000 2.171 36 R HA 0.170 4.498 4.340 -0.021 0.000 0.226 36 R C 0.892 176.954 176.300 -0.397 0.000 1.113 36 R CA 2.092 58.025 56.100 -0.278 0.000 0.887 36 R CB -0.448 29.695 30.300 -0.263 0.000 0.830 36 R HN 0.421 nan 8.270 nan 0.000 0.432 37 F N -0.008 119.973 119.950 0.053 0.000 2.557 37 F HA 0.377 4.892 4.527 -0.021 0.000 0.336 37 F C 0.114 175.961 175.800 0.078 0.000 1.058 37 F CA -1.166 56.864 58.000 0.050 0.000 0.988 37 F CB 0.948 39.969 39.000 0.035 0.000 1.275 37 F HN 0.014 nan 8.300 nan 0.000 0.488 38 E N 1.137 121.499 120.200 0.271 0.000 2.376 38 E HA 0.126 4.463 4.350 -0.021 0.000 0.266 38 E C -0.322 176.425 176.600 0.244 0.000 1.009 38 E CA 0.702 57.219 56.400 0.196 0.000 0.902 38 E CB 0.235 30.001 29.700 0.110 0.000 0.972 38 E HN 0.703 nan 8.360 nan 0.000 0.439 39 D N 0.514 121.131 120.400 0.362 0.000 3.070 39 D HA -0.185 4.443 4.640 -0.021 0.000 0.210 39 D C -0.585 175.806 176.300 0.150 0.000 1.103 39 D CA 1.141 55.325 54.000 0.307 0.000 0.980 39 D CB -1.957 38.928 40.800 0.141 0.000 1.100 39 D HN 0.296 nan 8.370 nan 0.000 0.423 40 S N -0.858 114.970 115.700 0.215 0.000 2.525 40 S HA 0.805 5.262 4.470 -0.021 0.000 0.278 40 S C 0.822 175.455 174.600 0.055 0.000 1.234 40 S CA 0.280 58.573 58.200 0.156 0.000 1.058 40 S CB 2.201 65.588 63.200 0.310 0.000 0.983 40 S HN 1.602 nan 8.310 nan 0.000 0.495 41 G N 0.684 109.474 108.800 -0.017 0.000 2.352 41 G HA2 0.570 4.517 3.960 -0.021 0.000 0.283 41 G HA3 0.570 4.517 3.960 -0.021 0.000 0.283 41 G C -1.158 173.689 174.900 -0.089 0.000 1.308 41 G CA -0.324 44.730 45.100 -0.077 0.000 0.892 41 G HN 1.459 nan 8.290 nan 0.000 0.504 42 A N -1.365 121.397 122.820 -0.096 0.000 2.435 42 A HA 0.871 5.179 4.320 -0.021 0.000 0.296 42 A C -0.597 176.948 177.584 -0.065 0.000 1.147 42 A CA -0.480 51.521 52.037 -0.060 0.000 0.775 42 A CB 1.774 20.759 19.000 -0.024 0.000 1.340 42 A HN 1.677 nan 8.150 nan 0.000 0.427 43 V N 1.522 121.417 119.914 -0.033 0.000 2.406 43 V HA 0.434 4.541 4.120 -0.021 0.000 0.272 43 V C 1.253 177.339 176.094 -0.014 0.000 1.043 43 V CA 0.498 62.787 62.300 -0.019 0.000 0.915 43 V CB 0.571 32.387 31.823 -0.012 0.000 0.988 43 V HN 1.154 nan 8.190 nan 0.000 0.466 44 A N 4.623 127.449 122.820 0.010 0.000 1.878 44 A HA 0.275 4.583 4.320 -0.021 0.000 0.213 44 A C 0.962 178.493 177.584 -0.088 0.000 1.192 44 A CA 1.325 53.359 52.037 -0.004 0.000 0.619 44 A CB 0.087 19.162 19.000 0.126 0.000 0.837 44 A HN 0.784 nan 8.150 nan 0.000 0.446 45 T N -3.094 111.429 114.554 -0.051 0.000 2.749 45 T HA 0.638 4.975 4.350 -0.021 0.000 0.310 45 T C -0.927 173.755 174.700 -0.029 0.000 1.496 45 T CA -0.062 62.000 62.100 -0.063 0.000 1.006 45 T CB 1.429 70.249 68.868 -0.080 0.000 1.457 45 T HN 1.142 nan 8.240 nan 0.000 0.497 46 A N 1.562 124.359 122.820 -0.037 0.000 2.539 46 A HA 0.820 5.127 4.320 -0.021 0.000 0.296 46 A C -0.456 177.104 177.584 -0.041 0.000 1.073 46 A CA -1.051 50.957 52.037 -0.048 0.000 0.700 46 A CB 1.105 20.056 19.000 -0.082 0.000 1.296 46 A HN 0.964 nan 8.150 nan 0.000 0.405 47 N N -0.203 118.475 118.700 -0.036 0.000 2.327 47 N HA 0.221 4.949 4.740 -0.021 0.000 0.257 47 N C 0.250 175.617 175.510 -0.238 0.000 1.281 47 N CA -0.000 52.958 53.050 -0.154 0.000 0.942 47 N CB -0.127 38.239 38.487 -0.203 0.000 1.199 47 N HN 0.533 nan 8.380 nan 0.000 0.532 48 Y N -1.023 119.038 120.300 -0.398 0.000 2.352 48 Y HA -0.052 4.484 4.550 -0.022 0.000 0.292 48 Y C 1.847 177.658 175.900 -0.148 0.000 1.136 48 Y CA 1.097 59.059 58.100 -0.230 0.000 1.227 48 Y CB -0.292 38.018 38.460 -0.250 0.000 0.991 48 Y HN 0.573 nan 8.280 nan 0.000 0.545 49 E N 0.087 120.283 120.200 -0.006 0.000 2.051 49 E HA -0.194 4.143 4.350 -0.021 0.000 0.192 49 E C 2.384 179.055 176.600 0.120 0.000 0.991 49 E CA 1.434 57.860 56.400 0.044 0.000 0.799 49 E CB -0.607 29.133 29.700 0.066 0.000 0.748 49 E HN 0.383 nan 8.360 nan 0.000 0.449 50 A N 0.763 123.640 122.820 0.095 0.000 2.014 50 A HA -0.102 4.205 4.320 -0.021 0.000 0.218 50 A C 1.941 179.580 177.584 0.093 0.000 1.163 50 A CA 1.035 53.173 52.037 0.168 0.000 0.652 50 A CB -0.281 18.732 19.000 0.022 0.000 0.808 50 A HN 0.061 nan 8.150 nan 0.000 0.449 51 R N -0.160 120.302 120.500 -0.062 0.000 2.189 51 R HA -0.044 4.284 4.340 -0.021 0.000 0.223 51 R C 1.740 177.975 176.300 -0.109 0.000 1.092 51 R CA 1.170 57.198 56.100 -0.120 0.000 0.989 51 R CB -0.174 29.962 30.300 -0.274 0.000 0.876 51 R HN 0.475 nan 8.270 nan 0.000 0.457 52 K N -0.196 120.107 120.400 -0.161 0.000 2.211 52 K HA -0.083 4.225 4.320 -0.021 0.000 0.203 52 K C 0.914 177.235 176.600 -0.466 0.000 1.050 52 K CA 1.087 57.167 56.287 -0.345 0.000 0.945 52 K CB 0.094 32.295 32.500 -0.498 0.000 0.732 52 K HN 0.149 nan 8.250 nan 0.000 0.451 53 F N -0.776 119.156 119.950 -0.030 0.000 2.727 53 F HA 0.202 4.715 4.527 -0.022 0.000 0.302 53 F C 1.409 177.197 175.800 -0.020 0.000 1.097 53 F CA 0.266 58.255 58.000 -0.019 0.000 1.330 53 F CB 1.032 40.025 39.000 -0.011 0.000 1.084 53 F HN 0.128 nan 8.300 nan 0.000 0.578 54 G N -0.095 108.751 108.800 0.075 0.000 2.201 54 G HA2 -0.236 3.712 3.960 -0.021 0.000 0.212 54 G HA3 -0.236 3.712 3.960 -0.021 0.000 0.212 54 G C 0.076 174.994 174.900 0.032 0.000 0.994 54 G CA -0.172 44.952 45.100 0.041 0.000 0.644 54 G HN 0.060 nan 8.290 nan 0.000 0.508 55 V N 2.389 122.333 119.914 0.050 0.000 2.655 55 V HA 0.522 4.629 4.120 -0.021 0.000 0.300 55 V C 0.568 176.646 176.094 -0.027 0.000 1.044 55 V CA 1.094 63.406 62.300 0.020 0.000 1.095 55 V CB 1.064 32.901 31.823 0.023 0.000 0.952 55 V HN 0.728 nan 8.190 nan 0.000 0.485 56 K N 3.416 123.798 120.400 -0.030 0.000 2.562 56 K HA 0.774 5.081 4.320 -0.021 0.000 0.267 56 K C -0.681 175.892 176.600 -0.044 0.000 0.938 56 K CA -0.824 55.431 56.287 -0.054 0.000 0.840 56 K CB 1.825 34.292 32.500 -0.055 0.000 1.390 56 K HN 0.700 nan 8.250 nan 0.000 0.428 57 A N 1.032 123.817 122.820 -0.058 0.000 2.598 57 A HA 0.332 4.639 4.320 -0.021 0.000 0.239 57 A C 1.379 178.941 177.584 -0.037 0.000 1.032 57 A CA 1.638 53.644 52.037 -0.052 0.000 0.760 57 A CB -1.173 17.785 19.000 -0.070 0.000 0.946 57 A HN 1.592 nan 8.150 nan 0.000 0.512 58 G N 1.270 110.053 108.800 -0.028 0.000 2.279 58 G HA2 -0.218 3.729 3.960 -0.021 0.000 0.223 58 G HA3 -0.218 3.729 3.960 -0.021 0.000 0.223 58 G C 0.476 175.367 174.900 -0.016 0.000 1.015 58 G CA 0.251 45.339 45.100 -0.021 0.000 0.621 58 G HN 2.016 nan 8.290 nan 0.000 0.506 59 I N 0.193 120.754 120.570 -0.015 0.000 2.945 59 I HA 0.670 4.828 4.170 -0.021 0.000 0.292 59 I C -2.202 173.908 176.117 -0.011 0.000 1.093 59 I CA -2.310 58.984 61.300 -0.010 0.000 1.336 59 I CB 0.788 38.786 38.000 -0.003 0.000 1.435 59 I HN -0.064 nan 8.210 nan 0.000 0.593 60 P HA 0.165 nan 4.420 nan 0.000 0.269 60 P C 0.615 177.904 177.300 -0.018 0.000 1.209 60 P CA 0.073 63.161 63.100 -0.019 0.000 0.776 60 P CB 0.641 32.331 31.700 -0.016 0.000 0.876 61 I N 2.109 122.652 120.570 -0.045 0.000 2.286 61 I HA -0.215 3.942 4.170 -0.021 0.000 0.248 61 I C 2.065 178.157 176.117 -0.041 0.000 1.115 61 I CA 1.491 62.765 61.300 -0.043 0.000 1.392 61 I CB -0.436 37.472 38.000 -0.153 0.000 1.065 61 I HN 0.244 nan 8.210 nan 0.000 0.418 62 V N -1.400 118.482 119.914 -0.052 0.000 2.548 62 V HA -0.212 3.896 4.120 -0.021 0.000 0.249 62 V C 2.236 178.310 176.094 -0.034 0.000 1.055 62 V CA 1.820 64.084 62.300 -0.060 0.000 1.065 62 V CB -0.820 30.965 31.823 -0.064 0.000 0.681 62 V HN 0.490 nan 8.190 nan 0.000 0.462 63 E N 1.205 121.396 120.200 -0.015 0.000 2.072 63 E HA -0.145 4.193 4.350 -0.021 0.000 0.191 63 E C 2.177 178.791 176.600 0.022 0.000 0.985 63 E CA 1.475 57.875 56.400 -0.001 0.000 0.801 63 E CB -0.363 29.338 29.700 0.001 0.000 0.750 63 E HN 0.690 nan 8.360 nan 0.000 0.452 64 A N 1.431 124.281 122.820 0.049 0.000 1.855 64 A HA -0.166 4.141 4.320 -0.021 0.000 0.215 64 A C 2.058 179.723 177.584 0.136 0.000 1.191 64 A CA 1.550 53.653 52.037 0.109 0.000 0.613 64 A CB -0.404 18.702 19.000 0.177 0.000 0.829 64 A HN 0.135 nan 8.150 nan 0.000 0.442 65 K N -0.054 120.388 120.400 0.070 0.000 2.281 65 K HA -0.166 4.142 4.320 -0.021 0.000 0.203 65 K C 1.540 178.131 176.600 -0.015 0.000 1.046 65 K CA 1.561 57.827 56.287 -0.035 0.000 0.938 65 K CB -0.134 32.212 32.500 -0.257 0.000 0.737 65 K HN 0.741 nan 8.250 nan 0.000 0.458 66 K N 0.747 121.143 120.400 -0.006 0.000 2.410 66 K HA 0.071 4.378 4.320 -0.021 0.000 0.200 66 K C 1.240 177.843 176.600 0.005 0.000 1.023 66 K CA 0.279 56.560 56.287 -0.010 0.000 1.149 66 K CB 0.146 32.635 32.500 -0.019 0.000 0.859 66 K HN 0.199 nan 8.250 nan 0.000 0.514 67 I N -3.569 117.014 120.570 0.022 0.000 4.439 67 I HA 0.289 4.446 4.170 -0.021 0.000 0.331 67 I C 0.278 176.391 176.117 -0.006 0.000 1.345 67 I CA -0.580 60.736 61.300 0.027 0.000 1.193 67 I CB 0.687 38.721 38.000 0.057 0.000 1.221 67 I HN -0.030 nan 8.210 nan 0.000 0.429 68 L N 1.792 123.013 121.223 -0.003 0.000 2.685 68 L HA 0.362 4.690 4.340 -0.021 0.000 0.297 68 L C -1.877 175.017 176.870 0.040 0.000 1.367 68 L CA -0.923 53.878 54.840 -0.064 0.000 0.703 68 L CB 1.072 43.096 42.059 -0.059 0.000 1.039 68 L HN -0.138 nan 8.230 nan 0.000 0.529 69 P HA -0.183 nan 4.420 nan 0.000 0.220 69 P C 0.391 177.726 177.300 0.059 0.000 1.155 69 P CA 1.501 64.609 63.100 0.013 0.000 0.880 69 P CB 0.139 31.826 31.700 -0.021 0.000 0.790 70 N N -1.079 117.639 118.700 0.029 0.000 2.671 70 N HA 0.313 5.041 4.740 -0.021 0.000 0.303 70 N C -0.055 175.484 175.510 0.048 0.000 1.351 70 N CA -0.055 53.022 53.050 0.045 0.000 0.991 70 N CB 0.458 38.944 38.487 -0.002 0.000 1.307 70 N HN 0.077 nan 8.380 nan 0.000 0.512 71 A N -0.135 122.759 122.820 0.125 0.000 2.247 71 A HA 0.628 4.936 4.320 -0.021 0.000 0.313 71 A C 0.151 177.760 177.584 0.041 0.000 1.109 71 A CA -0.416 51.615 52.037 -0.011 0.000 0.890 71 A CB 0.796 19.688 19.000 -0.180 0.000 1.239 71 A HN 0.039 nan 8.150 nan 0.000 0.506 72 V N 0.705 120.573 119.914 -0.076 0.000 2.364 72 V HA 0.262 4.370 4.120 -0.021 0.000 0.272 72 V C -1.280 174.754 176.094 -0.101 0.000 1.036 72 V CA -0.101 62.207 62.300 0.013 0.000 0.880 72 V CB -0.035 31.799 31.823 0.019 0.000 0.991 72 V HN 0.612 nan 8.190 nan 0.000 0.460 73 Y N 5.586 125.946 120.300 0.100 0.000 2.341 73 Y HA 0.632 5.169 4.550 -0.021 0.000 0.340 73 Y C 0.099 176.121 175.900 0.203 0.000 0.997 73 Y CA -0.560 57.636 58.100 0.159 0.000 1.149 73 Y CB 1.155 39.737 38.460 0.204 0.000 1.171 73 Y HN 0.457 nan 8.280 nan 0.000 0.494 74 L N 6.589 127.983 121.223 0.286 0.000 2.346 74 L HA 0.546 4.874 4.340 -0.021 0.000 0.276 74 L C -2.473 174.634 176.870 0.395 0.000 1.006 74 L CA -2.385 52.618 54.840 0.272 0.000 0.817 74 L CB 2.174 44.339 42.059 0.177 0.000 1.272 74 L HN 0.391 nan 8.230 nan 0.000 0.421 75 P HA 0.052 nan 4.420 nan 0.000 0.276 75 P C -0.437 177.040 177.300 0.293 0.000 1.243 75 P CA -0.438 62.929 63.100 0.445 0.000 0.768 75 P CB 1.133 32.931 31.700 0.164 0.000 0.856 76 M N 5.024 124.815 119.600 0.318 0.000 2.248 76 M HA -0.036 4.432 4.480 -0.021 0.000 0.343 76 M C 0.134 176.491 176.300 0.094 0.000 1.243 76 M CA 0.946 56.421 55.300 0.292 0.000 1.025 76 M CB 0.086 32.886 32.600 0.334 0.000 1.759 76 M HN 0.285 nan 8.290 nan 0.000 0.452 77 R N 3.964 124.372 120.500 -0.153 0.000 2.724 77 R HA 0.111 4.438 4.340 -0.021 0.000 0.284 77 R C 0.477 176.183 176.300 -0.991 0.000 1.481 77 R CA -0.500 55.312 56.100 -0.479 0.000 1.652 77 R CB 0.536 30.564 30.300 -0.455 0.000 1.175 77 R HN 0.688 nan 8.270 nan 0.000 0.613 78 K N 1.864 121.964 120.400 -0.500 0.000 2.034 78 K HA -0.238 4.070 4.320 -0.021 0.000 0.214 78 K C 1.129 177.522 176.600 -0.345 0.000 1.051 78 K CA 1.967 58.039 56.287 -0.359 0.000 0.931 78 K CB 0.211 32.678 32.500 -0.054 0.000 0.715 78 K HN 0.401 nan 8.250 nan 0.000 0.446 79 E N -0.571 119.480 120.200 -0.248 0.000 2.160 79 E HA -0.165 4.172 4.350 -0.021 0.000 0.195 79 E C 1.890 178.376 176.600 -0.190 0.000 0.991 79 E CA 1.374 57.683 56.400 -0.151 0.000 0.810 79 E CB -0.023 29.621 29.700 -0.093 0.000 0.742 79 E HN 0.124 nan 8.360 nan 0.000 0.466 80 V N 0.670 120.367 119.914 -0.363 0.000 2.307 80 V HA -0.253 3.854 4.120 -0.021 0.000 0.245 80 V C 1.929 177.916 176.094 -0.179 0.000 1.045 80 V CA 1.660 63.786 62.300 -0.290 0.000 1.024 80 V CB -0.712 30.883 31.823 -0.381 0.000 0.651 80 V HN 0.223 nan 8.190 nan 0.000 0.449 81 Y N 0.669 120.857 120.300 -0.186 0.000 2.165 81 Y HA -0.241 4.294 4.550 -0.024 0.000 0.286 81 Y C 2.643 178.595 175.900 0.086 0.000 1.155 81 Y CA 1.381 59.362 58.100 -0.199 0.000 1.164 81 Y CB -1.264 36.897 38.460 -0.498 0.000 0.978 81 Y HN 0.280 nan 8.280 nan 0.000 0.513 82 Q N 0.353 120.257 119.800 0.174 0.000 2.124 82 Q HA -0.172 4.155 4.340 -0.021 0.000 0.202 82 Q C 2.001 178.098 176.000 0.161 0.000 0.977 82 Q CA 1.630 57.548 55.803 0.192 0.000 0.850 82 Q CB -0.189 28.616 28.738 0.113 0.000 0.901 82 Q HN 0.428 nan 8.270 nan 0.000 0.429 83 Q N -0.651 119.209 119.800 0.100 0.000 2.020 83 Q HA -0.107 4.221 4.340 -0.021 0.000 0.202 83 Q C 2.210 178.282 176.000 0.119 0.000 0.982 83 Q CA 1.780 57.631 55.803 0.080 0.000 0.838 83 Q CB -0.444 28.315 28.738 0.034 0.000 0.899 83 Q HN 0.354 nan 8.270 nan 0.000 0.423 84 V N 0.938 120.946 119.914 0.156 0.000 2.332 84 V HA -0.243 3.865 4.120 -0.021 0.000 0.248 84 V C 2.561 178.814 176.094 0.265 0.000 1.055 84 V CA 1.931 64.345 62.300 0.190 0.000 1.038 84 V CB -0.781 31.169 31.823 0.211 0.000 0.651 84 V HN 0.354 nan 8.190 nan 0.000 0.450 85 S N -0.250 115.695 115.700 0.409 0.000 2.359 85 S HA -0.225 4.233 4.470 -0.021 0.000 0.224 85 S C 2.258 176.985 174.600 0.212 0.000 1.035 85 S CA 2.152 60.575 58.200 0.372 0.000 1.018 85 S CB -0.335 63.099 63.200 0.389 0.000 0.876 85 S HN 0.635 nan 8.310 nan 0.000 0.448 86 S N 1.603 117.402 115.700 0.165 0.000 2.359 86 S HA -0.077 4.381 4.470 -0.021 0.000 0.224 86 S C 2.003 176.656 174.600 0.089 0.000 1.035 86 S CA 1.157 59.423 58.200 0.109 0.000 1.018 86 S CB -0.400 62.851 63.200 0.085 0.000 0.876 86 S HN 0.528 nan 8.310 nan 0.000 0.448 87 R N 0.666 121.216 120.500 0.082 0.000 2.083 87 R HA -0.037 4.291 4.340 -0.021 0.000 0.237 87 R C 2.219 178.545 176.300 0.043 0.000 1.137 87 R CA 1.444 57.576 56.100 0.054 0.000 0.951 87 R CB -0.652 29.674 30.300 0.044 0.000 0.851 87 R HN 0.431 nan 8.270 nan 0.000 0.434 88 I N 0.471 121.063 120.570 0.037 0.000 2.493 88 I HA -0.226 3.932 4.170 -0.021 0.000 0.254 88 I C 2.327 178.479 176.117 0.059 0.000 1.160 88 I CA 0.788 62.079 61.300 -0.016 0.000 1.445 88 I CB -0.174 37.709 38.000 -0.196 0.000 1.086 88 I HN 0.133 nan 8.210 nan 0.000 0.433 89 M N 0.326 119.990 119.600 0.106 0.000 2.132 89 M HA -0.129 4.339 4.480 -0.021 0.000 0.263 89 M C 1.915 178.266 176.300 0.084 0.000 1.065 89 M CA 1.536 56.900 55.300 0.107 0.000 1.122 89 M CB -1.342 31.318 32.600 0.099 0.000 1.365 89 M HN 0.261 nan 8.290 nan 0.000 0.411 90 N N 0.611 119.352 118.700 0.069 0.000 2.244 90 N HA -0.094 4.634 4.740 -0.021 0.000 0.183 90 N C 1.734 177.285 175.510 0.068 0.000 1.016 90 N CA 0.876 53.961 53.050 0.059 0.000 0.866 90 N CB -0.341 38.172 38.487 0.043 0.000 0.980 90 N HN 0.190 nan 8.380 nan 0.000 0.430 91 L N 0.985 122.254 121.223 0.075 0.000 2.083 91 L HA -0.024 4.304 4.340 -0.021 0.000 0.209 91 L C 2.088 179.084 176.870 0.210 0.000 1.083 91 L CA 1.070 55.975 54.840 0.108 0.000 0.752 91 L CB -0.501 41.604 42.059 0.077 0.000 0.899 91 L HN 0.142 nan 8.230 nan 0.000 0.433 92 L N -1.561 119.767 121.223 0.175 0.000 2.240 92 L HA -0.119 4.209 4.340 -0.021 0.000 0.211 92 L C 2.453 179.464 176.870 0.234 0.000 1.106 92 L CA 0.588 55.565 54.840 0.228 0.000 0.793 92 L CB -0.367 41.758 42.059 0.111 0.000 0.927 92 L HN 0.179 nan 8.230 nan 0.000 0.446 93 R N 0.243 120.826 120.500 0.138 0.000 2.189 93 R HA -0.136 4.192 4.340 -0.021 0.000 0.223 93 R C 1.804 178.137 176.300 0.055 0.000 1.092 93 R CA 0.878 57.033 56.100 0.091 0.000 0.989 93 R CB -0.186 30.149 30.300 0.058 0.000 0.876 93 R HN 0.474 nan 8.270 nan 0.000 0.457 94 E N -0.476 119.737 120.200 0.021 0.000 2.274 94 E HA -0.148 4.189 4.350 -0.021 0.000 0.194 94 E C 0.874 177.314 176.600 -0.267 0.000 0.996 94 E CA 0.882 57.192 56.400 -0.151 0.000 0.840 94 E CB 0.090 29.633 29.700 -0.263 0.000 0.772 94 E HN 0.462 nan 8.360 nan 0.000 0.491 95 Y N -0.144 120.163 120.300 0.013 0.000 2.448 95 Y HA 0.163 4.699 4.550 -0.024 0.000 0.289 95 Y C 1.022 176.936 175.900 0.023 0.000 1.114 95 Y CA 0.149 58.258 58.100 0.015 0.000 1.235 95 Y CB 0.902 39.370 38.460 0.013 0.000 1.045 95 Y HN -0.181 nan 8.280 nan 0.000 0.554 96 S N -0.675 115.114 115.700 0.150 0.000 2.547 96 S HA 0.223 4.680 4.470 -0.021 0.000 0.270 96 S C 0.063 174.708 174.600 0.076 0.000 1.150 96 S CA -0.710 57.552 58.200 0.104 0.000 0.850 96 S CB 1.040 64.314 63.200 0.123 0.000 1.118 96 S HN 0.246 nan 8.310 nan 0.000 0.461 97 E N 2.254 122.488 120.200 0.056 0.000 2.415 97 E HA 0.158 4.495 4.350 -0.021 0.000 0.197 97 E C -0.300 176.331 176.600 0.052 0.000 1.007 97 E CA 0.266 56.694 56.400 0.045 0.000 0.890 97 E CB -0.136 29.582 29.700 0.029 0.000 0.891 97 E HN 0.507 nan 8.360 nan 0.000 0.496 98 K N 1.347 121.783 120.400 0.060 0.000 2.184 98 K HA 0.416 4.723 4.320 -0.021 0.000 0.259 98 K C -0.605 176.049 176.600 0.090 0.000 1.119 98 K CA -0.165 56.161 56.287 0.064 0.000 0.991 98 K CB 0.651 33.186 32.500 0.058 0.000 1.522 98 K HN 0.089 nan 8.250 nan 0.000 0.405 99 I N 1.511 122.135 120.570 0.090 0.000 2.498 99 I HA 0.182 4.339 4.170 -0.021 0.000 0.290 99 I C -1.124 175.063 176.117 0.117 0.000 1.032 99 I CA -0.649 60.719 61.300 0.114 0.000 1.073 99 I CB 1.679 39.739 38.000 0.100 0.000 1.251 99 I HN 0.486 nan 8.210 nan 0.000 0.426 100 E N 8.211 128.512 120.200 0.168 0.000 2.129 100 E HA 0.397 4.735 4.350 -0.021 0.000 0.268 100 E C -1.254 175.468 176.600 0.203 0.000 0.900 100 E CA -0.644 55.859 56.400 0.173 0.000 0.755 100 E CB 1.237 31.046 29.700 0.181 0.000 1.117 100 E HN 0.584 nan 8.360 nan 0.000 0.410 101 I N 5.016 125.665 120.570 0.132 0.000 2.294 101 I HA 0.147 4.305 4.170 -0.021 0.000 0.295 101 I C 0.987 177.174 176.117 0.118 0.000 1.098 101 I CA -0.111 61.249 61.300 0.101 0.000 1.277 101 I CB 1.105 39.143 38.000 0.063 0.000 1.434 101 I HN 0.691 nan 8.210 nan 0.000 0.498 102 A N 4.811 127.732 122.820 0.169 0.000 2.123 102 A HA 0.112 4.419 4.320 -0.021 0.000 0.214 102 A C 0.953 178.592 177.584 0.093 0.000 1.152 102 A CA 1.007 53.155 52.037 0.184 0.000 0.728 102 A CB -0.022 19.203 19.000 0.375 0.000 0.814 102 A HN 0.728 nan 8.150 nan 0.000 0.464 103 S N -2.905 112.812 115.700 0.028 0.000 2.656 103 S HA 0.325 4.782 4.470 -0.021 0.000 0.265 103 S C 0.391 174.963 174.600 -0.047 0.000 1.132 103 S CA 0.071 58.272 58.200 0.001 0.000 0.819 103 S CB -0.345 62.849 63.200 -0.010 0.000 1.119 103 S HN 0.554 nan 8.310 nan 0.000 0.476 104 I N 1.645 122.218 120.570 0.005 0.000 2.399 104 I HA -0.060 4.097 4.170 -0.021 0.000 0.254 104 I C 1.083 177.094 176.117 -0.177 0.000 1.146 104 I CA 2.581 63.915 61.300 0.057 0.000 1.412 104 I CB -0.329 37.833 38.000 0.270 0.000 1.076 104 I HN 0.812 nan 8.210 nan 0.000 0.432 105 D N -0.351 119.781 120.400 -0.447 0.000 2.620 105 D HA 0.082 4.710 4.640 -0.021 0.000 0.260 105 D C -0.273 175.172 176.300 -1.424 0.000 1.367 105 D CA -0.252 53.032 54.000 -1.193 0.000 0.805 105 D CB -0.164 40.044 40.800 -0.986 0.000 1.096 105 D HN 0.604 nan 8.370 nan 0.000 0.488 106 E N -0.718 119.005 120.200 -0.794 0.000 2.413 106 E HA 0.735 5.072 4.350 -0.021 0.000 0.277 106 E C -1.628 174.747 176.600 -0.374 0.000 0.958 106 E CA -1.457 54.535 56.400 -0.680 0.000 0.779 106 E CB 2.144 31.635 29.700 -0.349 0.000 1.278 106 E HN 0.083 nan 8.360 nan 0.000 0.456 107 A N 1.269 123.828 122.820 -0.434 0.000 2.574 107 A HA 0.588 4.895 4.320 -0.021 0.000 0.297 107 A C -2.120 175.403 177.584 -0.101 0.000 1.062 107 A CA -0.760 51.196 52.037 -0.134 0.000 0.686 107 A CB 1.057 20.014 19.000 -0.072 0.000 1.285 107 A HN 0.525 nan 8.150 nan 0.000 0.403 108 Y N 1.357 121.784 120.300 0.212 0.000 2.331 108 Y HA 0.619 5.155 4.550 -0.024 0.000 0.338 108 Y C -0.011 175.975 175.900 0.145 0.000 0.992 108 Y CA -0.546 57.709 58.100 0.258 0.000 1.121 108 Y CB 1.691 40.289 38.460 0.230 0.000 1.184 108 Y HN 0.541 nan 8.280 nan 0.000 0.469 109 L N 3.153 124.531 121.223 0.259 0.000 2.333 109 L HA 0.438 4.766 4.340 -0.021 0.000 0.280 109 L C -0.697 176.281 176.870 0.179 0.000 1.004 109 L CA -1.009 53.940 54.840 0.182 0.000 0.820 109 L CB 1.681 43.818 42.059 0.130 0.000 1.247 109 L HN 0.509 nan 8.230 nan 0.000 0.416 110 D N 4.220 124.707 120.400 0.146 0.000 2.336 110 D HA 0.232 4.859 4.640 -0.021 0.000 0.249 110 D C 0.597 176.960 176.300 0.105 0.000 1.213 110 D CA -0.262 53.812 54.000 0.123 0.000 0.870 110 D CB 1.147 41.999 40.800 0.087 0.000 1.076 110 D HN 0.584 nan 8.370 nan 0.000 0.483 111 I N 0.617 121.253 120.570 0.110 0.000 3.941 111 I HA 0.136 4.293 4.170 -0.021 0.000 0.335 111 I C 1.341 177.499 176.117 0.069 0.000 1.402 111 I CA -0.588 60.768 61.300 0.094 0.000 1.112 111 I CB 0.225 38.289 38.000 0.106 0.000 1.043 111 I HN 0.018 nan 8.210 nan 0.000 0.395 112 S N 2.053 117.789 115.700 0.059 0.000 2.368 112 S HA -0.205 4.252 4.470 -0.021 0.000 0.226 112 S C 1.343 175.956 174.600 0.021 0.000 1.044 112 S CA 2.181 60.401 58.200 0.033 0.000 1.062 112 S CB -0.356 62.856 63.200 0.021 0.000 0.931 112 S HN 0.593 nan 8.310 nan 0.000 0.440 113 D N 0.338 120.753 120.400 0.025 0.000 2.363 113 D HA 0.041 4.668 4.640 -0.021 0.000 0.226 113 D C 1.323 177.638 176.300 0.025 0.000 1.020 113 D CA 0.530 54.542 54.000 0.019 0.000 0.892 113 D CB 0.097 40.907 40.800 0.017 0.000 0.900 113 D HN 0.268 nan 8.370 nan 0.000 0.531 114 K N -0.014 120.409 120.400 0.037 0.000 2.380 114 K HA 0.201 4.508 4.320 -0.021 0.000 0.198 114 K C 0.273 176.899 176.600 0.043 0.000 1.070 114 K CA 0.016 56.330 56.287 0.045 0.000 1.040 114 K CB 2.031 34.572 32.500 0.068 0.000 0.903 114 K HN -0.040 nan 8.250 nan 0.000 0.549 115 V N 0.762 120.696 119.914 0.034 0.000 2.925 115 V HA 0.316 4.424 4.120 -0.021 0.000 0.311 115 V C 0.558 176.652 176.094 -0.000 0.000 1.104 115 V CA -0.689 61.627 62.300 0.027 0.000 0.954 115 V CB 2.610 34.458 31.823 0.042 0.000 1.022 115 V HN 0.022 nan 8.190 nan 0.000 0.427 116 R N 1.261 121.758 120.500 -0.005 0.000 2.290 116 R HA 0.276 4.603 4.340 -0.021 0.000 0.197 116 R C -0.627 175.639 176.300 -0.057 0.000 0.913 116 R CA 0.458 56.544 56.100 -0.023 0.000 1.040 116 R CB 0.322 30.617 30.300 -0.007 0.000 0.992 116 R HN 0.955 nan 8.270 nan 0.000 0.500 117 D N -4.208 116.152 120.400 -0.068 0.000 2.764 117 D HA -0.030 4.597 4.640 -0.021 0.000 0.293 117 D C -0.141 176.112 176.300 -0.078 0.000 1.287 117 D CA -0.770 53.151 54.000 -0.132 0.000 0.768 117 D CB -0.157 40.614 40.800 -0.048 0.000 1.288 117 D HN -0.284 nan 8.370 nan 0.000 0.426 118 Y N -0.257 120.077 120.300 0.056 0.000 2.315 118 Y HA -0.010 4.526 4.550 -0.022 0.000 0.288 118 Y C 2.517 178.476 175.900 0.097 0.000 1.154 118 Y CA 1.329 59.472 58.100 0.072 0.000 1.229 118 Y CB -0.261 38.227 38.460 0.048 0.000 0.980 118 Y HN 0.436 nan 8.280 nan 0.000 0.540 119 R N 0.430 121.052 120.500 0.205 0.000 2.073 119 R HA -0.168 4.159 4.340 -0.021 0.000 0.229 119 R C 2.092 178.507 176.300 0.192 0.000 1.120 119 R CA 1.553 57.756 56.100 0.171 0.000 0.967 119 R CB -0.168 30.191 30.300 0.098 0.000 0.862 119 R HN 0.373 nan 8.270 nan 0.000 0.436 120 E N -0.311 119.968 120.200 0.132 0.000 2.106 120 E HA -0.153 4.185 4.350 -0.021 0.000 0.192 120 E C 1.739 178.413 176.600 0.124 0.000 0.984 120 E CA 1.132 57.596 56.400 0.106 0.000 0.806 120 E CB -0.008 29.731 29.700 0.065 0.000 0.750 120 E HN 0.462 nan 8.360 nan 0.000 0.458 121 A N 0.111 123.023 122.820 0.154 0.000 1.930 121 A HA -0.199 4.109 4.320 -0.021 0.000 0.217 121 A C 1.996 179.683 177.584 0.171 0.000 1.175 121 A CA 1.346 53.483 52.037 0.166 0.000 0.627 121 A CB -0.797 18.342 19.000 0.232 0.000 0.815 121 A HN 0.533 nan 8.150 nan 0.000 0.443 122 Y N 1.562 121.921 120.300 0.099 0.000 2.181 122 Y HA -0.210 4.329 4.550 -0.020 0.000 0.288 122 Y C 2.095 178.019 175.900 0.040 0.000 1.146 122 Y CA 2.086 60.225 58.100 0.065 0.000 1.164 122 Y CB -0.206 38.291 38.460 0.062 0.000 0.982 122 Y HN 0.328 nan 8.280 nan 0.000 0.515 123 N N 0.340 119.075 118.700 0.059 0.000 2.244 123 N HA -0.146 4.581 4.740 -0.021 0.000 0.183 123 N C 1.816 177.288 175.510 -0.064 0.000 1.016 123 N CA 1.283 54.316 53.050 -0.028 0.000 0.866 123 N CB -0.484 38.048 38.487 0.075 0.000 0.980 123 N HN 0.419 nan 8.380 nan 0.000 0.430 124 L N 1.080 122.293 121.223 -0.017 0.000 2.109 124 L HA 0.094 4.421 4.340 -0.021 0.000 0.207 124 L C 2.082 178.883 176.870 -0.116 0.000 1.086 124 L CA 1.520 56.350 54.840 -0.016 0.000 0.760 124 L CB -1.039 41.045 42.059 0.042 0.000 0.910 124 L HN 0.090 nan 8.230 nan 0.000 0.437 125 G N -0.231 108.488 108.800 -0.135 0.000 2.440 125 G HA2 -0.240 3.708 3.960 -0.021 0.000 0.218 125 G HA3 -0.240 3.708 3.960 -0.021 0.000 0.218 125 G C 1.570 176.324 174.900 -0.244 0.000 1.154 125 G CA 1.162 46.150 45.100 -0.186 0.000 0.767 125 G HN 0.443 nan 8.290 nan 0.000 0.552 126 L N -0.182 120.863 121.223 -0.297 0.000 2.141 126 L HA 0.022 4.349 4.340 -0.021 0.000 0.209 126 L C 2.721 179.491 176.870 -0.166 0.000 1.094 126 L CA 0.898 55.584 54.840 -0.257 0.000 0.763 126 L CB -0.329 41.553 42.059 -0.295 0.000 0.908 126 L HN 0.273 nan 8.230 nan 0.000 0.437 127 E N 0.513 120.631 120.200 -0.137 0.000 2.106 127 E HA -0.187 4.150 4.350 -0.021 0.000 0.192 127 E C 2.301 178.802 176.600 -0.164 0.000 0.984 127 E CA 0.980 57.335 56.400 -0.076 0.000 0.806 127 E CB 0.081 29.798 29.700 0.029 0.000 0.750 127 E HN 0.488 nan 8.360 nan 0.000 0.458 128 I N 0.624 120.991 120.570 -0.337 0.000 2.233 128 I HA -0.242 3.915 4.170 -0.021 0.000 0.243 128 I C 2.278 178.238 176.117 -0.262 0.000 1.093 128 I CA 0.971 61.983 61.300 -0.480 0.000 1.380 128 I CB -0.116 37.539 38.000 -0.575 0.000 1.067 128 I HN -0.019 nan 8.210 nan 0.000 0.413 129 K N 0.731 121.007 120.400 -0.206 0.000 2.103 129 K HA -0.158 4.149 4.320 -0.021 0.000 0.207 129 K C 1.854 178.383 176.600 -0.118 0.000 1.048 129 K CA 1.382 57.578 56.287 -0.153 0.000 0.930 129 K CB -0.171 32.247 32.500 -0.137 0.000 0.716 129 K HN 0.338 nan 8.250 nan 0.000 0.444 130 N N 0.912 119.551 118.700 -0.101 0.000 2.207 130 N HA -0.133 4.594 4.740 -0.021 0.000 0.182 130 N C 1.677 177.159 175.510 -0.047 0.000 1.020 130 N CA 0.925 53.937 53.050 -0.063 0.000 0.858 130 N CB -0.095 38.365 38.487 -0.045 0.000 0.991 130 N HN 0.036 nan 8.380 nan 0.000 0.427 131 K N 1.968 122.344 120.400 -0.039 0.000 2.063 131 K HA 0.009 4.317 4.320 -0.021 0.000 0.208 131 K C 1.847 178.432 176.600 -0.026 0.000 1.048 131 K CA 1.054 57.345 56.287 0.007 0.000 0.928 131 K CB -0.492 32.061 32.500 0.088 0.000 0.713 131 K HN 0.176 nan 8.250 nan 0.000 0.442 132 I N 0.083 120.607 120.570 -0.077 0.000 2.439 132 I HA -0.178 3.979 4.170 -0.021 0.000 0.251 132 I C 1.998 178.054 176.117 -0.101 0.000 1.139 132 I CA 0.456 61.689 61.300 -0.111 0.000 1.438 132 I CB -0.182 37.707 38.000 -0.186 0.000 1.085 132 I HN 0.123 nan 8.210 nan 0.000 0.427 133 L N 0.740 121.913 121.223 -0.083 0.000 2.179 133 L HA -0.104 4.223 4.340 -0.021 0.000 0.208 133 L C 2.377 179.221 176.870 -0.042 0.000 1.096 133 L CA 1.671 56.472 54.840 -0.065 0.000 0.779 133 L CB -0.601 41.425 42.059 -0.056 0.000 0.922 133 L HN 0.213 nan 8.230 nan 0.000 0.443 134 E N -0.868 119.312 120.200 -0.034 0.000 2.072 134 E HA -0.180 4.158 4.350 -0.021 0.000 0.190 134 E C 1.758 178.348 176.600 -0.017 0.000 0.982 134 E CA 0.765 57.153 56.400 -0.019 0.000 0.803 134 E CB 0.193 29.887 29.700 -0.009 0.000 0.755 134 E HN 0.325 nan 8.360 nan 0.000 0.453 135 K N 0.007 120.395 120.400 -0.020 0.000 2.098 135 K HA -0.018 4.290 4.320 -0.021 0.000 0.203 135 K C 1.486 178.072 176.600 -0.024 0.000 1.051 135 K CA 0.851 57.128 56.287 -0.016 0.000 0.957 135 K CB 0.287 32.781 32.500 -0.010 0.000 0.738 135 K HN 0.116 nan 8.250 nan 0.000 0.447 136 E N 0.012 120.187 120.200 -0.043 0.000 2.601 136 E HA 0.055 4.393 4.350 -0.021 0.000 0.219 136 E C -0.324 176.247 176.600 -0.048 0.000 0.964 136 E CA -0.133 56.240 56.400 -0.046 0.000 1.050 136 E CB 0.811 30.470 29.700 -0.068 0.000 1.068 136 E HN -0.081 nan 8.360 nan 0.000 0.496 137 K N 0.716 121.087 120.400 -0.048 0.000 3.088 137 K HA -0.151 4.157 4.320 -0.021 0.000 0.273 137 K C -0.503 176.065 176.600 -0.054 0.000 1.111 137 K CA 0.349 56.612 56.287 -0.041 0.000 0.803 137 K CB -1.039 31.448 32.500 -0.022 0.000 1.226 137 K HN 0.131 nan 8.250 nan 0.000 0.485 138 I N 1.241 121.757 120.570 -0.090 0.000 2.354 138 I HA 0.177 4.334 4.170 -0.021 0.000 0.292 138 I C 0.975 177.014 176.117 -0.130 0.000 0.989 138 I CA -0.454 60.775 61.300 -0.119 0.000 1.188 138 I CB 1.342 39.236 38.000 -0.176 0.000 1.342 138 I HN 0.206 nan 8.210 nan 0.000 0.457 139 T N 4.328 118.826 114.554 -0.093 0.000 2.909 139 T HA 0.696 5.034 4.350 -0.021 0.000 0.289 139 T C -0.092 174.566 174.700 -0.069 0.000 1.005 139 T CA -0.594 61.464 62.100 -0.071 0.000 1.084 139 T CB 1.692 70.547 68.868 -0.022 0.000 0.975 139 T HN 0.492 nan 8.240 nan 0.000 0.509 140 V N -0.634 119.242 119.914 -0.062 0.000 3.078 140 V HA 0.828 4.935 4.120 -0.021 0.000 0.311 140 V C -0.426 175.652 176.094 -0.027 0.000 1.138 140 V CA -0.863 61.429 62.300 -0.012 0.000 1.007 140 V CB 1.860 33.675 31.823 -0.013 0.000 1.045 140 V HN 1.006 nan 8.190 nan 0.000 0.432 141 T N 2.364 116.906 114.554 -0.020 0.000 2.824 141 T HA 0.696 5.033 4.350 -0.021 0.000 0.280 141 T C -0.532 174.126 174.700 -0.069 0.000 0.995 141 T CA -0.316 61.768 62.100 -0.028 0.000 1.009 141 T CB 1.523 70.400 68.868 0.014 0.000 0.955 141 T HN 0.756 nan 8.240 nan 0.000 0.452 142 V N 2.382 122.270 119.914 -0.044 0.000 2.459 142 V HA 0.770 4.878 4.120 -0.021 0.000 0.295 142 V C 0.516 176.638 176.094 0.046 0.000 1.029 142 V CA -0.628 61.647 62.300 -0.042 0.000 0.874 142 V CB 1.834 33.617 31.823 -0.067 0.000 0.985 142 V HN 1.029 nan 8.190 nan 0.000 0.438 143 G N 4.671 113.539 108.800 0.113 0.000 2.470 143 G HA2 0.783 4.731 3.960 -0.021 0.000 0.320 143 G HA3 0.783 4.731 3.960 -0.021 0.000 0.320 143 G C -1.207 173.803 174.900 0.184 0.000 1.245 143 G CA -0.459 44.744 45.100 0.173 0.000 0.935 143 G HN 0.580 nan 8.290 nan 0.000 0.476 144 I N 1.216 121.877 120.570 0.152 0.000 2.545 144 I HA 0.701 4.859 4.170 -0.021 0.000 0.292 144 I C 0.134 176.325 176.117 0.123 0.000 1.040 144 I CA -0.466 60.938 61.300 0.174 0.000 1.068 144 I CB 2.369 40.480 38.000 0.185 0.000 1.251 144 I HN 0.606 nan 8.210 nan 0.000 0.424 145 S N 3.302 119.133 115.700 0.219 0.000 2.680 145 S HA 0.251 4.708 4.470 -0.021 0.000 0.276 145 S C 0.342 175.142 174.600 0.334 0.000 1.189 145 S CA -0.582 57.724 58.200 0.176 0.000 0.909 145 S CB 1.245 64.543 63.200 0.163 0.000 1.227 145 S HN 0.676 nan 8.310 nan 0.000 0.501 146 K N 0.450 121.003 120.400 0.255 0.000 2.057 146 K HA -0.056 4.251 4.320 -0.021 0.000 0.207 146 K C 0.404 177.204 176.600 0.333 0.000 1.049 146 K CA 2.127 58.536 56.287 0.204 0.000 0.931 146 K CB -0.265 32.218 32.500 -0.028 0.000 0.714 146 K HN 0.601 nan 8.250 nan 0.000 0.440 147 N N -2.375 116.553 118.700 0.380 0.000 3.157 147 N HA 0.145 4.873 4.740 -0.021 0.000 0.291 147 N C -0.318 175.385 175.510 0.321 0.000 1.515 147 N CA -0.841 52.438 53.050 0.381 0.000 0.807 147 N CB 0.697 39.476 38.487 0.487 0.000 1.672 147 N HN -0.306 nan 8.380 nan 0.000 0.592 148 K N -0.518 120.038 120.400 0.261 0.000 2.032 148 K HA -0.064 4.243 4.320 -0.021 0.000 0.209 148 K C 1.493 178.140 176.600 0.078 0.000 1.048 148 K CA 1.736 58.101 56.287 0.130 0.000 0.927 148 K CB -0.497 31.874 32.500 -0.215 0.000 0.712 148 K HN 0.341 nan 8.250 nan 0.000 0.441 149 V N 0.636 120.513 119.914 -0.062 0.000 2.332 149 V HA -0.249 3.859 4.120 -0.021 0.000 0.248 149 V C 1.945 177.834 176.094 -0.342 0.000 1.055 149 V CA 1.827 63.925 62.300 -0.337 0.000 1.038 149 V CB -0.539 30.839 31.823 -0.740 0.000 0.651 149 V HN 0.217 nan 8.190 nan 0.000 0.450 150 F N 0.258 120.213 119.950 0.008 0.000 2.293 150 F HA 0.057 4.572 4.527 -0.020 0.000 0.297 150 F C 2.424 178.245 175.800 0.035 0.000 1.089 150 F CA 0.886 58.890 58.000 0.007 0.000 1.377 150 F CB -0.560 38.446 39.000 0.008 0.000 1.051 150 F HN 0.073 nan 8.300 nan 0.000 0.511 151 A N 0.203 123.164 122.820 0.235 0.000 1.902 151 A HA -0.234 4.073 4.320 -0.021 0.000 0.217 151 A C 2.235 179.899 177.584 0.133 0.000 1.181 151 A CA 1.834 54.006 52.037 0.225 0.000 0.623 151 A CB -0.648 18.540 19.000 0.315 0.000 0.818 151 A HN 0.323 nan 8.150 nan 0.000 0.443 152 K N -0.330 120.023 120.400 -0.078 0.000 2.025 152 K HA -0.058 4.250 4.320 -0.021 0.000 0.207 152 K C 1.842 178.414 176.600 -0.047 0.000 1.049 152 K CA 1.502 57.600 56.287 -0.315 0.000 0.933 152 K CB -0.318 31.890 32.500 -0.487 0.000 0.714 152 K HN 0.476 nan 8.250 nan 0.000 0.438 153 I N 1.218 121.773 120.570 -0.024 0.000 2.315 153 I HA -0.296 3.861 4.170 -0.021 0.000 0.251 153 I C 2.413 178.579 176.117 0.083 0.000 1.125 153 I CA 1.170 62.488 61.300 0.029 0.000 1.392 153 I CB -0.294 37.739 38.000 0.054 0.000 1.065 153 I HN 0.283 nan 8.210 nan 0.000 0.424 154 A N 0.617 123.505 122.820 0.114 0.000 1.873 154 A HA -0.113 4.195 4.320 -0.021 0.000 0.215 154 A C 2.547 180.200 177.584 0.115 0.000 1.186 154 A CA 1.667 53.770 52.037 0.111 0.000 0.616 154 A CB -0.789 18.282 19.000 0.118 0.000 0.823 154 A HN 0.412 nan 8.150 nan 0.000 0.442 155 A N -0.286 122.633 122.820 0.165 0.000 1.972 155 A HA -0.148 4.159 4.320 -0.021 0.000 0.219 155 A C 1.714 179.378 177.584 0.134 0.000 1.169 155 A CA 1.941 54.084 52.037 0.175 0.000 0.635 155 A CB -0.603 18.590 19.000 0.321 0.000 0.810 155 A HN 0.445 nan 8.150 nan 0.000 0.446 156 D N -0.615 119.855 120.400 0.117 0.000 2.178 156 D HA -0.098 4.529 4.640 -0.021 0.000 0.201 156 D C 1.984 178.330 176.300 0.077 0.000 0.980 156 D CA 1.310 55.364 54.000 0.090 0.000 0.842 156 D CB -0.164 40.671 40.800 0.058 0.000 0.948 156 D HN 0.521 nan 8.370 nan 0.000 0.472 157 M N -0.705 118.937 119.600 0.070 0.000 2.394 157 M HA 0.126 4.594 4.480 -0.021 0.000 0.266 157 M C 1.908 178.239 176.300 0.052 0.000 1.098 157 M CA 0.649 55.982 55.300 0.055 0.000 1.149 157 M CB 0.256 32.884 32.600 0.047 0.000 1.369 157 M HN -0.068 nan 8.290 nan 0.000 0.450 158 A N 0.473 123.328 122.820 0.058 0.000 2.238 158 A HA 0.085 4.392 4.320 -0.021 0.000 0.208 158 A C 0.730 178.335 177.584 0.035 0.000 1.177 158 A CA 0.194 52.259 52.037 0.047 0.000 0.804 158 A CB -0.317 18.715 19.000 0.053 0.000 0.823 158 A HN 0.288 nan 8.150 nan 0.000 0.482 159 K N 1.231 121.663 120.400 0.052 0.000 2.258 159 K HA 0.293 4.600 4.320 -0.021 0.000 0.264 159 K C -2.225 174.371 176.600 -0.006 0.000 1.007 159 K CA -1.267 55.044 56.287 0.041 0.000 0.941 159 K CB 0.489 33.063 32.500 0.123 0.000 0.966 159 K HN 0.268 nan 8.250 nan 0.000 0.480 160 P HA 0.083 nan 4.420 nan 0.000 0.287 160 P C -0.868 176.360 177.300 -0.119 0.000 1.296 160 P CA -0.534 62.428 63.100 -0.229 0.000 0.811 160 P CB 0.321 31.581 31.700 -0.734 0.000 1.211 161 N N -1.080 117.575 118.700 -0.075 0.000 2.725 161 N HA -0.148 4.580 4.740 -0.021 0.000 0.280 161 N C -0.132 175.357 175.510 -0.034 0.000 1.017 161 N CA 1.252 54.275 53.050 -0.044 0.000 0.813 161 N CB -1.181 37.280 38.487 -0.042 0.000 0.931 161 N HN 0.788 nan 8.380 nan 0.000 0.570 162 G N 0.160 108.948 108.800 -0.020 0.000 3.086 162 G HA2 0.786 4.734 3.960 -0.021 0.000 0.282 162 G HA3 0.786 4.734 3.960 -0.021 0.000 0.282 162 G C -1.128 173.774 174.900 0.003 0.000 1.343 162 G CA -0.418 44.681 45.100 -0.002 0.000 0.895 162 G HN 0.602 nan 8.290 nan 0.000 0.557 163 I N -0.575 120.018 120.570 0.039 0.000 2.710 163 I HA 0.646 4.803 4.170 -0.021 0.000 0.290 163 I C -1.743 174.452 176.117 0.130 0.000 1.318 163 I CA -0.762 60.571 61.300 0.055 0.000 1.045 163 I CB 2.108 40.102 38.000 -0.010 0.000 1.307 163 I HN 0.559 nan 8.210 nan 0.000 0.424 164 K N 6.257 126.729 120.400 0.121 0.000 2.523 164 K HA 0.681 4.988 4.320 -0.021 0.000 0.257 164 K C -2.160 174.491 176.600 0.085 0.000 0.932 164 K CA -0.628 55.724 56.287 0.109 0.000 0.812 164 K CB 2.583 35.123 32.500 0.067 0.000 1.326 164 K HN 0.404 nan 8.250 nan 0.000 0.433 165 V N 4.942 124.871 119.914 0.026 0.000 2.409 165 V HA 0.443 4.551 4.120 -0.021 0.000 0.291 165 V C -0.139 175.844 176.094 -0.185 0.000 1.020 165 V CA -0.752 61.494 62.300 -0.091 0.000 0.848 165 V CB 1.427 33.172 31.823 -0.130 0.000 0.990 165 V HN 0.665 nan 8.190 nan 0.000 0.430 166 I N 5.117 125.552 120.570 -0.225 0.000 2.307 166 I HA 0.263 4.421 4.170 -0.021 0.000 0.287 166 I C -0.022 175.853 176.117 -0.403 0.000 1.054 166 I CA -0.538 60.626 61.300 -0.227 0.000 1.218 166 I CB 1.118 39.042 38.000 -0.126 0.000 1.398 166 I HN 0.778 nan 8.210 nan 0.000 0.475 167 D N 4.174 124.331 120.400 -0.406 0.000 2.357 167 D HA 0.003 4.630 4.640 -0.021 0.000 0.242 167 D C 0.777 176.952 176.300 -0.209 0.000 1.153 167 D CA -0.426 53.328 54.000 -0.409 0.000 0.918 167 D CB 0.843 41.516 40.800 -0.211 0.000 1.181 167 D HN 0.344 nan 8.370 nan 0.000 0.435 168 D N 0.627 120.991 120.400 -0.059 0.000 2.239 168 D HA -0.211 4.416 4.640 -0.021 0.000 0.202 168 D C 1.325 177.559 176.300 -0.110 0.000 0.993 168 D CA 1.376 55.331 54.000 -0.075 0.000 0.874 168 D CB 0.137 40.939 40.800 0.004 0.000 0.922 168 D HN 0.650 nan 8.370 nan 0.000 0.464 169 E N 0.995 121.142 120.200 -0.088 0.000 2.015 169 E HA -0.144 4.194 4.350 -0.021 0.000 0.191 169 E C 1.965 178.495 176.600 -0.116 0.000 0.991 169 E CA 0.539 56.889 56.400 -0.083 0.000 0.802 169 E CB -0.239 29.424 29.700 -0.061 0.000 0.759 169 E HN 0.262 nan 8.360 nan 0.000 0.447 170 E N 1.075 121.192 120.200 -0.137 0.000 2.472 170 E HA -0.128 4.209 4.350 -0.021 0.000 0.200 170 E C 1.648 178.120 176.600 -0.214 0.000 1.046 170 E CA 0.241 56.553 56.400 -0.146 0.000 0.871 170 E CB 0.246 29.865 29.700 -0.136 0.000 0.806 170 E HN 0.066 nan 8.360 nan 0.000 0.533 171 V N 1.261 121.000 119.914 -0.290 0.000 2.256 171 V HA -0.206 3.901 4.120 -0.021 0.000 0.240 171 V C 2.225 178.137 176.094 -0.303 0.000 1.036 171 V CA 1.474 63.483 62.300 -0.483 0.000 1.008 171 V CB -0.381 31.109 31.823 -0.555 0.000 0.648 171 V HN 0.179 nan 8.190 nan 0.000 0.453 172 K N 0.169 120.450 120.400 -0.198 0.000 2.173 172 K HA -0.211 4.096 4.320 -0.021 0.000 0.207 172 K C 2.102 178.649 176.600 -0.088 0.000 1.046 172 K CA 1.383 57.602 56.287 -0.113 0.000 0.929 172 K CB -0.449 32.003 32.500 -0.081 0.000 0.720 172 K HN 0.348 nan 8.250 nan 0.000 0.453 173 R N 0.776 121.217 120.500 -0.098 0.000 2.056 173 R HA -0.042 4.285 4.340 -0.021 0.000 0.220 173 R C 2.360 178.625 176.300 -0.058 0.000 1.187 173 R CA 0.792 56.851 56.100 -0.068 0.000 0.932 173 R CB -0.725 29.534 30.300 -0.068 0.000 0.821 173 R HN 0.057 nan 8.270 nan 0.000 0.449 174 L N 1.915 123.094 121.223 -0.073 0.000 2.171 174 L HA -0.226 4.101 4.340 -0.021 0.000 0.216 174 L C 2.197 179.072 176.870 0.010 0.000 1.084 174 L CA 1.580 56.400 54.840 -0.033 0.000 0.771 174 L CB -0.387 41.646 42.059 -0.042 0.000 0.890 174 L HN 0.361 nan 8.230 nan 0.000 0.437 175 I N -0.625 119.941 120.570 -0.007 0.000 2.502 175 I HA -0.326 3.832 4.170 -0.021 0.000 0.258 175 I C 2.354 178.487 176.117 0.026 0.000 1.172 175 I CA 1.729 63.055 61.300 0.044 0.000 1.430 175 I CB -0.331 37.684 38.000 0.024 0.000 1.086 175 I HN 0.489 nan 8.210 nan 0.000 0.440 176 R N -0.129 120.376 120.500 0.007 0.000 2.250 176 R HA 0.118 4.445 4.340 -0.021 0.000 0.194 176 R C 1.482 177.784 176.300 0.004 0.000 0.927 176 R CA 0.209 56.312 56.100 0.004 0.000 1.052 176 R CB -0.163 30.135 30.300 -0.004 0.000 1.055 176 R HN 0.147 nan 8.270 nan 0.000 0.537 177 E N 2.068 122.270 120.200 0.003 0.000 2.400 177 E HA 0.055 4.392 4.350 -0.021 0.000 0.195 177 E C 1.802 178.408 176.600 0.009 0.000 1.012 177 E CA 0.397 56.799 56.400 0.002 0.000 0.875 177 E CB 0.072 29.770 29.700 -0.003 0.000 0.859 177 E HN 0.350 nan 8.360 nan 0.000 0.498 178 L N -0.906 120.329 121.223 0.019 0.000 1.924 178 L HA -0.122 4.205 4.340 -0.021 0.000 0.234 178 L C 1.080 177.960 176.870 0.016 0.000 1.090 178 L CA 1.532 56.388 54.840 0.026 0.000 0.816 178 L CB -0.281 41.808 42.059 0.049 0.000 0.901 178 L HN 0.059 nan 8.230 nan 0.000 0.433 179 D N -3.863 116.546 120.400 0.014 0.000 5.043 179 D HA 0.165 4.792 4.640 -0.021 0.000 0.375 179 D C 0.178 176.480 176.300 0.003 0.000 1.792 179 D CA 0.047 54.051 54.000 0.007 0.000 1.029 179 D CB 0.135 40.937 40.800 0.005 0.000 1.492 179 D HN 0.301 nan 8.370 nan 0.000 0.657 180 I N 0.059 120.629 120.570 -0.000 0.000 4.977 180 I HA 0.110 4.268 4.170 -0.021 0.000 0.316 180 I C 1.785 177.900 176.117 -0.003 0.000 1.152 180 I CA 0.762 62.060 61.300 -0.002 0.000 1.432 180 I CB -0.828 37.172 38.000 0.001 0.000 1.711 180 I HN 0.372 nan 8.210 nan 0.000 0.519 181 A N 0.426 123.244 122.820 -0.003 0.000 2.248 181 A HA -0.101 4.207 4.320 -0.021 0.000 0.210 181 A C 1.336 178.915 177.584 -0.008 0.000 1.174 181 A CA 1.512 53.546 52.037 -0.005 0.000 0.750 181 A CB -0.463 18.534 19.000 -0.005 0.000 0.780 181 A HN 0.432 nan 8.150 nan 0.000 0.478 182 D N -1.083 119.312 120.400 -0.008 0.000 2.417 182 D HA 0.127 4.754 4.640 -0.021 0.000 0.207 182 D C -0.052 176.233 176.300 -0.025 0.000 1.075 182 D CA 0.129 54.122 54.000 -0.011 0.000 0.851 182 D CB 0.426 41.224 40.800 -0.002 0.000 0.976 182 D HN 0.121 nan 8.370 nan 0.000 0.505 183 V N 5.274 125.170 119.914 -0.029 0.000 2.446 183 V HA 0.077 4.185 4.120 -0.021 0.000 0.276 183 V C -1.929 174.149 176.094 -0.026 0.000 1.030 183 V CA -1.068 61.199 62.300 -0.055 0.000 1.033 183 V CB 0.804 32.593 31.823 -0.057 0.000 0.993 183 V HN 0.003 nan 8.190 nan 0.000 0.477 184 P HA 0.088 nan 4.420 nan 0.000 0.261 184 P C 0.794 178.075 177.300 -0.032 0.000 1.183 184 P CA 1.215 64.286 63.100 -0.049 0.000 0.761 184 P CB 0.741 32.390 31.700 -0.086 0.000 0.785 185 G N 2.878 111.630 108.800 -0.080 0.000 2.184 185 G HA2 -0.147 3.800 3.960 -0.021 0.000 0.206 185 G HA3 -0.147 3.800 3.960 -0.021 0.000 0.206 185 G C -0.123 174.719 174.900 -0.097 0.000 0.995 185 G CA -0.449 44.555 45.100 -0.161 0.000 0.651 185 G HN 0.496 nan 8.290 nan 0.000 0.511 186 I N 2.244 122.795 120.570 -0.032 0.000 2.437 186 I HA 0.569 4.726 4.170 -0.021 0.000 0.279 186 I C 1.062 177.167 176.117 -0.020 0.000 1.028 186 I CA -0.477 60.815 61.300 -0.013 0.000 1.142 186 I CB 0.376 38.388 38.000 0.019 0.000 1.266 186 I HN 0.147 nan 8.210 nan 0.000 0.461 187 G N 4.429 113.213 108.800 -0.026 0.000 2.543 187 G HA2 0.181 4.128 3.960 -0.021 0.000 0.267 187 G HA3 0.181 4.128 3.960 -0.021 0.000 0.267 187 G C 0.809 175.699 174.900 -0.017 0.000 1.406 187 G CA -0.284 44.802 45.100 -0.023 0.000 1.048 187 G HN 0.497 nan 8.290 nan 0.000 0.548 188 N N -0.411 118.279 118.700 -0.016 0.000 2.058 188 N HA -0.153 4.574 4.740 -0.021 0.000 0.191 188 N C 2.414 177.917 175.510 -0.011 0.000 1.037 188 N CA 1.821 54.864 53.050 -0.013 0.000 0.848 188 N CB -0.367 38.112 38.487 -0.013 0.000 1.021 188 N HN 0.533 nan 8.380 nan 0.000 0.422 189 I N -0.405 120.157 120.570 -0.013 0.000 2.286 189 I HA -0.108 4.049 4.170 -0.021 0.000 0.248 189 I C 1.797 177.909 176.117 -0.009 0.000 1.115 189 I CA 1.604 62.897 61.300 -0.011 0.000 1.392 189 I CB -1.065 36.927 38.000 -0.012 0.000 1.065 189 I HN -0.121 nan 8.210 nan 0.000 0.418 190 T N 0.727 115.275 114.554 -0.010 0.000 3.023 190 T HA 0.215 4.552 4.350 -0.021 0.000 0.266 190 T C 1.988 176.687 174.700 -0.002 0.000 1.093 190 T CA 1.057 63.153 62.100 -0.006 0.000 1.129 190 T CB -0.307 68.556 68.868 -0.008 0.000 0.899 190 T HN 0.568 nan 8.240 nan 0.000 0.491 191 A N 1.732 124.549 122.820 -0.004 0.000 1.854 191 A HA -0.026 4.281 4.320 -0.021 0.000 0.214 191 A C 2.193 179.776 177.584 -0.002 0.000 1.192 191 A CA 1.548 53.583 52.037 -0.003 0.000 0.611 191 A CB -0.567 18.430 19.000 -0.005 0.000 0.832 191 A HN 0.394 nan 8.150 nan 0.000 0.442 192 E N 0.244 120.442 120.200 -0.004 0.000 2.204 192 E HA -0.162 4.175 4.350 -0.021 0.000 0.195 192 E C 1.901 178.499 176.600 -0.003 0.000 0.990 192 E CA 1.481 57.879 56.400 -0.004 0.000 0.821 192 E CB -0.190 29.507 29.700 -0.005 0.000 0.750 192 E HN 0.545 nan 8.360 nan 0.000 0.477 193 K N -0.247 120.151 120.400 -0.002 0.000 2.296 193 K HA -0.018 4.289 4.320 -0.021 0.000 0.200 193 K C 1.804 178.405 176.600 0.001 0.000 1.048 193 K CA 0.475 56.761 56.287 -0.001 0.000 0.966 193 K CB 0.045 32.545 32.500 -0.001 0.000 0.754 193 K HN 0.238 nan 8.250 nan 0.000 0.466 194 L N 0.504 121.729 121.223 0.002 0.000 2.131 194 L HA -0.056 4.271 4.340 -0.021 0.000 0.206 194 L C 1.925 178.796 176.870 0.002 0.000 1.087 194 L CA 1.002 55.844 54.840 0.004 0.000 0.767 194 L CB -0.077 41.986 42.059 0.006 0.000 0.917 194 L HN -0.034 nan 8.230 nan 0.000 0.441 195 K N -0.037 120.363 120.400 0.000 0.000 2.574 195 K HA -0.164 4.143 4.320 -0.021 0.000 0.193 195 K C 1.703 178.302 176.600 -0.002 0.000 1.035 195 K CA 0.453 56.739 56.287 -0.001 0.000 0.982 195 K CB 0.083 32.582 32.500 -0.002 0.000 0.795 195 K HN -0.030 nan 8.250 nan 0.000 0.491 196 K N 0.388 120.787 120.400 -0.001 0.000 2.361 196 K HA 0.046 4.354 4.320 -0.021 0.000 0.196 196 K C 1.128 177.727 176.600 -0.002 0.000 1.039 196 K CA 0.586 56.872 56.287 -0.002 0.000 1.001 196 K CB 0.353 32.852 32.500 -0.001 0.000 0.795 196 K HN -0.027 nan 8.250 nan 0.000 0.495 197 L N -1.482 119.740 121.223 -0.001 0.000 2.701 197 L HA 0.354 4.682 4.340 -0.021 0.000 0.238 197 L C 1.014 177.883 176.870 -0.002 0.000 1.106 197 L CA 0.879 55.718 54.840 -0.002 0.000 0.898 197 L CB 0.888 42.947 42.059 0.000 0.000 1.188 197 L HN 0.364 nan 8.230 nan 0.000 0.508 198 G N -0.065 108.734 108.800 -0.001 0.000 2.159 198 G HA2 -0.249 3.699 3.960 -0.021 0.000 0.256 198 G HA3 -0.249 3.699 3.960 -0.021 0.000 0.256 198 G C 0.671 175.570 174.900 -0.001 0.000 0.977 198 G CA 0.221 45.320 45.100 -0.002 0.000 0.652 198 G HN 0.153 nan 8.290 nan 0.000 0.531 199 I N 1.682 122.253 120.570 0.001 0.000 3.330 199 I HA 0.060 4.218 4.170 -0.021 0.000 0.299 199 I C 1.267 177.386 176.117 0.003 0.000 1.142 199 I CA -0.415 60.887 61.300 0.003 0.000 1.406 199 I CB -1.952 36.051 38.000 0.006 0.000 1.085 199 I HN 0.225 nan 8.210 nan 0.000 0.589 200 N N 2.629 121.330 118.700 0.001 0.000 2.297 200 N HA -0.059 4.669 4.740 -0.021 0.000 0.232 200 N C 0.046 175.558 175.510 0.002 0.000 1.311 200 N CA 0.190 53.241 53.050 0.001 0.000 0.897 200 N CB 0.478 38.966 38.487 0.000 0.000 1.137 200 N HN 0.059 nan 8.380 nan 0.000 0.449 201 K N 0.332 120.734 120.400 0.003 0.000 7.323 201 K HA -0.177 4.130 4.320 -0.021 0.000 0.689 201 K C 0.849 177.451 176.600 0.004 0.000 2.565 201 K CA 0.260 56.549 56.287 0.004 0.000 1.883 201 K CB -0.792 31.711 32.500 0.004 0.000 1.982 201 K HN 0.583 nan 8.250 nan 0.000 0.295 202 L N 2.459 123.685 121.223 0.005 0.000 2.447 202 L HA -0.167 4.161 4.340 -0.021 0.000 0.225 202 L C 1.751 178.624 176.870 0.005 0.000 1.148 202 L CA 1.598 56.437 54.840 -0.001 0.000 0.808 202 L CB -0.086 41.973 42.059 0.000 0.000 0.928 202 L HN 0.609 nan 8.230 nan 0.000 0.448 203 V N -0.657 119.262 119.914 0.008 0.000 2.500 203 V HA -0.148 3.959 4.120 -0.021 0.000 0.243 203 V C 1.442 177.539 176.094 0.006 0.000 1.039 203 V CA 1.564 63.869 62.300 0.007 0.000 1.053 203 V CB -0.139 31.687 31.823 0.005 0.000 0.695 203 V HN 0.429 nan 8.190 nan 0.000 0.463 204 D N -0.035 120.367 120.400 0.004 0.000 2.379 204 D HA -0.055 4.573 4.640 -0.021 0.000 0.243 204 D C 1.560 177.863 176.300 0.005 0.000 1.088 204 D CA 1.175 55.177 54.000 0.003 0.000 0.925 204 D CB 0.266 41.067 40.800 0.001 0.000 0.888 204 D HN 0.496 nan 8.370 nan 0.000 0.529 205 T N -0.669 113.889 114.554 0.008 0.000 3.054 205 T HA 0.168 4.506 4.350 -0.021 0.000 0.255 205 T C 1.770 176.482 174.700 0.019 0.000 1.035 205 T CA -0.156 61.951 62.100 0.013 0.000 0.941 205 T CB 0.163 69.038 68.868 0.011 0.000 1.026 205 T HN 0.034 nan 8.240 nan 0.000 0.533 206 L N 0.913 122.146 121.223 0.016 0.000 2.162 206 L HA 0.076 4.404 4.340 -0.021 0.000 0.205 206 L C 2.913 179.794 176.870 0.019 0.000 1.086 206 L CA 1.250 56.103 54.840 0.021 0.000 0.778 206 L CB -0.325 41.743 42.059 0.016 0.000 0.928 206 L HN 0.315 nan 8.230 nan 0.000 0.446 207 S N 0.073 115.778 115.700 0.008 0.000 2.329 207 S HA -0.013 4.444 4.470 -0.021 0.000 0.215 207 S C 1.159 175.752 174.600 -0.011 0.000 1.031 207 S CA 0.022 58.222 58.200 -0.001 0.000 0.985 207 S CB -0.568 62.629 63.200 -0.005 0.000 0.917 207 S HN 0.025 nan 8.310 nan 0.000 0.441 208 I N 2.753 123.315 120.570 -0.012 0.000 3.141 208 I HA 0.161 4.318 4.170 -0.021 0.000 0.295 208 I C 0.815 176.906 176.117 -0.043 0.000 1.252 208 I CA 0.088 61.373 61.300 -0.026 0.000 1.406 208 I CB -0.515 37.477 38.000 -0.014 0.000 1.333 208 I HN 0.378 nan 8.210 nan 0.000 0.594 209 E N 2.788 122.930 120.200 -0.096 0.000 2.318 209 E HA 0.209 4.546 4.350 -0.021 0.000 0.265 209 E C 0.113 176.630 176.600 -0.139 0.000 1.069 209 E CA -0.398 55.874 56.400 -0.213 0.000 0.893 209 E CB 0.471 29.974 29.700 -0.329 0.000 1.076 209 E HN 0.315 nan 8.360 nan 0.000 0.414 210 F N 0.719 120.674 119.950 0.008 0.000 2.726 210 F HA 0.356 4.871 4.527 -0.021 0.000 0.296 210 F C -0.140 175.665 175.800 0.009 0.000 1.250 210 F CA -0.139 57.867 58.000 0.010 0.000 1.434 210 F CB -0.209 38.799 39.000 0.012 0.000 1.043 210 F HN 0.271 nan 8.300 nan 0.000 0.508 211 D N 0.204 120.604 120.400 -0.000 0.000 2.680 211 D HA 0.008 4.635 4.640 -0.021 0.000 0.295 211 D C 1.753 178.060 176.300 0.011 0.000 1.097 211 D CA 0.417 54.432 54.000 0.024 0.000 0.952 211 D CB 0.100 40.855 40.800 -0.075 0.000 1.491 211 D HN 0.234 nan 8.370 nan 0.000 0.486 212 K N 0.452 120.837 120.400 -0.025 0.000 2.365 212 K HA 0.080 4.387 4.320 -0.021 0.000 0.199 212 K C 1.423 178.028 176.600 0.008 0.000 1.045 212 K CA 0.626 56.905 56.287 -0.013 0.000 0.962 212 K CB 0.465 32.947 32.500 -0.030 0.000 0.759 212 K HN 0.066 nan 8.250 nan 0.000 0.469 213 L N 1.852 123.090 121.223 0.026 0.000 2.262 213 L HA 0.077 4.405 4.340 -0.021 0.000 0.197 213 L C 2.237 179.140 176.870 0.055 0.000 1.073 213 L CA 1.315 56.180 54.840 0.041 0.000 0.800 213 L CB -0.205 41.888 42.059 0.056 0.000 0.987 213 L HN -0.011 nan 8.230 nan 0.000 0.470 214 K N -0.534 119.916 120.400 0.084 0.000 2.442 214 K HA -0.107 4.201 4.320 -0.021 0.000 0.199 214 K C 1.391 178.024 176.600 0.056 0.000 1.044 214 K CA 1.272 57.609 56.287 0.084 0.000 0.941 214 K CB -0.331 32.246 32.500 0.129 0.000 0.759 214 K HN 0.487 nan 8.250 nan 0.000 0.472 215 G N -0.177 108.649 108.800 0.044 0.000 3.088 215 G HA2 0.035 3.982 3.960 -0.021 0.000 0.217 215 G HA3 0.035 3.982 3.960 -0.021 0.000 0.217 215 G C 1.083 175.995 174.900 0.019 0.000 1.159 215 G CA -0.282 44.835 45.100 0.028 0.000 0.760 215 G HN 0.117 nan 8.290 nan 0.000 0.550 216 M N -0.505 119.108 119.600 0.022 0.000 3.058 216 M HA 0.411 4.878 4.480 -0.021 0.000 0.242 216 M C 2.145 178.454 176.300 0.015 0.000 1.512 216 M CA 0.668 55.977 55.300 0.015 0.000 1.274 216 M CB -0.134 32.475 32.600 0.014 0.000 1.179 216 M HN 0.134 nan 8.290 nan 0.000 0.573 217 I N -0.301 120.282 120.570 0.022 0.000 2.867 217 I HA 0.215 4.373 4.170 -0.021 0.000 0.265 217 I C 0.866 176.993 176.117 0.017 0.000 1.162 217 I CA 0.472 61.784 61.300 0.019 0.000 1.471 217 I CB 0.280 38.298 38.000 0.031 0.000 1.123 217 I HN 0.429 nan 8.210 nan 0.000 0.440 218 G N 1.116 109.932 108.800 0.027 0.000 2.515 218 G HA2 -0.164 3.784 3.960 -0.021 0.000 0.686 218 G HA3 -0.164 3.784 3.960 -0.021 0.000 0.686 218 G C 0.216 175.136 174.900 0.035 0.000 1.274 218 G CA -0.084 45.030 45.100 0.023 0.000 0.874 218 G HN 0.206 nan 8.290 nan 0.000 0.631 219 E N 0.083 120.301 120.200 0.030 0.000 2.077 219 E HA -0.095 4.242 4.350 -0.021 0.000 0.193 219 E C 2.729 179.347 176.600 0.030 0.000 0.989 219 E CA 2.042 58.461 56.400 0.031 0.000 0.800 219 E CB -0.209 29.500 29.700 0.015 0.000 0.746 219 E HN 1.033 nan 8.360 nan 0.000 0.452 220 A N 1.569 124.400 122.820 0.017 0.000 1.865 220 A HA -0.205 4.102 4.320 -0.021 0.000 0.217 220 A C 2.080 179.690 177.584 0.043 0.000 1.191 220 A CA 1.810 53.856 52.037 0.014 0.000 0.623 220 A CB -0.407 18.582 19.000 -0.019 0.000 0.826 220 A HN 0.154 nan 8.150 nan 0.000 0.444 221 K N -0.568 119.853 120.400 0.036 0.000 2.432 221 K HA 0.153 4.460 4.320 -0.021 0.000 0.196 221 K C 2.058 178.745 176.600 0.145 0.000 1.038 221 K CA 0.574 56.912 56.287 0.086 0.000 0.986 221 K CB -0.123 32.401 32.500 0.039 0.000 0.782 221 K HN 0.480 nan 8.250 nan 0.000 0.485 222 A N 1.875 124.756 122.820 0.101 0.000 1.843 222 A HA -0.095 4.213 4.320 -0.021 0.000 0.213 222 A C 1.784 179.427 177.584 0.097 0.000 1.202 222 A CA 1.040 53.136 52.037 0.098 0.000 0.607 222 A CB -0.173 18.883 19.000 0.093 0.000 0.847 222 A HN 0.095 nan 8.150 nan 0.000 0.445 223 K N -1.699 118.750 120.400 0.082 0.000 2.442 223 K HA -0.151 4.156 4.320 -0.021 0.000 0.199 223 K C 1.599 178.274 176.600 0.126 0.000 1.044 223 K CA 1.391 57.720 56.287 0.070 0.000 0.941 223 K CB -0.229 32.298 32.500 0.046 0.000 0.759 223 K HN 0.673 nan 8.250 nan 0.000 0.472 224 Y N 0.941 121.249 120.300 0.013 0.000 2.226 224 Y HA -0.052 4.486 4.550 -0.020 0.000 0.275 224 Y C 1.871 177.757 175.900 -0.024 0.000 1.087 224 Y CA 0.860 58.959 58.100 -0.001 0.000 1.086 224 Y CB -0.580 37.858 38.460 -0.038 0.000 1.026 224 Y HN -0.199 nan 8.280 nan 0.000 0.484 225 L N -0.040 121.130 121.223 -0.089 0.000 2.151 225 L HA -0.299 4.028 4.340 -0.021 0.000 0.215 225 L C 2.200 178.981 176.870 -0.147 0.000 1.084 225 L CA 1.357 56.082 54.840 -0.191 0.000 0.764 225 L CB -0.616 41.450 42.059 0.012 0.000 0.891 225 L HN 0.362 nan 8.230 nan 0.000 0.435 226 I N -1.187 119.351 120.570 -0.053 0.000 2.235 226 I HA -0.229 3.929 4.170 -0.021 0.000 0.241 226 I C 2.718 178.824 176.117 -0.020 0.000 1.085 226 I CA 1.371 62.665 61.300 -0.011 0.000 1.378 226 I CB -0.654 37.371 38.000 0.043 0.000 1.076 226 I HN 0.100 nan 8.210 nan 0.000 0.415 227 S N 0.134 115.827 115.700 -0.012 0.000 2.423 227 S HA -0.204 4.254 4.470 -0.021 0.000 0.238 227 S C 2.046 176.669 174.600 0.038 0.000 1.028 227 S CA 1.434 59.656 58.200 0.037 0.000 1.000 227 S CB -0.360 62.901 63.200 0.102 0.000 0.797 227 S HN 0.333 nan 8.310 nan 0.000 0.487 228 L N 0.642 121.809 121.223 -0.094 0.000 1.993 228 L HA 0.005 4.332 4.340 -0.021 0.000 0.206 228 L C 2.997 179.899 176.870 0.052 0.000 1.074 228 L CA 1.231 56.022 54.840 -0.081 0.000 0.746 228 L CB -0.935 40.915 42.059 -0.349 0.000 0.896 228 L HN 0.391 nan 8.230 nan 0.000 0.435 229 A N 0.070 122.893 122.820 0.005 0.000 2.032 229 A HA -0.218 4.090 4.320 -0.021 0.000 0.221 229 A C 2.176 179.784 177.584 0.040 0.000 1.165 229 A CA 1.572 53.629 52.037 0.034 0.000 0.645 229 A CB -0.575 18.432 19.000 0.011 0.000 0.807 229 A HN 0.381 nan 8.150 nan 0.000 0.453 230 R N -0.791 119.735 120.500 0.042 0.000 2.335 230 R HA 0.038 4.366 4.340 -0.021 0.000 0.223 230 R C -0.000 176.334 176.300 0.057 0.000 0.940 230 R CA 0.373 56.500 56.100 0.044 0.000 1.086 230 R CB -0.054 30.272 30.300 0.044 0.000 1.073 230 R HN 0.403 nan 8.270 nan 0.000 0.504 231 D N 1.687 122.135 120.400 0.081 0.000 2.733 231 D HA -0.199 4.428 4.640 -0.021 0.000 0.232 231 D C -0.267 176.099 176.300 0.111 0.000 1.161 231 D CA 1.148 55.207 54.000 0.098 0.000 0.653 231 D CB -0.580 40.232 40.800 0.021 0.000 1.052 231 D HN 0.519 nan 8.370 nan 0.000 0.424 232 E N -1.133 119.146 120.200 0.131 0.000 2.562 232 E HA 0.005 4.342 4.350 -0.021 0.000 0.214 232 E C 0.319 177.002 176.600 0.139 0.000 0.979 232 E CA -0.556 55.915 56.400 0.118 0.000 1.002 232 E CB 0.467 30.212 29.700 0.075 0.000 1.048 232 E HN 0.416 nan 8.360 nan 0.000 0.488 233 Y N 2.296 122.636 120.300 0.067 0.000 2.620 233 Y HA 0.046 4.583 4.550 -0.022 0.000 0.330 233 Y C -0.367 175.592 175.900 0.098 0.000 1.186 233 Y CA 0.238 58.366 58.100 0.046 0.000 1.467 233 Y CB 0.321 38.774 38.460 -0.012 0.000 1.262 233 Y HN -0.133 nan 8.280 nan 0.000 0.550 234 N N 4.168 122.384 118.700 -0.806 0.000 2.969 234 N HA 0.125 4.853 4.740 -0.021 0.000 0.230 234 N C -2.220 172.926 175.510 -0.606 0.000 1.397 234 N CA -0.370 52.328 53.050 -0.586 0.000 0.762 234 N CB 0.349 38.712 38.487 -0.208 0.000 1.495 234 N HN 0.485 nan 8.380 nan 0.000 0.583 235 E N 2.554 122.291 120.200 -0.771 0.000 2.156 235 E HA 0.388 4.726 4.350 -0.021 0.000 0.279 235 E C -2.185 174.301 176.600 -0.190 0.000 0.965 235 E CA -1.738 54.450 56.400 -0.354 0.000 0.789 235 E CB 1.367 30.957 29.700 -0.184 0.000 1.098 235 E HN 0.463 nan 8.360 nan 0.000 0.397 236 P HA 0.167 nan 4.420 nan 0.000 0.273 236 P C -0.217 177.048 177.300 -0.059 0.000 1.250 236 P CA -0.467 62.586 63.100 -0.079 0.000 0.793 236 P CB 0.820 32.482 31.700 -0.064 0.000 1.011 237 I N 1.920 122.476 120.570 -0.024 0.000 2.297 237 I HA 0.215 4.372 4.170 -0.021 0.000 0.291 237 I C 1.146 177.270 176.117 0.012 0.000 1.033 237 I CA -0.084 61.215 61.300 -0.002 0.000 1.253 237 I CB 0.049 38.083 38.000 0.057 0.000 1.396 237 I HN 0.270 nan 8.210 nan 0.000 0.476 238 R N 3.050 123.555 120.500 0.007 0.000 2.832 238 R HA 0.486 4.813 4.340 -0.021 0.000 0.271 238 R C 0.855 177.176 176.300 0.035 0.000 0.996 238 R CA -0.346 55.764 56.100 0.017 0.000 0.977 238 R CB 0.218 30.521 30.300 0.005 0.000 1.168 238 R HN 0.605 nan 8.270 nan 0.000 0.482 239 T N -1.499 113.077 114.554 0.037 0.000 2.803 239 T HA -0.162 4.176 4.350 -0.021 0.000 0.269 239 T C 0.530 175.259 174.700 0.048 0.000 1.052 239 T CA 0.827 62.954 62.100 0.046 0.000 1.136 239 T CB -0.192 68.698 68.868 0.037 0.000 0.864 239 T HN 0.804 nan 8.240 nan 0.000 0.467 240 R N -0.616 119.908 120.500 0.041 0.000 1.181 240 R HA -0.062 4.266 4.340 -0.021 0.000 0.422 240 R C -1.661 174.667 176.300 0.047 0.000 1.335 240 R CA 0.310 56.436 56.100 0.044 0.000 1.047 240 R CB -1.073 29.259 30.300 0.054 0.000 3.189 240 R HN 0.323 nan 8.270 nan 0.000 0.504 241 V N 4.977 124.922 119.914 0.051 0.000 2.628 241 V HA 0.508 4.616 4.120 -0.021 0.000 0.306 241 V C 0.392 176.541 176.094 0.092 0.000 1.045 241 V CA -0.807 61.532 62.300 0.065 0.000 0.905 241 V CB 1.760 33.623 31.823 0.068 0.000 0.997 241 V HN 0.598 nan 8.190 nan 0.000 0.436 242 R N 3.345 123.911 120.500 0.110 0.000 2.484 242 R HA 0.192 4.519 4.340 -0.021 0.000 0.293 242 R C 0.916 177.400 176.300 0.307 0.000 1.023 242 R CA 0.315 56.516 56.100 0.168 0.000 1.037 242 R CB 0.403 30.779 30.300 0.126 0.000 0.951 242 R HN 0.546 nan 8.270 nan 0.000 0.418 243 K N 0.901 121.434 120.400 0.223 0.000 2.354 243 K HA 0.163 4.470 4.320 -0.021 0.000 0.194 243 K C -0.230 176.383 176.600 0.021 0.000 1.038 243 K CA 0.361 56.715 56.287 0.111 0.000 1.052 243 K CB 0.417 32.922 32.500 0.009 0.000 0.861 243 K HN 0.650 nan 8.250 nan 0.000 0.535 244 S N -0.021 115.823 115.700 0.240 0.000 2.542 244 S HA 0.615 5.073 4.470 -0.021 0.000 0.276 244 S C -1.047 173.754 174.600 0.335 0.000 1.148 244 S CA -1.016 57.334 58.200 0.250 0.000 0.886 244 S CB 1.111 64.344 63.200 0.055 0.000 1.109 244 S HN -0.054 nan 8.310 nan 0.000 0.458 245 I N 1.346 122.163 120.570 0.412 0.000 2.608 245 I HA 0.918 5.076 4.170 -0.021 0.000 0.295 245 I C 0.564 176.847 176.117 0.276 0.000 1.049 245 I CA 0.129 61.599 61.300 0.283 0.000 1.063 245 I CB 2.037 40.171 38.000 0.223 0.000 1.248 245 I HN 1.193 nan 8.210 nan 0.000 0.424 246 G N 3.403 112.319 108.800 0.194 0.000 2.608 246 G HA2 0.787 4.735 3.960 -0.021 0.000 0.291 246 G HA3 0.787 4.735 3.960 -0.021 0.000 0.291 246 G C -1.941 173.039 174.900 0.133 0.000 1.425 246 G CA -0.763 44.428 45.100 0.152 0.000 0.787 246 G HN 0.491 nan 8.290 nan 0.000 0.484 247 R N -0.747 119.818 120.500 0.108 0.000 2.584 247 R HA 0.769 5.097 4.340 -0.021 0.000 0.276 247 R C -1.934 174.408 176.300 0.071 0.000 1.046 247 R CA -0.677 55.486 56.100 0.105 0.000 0.906 247 R CB 1.695 32.078 30.300 0.138 0.000 1.215 247 R HN 0.822 nan 8.270 nan 0.000 0.449 248 I N 4.779 125.387 120.570 0.063 0.000 2.644 248 I HA 0.642 4.799 4.170 -0.021 0.000 0.291 248 I C -1.412 174.729 176.117 0.040 0.000 1.180 248 I CA -0.852 60.472 61.300 0.040 0.000 1.040 248 I CB 1.982 39.995 38.000 0.022 0.000 1.255 248 I HN 0.601 nan 8.210 nan 0.000 0.422 249 V N 2.485 122.414 119.914 0.026 0.000 3.074 249 V HA 0.686 4.794 4.120 -0.021 0.000 0.314 249 V C -0.429 175.630 176.094 -0.058 0.000 1.117 249 V CA -0.356 61.954 62.300 0.017 0.000 1.014 249 V CB 1.876 33.741 31.823 0.070 0.000 1.057 249 V HN 0.712 nan 8.190 nan 0.000 0.438 250 T N 4.370 118.882 114.554 -0.070 0.000 2.806 250 T HA 0.555 4.892 4.350 -0.021 0.000 0.290 250 T C 0.027 174.555 174.700 -0.285 0.000 0.966 250 T CA -0.230 61.786 62.100 -0.139 0.000 1.060 250 T CB 0.826 69.654 68.868 -0.067 0.000 0.927 250 T HN 0.708 nan 8.240 nan 0.000 0.485 251 M N 2.681 121.996 119.600 -0.474 0.000 2.255 251 M HA 0.296 4.764 4.480 -0.021 0.000 0.336 251 M C 1.572 177.671 176.300 -0.335 0.000 1.135 251 M CA -0.801 53.998 55.300 -0.834 0.000 1.145 251 M CB 0.756 32.798 32.600 -0.931 0.000 1.473 251 M HN 0.410 nan 8.290 nan 0.000 0.462 252 K N 1.433 121.758 120.400 -0.125 0.000 2.286 252 K HA -0.121 4.187 4.320 -0.021 0.000 0.203 252 K C 0.367 176.888 176.600 -0.131 0.000 1.045 252 K CA 1.287 57.536 56.287 -0.063 0.000 0.935 252 K CB -0.204 32.327 32.500 0.052 0.000 0.737 252 K HN 0.738 nan 8.250 nan 0.000 0.460 253 R N -0.789 119.645 120.500 -0.111 0.000 2.690 253 R HA 0.251 4.578 4.340 -0.021 0.000 0.269 253 R C -1.121 175.132 176.300 -0.078 0.000 1.037 253 R CA -0.890 55.157 56.100 -0.089 0.000 0.877 253 R CB 0.435 30.706 30.300 -0.048 0.000 1.255 253 R HN -0.295 nan 8.270 nan 0.000 0.467 254 N N 0.513 119.182 118.700 -0.051 0.000 2.344 254 N HA 0.247 4.974 4.740 -0.021 0.000 0.236 254 N C -0.616 174.877 175.510 -0.028 0.000 1.279 254 N CA 0.399 53.424 53.050 -0.043 0.000 0.882 254 N CB 0.988 39.464 38.487 -0.019 0.000 1.110 254 N HN 0.629 nan 8.380 nan 0.000 0.436 255 S N -0.605 115.079 115.700 -0.026 0.000 2.627 255 S HA 0.486 4.943 4.470 -0.021 0.000 0.268 255 S C -0.971 173.624 174.600 -0.009 0.000 1.130 255 S CA -0.748 57.447 58.200 -0.010 0.000 0.819 255 S CB 0.799 64.000 63.200 0.003 0.000 1.100 255 S HN 0.606 nan 8.310 nan 0.000 0.465 256 R N 0.884 121.384 120.500 -0.001 0.000 2.544 256 R HA 0.245 4.572 4.340 -0.021 0.000 0.426 256 R C -0.470 175.832 176.300 0.003 0.000 0.943 256 R CA -0.394 55.705 56.100 -0.001 0.000 1.162 256 R CB 0.398 30.697 30.300 -0.001 0.000 1.588 256 R HN 0.531 nan 8.270 nan 0.000 0.563 257 N N 1.986 120.691 118.700 0.008 0.000 2.439 257 N HA 0.032 4.759 4.740 -0.021 0.000 0.249 257 N C 0.883 176.397 175.510 0.008 0.000 1.003 257 N CA -0.063 52.993 53.050 0.010 0.000 0.942 257 N CB 1.491 39.988 38.487 0.016 0.000 1.115 257 N HN 0.093 nan 8.380 nan 0.000 0.505 258 L N 4.271 125.496 121.223 0.003 0.000 2.081 258 L HA -0.153 4.174 4.340 -0.021 0.000 0.212 258 L C 1.834 178.697 176.870 -0.012 0.000 1.080 258 L CA 1.789 56.626 54.840 -0.006 0.000 0.754 258 L CB -0.054 42.005 42.059 0.001 0.000 0.893 258 L HN 0.538 nan 8.230 nan 0.000 0.433 259 E N -0.383 119.818 120.200 0.002 0.000 2.106 259 E HA -0.265 4.072 4.350 -0.021 0.000 0.192 259 E C 2.065 178.664 176.600 -0.001 0.000 0.984 259 E CA 1.413 57.815 56.400 0.003 0.000 0.806 259 E CB -0.234 29.473 29.700 0.013 0.000 0.750 259 E HN 0.708 nan 8.360 nan 0.000 0.458 260 E N 0.398 120.607 120.200 0.016 0.000 2.208 260 E HA -0.076 4.261 4.350 -0.021 0.000 0.193 260 E C 1.974 178.629 176.600 0.091 0.000 0.988 260 E CA 0.411 56.835 56.400 0.040 0.000 0.828 260 E CB 0.070 29.806 29.700 0.060 0.000 0.763 260 E HN 0.207 nan 8.360 nan 0.000 0.478 261 I N 0.383 120.996 120.570 0.072 0.000 2.716 261 I HA -0.126 4.031 4.170 -0.021 0.000 0.259 261 I C 2.277 178.391 176.117 -0.005 0.000 1.172 261 I CA 0.390 61.758 61.300 0.113 0.000 1.478 261 I CB -0.081 37.936 38.000 0.029 0.000 1.104 261 I HN -0.011 nan 8.210 nan 0.000 0.439 262 K N 1.097 121.405 120.400 -0.154 0.000 2.044 262 K HA -0.183 4.124 4.320 -0.021 0.000 0.210 262 K C -0.442 175.874 176.600 -0.474 0.000 1.049 262 K CA 1.828 57.834 56.287 -0.469 0.000 0.927 262 K CB -1.177 31.073 32.500 -0.417 0.000 0.713 262 K HN 0.229 nan 8.250 nan 0.000 0.443 263 P HA -0.178 nan 4.420 nan 0.000 0.216 263 P C 0.840 178.072 177.300 -0.113 0.000 1.153 263 P CA 1.379 64.404 63.100 -0.125 0.000 0.858 263 P CB -0.024 31.529 31.700 -0.246 0.000 0.789 264 Y N -1.186 119.085 120.300 -0.049 0.000 2.163 264 Y HA -0.106 4.430 4.550 -0.023 0.000 0.288 264 Y C 2.458 178.338 175.900 -0.033 0.000 1.136 264 Y CA 0.902 58.987 58.100 -0.025 0.000 1.147 264 Y CB -1.317 37.121 38.460 -0.036 0.000 0.987 264 Y HN -0.139 nan 8.280 nan 0.000 0.509 265 L N -1.239 120.006 121.223 0.036 0.000 2.042 265 L HA -0.255 4.073 4.340 -0.021 0.000 0.210 265 L C 1.971 178.873 176.870 0.053 0.000 1.076 265 L CA 1.482 56.297 54.840 -0.042 0.000 0.749 265 L CB -0.362 41.569 42.059 -0.213 0.000 0.893 265 L HN 0.154 nan 8.230 nan 0.000 0.432 266 F N -0.031 119.972 119.950 0.089 0.000 2.293 266 F HA -0.157 4.356 4.527 -0.023 0.000 0.300 266 F C 2.742 178.581 175.800 0.066 0.000 1.086 266 F CA 1.128 59.182 58.000 0.090 0.000 1.375 266 F CB -0.874 38.290 39.000 0.272 0.000 1.045 266 F HN 0.113 nan 8.300 nan 0.000 0.516 267 R N 0.387 121.038 120.500 0.252 0.000 2.073 267 R HA -0.044 4.284 4.340 -0.021 0.000 0.229 267 R C 2.333 178.724 176.300 0.152 0.000 1.120 267 R CA 1.147 57.352 56.100 0.175 0.000 0.967 267 R CB -0.352 30.028 30.300 0.134 0.000 0.862 267 R HN 0.170 nan 8.270 nan 0.000 0.436 268 A N 0.937 123.845 122.820 0.147 0.000 1.933 268 A HA -0.109 4.199 4.320 -0.021 0.000 0.218 268 A C 2.099 179.780 177.584 0.163 0.000 1.175 268 A CA 1.182 53.300 52.037 0.136 0.000 0.628 268 A CB -0.410 18.652 19.000 0.104 0.000 0.814 268 A HN 0.352 nan 8.150 nan 0.000 0.444 269 I N -0.640 120.014 120.570 0.140 0.000 2.252 269 I HA -0.181 3.977 4.170 -0.021 0.000 0.245 269 I C 2.508 178.725 176.117 0.167 0.000 1.102 269 I CA 1.054 62.450 61.300 0.160 0.000 1.385 269 I CB -0.277 37.682 38.000 -0.068 0.000 1.064 269 I HN 0.288 nan 8.210 nan 0.000 0.414 270 E N 0.954 121.211 120.200 0.096 0.000 2.051 270 E HA -0.229 4.109 4.350 -0.021 0.000 0.192 270 E C 2.045 178.766 176.600 0.202 0.000 0.991 270 E CA 1.387 57.868 56.400 0.135 0.000 0.799 270 E CB -0.206 29.574 29.700 0.134 0.000 0.748 270 E HN 0.566 nan 8.360 nan 0.000 0.449 271 E N 0.502 120.812 120.200 0.184 0.000 2.150 271 E HA -0.100 4.237 4.350 -0.021 0.000 0.193 271 E C 2.148 178.914 176.600 0.276 0.000 0.985 271 E CA 1.259 57.780 56.400 0.201 0.000 0.814 271 E CB -0.015 29.772 29.700 0.145 0.000 0.752 271 E HN 0.189 nan 8.360 nan 0.000 0.466 272 S N 0.128 116.002 115.700 0.291 0.000 2.414 272 S HA -0.136 4.321 4.470 -0.021 0.000 0.227 272 S C 1.937 176.694 174.600 0.261 0.000 1.022 272 S CA 0.341 58.729 58.200 0.314 0.000 0.958 272 S CB -0.497 62.947 63.200 0.407 0.000 0.797 272 S HN 0.294 nan 8.310 nan 0.000 0.493 273 Y N 0.972 121.357 120.300 0.141 0.000 2.421 273 Y HA -0.038 4.504 4.550 -0.014 0.000 0.292 273 Y C 2.158 178.062 175.900 0.005 0.000 1.136 273 Y CA 1.027 59.082 58.100 -0.075 0.000 1.255 273 Y CB -0.288 38.111 38.460 -0.101 0.000 0.991 273 Y HN 0.440 nan 8.280 nan 0.000 0.552 274 Y N 0.217 120.583 120.300 0.111 0.000 2.365 274 Y HA -0.033 4.522 4.550 0.008 0.000 0.293 274 Y C 1.947 177.843 175.900 -0.007 0.000 1.119 274 Y CA 1.312 59.448 58.100 0.060 0.000 1.203 274 Y CB -0.170 38.334 38.460 0.074 0.000 1.026 274 Y HN -0.103 nan 8.280 nan 0.000 0.549 275 K N 0.303 120.679 120.400 -0.039 0.000 2.103 275 K HA -0.089 4.218 4.320 -0.021 0.000 0.204 275 K C 1.972 178.432 176.600 -0.233 0.000 1.052 275 K CA 1.423 57.626 56.287 -0.141 0.000 0.945 275 K CB -0.288 32.228 32.500 0.027 0.000 0.722 275 K HN 0.326 nan 8.250 nan 0.000 0.443 276 L N 1.050 122.121 121.223 -0.254 0.000 2.151 276 L HA -0.311 4.017 4.340 -0.021 0.000 0.215 276 L C 1.035 177.672 176.870 -0.389 0.000 1.084 276 L CA 1.067 55.673 54.840 -0.390 0.000 0.764 276 L CB -0.803 40.905 42.059 -0.586 0.000 0.891 276 L HN 0.419 nan 8.230 nan 0.000 0.435 277 D N -0.341 119.852 120.400 -0.345 0.000 3.393 277 D HA -0.316 4.312 4.640 -0.021 0.000 0.178 277 D C 1.226 177.377 176.300 -0.248 0.000 1.201 277 D CA 2.239 56.065 54.000 -0.290 0.000 1.086 277 D CB -0.556 40.087 40.800 -0.262 0.000 0.568 277 D HN 0.371 nan 8.370 nan 0.000 0.637 278 K N 0.633 120.912 120.400 -0.202 0.000 2.360 278 K HA -0.038 4.269 4.320 -0.021 0.000 0.201 278 K C 1.078 177.565 176.600 -0.187 0.000 1.046 278 K CA 0.804 56.996 56.287 -0.158 0.000 0.945 278 K CB -0.169 32.262 32.500 -0.116 0.000 0.750 278 K HN 0.202 nan 8.250 nan 0.000 0.464 279 R N 1.239 121.568 120.500 -0.286 0.000 2.570 279 R HA 0.097 4.425 4.340 -0.021 0.000 0.277 279 R C -0.309 175.844 176.300 -0.245 0.000 1.039 279 R CA 0.002 55.902 56.100 -0.334 0.000 1.065 279 R CB 0.433 30.289 30.300 -0.740 0.000 0.964 279 R HN 0.126 nan 8.270 nan 0.000 0.428 280 I N 5.823 126.355 120.570 -0.063 0.000 2.382 280 I HA 0.279 4.436 4.170 -0.021 0.000 0.285 280 I C -2.091 174.124 176.117 0.162 0.000 1.007 280 I CA -3.154 58.143 61.300 -0.005 0.000 1.142 280 I CB 1.308 39.324 38.000 0.028 0.000 1.289 280 I HN 0.417 nan 8.210 nan 0.000 0.453 281 P HA 0.326 nan 4.420 nan 0.000 0.282 281 P C -0.198 177.192 177.300 0.150 0.000 1.249 281 P CA -0.433 62.807 63.100 0.233 0.000 0.806 281 P CB 1.906 33.768 31.700 0.270 0.000 0.984 282 K N 0.544 121.014 120.400 0.118 0.000 2.380 282 K HA 0.374 4.681 4.320 -0.021 0.000 0.198 282 K C 0.548 177.260 176.600 0.187 0.000 1.070 282 K CA -0.019 56.340 56.287 0.121 0.000 1.040 282 K CB 0.975 33.525 32.500 0.082 0.000 0.903 282 K HN 0.519 nan 8.250 nan 0.000 0.549 283 A N 1.509 124.435 122.820 0.177 0.000 2.413 283 A HA 0.734 5.042 4.320 -0.021 0.000 0.307 283 A C -1.374 176.361 177.584 0.252 0.000 1.087 283 A CA -0.693 51.467 52.037 0.206 0.000 0.750 283 A CB 1.344 20.423 19.000 0.131 0.000 1.296 283 A HN 0.215 nan 8.150 nan 0.000 0.423 284 I N 0.656 121.342 120.570 0.195 0.000 2.656 284 I HA 0.627 4.785 4.170 -0.021 0.000 0.292 284 I C -1.789 174.294 176.117 -0.056 0.000 1.144 284 I CA -0.467 60.872 61.300 0.065 0.000 1.038 284 I CB 1.947 40.004 38.000 0.095 0.000 1.244 284 I HN 0.853 nan 8.210 nan 0.000 0.420 285 H N 4.753 123.747 119.070 -0.127 0.000 2.667 285 H HA 0.528 5.071 4.556 -0.022 0.000 0.353 285 H C -1.098 174.160 175.328 -0.116 0.000 1.072 285 H CA -0.308 55.688 56.048 -0.086 0.000 1.214 285 H CB 2.438 32.156 29.762 -0.072 0.000 1.600 285 H HN 0.284 nan 8.280 nan 0.000 0.527 286 V N 4.875 124.795 119.914 0.010 0.000 2.383 286 V HA 0.253 4.360 4.120 -0.021 0.000 0.275 286 V C -0.333 175.771 176.094 0.017 0.000 1.036 286 V CA -0.523 61.770 62.300 -0.012 0.000 0.889 286 V CB 1.251 33.064 31.823 -0.016 0.000 0.985 286 V HN 0.481 nan 8.190 nan 0.000 0.459 287 V N 4.383 124.298 119.914 0.000 0.000 2.483 287 V HA 0.871 4.979 4.120 -0.021 0.000 0.295 287 V C 0.244 176.333 176.094 -0.009 0.000 1.035 287 V CA -0.450 61.852 62.300 0.002 0.000 0.896 287 V CB 1.639 33.458 31.823 -0.007 0.000 0.986 287 V HN 0.972 nan 8.190 nan 0.000 0.447 288 A N 3.943 126.757 122.820 -0.009 0.000 2.398 288 A HA 0.816 5.123 4.320 -0.021 0.000 0.301 288 A C -1.059 176.514 177.584 -0.018 0.000 1.041 288 A CA -0.531 51.495 52.037 -0.018 0.000 0.711 288 A CB 1.860 20.849 19.000 -0.018 0.000 1.240 288 A HN 0.632 nan 8.150 nan 0.000 0.420 289 V N 3.243 123.142 119.914 -0.025 0.000 2.333 289 V HA 0.430 4.537 4.120 -0.021 0.000 0.274 289 V C 0.947 177.026 176.094 -0.025 0.000 1.028 289 V CA 0.014 62.300 62.300 -0.022 0.000 0.851 289 V CB 0.902 32.711 31.823 -0.023 0.000 1.000 289 V HN 1.086 nan 8.190 nan 0.000 0.456 290 T N 1.123 115.666 114.554 -0.018 0.000 2.754 290 T HA 0.163 4.501 4.350 -0.021 0.000 0.286 290 T C 1.314 176.005 174.700 -0.015 0.000 0.997 290 T CA 0.090 62.180 62.100 -0.017 0.000 0.982 290 T CB 0.692 69.553 68.868 -0.012 0.000 1.027 290 T HN 0.824 nan 8.240 nan 0.000 0.529 291 E N 0.831 121.023 120.200 -0.013 0.000 2.187 291 E HA -0.239 4.099 4.350 -0.021 0.000 0.199 291 E C 0.840 177.439 176.600 -0.003 0.000 1.004 291 E CA 1.632 58.028 56.400 -0.007 0.000 0.813 291 E CB -0.466 29.232 29.700 -0.003 0.000 0.736 291 E HN 0.859 nan 8.360 nan 0.000 0.468 292 D N 0.999 121.396 120.400 -0.004 0.000 2.460 292 D HA 0.052 4.679 4.640 -0.021 0.000 0.229 292 D C 0.155 176.452 176.300 -0.005 0.000 1.170 292 D CA -0.482 53.516 54.000 -0.003 0.000 0.827 292 D CB 0.163 40.962 40.800 -0.003 0.000 0.973 292 D HN 0.050 nan 8.370 nan 0.000 0.496 293 L N 0.907 122.126 121.223 -0.006 0.000 3.737 293 L HA -0.212 4.115 4.340 -0.021 0.000 0.418 293 L C -0.398 176.466 176.870 -0.009 0.000 1.216 293 L CA 0.576 55.412 54.840 -0.007 0.000 0.915 293 L CB -1.833 40.223 42.059 -0.005 0.000 1.834 293 L HN 0.283 nan 8.230 nan 0.000 0.943 294 D N 0.113 120.507 120.400 -0.009 0.000 2.163 294 D HA 0.450 5.077 4.640 -0.021 0.000 0.248 294 D C -0.293 176.001 176.300 -0.011 0.000 1.035 294 D CA -0.537 53.458 54.000 -0.010 0.000 0.872 294 D CB 1.469 42.264 40.800 -0.008 0.000 1.183 294 D HN 0.133 nan 8.370 nan 0.000 0.445 295 I N 4.475 125.039 120.570 -0.011 0.000 2.336 295 I HA 0.450 4.607 4.170 -0.021 0.000 0.292 295 I C -1.058 175.054 176.117 -0.009 0.000 0.991 295 I CA -0.575 60.718 61.300 -0.012 0.000 1.227 295 I CB 0.838 38.830 38.000 -0.014 0.000 1.366 295 I HN 0.238 nan 8.210 nan 0.000 0.466 296 V N 4.458 124.369 119.914 -0.005 0.000 3.001 296 V HA 0.973 5.081 4.120 -0.021 0.000 0.314 296 V C -0.423 175.678 176.094 0.012 0.000 1.099 296 V CA -0.284 62.017 62.300 0.002 0.000 0.989 296 V CB 1.446 33.269 31.823 0.000 0.000 1.040 296 V HN 0.996 nan 8.190 nan 0.000 0.434 297 S N 2.065 117.783 115.700 0.030 0.000 2.567 297 S HA 0.827 5.284 4.470 -0.021 0.000 0.270 297 S C -1.391 173.255 174.600 0.077 0.000 1.152 297 S CA -1.124 57.112 58.200 0.061 0.000 0.835 297 S CB 2.362 65.620 63.200 0.096 0.000 1.115 297 S HN 0.996 nan 8.310 nan 0.000 0.459 298 R N 0.325 120.861 120.500 0.060 0.000 2.574 298 R HA 0.789 5.116 4.340 -0.021 0.000 0.288 298 R C -0.107 176.101 176.300 -0.153 0.000 1.004 298 R CA -0.326 55.766 56.100 -0.013 0.000 0.895 298 R CB 1.699 31.985 30.300 -0.025 0.000 1.191 298 R HN 1.085 nan 8.270 nan 0.000 0.444 299 G N 0.775 109.328 108.800 -0.412 0.000 2.733 299 G HA2 0.757 4.705 3.960 -0.021 0.000 0.288 299 G HA3 0.757 4.705 3.960 -0.021 0.000 0.288 299 G C -1.367 173.256 174.900 -0.462 0.000 1.373 299 G CA -0.628 43.957 45.100 -0.859 0.000 0.895 299 G HN 0.395 nan 8.290 nan 0.000 0.479 300 R N -0.820 119.481 120.500 -0.330 0.000 2.604 300 R HA 0.589 4.916 4.340 -0.021 0.000 0.270 300 R C -1.549 174.679 176.300 -0.120 0.000 1.052 300 R CA -0.458 55.505 56.100 -0.229 0.000 0.902 300 R CB 1.888 32.035 30.300 -0.253 0.000 1.233 300 R HN 0.541 nan 8.270 nan 0.000 0.455 301 T N 4.331 118.771 114.554 -0.189 0.000 2.786 301 T HA 0.481 4.818 4.350 -0.021 0.000 0.283 301 T C -0.911 173.677 174.700 -0.185 0.000 0.992 301 T CA -0.297 61.774 62.100 -0.048 0.000 0.954 301 T CB 0.302 69.156 68.868 -0.023 0.000 0.934 301 T HN 0.245 nan 8.240 nan 0.000 0.440 302 F N 3.952 123.829 119.950 -0.121 0.000 2.397 302 F HA 0.397 4.912 4.527 -0.020 0.000 0.331 302 F C -1.257 174.406 175.800 -0.229 0.000 1.090 302 F CA -2.603 55.252 58.000 -0.241 0.000 1.065 302 F CB 0.947 39.667 39.000 -0.466 0.000 1.184 302 F HN 0.333 nan 8.300 nan 0.000 0.499 303 P HA 0.010 nan 4.420 nan 0.000 0.258 303 P C -1.006 176.362 177.300 0.112 0.000 1.403 303 P CA 0.743 63.868 63.100 0.040 0.000 0.826 303 P CB -0.518 31.228 31.700 0.076 0.000 1.414 304 H N -4.418 114.753 119.070 0.168 0.000 2.932 304 H HA 0.585 5.127 4.556 -0.022 0.000 0.307 304 H C -0.270 175.122 175.328 0.106 0.000 1.391 304 H CA -1.002 55.116 56.048 0.116 0.000 1.130 304 H CB -0.014 29.806 29.762 0.096 0.000 1.836 304 H HN -0.106 nan 8.280 nan 0.000 0.522 305 G N 0.545 109.529 108.800 0.307 0.000 2.365 305 G HA2 0.395 4.342 3.960 -0.021 0.000 0.249 305 G HA3 0.395 4.342 3.960 -0.021 0.000 0.249 305 G C -0.286 174.746 174.900 0.221 0.000 1.288 305 G CA -0.580 44.642 45.100 0.203 0.000 0.887 305 G HN 0.619 nan 8.290 nan 0.000 0.524 306 I N 2.458 123.076 120.570 0.079 0.000 2.352 306 I HA 0.110 4.267 4.170 -0.021 0.000 0.290 306 I C 1.205 177.394 176.117 0.121 0.000 1.036 306 I CA -0.263 61.034 61.300 -0.005 0.000 1.336 306 I CB 0.961 38.939 38.000 -0.038 0.000 1.407 306 I HN 0.593 nan 8.210 nan 0.000 0.497 307 S N 5.715 121.455 115.700 0.066 0.000 2.661 307 S HA 0.215 4.672 4.470 -0.021 0.000 0.265 307 S C 1.090 175.600 174.600 -0.151 0.000 1.225 307 S CA -0.584 57.646 58.200 0.050 0.000 0.986 307 S CB 1.279 64.475 63.200 -0.006 0.000 1.008 307 S HN 0.701 nan 8.310 nan 0.000 0.565 308 K N 0.383 120.493 120.400 -0.484 0.000 2.025 308 K HA -0.138 4.170 4.320 -0.021 0.000 0.207 308 K C 1.807 178.361 176.600 -0.077 0.000 1.049 308 K CA 1.698 57.592 56.287 -0.656 0.000 0.933 308 K CB -0.401 31.720 32.500 -0.632 0.000 0.714 308 K HN 0.660 nan 8.250 nan 0.000 0.438 309 E N -0.028 120.167 120.200 -0.009 0.000 2.118 309 E HA -0.138 4.199 4.350 -0.021 0.000 0.195 309 E C 1.904 178.549 176.600 0.074 0.000 0.992 309 E CA 1.911 58.346 56.400 0.057 0.000 0.804 309 E CB -0.505 29.175 29.700 -0.033 0.000 0.741 309 E HN 0.329 nan 8.360 nan 0.000 0.458 310 T N 0.516 115.080 114.554 0.016 0.000 2.821 310 T HA -0.106 4.232 4.350 -0.021 0.000 0.267 310 T C 1.959 176.683 174.700 0.041 0.000 1.046 310 T CA 1.235 63.335 62.100 0.000 0.000 1.139 310 T CB -0.371 68.434 68.868 -0.104 0.000 0.871 310 T HN 0.298 nan 8.240 nan 0.000 0.454 311 A N 0.690 123.548 122.820 0.063 0.000 1.858 311 A HA -0.085 4.223 4.320 -0.021 0.000 0.216 311 A C 2.046 179.721 177.584 0.152 0.000 1.190 311 A CA 1.383 53.510 52.037 0.149 0.000 0.617 311 A CB -1.174 17.971 19.000 0.242 0.000 0.827 311 A HN 0.483 nan 8.150 nan 0.000 0.443 312 Y N 0.262 120.607 120.300 0.075 0.000 2.081 312 Y HA -0.247 4.291 4.550 -0.019 0.000 0.280 312 Y C 3.271 179.259 175.900 0.147 0.000 1.163 312 Y CA 1.987 60.131 58.100 0.074 0.000 1.135 312 Y CB -0.679 37.675 38.460 -0.177 0.000 0.970 312 Y HN 0.381 nan 8.280 nan 0.000 0.498 313 S N -0.456 115.397 115.700 0.255 0.000 2.353 313 S HA -0.265 4.193 4.470 -0.021 0.000 0.222 313 S C 2.102 176.818 174.600 0.194 0.000 1.035 313 S CA 1.761 60.075 58.200 0.190 0.000 1.025 313 S CB -0.391 62.885 63.200 0.127 0.000 0.902 313 S HN 0.478 nan 8.310 nan 0.000 0.440 314 E N 1.251 121.565 120.200 0.190 0.000 2.106 314 E HA -0.079 4.259 4.350 -0.021 0.000 0.192 314 E C 2.200 178.900 176.600 0.166 0.000 0.984 314 E CA 1.603 58.126 56.400 0.205 0.000 0.806 314 E CB -0.516 29.356 29.700 0.287 0.000 0.750 314 E HN 0.686 nan 8.360 nan 0.000 0.458 315 S N -0.929 114.873 115.700 0.169 0.000 2.419 315 S HA -0.131 4.327 4.470 -0.021 0.000 0.233 315 S C 2.017 176.685 174.600 0.113 0.000 1.016 315 S CA 1.203 59.478 58.200 0.126 0.000 0.974 315 S CB -0.495 62.787 63.200 0.137 0.000 0.786 315 S HN 0.129 nan 8.310 nan 0.000 0.492 316 V N 1.935 121.947 119.914 0.163 0.000 2.591 316 V HA -0.046 4.062 4.120 -0.021 0.000 0.249 316 V C 2.514 178.656 176.094 0.080 0.000 1.053 316 V CA 1.617 63.989 62.300 0.120 0.000 1.068 316 V CB -0.621 31.311 31.823 0.181 0.000 0.689 316 V HN 0.495 nan 8.190 nan 0.000 0.462 317 K N 0.221 120.674 120.400 0.088 0.000 2.062 317 K HA 0.015 4.322 4.320 -0.021 0.000 0.205 317 K C 2.112 178.735 176.600 0.038 0.000 1.051 317 K CA 1.098 57.422 56.287 0.062 0.000 0.941 317 K CB -0.238 32.303 32.500 0.069 0.000 0.719 317 K HN 0.326 nan 8.250 nan 0.000 0.440 318 L N 0.874 122.120 121.223 0.038 0.000 2.046 318 L HA -0.173 4.154 4.340 -0.021 0.000 0.208 318 L C 2.466 179.340 176.870 0.007 0.000 1.077 318 L CA 0.552 55.399 54.840 0.011 0.000 0.747 318 L CB -0.463 41.596 42.059 0.000 0.000 0.896 318 L HN 0.173 nan 8.230 nan 0.000 0.432 319 L N -0.087 121.143 121.223 0.011 0.000 2.017 319 L HA -0.227 4.100 4.340 -0.021 0.000 0.208 319 L C 2.509 179.379 176.870 0.001 0.000 1.073 319 L CA 1.764 56.603 54.840 -0.001 0.000 0.745 319 L CB -0.627 41.423 42.059 -0.014 0.000 0.894 319 L HN 0.230 nan 8.230 nan 0.000 0.432 320 Q N -0.521 119.285 119.800 0.010 0.000 2.170 320 Q HA -0.254 4.074 4.340 -0.021 0.000 0.203 320 Q C 2.247 178.252 176.000 0.007 0.000 0.976 320 Q CA 1.750 57.559 55.803 0.011 0.000 0.858 320 Q CB -0.224 28.526 28.738 0.020 0.000 0.907 320 Q HN 0.529 nan 8.270 nan 0.000 0.433 321 K N 0.857 121.261 120.400 0.007 0.000 2.148 321 K HA -0.119 4.189 4.320 -0.021 0.000 0.204 321 K C 1.864 178.463 176.600 -0.000 0.000 1.050 321 K CA 0.854 57.143 56.287 0.002 0.000 0.942 321 K CB 0.055 32.553 32.500 -0.002 0.000 0.724 321 K HN 0.173 nan 8.250 nan 0.000 0.446 322 I N 0.902 121.471 120.570 -0.001 0.000 2.233 322 I HA -0.274 3.884 4.170 -0.021 0.000 0.243 322 I C 2.151 178.267 176.117 -0.002 0.000 1.093 322 I CA 0.922 62.221 61.300 -0.002 0.000 1.380 322 I CB -0.161 37.837 38.000 -0.004 0.000 1.067 322 I HN 0.167 nan 8.210 nan 0.000 0.413 323 L N 0.418 121.639 121.223 -0.002 0.000 2.046 323 L HA -0.223 4.104 4.340 -0.021 0.000 0.208 323 L C 2.500 179.370 176.870 0.000 0.000 1.077 323 L CA 1.568 56.407 54.840 -0.002 0.000 0.747 323 L CB -0.521 41.538 42.059 -0.001 0.000 0.896 323 L HN 0.264 nan 8.230 nan 0.000 0.432 324 E N -0.084 120.117 120.200 0.001 0.000 2.028 324 E HA -0.227 4.111 4.350 -0.021 0.000 0.191 324 E C 2.112 178.713 176.600 0.001 0.000 0.988 324 E CA 1.408 57.809 56.400 0.002 0.000 0.799 324 E CB 0.015 29.717 29.700 0.003 0.000 0.755 324 E HN 0.465 nan 8.360 nan 0.000 0.447 325 E N 0.850 121.050 120.200 -0.000 0.000 2.015 325 E HA -0.111 4.226 4.350 -0.021 0.000 0.191 325 E C 0.480 177.079 176.600 -0.001 0.000 0.991 325 E CA 0.852 57.252 56.400 -0.001 0.000 0.802 325 E CB 0.041 29.740 29.700 -0.001 0.000 0.759 325 E HN 0.097 nan 8.360 nan 0.000 0.447 326 D N -0.339 120.061 120.400 -0.002 0.000 2.341 326 D HA -0.034 4.593 4.640 -0.021 0.000 0.245 326 D C 0.644 176.943 176.300 -0.002 0.000 1.106 326 D CA 0.081 54.080 54.000 -0.002 0.000 0.905 326 D CB 0.824 41.622 40.800 -0.003 0.000 1.202 326 D HN 0.131 nan 8.370 nan 0.000 0.426 327 E N 1.712 121.911 120.200 -0.002 0.000 2.307 327 E HA 0.083 4.420 4.350 -0.021 0.000 0.195 327 E C 0.343 176.942 176.600 -0.002 0.000 0.975 327 E CA -0.215 56.184 56.400 -0.002 0.000 0.878 327 E CB 0.252 29.951 29.700 -0.001 0.000 0.845 327 E HN 0.219 nan 8.360 nan 0.000 0.488 328 R N 1.775 122.272 120.500 -0.004 0.000 2.822 328 R HA 0.213 4.540 4.340 -0.021 0.000 0.277 328 R C 0.169 176.465 176.300 -0.007 0.000 1.102 328 R CA -0.038 56.059 56.100 -0.005 0.000 1.207 328 R CB 0.333 30.630 30.300 -0.006 0.000 1.139 328 R HN -0.039 nan 8.270 nan 0.000 0.557 329 K N 0.471 120.867 120.400 -0.008 0.000 2.098 329 K HA 0.344 4.651 4.320 -0.021 0.000 0.257 329 K C -0.157 176.431 176.600 -0.019 0.000 0.999 329 K CA -0.402 55.878 56.287 -0.011 0.000 0.924 329 K CB 0.887 33.381 32.500 -0.009 0.000 1.028 329 K HN 0.330 nan 8.250 nan 0.000 0.466 330 I N 1.957 122.510 120.570 -0.028 0.000 2.359 330 I HA 0.219 4.377 4.170 -0.021 0.000 0.294 330 I C 1.375 177.454 176.117 -0.063 0.000 0.987 330 I CA -0.228 61.047 61.300 -0.042 0.000 1.225 330 I CB 1.597 39.570 38.000 -0.044 0.000 1.366 330 I HN 0.646 nan 8.210 nan 0.000 0.466 331 R N 4.845 125.307 120.500 -0.064 0.000 2.167 331 R HA 0.289 4.616 4.340 -0.021 0.000 0.201 331 R C 0.198 176.427 176.300 -0.120 0.000 1.024 331 R CA 0.372 56.424 56.100 -0.081 0.000 1.053 331 R CB 0.587 30.860 30.300 -0.046 0.000 0.987 331 R HN 0.573 nan 8.270 nan 0.000 0.493 332 R N -0.097 120.344 120.500 -0.097 0.000 2.744 332 R HA 0.423 4.750 4.340 -0.021 0.000 0.279 332 R C -1.569 174.680 176.300 -0.083 0.000 0.977 332 R CA -0.837 55.200 56.100 -0.104 0.000 0.906 332 R CB 2.261 32.526 30.300 -0.060 0.000 1.197 332 R HN -0.027 nan 8.270 nan 0.000 0.463 333 I N 0.154 120.676 120.570 -0.081 0.000 2.769 333 I HA 0.786 4.943 4.170 -0.021 0.000 0.298 333 I C -0.657 175.452 176.117 -0.014 0.000 1.128 333 I CA -0.138 61.136 61.300 -0.045 0.000 1.031 333 I CB 2.426 40.401 38.000 -0.043 0.000 1.235 333 I HN 0.757 nan 8.210 nan 0.000 0.423 334 G N 4.647 113.441 108.800 -0.010 0.000 2.488 334 G HA2 0.615 4.562 3.960 -0.021 0.000 0.301 334 G HA3 0.615 4.562 3.960 -0.021 0.000 0.301 334 G C -1.796 173.087 174.900 -0.029 0.000 1.339 334 G CA -0.009 45.091 45.100 -0.001 0.000 0.803 334 G HN 1.163 nan 8.290 nan 0.000 0.482 335 V N -2.541 117.342 119.914 -0.053 0.000 3.102 335 V HA 0.981 5.089 4.120 -0.021 0.000 0.312 335 V C -0.540 175.440 176.094 -0.190 0.000 1.135 335 V CA -1.340 60.860 62.300 -0.166 0.000 1.022 335 V CB 2.057 33.704 31.823 -0.293 0.000 1.056 335 V HN 1.107 nan 8.190 nan 0.000 0.436 336 R N 1.325 121.651 120.500 -0.290 0.000 2.515 336 R HA 0.628 4.956 4.340 -0.021 0.000 0.291 336 R C -2.230 173.929 176.300 -0.236 0.000 1.046 336 R CA -0.442 55.559 56.100 -0.166 0.000 0.914 336 R CB 1.559 31.826 30.300 -0.054 0.000 1.191 336 R HN 0.711 nan 8.270 nan 0.000 0.435 337 F N 2.907 122.935 119.950 0.129 0.000 2.415 337 F HA 0.477 4.989 4.527 -0.024 0.000 0.348 337 F C 0.556 176.372 175.800 0.025 0.000 1.119 337 F CA -0.059 58.019 58.000 0.131 0.000 1.069 337 F CB 1.990 41.106 39.000 0.193 0.000 1.124 337 F HN 0.597 nan 8.300 nan 0.000 0.472 338 S N 1.179 116.890 115.700 0.019 0.000 2.811 338 S HA 0.666 5.123 4.470 -0.021 0.000 0.311 338 S C -0.899 173.389 174.600 -0.520 0.000 1.152 338 S CA -1.252 56.706 58.200 -0.402 0.000 0.864 338 S CB 1.628 64.708 63.200 -0.201 0.000 1.226 338 S HN 0.585 nan 8.310 nan 0.000 0.541 339 K N 0.391 120.427 120.400 -0.607 0.000 3.939 339 K HA -0.132 4.176 4.320 -0.021 0.000 0.281 339 K C -1.302 175.133 176.600 -0.276 0.000 0.981 339 K CA 0.274 56.353 56.287 -0.347 0.000 0.833 339 K CB -1.975 30.451 32.500 -0.123 0.000 1.501 339 K HN 0.436 nan 8.250 nan 0.000 0.445 340 F N 1.330 121.301 119.950 0.036 0.000 2.429 340 F HA 0.286 4.814 4.527 0.002 0.000 0.348 340 F C 1.703 177.512 175.800 0.015 0.000 1.109 340 F CA -0.985 57.024 58.000 0.014 0.000 1.232 340 F CB 0.304 39.300 39.000 -0.006 0.000 1.157 340 F HN 0.063 nan 8.300 nan 0.000 0.564 341 I N 1.657 122.343 120.570 0.194 0.000 3.004 341 I HA 0.503 4.661 4.170 -0.021 0.000 0.287 341 I C 0.421 176.600 176.117 0.103 0.000 1.144 341 I CA 0.358 61.727 61.300 0.115 0.000 1.353 341 I CB 0.615 38.670 38.000 0.092 0.000 1.417 341 I HN 0.816 nan 8.210 nan 0.000 0.602 342 E N 0.000 120.243 120.200 0.072 0.000 2.725 342 E HA 0.000 4.337 4.350 -0.021 0.000 0.291 342 E CA 0.000 nan 56.400 nan 0.000 0.976 342 E CB 0.000 nan 29.700 nan 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440