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 2ziy_1_A DATA FIRST_RESID 4 DATA SEQUENCE DLRDNETWWY NPSIIVHPHW REFDQVPDAV YYSLGIFIGI CGIIGCGGNG DATA SEQUENCE IVIYLFTKTK SLQTPANMFI INLAFSDFTF SLVNGFPLMT ISCFLKKWIF DATA SEQUENCE GFAAcKVYGF IGGIFGFMSI MTMAMISIDR YNVIGRPMAA SKKMSHRRAF DATA SEQUENCE IMIIFVWLWS VLWAIGPIFG WGAYTLEGVL CNcSFDYISR DSTTRSNILC DATA SEQUENCE MFILGFFGPI LIIFFCYFNI VMSVSNHEKE MAAMAKRLNA KELRKAQAGA DATA SEQUENCE NAEMRLAKIS IVIVSQFLLS WSPYAVVALL AQFGPLEWVT PYAAQLPVMF DATA SEQUENCE AKASAIHNPM IYSVSHPKFR EAISQTFPWV LTCCQFDDKE TEDDKDAETE DATA SEQUENCE IPAGESSDAA PSADAAQMKE 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.291 176.300 -0.015 0.000 2.045 4 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 4 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 5 L N 2.817 124.036 121.223 -0.006 0.000 3.243 5 L HA -0.212 4.121 4.340 -0.011 0.000 0.628 5 L C -0.562 176.305 176.870 -0.005 0.000 1.323 5 L CA 1.200 56.038 54.840 -0.004 0.000 1.069 5 L CB -1.406 40.648 42.059 -0.007 0.000 1.771 5 L HN 0.764 nan 8.230 nan 0.000 0.864 6 R N 0.390 120.891 120.500 0.002 0.000 2.806 6 R HA -0.063 4.270 4.340 -0.011 0.000 0.275 6 R C -0.276 176.024 176.300 0.001 0.000 1.047 6 R CA 0.542 56.645 56.100 0.005 0.000 0.659 6 R CB -1.445 28.854 30.300 -0.001 0.000 1.421 6 R HN 0.607 nan 8.270 nan 0.000 0.369 7 D N 1.031 121.439 120.400 0.013 0.000 2.571 7 D HA 0.089 4.723 4.640 -0.011 0.000 0.231 7 D C 0.394 176.669 176.300 -0.043 0.000 1.133 7 D CA 0.739 54.726 54.000 -0.020 0.000 0.862 7 D CB 0.408 41.225 40.800 0.028 0.000 1.179 7 D HN 0.234 nan 8.370 nan 0.000 0.474 8 N N 0.887 119.489 118.700 -0.164 0.000 2.610 8 N HA 0.317 5.051 4.740 -0.011 0.000 0.264 8 N C -0.351 174.949 175.510 -0.350 0.000 1.348 8 N CA -0.428 52.507 53.050 -0.193 0.000 0.819 8 N CB 2.073 40.497 38.487 -0.105 0.000 1.521 8 N HN 0.428 nan 8.380 nan 0.000 0.497 9 E N -0.777 119.185 120.200 -0.396 0.000 3.407 9 E HA 0.154 4.498 4.350 -0.011 0.000 0.276 9 E C -0.621 175.744 176.600 -0.391 0.000 1.206 9 E CA 0.216 56.347 56.400 -0.449 0.000 1.953 9 E CB 0.595 29.861 29.700 -0.723 0.000 2.046 9 E HN 0.751 nan 8.360 nan 0.000 0.950 10 T N -1.920 112.295 114.554 -0.564 0.000 2.630 10 T HA 0.120 4.464 4.350 -0.011 0.000 0.300 10 T C 0.306 174.825 174.700 -0.302 0.000 1.261 10 T CA -0.398 61.479 62.100 -0.372 0.000 1.060 10 T CB -0.134 68.455 68.868 -0.465 0.000 1.670 10 T HN 0.337 nan 8.240 nan 0.000 0.473 11 W N 1.249 122.448 121.300 -0.169 0.000 2.380 11 W HA -0.024 4.629 4.660 -0.011 0.000 0.317 11 W C 2.124 178.651 176.519 0.012 0.000 1.196 11 W CA 1.637 58.963 57.345 -0.030 0.000 1.307 11 W CB -1.792 27.717 29.460 0.082 0.000 1.157 11 W HN 0.896 nan 8.180 nan 0.000 0.483 12 W N 1.634 121.998 121.300 -1.559 0.000 2.401 12 W HA -0.233 4.420 4.660 -0.011 0.000 0.264 12 W C 0.274 176.516 176.519 -0.463 0.000 1.209 12 W CA 0.381 56.871 57.345 -1.423 0.000 1.170 12 W CB -1.992 26.409 29.460 -1.765 0.000 1.134 12 W HN -0.108 nan 8.180 nan 0.000 0.587 13 Y N 4.000 123.881 120.300 -0.698 0.000 2.632 13 Y HA 0.099 4.642 4.550 -0.011 0.000 0.329 13 Y C -0.214 175.610 175.900 -0.128 0.000 1.174 13 Y CA -0.170 57.651 58.100 -0.464 0.000 1.469 13 Y CB -0.017 38.081 38.460 -0.603 0.000 1.242 13 Y HN -0.064 nan 8.280 nan 0.000 0.540 14 N N 9.127 127.650 118.700 -0.294 0.000 2.617 14 N HA 0.214 4.947 4.740 -0.011 0.000 0.263 14 N C -2.060 173.201 175.510 -0.414 0.000 1.074 14 N CA -1.752 51.117 53.050 -0.302 0.000 0.841 14 N CB 1.755 40.223 38.487 -0.031 0.000 1.221 14 N HN 0.381 nan 8.380 nan 0.000 0.529 15 P HA -0.173 nan 4.420 nan 0.000 0.219 15 P C 0.941 178.158 177.300 -0.138 0.000 1.153 15 P CA 1.370 64.218 63.100 -0.420 0.000 0.865 15 P CB 0.538 32.044 31.700 -0.323 0.000 0.788 16 S N -1.389 114.283 115.700 -0.046 0.000 2.483 16 S HA 0.131 4.595 4.470 -0.011 0.000 0.221 16 S C 0.930 175.564 174.600 0.057 0.000 1.030 16 S CA -0.086 58.133 58.200 0.032 0.000 0.925 16 S CB -0.148 63.133 63.200 0.135 0.000 0.795 16 S HN 0.004 nan 8.310 nan 0.000 0.511 17 I N 1.591 122.236 120.570 0.125 0.000 2.377 17 I HA 0.321 4.485 4.170 -0.011 0.000 0.293 17 I C -0.208 175.977 176.117 0.113 0.000 0.987 17 I CA -0.523 60.889 61.300 0.186 0.000 1.185 17 I CB 1.040 39.191 38.000 0.251 0.000 1.341 17 I HN 0.002 nan 8.210 nan 0.000 0.455 18 I N 7.273 127.902 120.570 0.097 0.000 2.577 18 I HA 0.024 4.187 4.170 -0.011 0.000 0.299 18 I C 0.502 176.686 176.117 0.110 0.000 1.157 18 I CA 0.445 61.800 61.300 0.092 0.000 1.418 18 I CB -0.377 37.656 38.000 0.055 0.000 1.467 18 I HN 0.299 nan 8.210 nan 0.000 0.624 19 V N 6.911 126.892 119.914 0.113 0.000 3.625 19 V HA -0.103 4.011 4.120 -0.011 0.000 0.302 19 V C 0.411 176.540 176.094 0.059 0.000 1.112 19 V CA -0.128 62.213 62.300 0.070 0.000 1.173 19 V CB 0.109 31.932 31.823 0.000 0.000 1.096 19 V HN 0.658 nan 8.190 nan 0.000 0.486 20 H N 1.914 121.016 119.070 0.053 0.000 2.457 20 H HA 0.350 4.900 4.556 -0.011 0.000 0.335 20 H C -1.958 173.308 175.328 -0.104 0.000 1.115 20 H CA -1.733 54.322 56.048 0.011 0.000 1.219 20 H CB 1.905 31.704 29.762 0.062 0.000 1.471 20 H HN 0.274 nan 8.280 nan 0.000 0.491 21 P HA -0.305 nan 4.420 nan 0.000 0.219 21 P C 1.054 178.198 177.300 -0.261 0.000 1.158 21 P CA 1.983 64.822 63.100 -0.435 0.000 0.895 21 P CB 0.029 31.469 31.700 -0.433 0.000 0.792 22 H N -1.959 117.008 119.070 -0.171 0.000 2.321 22 H HA -0.187 4.362 4.556 -0.011 0.000 0.295 22 H C 1.525 176.768 175.328 -0.143 0.000 1.102 22 H CA 2.023 57.968 56.048 -0.171 0.000 1.266 22 H CB -1.042 28.542 29.762 -0.296 0.000 1.363 22 H HN 0.236 nan 8.280 nan 0.000 0.492 23 W N 0.365 121.638 121.300 -0.044 0.000 2.699 23 W HA 0.021 4.674 4.660 -0.011 0.000 0.249 23 W C 2.215 178.623 176.519 -0.185 0.000 1.280 23 W CA 0.454 57.720 57.345 -0.131 0.000 1.345 23 W CB 0.225 29.617 29.460 -0.113 0.000 1.128 23 W HN 0.222 nan 8.180 nan 0.000 0.642 24 R N 0.488 120.831 120.500 -0.262 0.000 2.128 24 R HA -0.030 4.303 4.340 -0.011 0.000 0.211 24 R C 1.757 177.952 176.300 -0.176 0.000 1.067 24 R CA 1.072 56.754 56.100 -0.697 0.000 1.010 24 R CB -0.731 28.716 30.300 -1.422 0.000 0.922 24 R HN 0.333 nan 8.270 nan 0.000 0.457 25 E N 0.893 121.006 120.200 -0.145 0.000 2.510 25 E HA -0.091 4.253 4.350 -0.011 0.000 0.202 25 E C -0.338 176.122 176.600 -0.233 0.000 1.072 25 E CA 0.515 56.804 56.400 -0.186 0.000 0.883 25 E CB -0.135 29.376 29.700 -0.314 0.000 0.818 25 E HN 0.131 nan 8.360 nan 0.000 0.548 26 F N 1.283 121.232 119.950 -0.003 0.000 2.461 26 F HA 0.371 4.892 4.527 -0.011 0.000 0.337 26 F C 0.521 176.428 175.800 0.178 0.000 1.079 26 F CA -1.262 56.767 58.000 0.050 0.000 1.032 26 F CB 0.750 39.765 39.000 0.024 0.000 1.327 26 F HN -0.218 nan 8.300 nan 0.000 0.491 27 D N -0.597 119.973 120.400 0.283 0.000 2.277 27 D HA 0.230 4.863 4.640 -0.011 0.000 0.250 27 D C -0.650 175.582 176.300 -0.114 0.000 1.032 27 D CA -0.625 53.447 54.000 0.120 0.000 0.947 27 D CB 0.847 41.668 40.800 0.036 0.000 1.159 27 D HN 0.377 nan 8.370 nan 0.000 0.460 28 Q N 0.723 120.206 119.800 -0.529 0.000 2.361 28 Q HA 0.241 4.575 4.340 -0.011 0.000 0.276 28 Q C -0.380 175.294 176.000 -0.543 0.000 1.022 28 Q CA -0.587 54.547 55.803 -1.114 0.000 0.898 28 Q CB 0.698 28.613 28.738 -1.372 0.000 1.246 28 Q HN 0.413 nan 8.270 nan 0.000 0.410 29 V N 1.940 121.547 119.914 -0.511 0.000 2.881 29 V HA 0.483 4.596 4.120 -0.011 0.000 0.303 29 V C -2.297 173.695 176.094 -0.170 0.000 1.070 29 V CA -1.733 60.400 62.300 -0.279 0.000 1.074 29 V CB 0.312 31.925 31.823 -0.350 0.000 1.012 29 V HN 0.815 nan 8.190 nan 0.000 0.482 30 P HA 0.233 nan 4.420 nan 0.000 0.272 30 P C -0.070 177.181 177.300 -0.082 0.000 1.223 30 P CA -0.072 62.977 63.100 -0.085 0.000 0.784 30 P CB 0.426 32.080 31.700 -0.076 0.000 0.923 31 D N 1.077 121.387 120.400 -0.149 0.000 2.190 31 D HA -0.196 4.437 4.640 -0.011 0.000 0.200 31 D C 1.868 177.779 176.300 -0.648 0.000 0.992 31 D CA 1.946 55.723 54.000 -0.373 0.000 0.854 31 D CB -0.396 40.183 40.800 -0.368 0.000 0.936 31 D HN 0.373 nan 8.370 nan 0.000 0.462 32 A N -0.088 122.530 122.820 -0.337 0.000 1.929 32 A HA -0.059 4.254 4.320 -0.011 0.000 0.216 32 A C 2.328 179.851 177.584 -0.102 0.000 1.176 32 A CA 0.630 52.536 52.037 -0.217 0.000 0.628 32 A CB -0.641 18.300 19.000 -0.099 0.000 0.816 32 A HN 0.168 nan 8.150 nan 0.000 0.444 33 V N -1.245 118.604 119.914 -0.108 0.000 2.343 33 V HA -0.249 3.864 4.120 -0.011 0.000 0.247 33 V C 2.311 178.394 176.094 -0.019 0.000 1.051 33 V CA 1.934 64.177 62.300 -0.096 0.000 1.036 33 V CB -0.776 30.957 31.823 -0.149 0.000 0.654 33 V HN 0.659 nan 8.190 nan 0.000 0.451 34 Y N -0.380 119.898 120.300 -0.036 0.000 2.097 34 Y HA -0.288 4.256 4.550 -0.011 0.000 0.282 34 Y C 2.354 178.426 175.900 0.287 0.000 1.152 34 Y CA 2.164 60.317 58.100 0.089 0.000 1.136 34 Y CB -0.893 37.590 38.460 0.039 0.000 0.975 34 Y HN 0.314 nan 8.280 nan 0.000 0.498 35 Y N -1.456 118.971 120.300 0.211 0.000 2.128 35 Y HA -0.321 4.222 4.550 -0.011 0.000 0.284 35 Y C 2.769 178.797 175.900 0.213 0.000 1.154 35 Y CA 0.621 58.780 58.100 0.098 0.000 1.149 35 Y CB -0.605 37.789 38.460 -0.109 0.000 0.976 35 Y HN 0.045 nan 8.280 nan 0.000 0.505 36 S N 0.791 116.670 115.700 0.298 0.000 2.365 36 S HA -0.213 4.250 4.470 -0.011 0.000 0.221 36 S C 1.965 176.734 174.600 0.283 0.000 1.037 36 S CA 1.284 59.623 58.200 0.230 0.000 1.060 36 S CB -0.754 62.501 63.200 0.090 0.000 0.974 36 S HN 0.319 nan 8.310 nan 0.000 0.427 37 L N 0.839 122.180 121.223 0.196 0.000 2.211 37 L HA -0.209 4.124 4.340 -0.011 0.000 0.216 37 L C 2.309 179.374 176.870 0.325 0.000 1.092 37 L CA 1.153 56.108 54.840 0.191 0.000 0.767 37 L CB -1.210 40.915 42.059 0.109 0.000 0.894 37 L HN 0.438 nan 8.230 nan 0.000 0.437 38 G N -0.074 108.988 108.800 0.437 0.000 2.654 38 G HA2 -0.120 3.833 3.960 -0.011 0.000 0.215 38 G HA3 -0.120 3.833 3.960 -0.011 0.000 0.215 38 G C 1.385 176.506 174.900 0.368 0.000 1.310 38 G CA 0.112 45.486 45.100 0.458 0.000 0.866 38 G HN 0.029 nan 8.290 nan 0.000 0.558 39 I N 0.670 121.528 120.570 0.479 0.000 2.178 39 I HA -0.285 3.879 4.170 -0.011 0.000 0.243 39 I C 2.492 178.746 176.117 0.229 0.000 1.019 39 I CA 1.747 63.236 61.300 0.315 0.000 1.294 39 I CB -1.078 37.099 38.000 0.295 0.000 0.996 39 I HN 0.241 nan 8.210 nan 0.000 0.415 40 F N 0.926 120.952 119.950 0.127 0.000 2.043 40 F HA -0.222 4.299 4.527 -0.011 0.000 0.297 40 F C 2.381 178.215 175.800 0.057 0.000 1.121 40 F CA 1.903 59.951 58.000 0.079 0.000 1.199 40 F CB -0.343 38.695 39.000 0.063 0.000 0.968 40 F HN -0.023 nan 8.300 nan 0.000 0.478 41 I N 0.207 120.933 120.570 0.261 0.000 3.550 41 I HA 0.024 4.187 4.170 -0.011 0.000 0.295 41 I C 1.930 178.057 176.117 0.016 0.000 1.291 41 I CA 0.812 62.171 61.300 0.100 0.000 1.298 41 I CB -0.739 37.386 38.000 0.207 0.000 1.026 41 I HN 0.316 nan 8.210 nan 0.000 0.491 42 G N 0.834 109.640 108.800 0.010 0.000 2.447 42 G HA2 -0.095 3.859 3.960 -0.011 0.000 0.211 42 G HA3 -0.095 3.859 3.960 -0.011 0.000 0.211 42 G C 1.430 176.280 174.900 -0.083 0.000 1.184 42 G CA 0.089 45.178 45.100 -0.019 0.000 0.813 42 G HN 0.221 nan 8.290 nan 0.000 0.540 43 I N 1.722 122.227 120.570 -0.109 0.000 2.143 43 I HA -0.239 3.925 4.170 -0.011 0.000 0.245 43 I C 2.717 178.730 176.117 -0.174 0.000 1.068 43 I CA 1.019 62.230 61.300 -0.148 0.000 1.326 43 I CB -1.330 36.551 38.000 -0.199 0.000 1.028 43 I HN 0.185 nan 8.210 nan 0.000 0.412 44 C N 0.699 119.867 119.300 -0.219 0.000 2.472 44 C HA 0.059 4.512 4.460 -0.011 0.000 0.278 44 C C 2.844 177.749 174.990 -0.142 0.000 1.447 44 C CA 0.369 59.271 59.018 -0.194 0.000 1.773 44 C CB -1.754 25.860 27.740 -0.210 0.000 1.793 44 C HN 0.653 nan 8.230 nan 0.000 0.544 45 G N 0.875 109.602 108.800 -0.122 0.000 2.424 45 G HA2 -0.047 3.906 3.960 -0.011 0.000 0.214 45 G HA3 -0.047 3.906 3.960 -0.011 0.000 0.214 45 G C 1.282 176.090 174.900 -0.154 0.000 1.202 45 G CA 0.582 45.605 45.100 -0.127 0.000 0.793 45 G HN 0.346 nan 8.290 nan 0.000 0.534 46 I N 0.931 121.419 120.570 -0.137 0.000 2.032 46 I HA -0.172 3.992 4.170 -0.011 0.000 0.231 46 I C 2.653 178.713 176.117 -0.095 0.000 1.035 46 I CA 1.015 62.244 61.300 -0.118 0.000 1.312 46 I CB -0.566 37.371 38.000 -0.105 0.000 1.041 46 I HN 0.088 nan 8.210 nan 0.000 0.390 47 I N 0.743 121.261 120.570 -0.086 0.000 2.093 47 I HA -0.358 3.805 4.170 -0.011 0.000 0.239 47 I C 2.533 178.615 176.117 -0.058 0.000 1.026 47 I CA 2.404 63.667 61.300 -0.062 0.000 1.295 47 I CB -1.532 36.423 38.000 -0.076 0.000 1.007 47 I HN 0.408 nan 8.210 nan 0.000 0.401 48 G N -1.124 107.618 108.800 -0.097 0.000 2.446 48 G HA2 -0.259 3.695 3.960 -0.011 0.000 0.217 48 G HA3 -0.259 3.695 3.960 -0.011 0.000 0.217 48 G C 1.619 176.469 174.900 -0.083 0.000 1.168 48 G CA 1.092 46.135 45.100 -0.095 0.000 0.771 48 G HN 0.517 nan 8.290 nan 0.000 0.551 49 C N 0.938 120.130 119.300 -0.181 0.000 2.491 49 C HA 0.258 4.711 4.460 -0.011 0.000 0.277 49 C C 2.833 177.886 174.990 0.105 0.000 1.455 49 C CA -0.077 58.806 59.018 -0.225 0.000 1.758 49 C CB -1.083 26.359 27.740 -0.498 0.000 1.745 49 C HN 0.511 nan 8.230 nan 0.000 0.558 50 G N 0.956 109.778 108.800 0.037 0.000 2.654 50 G HA2 0.235 4.188 3.960 -0.011 0.000 0.215 50 G HA3 0.235 4.188 3.960 -0.011 0.000 0.215 50 G C 1.737 176.703 174.900 0.110 0.000 1.310 50 G CA 0.901 46.036 45.100 0.059 0.000 0.866 50 G HN 0.445 nan 8.290 nan 0.000 0.558 51 G N 1.403 110.260 108.800 0.095 0.000 2.766 51 G HA2 -0.407 3.547 3.960 -0.011 0.000 0.222 51 G HA3 -0.407 3.547 3.960 -0.011 0.000 0.222 51 G C 1.749 176.753 174.900 0.174 0.000 1.225 51 G CA 1.649 46.831 45.100 0.136 0.000 0.784 51 G HN 0.404 nan 8.290 nan 0.000 0.631 52 N N 1.228 120.029 118.700 0.167 0.000 2.069 52 N HA -0.148 4.585 4.740 -0.011 0.000 0.196 52 N C 2.284 177.926 175.510 0.219 0.000 1.024 52 N CA 1.720 54.892 53.050 0.205 0.000 0.869 52 N CB -1.124 37.533 38.487 0.284 0.000 1.035 52 N HN 0.391 nan 8.380 nan 0.000 0.434 53 G N 2.052 111.016 108.800 0.272 0.000 2.514 53 G HA2 -0.208 3.746 3.960 -0.011 0.000 0.217 53 G HA3 -0.208 3.746 3.960 -0.011 0.000 0.217 53 G C 1.513 176.525 174.900 0.187 0.000 1.198 53 G CA 0.691 45.886 45.100 0.159 0.000 0.780 53 G HN 0.159 nan 8.290 nan 0.000 0.565 54 I N 0.840 121.534 120.570 0.207 0.000 2.039 54 I HA -0.191 3.972 4.170 -0.011 0.000 0.233 54 I C 3.074 179.442 176.117 0.419 0.000 1.040 54 I CA 0.991 62.476 61.300 0.309 0.000 1.308 54 I CB -1.433 36.742 38.000 0.293 0.000 1.035 54 I HN 0.065 nan 8.210 nan 0.000 0.392 55 V N 1.374 121.520 119.914 0.387 0.000 2.257 55 V HA -0.357 3.756 4.120 -0.011 0.000 0.257 55 V C 2.507 178.800 176.094 0.332 0.000 1.077 55 V CA 2.377 64.891 62.300 0.357 0.000 1.063 55 V CB -0.678 31.230 31.823 0.142 0.000 0.664 55 V HN 0.334 nan 8.190 nan 0.000 0.450 56 I N -1.436 119.274 120.570 0.232 0.000 2.099 56 I HA -0.343 3.820 4.170 -0.011 0.000 0.239 56 I C 2.390 178.677 176.117 0.284 0.000 1.066 56 I CA 2.540 63.962 61.300 0.202 0.000 1.324 56 I CB -0.487 37.588 38.000 0.125 0.000 1.037 56 I HN 0.377 nan 8.210 nan 0.000 0.401 57 Y N 1.396 121.792 120.300 0.161 0.000 2.139 57 Y HA -0.309 4.235 4.550 -0.011 0.000 0.282 57 Y C 2.265 178.265 175.900 0.168 0.000 1.179 57 Y CA 1.628 59.821 58.100 0.156 0.000 1.161 57 Y CB -0.003 38.565 38.460 0.179 0.000 0.970 57 Y HN 0.047 nan 8.280 nan 0.000 0.511 58 L N -1.538 119.865 121.223 0.299 0.000 1.960 58 L HA -0.176 4.157 4.340 -0.011 0.000 0.209 58 L C 2.149 179.041 176.870 0.036 0.000 1.090 58 L CA 1.230 56.131 54.840 0.102 0.000 0.759 58 L CB -1.229 40.988 42.059 0.264 0.000 0.892 58 L HN 0.109 nan 8.230 nan 0.000 0.436 59 F N 0.558 120.529 119.950 0.036 0.000 2.304 59 F HA -0.252 4.268 4.527 -0.012 0.000 0.301 59 F C 2.439 178.225 175.800 -0.023 0.000 1.052 59 F CA 1.539 59.531 58.000 -0.014 0.000 1.389 59 F CB -1.027 37.950 39.000 -0.037 0.000 1.081 59 F HN 0.166 nan 8.300 nan 0.000 0.538 60 T N -1.767 112.864 114.554 0.129 0.000 3.040 60 T HA 0.007 4.351 4.350 -0.011 0.000 0.252 60 T C 1.866 176.549 174.700 -0.028 0.000 1.064 60 T CA 0.459 62.595 62.100 0.060 0.000 1.110 60 T CB 0.260 69.169 68.868 0.068 0.000 0.921 60 T HN 0.004 nan 8.240 nan 0.000 0.480 61 K N 1.237 121.569 120.400 -0.113 0.000 2.216 61 K HA 0.201 4.515 4.320 -0.011 0.000 0.207 61 K C 1.019 177.523 176.600 -0.160 0.000 1.041 61 K CA 0.426 56.608 56.287 -0.174 0.000 0.966 61 K CB -1.053 31.244 32.500 -0.337 0.000 0.955 61 K HN 0.071 nan 8.250 nan 0.000 0.468 62 T N 3.838 118.276 114.554 -0.193 0.000 2.656 62 T HA -0.079 4.264 4.350 -0.011 0.000 0.263 62 T C 1.247 175.863 174.700 -0.139 0.000 1.017 62 T CA 0.587 62.579 62.100 -0.181 0.000 1.216 62 T CB 0.186 68.918 68.868 -0.226 0.000 0.989 62 T HN 0.190 nan 8.240 nan 0.000 0.507 63 K N 3.114 123.447 120.400 -0.111 0.000 2.160 63 K HA -0.152 4.161 4.320 -0.011 0.000 0.206 63 K C 2.289 178.843 176.600 -0.075 0.000 1.047 63 K CA 1.711 57.949 56.287 -0.081 0.000 0.930 63 K CB -0.187 32.271 32.500 -0.069 0.000 0.720 63 K HN 0.647 nan 8.250 nan 0.000 0.450 64 S N -0.103 115.544 115.700 -0.088 0.000 2.595 64 S HA -0.035 4.428 4.470 -0.011 0.000 0.235 64 S C 1.175 175.729 174.600 -0.077 0.000 0.974 64 S CA 0.440 58.596 58.200 -0.073 0.000 0.942 64 S CB -0.093 63.063 63.200 -0.073 0.000 0.766 64 S HN 0.365 nan 8.310 nan 0.000 0.536 65 L N 0.313 121.477 121.223 -0.098 0.000 3.184 65 L HA 0.299 4.633 4.340 -0.011 0.000 0.283 65 L C 1.080 177.939 176.870 -0.018 0.000 1.218 65 L CA -0.213 54.572 54.840 -0.091 0.000 1.028 65 L CB 0.324 42.223 42.059 -0.267 0.000 1.400 65 L HN 0.165 nan 8.230 nan 0.000 0.591 66 Q N 0.293 120.083 119.800 -0.017 0.000 2.452 66 Q HA 0.052 4.385 4.340 -0.011 0.000 0.214 66 Q C 0.235 176.247 176.000 0.020 0.000 0.966 66 Q CA 0.267 56.075 55.803 0.008 0.000 0.964 66 Q CB -0.822 27.912 28.738 -0.007 0.000 0.992 66 Q HN 0.301 nan 8.270 nan 0.000 0.517 67 T N 2.746 117.312 114.554 0.019 0.000 2.831 67 T HA 0.036 4.380 4.350 -0.011 0.000 0.291 67 T C -1.588 173.105 174.700 -0.011 0.000 0.981 67 T CA -0.946 61.161 62.100 0.012 0.000 1.174 67 T CB 0.697 69.580 68.868 0.025 0.000 0.929 67 T HN 0.063 nan 8.240 nan 0.000 0.532 68 P HA -0.201 nan 4.420 nan 0.000 0.217 68 P C 1.527 178.650 177.300 -0.295 0.000 1.148 68 P CA 1.157 64.199 63.100 -0.096 0.000 0.834 68 P CB 0.020 31.695 31.700 -0.041 0.000 0.783 69 A N -0.285 122.404 122.820 -0.220 0.000 1.940 69 A HA -0.237 4.077 4.320 -0.011 0.000 0.219 69 A C 2.014 179.413 177.584 -0.308 0.000 1.176 69 A CA 1.918 53.783 52.037 -0.286 0.000 0.631 69 A CB -1.354 17.635 19.000 -0.019 0.000 0.814 69 A HN 0.167 nan 8.150 nan 0.000 0.446 70 N N -0.551 118.081 118.700 -0.112 0.000 2.381 70 N HA -0.059 4.675 4.740 -0.011 0.000 0.182 70 N C 1.395 176.868 175.510 -0.061 0.000 1.025 70 N CA 1.031 54.077 53.050 -0.006 0.000 0.888 70 N CB -0.501 38.099 38.487 0.189 0.000 0.965 70 N HN 0.544 nan 8.380 nan 0.000 0.438 71 M N -0.545 118.952 119.600 -0.170 0.000 2.623 71 M HA -0.070 4.404 4.480 -0.011 0.000 0.258 71 M C 1.022 177.332 176.300 0.015 0.000 1.067 71 M CA 1.123 56.368 55.300 -0.090 0.000 1.068 71 M CB -0.268 32.249 32.600 -0.138 0.000 1.409 71 M HN 0.118 nan 8.290 nan 0.000 0.504 72 F N -0.730 119.237 119.950 0.028 0.000 2.179 72 F HA -0.161 4.359 4.527 -0.012 0.000 0.292 72 F C 2.138 177.922 175.800 -0.025 0.000 1.089 72 F CA -0.015 57.997 58.000 0.020 0.000 1.295 72 F CB -0.132 38.881 39.000 0.021 0.000 1.041 72 F HN -0.017 nan 8.300 nan 0.000 0.487 73 I N 0.591 121.213 120.570 0.087 0.000 2.145 73 I HA -0.332 3.831 4.170 -0.011 0.000 0.244 73 I C 2.444 178.480 176.117 -0.135 0.000 1.075 73 I CA 1.481 62.688 61.300 -0.154 0.000 1.332 73 I CB -1.001 36.623 38.000 -0.628 0.000 1.033 73 I HN 0.132 nan 8.210 nan 0.000 0.410 74 I N 0.735 121.253 120.570 -0.086 0.000 2.069 74 I HA -0.354 3.809 4.170 -0.011 0.000 0.237 74 I C 2.345 178.535 176.117 0.123 0.000 1.053 74 I CA 1.796 63.104 61.300 0.013 0.000 1.311 74 I CB -1.573 36.464 38.000 0.062 0.000 1.030 74 I HN 0.319 nan 8.210 nan 0.000 0.398 75 N N 0.853 119.662 118.700 0.182 0.000 2.049 75 N HA -0.259 4.474 4.740 -0.011 0.000 0.198 75 N C 1.971 177.609 175.510 0.213 0.000 1.030 75 N CA 1.961 55.174 53.050 0.271 0.000 0.870 75 N CB -0.298 38.362 38.487 0.288 0.000 1.045 75 N HN 0.379 nan 8.380 nan 0.000 0.434 76 L N -0.071 121.220 121.223 0.113 0.000 1.989 76 L HA -0.135 4.199 4.340 -0.011 0.000 0.211 76 L C 2.167 179.057 176.870 0.034 0.000 1.071 76 L CA 1.903 56.768 54.840 0.042 0.000 0.749 76 L CB -0.643 41.430 42.059 0.025 0.000 0.890 76 L HN 0.231 nan 8.230 nan 0.000 0.431 77 A N -0.346 122.504 122.820 0.049 0.000 1.948 77 A HA -0.312 4.002 4.320 -0.011 0.000 0.220 77 A C 2.159 179.803 177.584 0.100 0.000 1.177 77 A CA 2.123 54.195 52.037 0.058 0.000 0.636 77 A CB -1.212 17.816 19.000 0.046 0.000 0.815 77 A HN 0.672 nan 8.150 nan 0.000 0.449 78 F N 1.197 121.139 119.950 -0.012 0.000 2.084 78 F HA -0.141 4.379 4.527 -0.011 0.000 0.296 78 F C 2.789 178.518 175.800 -0.117 0.000 1.111 78 F CA 1.820 59.795 58.000 -0.041 0.000 1.224 78 F CB -0.813 38.190 39.000 0.005 0.000 0.991 78 F HN 0.287 nan 8.300 nan 0.000 0.471 79 S N 0.338 115.774 115.700 -0.440 0.000 2.365 79 S HA -0.267 4.197 4.470 -0.011 0.000 0.221 79 S C 1.827 176.124 174.600 -0.506 0.000 1.037 79 S CA 2.037 59.806 58.200 -0.718 0.000 1.060 79 S CB -0.972 62.088 63.200 -0.234 0.000 0.974 79 S HN 0.493 nan 8.310 nan 0.000 0.427 80 D N 0.157 120.430 120.400 -0.211 0.000 2.311 80 D HA -0.011 4.622 4.640 -0.011 0.000 0.212 80 D C 1.283 177.554 176.300 -0.048 0.000 0.972 80 D CA 0.737 54.669 54.000 -0.114 0.000 0.887 80 D CB -0.417 40.325 40.800 -0.097 0.000 0.915 80 D HN 0.572 nan 8.370 nan 0.000 0.497 81 F N 1.264 121.057 119.950 -0.261 0.000 2.059 81 F HA -0.177 4.343 4.527 -0.011 0.000 0.289 81 F C 2.280 177.934 175.800 -0.243 0.000 1.128 81 F CA 1.418 59.293 58.000 -0.208 0.000 1.181 81 F CB -0.703 38.170 39.000 -0.211 0.000 1.012 81 F HN -0.161 nan 8.300 nan 0.000 0.473 82 T N 1.852 116.329 114.554 -0.127 0.000 2.564 82 T HA -0.379 3.964 4.350 -0.011 0.000 0.264 82 T C 1.561 176.142 174.700 -0.200 0.000 1.100 82 T CA 2.273 64.219 62.100 -0.257 0.000 1.171 82 T CB -1.256 67.098 68.868 -0.856 0.000 0.863 82 T HN 0.424 nan 8.240 nan 0.000 0.430 83 F N 2.348 122.113 119.950 -0.308 0.000 2.067 83 F HA -0.318 4.203 4.527 -0.010 0.000 0.295 83 F C 2.630 178.305 175.800 -0.207 0.000 1.142 83 F CA 2.453 60.361 58.000 -0.154 0.000 1.230 83 F CB -0.871 38.072 39.000 -0.096 0.000 0.941 83 F HN 0.183 nan 8.300 nan 0.000 0.518 84 S N 1.010 116.730 115.700 0.034 0.000 2.374 84 S HA -0.275 4.188 4.470 -0.011 0.000 0.227 84 S C 1.741 176.176 174.600 -0.275 0.000 1.037 84 S CA 1.458 59.584 58.200 -0.124 0.000 1.024 84 S CB -1.072 62.048 63.200 -0.133 0.000 0.861 84 S HN 0.505 nan 8.310 nan 0.000 0.456 85 L N 2.177 123.165 121.223 -0.391 0.000 1.933 85 L HA -0.110 4.224 4.340 -0.011 0.000 0.220 85 L C 2.323 179.075 176.870 -0.197 0.000 1.078 85 L CA 1.819 56.459 54.840 -0.334 0.000 0.773 85 L CB -1.106 40.753 42.059 -0.333 0.000 0.890 85 L HN 0.163 nan 8.230 nan 0.000 0.434 86 V N 0.727 120.511 119.914 -0.216 0.000 2.214 86 V HA -0.357 3.756 4.120 -0.011 0.000 0.245 86 V C 2.432 178.343 176.094 -0.304 0.000 1.047 86 V CA 2.432 64.599 62.300 -0.221 0.000 0.998 86 V CB -0.860 30.823 31.823 -0.233 0.000 0.633 86 V HN 0.624 nan 8.190 nan 0.000 0.446 87 N N -0.052 118.266 118.700 -0.636 0.000 2.247 87 N HA -0.138 4.596 4.740 -0.011 0.000 0.189 87 N C 1.057 176.476 175.510 -0.153 0.000 1.009 87 N CA 1.296 53.866 53.050 -0.799 0.000 0.872 87 N CB -0.126 37.619 38.487 -1.236 0.000 0.980 87 N HN 0.594 nan 8.380 nan 0.000 0.436 88 G N 0.422 109.138 108.800 -0.140 0.000 3.137 88 G HA2 0.220 4.174 3.960 -0.011 0.000 0.163 88 G HA3 0.220 4.174 3.960 -0.011 0.000 0.163 88 G C -0.328 174.614 174.900 0.070 0.000 1.602 88 G CA -0.547 44.553 45.100 0.001 0.000 1.067 88 G HN 0.120 nan 8.290 nan 0.000 0.568 89 F N 1.860 121.763 119.950 -0.078 0.000 2.459 89 F HA 0.382 4.902 4.527 -0.011 0.000 0.346 89 F C -1.150 174.589 175.800 -0.101 0.000 1.128 89 F CA -1.630 56.321 58.000 -0.082 0.000 1.268 89 F CB 1.927 40.860 39.000 -0.112 0.000 1.161 89 F HN 0.101 nan 8.300 nan 0.000 0.583 90 P HA -0.018 nan 4.420 nan 0.000 0.234 90 P C 1.575 178.476 177.300 -0.665 0.000 1.175 90 P CA 0.821 62.829 63.100 -1.820 0.000 0.801 90 P CB 0.186 30.766 31.700 -1.866 0.000 0.891 91 L N -0.607 120.411 121.223 -0.342 0.000 1.915 91 L HA -0.204 4.130 4.340 -0.011 0.000 0.225 91 L C 2.678 179.657 176.870 0.182 0.000 1.084 91 L CA 2.071 56.924 54.840 0.021 0.000 0.788 91 L CB -1.527 40.613 42.059 0.135 0.000 0.892 91 L HN -0.032 nan 8.230 nan 0.000 0.434 92 M N -0.087 119.666 119.600 0.256 0.000 2.144 92 M HA -0.207 4.267 4.480 -0.011 0.000 0.260 92 M C 2.136 178.526 176.300 0.150 0.000 1.067 92 M CA 2.371 57.806 55.300 0.225 0.000 1.095 92 M CB -0.257 32.480 32.600 0.229 0.000 1.365 92 M HN 0.373 nan 8.290 nan 0.000 0.406 93 T N 0.428 115.027 114.554 0.075 0.000 2.915 93 T HA -0.066 4.277 4.350 -0.011 0.000 0.269 93 T C 1.736 176.377 174.700 -0.098 0.000 1.071 93 T CA 1.023 63.119 62.100 -0.006 0.000 1.132 93 T CB -0.214 68.631 68.868 -0.038 0.000 0.878 93 T HN 0.313 nan 8.240 nan 0.000 0.479 94 I N 1.603 122.137 120.570 -0.060 0.000 2.339 94 I HA -0.022 4.141 4.170 -0.011 0.000 0.245 94 I C 2.587 178.696 176.117 -0.014 0.000 1.096 94 I CA 0.777 62.048 61.300 -0.047 0.000 1.408 94 I CB -1.254 36.739 38.000 -0.012 0.000 1.092 94 I HN 0.185 nan 8.210 nan 0.000 0.423 95 S N 0.701 116.375 115.700 -0.044 0.000 2.372 95 S HA -0.258 4.205 4.470 -0.011 0.000 0.227 95 S C 2.268 176.936 174.600 0.114 0.000 1.044 95 S CA 1.817 60.014 58.200 -0.005 0.000 1.050 95 S CB -0.731 62.601 63.200 0.220 0.000 0.901 95 S HN 0.447 nan 8.310 nan 0.000 0.447 96 C N 0.773 120.212 119.300 0.232 0.000 2.442 96 C HA -0.029 4.424 4.460 -0.011 0.000 0.279 96 C C 2.256 177.524 174.990 0.462 0.000 1.237 96 C CA 0.466 59.725 59.018 0.401 0.000 1.722 96 C CB -1.621 26.392 27.740 0.456 0.000 2.056 96 C HN 0.613 nan 8.230 nan 0.000 0.469 97 F N 0.348 120.379 119.950 0.136 0.000 2.373 97 F HA -0.075 4.445 4.527 -0.011 0.000 0.300 97 F C 1.315 177.150 175.800 0.058 0.000 1.080 97 F CA 0.616 58.658 58.000 0.072 0.000 1.417 97 F CB -0.087 38.889 39.000 -0.039 0.000 1.070 97 F HN 0.252 nan 8.300 nan 0.000 0.546 98 L N -0.328 120.994 121.223 0.165 0.000 3.218 98 L HA 0.180 4.513 4.340 -0.011 0.000 0.279 98 L C 0.730 177.537 176.870 -0.105 0.000 1.287 98 L CA -0.174 54.680 54.840 0.023 0.000 1.024 98 L CB -0.051 41.993 42.059 -0.025 0.000 1.409 98 L HN -0.022 nan 8.230 nan 0.000 0.580 99 K N 0.057 120.278 120.400 -0.300 0.000 2.853 99 K HA -0.258 4.055 4.320 -0.011 0.000 0.265 99 K C -0.152 176.306 176.600 -0.237 0.000 1.010 99 K CA 1.420 57.263 56.287 -0.740 0.000 0.791 99 K CB -0.941 31.170 32.500 -0.648 0.000 1.220 99 K HN 0.465 nan 8.250 nan 0.000 0.451 100 K N -0.581 119.765 120.400 -0.091 0.000 2.502 100 K HA 0.183 4.496 4.320 -0.011 0.000 0.257 100 K C -0.990 175.603 176.600 -0.013 0.000 0.938 100 K CA -0.776 55.505 56.287 -0.010 0.000 0.819 100 K CB 1.452 33.924 32.500 -0.047 0.000 1.333 100 K HN 0.161 nan 8.250 nan 0.000 0.434 101 W N 6.246 127.433 121.300 -0.188 0.000 1.836 101 W HA 0.053 4.706 4.660 -0.011 0.000 0.449 101 W C 0.166 176.451 176.519 -0.390 0.000 0.787 101 W CA -0.470 56.712 57.345 -0.273 0.000 1.729 101 W CB -0.088 29.266 29.460 -0.177 0.000 1.802 101 W HN 0.626 nan 8.180 nan 0.000 0.257 102 I N 2.989 123.060 120.570 -0.832 0.000 2.229 102 I HA -0.313 3.851 4.170 -0.011 0.000 0.250 102 I C 1.086 176.670 176.117 -0.888 0.000 1.096 102 I CA 1.459 62.215 61.300 -0.907 0.000 1.358 102 I CB -1.555 35.749 38.000 -1.159 0.000 1.047 102 I HN 0.064 nan 8.210 nan 0.000 0.422 103 F N 0.655 120.094 119.950 -0.853 0.000 2.380 103 F HA 0.471 4.991 4.527 -0.011 0.000 0.325 103 F C 1.721 177.312 175.800 -0.347 0.000 1.136 103 F CA -0.645 56.944 58.000 -0.685 0.000 1.171 103 F CB -0.069 38.404 39.000 -0.880 0.000 1.230 103 F HN 0.029 nan 8.300 nan 0.000 0.554 104 G N 0.818 109.677 108.800 0.098 0.000 3.168 104 G HA2 -0.247 3.706 3.960 -0.011 0.000 0.238 104 G HA3 -0.247 3.706 3.960 -0.011 0.000 0.238 104 G C 0.250 175.375 174.900 0.375 0.000 1.256 104 G CA -0.085 45.132 45.100 0.196 0.000 0.872 104 G HN 0.742 nan 8.290 nan 0.000 0.609 105 F N 1.710 121.773 119.950 0.189 0.000 2.118 105 F HA 0.143 4.663 4.527 -0.011 0.000 0.293 105 F C 2.662 178.578 175.800 0.193 0.000 1.102 105 F CA 1.800 59.915 58.000 0.193 0.000 1.247 105 F CB -0.652 38.416 39.000 0.113 0.000 1.017 105 F HN 0.434 nan 8.300 nan 0.000 0.475 106 A N 0.698 123.600 122.820 0.137 0.000 2.032 106 A HA -0.098 4.216 4.320 -0.011 0.000 0.221 106 A C 2.390 179.997 177.584 0.037 0.000 1.165 106 A CA 1.801 53.837 52.037 -0.003 0.000 0.645 106 A CB -1.586 17.463 19.000 0.081 0.000 0.807 106 A HN 0.569 nan 8.150 nan 0.000 0.453 107 A N -1.144 121.775 122.820 0.166 0.000 1.865 107 A HA -0.241 4.072 4.320 -0.011 0.000 0.217 107 A C 2.394 180.229 177.584 0.419 0.000 1.191 107 A CA 1.669 53.861 52.037 0.258 0.000 0.623 107 A CB -1.435 17.721 19.000 0.261 0.000 0.826 107 A HN 0.758 nan 8.150 nan 0.000 0.444 108 c N -0.172 118.705 118.600 0.462 0.000 2.422 108 c HA -0.047 4.516 4.570 -0.011 0.000 0.279 108 c C 2.688 176.697 174.090 -0.135 0.000 1.305 108 c CA 1.380 57.751 56.329 0.070 0.000 1.757 108 c CB -1.264 41.083 42.510 -0.272 0.000 1.962 108 c HN 0.605 nan 8.230 nan 0.000 0.499 109 K N -0.253 120.009 120.400 -0.230 0.000 2.103 109 K HA -0.060 4.254 4.320 -0.011 0.000 0.204 109 K C 1.939 178.375 176.600 -0.274 0.000 1.052 109 K CA 1.199 57.316 56.287 -0.283 0.000 0.945 109 K CB -0.253 32.062 32.500 -0.309 0.000 0.722 109 K HN 0.389 nan 8.250 nan 0.000 0.443 110 V N 0.874 120.730 119.914 -0.098 0.000 2.255 110 V HA -0.253 3.861 4.120 -0.011 0.000 0.243 110 V C 2.001 178.073 176.094 -0.036 0.000 1.038 110 V CA 1.524 63.808 62.300 -0.026 0.000 1.008 110 V CB -0.519 31.332 31.823 0.046 0.000 0.645 110 V HN 0.241 nan 8.190 nan 0.000 0.449 111 Y N 1.623 121.883 120.300 -0.066 0.000 2.073 111 Y HA -0.397 4.146 4.550 -0.011 0.000 0.270 111 Y C 2.169 177.969 175.900 -0.166 0.000 1.226 111 Y CA 2.440 60.505 58.100 -0.058 0.000 1.117 111 Y CB -0.852 37.641 38.460 0.055 0.000 0.939 111 Y HN 0.229 nan 8.280 nan 0.000 0.504 112 G N -0.705 108.050 108.800 -0.076 0.000 2.434 112 G HA2 -0.309 3.644 3.960 -0.011 0.000 0.214 112 G HA3 -0.309 3.644 3.960 -0.011 0.000 0.214 112 G C 1.517 176.173 174.900 -0.407 0.000 1.202 112 G CA 0.670 45.618 45.100 -0.254 0.000 0.788 112 G HN 0.496 nan 8.290 nan 0.000 0.539 113 F N 1.767 121.126 119.950 -0.985 0.000 2.063 113 F HA -0.221 4.300 4.527 -0.011 0.000 0.297 113 F C 2.467 178.100 175.800 -0.279 0.000 1.099 113 F CA 1.331 59.023 58.000 -0.513 0.000 1.220 113 F CB -0.833 37.934 39.000 -0.388 0.000 0.972 113 F HN 0.136 nan 8.300 nan 0.000 0.487 114 I N 0.020 120.406 120.570 -0.306 0.000 2.044 114 I HA -0.369 3.794 4.170 -0.011 0.000 0.234 114 I C 2.845 178.829 176.117 -0.223 0.000 1.031 114 I CA 2.013 63.107 61.300 -0.343 0.000 1.305 114 I CB -1.368 36.518 38.000 -0.190 0.000 1.026 114 I HN 0.297 nan 8.210 nan 0.000 0.392 115 G N -0.000 108.695 108.800 -0.175 0.000 2.547 115 G HA2 -0.308 3.646 3.960 -0.011 0.000 0.221 115 G HA3 -0.308 3.646 3.960 -0.011 0.000 0.221 115 G C 1.607 176.531 174.900 0.040 0.000 1.140 115 G CA 1.178 46.339 45.100 0.100 0.000 0.760 115 G HN 0.597 nan 8.290 nan 0.000 0.583 116 G N 1.202 109.955 108.800 -0.079 0.000 2.586 116 G HA2 -0.265 3.688 3.960 -0.011 0.000 0.218 116 G HA3 -0.265 3.688 3.960 -0.011 0.000 0.218 116 G C 1.763 176.488 174.900 -0.291 0.000 1.216 116 G CA 1.148 46.163 45.100 -0.141 0.000 0.786 116 G HN 0.466 nan 8.290 nan 0.000 0.583 117 I N 0.024 120.384 120.570 -0.349 0.000 2.069 117 I HA -0.181 3.982 4.170 -0.011 0.000 0.237 117 I C 2.376 178.305 176.117 -0.314 0.000 1.053 117 I CA 1.269 62.297 61.300 -0.454 0.000 1.311 117 I CB -0.516 36.747 38.000 -1.228 0.000 1.030 117 I HN 0.114 nan 8.210 nan 0.000 0.398 118 F N 0.767 120.622 119.950 -0.159 0.000 2.788 118 F HA -0.017 4.503 4.527 -0.011 0.000 0.300 118 F C 2.027 177.728 175.800 -0.164 0.000 1.229 118 F CA 0.044 57.964 58.000 -0.133 0.000 1.446 118 F CB -0.475 38.502 39.000 -0.039 0.000 1.118 118 F HN 0.117 nan 8.300 nan 0.000 0.579 119 G N -0.255 108.444 108.800 -0.167 0.000 2.789 119 G HA2 -0.067 3.886 3.960 -0.011 0.000 0.207 119 G HA3 -0.067 3.886 3.960 -0.011 0.000 0.207 119 G C 1.120 175.876 174.900 -0.240 0.000 1.153 119 G CA 0.042 44.934 45.100 -0.347 0.000 0.847 119 G HN 0.128 nan 8.290 nan 0.000 0.615 120 F N 0.945 120.845 119.950 -0.083 0.000 2.161 120 F HA 0.042 4.562 4.527 -0.011 0.000 0.300 120 F C 2.599 178.359 175.800 -0.065 0.000 1.089 120 F CA 1.282 59.257 58.000 -0.041 0.000 1.282 120 F CB -0.598 38.417 39.000 0.024 0.000 1.010 120 F HN 0.111 nan 8.300 nan 0.000 0.485 121 M N 0.355 120.000 119.600 0.075 0.000 2.066 121 M HA -0.242 4.231 4.480 -0.011 0.000 0.259 121 M C 2.462 178.709 176.300 -0.088 0.000 1.074 121 M CA 2.433 57.709 55.300 -0.040 0.000 1.114 121 M CB -0.429 32.147 32.600 -0.039 0.000 1.306 121 M HN 0.103 nan 8.290 nan 0.000 0.411 122 S N 0.884 116.532 115.700 -0.087 0.000 2.377 122 S HA -0.277 4.187 4.470 -0.011 0.000 0.224 122 S C 1.903 176.305 174.600 -0.329 0.000 1.042 122 S CA 2.045 60.156 58.200 -0.148 0.000 1.086 122 S CB -1.263 61.901 63.200 -0.060 0.000 0.995 122 S HN 0.676 nan 8.310 nan 0.000 0.428 123 I N 1.028 121.249 120.570 -0.581 0.000 2.069 123 I HA -0.242 3.922 4.170 -0.011 0.000 0.237 123 I C 2.659 178.571 176.117 -0.341 0.000 1.053 123 I CA 1.776 62.599 61.300 -0.795 0.000 1.311 123 I CB -0.191 37.319 38.000 -0.817 0.000 1.030 123 I HN 0.242 nan 8.210 nan 0.000 0.398 124 M N 0.302 119.804 119.600 -0.162 0.000 2.108 124 M HA -0.249 4.225 4.480 -0.011 0.000 0.257 124 M C 2.321 178.526 176.300 -0.159 0.000 1.071 124 M CA 2.280 57.510 55.300 -0.116 0.000 1.093 124 M CB -1.342 31.238 32.600 -0.034 0.000 1.345 124 M HN 0.347 nan 8.290 nan 0.000 0.403 125 T N 0.754 115.207 114.554 -0.168 0.000 2.652 125 T HA -0.200 4.143 4.350 -0.011 0.000 0.267 125 T C 1.850 176.421 174.700 -0.214 0.000 1.039 125 T CA 1.855 63.837 62.100 -0.196 0.000 1.153 125 T CB -0.198 68.588 68.868 -0.137 0.000 0.863 125 T HN 0.416 nan 8.240 nan 0.000 0.428 126 M N 0.830 120.328 119.600 -0.169 0.000 2.146 126 M HA -0.242 4.231 4.480 -0.011 0.000 0.256 126 M C 2.672 178.923 176.300 -0.082 0.000 1.075 126 M CA 1.847 57.087 55.300 -0.099 0.000 1.082 126 M CB -0.627 31.908 32.600 -0.109 0.000 1.355 126 M HN 0.353 nan 8.290 nan 0.000 0.402 127 A N 0.680 123.426 122.820 -0.123 0.000 1.849 127 A HA -0.232 4.082 4.320 -0.011 0.000 0.217 127 A C 2.082 179.570 177.584 -0.160 0.000 1.202 127 A CA 1.992 53.964 52.037 -0.109 0.000 0.629 127 A CB -0.643 18.277 19.000 -0.132 0.000 0.834 127 A HN 0.415 nan 8.150 nan 0.000 0.447 128 M N -0.368 119.071 119.600 -0.268 0.000 2.103 128 M HA -0.219 4.255 4.480 -0.011 0.000 0.255 128 M C 2.184 178.256 176.300 -0.380 0.000 1.074 128 M CA 1.571 56.611 55.300 -0.433 0.000 1.090 128 M CB -1.665 30.450 32.600 -0.809 0.000 1.325 128 M HN 0.473 nan 8.290 nan 0.000 0.403 129 I N 0.353 120.739 120.570 -0.307 0.000 2.076 129 I HA -0.355 3.808 4.170 -0.011 0.000 0.237 129 I C 2.600 178.737 176.117 0.032 0.000 1.059 129 I CA 1.943 63.242 61.300 -0.002 0.000 1.317 129 I CB -0.708 37.345 38.000 0.088 0.000 1.037 129 I HN 0.410 nan 8.210 nan 0.000 0.398 130 S N 1.051 116.758 115.700 0.012 0.000 2.413 130 S HA -0.249 4.215 4.470 -0.011 0.000 0.237 130 S C 1.864 176.383 174.600 -0.137 0.000 1.044 130 S CA 1.518 59.657 58.200 -0.102 0.000 1.024 130 S CB -0.963 62.178 63.200 -0.098 0.000 0.829 130 S HN 0.324 nan 8.310 nan 0.000 0.475 131 I N 2.819 123.349 120.570 -0.068 0.000 2.202 131 I HA -0.099 4.064 4.170 -0.011 0.000 0.242 131 I C 2.439 178.607 176.117 0.085 0.000 1.091 131 I CA 1.744 63.040 61.300 -0.007 0.000 1.368 131 I CB -0.710 37.276 38.000 -0.024 0.000 1.058 131 I HN 0.329 nan 8.210 nan 0.000 0.410 132 D N 0.373 120.833 120.400 0.100 0.000 2.103 132 D HA -0.235 4.398 4.640 -0.011 0.000 0.190 132 D C 2.278 178.621 176.300 0.072 0.000 0.997 132 D CA 1.523 55.605 54.000 0.135 0.000 0.833 132 D CB 0.051 40.984 40.800 0.222 0.000 0.961 132 D HN -0.025 nan 8.370 nan 0.000 0.447 133 R N -0.346 120.181 120.500 0.045 0.000 2.119 133 R HA -0.223 4.111 4.340 -0.011 0.000 0.246 133 R C 2.388 178.660 176.300 -0.046 0.000 1.146 133 R CA 1.456 57.555 56.100 -0.002 0.000 0.962 133 R CB -1.808 28.484 30.300 -0.012 0.000 0.863 133 R HN 0.525 nan 8.270 nan 0.000 0.442 134 Y N 2.129 122.323 120.300 -0.177 0.000 2.165 134 Y HA -0.144 4.402 4.550 -0.006 0.000 0.286 134 Y C 1.572 177.409 175.900 -0.105 0.000 1.155 134 Y CA 1.510 59.499 58.100 -0.186 0.000 1.164 134 Y CB -0.379 37.948 38.460 -0.222 0.000 0.978 134 Y HN 0.008 nan 8.280 nan 0.000 0.513 135 N N -0.196 118.410 118.700 -0.157 0.000 2.571 135 N HA -0.055 4.678 4.740 -0.011 0.000 0.189 135 N C 1.040 176.448 175.510 -0.170 0.000 1.154 135 N CA 1.099 54.028 53.050 -0.203 0.000 0.907 135 N CB 0.355 38.838 38.487 -0.006 0.000 0.977 135 N HN 0.370 nan 8.380 nan 0.000 0.449 136 V N -0.903 118.923 119.914 -0.146 0.000 3.562 136 V HA 0.204 4.317 4.120 -0.011 0.000 0.270 136 V C 1.121 177.136 176.094 -0.132 0.000 1.418 136 V CA 0.324 62.562 62.300 -0.105 0.000 1.033 136 V CB 0.658 32.453 31.823 -0.045 0.000 0.820 136 V HN -0.015 nan 8.190 nan 0.000 0.441 137 I N -0.053 120.412 120.570 -0.176 0.000 4.399 137 I HA 0.322 4.486 4.170 -0.011 0.000 0.301 137 I C 2.307 178.302 176.117 -0.204 0.000 1.198 137 I CA 1.331 62.526 61.300 -0.175 0.000 1.315 137 I CB -0.325 37.596 38.000 -0.132 0.000 1.452 137 I HN 0.118 nan 8.210 nan 0.000 0.457 138 G N 1.452 110.096 108.800 -0.260 0.000 2.394 138 G HA2 -0.060 3.893 3.960 -0.011 0.000 0.215 138 G HA3 -0.060 3.893 3.960 -0.011 0.000 0.215 138 G C 1.032 175.760 174.900 -0.286 0.000 1.165 138 G CA 0.122 45.086 45.100 -0.227 0.000 0.784 138 G HN 0.128 nan 8.290 nan 0.000 0.535 139 R N 0.904 121.091 120.500 -0.521 0.000 2.594 139 R HA 0.249 4.582 4.340 -0.011 0.000 0.272 139 R C -2.382 173.806 176.300 -0.187 0.000 1.074 139 R CA -1.499 54.388 56.100 -0.355 0.000 1.105 139 R CB 0.236 30.280 30.300 -0.427 0.000 1.008 139 R HN 0.075 nan 8.270 nan 0.000 0.472 140 P HA -0.121 nan 4.420 nan 0.000 0.264 140 P C 0.645 177.913 177.300 -0.052 0.000 1.183 140 P CA 0.375 63.443 63.100 -0.053 0.000 0.763 140 P CB 0.478 32.160 31.700 -0.030 0.000 0.807 141 M N 3.912 123.498 119.600 -0.022 0.000 2.124 141 M HA -0.367 4.106 4.480 -0.011 0.000 0.253 141 M C 1.714 177.999 176.300 -0.025 0.000 1.077 141 M CA 2.834 58.125 55.300 -0.014 0.000 1.085 141 M CB -0.653 31.959 32.600 0.020 0.000 1.320 141 M HN 0.457 nan 8.290 nan 0.000 0.404 142 A N -0.366 122.443 122.820 -0.019 0.000 1.917 142 A HA -0.149 4.165 4.320 -0.011 0.000 0.219 142 A C 2.123 179.693 177.584 -0.024 0.000 1.182 142 A CA 2.292 54.319 52.037 -0.018 0.000 0.633 142 A CB -1.112 17.880 19.000 -0.013 0.000 0.819 142 A HN 0.736 nan 8.150 nan 0.000 0.448 143 A N -0.731 122.067 122.820 -0.036 0.000 2.238 143 A HA 0.412 4.725 4.320 -0.011 0.000 0.210 143 A C 1.160 178.709 177.584 -0.058 0.000 1.179 143 A CA 0.449 52.461 52.037 -0.041 0.000 0.827 143 A CB -0.403 18.573 19.000 -0.041 0.000 0.856 143 A HN 0.344 nan 8.150 nan 0.000 0.488 144 S N 1.538 117.195 115.700 -0.072 0.000 2.561 144 S HA 0.187 4.650 4.470 -0.011 0.000 0.294 144 S C -0.097 174.473 174.600 -0.050 0.000 1.294 144 S CA 0.440 58.590 58.200 -0.083 0.000 1.055 144 S CB 0.273 63.429 63.200 -0.074 0.000 0.819 144 S HN 0.359 nan 8.310 nan 0.000 0.503 145 K N 2.829 123.201 120.400 -0.047 0.000 2.613 145 K HA 0.221 4.534 4.320 -0.011 0.000 0.248 145 K C -0.382 176.214 176.600 -0.006 0.000 0.959 145 K CA -0.637 55.641 56.287 -0.016 0.000 0.855 145 K CB 1.667 34.167 32.500 0.000 0.000 1.143 145 K HN 0.687 nan 8.250 nan 0.000 0.437 146 K N 1.253 121.653 120.400 -0.000 0.000 2.138 146 K HA 0.337 4.651 4.320 -0.011 0.000 0.251 146 K C 0.354 176.968 176.600 0.024 0.000 1.015 146 K CA -0.878 55.414 56.287 0.009 0.000 0.917 146 K CB 0.456 32.959 32.500 0.005 0.000 1.021 146 K HN 0.201 nan 8.250 nan 0.000 0.485 147 M N 2.136 121.754 119.600 0.030 0.000 2.245 147 M HA 0.000 4.474 4.480 -0.011 0.000 0.344 147 M C -0.610 175.701 176.300 0.019 0.000 1.170 147 M CA 0.632 55.951 55.300 0.032 0.000 1.135 147 M CB 0.638 33.244 32.600 0.011 0.000 1.574 147 M HN 0.797 nan 8.290 nan 0.000 0.452 148 S N 1.965 117.684 115.700 0.033 0.000 2.502 148 S HA 0.318 4.782 4.470 -0.011 0.000 0.304 148 S C 0.725 175.366 174.600 0.069 0.000 1.097 148 S CA -0.707 57.524 58.200 0.051 0.000 1.045 148 S CB 0.817 64.052 63.200 0.058 0.000 1.019 148 S HN 0.913 nan 8.310 nan 0.000 0.481 149 H N 2.353 121.417 119.070 -0.010 0.000 2.407 149 H HA -0.248 4.301 4.556 -0.012 0.000 0.293 149 H C 2.045 177.401 175.328 0.047 0.000 1.122 149 H CA 2.676 58.723 56.048 -0.001 0.000 1.232 149 H CB 0.052 29.800 29.762 -0.023 0.000 1.361 149 H HN 0.680 nan 8.280 nan 0.000 0.498 150 R N 0.419 120.992 120.500 0.122 0.000 2.104 150 R HA 0.006 4.340 4.340 -0.011 0.000 0.219 150 R C 2.518 178.889 176.300 0.118 0.000 1.150 150 R CA 1.776 57.938 56.100 0.104 0.000 0.900 150 R CB -0.644 29.716 30.300 0.100 0.000 0.804 150 R HN 0.260 nan 8.270 nan 0.000 0.448 151 R N -0.169 120.397 120.500 0.109 0.000 2.191 151 R HA -0.315 4.018 4.340 -0.011 0.000 0.248 151 R C 2.114 178.519 176.300 0.175 0.000 1.127 151 R CA 2.370 58.547 56.100 0.128 0.000 0.943 151 R CB -0.904 29.463 30.300 0.113 0.000 0.891 151 R HN 0.456 nan 8.270 nan 0.000 0.439 152 A N 0.679 123.585 122.820 0.144 0.000 1.870 152 A HA -0.304 4.009 4.320 -0.011 0.000 0.219 152 A C 2.024 179.757 177.584 0.247 0.000 1.286 152 A CA 2.067 54.199 52.037 0.158 0.000 0.682 152 A CB -1.256 17.636 19.000 -0.180 0.000 0.844 152 A HN 0.546 nan 8.150 nan 0.000 0.460 153 F N -0.053 119.877 119.950 -0.032 0.000 2.236 153 F HA -0.211 4.309 4.527 -0.012 0.000 0.302 153 F C 1.944 177.797 175.800 0.088 0.000 1.073 153 F CA 1.495 59.488 58.000 -0.012 0.000 1.336 153 F CB 0.009 38.914 39.000 -0.157 0.000 1.040 153 F HN 0.193 nan 8.300 nan 0.000 0.507 154 I N -0.071 120.650 120.570 0.251 0.000 2.162 154 I HA -0.287 3.876 4.170 -0.011 0.000 0.238 154 I C 2.324 178.534 176.117 0.156 0.000 1.076 154 I CA 1.500 62.913 61.300 0.189 0.000 1.353 154 I CB -1.066 37.046 38.000 0.185 0.000 1.063 154 I HN 0.218 nan 8.210 nan 0.000 0.408 155 M N 0.209 119.925 119.600 0.193 0.000 2.088 155 M HA -0.281 4.192 4.480 -0.011 0.000 0.256 155 M C 2.168 178.611 176.300 0.238 0.000 1.071 155 M CA 2.069 57.494 55.300 0.209 0.000 1.097 155 M CB -0.663 32.046 32.600 0.182 0.000 1.315 155 M HN 0.066 nan 8.290 nan 0.000 0.406 156 I N 0.235 120.940 120.570 0.226 0.000 2.074 156 I HA -0.360 3.803 4.170 -0.011 0.000 0.238 156 I C 2.149 178.415 176.117 0.248 0.000 1.037 156 I CA 1.716 63.154 61.300 0.230 0.000 1.301 156 I CB -0.794 37.262 38.000 0.094 0.000 1.016 156 I HN 0.274 nan 8.210 nan 0.000 0.400 157 I N -0.339 120.253 120.570 0.037 0.000 2.335 157 I HA -0.316 3.848 4.170 -0.011 0.000 0.251 157 I C 2.484 178.704 176.117 0.173 0.000 1.129 157 I CA 1.641 62.969 61.300 0.047 0.000 1.402 157 I CB -1.429 36.511 38.000 -0.100 0.000 1.069 157 I HN 0.271 nan 8.210 nan 0.000 0.424 158 F N 1.396 121.400 119.950 0.091 0.000 2.084 158 F HA -0.159 4.362 4.527 -0.010 0.000 0.296 158 F C 2.426 178.315 175.800 0.149 0.000 1.111 158 F CA 1.427 59.489 58.000 0.103 0.000 1.224 158 F CB -0.666 38.350 39.000 0.027 0.000 0.991 158 F HN -0.190 nan 8.300 nan 0.000 0.471 159 V N 0.431 120.366 119.914 0.034 0.000 2.217 159 V HA -0.373 3.740 4.120 -0.011 0.000 0.248 159 V C 2.120 178.195 176.094 -0.032 0.000 1.050 159 V CA 2.530 64.776 62.300 -0.091 0.000 1.007 159 V CB -1.126 30.699 31.823 0.003 0.000 0.639 159 V HN 0.608 nan 8.190 nan 0.000 0.452 160 W N -0.353 120.941 121.300 -0.010 0.000 2.274 160 W HA -0.315 4.339 4.660 -0.012 0.000 0.338 160 W C 2.398 178.903 176.519 -0.024 0.000 1.348 160 W CA 2.335 59.690 57.345 0.016 0.000 1.202 160 W CB -1.406 28.064 29.460 0.017 0.000 1.116 160 W HN 0.158 nan 8.180 nan 0.000 0.473 161 L N -1.490 119.858 121.223 0.207 0.000 2.095 161 L HA -0.393 3.940 4.340 -0.011 0.000 0.229 161 L C 2.367 179.222 176.870 -0.024 0.000 1.097 161 L CA 2.268 57.150 54.840 0.069 0.000 0.813 161 L CB -1.426 40.652 42.059 0.032 0.000 0.907 161 L HN 0.398 nan 8.230 nan 0.000 0.445 162 W N 0.940 122.048 121.300 -0.319 0.000 2.309 162 W HA -0.258 4.397 4.660 -0.009 0.000 0.326 162 W C 2.739 179.133 176.519 -0.209 0.000 1.222 162 W CA 2.136 59.268 57.345 -0.355 0.000 1.237 162 W CB -0.607 28.505 29.460 -0.579 0.000 1.180 162 W HN 0.165 nan 8.180 nan 0.000 0.456 163 S N 0.589 116.394 115.700 0.175 0.000 2.425 163 S HA -0.313 4.150 4.470 -0.011 0.000 0.256 163 S C 1.725 176.341 174.600 0.028 0.000 1.101 163 S CA 2.437 60.712 58.200 0.126 0.000 1.188 163 S CB -1.172 62.005 63.200 -0.039 0.000 1.085 163 S HN 0.220 nan 8.310 nan 0.000 0.439 164 V N 1.882 121.777 119.914 -0.030 0.000 2.223 164 V HA -0.172 3.942 4.120 -0.011 0.000 0.244 164 V C 2.204 178.274 176.094 -0.040 0.000 1.045 164 V CA 2.021 64.323 62.300 0.004 0.000 1.000 164 V CB -0.739 31.125 31.823 0.068 0.000 0.635 164 V HN 0.476 nan 8.190 nan 0.000 0.445 165 L N 0.117 121.182 121.223 -0.263 0.000 2.056 165 L HA -0.292 4.042 4.340 -0.011 0.000 0.237 165 L C 1.997 178.513 176.870 -0.590 0.000 1.106 165 L CA 2.681 57.182 54.840 -0.565 0.000 0.829 165 L CB -1.225 40.177 42.059 -1.095 0.000 0.924 165 L HN 0.534 nan 8.230 nan 0.000 0.447 166 W N -1.246 119.812 121.300 -0.403 0.000 2.848 166 W HA 0.192 4.845 4.660 -0.011 0.000 0.241 166 W C 1.885 178.238 176.519 -0.277 0.000 1.289 166 W CA 0.231 57.281 57.345 -0.491 0.000 1.396 166 W CB -0.311 28.584 29.460 -0.941 0.000 1.138 166 W HN 0.422 nan 8.180 nan 0.000 0.677 167 A N -0.820 122.114 122.820 0.189 0.000 2.456 167 A HA 0.186 4.499 4.320 -0.011 0.000 0.237 167 A C 1.333 179.184 177.584 0.444 0.000 1.217 167 A CA -0.253 52.068 52.037 0.472 0.000 0.962 167 A CB -0.187 19.230 19.000 0.695 0.000 1.079 167 A HN 0.312 nan 8.150 nan 0.000 0.536 168 I N -0.276 120.453 120.570 0.265 0.000 3.059 168 I HA 0.048 4.211 4.170 -0.011 0.000 0.270 168 I C 2.129 178.234 176.117 -0.020 0.000 1.238 168 I CA 0.922 62.219 61.300 -0.006 0.000 1.478 168 I CB -0.022 38.019 38.000 0.068 0.000 1.097 168 I HN 0.319 nan 8.210 nan 0.000 0.455 169 G N 2.258 111.124 108.800 0.110 0.000 2.672 169 G HA2 -0.275 3.678 3.960 -0.011 0.000 0.218 169 G HA3 -0.275 3.678 3.960 -0.011 0.000 0.218 169 G C -0.575 174.410 174.900 0.142 0.000 1.238 169 G CA 1.261 46.505 45.100 0.241 0.000 0.791 169 G HN 0.311 nan 8.290 nan 0.000 0.606 170 P HA -0.107 nan 4.420 nan 0.000 0.217 170 P C 1.805 179.095 177.300 -0.016 0.000 1.148 170 P CA 0.676 63.726 63.100 -0.084 0.000 0.834 170 P CB -0.039 31.400 31.700 -0.435 0.000 0.783 171 I N -2.196 118.270 120.570 -0.173 0.000 3.010 171 I HA -0.113 4.051 4.170 -0.011 0.000 0.271 171 I C 0.709 176.536 176.117 -0.484 0.000 1.293 171 I CA 1.452 62.492 61.300 -0.433 0.000 1.452 171 I CB -1.027 36.451 38.000 -0.870 0.000 1.082 171 I HN -0.039 nan 8.210 nan 0.000 0.484 172 F N -0.752 119.225 119.950 0.044 0.000 2.790 172 F HA 0.329 4.849 4.527 -0.011 0.000 0.371 172 F C 1.517 177.386 175.800 0.114 0.000 1.293 172 F CA 0.105 58.146 58.000 0.069 0.000 1.205 172 F CB 0.516 39.554 39.000 0.063 0.000 1.047 172 F HN 0.086 nan 8.300 nan 0.000 0.510 173 G N 0.163 109.107 108.800 0.241 0.000 2.228 173 G HA2 -0.373 3.580 3.960 -0.011 0.000 0.270 173 G HA3 -0.373 3.580 3.960 -0.011 0.000 0.270 173 G C 0.065 175.126 174.900 0.268 0.000 0.976 173 G CA 0.185 45.416 45.100 0.218 0.000 0.636 173 G HN 0.470 nan 8.290 nan 0.000 0.542 174 W N 2.462 123.817 121.300 0.090 0.000 2.422 174 W HA 0.528 5.182 4.660 -0.011 0.000 0.349 174 W C 0.850 177.397 176.519 0.047 0.000 1.062 174 W CA 0.097 57.485 57.345 0.072 0.000 1.497 174 W CB -0.334 29.178 29.460 0.087 0.000 1.407 174 W HN 1.400 nan 8.180 nan 0.000 0.393 175 G N 2.420 111.266 108.800 0.077 0.000 2.508 175 G HA2 0.423 4.377 3.960 -0.011 0.000 0.220 175 G HA3 0.423 4.377 3.960 -0.011 0.000 0.220 175 G C -0.637 174.242 174.900 -0.035 0.000 1.287 175 G CA -0.133 44.919 45.100 -0.080 0.000 0.916 175 G HN 1.913 nan 8.290 nan 0.000 0.574 176 A N -2.427 120.319 122.820 -0.124 0.000 2.555 176 A HA 0.645 4.958 4.320 -0.011 0.000 0.299 176 A C -1.619 175.891 177.584 -0.125 0.000 0.962 176 A CA -0.153 51.841 52.037 -0.072 0.000 0.646 176 A CB 0.082 19.111 19.000 0.049 0.000 1.327 176 A HN 2.004 nan 8.150 nan 0.000 0.428 177 Y N 0.502 120.814 120.300 0.019 0.000 2.341 177 Y HA 0.737 5.280 4.550 -0.011 0.000 0.338 177 Y C 0.962 176.814 175.900 -0.080 0.000 0.965 177 Y CA 0.135 58.235 58.100 -0.000 0.000 1.108 177 Y CB 2.660 41.113 38.460 -0.013 0.000 1.180 177 Y HN 0.841 nan 8.280 nan 0.000 0.458 178 T N 1.867 116.449 114.554 0.046 0.000 2.572 178 T HA 0.493 4.836 4.350 -0.011 0.000 0.274 178 T C -0.434 174.146 174.700 -0.200 0.000 0.949 178 T CA -0.865 61.204 62.100 -0.052 0.000 1.126 178 T CB 0.928 69.815 68.868 0.032 0.000 1.478 178 T HN 0.345 nan 8.240 nan 0.000 0.492 179 L N 0.962 122.031 121.223 -0.257 0.000 2.479 179 L HA 0.612 4.946 4.340 -0.011 0.000 0.249 179 L C 0.477 177.059 176.870 -0.481 0.000 1.178 179 L CA -0.080 54.509 54.840 -0.419 0.000 0.811 179 L CB 0.681 42.509 42.059 -0.386 0.000 1.187 179 L HN 0.899 nan 8.230 nan 0.000 0.480 180 E N -1.286 118.510 120.200 -0.675 0.000 2.343 180 E HA 0.427 4.770 4.350 -0.011 0.000 0.257 180 E C 0.413 176.230 176.600 -1.304 0.000 1.079 180 E CA -0.365 55.346 56.400 -1.149 0.000 0.891 180 E CB 0.317 29.705 29.700 -0.519 0.000 1.732 180 E HN 0.588 nan 8.360 nan 0.000 0.465 181 G N 0.180 108.021 108.800 -1.598 0.000 2.679 181 G HA2 -0.397 3.556 3.960 -0.011 0.000 0.373 181 G HA3 -0.397 3.556 3.960 -0.011 0.000 0.373 181 G C 0.913 175.465 174.900 -0.580 0.000 1.114 181 G CA 1.652 46.204 45.100 -0.914 0.000 0.898 181 G HN 0.896 nan 8.290 nan 0.000 0.648 182 V N 2.051 121.803 119.914 -0.271 0.000 3.415 182 V HA 0.331 4.445 4.120 -0.011 0.000 0.325 182 V C 1.333 177.501 176.094 0.123 0.000 1.313 182 V CA 0.997 63.273 62.300 -0.040 0.000 1.228 182 V CB -1.008 30.687 31.823 -0.213 0.000 1.131 182 V HN 0.795 nan 8.190 nan 0.000 0.433 183 L N -2.979 118.159 121.223 -0.142 0.000 4.179 183 L HA -0.317 4.017 4.340 -0.011 0.000 0.418 183 L C 1.350 178.206 176.870 -0.024 0.000 1.168 183 L CA 0.460 55.217 54.840 -0.138 0.000 0.972 183 L CB -3.054 38.986 42.059 -0.031 0.000 2.005 183 L HN 0.501 nan 8.230 nan 0.000 0.935 184 C N -0.522 118.793 119.300 0.025 0.000 2.535 184 C HA 0.100 4.554 4.460 -0.011 0.000 0.310 184 C C 1.860 176.841 174.990 -0.014 0.000 1.344 184 C CA 0.664 59.762 59.018 0.134 0.000 1.831 184 C CB -0.405 27.500 27.740 0.276 0.000 2.284 184 C HN 0.827 nan 8.230 nan 0.000 0.523 185 N N -0.104 118.472 118.700 -0.207 0.000 2.531 185 N HA 0.323 5.056 4.740 -0.011 0.000 0.301 185 N C -0.591 174.448 175.510 -0.786 0.000 1.310 185 N CA 0.132 52.903 53.050 -0.465 0.000 0.949 185 N CB 0.084 38.443 38.487 -0.213 0.000 1.111 185 N HN 0.277 nan 8.380 nan 0.000 0.565 186 c N -2.951 115.150 118.600 -0.831 0.000 3.213 186 c HA 0.856 5.419 4.570 -0.011 0.000 0.319 186 c C -0.007 174.021 174.090 -0.104 0.000 1.386 186 c CA -0.231 55.731 56.329 -0.612 0.000 1.494 186 c CB 1.495 43.510 42.510 -0.825 0.000 1.905 186 c HN 0.960 nan 8.230 nan 0.000 0.456 187 S N -0.910 114.829 115.700 0.066 0.000 2.654 187 S HA 0.631 5.094 4.470 -0.011 0.000 0.267 187 S C -1.558 173.302 174.600 0.433 0.000 1.151 187 S CA -0.514 57.879 58.200 0.323 0.000 0.873 187 S CB 0.040 63.417 63.200 0.296 0.000 1.181 187 S HN 1.077 nan 8.310 nan 0.000 0.489 188 F N 1.688 121.853 119.950 0.359 0.000 2.378 188 F HA 0.746 5.266 4.527 -0.011 0.000 0.319 188 F C 0.179 176.045 175.800 0.110 0.000 1.155 188 F CA -0.736 57.338 58.000 0.123 0.000 1.157 188 F CB 0.095 39.106 39.000 0.017 0.000 1.252 188 F HN 0.409 nan 8.300 nan 0.000 0.550 189 D N 1.319 121.713 120.400 -0.011 0.000 2.347 189 D HA 0.130 4.763 4.640 -0.011 0.000 0.235 189 D C -0.211 176.000 176.300 -0.150 0.000 1.149 189 D CA -0.131 53.747 54.000 -0.204 0.000 0.850 189 D CB 0.151 40.877 40.800 -0.122 0.000 1.061 189 D HN 0.600 nan 8.370 nan 0.000 0.487 190 Y N 2.365 122.440 120.300 -0.375 0.000 2.500 190 Y HA 0.350 4.893 4.550 -0.011 0.000 0.246 190 Y C 0.811 176.515 175.900 -0.326 0.000 1.146 190 Y CA -0.512 57.403 58.100 -0.309 0.000 1.230 190 Y CB -0.324 37.858 38.460 -0.463 0.000 1.214 190 Y HN 0.154 nan 8.280 nan 0.000 0.526 191 I N 0.442 120.673 120.570 -0.566 0.000 2.883 191 I HA -0.031 4.132 4.170 -0.011 0.000 0.230 191 I C 1.332 177.189 176.117 -0.433 0.000 1.052 191 I CA 0.687 61.630 61.300 -0.594 0.000 1.434 191 I CB -0.760 36.670 38.000 -0.949 0.000 1.269 191 I HN 0.155 nan 8.210 nan 0.000 0.436 192 S N 2.360 117.802 115.700 -0.431 0.000 2.931 192 S HA -0.139 4.325 4.470 -0.011 0.000 0.342 192 S C 0.692 175.214 174.600 -0.131 0.000 1.220 192 S CA 0.132 58.221 58.200 -0.185 0.000 1.045 192 S CB -0.173 62.980 63.200 -0.078 0.000 0.758 192 S HN 0.279 nan 8.310 nan 0.000 0.508 193 R N 3.165 123.608 120.500 -0.095 0.000 3.179 193 R HA 0.167 4.501 4.340 -0.011 0.000 0.317 193 R C 0.315 176.608 176.300 -0.011 0.000 1.331 193 R CA -0.339 55.717 56.100 -0.073 0.000 1.184 193 R CB -0.135 30.113 30.300 -0.087 0.000 1.408 193 R HN 0.774 nan 8.270 nan 0.000 0.598 194 D N -0.427 119.978 120.400 0.008 0.000 2.383 194 D HA -0.035 4.599 4.640 -0.011 0.000 0.248 194 D C 0.693 177.031 176.300 0.063 0.000 1.170 194 D CA -0.224 53.797 54.000 0.036 0.000 0.977 194 D CB 1.534 42.360 40.800 0.044 0.000 1.120 194 D HN -0.075 nan 8.370 nan 0.000 0.481 195 S N 0.578 116.321 115.700 0.072 0.000 2.370 195 S HA -0.183 4.281 4.470 -0.011 0.000 0.226 195 S C 1.738 176.425 174.600 0.145 0.000 1.033 195 S CA 2.163 60.420 58.200 0.095 0.000 1.011 195 S CB -0.484 62.761 63.200 0.076 0.000 0.852 195 S HN 0.654 nan 8.310 nan 0.000 0.457 196 T N 1.134 115.779 114.554 0.152 0.000 2.668 196 T HA -0.062 4.281 4.350 -0.011 0.000 0.262 196 T C 2.002 176.869 174.700 0.278 0.000 1.045 196 T CA 1.865 64.114 62.100 0.248 0.000 1.152 196 T CB -1.134 67.857 68.868 0.205 0.000 0.864 196 T HN 0.471 nan 8.240 nan 0.000 0.419 197 T N 1.672 116.315 114.554 0.149 0.000 2.622 197 T HA -0.130 4.213 4.350 -0.011 0.000 0.266 197 T C 2.059 176.791 174.700 0.053 0.000 1.047 197 T CA 1.477 63.618 62.100 0.068 0.000 1.159 197 T CB -0.303 68.579 68.868 0.023 0.000 0.863 197 T HN 0.287 nan 8.240 nan 0.000 0.422 198 R N 0.997 121.536 120.500 0.065 0.000 2.119 198 R HA -0.184 4.149 4.340 -0.011 0.000 0.246 198 R C 2.657 179.037 176.300 0.134 0.000 1.146 198 R CA 2.081 58.226 56.100 0.075 0.000 0.962 198 R CB -0.413 29.938 30.300 0.085 0.000 0.863 198 R HN 0.555 nan 8.270 nan 0.000 0.442 199 S N 0.285 116.109 115.700 0.208 0.000 2.359 199 S HA -0.236 4.227 4.470 -0.011 0.000 0.224 199 S C 1.702 176.467 174.600 0.275 0.000 1.035 199 S CA 1.529 59.922 58.200 0.321 0.000 1.018 199 S CB -0.794 62.694 63.200 0.479 0.000 0.876 199 S HN 0.535 nan 8.310 nan 0.000 0.448 200 N N 2.052 120.730 118.700 -0.036 0.000 2.039 200 N HA -0.107 4.627 4.740 -0.011 0.000 0.193 200 N C 1.684 177.001 175.510 -0.322 0.000 1.044 200 N CA 1.814 54.377 53.050 -0.812 0.000 0.847 200 N CB -0.520 37.166 38.487 -1.335 0.000 1.030 200 N HN 0.307 nan 8.380 nan 0.000 0.422 201 I N 1.066 121.563 120.570 -0.120 0.000 2.121 201 I HA -0.318 3.846 4.170 -0.011 0.000 0.243 201 I C 2.232 178.437 176.117 0.146 0.000 1.047 201 I CA 1.307 62.641 61.300 0.057 0.000 1.308 201 I CB -1.497 36.587 38.000 0.139 0.000 1.015 201 I HN 0.343 nan 8.210 nan 0.000 0.410 202 L N -0.377 120.922 121.223 0.127 0.000 2.083 202 L HA -0.251 4.082 4.340 -0.011 0.000 0.209 202 L C 2.881 179.823 176.870 0.121 0.000 1.083 202 L CA 1.299 56.233 54.840 0.158 0.000 0.752 202 L CB -0.602 41.541 42.059 0.140 0.000 0.899 202 L HN 0.352 nan 8.230 nan 0.000 0.433 203 C N -0.303 119.007 119.300 0.017 0.000 2.413 203 C HA -0.232 4.222 4.460 -0.011 0.000 0.277 203 C C 2.928 177.759 174.990 -0.265 0.000 1.228 203 C CA 0.836 59.763 59.018 -0.151 0.000 1.731 203 C CB -0.585 27.088 27.740 -0.111 0.000 2.042 203 C HN 0.471 nan 8.230 nan 0.000 0.468 204 M N -0.554 118.931 119.600 -0.191 0.000 2.113 204 M HA -0.259 4.215 4.480 -0.011 0.000 0.255 204 M C 1.984 178.217 176.300 -0.112 0.000 1.073 204 M CA 2.240 57.427 55.300 -0.188 0.000 1.091 204 M CB -0.655 31.853 32.600 -0.153 0.000 1.309 204 M HN 0.354 nan 8.290 nan 0.000 0.407 205 F N -0.089 119.801 119.950 -0.101 0.000 2.102 205 F HA -0.215 4.305 4.527 -0.011 0.000 0.298 205 F C 2.137 178.015 175.800 0.130 0.000 1.105 205 F CA 1.459 59.436 58.000 -0.039 0.000 1.239 205 F CB -0.506 38.580 39.000 0.142 0.000 0.991 205 F HN 0.033 nan 8.300 nan 0.000 0.474 206 I N -0.508 120.332 120.570 0.449 0.000 2.286 206 I HA -0.228 3.936 4.170 -0.011 0.000 0.245 206 I C 2.134 178.320 176.117 0.116 0.000 1.104 206 I CA 1.373 62.935 61.300 0.436 0.000 1.397 206 I CB -0.569 37.546 38.000 0.192 0.000 1.072 206 I HN 0.021 nan 8.210 nan 0.000 0.417 207 L N -0.934 120.150 121.223 -0.232 0.000 2.145 207 L HA 0.118 4.451 4.340 -0.011 0.000 0.201 207 L C 2.327 178.977 176.870 -0.366 0.000 1.075 207 L CA 1.155 55.677 54.840 -0.530 0.000 0.773 207 L CB -1.142 39.940 42.059 -1.629 0.000 0.936 207 L HN 0.273 nan 8.230 nan 0.000 0.451 208 G N -1.669 106.850 108.800 -0.469 0.000 2.880 208 G HA2 -0.107 3.846 3.960 -0.011 0.000 0.209 208 G HA3 -0.107 3.846 3.960 -0.011 0.000 0.209 208 G C 1.000 176.036 174.900 0.227 0.000 1.157 208 G CA 0.158 45.079 45.100 -0.298 0.000 0.779 208 G HN 0.278 nan 8.290 nan 0.000 0.539 209 F N -1.199 118.700 119.950 -0.085 0.000 2.212 209 F HA 0.382 4.903 4.527 -0.010 0.000 0.262 209 F C 1.837 177.571 175.800 -0.110 0.000 0.906 209 F CA -0.413 57.500 58.000 -0.146 0.000 1.127 209 F CB -0.131 38.611 39.000 -0.429 0.000 1.178 209 F HN 0.007 nan 8.300 nan 0.000 0.779 210 F N 1.159 121.110 119.950 0.001 0.000 2.084 210 F HA 0.048 4.568 4.527 -0.012 0.000 0.296 210 F C 2.685 178.426 175.800 -0.098 0.000 1.111 210 F CA 1.418 59.348 58.000 -0.116 0.000 1.224 210 F CB -1.199 37.839 39.000 0.064 0.000 0.991 210 F HN 0.151 nan 8.300 nan 0.000 0.471 211 G N 0.868 109.779 108.800 0.185 0.000 2.679 211 G HA2 -0.299 3.654 3.960 -0.011 0.000 0.222 211 G HA3 -0.299 3.654 3.960 -0.011 0.000 0.222 211 G C -0.903 174.014 174.900 0.029 0.000 1.164 211 G CA 1.374 46.545 45.100 0.119 0.000 0.769 211 G HN 0.264 nan 8.290 nan 0.000 0.610 212 P HA 0.007 nan 4.420 nan 0.000 0.213 212 P C 2.099 179.363 177.300 -0.060 0.000 1.170 212 P CA 0.561 63.615 63.100 -0.076 0.000 0.889 212 P CB -0.038 31.599 31.700 -0.104 0.000 0.782 213 I N -0.876 119.620 120.570 -0.123 0.000 2.147 213 I HA -0.274 3.889 4.170 -0.011 0.000 0.245 213 I C 2.392 178.564 176.117 0.091 0.000 1.059 213 I CA 1.725 62.992 61.300 -0.055 0.000 1.320 213 I CB -1.559 36.345 38.000 -0.160 0.000 1.021 213 I HN -0.009 nan 8.210 nan 0.000 0.415 214 L N 0.128 121.401 121.223 0.084 0.000 1.997 214 L HA -0.285 4.049 4.340 -0.011 0.000 0.216 214 L C 2.601 179.586 176.870 0.192 0.000 1.074 214 L CA 1.755 56.675 54.840 0.133 0.000 0.763 214 L CB -0.308 41.785 42.059 0.058 0.000 0.890 214 L HN 0.170 nan 8.230 nan 0.000 0.434 215 I N -0.875 119.752 120.570 0.095 0.000 2.127 215 I HA -0.349 3.815 4.170 -0.011 0.000 0.241 215 I C 2.360 178.569 176.117 0.154 0.000 1.075 215 I CA 1.361 62.726 61.300 0.108 0.000 1.334 215 I CB -0.308 37.687 38.000 -0.009 0.000 1.040 215 I HN 0.167 nan 8.210 nan 0.000 0.405 216 I N 0.499 121.143 120.570 0.123 0.000 2.091 216 I HA -0.356 3.807 4.170 -0.011 0.000 0.239 216 I C 2.392 178.656 176.117 0.245 0.000 1.061 216 I CA 1.874 63.280 61.300 0.177 0.000 1.317 216 I CB -0.809 37.312 38.000 0.202 0.000 1.031 216 I HN 0.147 nan 8.210 nan 0.000 0.401 217 F N 0.873 120.925 119.950 0.170 0.000 2.091 217 F HA -0.345 4.177 4.527 -0.008 0.000 0.299 217 F C 2.439 178.333 175.800 0.156 0.000 1.103 217 F CA 1.635 59.745 58.000 0.182 0.000 1.228 217 F CB -0.821 38.254 39.000 0.125 0.000 0.984 217 F HN 0.142 nan 8.300 nan 0.000 0.477 218 F N 0.599 120.496 119.950 -0.088 0.000 2.184 218 F HA -0.291 4.230 4.527 -0.010 0.000 0.301 218 F C 2.073 177.706 175.800 -0.279 0.000 1.076 218 F CA 1.567 59.441 58.000 -0.210 0.000 1.295 218 F CB -1.202 37.735 39.000 -0.106 0.000 1.026 218 F HN 0.154 nan 8.300 nan 0.000 0.494 219 C N -0.614 118.329 119.300 -0.596 0.000 2.675 219 C HA -0.098 4.356 4.460 -0.011 0.000 0.285 219 C C 2.158 176.838 174.990 -0.516 0.000 1.282 219 C CA 0.619 59.205 59.018 -0.720 0.000 1.708 219 C CB -1.540 25.824 27.740 -0.626 0.000 2.134 219 C HN 0.475 nan 8.230 nan 0.000 0.494 220 Y N 0.038 120.212 120.300 -0.210 0.000 2.766 220 Y HA -0.070 4.474 4.550 -0.010 0.000 0.341 220 Y C 1.561 177.346 175.900 -0.191 0.000 1.217 220 Y CA 0.571 58.581 58.100 -0.149 0.000 1.289 220 Y CB -0.663 37.761 38.460 -0.060 0.000 1.060 220 Y HN 0.443 nan 8.280 nan 0.000 0.496 221 F N -0.227 119.493 119.950 -0.383 0.000 2.362 221 F HA 0.087 4.608 4.527 -0.010 0.000 0.264 221 F C 1.991 177.622 175.800 -0.281 0.000 0.905 221 F CA 0.350 58.122 58.000 -0.381 0.000 1.142 221 F CB -0.666 37.920 39.000 -0.690 0.000 1.250 221 F HN -0.102 nan 8.300 nan 0.000 0.771 222 N N 0.732 119.356 118.700 -0.127 0.000 2.242 222 N HA -0.250 4.483 4.740 -0.011 0.000 0.191 222 N C 1.696 177.131 175.510 -0.125 0.000 1.005 222 N CA 1.993 54.959 53.050 -0.139 0.000 0.877 222 N CB -0.208 38.080 38.487 -0.331 0.000 0.983 222 N HN 0.472 nan 8.380 nan 0.000 0.439 223 I N -1.014 119.463 120.570 -0.155 0.000 2.260 223 I HA -0.188 3.975 4.170 -0.011 0.000 0.237 223 I C 2.038 178.073 176.117 -0.138 0.000 1.075 223 I CA 0.392 61.621 61.300 -0.118 0.000 1.376 223 I CB -0.316 37.626 38.000 -0.096 0.000 1.107 223 I HN -0.002 nan 8.210 nan 0.000 0.420 224 V N 0.748 120.565 119.914 -0.161 0.000 2.233 224 V HA -0.429 3.684 4.120 -0.011 0.000 0.252 224 V C 2.504 178.460 176.094 -0.229 0.000 1.063 224 V CA 2.683 64.871 62.300 -0.187 0.000 1.032 224 V CB -0.519 31.159 31.823 -0.242 0.000 0.645 224 V HN 0.460 nan 8.190 nan 0.000 0.446 225 M N -0.617 118.768 119.600 -0.357 0.000 2.202 225 M HA -0.141 4.333 4.480 -0.011 0.000 0.262 225 M C 1.962 178.181 176.300 -0.134 0.000 1.063 225 M CA 1.844 56.975 55.300 -0.282 0.000 1.097 225 M CB -0.177 32.215 32.600 -0.347 0.000 1.382 225 M HN 0.262 nan 8.290 nan 0.000 0.413 226 S N -0.915 114.719 115.700 -0.110 0.000 2.754 226 S HA 0.047 4.511 4.470 -0.011 0.000 0.223 226 S C 1.278 175.859 174.600 -0.032 0.000 0.951 226 S CA 0.135 58.300 58.200 -0.058 0.000 0.954 226 S CB -0.246 62.920 63.200 -0.057 0.000 0.780 226 S HN 0.436 nan 8.310 nan 0.000 0.509 227 V N 0.071 119.962 119.914 -0.039 0.000 2.825 227 V HA 0.024 4.137 4.120 -0.011 0.000 0.246 227 V C 2.197 178.320 176.094 0.049 0.000 1.068 227 V CA 1.731 64.039 62.300 0.013 0.000 1.088 227 V CB -0.223 31.589 31.823 -0.017 0.000 0.733 227 V HN 0.555 nan 8.190 nan 0.000 0.468 228 S N 1.194 116.894 115.700 -0.000 0.000 2.369 228 S HA -0.345 4.118 4.470 -0.011 0.000 0.225 228 S C 1.944 176.551 174.600 0.010 0.000 1.043 228 S CA 2.787 60.986 58.200 -0.002 0.000 1.074 228 S CB -0.724 62.464 63.200 -0.021 0.000 0.962 228 S HN 0.831 nan 8.310 nan 0.000 0.433 229 N N 0.358 119.066 118.700 0.013 0.000 2.223 229 N HA -0.178 4.556 4.740 -0.011 0.000 0.185 229 N C 1.869 177.396 175.510 0.028 0.000 1.016 229 N CA 1.905 54.963 53.050 0.013 0.000 0.863 229 N CB -0.582 37.912 38.487 0.011 0.000 0.983 229 N HN 0.691 nan 8.380 nan 0.000 0.429 230 H N -0.008 119.041 119.070 -0.036 0.000 2.387 230 H HA -0.083 4.467 4.556 -0.009 0.000 0.299 230 H C 0.735 176.047 175.328 -0.026 0.000 1.099 230 H CA 1.502 57.530 56.048 -0.033 0.000 1.315 230 H CB 0.267 30.007 29.762 -0.037 0.000 1.380 230 H HN 0.298 nan 8.280 nan 0.000 0.513 231 E N 1.052 121.130 120.200 -0.203 0.000 2.204 231 E HA -0.105 4.239 4.350 -0.011 0.000 0.195 231 E C 2.085 178.576 176.600 -0.182 0.000 0.990 231 E CA 0.688 56.949 56.400 -0.232 0.000 0.821 231 E CB -0.141 29.508 29.700 -0.086 0.000 0.750 231 E HN 0.561 nan 8.360 nan 0.000 0.477 232 K N 0.429 120.753 120.400 -0.126 0.000 2.186 232 K HA -0.008 4.306 4.320 -0.011 0.000 0.202 232 K C 2.034 178.574 176.600 -0.099 0.000 1.052 232 K CA 0.637 56.873 56.287 -0.086 0.000 0.965 232 K CB 0.112 32.582 32.500 -0.050 0.000 0.746 232 K HN 0.034 nan 8.250 nan 0.000 0.457 233 E N 0.089 120.215 120.200 -0.125 0.000 2.285 233 E HA -0.067 4.276 4.350 -0.011 0.000 0.194 233 E C 1.463 177.977 176.600 -0.143 0.000 0.997 233 E CA 0.555 56.895 56.400 -0.100 0.000 0.845 233 E CB 0.264 29.936 29.700 -0.045 0.000 0.782 233 E HN 0.031 nan 8.360 nan 0.000 0.491 234 M N -1.076 118.356 119.600 -0.280 0.000 2.495 234 M HA 0.240 4.714 4.480 -0.011 0.000 0.237 234 M C 1.102 177.313 176.300 -0.148 0.000 1.131 234 M CA 0.265 55.414 55.300 -0.250 0.000 1.032 234 M CB 0.718 33.035 32.600 -0.472 0.000 1.513 234 M HN 0.093 nan 8.290 nan 0.000 0.488 235 A N -1.399 121.344 122.820 -0.129 0.000 2.026 235 A HA 0.594 4.907 4.320 -0.011 0.000 0.201 235 A C 1.983 179.532 177.584 -0.059 0.000 1.318 235 A CA 0.610 52.598 52.037 -0.082 0.000 0.857 235 A CB -0.625 18.329 19.000 -0.077 0.000 0.939 235 A HN 0.381 nan 8.150 nan 0.000 0.476 236 A N -1.546 121.237 122.820 -0.061 0.000 2.067 236 A HA 0.235 4.548 4.320 -0.011 0.000 0.217 236 A C 1.571 179.134 177.584 -0.035 0.000 1.156 236 A CA 1.585 53.597 52.037 -0.042 0.000 0.683 236 A CB -0.251 18.726 19.000 -0.039 0.000 0.808 236 A HN 0.399 nan 8.150 nan 0.000 0.455 237 M N -0.932 118.643 119.600 -0.040 0.000 2.685 237 M HA 0.519 4.992 4.480 -0.011 0.000 0.355 237 M C 0.835 177.118 176.300 -0.029 0.000 1.197 237 M CA 0.212 55.495 55.300 -0.029 0.000 0.947 237 M CB 0.284 32.869 32.600 -0.024 0.000 1.346 237 M HN 0.239 nan 8.290 nan 0.000 0.516 238 A N -0.974 121.825 122.820 -0.034 0.000 2.431 238 A HA 0.245 4.558 4.320 -0.011 0.000 0.239 238 A C 1.794 179.363 177.584 -0.024 0.000 1.230 238 A CA 0.043 52.062 52.037 -0.031 0.000 0.928 238 A CB -0.025 18.950 19.000 -0.041 0.000 1.006 238 A HN 0.455 nan 8.150 nan 0.000 0.520 239 K N -0.404 119.982 120.400 -0.023 0.000 2.214 239 K HA 0.056 4.370 4.320 -0.011 0.000 0.201 239 K C 1.837 178.428 176.600 -0.015 0.000 1.049 239 K CA 0.380 56.656 56.287 -0.019 0.000 0.978 239 K CB 0.011 32.500 32.500 -0.019 0.000 0.842 239 K HN 0.148 nan 8.250 nan 0.000 0.474 240 R N 1.257 121.748 120.500 -0.015 0.000 2.357 240 R HA 0.013 4.346 4.340 -0.011 0.000 0.202 240 R C -0.226 176.068 176.300 -0.011 0.000 1.047 240 R CA 0.542 56.635 56.100 -0.012 0.000 1.034 240 R CB -0.558 29.735 30.300 -0.012 0.000 0.875 240 R HN 0.187 nan 8.270 nan 0.000 0.473 241 L N -1.925 119.291 121.223 -0.011 0.000 2.279 241 L HA 0.596 4.929 4.340 -0.011 0.000 0.262 241 L C -0.381 176.484 176.870 -0.009 0.000 1.019 241 L CA -1.666 53.168 54.840 -0.010 0.000 0.823 241 L CB 0.343 42.396 42.059 -0.010 0.000 1.358 241 L HN -0.160 nan 8.230 nan 0.000 0.432 242 N N 0.182 118.877 118.700 -0.008 0.000 2.285 242 N HA 0.247 4.980 4.740 -0.011 0.000 0.262 242 N C 0.694 176.199 175.510 -0.008 0.000 1.299 242 N CA 0.023 53.068 53.050 -0.008 0.000 0.930 242 N CB 0.109 38.592 38.487 -0.007 0.000 1.157 242 N HN 0.902 nan 8.380 nan 0.000 0.532 243 A N -1.207 121.609 122.820 -0.007 0.000 2.208 243 A HA -0.080 4.233 4.320 -0.011 0.000 0.209 243 A C 1.584 179.164 177.584 -0.007 0.000 1.161 243 A CA 0.944 52.976 52.037 -0.007 0.000 0.782 243 A CB -0.505 18.491 19.000 -0.007 0.000 0.816 243 A HN 0.797 nan 8.150 nan 0.000 0.477 244 K N -1.578 118.818 120.400 -0.006 0.000 2.440 244 K HA 0.235 4.549 4.320 -0.011 0.000 0.207 244 K C 0.967 177.564 176.600 -0.005 0.000 1.112 244 K CA 0.169 56.452 56.287 -0.006 0.000 1.036 244 K CB 0.291 32.788 32.500 -0.006 0.000 0.935 244 K HN 0.094 nan 8.250 nan 0.000 0.564 245 E N 0.975 121.171 120.200 -0.005 0.000 2.452 245 E HA 0.051 4.395 4.350 -0.011 0.000 0.197 245 E C 1.530 178.128 176.600 -0.004 0.000 1.022 245 E CA 0.067 56.464 56.400 -0.005 0.000 0.890 245 E CB 0.390 30.087 29.700 -0.005 0.000 0.918 245 E HN 0.440 nan 8.360 nan 0.000 0.496 246 L N 0.343 121.563 121.223 -0.005 0.000 2.131 246 L HA -0.007 4.326 4.340 -0.011 0.000 0.206 246 L C 2.360 179.229 176.870 -0.000 0.000 1.087 246 L CA 0.794 55.631 54.840 -0.005 0.000 0.767 246 L CB 0.002 42.056 42.059 -0.008 0.000 0.917 246 L HN -0.057 nan 8.230 nan 0.000 0.441 247 R N 0.032 120.531 120.500 -0.001 0.000 2.096 247 R HA -0.204 4.129 4.340 -0.011 0.000 0.235 247 R C 2.264 178.566 176.300 0.003 0.000 1.127 247 R CA 1.591 57.691 56.100 0.001 0.000 0.968 247 R CB -0.258 30.041 30.300 -0.002 0.000 0.861 247 R HN 0.307 nan 8.270 nan 0.000 0.440 248 K N 0.541 120.942 120.400 0.001 0.000 2.209 248 K HA -0.084 4.230 4.320 -0.011 0.000 0.204 248 K C 1.825 178.429 176.600 0.006 0.000 1.048 248 K CA 1.271 57.559 56.287 0.002 0.000 0.940 248 K CB 0.060 32.559 32.500 -0.001 0.000 0.729 248 K HN 0.160 nan 8.250 nan 0.000 0.451 249 A N 0.308 123.134 122.820 0.009 0.000 1.943 249 A HA -0.034 4.279 4.320 -0.011 0.000 0.213 249 A C 1.874 179.480 177.584 0.037 0.000 1.181 249 A CA 0.683 52.731 52.037 0.019 0.000 0.653 249 A CB -0.132 18.877 19.000 0.015 0.000 0.833 249 A HN 0.337 nan 8.150 nan 0.000 0.451 250 Q N -0.753 119.067 119.800 0.032 0.000 2.123 250 Q HA 0.071 4.404 4.340 -0.011 0.000 0.196 250 Q C 2.397 178.418 176.000 0.035 0.000 0.958 250 Q CA 0.917 56.749 55.803 0.048 0.000 0.841 250 Q CB -0.213 28.545 28.738 0.033 0.000 0.915 250 Q HN 0.629 nan 8.270 nan 0.000 0.455 251 A N 0.861 123.692 122.820 0.018 0.000 1.902 251 A HA -0.093 4.220 4.320 -0.011 0.000 0.217 251 A C 2.164 179.751 177.584 0.005 0.000 1.181 251 A CA 1.630 53.673 52.037 0.010 0.000 0.623 251 A CB -0.941 18.061 19.000 0.004 0.000 0.818 251 A HN 0.454 nan 8.150 nan 0.000 0.443 252 G N -1.556 107.248 108.800 0.007 0.000 2.679 252 G HA2 0.230 4.184 3.960 -0.011 0.000 0.212 252 G HA3 0.230 4.184 3.960 -0.011 0.000 0.212 252 G C 1.177 176.074 174.900 -0.005 0.000 1.137 252 G CA 1.038 46.138 45.100 -0.000 0.000 0.787 252 G HN 0.784 nan 8.290 nan 0.000 0.534 253 A N 0.006 122.830 122.820 0.006 0.000 2.229 253 A HA 0.239 4.552 4.320 -0.011 0.000 0.211 253 A C 1.935 179.499 177.584 -0.033 0.000 1.193 253 A CA 0.245 52.273 52.037 -0.016 0.000 0.879 253 A CB 0.109 19.147 19.000 0.065 0.000 0.911 253 A HN 0.215 nan 8.150 nan 0.000 0.492 254 N N 0.274 118.973 118.700 -0.001 0.000 2.415 254 N HA 0.095 4.828 4.740 -0.011 0.000 0.176 254 N C 1.691 177.194 175.510 -0.012 0.000 1.042 254 N CA 1.103 54.152 53.050 -0.001 0.000 0.902 254 N CB 0.132 38.627 38.487 0.013 0.000 0.986 254 N HN 0.457 nan 8.380 nan 0.000 0.447 255 A N 1.624 124.435 122.820 -0.016 0.000 1.844 255 A HA 0.006 4.320 4.320 -0.011 0.000 0.212 255 A C 1.908 179.478 177.584 -0.022 0.000 1.221 255 A CA 0.682 52.706 52.037 -0.022 0.000 0.607 255 A CB -0.371 18.616 19.000 -0.022 0.000 0.878 255 A HN 0.054 nan 8.150 nan 0.000 0.451 256 E N -0.440 119.748 120.200 -0.021 0.000 2.108 256 E HA -0.341 4.003 4.350 -0.011 0.000 0.203 256 E C 1.860 178.456 176.600 -0.007 0.000 1.022 256 E CA 1.877 58.270 56.400 -0.011 0.000 0.823 256 E CB -0.624 29.062 29.700 -0.023 0.000 0.744 256 E HN 0.602 nan 8.360 nan 0.000 0.456 257 M N 1.221 120.804 119.600 -0.029 0.000 2.471 257 M HA -0.316 4.157 4.480 -0.011 0.000 0.260 257 M C 2.333 178.639 176.300 0.010 0.000 1.065 257 M CA 2.393 57.678 55.300 -0.024 0.000 1.075 257 M CB -0.406 32.168 32.600 -0.043 0.000 1.258 257 M HN -0.017 nan 8.290 nan 0.000 0.457 258 R N -0.222 120.281 120.500 0.004 0.000 2.133 258 R HA -0.217 4.117 4.340 -0.011 0.000 0.245 258 R C 2.173 178.497 176.300 0.039 0.000 1.137 258 R CA 2.668 58.777 56.100 0.016 0.000 0.947 258 R CB -0.797 29.501 30.300 -0.004 0.000 0.865 258 R HN 0.619 nan 8.270 nan 0.000 0.437 259 L N -0.137 121.107 121.223 0.034 0.000 1.997 259 L HA -0.266 4.068 4.340 -0.011 0.000 0.216 259 L C 2.715 179.656 176.870 0.119 0.000 1.074 259 L CA 1.696 56.585 54.840 0.081 0.000 0.763 259 L CB -0.814 41.293 42.059 0.080 0.000 0.890 259 L HN 0.442 nan 8.230 nan 0.000 0.434 260 A N -0.562 122.328 122.820 0.117 0.000 1.940 260 A HA -0.192 4.122 4.320 -0.011 0.000 0.219 260 A C 2.318 179.987 177.584 0.142 0.000 1.176 260 A CA 1.494 53.646 52.037 0.192 0.000 0.631 260 A CB -0.306 18.805 19.000 0.184 0.000 0.814 260 A HN 0.231 nan 8.150 nan 0.000 0.446 261 K N -0.192 120.255 120.400 0.078 0.000 2.097 261 K HA -0.019 4.295 4.320 -0.011 0.000 0.205 261 K C 1.832 178.450 176.600 0.030 0.000 1.050 261 K CA 1.156 57.463 56.287 0.032 0.000 0.938 261 K CB -0.584 31.934 32.500 0.030 0.000 0.718 261 K HN 0.625 nan 8.250 nan 0.000 0.442 262 I N 1.472 122.089 120.570 0.079 0.000 2.090 262 I HA -0.307 3.857 4.170 -0.011 0.000 0.236 262 I C 2.327 178.506 176.117 0.104 0.000 1.064 262 I CA 1.628 62.999 61.300 0.118 0.000 1.324 262 I CB -0.540 37.577 38.000 0.195 0.000 1.044 262 I HN 0.129 nan 8.210 nan 0.000 0.399 263 S N 0.890 116.666 115.700 0.127 0.000 2.420 263 S HA -0.208 4.255 4.470 -0.011 0.000 0.237 263 S C 1.953 176.528 174.600 -0.043 0.000 1.023 263 S CA 1.214 59.479 58.200 0.108 0.000 0.991 263 S CB -0.933 62.379 63.200 0.186 0.000 0.792 263 S HN 0.398 nan 8.310 nan 0.000 0.488 264 I N 1.272 121.740 120.570 -0.170 0.000 2.202 264 I HA -0.123 4.040 4.170 -0.011 0.000 0.242 264 I C 2.219 178.251 176.117 -0.141 0.000 1.091 264 I CA 1.027 62.115 61.300 -0.353 0.000 1.368 264 I CB -0.300 37.466 38.000 -0.390 0.000 1.058 264 I HN 0.193 nan 8.210 nan 0.000 0.410 265 V N 0.860 120.737 119.914 -0.061 0.000 2.688 265 V HA -0.264 3.849 4.120 -0.011 0.000 0.256 265 V C 2.129 178.220 176.094 -0.005 0.000 1.084 265 V CA 1.420 63.706 62.300 -0.023 0.000 1.103 265 V CB -0.614 31.209 31.823 0.001 0.000 0.688 265 V HN 0.296 nan 8.190 nan 0.000 0.480 266 I N -0.533 120.042 120.570 0.009 0.000 2.206 266 I HA -0.113 4.050 4.170 -0.011 0.000 0.239 266 I C 2.302 178.465 176.117 0.076 0.000 1.078 266 I CA 1.219 62.538 61.300 0.033 0.000 1.367 266 I CB -0.600 37.424 38.000 0.040 0.000 1.078 266 I HN 0.037 nan 8.210 nan 0.000 0.413 267 V N 0.300 120.244 119.914 0.049 0.000 2.546 267 V HA -0.293 3.820 4.120 -0.011 0.000 0.254 267 V C 2.469 178.637 176.094 0.124 0.000 1.076 267 V CA 2.002 64.359 62.300 0.094 0.000 1.087 267 V CB -0.858 30.979 31.823 0.023 0.000 0.674 267 V HN 0.400 nan 8.190 nan 0.000 0.470 268 S N -0.895 114.838 115.700 0.055 0.000 2.345 268 S HA -0.246 4.218 4.470 -0.011 0.000 0.220 268 S C 1.956 176.605 174.600 0.081 0.000 1.031 268 S CA 1.496 59.728 58.200 0.053 0.000 0.996 268 S CB -0.361 62.843 63.200 0.007 0.000 0.882 268 S HN 0.649 nan 8.310 nan 0.000 0.445 269 Q N 0.856 120.700 119.800 0.073 0.000 1.985 269 Q HA -0.189 4.144 4.340 -0.011 0.000 0.207 269 Q C 1.976 178.068 176.000 0.154 0.000 0.996 269 Q CA 1.758 57.607 55.803 0.077 0.000 0.851 269 Q CB -0.696 28.087 28.738 0.074 0.000 0.921 269 Q HN 0.493 nan 8.270 nan 0.000 0.418 270 F N 1.124 121.128 119.950 0.090 0.000 2.087 270 F HA -0.289 4.231 4.527 -0.010 0.000 0.299 270 F C 2.289 178.240 175.800 0.253 0.000 1.100 270 F CA 1.836 59.944 58.000 0.181 0.000 1.226 270 F CB -0.423 38.687 39.000 0.184 0.000 0.983 270 F HN 0.118 nan 8.300 nan 0.000 0.479 271 L N -0.273 121.186 121.223 0.394 0.000 2.013 271 L HA -0.295 4.039 4.340 -0.011 0.000 0.212 271 L C 2.425 179.403 176.870 0.181 0.000 1.073 271 L CA 1.657 56.693 54.840 0.326 0.000 0.753 271 L CB -0.853 41.366 42.059 0.266 0.000 0.890 271 L HN 0.237 nan 8.230 nan 0.000 0.432 272 L N -1.763 119.522 121.223 0.103 0.000 2.109 272 L HA -0.116 4.217 4.340 -0.011 0.000 0.207 272 L C 2.599 179.468 176.870 -0.001 0.000 1.086 272 L CA 0.795 55.664 54.840 0.048 0.000 0.760 272 L CB -0.462 41.603 42.059 0.011 0.000 0.910 272 L HN 0.100 nan 8.230 nan 0.000 0.437 273 S N -1.403 114.247 115.700 -0.083 0.000 2.414 273 S HA -0.089 4.374 4.470 -0.011 0.000 0.227 273 S C 1.611 176.045 174.600 -0.277 0.000 1.022 273 S CA 0.918 59.001 58.200 -0.195 0.000 0.958 273 S CB -0.128 62.874 63.200 -0.330 0.000 0.797 273 S HN 0.411 nan 8.310 nan 0.000 0.493 274 W N 1.708 122.860 121.300 -0.246 0.000 2.560 274 W HA -0.033 4.620 4.660 -0.011 0.000 0.303 274 W C 2.819 179.261 176.519 -0.128 0.000 1.151 274 W CA 0.638 57.817 57.345 -0.277 0.000 1.426 274 W CB -0.805 28.308 29.460 -0.578 0.000 1.135 274 W HN 0.258 nan 8.180 nan 0.000 0.522 275 S N 0.801 116.584 115.700 0.137 0.000 2.393 275 S HA -0.272 4.192 4.470 -0.011 0.000 0.234 275 S C -0.519 174.166 174.600 0.141 0.000 1.064 275 S CA 1.771 60.036 58.200 0.109 0.000 1.088 275 S CB -2.521 60.783 63.200 0.174 0.000 0.939 275 S HN 0.096 nan 8.310 nan 0.000 0.448 276 P HA -0.197 nan 4.420 nan 0.000 0.213 276 P C 1.502 178.903 177.300 0.168 0.000 1.170 276 P CA 1.717 64.908 63.100 0.152 0.000 0.902 276 P CB -0.361 31.441 31.700 0.169 0.000 0.789 277 Y N 1.197 121.537 120.300 0.067 0.000 2.097 277 Y HA -0.197 4.347 4.550 -0.011 0.000 0.282 277 Y C 2.607 178.539 175.900 0.053 0.000 1.152 277 Y CA 2.111 60.241 58.100 0.051 0.000 1.136 277 Y CB -1.310 37.201 38.460 0.084 0.000 0.975 277 Y HN -0.060 nan 8.280 nan 0.000 0.498 278 A N -0.200 122.730 122.820 0.184 0.000 1.915 278 A HA -0.294 4.019 4.320 -0.011 0.000 0.220 278 A C 2.457 180.124 177.584 0.138 0.000 1.198 278 A CA 2.473 54.555 52.037 0.076 0.000 0.647 278 A CB -1.652 17.298 19.000 -0.083 0.000 0.825 278 A HN 0.458 nan 8.150 nan 0.000 0.456 279 V N -0.674 119.309 119.914 0.115 0.000 2.237 279 V HA -0.239 3.875 4.120 -0.011 0.000 0.245 279 V C 2.546 178.661 176.094 0.035 0.000 1.046 279 V CA 2.193 64.563 62.300 0.117 0.000 1.007 279 V CB -0.516 31.376 31.823 0.116 0.000 0.638 279 V HN 0.378 nan 8.190 nan 0.000 0.445 280 V N 0.232 120.124 119.914 -0.036 0.000 2.313 280 V HA -0.376 3.737 4.120 -0.011 0.000 0.253 280 V C 2.615 178.562 176.094 -0.245 0.000 1.070 280 V CA 2.398 64.632 62.300 -0.111 0.000 1.057 280 V CB -1.240 30.491 31.823 -0.154 0.000 0.653 280 V HN 0.661 nan 8.190 nan 0.000 0.450 281 A N -0.248 122.323 122.820 -0.414 0.000 1.834 281 A HA -0.223 4.090 4.320 -0.011 0.000 0.216 281 A C 2.165 179.650 177.584 -0.165 0.000 1.203 281 A CA 2.278 54.015 52.037 -0.500 0.000 0.621 281 A CB -0.776 18.131 19.000 -0.156 0.000 0.841 281 A HN 0.479 nan 8.150 nan 0.000 0.446 282 L N -0.572 120.635 121.223 -0.026 0.000 2.021 282 L HA -0.273 4.060 4.340 -0.011 0.000 0.215 282 L C 2.701 179.574 176.870 0.006 0.000 1.074 282 L CA 1.484 56.308 54.840 -0.027 0.000 0.760 282 L CB -0.874 41.226 42.059 0.068 0.000 0.889 282 L HN 0.435 nan 8.230 nan 0.000 0.433 283 L N -0.077 121.175 121.223 0.048 0.000 1.951 283 L HA -0.287 4.046 4.340 -0.011 0.000 0.222 283 L C 2.834 179.693 176.870 -0.020 0.000 1.078 283 L CA 1.632 56.518 54.840 0.076 0.000 0.778 283 L CB -0.879 41.260 42.059 0.133 0.000 0.893 283 L HN 0.302 nan 8.230 nan 0.000 0.436 284 A N -0.869 121.924 122.820 -0.044 0.000 2.148 284 A HA -0.290 4.023 4.320 -0.011 0.000 0.222 284 A C 2.110 179.576 177.584 -0.196 0.000 1.161 284 A CA 2.187 54.168 52.037 -0.093 0.000 0.662 284 A CB -0.493 18.530 19.000 0.038 0.000 0.799 284 A HN 0.556 nan 8.150 nan 0.000 0.466 285 Q N -2.446 117.164 119.800 -0.316 0.000 2.396 285 Q HA 0.256 4.590 4.340 -0.011 0.000 0.209 285 Q C 0.890 176.344 176.000 -0.911 0.000 0.906 285 Q CA 1.080 56.488 55.803 -0.659 0.000 0.927 285 Q CB -0.033 28.157 28.738 -0.913 0.000 1.069 285 Q HN 0.637 nan 8.270 nan 0.000 0.523 286 F N -2.485 117.429 119.950 -0.061 0.000 2.815 286 F HA 0.490 5.010 4.527 -0.011 0.000 0.328 286 F C 1.257 177.013 175.800 -0.074 0.000 0.982 286 F CA -0.184 57.776 58.000 -0.066 0.000 1.154 286 F CB 0.534 39.494 39.000 -0.066 0.000 0.980 286 F HN 0.095 nan 8.300 nan 0.000 0.603 287 G N 0.234 109.073 108.800 0.065 0.000 3.194 287 G HA2 0.355 4.308 3.960 -0.011 0.000 0.160 287 G HA3 0.355 4.308 3.960 -0.011 0.000 0.160 287 G C -2.281 172.540 174.900 -0.131 0.000 1.267 287 G CA -0.775 44.309 45.100 -0.027 0.000 0.962 287 G HN -0.231 nan 8.290 nan 0.000 0.612 288 P HA 0.135 nan 4.420 nan 0.000 0.252 288 P C 0.946 178.133 177.300 -0.188 0.000 1.635 288 P CA -0.271 62.587 63.100 -0.404 0.000 1.206 288 P CB 0.123 31.166 31.700 -1.095 0.000 1.911 289 L N 2.262 123.393 121.223 -0.154 0.000 2.189 289 L HA -0.234 4.099 4.340 -0.011 0.000 0.214 289 L C 1.896 178.751 176.870 -0.024 0.000 1.097 289 L CA 1.886 56.632 54.840 -0.156 0.000 0.764 289 L CB -0.471 41.446 42.059 -0.237 0.000 0.900 289 L HN 0.232 nan 8.230 nan 0.000 0.436 290 E N -1.674 118.515 120.200 -0.018 0.000 2.267 290 E HA -0.252 4.091 4.350 -0.011 0.000 0.197 290 E C 1.781 178.538 176.600 0.262 0.000 0.998 290 E CA 1.164 57.614 56.400 0.083 0.000 0.830 290 E CB -0.244 29.441 29.700 -0.025 0.000 0.751 290 E HN 0.582 nan 8.360 nan 0.000 0.491 291 W N 0.845 122.186 121.300 0.069 0.000 2.408 291 W HA -0.035 4.619 4.660 -0.011 0.000 0.311 291 W C 1.161 177.746 176.519 0.110 0.000 1.190 291 W CA 0.227 57.619 57.345 0.079 0.000 1.321 291 W CB -0.798 28.689 29.460 0.045 0.000 1.143 291 W HN -0.239 nan 8.180 nan 0.000 0.501 292 V N 2.888 122.997 119.914 0.325 0.000 2.085 292 V HA -0.154 3.959 4.120 -0.011 0.000 0.231 292 V C 1.160 177.381 176.094 0.211 0.000 1.738 292 V CA 1.017 63.441 62.300 0.206 0.000 1.660 292 V CB -2.868 28.989 31.823 0.057 0.000 1.514 292 V HN 0.117 nan 8.190 nan 0.000 0.477 293 T N 0.806 115.465 114.554 0.174 0.000 2.726 293 T HA 0.231 4.574 4.350 -0.011 0.000 0.294 293 T C -1.043 173.527 174.700 -0.216 0.000 1.013 293 T CA -1.321 60.748 62.100 -0.051 0.000 0.996 293 T CB 1.101 70.023 68.868 0.090 0.000 1.016 293 T HN 0.210 nan 8.240 nan 0.000 0.529 294 P HA -0.190 nan 4.420 nan 0.000 0.214 294 P C 1.172 178.385 177.300 -0.145 0.000 1.164 294 P CA 1.684 64.585 63.100 -0.333 0.000 0.942 294 P CB -0.299 31.003 31.700 -0.663 0.000 0.791 295 Y N -0.854 119.417 120.300 -0.049 0.000 2.315 295 Y HA -0.054 4.490 4.550 -0.011 0.000 0.288 295 Y C 2.476 178.368 175.900 -0.015 0.000 1.154 295 Y CA 0.306 58.370 58.100 -0.059 0.000 1.229 295 Y CB -2.051 36.367 38.460 -0.071 0.000 0.980 295 Y HN -0.065 nan 8.280 nan 0.000 0.540 296 A N -0.258 122.642 122.820 0.134 0.000 2.024 296 A HA -0.018 4.295 4.320 -0.011 0.000 0.220 296 A C 2.356 180.027 177.584 0.145 0.000 1.164 296 A CA 2.001 54.111 52.037 0.121 0.000 0.643 296 A CB -0.770 18.302 19.000 0.121 0.000 0.806 296 A HN 0.412 nan 8.150 nan 0.000 0.451 297 A N -1.900 121.047 122.820 0.211 0.000 1.993 297 A HA 0.234 4.548 4.320 -0.011 0.000 0.202 297 A C 2.012 179.727 177.584 0.219 0.000 1.461 297 A CA 1.122 53.322 52.037 0.271 0.000 0.824 297 A CB -0.364 18.939 19.000 0.505 0.000 1.024 297 A HN 0.386 nan 8.150 nan 0.000 0.507 298 Q N 0.147 120.008 119.800 0.101 0.000 1.993 298 Q HA -0.060 4.273 4.340 -0.011 0.000 0.202 298 Q C 1.904 177.842 176.000 -0.103 0.000 0.984 298 Q CA 1.915 57.711 55.803 -0.012 0.000 0.837 298 Q CB -0.503 28.197 28.738 -0.065 0.000 0.902 298 Q HN 0.556 nan 8.270 nan 0.000 0.423 299 L N 0.696 121.854 121.223 -0.109 0.000 2.089 299 L HA -0.188 4.145 4.340 -0.011 0.000 0.213 299 L C -0.816 175.741 176.870 -0.521 0.000 1.079 299 L CA 1.651 56.290 54.840 -0.335 0.000 0.758 299 L CB -1.017 40.889 42.059 -0.256 0.000 0.891 299 L HN 0.394 nan 8.230 nan 0.000 0.433 300 P HA -0.088 nan 4.420 nan 0.000 0.226 300 P C 1.758 178.993 177.300 -0.110 0.000 1.161 300 P CA 0.898 63.910 63.100 -0.146 0.000 0.804 300 P CB 0.136 31.899 31.700 0.105 0.000 0.829 301 V N -0.475 119.403 119.914 -0.061 0.000 3.078 301 V HA -0.155 3.958 4.120 -0.011 0.000 0.265 301 V C 2.150 178.047 176.094 -0.329 0.000 1.122 301 V CA 1.339 63.410 62.300 -0.382 0.000 1.141 301 V CB -0.968 30.617 31.823 -0.395 0.000 0.735 301 V HN -0.091 nan 8.190 nan 0.000 0.498 302 M N -0.565 118.849 119.600 -0.311 0.000 2.073 302 M HA -0.016 4.458 4.480 -0.011 0.000 0.259 302 M C 2.189 178.431 176.300 -0.097 0.000 1.079 302 M CA 1.817 56.998 55.300 -0.199 0.000 1.131 302 M CB -1.646 30.715 32.600 -0.398 0.000 1.316 302 M HN 0.385 nan 8.290 nan 0.000 0.415 303 F N 0.974 120.878 119.950 -0.075 0.000 2.106 303 F HA -0.328 4.192 4.527 -0.011 0.000 0.299 303 F C 2.532 178.126 175.800 -0.344 0.000 1.082 303 F CA 0.978 58.916 58.000 -0.103 0.000 1.244 303 F CB -0.736 38.214 39.000 -0.083 0.000 0.997 303 F HN 0.273 nan 8.300 nan 0.000 0.486 304 A N -0.220 122.363 122.820 -0.394 0.000 1.969 304 A HA -0.156 4.157 4.320 -0.011 0.000 0.218 304 A C 2.111 178.793 177.584 -1.504 0.000 1.169 304 A CA 1.371 52.693 52.037 -1.192 0.000 0.635 304 A CB -0.445 17.846 19.000 -1.181 0.000 0.810 304 A HN 0.330 nan 8.150 nan 0.000 0.445 305 K N -0.373 119.634 120.400 -0.655 0.000 2.062 305 K HA 0.046 4.359 4.320 -0.011 0.000 0.205 305 K C 2.279 178.787 176.600 -0.154 0.000 1.051 305 K CA 0.869 57.078 56.287 -0.131 0.000 0.941 305 K CB -0.285 32.289 32.500 0.125 0.000 0.719 305 K HN 0.405 nan 8.250 nan 0.000 0.440 306 A N 1.445 124.146 122.820 -0.199 0.000 1.986 306 A HA -0.232 4.081 4.320 -0.011 0.000 0.220 306 A C 2.105 179.411 177.584 -0.464 0.000 1.171 306 A CA 2.118 54.010 52.037 -0.242 0.000 0.640 306 A CB -0.804 18.143 19.000 -0.090 0.000 0.811 306 A HN 0.366 nan 8.150 nan 0.000 0.451 307 S N -0.011 115.387 115.700 -0.504 0.000 2.441 307 S HA -0.078 4.386 4.470 -0.011 0.000 0.242 307 S C 1.622 176.028 174.600 -0.323 0.000 1.018 307 S CA 1.493 59.431 58.200 -0.437 0.000 0.988 307 S CB -0.474 62.332 63.200 -0.658 0.000 0.778 307 S HN 1.025 nan 8.310 nan 0.000 0.498 308 A N 0.644 123.248 122.820 -0.360 0.000 2.302 308 A HA 0.451 4.765 4.320 -0.011 0.000 0.219 308 A C 1.512 178.977 177.584 -0.198 0.000 1.243 308 A CA 0.341 52.220 52.037 -0.263 0.000 0.856 308 A CB -0.643 18.136 19.000 -0.369 0.000 0.893 308 A HN 0.974 nan 8.150 nan 0.000 0.491 309 I N -6.277 114.116 120.570 -0.296 0.000 4.160 309 I HA 0.361 4.524 4.170 -0.011 0.000 0.325 309 I C 0.942 176.937 176.117 -0.202 0.000 1.455 309 I CA -0.266 60.896 61.300 -0.232 0.000 1.142 309 I CB 0.003 37.868 38.000 -0.225 0.000 1.262 309 I HN 0.010 nan 8.210 nan 0.000 0.483 310 H N 1.888 120.889 119.070 -0.115 0.000 2.344 310 H HA 0.143 4.693 4.556 -0.011 0.000 0.307 310 H C 1.542 176.750 175.328 -0.201 0.000 1.057 310 H CA 1.292 57.265 56.048 -0.125 0.000 1.373 310 H CB -0.395 29.301 29.762 -0.110 0.000 1.421 310 H HN 0.350 nan 8.280 nan 0.000 0.532 311 N N 1.363 119.972 118.700 -0.152 0.000 2.150 311 N HA -0.204 4.530 4.740 -0.011 0.000 0.196 311 N C -0.856 174.237 175.510 -0.695 0.000 0.982 311 N CA 2.146 54.868 53.050 -0.547 0.000 0.896 311 N CB -1.958 36.197 38.487 -0.554 0.000 1.077 311 N HN 0.307 nan 8.380 nan 0.000 0.621 312 P HA -0.161 nan 4.420 nan 0.000 0.214 312 P C 1.879 179.191 177.300 0.021 0.000 1.169 312 P CA 1.636 64.665 63.100 -0.118 0.000 0.908 312 P CB -0.142 31.579 31.700 0.035 0.000 0.791 313 M N -1.793 117.825 119.600 0.030 0.000 2.082 313 M HA -0.171 4.303 4.480 -0.011 0.000 0.258 313 M C 2.015 178.361 176.300 0.076 0.000 1.069 313 M CA 1.797 57.147 55.300 0.084 0.000 1.102 313 M CB -1.088 31.558 32.600 0.077 0.000 1.336 313 M HN -0.098 nan 8.290 nan 0.000 0.404 314 I N -0.099 120.463 120.570 -0.013 0.000 2.091 314 I HA -0.306 3.857 4.170 -0.011 0.000 0.239 314 I C 2.524 178.724 176.117 0.138 0.000 1.061 314 I CA 1.982 63.283 61.300 0.002 0.000 1.317 314 I CB -1.739 36.208 38.000 -0.088 0.000 1.031 314 I HN 0.216 nan 8.210 nan 0.000 0.401 315 Y N 1.712 122.056 120.300 0.074 0.000 2.069 315 Y HA -0.252 4.291 4.550 -0.011 0.000 0.278 315 Y C 2.931 179.016 175.900 0.309 0.000 1.175 315 Y CA 1.297 59.455 58.100 0.098 0.000 1.134 315 Y CB -1.742 36.578 38.460 -0.234 0.000 0.965 315 Y HN 0.338 nan 8.280 nan 0.000 0.498 316 S N -0.701 115.339 115.700 0.567 0.000 2.776 316 S HA 0.005 4.469 4.470 -0.011 0.000 0.242 316 S C 0.954 175.731 174.600 0.294 0.000 0.977 316 S CA 0.897 59.410 58.200 0.522 0.000 0.985 316 S CB -0.864 62.587 63.200 0.419 0.000 0.782 316 S HN 0.149 nan 8.310 nan 0.000 0.542 317 V N 0.366 120.441 119.914 0.268 0.000 3.432 317 V HA 0.281 4.394 4.120 -0.011 0.000 0.290 317 V C 0.937 177.143 176.094 0.186 0.000 1.591 317 V CA 0.439 62.850 62.300 0.184 0.000 1.069 317 V CB 0.361 32.261 31.823 0.128 0.000 0.892 317 V HN 0.668 nan 8.190 nan 0.000 0.436 318 S N -2.433 113.416 115.700 0.249 0.000 2.475 318 S HA 0.187 4.651 4.470 -0.011 0.000 0.270 318 S C 0.252 174.997 174.600 0.243 0.000 1.026 318 S CA -0.187 58.142 58.200 0.216 0.000 1.437 318 S CB 0.117 63.424 63.200 0.179 0.000 1.215 318 S HN 0.474 nan 8.310 nan 0.000 0.648 319 H N 4.517 123.729 119.070 0.238 0.000 2.527 319 H HA 0.405 4.955 4.556 -0.010 0.000 0.321 319 H C -2.095 173.349 175.328 0.193 0.000 1.087 319 H CA -1.334 54.829 56.048 0.192 0.000 1.337 319 H CB 2.023 31.876 29.762 0.151 0.000 1.440 319 H HN 0.083 nan 8.280 nan 0.000 0.490 320 P HA -0.065 nan 4.420 nan 0.000 0.203 320 P C 1.059 178.428 177.300 0.115 0.000 1.211 320 P CA 0.710 63.845 63.100 0.059 0.000 0.913 320 P CB 0.745 32.434 31.700 -0.017 0.000 0.745 321 K N -1.328 119.110 120.400 0.063 0.000 2.184 321 K HA -0.237 4.076 4.320 -0.011 0.000 0.210 321 K C 2.105 178.743 176.600 0.064 0.000 1.048 321 K CA 1.703 58.032 56.287 0.070 0.000 0.931 321 K CB -0.772 31.786 32.500 0.096 0.000 0.718 321 K HN 0.108 nan 8.250 nan 0.000 0.465 322 F N 1.548 121.573 119.950 0.125 0.000 2.000 322 F HA -0.159 4.361 4.527 -0.011 0.000 0.295 322 F C 2.222 177.927 175.800 -0.158 0.000 1.159 322 F CA 1.420 59.365 58.000 -0.092 0.000 1.171 322 F CB -0.584 38.415 39.000 -0.001 0.000 0.971 322 F HN -0.185 nan 8.300 nan 0.000 0.479 323 R N 0.357 120.716 120.500 -0.234 0.000 2.178 323 R HA -0.305 4.028 4.340 -0.011 0.000 0.257 323 R C 2.290 178.035 176.300 -0.925 0.000 1.163 323 R CA 2.073 57.839 56.100 -0.558 0.000 0.981 323 R CB -0.777 29.351 30.300 -0.287 0.000 0.878 323 R HN 0.625 nan 8.270 nan 0.000 0.454 324 E N 0.345 120.014 120.200 -0.885 0.000 2.021 324 E HA -0.274 4.070 4.350 -0.011 0.000 0.200 324 E C 1.955 178.235 176.600 -0.532 0.000 1.015 324 E CA 1.681 57.590 56.400 -0.819 0.000 0.824 324 E CB -0.180 29.319 29.700 -0.336 0.000 0.762 324 E HN 0.412 nan 8.360 nan 0.000 0.454 325 A N 1.090 123.661 122.820 -0.414 0.000 1.933 325 A HA -0.151 4.162 4.320 -0.011 0.000 0.218 325 A C 2.188 179.524 177.584 -0.412 0.000 1.175 325 A CA 1.318 53.143 52.037 -0.354 0.000 0.628 325 A CB -0.556 18.272 19.000 -0.286 0.000 0.814 325 A HN 0.384 nan 8.150 nan 0.000 0.444 326 I N 1.165 121.406 120.570 -0.549 0.000 2.039 326 I HA -0.304 3.859 4.170 -0.011 0.000 0.233 326 I C 2.939 178.820 176.117 -0.394 0.000 1.040 326 I CA 2.311 63.316 61.300 -0.493 0.000 1.308 326 I CB -1.632 36.003 38.000 -0.608 0.000 1.035 326 I HN 0.544 nan 8.210 nan 0.000 0.392 327 S N 0.652 116.125 115.700 -0.378 0.000 2.413 327 S HA -0.314 4.149 4.470 -0.011 0.000 0.237 327 S C 1.763 176.240 174.600 -0.206 0.000 1.044 327 S CA 1.719 59.774 58.200 -0.242 0.000 1.024 327 S CB -0.854 62.237 63.200 -0.182 0.000 0.829 327 S HN 0.585 nan 8.310 nan 0.000 0.475 328 Q N 0.578 120.226 119.800 -0.253 0.000 2.187 328 Q HA -0.008 4.326 4.340 -0.011 0.000 0.199 328 Q C 2.208 178.040 176.000 -0.279 0.000 0.957 328 Q CA 1.655 57.332 55.803 -0.210 0.000 0.857 328 Q CB -0.146 28.475 28.738 -0.195 0.000 0.929 328 Q HN 0.930 nan 8.270 nan 0.000 0.453 329 T N -2.527 111.748 114.554 -0.464 0.000 3.026 329 T HA 0.168 4.511 4.350 -0.011 0.000 0.245 329 T C 0.438 174.506 174.700 -1.052 0.000 1.004 329 T CA -0.089 61.555 62.100 -0.761 0.000 1.069 329 T CB 0.185 68.426 68.868 -1.045 0.000 1.005 329 T HN 0.050 nan 8.240 nan 0.000 0.472 330 F N 2.841 122.480 119.950 -0.517 0.000 2.622 330 F HA 0.386 4.906 4.527 -0.011 0.000 0.338 330 F C -1.920 173.399 175.800 -0.803 0.000 1.334 330 F CA -2.374 55.000 58.000 -1.043 0.000 1.179 330 F CB 1.928 40.364 39.000 -0.939 0.000 1.471 330 F HN -0.025 nan 8.300 nan 0.000 0.576 331 P HA -0.142 nan 4.420 nan 0.000 0.217 331 P C 1.629 178.900 177.300 -0.048 0.000 1.154 331 P CA 1.310 64.320 63.100 -0.150 0.000 0.841 331 P CB -0.096 31.593 31.700 -0.018 0.000 0.788 332 W N 0.671 122.023 121.300 0.088 0.000 2.296 332 W HA -0.168 4.486 4.660 -0.010 0.000 0.282 332 W C 1.387 177.940 176.519 0.056 0.000 1.207 332 W CA 0.631 58.016 57.345 0.067 0.000 1.183 332 W CB -2.117 27.383 29.460 0.066 0.000 1.135 332 W HN -0.239 nan 8.180 nan 0.000 0.557 333 V N 1.502 121.408 119.914 -0.014 0.000 2.446 333 V HA -0.157 3.957 4.120 -0.011 0.000 0.244 333 V C 2.278 178.403 176.094 0.052 0.000 1.039 333 V CA 1.323 63.652 62.300 0.047 0.000 1.045 333 V CB -0.593 31.183 31.823 -0.077 0.000 0.681 333 V HN 0.237 nan 8.190 nan 0.000 0.459 334 L N 1.262 122.487 121.223 0.003 0.000 2.737 334 L HA -0.060 4.273 4.340 -0.011 0.000 0.246 334 L C 2.342 179.255 176.870 0.073 0.000 1.153 334 L CA 0.785 55.645 54.840 0.034 0.000 0.920 334 L CB -0.915 41.147 42.059 0.006 0.000 1.090 334 L HN 0.566 nan 8.230 nan 0.000 0.430 335 T N -4.220 110.391 114.554 0.096 0.000 2.822 335 T HA -0.232 4.111 4.350 -0.011 0.000 0.270 335 T C 1.300 176.049 174.700 0.083 0.000 1.064 335 T CA 1.008 63.170 62.100 0.104 0.000 1.131 335 T CB -0.521 68.424 68.868 0.129 0.000 0.858 335 T HN 0.448 nan 8.240 nan 0.000 0.483 336 C N 1.595 120.942 119.300 0.078 0.000 2.863 336 C HA 0.585 5.038 4.460 -0.011 0.000 0.284 336 C C 1.032 176.062 174.990 0.067 0.000 1.426 336 C CA -1.015 58.043 59.018 0.066 0.000 1.782 336 C CB -1.336 26.441 27.740 0.061 0.000 2.554 336 C HN 0.868 nan 8.230 nan 0.000 0.566 337 C N -1.034 118.311 119.300 0.075 0.000 2.706 337 C HA 0.246 4.700 4.460 -0.011 0.000 0.265 337 C C -0.157 174.893 174.990 0.100 0.000 1.413 337 C CA -0.850 58.219 59.018 0.084 0.000 0.938 337 C CB -2.098 25.697 27.740 0.091 0.000 1.889 337 C HN 0.572 nan 8.230 nan 0.000 0.702 338 Q N 0.600 120.458 119.800 0.095 0.000 2.539 338 Q HA 0.300 4.634 4.340 -0.011 0.000 0.268 338 Q C -0.265 175.845 176.000 0.184 0.000 1.109 338 Q CA 0.581 56.455 55.803 0.118 0.000 0.968 338 Q CB 0.707 29.497 28.738 0.088 0.000 1.309 338 Q HN 0.675 nan 8.270 nan 0.000 0.497 339 F N 0.666 120.615 119.950 -0.002 0.000 2.403 339 F HA 0.313 4.832 4.527 -0.012 0.000 0.326 339 F C -0.425 175.372 175.800 -0.006 0.000 1.081 339 F CA -0.824 57.171 58.000 -0.008 0.000 1.041 339 F CB 1.355 40.338 39.000 -0.029 0.000 1.234 339 F HN 0.380 nan 8.300 nan 0.000 0.503 340 D N 2.584 122.446 120.400 -0.897 0.000 2.936 340 D HA 0.171 4.804 4.640 -0.011 0.000 0.238 340 D C -0.005 175.694 176.300 -1.002 0.000 1.248 340 D CA -0.311 53.281 54.000 -0.681 0.000 0.903 340 D CB 1.620 42.224 40.800 -0.326 0.000 1.544 340 D HN 0.468 nan 8.370 nan 0.000 0.543 341 D N 2.023 122.048 120.400 -0.625 0.000 2.322 341 D HA -0.181 4.452 4.640 -0.011 0.000 0.210 341 D C 1.680 177.819 176.300 -0.269 0.000 0.983 341 D CA 0.994 54.755 54.000 -0.398 0.000 0.902 341 D CB 0.444 41.142 40.800 -0.170 0.000 0.905 341 D HN 0.366 nan 8.370 nan 0.000 0.483 342 K N 0.709 120.953 120.400 -0.261 0.000 1.978 342 K HA -0.173 4.141 4.320 -0.011 0.000 0.214 342 K C 2.038 178.585 176.600 -0.089 0.000 1.049 342 K CA 1.105 57.306 56.287 -0.142 0.000 0.939 342 K CB -0.514 31.914 32.500 -0.121 0.000 0.721 342 K HN 0.301 nan 8.250 nan 0.000 0.441 343 E N 0.462 120.609 120.200 -0.089 0.000 2.108 343 E HA -0.220 4.123 4.350 -0.011 0.000 0.203 343 E C 1.945 178.574 176.600 0.049 0.000 1.022 343 E CA 2.408 58.815 56.400 0.012 0.000 0.823 343 E CB -0.537 29.224 29.700 0.101 0.000 0.744 343 E HN 0.541 nan 8.360 nan 0.000 0.456 344 T N -1.243 113.366 114.554 0.092 0.000 3.051 344 T HA -0.093 4.251 4.350 -0.011 0.000 0.269 344 T C 1.477 176.199 174.700 0.035 0.000 1.127 344 T CA 0.835 62.990 62.100 0.091 0.000 1.107 344 T CB -0.077 68.886 68.868 0.158 0.000 0.898 344 T HN 0.153 nan 8.240 nan 0.000 0.517 345 E N 1.355 121.563 120.200 0.012 0.000 2.023 345 E HA -0.196 4.148 4.350 -0.011 0.000 0.196 345 E C 2.064 178.664 176.600 0.001 0.000 1.003 345 E CA 1.332 57.732 56.400 0.000 0.000 0.809 345 E CB -0.309 29.383 29.700 -0.012 0.000 0.755 345 E HN 0.391 nan 8.360 nan 0.000 0.449 346 D N 0.828 121.227 120.400 -0.000 0.000 2.191 346 D HA -0.219 4.414 4.640 -0.011 0.000 0.190 346 D C 1.633 177.932 176.300 -0.003 0.000 1.007 346 D CA 1.231 55.230 54.000 -0.002 0.000 0.865 346 D CB -0.228 40.571 40.800 -0.002 0.000 0.929 346 D HN 0.113 nan 8.370 nan 0.000 0.447 347 D N -0.201 120.198 120.400 -0.002 0.000 2.087 347 D HA -0.101 4.533 4.640 -0.011 0.000 0.210 347 D C 2.003 178.301 176.300 -0.003 0.000 0.973 347 D CA 0.793 54.790 54.000 -0.006 0.000 0.882 347 D CB 0.018 40.813 40.800 -0.007 0.000 1.019 347 D HN 0.142 nan 8.370 nan 0.000 0.450 348 K N 0.347 120.747 120.400 -0.000 0.000 2.127 348 K HA -0.250 4.064 4.320 -0.011 0.000 0.222 348 K C 1.536 178.133 176.600 -0.004 0.000 1.034 348 K CA 2.093 58.379 56.287 -0.002 0.000 0.955 348 K CB -0.414 32.086 32.500 0.000 0.000 0.786 348 K HN 0.265 nan 8.250 nan 0.000 0.465 349 D N -0.187 120.210 120.400 -0.004 0.000 2.393 349 D HA -0.137 4.497 4.640 -0.011 0.000 0.220 349 D C 1.541 177.838 176.300 -0.004 0.000 0.974 349 D CA 1.090 55.087 54.000 -0.004 0.000 0.931 349 D CB -0.085 40.713 40.800 -0.004 0.000 0.889 349 D HN 0.400 nan 8.370 nan 0.000 0.512 350 A N 0.393 123.210 122.820 -0.004 0.000 1.970 350 A HA -0.104 4.209 4.320 -0.011 0.000 0.216 350 A C 1.521 179.102 177.584 -0.006 0.000 1.170 350 A CA 0.522 52.556 52.037 -0.005 0.000 0.645 350 A CB 0.035 19.032 19.000 -0.005 0.000 0.816 350 A HN 0.088 nan 8.150 nan 0.000 0.447 351 E N 1.102 121.298 120.200 -0.007 0.000 2.597 351 E HA 0.266 4.609 4.350 -0.011 0.000 0.235 351 E C -1.032 175.562 176.600 -0.009 0.000 1.155 351 E CA -0.156 56.239 56.400 -0.008 0.000 1.199 351 E CB 0.028 29.722 29.700 -0.010 0.000 1.409 351 E HN 0.336 nan 8.360 nan 0.000 0.453 352 T N 0.964 115.513 114.554 -0.008 0.000 2.932 352 T HA 0.328 4.671 4.350 -0.011 0.000 0.289 352 T C -0.150 174.545 174.700 -0.008 0.000 1.039 352 T CA -0.760 61.335 62.100 -0.008 0.000 1.024 352 T CB 1.997 70.861 68.868 -0.007 0.000 1.090 352 T HN 0.218 nan 8.240 nan 0.000 0.496 353 E N 0.733 120.928 120.200 -0.008 0.000 2.302 353 E HA 0.307 4.650 4.350 -0.011 0.000 0.255 353 E C 0.894 177.490 176.600 -0.008 0.000 1.099 353 E CA -0.745 55.650 56.400 -0.008 0.000 0.929 353 E CB 0.824 30.518 29.700 -0.009 0.000 1.203 353 E HN 0.361 nan 8.360 nan 0.000 0.459 354 I N 0.087 120.653 120.570 -0.007 0.000 2.703 354 I HA -0.007 4.157 4.170 -0.011 0.000 0.259 354 I C -1.152 174.961 176.117 -0.007 0.000 1.151 354 I CA 0.165 61.460 61.300 -0.007 0.000 1.470 354 I CB -2.330 35.666 38.000 -0.007 0.000 1.112 354 I HN 0.313 nan 8.210 nan 0.000 0.437 355 P HA 0.196 nan 4.420 nan 0.000 0.248 355 P C -0.175 177.122 177.300 -0.006 0.000 1.254 355 P CA 0.803 63.899 63.100 -0.007 0.000 1.252 355 P CB -0.022 31.674 31.700 -0.007 0.000 1.465 356 A N 1.594 124.410 122.820 -0.006 0.000 3.902 356 A HA 0.445 4.758 4.320 -0.011 0.000 0.291 356 A C 0.101 177.681 177.584 -0.006 0.000 1.000 356 A CA -0.296 51.737 52.037 -0.006 0.000 1.277 356 A CB -1.373 17.624 19.000 -0.006 0.000 1.429 356 A HN 1.056 nan 8.150 nan 0.000 0.611 357 G N 0.411 109.208 108.800 -0.006 0.000 1.950 357 G HA2 0.695 4.649 3.960 -0.011 0.000 0.231 357 G HA3 0.695 4.649 3.960 -0.011 0.000 0.231 357 G C -0.460 174.437 174.900 -0.006 0.000 1.685 357 G CA 0.819 45.916 45.100 -0.006 0.000 0.922 357 G HN 2.474 nan 8.290 nan 0.000 0.717 358 E N -0.009 120.187 120.200 -0.006 0.000 6.582 358 E HA 0.081 4.424 4.350 -0.011 0.000 0.193 358 E C -0.254 176.342 176.600 -0.006 0.000 1.234 358 E CA 1.681 58.078 56.400 -0.006 0.000 1.476 358 E CB -1.304 28.392 29.700 -0.006 0.000 0.955 358 E HN 2.152 nan 8.360 nan 0.000 0.300 359 S N 2.918 118.615 115.700 -0.006 0.000 2.592 359 S HA 0.545 5.008 4.470 -0.011 0.000 0.151 359 S C -0.098 174.499 174.600 -0.005 0.000 1.280 359 S CA 0.006 58.203 58.200 -0.005 0.000 1.187 359 S CB 0.010 63.207 63.200 -0.005 0.000 1.471 359 S HN 1.042 nan 8.310 nan 0.000 0.409 360 S N 1.374 117.071 115.700 -0.005 0.000 2.686 360 S HA 0.476 4.939 4.470 -0.011 0.000 0.270 360 S C 0.003 174.600 174.600 -0.005 0.000 1.194 360 S CA -0.391 57.806 58.200 -0.005 0.000 0.990 360 S CB 0.245 63.442 63.200 -0.006 0.000 1.029 360 S HN 0.434 nan 8.310 nan 0.000 0.560 361 D N 0.874 121.272 120.400 -0.004 0.000 2.663 361 D HA 0.487 5.121 4.640 -0.011 0.000 0.243 361 D C -0.136 176.162 176.300 -0.004 0.000 1.218 361 D CA 0.447 54.445 54.000 -0.004 0.000 0.846 361 D CB -0.243 40.554 40.800 -0.004 0.000 1.014 361 D HN 0.703 nan 8.370 nan 0.000 0.476 362 A N 0.434 123.252 122.820 -0.004 0.000 3.158 362 A HA 0.619 4.932 4.320 -0.011 0.000 0.302 362 A C 0.156 177.738 177.584 -0.004 0.000 1.162 362 A CA -0.683 51.351 52.037 -0.004 0.000 0.824 362 A CB 0.190 19.188 19.000 -0.004 0.000 1.322 362 A HN 0.170 nan 8.150 nan 0.000 0.510 363 A N 2.598 125.415 122.820 -0.004 0.000 2.511 363 A HA 0.582 4.896 4.320 -0.011 0.000 0.242 363 A C -1.469 176.113 177.584 -0.004 0.000 1.069 363 A CA -0.376 51.658 52.037 -0.004 0.000 0.763 363 A CB -0.534 18.464 19.000 -0.004 0.000 1.001 363 A HN 0.609 nan 8.150 nan 0.000 0.498 364 P HA 0.583 nan 4.420 nan 0.000 0.292 364 P C -0.981 176.317 177.300 -0.004 0.000 1.283 364 P CA -0.443 62.654 63.100 -0.004 0.000 0.835 364 P CB 1.457 33.154 31.700 -0.005 0.000 1.017 365 S N -0.273 115.425 115.700 -0.004 0.000 2.417 365 S HA 0.496 4.959 4.470 -0.011 0.000 0.189 365 S C 0.673 175.271 174.600 -0.003 0.000 1.005 365 S CA -0.192 58.006 58.200 -0.003 0.000 1.116 365 S CB 0.502 63.700 63.200 -0.003 0.000 1.343 365 S HN 0.497 nan 8.310 nan 0.000 0.406 366 A N 1.702 124.520 122.820 -0.004 0.000 2.019 366 A HA 0.101 4.414 4.320 -0.011 0.000 0.219 366 A C 1.111 178.693 177.584 -0.004 0.000 1.164 366 A CA 1.223 53.258 52.037 -0.004 0.000 0.644 366 A CB -0.571 18.425 19.000 -0.006 0.000 0.805 366 A HN 1.084 nan 8.150 nan 0.000 0.449 367 D N -2.444 117.955 120.400 -0.002 0.000 2.922 367 D HA -0.109 4.525 4.640 -0.011 0.000 0.252 367 D C -0.131 176.169 176.300 0.000 0.000 1.070 367 D CA 0.914 54.914 54.000 0.000 0.000 0.813 367 D CB -1.400 39.401 40.800 0.001 0.000 1.046 367 D HN 0.781 nan 8.370 nan 0.000 0.429 368 A N 1.133 123.953 122.820 0.001 0.000 3.317 368 A HA 0.686 4.999 4.320 -0.011 0.000 0.307 368 A C 1.081 178.668 177.584 0.005 0.000 1.003 368 A CA 0.928 52.966 52.037 0.002 0.000 0.882 368 A CB 0.483 19.482 19.000 -0.002 0.000 1.136 368 A HN 1.496 nan 8.150 nan 0.000 0.488 369 A N 0.238 123.063 122.820 0.009 0.000 2.869 369 A HA -0.172 4.141 4.320 -0.011 0.000 0.280 369 A C 0.874 178.463 177.584 0.008 0.000 1.458 369 A CA 1.305 53.350 52.037 0.013 0.000 0.776 369 A CB -1.879 17.133 19.000 0.019 0.000 1.028 369 A HN 0.682 nan 8.150 nan 0.000 0.547 370 Q N -0.861 118.941 119.800 0.004 0.000 2.246 370 Q HA 0.193 4.527 4.340 -0.011 0.000 0.202 370 Q C 0.403 176.403 176.000 -0.001 0.000 0.883 370 Q CA 0.045 55.848 55.803 -0.001 0.000 0.952 370 Q CB 0.075 28.811 28.738 -0.003 0.000 1.078 370 Q HN 0.809 nan 8.270 nan 0.000 0.493 371 M N 1.120 120.721 119.600 0.002 0.000 2.239 371 M HA 0.144 4.617 4.480 -0.011 0.000 0.348 371 M C 0.101 176.399 176.300 -0.003 0.000 1.239 371 M CA 0.648 55.949 55.300 0.001 0.000 1.114 371 M CB 0.038 32.641 32.600 0.006 0.000 1.641 371 M HN -0.132 nan 8.290 nan 0.000 0.453 372 K N 1.978 122.375 120.400 -0.006 0.000 2.501 372 K HA 0.357 4.670 4.320 -0.011 0.000 0.252 372 K C -0.639 175.956 176.600 -0.008 0.000 0.934 372 K CA -0.515 55.766 56.287 -0.010 0.000 0.797 372 K CB 2.234 34.725 32.500 -0.014 0.000 1.270 372 K HN 0.668 nan 8.250 nan 0.000 0.431 373 E N 0.000 120.194 120.200 -0.010 0.000 2.725 373 E HA 0.000 4.343 4.350 -0.011 0.000 0.291 373 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 373 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 373 E HN 0.000 nan 8.360 nan 0.000 0.440