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 2zwy_1_A DATA FIRST_RESID 7 DATA SEQUENCE RYKPDWESLR EHTVPKWFDK AKFGIFIHWG IYSVPGWATP TGELGKVPMD DATA SEQUENCE AWFFQNPYAE WYENSLRIKE SPTWEYHVKT YGENFEYEKF ADLFTAEKWD DATA SEQUENCE PQEWADLFKK AGAKYVIPTT KHHDGFCLWG TKYTDFNSVK RGPKRDLVGD DATA SEQUENCE LAKAVREAGL RFGVYYSGGL DWRFTTEPIR YPEDLSYIRP NTYEYADYAY DATA SEQUENCE KQVMELVDLY LPDVLWNDMG WPEKGKEDLK YLFAYYYNKH PEGSVNDRWG DATA SEQUENCE VPHWDFKTAE YHVNYPGDLP GYKWEFTRGI GLSFGYNRNE GPEHMLSVEQ DATA SEQUENCE LVYTLVDVVS KGGNLLLNVG PKGDGTIPDL QKERLLGLGE WLRKYGDAIY DATA SEQUENCE GTSVWERCCA KTEDGTEIRF TRKCNRIFVI FLGIPTGEKI VIEDLNLSAG DATA SEQUENCE TVRHFLTGER LSFKNVGKNL EITVPKKLLE TDSITLVLEA VE 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.184 176.300 -0.193 0.000 0.893 7 R CA 0.000 56.019 56.100 -0.136 0.000 0.921 7 R CB 0.000 30.285 30.300 -0.026 0.000 0.687 8 Y N 1.265 121.559 120.300 -0.011 0.000 2.320 8 Y HA 0.396 4.948 4.550 0.003 0.000 0.324 8 Y C 0.788 176.664 175.900 -0.041 0.000 1.190 8 Y CA -0.026 58.061 58.100 -0.022 0.000 1.215 8 Y CB 1.052 39.524 38.460 0.019 0.000 1.221 8 Y HN 0.058 nan 8.280 nan 0.000 0.486 9 K N 3.299 123.746 120.400 0.078 0.000 2.221 9 K HA 0.344 4.666 4.320 0.003 0.000 0.243 9 K C -2.629 173.892 176.600 -0.133 0.000 0.968 9 K CA -2.067 54.201 56.287 -0.032 0.000 0.846 9 K CB 1.446 33.909 32.500 -0.062 0.000 1.141 9 K HN 0.306 nan 8.250 nan 0.000 0.434 10 P HA -0.002 nan 4.420 nan 0.000 0.230 10 P C -1.397 175.516 177.300 -0.645 0.000 1.791 10 P CA 0.373 63.149 63.100 -0.539 0.000 1.020 10 P CB -0.331 30.901 31.700 -0.780 0.000 1.977 11 D N 0.400 120.477 120.400 -0.538 0.000 2.812 11 D HA -0.005 4.636 4.640 0.003 0.000 0.210 11 D C 0.252 176.316 176.300 -0.393 0.000 1.260 11 D CA -0.652 52.994 54.000 -0.590 0.000 0.817 11 D CB 0.054 40.647 40.800 -0.346 0.000 1.694 11 D HN 0.002 nan 8.370 nan 0.000 0.530 12 W N 1.989 123.230 121.300 -0.099 0.000 2.274 12 W HA -0.233 4.429 4.660 0.002 0.000 0.314 12 W C 2.298 178.780 176.519 -0.060 0.000 1.254 12 W CA 1.453 58.757 57.345 -0.069 0.000 1.265 12 W CB -0.299 29.141 29.460 -0.033 0.000 1.141 12 W HN 0.621 nan 8.180 nan 0.000 0.505 13 E N 0.299 120.582 120.200 0.138 0.000 2.085 13 E HA -0.254 4.098 4.350 0.003 0.000 0.194 13 E C 2.345 178.965 176.600 0.033 0.000 0.994 13 E CA 1.827 58.270 56.400 0.072 0.000 0.801 13 E CB -0.385 29.338 29.700 0.038 0.000 0.743 13 E HN 0.113 nan 8.360 nan 0.000 0.453 14 S N -0.434 115.265 115.700 -0.002 0.000 2.383 14 S HA -0.044 4.428 4.470 0.003 0.000 0.227 14 S C 1.851 176.482 174.600 0.052 0.000 1.026 14 S CA 0.693 58.897 58.200 0.007 0.000 0.981 14 S CB -0.143 63.045 63.200 -0.019 0.000 0.818 14 S HN 0.308 nan 8.310 nan 0.000 0.472 15 L N 1.129 122.336 121.223 -0.026 0.000 2.376 15 L HA 0.091 4.432 4.340 0.003 0.000 0.219 15 L C 2.560 179.279 176.870 -0.253 0.000 1.133 15 L CA 0.639 55.368 54.840 -0.185 0.000 0.816 15 L CB -0.348 41.508 42.059 -0.338 0.000 0.933 15 L HN 0.247 nan 8.230 nan 0.000 0.449 16 R N 1.121 121.599 120.500 -0.037 0.000 2.105 16 R HA -0.215 4.127 4.340 0.003 0.000 0.239 16 R C 1.883 178.207 176.300 0.040 0.000 1.135 16 R CA 1.631 57.757 56.100 0.044 0.000 0.967 16 R CB -0.366 29.959 30.300 0.043 0.000 0.861 16 R HN 0.363 nan 8.270 nan 0.000 0.442 17 E N -0.293 119.939 120.200 0.053 0.000 2.136 17 E HA -0.235 4.117 4.350 0.003 0.000 0.202 17 E C 0.168 176.827 176.600 0.098 0.000 1.019 17 E CA 1.107 57.551 56.400 0.074 0.000 0.819 17 E CB -0.374 29.382 29.700 0.094 0.000 0.739 17 E HN 0.460 nan 8.360 nan 0.000 0.458 18 H N 1.322 120.386 119.070 -0.010 0.000 2.955 18 H HA 0.045 4.603 4.556 0.003 0.000 0.290 18 H C -0.460 174.767 175.328 -0.169 0.000 1.047 18 H CA 0.529 56.446 56.048 -0.217 0.000 1.484 18 H CB 0.265 29.478 29.762 -0.915 0.000 1.501 18 H HN 0.012 nan 8.280 nan 0.000 0.521 19 T N 1.149 115.412 114.554 -0.485 0.000 2.949 19 T HA 0.198 4.550 4.350 0.003 0.000 0.287 19 T C 0.261 174.730 174.700 -0.385 0.000 1.034 19 T CA -0.989 60.940 62.100 -0.286 0.000 1.018 19 T CB 1.725 70.497 68.868 -0.159 0.000 1.135 19 T HN 0.374 nan 8.240 nan 0.000 0.532 20 V N 4.064 123.881 119.914 -0.162 0.000 2.583 20 V HA 0.168 4.290 4.120 0.003 0.000 0.302 20 V C -1.797 174.164 176.094 -0.222 0.000 1.033 20 V CA -1.175 61.038 62.300 -0.144 0.000 1.194 20 V CB -0.210 31.598 31.823 -0.026 0.000 0.879 20 V HN 0.822 nan 8.190 nan 0.000 0.482 21 P HA 0.065 nan 4.420 nan 0.000 0.267 21 P C 0.406 177.553 177.300 -0.256 0.000 1.200 21 P CA -0.109 62.837 63.100 -0.258 0.000 0.772 21 P CB 0.678 32.264 31.700 -0.190 0.000 0.855 22 K N 1.797 122.144 120.400 -0.089 0.000 2.103 22 K HA -0.132 4.189 4.320 0.003 0.000 0.207 22 K C 2.034 178.643 176.600 0.015 0.000 1.048 22 K CA 1.748 58.026 56.287 -0.014 0.000 0.930 22 K CB -0.349 32.185 32.500 0.055 0.000 0.716 22 K HN 0.667 nan 8.250 nan 0.000 0.444 23 W N 0.150 121.504 121.300 0.090 0.000 2.335 23 W HA -0.262 4.399 4.660 0.003 0.000 0.311 23 W C 1.625 178.200 176.519 0.093 0.000 1.213 23 W CA 0.571 57.969 57.345 0.089 0.000 1.274 23 W CB -1.245 28.272 29.460 0.095 0.000 1.148 23 W HN -0.005 nan 8.180 nan 0.000 0.498 24 F N 3.026 122.152 119.950 -1.374 0.000 2.095 24 F HA -0.252 4.277 4.527 0.003 0.000 0.298 24 F C 2.394 177.870 175.800 -0.539 0.000 1.104 24 F CA 2.740 59.890 58.000 -1.416 0.000 1.232 24 F CB -0.808 37.189 39.000 -1.672 0.000 0.987 24 F HN -0.119 nan 8.300 nan 0.000 0.475 25 D N 0.031 120.348 120.400 -0.139 0.000 2.144 25 D HA -0.188 4.454 4.640 0.003 0.000 0.199 25 D C 1.886 178.152 176.300 -0.057 0.000 0.984 25 D CA 1.518 55.486 54.000 -0.054 0.000 0.834 25 D CB -0.171 40.636 40.800 0.011 0.000 0.955 25 D HN 0.306 nan 8.370 nan 0.000 0.465 26 K N -0.566 119.833 120.400 -0.001 0.000 2.361 26 K HA 0.229 4.550 4.320 0.003 0.000 0.196 26 K C 1.950 178.633 176.600 0.138 0.000 1.039 26 K CA 0.505 56.840 56.287 0.081 0.000 1.001 26 K CB 0.266 32.840 32.500 0.123 0.000 0.795 26 K HN 0.089 nan 8.250 nan 0.000 0.495 27 A N 1.591 124.476 122.820 0.108 0.000 1.969 27 A HA -0.189 4.133 4.320 0.003 0.000 0.218 27 A C 0.914 178.674 177.584 0.293 0.000 1.169 27 A CA 1.382 53.565 52.037 0.242 0.000 0.635 27 A CB -0.049 19.153 19.000 0.338 0.000 0.810 27 A HN 0.144 nan 8.150 nan 0.000 0.445 28 K N -3.607 116.857 120.400 0.108 0.000 3.599 28 K HA -0.245 4.077 4.320 0.003 0.000 0.317 28 K C 0.080 176.785 176.600 0.176 0.000 0.781 28 K CA 2.203 58.540 56.287 0.084 0.000 1.375 28 K CB -1.830 30.718 32.500 0.080 0.000 1.412 28 K HN 0.800 nan 8.250 nan 0.000 0.455 29 F N -0.606 119.382 119.950 0.064 0.000 2.588 29 F HA 0.538 5.067 4.527 0.003 0.000 0.318 29 F C 0.115 175.722 175.800 -0.321 0.000 1.155 29 F CA -0.196 57.759 58.000 -0.074 0.000 0.967 29 F CB 1.996 41.000 39.000 0.007 0.000 1.236 29 F HN 0.034 nan 8.300 nan 0.000 0.455 30 G N 5.475 113.736 108.800 -0.898 0.000 2.630 30 G HA2 0.669 4.631 3.960 0.003 0.000 0.296 30 G HA3 0.669 4.631 3.960 0.003 0.000 0.296 30 G C -1.961 172.313 174.900 -1.042 0.000 1.285 30 G CA -0.840 43.272 45.100 -1.646 0.000 0.958 30 G HN 0.466 nan 8.290 nan 0.000 0.479 31 I N 0.721 120.780 120.570 -0.853 0.000 2.406 31 I HA 0.390 4.562 4.170 0.003 0.000 0.290 31 I C -1.022 174.891 176.117 -0.341 0.000 0.999 31 I CA -0.939 60.021 61.300 -0.567 0.000 1.124 31 I CB 1.443 38.944 38.000 -0.832 0.000 1.289 31 I HN 0.212 nan 8.210 nan 0.000 0.441 32 F N 6.705 126.502 119.950 -0.255 0.000 2.379 32 F HA 0.534 5.063 4.527 0.003 0.000 0.332 32 F C 0.238 175.993 175.800 -0.074 0.000 1.096 32 F CA -1.123 56.805 58.000 -0.121 0.000 1.105 32 F CB 1.057 40.068 39.000 0.019 0.000 1.189 32 F HN 0.189 nan 8.300 nan 0.000 0.515 33 I N 4.584 125.305 120.570 0.252 0.000 2.468 33 I HA 0.123 4.295 4.170 0.003 0.000 0.284 33 I C -1.256 174.917 176.117 0.093 0.000 1.038 33 I CA -0.628 60.763 61.300 0.151 0.000 1.083 33 I CB 1.288 39.406 38.000 0.197 0.000 1.223 33 I HN 0.408 nan 8.210 nan 0.000 0.443 34 H N 5.236 124.304 119.070 -0.003 0.000 2.787 34 H HA 0.274 4.832 4.556 0.004 0.000 0.275 34 H C -1.302 174.222 175.328 0.328 0.000 1.183 34 H CA -0.137 55.922 56.048 0.018 0.000 1.290 34 H CB 0.444 30.131 29.762 -0.124 0.000 1.438 34 H HN 0.484 nan 8.280 nan 0.000 0.487 35 W N 3.683 125.051 121.300 0.115 0.000 2.900 35 W HA 0.599 5.263 4.660 0.006 0.000 0.336 35 W C -0.575 175.753 176.519 -0.317 0.000 1.064 35 W CA -0.748 56.605 57.345 0.013 0.000 1.237 35 W CB 1.421 30.984 29.460 0.172 0.000 1.391 35 W HN 0.635 nan 8.180 nan 0.000 0.468 36 G N 3.823 111.933 108.800 -1.150 0.000 2.561 36 G HA2 0.229 4.191 3.960 0.003 0.000 0.310 36 G HA3 0.229 4.191 3.960 0.003 0.000 0.310 36 G C 0.169 173.783 174.900 -2.142 0.000 1.292 36 G CA -0.208 43.879 45.100 -1.689 0.000 0.811 36 G HN 0.949 nan 8.290 nan 0.000 0.482 37 I N -0.900 118.613 120.570 -1.762 0.000 3.176 37 I HA 0.041 4.213 4.170 0.003 0.000 0.275 37 I C 1.845 177.417 176.117 -0.909 0.000 1.298 37 I CA 1.007 61.489 61.300 -1.364 0.000 1.445 37 I CB -0.409 36.927 38.000 -1.106 0.000 1.075 37 I HN 0.511 nan 8.210 nan 0.000 0.482 38 Y N -0.042 120.006 120.300 -0.420 0.000 2.457 38 Y HA 0.224 4.776 4.550 0.003 0.000 0.292 38 Y C 2.452 178.185 175.900 -0.278 0.000 1.125 38 Y CA 0.367 58.326 58.100 -0.235 0.000 1.254 38 Y CB -1.305 37.187 38.460 0.054 0.000 1.012 38 Y HN 0.032 nan 8.280 nan 0.000 0.555 39 S N 0.410 115.854 115.700 -0.426 0.000 2.419 39 S HA -0.136 4.336 4.470 0.003 0.000 0.233 39 S C 2.064 176.666 174.600 0.003 0.000 1.016 39 S CA 1.278 59.455 58.200 -0.038 0.000 0.974 39 S CB -0.527 62.680 63.200 0.012 0.000 0.786 39 S HN 0.372 nan 8.310 nan 0.000 0.492 40 V N 2.886 122.646 119.914 -0.257 0.000 2.283 40 V HA -0.080 4.042 4.120 0.003 0.000 0.243 40 V C -0.423 175.515 176.094 -0.259 0.000 1.039 40 V CA 1.565 63.748 62.300 -0.194 0.000 1.016 40 V CB -1.551 30.125 31.823 -0.245 0.000 0.650 40 V HN 0.380 nan 8.190 nan 0.000 0.449 41 P HA -0.069 nan 4.420 nan 0.000 0.218 41 P C 1.151 178.461 177.300 0.016 0.000 1.149 41 P CA 1.631 64.506 63.100 -0.376 0.000 0.817 41 P CB -0.303 30.778 31.700 -1.031 0.000 0.785 42 G N 0.255 109.044 108.800 -0.019 0.000 2.369 42 G HA2 -0.193 3.768 3.960 0.003 0.000 0.286 42 G HA3 -0.193 3.768 3.960 0.003 0.000 0.286 42 G C -0.730 174.171 174.900 0.001 0.000 0.938 42 G CA 0.309 45.445 45.100 0.059 0.000 1.271 42 G HN 0.477 nan 8.290 nan 0.000 0.488 43 W N 0.282 121.505 121.300 -0.128 0.000 3.573 43 W HA 0.635 5.297 4.660 0.003 0.000 0.306 43 W C -0.608 175.863 176.519 -0.079 0.000 1.227 43 W CA -0.096 57.133 57.345 -0.193 0.000 1.212 43 W CB 1.230 30.500 29.460 -0.316 0.000 1.331 43 W HN 0.941 nan 8.180 nan 0.000 0.524 44 A N 2.150 124.470 122.820 -0.833 0.000 2.594 44 A HA 0.652 4.973 4.320 0.003 0.000 0.295 44 A C -0.489 176.335 177.584 -1.268 0.000 1.071 44 A CA -0.457 51.094 52.037 -0.811 0.000 0.685 44 A CB 1.257 20.054 19.000 -0.339 0.000 1.285 44 A HN 0.785 nan 8.150 nan 0.000 0.405 45 T N 0.996 114.983 114.554 -0.945 0.000 2.738 45 T HA 0.474 4.826 4.350 0.003 0.000 0.294 45 T C -2.066 172.352 174.700 -0.469 0.000 0.914 45 T CA -1.443 60.265 62.100 -0.654 0.000 1.052 45 T CB 0.388 69.054 68.868 -0.336 0.000 0.897 45 T HN 0.384 nan 8.240 nan 0.000 0.522 46 P HA 0.066 nan 4.420 nan 0.000 0.235 46 P C 0.819 178.001 177.300 -0.198 0.000 1.670 46 P CA -0.121 62.749 63.100 -0.382 0.000 1.017 46 P CB -0.320 31.021 31.700 -0.598 0.000 1.945 47 T N -0.515 113.919 114.554 -0.201 0.000 2.788 47 T HA 0.078 4.429 4.350 0.003 0.000 0.268 47 T C 1.172 175.856 174.700 -0.027 0.000 1.044 47 T CA 1.708 63.737 62.100 -0.119 0.000 1.139 47 T CB -0.136 68.621 68.868 -0.184 0.000 0.867 47 T HN 0.541 nan 8.240 nan 0.000 0.454 48 G N -0.309 108.483 108.800 -0.014 0.000 2.452 48 G HA2 0.386 4.348 3.960 0.003 0.000 0.224 48 G HA3 0.386 4.348 3.960 0.003 0.000 0.224 48 G C -1.993 172.955 174.900 0.080 0.000 1.208 48 G CA -0.826 44.315 45.100 0.069 0.000 0.946 48 G HN 0.173 nan 8.290 nan 0.000 0.481 49 E N -0.317 119.951 120.200 0.114 0.000 2.171 49 E HA 0.546 4.897 4.350 0.003 0.000 0.271 49 E C -0.493 176.116 176.600 0.014 0.000 0.916 49 E CA -0.736 55.674 56.400 0.016 0.000 0.774 49 E CB 2.491 32.248 29.700 0.095 0.000 1.128 49 E HN 0.497 nan 8.360 nan 0.000 0.403 50 L N 2.551 123.667 121.223 -0.179 0.000 2.514 50 L HA 0.207 4.549 4.340 0.003 0.000 0.280 50 L C 1.174 178.031 176.870 -0.021 0.000 1.223 50 L CA 2.058 56.749 54.840 -0.248 0.000 0.864 50 L CB 0.244 42.145 42.059 -0.263 0.000 1.118 50 L HN 0.806 nan 8.230 nan 0.000 0.494 51 G N 2.364 111.135 108.800 -0.048 0.000 2.195 51 G HA2 -0.238 3.724 3.960 0.003 0.000 0.246 51 G HA3 -0.238 3.724 3.960 0.003 0.000 0.246 51 G C 1.015 176.012 174.900 0.162 0.000 0.984 51 G CA 0.386 45.560 45.100 0.125 0.000 0.633 51 G HN 0.576 nan 8.290 nan 0.000 0.525 52 K N -0.511 119.980 120.400 0.152 0.000 2.424 52 K HA 0.355 4.676 4.320 0.003 0.000 0.200 52 K C 1.081 177.743 176.600 0.102 0.000 1.279 52 K CA 0.753 57.129 56.287 0.148 0.000 0.918 52 K CB 0.297 32.931 32.500 0.222 0.000 1.287 52 K HN 0.394 nan 8.250 nan 0.000 0.502 53 V N 5.925 125.917 119.914 0.131 0.000 2.555 53 V HA 0.144 4.265 4.120 0.003 0.000 0.286 53 V C -2.127 174.035 176.094 0.113 0.000 1.044 53 V CA -1.614 60.799 62.300 0.188 0.000 1.026 53 V CB 0.513 32.619 31.823 0.471 0.000 0.981 53 V HN 0.138 nan 8.190 nan 0.000 0.480 54 P HA 0.099 nan 4.420 nan 0.000 0.267 54 P C 0.508 177.872 177.300 0.107 0.000 1.209 54 P CA -0.208 62.936 63.100 0.074 0.000 0.763 54 P CB 0.734 32.480 31.700 0.076 0.000 0.816 55 M N 1.622 121.245 119.600 0.039 0.000 2.700 55 M HA -0.063 4.418 4.480 0.003 0.000 0.249 55 M C 0.902 177.349 176.300 0.245 0.000 1.082 55 M CA 0.978 56.313 55.300 0.058 0.000 1.077 55 M CB -1.161 31.428 32.600 -0.018 0.000 1.477 55 M HN 0.372 nan 8.290 nan 0.000 0.529 56 D N 0.158 120.694 120.400 0.226 0.000 2.194 56 D HA 0.001 4.643 4.640 0.003 0.000 0.204 56 D C 1.503 178.016 176.300 0.354 0.000 0.964 56 D CA 1.181 55.358 54.000 0.295 0.000 0.846 56 D CB 0.325 41.226 40.800 0.169 0.000 0.962 56 D HN 0.402 nan 8.370 nan 0.000 0.490 57 A N 0.007 122.992 122.820 0.274 0.000 2.456 57 A HA 0.050 4.371 4.320 0.003 0.000 0.237 57 A C 1.644 179.400 177.584 0.286 0.000 1.217 57 A CA -0.544 51.661 52.037 0.281 0.000 0.962 57 A CB -0.634 18.433 19.000 0.111 0.000 1.079 57 A HN 0.267 nan 8.150 nan 0.000 0.536 58 W N 0.864 122.131 121.300 -0.055 0.000 2.280 58 W HA -0.337 4.325 4.660 0.002 0.000 0.332 58 W C 1.135 177.364 176.519 -0.483 0.000 1.300 58 W CA 2.392 59.526 57.345 -0.352 0.000 1.274 58 W CB -0.657 28.427 29.460 -0.626 0.000 1.141 58 W HN 0.406 nan 8.180 nan 0.000 0.474 59 F N -0.721 119.195 119.950 -0.057 0.000 2.365 59 F HA -0.133 4.396 4.527 0.003 0.000 0.300 59 F C 2.131 177.676 175.800 -0.426 0.000 1.090 59 F CA 1.256 59.042 58.000 -0.357 0.000 1.408 59 F CB -1.186 37.578 39.000 -0.393 0.000 1.060 59 F HN -0.217 nan 8.300 nan 0.000 0.534 60 F N -0.700 119.204 119.950 -0.077 0.000 2.187 60 F HA -0.051 4.478 4.527 0.004 0.000 0.295 60 F C 1.723 177.462 175.800 -0.102 0.000 1.091 60 F CA 0.780 58.738 58.000 -0.071 0.000 1.308 60 F CB -0.345 38.626 39.000 -0.049 0.000 1.030 60 F HN -0.193 nan 8.300 nan 0.000 0.487 61 Q N 0.956 120.763 119.800 0.012 0.000 2.465 61 Q HA 0.107 4.448 4.340 0.003 0.000 0.361 61 Q C -0.657 175.136 176.000 -0.346 0.000 0.957 61 Q CA -0.297 55.442 55.803 -0.106 0.000 1.065 61 Q CB -0.516 28.168 28.738 -0.090 0.000 1.274 61 Q HN 0.155 nan 8.270 nan 0.000 0.421 62 N N 3.218 121.663 118.700 -0.426 0.000 2.411 62 N HA -0.024 4.718 4.740 0.003 0.000 0.265 62 N C -1.614 173.576 175.510 -0.534 0.000 1.266 62 N CA -0.758 51.866 53.050 -0.709 0.000 0.889 62 N CB 1.009 39.182 38.487 -0.523 0.000 1.069 62 N HN 0.119 nan 8.380 nan 0.000 0.476 63 P HA 0.029 nan 4.420 nan 0.000 0.261 63 P C -0.603 176.607 177.300 -0.150 0.000 1.268 63 P CA 0.304 63.176 63.100 -0.380 0.000 0.833 63 P CB 0.177 31.656 31.700 -0.369 0.000 1.231 64 Y N 0.910 120.999 120.300 -0.352 0.000 2.594 64 Y HA 0.427 4.978 4.550 0.002 0.000 0.342 64 Y C 1.921 177.838 175.900 0.027 0.000 1.010 64 Y CA -1.061 56.984 58.100 -0.091 0.000 1.270 64 Y CB 0.118 38.586 38.460 0.012 0.000 1.125 64 Y HN -0.032 nan 8.280 nan 0.000 0.513 65 A N 2.621 125.471 122.820 0.050 0.000 1.997 65 A HA -0.230 4.092 4.320 0.003 0.000 0.221 65 A C 2.070 179.764 177.584 0.182 0.000 1.172 65 A CA 1.938 54.047 52.037 0.120 0.000 0.645 65 A CB -0.301 18.716 19.000 0.029 0.000 0.813 65 A HN 0.733 nan 8.150 nan 0.000 0.454 66 E N -1.471 118.726 120.200 -0.004 0.000 2.515 66 E HA -0.187 4.165 4.350 0.003 0.000 0.201 66 E C 0.567 177.161 176.600 -0.010 0.000 1.071 66 E CA 0.482 56.574 56.400 -0.513 0.000 0.880 66 E CB -0.452 28.523 29.700 -1.210 0.000 0.828 66 E HN 0.807 nan 8.360 nan 0.000 0.540 67 W N 0.426 121.823 121.300 0.162 0.000 3.325 67 W HA 0.236 4.899 4.660 0.006 0.000 0.370 67 W C 1.361 178.045 176.519 0.274 0.000 1.169 67 W CA -0.897 56.662 57.345 0.355 0.000 1.874 67 W CB -0.629 29.017 29.460 0.311 0.000 1.076 67 W HN 0.103 nan 8.180 nan 0.000 0.684 68 Y N 1.370 121.861 120.300 0.319 0.000 2.102 68 Y HA -0.384 4.168 4.550 0.002 0.000 0.280 68 Y C 2.506 178.474 175.900 0.114 0.000 1.178 68 Y CA 2.668 60.938 58.100 0.282 0.000 1.146 68 Y CB -0.192 38.503 38.460 0.391 0.000 0.968 68 Y HN 0.091 nan 8.280 nan 0.000 0.504 69 E N -0.295 119.940 120.200 0.058 0.000 2.085 69 E HA -0.304 4.048 4.350 0.003 0.000 0.194 69 E C 2.029 178.415 176.600 -0.357 0.000 0.994 69 E CA 1.490 57.675 56.400 -0.359 0.000 0.801 69 E CB -0.332 28.860 29.700 -0.848 0.000 0.743 69 E HN 0.509 nan 8.360 nan 0.000 0.453 70 N N -0.188 118.198 118.700 -0.523 0.000 2.069 70 N HA -0.134 4.608 4.740 0.003 0.000 0.191 70 N C 1.771 177.115 175.510 -0.277 0.000 1.031 70 N CA 1.935 54.605 53.050 -0.632 0.000 0.852 70 N CB -0.144 38.007 38.487 -0.559 0.000 1.018 70 N HN -0.001 nan 8.380 nan 0.000 0.423 71 S N 0.013 115.651 115.700 -0.104 0.000 2.368 71 S HA -0.115 4.357 4.470 0.003 0.000 0.225 71 S C 1.702 176.247 174.600 -0.092 0.000 1.030 71 S CA 0.833 58.985 58.200 -0.080 0.000 0.999 71 S CB -0.453 62.737 63.200 -0.016 0.000 0.844 71 S HN 0.382 nan 8.310 nan 0.000 0.459 72 L N 1.957 123.094 121.223 -0.144 0.000 2.265 72 L HA 0.058 4.400 4.340 0.003 0.000 0.215 72 L C 1.843 178.725 176.870 0.020 0.000 1.117 72 L CA 1.533 56.339 54.840 -0.057 0.000 0.782 72 L CB -0.429 41.553 42.059 -0.127 0.000 0.914 72 L HN 0.100 nan 8.230 nan 0.000 0.441 73 R N -0.688 119.748 120.500 -0.108 0.000 2.299 73 R HA 0.197 4.539 4.340 0.003 0.000 0.197 73 R C 0.240 176.442 176.300 -0.164 0.000 0.971 73 R CA 0.172 56.190 56.100 -0.138 0.000 1.030 73 R CB 0.019 30.183 30.300 -0.226 0.000 0.932 73 R HN 0.316 nan 8.270 nan 0.000 0.477 74 I N 3.132 123.611 120.570 -0.152 0.000 2.276 74 I HA 0.075 4.246 4.170 0.003 0.000 0.290 74 I C -0.099 175.927 176.117 -0.152 0.000 1.109 74 I CA -0.519 60.683 61.300 -0.164 0.000 1.229 74 I CB 0.497 38.375 38.000 -0.204 0.000 1.452 74 I HN -0.164 nan 8.210 nan 0.000 0.497 75 K N 4.697 124.894 120.400 -0.338 0.000 2.527 75 K HA -0.048 4.274 4.320 0.003 0.000 0.278 75 K C 0.407 176.783 176.600 -0.373 0.000 0.981 75 K CA 0.268 56.108 56.287 -0.745 0.000 1.009 75 K CB 0.239 32.255 32.500 -0.808 0.000 0.895 75 K HN 0.468 nan 8.250 nan 0.000 0.493 76 E N -0.203 119.825 120.200 -0.287 0.000 2.260 76 E HA -0.179 4.173 4.350 0.003 0.000 0.204 76 E C -1.214 175.491 176.600 0.174 0.000 1.319 76 E CA 0.798 57.242 56.400 0.073 0.000 0.679 76 E CB -1.074 28.615 29.700 -0.018 0.000 1.158 76 E HN 0.654 nan 8.360 nan 0.000 0.376 77 S N -0.458 115.412 115.700 0.284 0.000 2.569 77 S HA 0.721 5.192 4.470 0.003 0.000 0.280 77 S C -2.256 172.510 174.600 0.278 0.000 1.111 77 S CA -1.425 56.924 58.200 0.248 0.000 0.887 77 S CB 2.417 65.732 63.200 0.192 0.000 1.095 77 S HN -0.125 nan 8.310 nan 0.000 0.476 78 P HA -0.072 nan 4.420 nan 0.000 0.216 78 P C 1.404 178.896 177.300 0.319 0.000 1.153 78 P CA 1.666 64.955 63.100 0.315 0.000 0.858 78 P CB -0.200 31.701 31.700 0.334 0.000 0.789 79 T N -1.891 112.858 114.554 0.324 0.000 2.684 79 T HA -0.210 4.142 4.350 0.003 0.000 0.267 79 T C 1.389 176.092 174.700 0.004 0.000 1.036 79 T CA 1.327 63.490 62.100 0.106 0.000 1.148 79 T CB -1.029 67.848 68.868 0.015 0.000 0.863 79 T HN 0.200 nan 8.240 nan 0.000 0.436 80 W N 2.230 123.519 121.300 -0.018 0.000 2.338 80 W HA -0.109 4.552 4.660 0.002 0.000 0.304 80 W C 2.266 178.820 176.519 0.059 0.000 1.212 80 W CA 1.071 58.424 57.345 0.013 0.000 1.264 80 W CB -0.213 29.252 29.460 0.008 0.000 1.142 80 W HN 0.112 nan 8.180 nan 0.000 0.512 81 E N -0.664 119.549 120.200 0.021 0.000 2.038 81 E HA -0.310 4.042 4.350 0.003 0.000 0.195 81 E C 1.958 178.421 176.600 -0.229 0.000 1.000 81 E CA 1.971 58.307 56.400 -0.107 0.000 0.803 81 E CB -1.365 28.390 29.700 0.091 0.000 0.750 81 E HN 0.508 nan 8.360 nan 0.000 0.448 82 Y N 0.643 120.740 120.300 -0.339 0.000 2.181 82 Y HA -0.273 4.279 4.550 0.003 0.000 0.288 82 Y C 2.529 178.211 175.900 -0.364 0.000 1.146 82 Y CA 2.431 60.237 58.100 -0.490 0.000 1.164 82 Y CB -0.523 37.271 38.460 -1.110 0.000 0.982 82 Y HN 0.234 nan 8.280 nan 0.000 0.515 83 H N -0.736 118.188 119.070 -0.244 0.000 2.290 83 H HA -0.185 4.372 4.556 0.003 0.000 0.298 83 H C 2.165 177.331 175.328 -0.270 0.000 1.087 83 H CA 2.809 58.809 56.048 -0.078 0.000 1.291 83 H CB -0.522 29.276 29.762 0.060 0.000 1.369 83 H HN 0.224 nan 8.280 nan 0.000 0.492 84 V N 0.855 120.523 119.914 -0.410 0.000 2.261 84 V HA -0.270 3.852 4.120 0.003 0.000 0.246 84 V C 2.294 178.153 176.094 -0.392 0.000 1.047 84 V CA 2.366 64.408 62.300 -0.431 0.000 1.015 84 V CB -0.440 30.967 31.823 -0.692 0.000 0.642 84 V HN 0.444 nan 8.190 nan 0.000 0.446 85 K N -0.266 119.882 120.400 -0.419 0.000 2.057 85 K HA -0.138 4.184 4.320 0.003 0.000 0.207 85 K C 2.181 178.493 176.600 -0.480 0.000 1.049 85 K CA 1.921 57.984 56.287 -0.372 0.000 0.931 85 K CB -0.419 31.888 32.500 -0.321 0.000 0.714 85 K HN 0.505 nan 8.250 nan 0.000 0.440 86 T N -0.257 113.874 114.554 -0.705 0.000 2.809 86 T HA -0.062 4.289 4.350 0.003 0.000 0.260 86 T C 1.244 175.384 174.700 -0.934 0.000 1.039 86 T CA 1.159 62.716 62.100 -0.905 0.000 1.141 86 T CB -0.130 67.926 68.868 -1.353 0.000 0.869 86 T HN 0.216 nan 8.240 nan 0.000 0.437 87 Y N 0.605 120.492 120.300 -0.689 0.000 2.426 87 Y HA 0.494 5.046 4.550 0.004 0.000 0.249 87 Y C 1.293 176.904 175.900 -0.482 0.000 1.103 87 Y CA -0.168 57.485 58.100 -0.744 0.000 1.256 87 Y CB 0.644 38.305 38.460 -1.332 0.000 1.208 87 Y HN 0.373 nan 8.280 nan 0.000 0.519 88 G N 1.061 109.709 108.800 -0.253 0.000 2.712 88 G HA2 -0.230 3.731 3.960 0.003 0.000 0.686 88 G HA3 -0.230 3.731 3.960 0.003 0.000 0.686 88 G C 0.160 175.096 174.900 0.060 0.000 1.181 88 G CA -0.146 44.904 45.100 -0.083 0.000 0.762 88 G HN 0.259 nan 8.290 nan 0.000 0.641 89 E N 0.080 120.314 120.200 0.056 0.000 2.160 89 E HA -0.119 4.232 4.350 0.003 0.000 0.195 89 E C 1.682 178.398 176.600 0.193 0.000 0.991 89 E CA 1.575 58.060 56.400 0.141 0.000 0.810 89 E CB -0.083 29.694 29.700 0.128 0.000 0.742 89 E HN 0.564 nan 8.360 nan 0.000 0.466 90 N N -0.393 118.402 118.700 0.158 0.000 2.378 90 N HA 0.100 4.842 4.740 0.003 0.000 0.243 90 N C -1.149 174.452 175.510 0.151 0.000 1.137 90 N CA -0.279 52.847 53.050 0.128 0.000 0.862 90 N CB 0.281 38.814 38.487 0.076 0.000 1.116 90 N HN 0.043 nan 8.380 nan 0.000 0.499 91 F N 1.848 121.850 119.950 0.086 0.000 2.366 91 F HA 0.288 4.819 4.527 0.007 0.000 0.366 91 F C -0.408 175.433 175.800 0.068 0.000 1.096 91 F CA -1.191 56.834 58.000 0.042 0.000 1.060 91 F CB 0.515 39.519 39.000 0.007 0.000 1.282 91 F HN -0.032 nan 8.300 nan 0.000 0.450 92 E N 4.448 124.496 120.200 -0.253 0.000 2.384 92 E HA -0.026 4.326 4.350 0.003 0.000 0.266 92 E C 0.477 176.971 176.600 -0.176 0.000 1.012 92 E CA -0.107 56.211 56.400 -0.138 0.000 0.901 92 E CB 0.368 29.978 29.700 -0.150 0.000 0.967 92 E HN 0.723 nan 8.360 nan 0.000 0.435 93 Y N 2.807 123.107 120.300 0.001 0.000 2.102 93 Y HA -0.336 4.215 4.550 0.002 0.000 0.280 93 Y C 1.405 177.403 175.900 0.163 0.000 1.178 93 Y CA 2.368 60.589 58.100 0.201 0.000 1.146 93 Y CB -0.009 38.624 38.460 0.288 0.000 0.968 93 Y HN 0.609 nan 8.280 nan 0.000 0.504 94 E N 0.319 120.556 120.200 0.063 0.000 2.219 94 E HA -0.235 4.117 4.350 0.003 0.000 0.198 94 E C 2.005 178.571 176.600 -0.057 0.000 0.998 94 E CA 1.526 57.977 56.400 0.085 0.000 0.818 94 E CB -0.254 29.433 29.700 -0.021 0.000 0.741 94 E HN 0.452 nan 8.360 nan 0.000 0.477 95 K N -0.302 119.897 120.400 -0.334 0.000 2.362 95 K HA -0.062 4.260 4.320 0.003 0.000 0.200 95 K C 1.227 177.631 176.600 -0.326 0.000 1.046 95 K CA 0.562 56.556 56.287 -0.488 0.000 0.952 95 K CB -0.102 31.741 32.500 -1.095 0.000 0.753 95 K HN 0.152 nan 8.250 nan 0.000 0.466 96 F N 0.385 120.194 119.950 -0.236 0.000 2.333 96 F HA -0.151 4.377 4.527 0.003 0.000 0.300 96 F C 2.190 177.821 175.800 -0.280 0.000 1.083 96 F CA 0.446 58.316 58.000 -0.218 0.000 1.395 96 F CB -0.056 38.681 39.000 -0.438 0.000 1.056 96 F HN 0.120 nan 8.300 nan 0.000 0.529 97 A N -0.389 122.318 122.820 -0.188 0.000 2.131 97 A HA -0.194 4.128 4.320 0.003 0.000 0.220 97 A C 1.594 179.135 177.584 -0.073 0.000 1.158 97 A CA 1.883 53.720 52.037 -0.333 0.000 0.665 97 A CB -0.503 18.290 19.000 -0.345 0.000 0.795 97 A HN 0.246 nan 8.150 nan 0.000 0.460 98 D N -0.678 119.714 120.400 -0.013 0.000 2.346 98 D HA 0.099 4.741 4.640 0.003 0.000 0.206 98 D C 1.512 177.844 176.300 0.052 0.000 1.001 98 D CA 0.500 54.511 54.000 0.018 0.000 0.871 98 D CB 0.123 40.926 40.800 0.004 0.000 0.943 98 D HN 0.498 nan 8.370 nan 0.000 0.518 99 L N -0.581 120.705 121.223 0.106 0.000 2.590 99 L HA 0.185 4.527 4.340 0.003 0.000 0.227 99 L C 0.542 177.488 176.870 0.128 0.000 1.099 99 L CA -0.181 54.746 54.840 0.145 0.000 0.872 99 L CB 0.102 42.313 42.059 0.253 0.000 1.088 99 L HN -0.136 nan 8.230 nan 0.000 0.479 100 F N 2.645 122.526 119.950 -0.115 0.000 2.619 100 F HA 0.106 4.633 4.527 0.001 0.000 0.350 100 F C 1.450 177.160 175.800 -0.151 0.000 1.259 100 F CA -0.598 57.279 58.000 -0.206 0.000 1.204 100 F CB 0.068 38.812 39.000 -0.426 0.000 1.556 100 F HN -0.057 nan 8.300 nan 0.000 0.650 101 T N 1.596 115.967 114.554 -0.306 0.000 3.069 101 T HA 0.312 4.664 4.350 0.003 0.000 0.252 101 T C 1.323 175.841 174.700 -0.303 0.000 1.053 101 T CA 0.287 62.218 62.100 -0.281 0.000 0.964 101 T CB -0.320 68.494 68.868 -0.090 0.000 1.005 101 T HN 1.002 nan 8.240 nan 0.000 0.532 102 A N 1.313 123.903 122.820 -0.384 0.000 2.624 102 A HA -0.281 4.040 4.320 0.003 0.000 0.302 102 A C 1.216 178.837 177.584 0.062 0.000 1.504 102 A CA 1.390 53.361 52.037 -0.111 0.000 0.804 102 A CB -2.477 16.375 19.000 -0.246 0.000 1.020 102 A HN 0.731 nan 8.150 nan 0.000 0.444 103 E N -0.301 119.926 120.200 0.044 0.000 2.204 103 E HA -0.147 4.205 4.350 0.003 0.000 0.195 103 E C 1.163 177.823 176.600 0.099 0.000 0.990 103 E CA 1.454 57.892 56.400 0.063 0.000 0.821 103 E CB -0.057 29.668 29.700 0.040 0.000 0.750 103 E HN 0.804 nan 8.360 nan 0.000 0.477 104 K N -0.314 120.169 120.400 0.138 0.000 2.832 104 K HA 0.077 4.399 4.320 0.003 0.000 0.211 104 K C -0.910 175.813 176.600 0.206 0.000 1.112 104 K CA -0.419 55.947 56.287 0.132 0.000 1.108 104 K CB 0.255 32.821 32.500 0.110 0.000 0.899 104 K HN 0.045 nan 8.250 nan 0.000 0.464 105 W N 2.488 123.784 121.300 -0.008 0.000 2.338 105 W HA 0.189 4.851 4.660 0.003 0.000 0.307 105 W C -0.692 175.730 176.519 -0.162 0.000 1.167 105 W CA -0.615 56.681 57.345 -0.080 0.000 1.208 105 W CB 0.829 30.261 29.460 -0.047 0.000 1.228 105 W HN 0.047 nan 8.180 nan 0.000 0.499 106 D N 8.800 128.813 120.400 -0.646 0.000 2.375 106 D HA 0.219 4.861 4.640 0.003 0.000 0.259 106 D C -1.377 174.292 176.300 -1.051 0.000 1.235 106 D CA -2.103 51.467 54.000 -0.717 0.000 0.924 106 D CB 1.899 42.501 40.800 -0.331 0.000 1.143 106 D HN 0.113 nan 8.370 nan 0.000 0.529 107 P HA -0.214 nan 4.420 nan 0.000 0.216 107 P C 1.319 178.300 177.300 -0.532 0.000 1.153 107 P CA 0.992 63.401 63.100 -1.153 0.000 0.858 107 P CB 0.584 31.610 31.700 -1.124 0.000 0.789 108 Q N 0.107 119.667 119.800 -0.401 0.000 2.170 108 Q HA -0.166 4.175 4.340 0.003 0.000 0.203 108 Q C 2.224 178.113 176.000 -0.186 0.000 0.976 108 Q CA 1.359 57.025 55.803 -0.228 0.000 0.858 108 Q CB -0.630 28.001 28.738 -0.179 0.000 0.907 108 Q HN 0.467 nan 8.270 nan 0.000 0.433 109 E N -1.080 118.991 120.200 -0.216 0.000 2.077 109 E HA -0.180 4.172 4.350 0.003 0.000 0.193 109 E C 1.580 178.125 176.600 -0.092 0.000 0.989 109 E CA 0.839 57.162 56.400 -0.128 0.000 0.800 109 E CB -0.001 29.638 29.700 -0.100 0.000 0.746 109 E HN 0.353 nan 8.360 nan 0.000 0.452 110 W N 0.406 121.459 121.300 -0.412 0.000 2.355 110 W HA -0.044 4.618 4.660 0.003 0.000 0.309 110 W C 2.432 178.412 176.519 -0.897 0.000 1.206 110 W CA 1.035 57.952 57.345 -0.713 0.000 1.284 110 W CB -1.128 28.053 29.460 -0.464 0.000 1.145 110 W HN 0.118 nan 8.180 nan 0.000 0.502 111 A N -0.133 122.610 122.820 -0.128 0.000 1.933 111 A HA -0.245 4.077 4.320 0.003 0.000 0.218 111 A C 1.870 179.437 177.584 -0.028 0.000 1.175 111 A CA 2.251 54.312 52.037 0.040 0.000 0.628 111 A CB -0.931 18.116 19.000 0.078 0.000 0.814 111 A HN 0.246 nan 8.150 nan 0.000 0.444 112 D N -0.411 119.935 120.400 -0.090 0.000 2.117 112 D HA -0.130 4.512 4.640 0.003 0.000 0.198 112 D C 1.801 178.057 176.300 -0.074 0.000 0.982 112 D CA 1.308 55.272 54.000 -0.061 0.000 0.828 112 D CB -0.266 40.495 40.800 -0.065 0.000 0.967 112 D HN 0.287 nan 8.370 nan 0.000 0.464 113 L N -0.415 120.697 121.223 -0.185 0.000 2.046 113 L HA -0.036 4.305 4.340 0.003 0.000 0.208 113 L C 2.135 178.978 176.870 -0.044 0.000 1.077 113 L CA 1.586 56.325 54.840 -0.168 0.000 0.747 113 L CB -0.800 41.083 42.059 -0.293 0.000 0.896 113 L HN 0.045 nan 8.230 nan 0.000 0.432 114 F N -0.316 119.652 119.950 0.030 0.000 2.259 114 F HA -0.128 4.400 4.527 0.002 0.000 0.298 114 F C 2.541 178.341 175.800 -0.000 0.000 1.088 114 F CA 0.993 58.990 58.000 -0.005 0.000 1.358 114 F CB -0.368 38.623 39.000 -0.016 0.000 1.040 114 F HN 0.069 nan 8.300 nan 0.000 0.505 115 K N 1.447 121.950 120.400 0.172 0.000 2.026 115 K HA -0.174 4.147 4.320 0.003 0.000 0.208 115 K C 1.875 178.540 176.600 0.108 0.000 1.048 115 K CA 1.422 57.775 56.287 0.110 0.000 0.929 115 K CB -0.060 32.480 32.500 0.066 0.000 0.713 115 K HN 0.126 nan 8.250 nan 0.000 0.439 116 K N -0.074 120.379 120.400 0.088 0.000 2.209 116 K HA -0.084 4.237 4.320 0.003 0.000 0.204 116 K C 1.882 178.568 176.600 0.144 0.000 1.048 116 K CA 1.071 57.412 56.287 0.091 0.000 0.940 116 K CB -0.053 32.479 32.500 0.055 0.000 0.729 116 K HN 0.196 nan 8.250 nan 0.000 0.451 117 A N 0.562 123.493 122.820 0.186 0.000 2.239 117 A HA 0.113 4.434 4.320 0.003 0.000 0.209 117 A C 1.506 179.340 177.584 0.417 0.000 1.171 117 A CA 1.017 53.218 52.037 0.273 0.000 0.768 117 A CB -0.449 18.733 19.000 0.304 0.000 0.790 117 A HN 0.445 nan 8.150 nan 0.000 0.478 118 G N -2.316 106.688 108.800 0.341 0.000 2.157 118 G HA2 0.091 4.053 3.960 0.003 0.000 0.239 118 G HA3 0.091 4.053 3.960 0.003 0.000 0.239 118 G C 0.403 175.572 174.900 0.449 0.000 0.982 118 G CA 0.265 45.633 45.100 0.446 0.000 0.650 118 G HN 1.589 nan 8.290 nan 0.000 0.527 119 A N -0.117 122.729 122.820 0.042 0.000 2.388 119 A HA 0.681 5.003 4.320 0.003 0.000 0.257 119 A C 1.263 178.768 177.584 -0.132 0.000 1.095 119 A CA 0.547 52.296 52.037 -0.481 0.000 0.791 119 A CB 0.477 18.986 19.000 -0.817 0.000 1.029 119 A HN 0.171 nan 8.150 nan 0.000 0.489 120 K N 0.446 120.804 120.400 -0.069 0.000 2.354 120 K HA 0.158 4.480 4.320 0.003 0.000 0.194 120 K C -0.594 176.147 176.600 0.234 0.000 1.038 120 K CA 0.686 57.044 56.287 0.118 0.000 1.052 120 K CB 0.063 32.707 32.500 0.239 0.000 0.861 120 K HN 0.819 nan 8.250 nan 0.000 0.535 121 Y N -2.949 117.331 120.300 -0.033 0.000 2.609 121 Y HA 0.666 5.217 4.550 0.003 0.000 0.336 121 Y C -0.842 175.014 175.900 -0.074 0.000 1.129 121 Y CA -1.568 56.537 58.100 0.008 0.000 1.040 121 Y CB 1.307 39.851 38.460 0.141 0.000 1.310 121 Y HN -0.332 nan 8.280 nan 0.000 0.460 122 V N 3.465 123.447 119.914 0.114 0.000 2.760 122 V HA 0.530 4.652 4.120 0.003 0.000 0.309 122 V C -0.734 175.360 176.094 0.001 0.000 1.077 122 V CA -0.828 61.442 62.300 -0.050 0.000 0.910 122 V CB 2.015 33.878 31.823 0.068 0.000 1.008 122 V HN 0.745 nan 8.190 nan 0.000 0.424 123 I N 6.559 127.101 120.570 -0.046 0.000 2.503 123 I HA 0.426 4.598 4.170 0.003 0.000 0.282 123 I C -2.728 173.453 176.117 0.106 0.000 1.059 123 I CA -1.523 59.757 61.300 -0.033 0.000 1.081 123 I CB 2.890 40.900 38.000 0.017 0.000 1.210 123 I HN 0.432 nan 8.210 nan 0.000 0.450 124 P HA 0.252 nan 4.420 nan 0.000 0.290 124 P C -0.535 176.878 177.300 0.188 0.000 1.283 124 P CA -0.498 62.725 63.100 0.205 0.000 0.869 124 P CB 1.424 33.348 31.700 0.373 0.000 1.100 125 T N -1.648 112.937 114.554 0.053 0.000 2.784 125 T HA 0.131 4.482 4.350 0.003 0.000 0.291 125 T C 1.368 176.246 174.700 0.298 0.000 0.942 125 T CA 0.121 62.254 62.100 0.053 0.000 1.161 125 T CB -0.714 67.981 68.868 -0.289 0.000 0.885 125 T HN 0.551 nan 8.240 nan 0.000 0.534 126 T N -0.457 114.349 114.554 0.421 0.000 3.051 126 T HA 0.186 4.538 4.350 0.003 0.000 0.255 126 T C 0.467 175.510 174.700 0.572 0.000 1.085 126 T CA -0.041 62.319 62.100 0.433 0.000 1.109 126 T CB 0.022 69.028 68.868 0.229 0.000 0.921 126 T HN 0.711 nan 8.240 nan 0.000 0.488 127 K N 0.504 121.193 120.400 0.481 0.000 2.606 127 K HA 0.185 4.507 4.320 0.003 0.000 0.259 127 K C -1.487 175.262 176.600 0.248 0.000 1.001 127 K CA -0.673 55.819 56.287 0.340 0.000 0.881 127 K CB 1.324 33.983 32.500 0.265 0.000 1.288 127 K HN 0.299 nan 8.250 nan 0.000 0.452 128 H N 1.871 121.026 119.070 0.143 0.000 2.645 128 H HA 0.206 4.763 4.556 0.002 0.000 0.308 128 H C 0.794 176.021 175.328 -0.168 0.000 1.495 128 H CA 0.022 56.060 56.048 -0.017 0.000 1.518 128 H CB 0.953 30.638 29.762 -0.129 0.000 1.752 128 H HN 0.694 nan 8.280 nan 0.000 0.797 129 H N 0.209 118.859 119.070 -0.701 0.000 2.460 129 H HA -0.148 4.409 4.556 0.002 0.000 0.297 129 H C 1.426 176.111 175.328 -1.072 0.000 1.103 129 H CA 1.423 56.738 56.048 -1.220 0.000 1.292 129 H CB -0.423 28.010 29.762 -2.216 0.000 1.376 129 H HN 0.580 nan 8.280 nan 0.000 0.531 130 D N -0.445 119.794 120.400 -0.268 0.000 2.371 130 D HA -0.001 4.640 4.640 0.003 0.000 0.221 130 D C 1.749 178.285 176.300 0.394 0.000 0.986 130 D CA 0.904 55.042 54.000 0.230 0.000 0.899 130 D CB -0.536 40.589 40.800 0.541 0.000 0.902 130 D HN 0.436 nan 8.370 nan 0.000 0.530 131 G N -0.107 108.862 108.800 0.281 0.000 2.184 131 G HA2 -0.309 3.653 3.960 0.003 0.000 0.264 131 G HA3 -0.309 3.653 3.960 0.003 0.000 0.264 131 G C -0.042 175.168 174.900 0.516 0.000 0.975 131 G CA 0.158 45.498 45.100 0.400 0.000 0.642 131 G HN 0.464 nan 8.290 nan 0.000 0.536 132 F N 1.926 122.045 119.950 0.283 0.000 2.456 132 F HA 0.551 5.079 4.527 0.002 0.000 0.358 132 F C 0.801 176.600 175.800 -0.002 0.000 1.095 132 F CA -0.729 57.216 58.000 -0.091 0.000 1.216 132 F CB 0.586 39.306 39.000 -0.465 0.000 1.125 132 F HN 0.174 nan 8.300 nan 0.000 0.549 133 C N 7.916 126.821 119.300 -0.658 0.000 2.273 133 C HA 0.314 4.776 4.460 0.003 0.000 0.328 133 C C 0.774 175.490 174.990 -0.456 0.000 1.275 133 C CA -0.892 57.888 59.018 -0.397 0.000 1.704 133 C CB 0.106 27.426 27.740 -0.700 0.000 2.326 133 C HN 0.761 nan 8.230 nan 0.000 0.517 134 L N 3.364 124.641 121.223 0.091 0.000 2.779 134 L HA 0.217 4.559 4.340 0.003 0.000 0.239 134 L C 0.103 177.164 176.870 0.318 0.000 1.245 134 L CA 0.556 55.477 54.840 0.135 0.000 1.064 134 L CB -1.111 41.065 42.059 0.194 0.000 1.350 134 L HN 0.903 nan 8.230 nan 0.000 0.455 135 W N -3.556 117.737 121.300 -0.012 0.000 3.075 135 W HA 0.662 5.328 4.660 0.010 0.000 0.334 135 W C 0.535 177.080 176.519 0.045 0.000 1.243 135 W CA -1.456 55.938 57.345 0.083 0.000 1.170 135 W CB 0.699 30.296 29.460 0.228 0.000 1.452 135 W HN -0.179 nan 8.180 nan 0.000 0.572 136 G N 1.930 110.784 108.800 0.089 0.000 3.284 136 G HA2 0.269 4.230 3.960 0.003 0.000 0.251 136 G HA3 0.269 4.230 3.960 0.003 0.000 0.251 136 G C 0.186 174.917 174.900 -0.280 0.000 0.913 136 G CA 0.231 45.261 45.100 -0.116 0.000 1.947 136 G HN 0.655 nan 8.290 nan 0.000 0.635 137 T N -0.340 113.731 114.554 -0.805 0.000 2.937 137 T HA 0.040 4.391 4.350 0.003 0.000 0.316 137 T C 1.675 176.153 174.700 -0.369 0.000 1.079 137 T CA 0.328 62.061 62.100 -0.612 0.000 1.131 137 T CB 0.479 68.865 68.868 -0.803 0.000 1.000 137 T HN 0.596 nan 8.240 nan 0.000 0.549 138 K N 2.717 122.824 120.400 -0.488 0.000 2.404 138 K HA 0.062 4.384 4.320 0.003 0.000 0.194 138 K C 0.340 176.596 176.600 -0.573 0.000 1.023 138 K CA 0.420 56.385 56.287 -0.536 0.000 1.094 138 K CB 0.050 32.205 32.500 -0.575 0.000 0.841 138 K HN 0.741 nan 8.250 nan 0.000 0.523 139 Y N 0.998 121.328 120.300 0.050 0.000 2.524 139 Y HA 0.229 4.781 4.550 0.004 0.000 0.266 139 Y C 0.295 176.374 175.900 0.298 0.000 1.180 139 Y CA -0.494 57.719 58.100 0.189 0.000 1.244 139 Y CB 1.054 39.651 38.460 0.229 0.000 1.125 139 Y HN 0.032 nan 8.280 nan 0.000 0.524 140 T N -1.063 113.621 114.554 0.216 0.000 2.907 140 T HA 0.100 4.452 4.350 0.003 0.000 0.344 140 T C -0.885 173.849 174.700 0.057 0.000 1.675 140 T CA -0.616 61.594 62.100 0.184 0.000 1.076 140 T CB 1.021 70.079 68.868 0.317 0.000 1.483 140 T HN -0.026 nan 8.240 nan 0.000 0.487 141 D N 1.504 121.950 120.400 0.078 0.000 2.339 141 D HA 0.183 4.824 4.640 0.003 0.000 0.217 141 D C -0.024 176.364 176.300 0.146 0.000 1.050 141 D CA 0.188 54.225 54.000 0.063 0.000 0.856 141 D CB 0.107 40.945 40.800 0.063 0.000 0.922 141 D HN 0.331 nan 8.370 nan 0.000 0.518 142 F N 2.826 122.758 119.950 -0.030 0.000 2.509 142 F HA 0.229 4.756 4.527 0.000 0.000 0.344 142 F C -0.201 175.409 175.800 -0.318 0.000 1.197 142 F CA -0.971 57.046 58.000 0.029 0.000 1.294 142 F CB -0.669 38.407 39.000 0.127 0.000 1.643 142 F HN -0.167 nan 8.300 nan 0.000 0.596 143 N N -1.427 116.957 118.700 -0.526 0.000 2.610 143 N HA 0.228 4.969 4.740 0.003 0.000 0.264 143 N C 0.161 175.294 175.510 -0.629 0.000 1.348 143 N CA -0.341 52.150 53.050 -0.932 0.000 0.819 143 N CB 0.948 39.105 38.487 -0.550 0.000 1.521 143 N HN -0.074 nan 8.380 nan 0.000 0.497 144 S N -1.023 114.357 115.700 -0.532 0.000 2.595 144 S HA -0.051 4.421 4.470 0.003 0.000 0.235 144 S C 1.000 175.585 174.600 -0.027 0.000 0.974 144 S CA 0.555 58.720 58.200 -0.058 0.000 0.942 144 S CB -0.532 62.670 63.200 0.003 0.000 0.766 144 S HN 0.383 nan 8.310 nan 0.000 0.536 145 V N 1.091 120.966 119.914 -0.065 0.000 2.492 145 V HA 0.086 4.208 4.120 0.003 0.000 0.241 145 V C 2.363 178.453 176.094 -0.007 0.000 1.041 145 V CA 1.022 63.310 62.300 -0.020 0.000 1.057 145 V CB -0.260 31.550 31.823 -0.020 0.000 0.711 145 V HN 0.294 nan 8.190 nan 0.000 0.468 146 K N 0.500 120.891 120.400 -0.015 0.000 2.217 146 K HA 0.084 4.405 4.320 0.003 0.000 0.202 146 K C 1.148 177.776 176.600 0.047 0.000 1.051 146 K CA 0.833 57.129 56.287 0.014 0.000 0.952 146 K CB -0.116 32.396 32.500 0.019 0.000 0.736 146 K HN 0.446 nan 8.250 nan 0.000 0.453 147 R N -1.662 118.885 120.500 0.079 0.000 3.151 147 R HA 0.416 4.758 4.340 0.003 0.000 0.231 147 R C 1.129 177.484 176.300 0.092 0.000 1.511 147 R CA -0.389 55.779 56.100 0.112 0.000 1.047 147 R CB -0.266 30.156 30.300 0.203 0.000 1.565 147 R HN 0.069 nan 8.270 nan 0.000 0.513 148 G N 1.515 110.354 108.800 0.066 0.000 2.689 148 G HA2 -0.343 3.619 3.960 0.003 0.000 0.371 148 G HA3 -0.343 3.619 3.960 0.003 0.000 0.371 148 G C -1.343 173.497 174.900 -0.100 0.000 1.062 148 G CA 1.237 46.326 45.100 -0.020 0.000 0.873 148 G HN 0.483 nan 8.290 nan 0.000 0.697 149 P HA 0.071 nan 4.420 nan 0.000 0.218 149 P C 0.557 177.814 177.300 -0.071 0.000 1.149 149 P CA 1.551 64.530 63.100 -0.201 0.000 0.817 149 P CB 0.050 31.557 31.700 -0.322 0.000 0.785 150 K N -0.967 119.414 120.400 -0.031 0.000 3.162 150 K HA -0.190 4.131 4.320 0.003 0.000 0.268 150 K C 0.099 176.707 176.600 0.013 0.000 1.062 150 K CA 0.656 56.943 56.287 -0.000 0.000 0.769 150 K CB -1.645 30.857 32.500 0.002 0.000 1.274 150 K HN 0.396 nan 8.250 nan 0.000 0.478 151 R N 0.446 120.955 120.500 0.016 0.000 2.692 151 R HA 0.189 4.531 4.340 0.003 0.000 0.269 151 R C -1.769 174.578 176.300 0.078 0.000 1.030 151 R CA -0.716 55.420 56.100 0.060 0.000 0.882 151 R CB 1.330 31.681 30.300 0.085 0.000 1.250 151 R HN 0.045 nan 8.270 nan 0.000 0.465 152 D N 3.617 124.099 120.400 0.137 0.000 2.479 152 D HA 0.178 4.820 4.640 0.003 0.000 0.218 152 D C 1.001 177.428 176.300 0.212 0.000 1.131 152 D CA -0.310 53.801 54.000 0.184 0.000 0.916 152 D CB 0.653 41.595 40.800 0.237 0.000 1.022 152 D HN 0.538 nan 8.370 nan 0.000 0.515 153 L N 2.544 123.862 121.223 0.158 0.000 2.017 153 L HA -0.150 4.191 4.340 0.003 0.000 0.208 153 L C 2.299 179.336 176.870 0.279 0.000 1.073 153 L CA 0.615 55.550 54.840 0.159 0.000 0.745 153 L CB -0.564 41.438 42.059 -0.096 0.000 0.894 153 L HN 0.287 nan 8.230 nan 0.000 0.432 154 V N 0.724 120.761 119.914 0.205 0.000 2.233 154 V HA -0.230 3.892 4.120 0.003 0.000 0.247 154 V C 2.739 178.721 176.094 -0.185 0.000 1.050 154 V CA 2.177 64.531 62.300 0.089 0.000 1.010 154 V CB -1.538 30.256 31.823 -0.048 0.000 0.637 154 V HN 0.555 nan 8.190 nan 0.000 0.444 155 G N -0.062 108.603 108.800 -0.225 0.000 2.553 155 G HA2 -0.324 3.637 3.960 0.003 0.000 0.218 155 G HA3 -0.324 3.637 3.960 0.003 0.000 0.218 155 G C 1.245 176.128 174.900 -0.029 0.000 1.195 155 G CA 1.346 46.394 45.100 -0.087 0.000 0.779 155 G HN 0.519 nan 8.290 nan 0.000 0.577 156 D N -0.066 120.389 120.400 0.092 0.000 2.144 156 D HA -0.078 4.564 4.640 0.003 0.000 0.199 156 D C 2.347 178.628 176.300 -0.032 0.000 0.984 156 D CA 0.598 54.631 54.000 0.055 0.000 0.834 156 D CB -0.308 40.577 40.800 0.142 0.000 0.955 156 D HN 0.272 nan 8.370 nan 0.000 0.465 157 L N 0.361 121.646 121.223 0.103 0.000 2.217 157 L HA 0.094 4.435 4.340 0.003 0.000 0.211 157 L C 1.994 178.749 176.870 -0.191 0.000 1.107 157 L CA 1.039 55.924 54.840 0.074 0.000 0.783 157 L CB -0.389 41.933 42.059 0.439 0.000 0.919 157 L HN -0.061 nan 8.230 nan 0.000 0.442 158 A N -0.280 122.209 122.820 -0.552 0.000 1.930 158 A HA -0.177 4.144 4.320 0.003 0.000 0.217 158 A C 2.242 179.533 177.584 -0.488 0.000 1.175 158 A CA 1.684 53.020 52.037 -1.170 0.000 0.627 158 A CB -0.405 17.841 19.000 -1.257 0.000 0.815 158 A HN 0.488 nan 8.150 nan 0.000 0.443 159 K N -0.140 120.104 120.400 -0.261 0.000 2.057 159 K HA -0.002 4.320 4.320 0.003 0.000 0.206 159 K C 2.291 178.820 176.600 -0.119 0.000 1.050 159 K CA 1.123 57.325 56.287 -0.142 0.000 0.935 159 K CB -0.379 32.066 32.500 -0.091 0.000 0.715 159 K HN 0.409 nan 8.250 nan 0.000 0.439 160 A N 1.571 124.314 122.820 -0.129 0.000 1.898 160 A HA -0.087 4.235 4.320 0.003 0.000 0.216 160 A C 2.497 180.065 177.584 -0.027 0.000 1.181 160 A CA 1.181 53.161 52.037 -0.096 0.000 0.620 160 A CB -0.690 18.225 19.000 -0.142 0.000 0.819 160 A HN 0.050 nan 8.150 nan 0.000 0.442 161 V N -0.019 119.903 119.914 0.013 0.000 2.295 161 V HA -0.283 3.839 4.120 0.003 0.000 0.246 161 V C 2.680 178.810 176.094 0.060 0.000 1.049 161 V CA 2.393 64.762 62.300 0.115 0.000 1.024 161 V CB -0.771 31.198 31.823 0.245 0.000 0.648 161 V HN 0.535 nan 8.190 nan 0.000 0.447 162 R N -0.540 119.959 120.500 -0.001 0.000 2.092 162 R HA -0.118 4.224 4.340 0.003 0.000 0.231 162 R C 2.362 178.654 176.300 -0.014 0.000 1.119 162 R CA 1.093 57.189 56.100 -0.007 0.000 0.970 162 R CB -0.250 30.029 30.300 -0.035 0.000 0.864 162 R HN 0.446 nan 8.270 nan 0.000 0.440 163 E N 0.595 120.778 120.200 -0.027 0.000 2.077 163 E HA -0.135 4.216 4.350 0.003 0.000 0.193 163 E C 1.759 178.350 176.600 -0.015 0.000 0.989 163 E CA 1.441 57.824 56.400 -0.028 0.000 0.800 163 E CB -0.191 29.483 29.700 -0.044 0.000 0.746 163 E HN 0.331 nan 8.360 nan 0.000 0.452 164 A N -0.298 122.521 122.820 -0.001 0.000 2.239 164 A HA 0.185 4.507 4.320 0.003 0.000 0.209 164 A C 1.686 179.282 177.584 0.019 0.000 1.171 164 A CA 1.277 53.322 52.037 0.013 0.000 0.768 164 A CB -0.376 18.646 19.000 0.037 0.000 0.790 164 A HN 0.303 nan 8.150 nan 0.000 0.478 165 G N -1.719 107.089 108.800 0.013 0.000 2.159 165 G HA2 -0.217 3.745 3.960 0.003 0.000 0.256 165 G HA3 -0.217 3.745 3.960 0.003 0.000 0.256 165 G C 0.093 175.003 174.900 0.016 0.000 0.977 165 G CA 0.378 45.483 45.100 0.008 0.000 0.652 165 G HN 0.462 nan 8.290 nan 0.000 0.531 166 L N 0.372 121.623 121.223 0.046 0.000 2.399 166 L HA 0.624 4.965 4.340 0.003 0.000 0.265 166 L C 1.124 178.032 176.870 0.064 0.000 1.089 166 L CA -1.308 53.572 54.840 0.067 0.000 0.802 166 L CB 0.605 42.733 42.059 0.116 0.000 1.180 166 L HN -0.034 nan 8.230 nan 0.000 0.454 167 R N 1.054 121.571 120.500 0.028 0.000 2.594 167 R HA 0.286 4.628 4.340 0.003 0.000 0.272 167 R C -0.965 175.454 176.300 0.198 0.000 1.074 167 R CA -0.128 55.936 56.100 -0.060 0.000 1.105 167 R CB 0.645 30.678 30.300 -0.444 0.000 1.008 167 R HN 0.355 nan 8.270 nan 0.000 0.472 168 F N 0.426 120.410 119.950 0.055 0.000 2.518 168 F HA 0.558 5.086 4.527 0.002 0.000 0.323 168 F C -0.076 175.853 175.800 0.214 0.000 1.129 168 F CA -0.439 57.649 58.000 0.147 0.000 0.920 168 F CB 1.737 40.804 39.000 0.113 0.000 1.160 168 F HN 0.560 nan 8.300 nan 0.000 0.440 169 G N 3.227 111.860 108.800 -0.277 0.000 2.932 169 G HA2 0.660 4.621 3.960 0.003 0.000 0.283 169 G HA3 0.660 4.621 3.960 0.003 0.000 0.283 169 G C -1.712 172.949 174.900 -0.398 0.000 1.336 169 G CA -0.700 44.355 45.100 -0.076 0.000 1.056 169 G HN 1.017 nan 8.290 nan 0.000 0.522 170 V N -2.305 117.581 119.914 -0.047 0.000 2.638 170 V HA 0.664 4.786 4.120 0.003 0.000 0.306 170 V C -1.130 175.113 176.094 0.247 0.000 1.052 170 V CA -1.279 61.020 62.300 -0.001 0.000 0.885 170 V CB 1.146 32.976 31.823 0.012 0.000 0.999 170 V HN 0.797 nan 8.190 nan 0.000 0.424 171 Y N 4.790 125.196 120.300 0.177 0.000 2.308 171 Y HA 0.728 5.280 4.550 0.002 0.000 0.329 171 Y C -1.208 174.886 175.900 0.323 0.000 1.111 171 Y CA -0.650 57.630 58.100 0.301 0.000 1.179 171 Y CB 1.618 40.203 38.460 0.209 0.000 1.201 171 Y HN 0.847 nan 8.280 nan 0.000 0.483 172 Y N 4.297 124.336 120.300 -0.435 0.000 2.396 172 Y HA 0.296 4.847 4.550 0.001 0.000 0.332 172 Y C -0.838 174.834 175.900 -0.381 0.000 1.034 172 Y CA -0.934 57.048 58.100 -0.198 0.000 1.057 172 Y CB 1.768 40.237 38.460 0.016 0.000 1.220 172 Y HN 0.604 nan 8.280 nan 0.000 0.440 173 S N 4.086 119.398 115.700 -0.647 0.000 2.700 173 S HA 0.244 4.716 4.470 0.003 0.000 0.321 173 S C 1.062 175.376 174.600 -0.476 0.000 1.161 173 S CA 0.538 58.470 58.200 -0.447 0.000 1.078 173 S CB -0.493 62.554 63.200 -0.254 0.000 1.302 173 S HN 1.042 nan 8.310 nan 0.000 0.540 174 G N 3.442 112.125 108.800 -0.194 0.000 2.453 174 G HA2 0.059 4.021 3.960 0.003 0.000 0.215 174 G HA3 0.059 4.021 3.960 0.003 0.000 0.215 174 G C 1.268 176.065 174.900 -0.173 0.000 1.147 174 G CA 0.450 45.475 45.100 -0.125 0.000 0.802 174 G HN 0.726 nan 8.290 nan 0.000 0.535 175 G N 0.064 108.775 108.800 -0.148 0.000 2.408 175 G HA2 0.205 4.167 3.960 0.003 0.000 0.215 175 G HA3 0.205 4.167 3.960 0.003 0.000 0.215 175 G C 0.598 175.360 174.900 -0.230 0.000 1.156 175 G CA 0.118 45.129 45.100 -0.149 0.000 0.793 175 G HN 0.349 nan 8.290 nan 0.000 0.535 176 L N 0.315 121.335 121.223 -0.338 0.000 2.346 176 L HA 0.544 4.885 4.340 0.003 0.000 0.274 176 L C -1.429 175.148 176.870 -0.489 0.000 1.007 176 L CA -0.842 53.709 54.840 -0.482 0.000 0.818 176 L CB 2.453 44.032 42.059 -0.800 0.000 1.284 176 L HN -0.071 nan 8.230 nan 0.000 0.424 177 D N 1.554 121.665 120.400 -0.482 0.000 2.365 177 D HA 0.120 4.762 4.640 0.003 0.000 0.235 177 D C -0.016 176.261 176.300 -0.038 0.000 1.368 177 D CA -0.376 53.470 54.000 -0.256 0.000 1.001 177 D CB 1.015 41.767 40.800 -0.079 0.000 1.364 177 D HN 0.366 nan 8.370 nan 0.000 0.577 178 W N 2.826 124.139 121.300 0.022 0.000 2.721 178 W HA 0.046 4.706 4.660 0.001 0.000 0.245 178 W C 1.629 178.151 176.519 0.005 0.000 1.276 178 W CA -0.123 57.208 57.345 -0.024 0.000 1.342 178 W CB -0.310 29.107 29.460 -0.072 0.000 1.135 178 W HN 0.353 nan 8.180 nan 0.000 0.654 179 R N -0.323 120.326 120.500 0.247 0.000 2.280 179 R HA -0.049 4.293 4.340 0.003 0.000 0.207 179 R C 0.616 176.771 176.300 -0.242 0.000 1.043 179 R CA 0.703 56.794 56.100 -0.014 0.000 1.006 179 R CB -0.739 29.520 30.300 -0.068 0.000 0.885 179 R HN 0.194 nan 8.270 nan 0.000 0.467 180 F N -0.083 119.814 119.950 -0.089 0.000 2.654 180 F HA 0.159 4.690 4.527 0.006 0.000 0.303 180 F C 0.824 176.564 175.800 -0.100 0.000 1.099 180 F CA -0.305 57.614 58.000 -0.135 0.000 1.270 180 F CB 0.429 39.268 39.000 -0.268 0.000 1.024 180 F HN -0.191 nan 8.300 nan 0.000 0.548 181 T N -4.475 110.128 114.554 0.083 0.000 2.812 181 T HA 0.527 4.879 4.350 0.003 0.000 0.294 181 T C 0.551 175.238 174.700 -0.022 0.000 1.159 181 T CA 0.122 62.237 62.100 0.024 0.000 1.008 181 T CB 2.149 71.031 68.868 0.023 0.000 1.289 181 T HN -0.026 nan 8.240 nan 0.000 0.514 182 T N -2.985 111.536 114.554 -0.055 0.000 3.115 182 T HA 0.308 4.659 4.350 0.003 0.000 0.256 182 T C 0.377 175.006 174.700 -0.119 0.000 0.970 182 T CA 0.007 62.061 62.100 -0.078 0.000 1.010 182 T CB -0.217 68.617 68.868 -0.056 0.000 1.151 182 T HN 0.602 nan 8.240 nan 0.000 0.479 183 E N 4.519 124.653 120.200 -0.110 0.000 2.360 183 E HA 0.376 4.728 4.350 0.003 0.000 0.269 183 E C -2.266 174.195 176.600 -0.233 0.000 1.022 183 E CA -2.049 54.270 56.400 -0.134 0.000 0.887 183 E CB 0.761 30.415 29.700 -0.076 0.000 0.990 183 E HN 0.336 nan 8.360 nan 0.000 0.426 184 P HA 0.189 nan 4.420 nan 0.000 0.279 184 P C -0.538 176.528 177.300 -0.390 0.000 1.276 184 P CA -0.454 62.410 63.100 -0.394 0.000 0.801 184 P CB 0.779 32.266 31.700 -0.356 0.000 1.127 185 I N 1.957 122.260 120.570 -0.444 0.000 2.342 185 I HA 0.241 4.413 4.170 0.003 0.000 0.291 185 I C 1.705 177.417 176.117 -0.675 0.000 1.010 185 I CA -0.141 60.840 61.300 -0.531 0.000 1.308 185 I CB 0.839 38.493 38.000 -0.576 0.000 1.400 185 I HN 0.446 nan 8.210 nan 0.000 0.488 186 R N 4.232 124.334 120.500 -0.663 0.000 2.342 186 R HA 0.220 4.562 4.340 0.003 0.000 0.204 186 R C -0.679 175.089 176.300 -0.887 0.000 0.882 186 R CA 0.282 55.860 56.100 -0.870 0.000 1.041 186 R CB 0.727 30.564 30.300 -0.772 0.000 1.188 186 R HN 0.481 nan 8.270 nan 0.000 0.598 187 Y N -1.273 118.945 120.300 -0.138 0.000 2.588 187 Y HA 0.289 4.841 4.550 0.003 0.000 0.343 187 Y C -2.026 173.857 175.900 -0.028 0.000 1.065 187 Y CA -2.683 55.488 58.100 0.118 0.000 1.038 187 Y CB 1.419 39.970 38.460 0.152 0.000 1.297 187 Y HN -0.251 nan 8.280 nan 0.000 0.467 188 P HA -0.206 nan 4.420 nan 0.000 0.216 188 P C 0.823 178.167 177.300 0.074 0.000 1.157 188 P CA 2.066 65.288 63.100 0.202 0.000 0.880 188 P CB 0.374 32.191 31.700 0.195 0.000 0.791 189 E N -0.550 119.719 120.200 0.114 0.000 2.147 189 E HA -0.221 4.131 4.350 0.003 0.000 0.199 189 E C 1.674 178.292 176.600 0.029 0.000 1.005 189 E CA 1.469 57.922 56.400 0.088 0.000 0.810 189 E CB -1.156 28.615 29.700 0.119 0.000 0.736 189 E HN 0.331 nan 8.360 nan 0.000 0.460 190 D N -0.143 120.225 120.400 -0.053 0.000 2.182 190 D HA -0.143 4.499 4.640 0.003 0.000 0.201 190 D C 1.763 177.768 176.300 -0.492 0.000 0.986 190 D CA 0.666 54.455 54.000 -0.352 0.000 0.847 190 D CB -0.220 40.387 40.800 -0.321 0.000 0.942 190 D HN 0.200 nan 8.370 nan 0.000 0.467 191 L N 0.896 121.962 121.223 -0.261 0.000 2.349 191 L HA -0.162 4.180 4.340 0.003 0.000 0.220 191 L C 2.315 179.095 176.870 -0.150 0.000 1.130 191 L CA 1.004 55.733 54.840 -0.185 0.000 0.791 191 L CB -0.379 41.636 42.059 -0.075 0.000 0.918 191 L HN 0.069 nan 8.230 nan 0.000 0.444 192 S N -0.599 115.034 115.700 -0.112 0.000 2.428 192 S HA -0.180 4.291 4.470 0.003 0.000 0.230 192 S C 1.557 176.180 174.600 0.038 0.000 1.014 192 S CA 1.043 59.243 58.200 -0.001 0.000 0.957 192 S CB -0.343 62.908 63.200 0.086 0.000 0.784 192 S HN 0.673 nan 8.310 nan 0.000 0.499 193 Y N -0.543 119.742 120.300 -0.025 0.000 2.499 193 Y HA 0.566 5.117 4.550 0.003 0.000 0.253 193 Y C 0.350 176.226 175.900 -0.041 0.000 1.105 193 Y CA -1.192 56.890 58.100 -0.031 0.000 1.240 193 Y CB 0.205 38.651 38.460 -0.023 0.000 1.289 193 Y HN 0.095 nan 8.280 nan 0.000 0.534 194 I N 4.416 124.677 120.570 -0.515 0.000 2.257 194 I HA 0.348 4.520 4.170 0.003 0.000 0.290 194 I C -0.385 175.631 176.117 -0.168 0.000 1.137 194 I CA -0.103 61.017 61.300 -0.300 0.000 1.255 194 I CB -0.211 37.554 38.000 -0.391 0.000 1.485 194 I HN 0.159 nan 8.210 nan 0.000 0.534 195 R N 4.374 124.803 120.500 -0.119 0.000 2.855 195 R HA 0.436 4.778 4.340 0.003 0.000 0.266 195 R C -2.010 174.180 176.300 -0.183 0.000 1.034 195 R CA -1.748 54.261 56.100 -0.152 0.000 0.944 195 R CB 0.789 31.009 30.300 -0.133 0.000 1.219 195 R HN -0.034 nan 8.270 nan 0.000 0.474 196 P HA -0.042 nan 4.420 nan 0.000 0.216 196 P C -0.136 177.071 177.300 -0.154 0.000 1.153 196 P CA 1.031 63.907 63.100 -0.375 0.000 0.848 196 P CB 0.335 31.349 31.700 -1.144 0.000 0.787 197 N N -3.553 115.066 118.700 -0.134 0.000 2.884 197 N HA -0.125 4.616 4.740 0.003 0.000 0.210 197 N C 0.297 175.740 175.510 -0.111 0.000 0.941 197 N CA 1.963 54.960 53.050 -0.089 0.000 1.131 197 N CB -2.281 36.175 38.487 -0.052 0.000 0.965 197 N HN 0.359 nan 8.380 nan 0.000 0.591 198 T N -2.423 112.103 114.554 -0.047 0.000 2.849 198 T HA 0.418 4.770 4.350 0.003 0.000 0.284 198 T C 1.318 175.974 174.700 -0.073 0.000 1.004 198 T CA -0.253 61.827 62.100 -0.034 0.000 1.021 198 T CB 0.681 69.613 68.868 0.107 0.000 1.013 198 T HN 0.134 nan 8.240 nan 0.000 0.527 199 Y N -0.057 120.283 120.300 0.068 0.000 2.163 199 Y HA -0.022 4.529 4.550 0.002 0.000 0.288 199 Y C 2.874 178.807 175.900 0.055 0.000 1.136 199 Y CA 1.573 59.700 58.100 0.046 0.000 1.147 199 Y CB -0.339 38.140 38.460 0.032 0.000 0.987 199 Y HN 0.819 nan 8.280 nan 0.000 0.509 200 E N -0.367 119.980 120.200 0.244 0.000 2.095 200 E HA -0.366 3.985 4.350 0.003 0.000 0.212 200 E C 2.020 178.729 176.600 0.182 0.000 1.044 200 E CA 2.187 58.713 56.400 0.211 0.000 0.857 200 E CB -0.524 29.319 29.700 0.238 0.000 0.764 200 E HN 0.564 nan 8.360 nan 0.000 0.462 201 Y N 0.276 120.576 120.300 -0.000 0.000 2.293 201 Y HA -0.141 4.410 4.550 0.001 0.000 0.291 201 Y C 1.969 177.806 175.900 -0.105 0.000 1.137 201 Y CA 1.361 59.349 58.100 -0.187 0.000 1.202 201 Y CB -0.374 37.766 38.460 -0.535 0.000 0.990 201 Y HN 0.099 nan 8.280 nan 0.000 0.537 202 A N -0.194 122.532 122.820 -0.158 0.000 1.972 202 A HA -0.166 4.156 4.320 0.003 0.000 0.219 202 A C 1.886 179.419 177.584 -0.084 0.000 1.169 202 A CA 1.918 53.840 52.037 -0.191 0.000 0.635 202 A CB -0.642 18.337 19.000 -0.036 0.000 0.810 202 A HN 0.484 nan 8.150 nan 0.000 0.446 203 D N -1.798 118.599 120.400 -0.005 0.000 2.123 203 D HA -0.109 4.533 4.640 0.003 0.000 0.200 203 D C 1.650 177.968 176.300 0.030 0.000 0.976 203 D CA 1.278 55.307 54.000 0.049 0.000 0.831 203 D CB -0.441 40.401 40.800 0.069 0.000 0.974 203 D HN 0.557 nan 8.370 nan 0.000 0.469 204 Y N 1.901 122.105 120.300 -0.160 0.000 2.070 204 Y HA -0.262 4.288 4.550 0.001 0.000 0.280 204 Y C 2.273 178.054 175.900 -0.199 0.000 1.148 204 Y CA 2.032 60.033 58.100 -0.165 0.000 1.125 204 Y CB -0.627 37.783 38.460 -0.083 0.000 0.975 204 Y HN -0.046 nan 8.280 nan 0.000 0.492 205 A N -0.390 122.184 122.820 -0.410 0.000 1.892 205 A HA -0.297 4.024 4.320 0.003 0.000 0.218 205 A C 2.209 179.812 177.584 0.031 0.000 1.188 205 A CA 1.979 53.823 52.037 -0.321 0.000 0.631 205 A CB -1.764 16.759 19.000 -0.794 0.000 0.822 205 A HN 0.746 nan 8.150 nan 0.000 0.447 206 Y N 0.897 121.239 120.300 0.069 0.000 2.097 206 Y HA -0.247 4.304 4.550 0.001 0.000 0.282 206 Y C 2.237 178.075 175.900 -0.105 0.000 1.152 206 Y CA 2.461 60.624 58.100 0.106 0.000 1.136 206 Y CB -0.350 38.136 38.460 0.043 0.000 0.975 206 Y HN 0.313 nan 8.280 nan 0.000 0.498 207 K N -0.194 120.077 120.400 -0.215 0.000 2.097 207 K HA -0.187 4.135 4.320 0.003 0.000 0.206 207 K C 2.187 178.543 176.600 -0.407 0.000 1.049 207 K CA 1.709 57.716 56.287 -0.468 0.000 0.933 207 K CB -0.213 31.806 32.500 -0.801 0.000 0.717 207 K HN 0.491 nan 8.250 nan 0.000 0.442 208 Q N 0.254 119.840 119.800 -0.357 0.000 2.083 208 Q HA -0.091 4.251 4.340 0.003 0.000 0.198 208 Q C 2.189 178.102 176.000 -0.145 0.000 0.969 208 Q CA 1.171 56.915 55.803 -0.099 0.000 0.838 208 Q CB 0.102 28.790 28.738 -0.083 0.000 0.900 208 Q HN 0.127 nan 8.270 nan 0.000 0.436 209 V N 0.754 120.456 119.914 -0.352 0.000 2.427 209 V HA -0.247 3.874 4.120 0.003 0.000 0.248 209 V C 2.292 178.244 176.094 -0.236 0.000 1.051 209 V CA 1.144 63.251 62.300 -0.322 0.000 1.048 209 V CB -0.402 31.288 31.823 -0.222 0.000 0.666 209 V HN 0.403 nan 8.190 nan 0.000 0.456 210 M N -0.239 119.162 119.600 -0.331 0.000 2.082 210 M HA -0.231 4.251 4.480 0.003 0.000 0.258 210 M C 2.193 178.438 176.300 -0.090 0.000 1.069 210 M CA 1.852 56.963 55.300 -0.314 0.000 1.102 210 M CB -1.114 31.139 32.600 -0.579 0.000 1.336 210 M HN 0.494 nan 8.290 nan 0.000 0.404 211 E N 0.188 120.383 120.200 -0.009 0.000 2.051 211 E HA -0.176 4.176 4.350 0.003 0.000 0.192 211 E C 2.168 178.789 176.600 0.036 0.000 0.991 211 E CA 0.993 57.469 56.400 0.127 0.000 0.799 211 E CB -0.031 29.902 29.700 0.387 0.000 0.748 211 E HN 0.446 nan 8.360 nan 0.000 0.449 212 L N 0.328 121.523 121.223 -0.046 0.000 2.043 212 L HA -0.230 4.112 4.340 0.003 0.000 0.212 212 L C 2.556 179.435 176.870 0.015 0.000 1.075 212 L CA 0.935 55.714 54.840 -0.101 0.000 0.752 212 L CB -0.453 41.471 42.059 -0.224 0.000 0.891 212 L HN 0.116 nan 8.230 nan 0.000 0.432 213 V N -0.342 119.576 119.914 0.007 0.000 2.295 213 V HA -0.294 3.828 4.120 0.003 0.000 0.246 213 V C 2.168 178.322 176.094 0.100 0.000 1.049 213 V CA 1.955 64.311 62.300 0.093 0.000 1.024 213 V CB -0.529 31.372 31.823 0.130 0.000 0.648 213 V HN 0.450 nan 8.190 nan 0.000 0.447 214 D N 0.195 120.643 120.400 0.079 0.000 2.084 214 D HA -0.122 4.520 4.640 0.003 0.000 0.194 214 D C 2.153 178.410 176.300 -0.071 0.000 0.990 214 D CA 1.333 55.364 54.000 0.051 0.000 0.826 214 D CB -0.250 40.594 40.800 0.073 0.000 0.971 214 D HN 0.343 nan 8.370 nan 0.000 0.453 215 L N -0.925 120.163 121.223 -0.225 0.000 2.141 215 L HA -0.146 4.196 4.340 0.003 0.000 0.209 215 L C 1.357 177.801 176.870 -0.711 0.000 1.094 215 L CA 1.146 55.647 54.840 -0.565 0.000 0.763 215 L CB -0.198 41.273 42.059 -0.980 0.000 0.908 215 L HN 0.126 nan 8.230 nan 0.000 0.437 216 Y N -2.783 117.557 120.300 0.067 0.000 2.666 216 Y HA 0.294 4.845 4.550 0.002 0.000 0.260 216 Y C 0.279 176.259 175.900 0.133 0.000 1.089 216 Y CA -1.204 56.950 58.100 0.090 0.000 1.246 216 Y CB 0.437 38.981 38.460 0.141 0.000 1.353 216 Y HN -0.207 nan 8.280 nan 0.000 0.558 217 L N 2.848 124.199 121.223 0.214 0.000 3.963 217 L HA -0.202 4.140 4.340 0.003 0.000 0.522 217 L C -2.792 174.290 176.870 0.354 0.000 1.097 217 L CA -0.512 54.478 54.840 0.250 0.000 0.727 217 L CB -0.853 41.269 42.059 0.106 0.000 1.193 217 L HN -0.022 nan 8.230 nan 0.000 0.757 218 P HA 0.130 nan 4.420 nan 0.000 0.272 218 P C 0.408 178.054 177.300 0.576 0.000 1.230 218 P CA -0.223 63.147 63.100 0.450 0.000 0.788 218 P CB 0.523 32.408 31.700 0.309 0.000 0.949 219 D N -0.437 120.253 120.400 0.483 0.000 2.317 219 D HA 0.028 4.670 4.640 0.003 0.000 0.211 219 D C 0.115 176.803 176.300 0.646 0.000 0.966 219 D CA 1.203 55.530 54.000 0.545 0.000 0.876 219 D CB 0.346 41.274 40.800 0.213 0.000 0.927 219 D HN 0.081 nan 8.370 nan 0.000 0.519 220 V N 1.321 121.551 119.914 0.526 0.000 2.851 220 V HA 0.266 4.387 4.120 0.003 0.000 0.307 220 V C -0.462 175.847 176.094 0.358 0.000 1.129 220 V CA -0.726 61.877 62.300 0.506 0.000 0.932 220 V CB 2.921 35.089 31.823 0.574 0.000 1.024 220 V HN -0.099 nan 8.190 nan 0.000 0.426 221 L N 3.431 124.824 121.223 0.284 0.000 2.283 221 L HA 0.412 4.754 4.340 0.003 0.000 0.281 221 L C -1.122 175.985 176.870 0.396 0.000 1.033 221 L CA -0.042 54.942 54.840 0.241 0.000 0.848 221 L CB 1.097 43.204 42.059 0.080 0.000 1.226 221 L HN 0.773 nan 8.230 nan 0.000 0.429 222 W N 5.113 126.511 121.300 0.163 0.000 2.309 222 W HA 0.273 4.934 4.660 0.002 0.000 0.332 222 W C 0.420 176.830 176.519 -0.182 0.000 0.962 222 W CA -0.400 57.002 57.345 0.094 0.000 1.497 222 W CB 0.915 30.538 29.460 0.271 0.000 1.308 222 W HN 0.443 nan 8.180 nan 0.000 0.384 223 N N 2.881 121.294 118.700 -0.480 0.000 2.467 223 N HA 0.133 4.875 4.740 0.003 0.000 0.262 223 N C -0.988 174.259 175.510 -0.439 0.000 1.234 223 N CA 0.435 53.089 53.050 -0.661 0.000 0.952 223 N CB 0.911 38.460 38.487 -1.564 0.000 1.158 223 N HN 0.313 nan 8.380 nan 0.000 0.463 224 D N 1.221 121.449 120.400 -0.288 0.000 2.601 224 D HA 0.349 4.990 4.640 0.003 0.000 0.230 224 D C -0.099 176.160 176.300 -0.068 0.000 1.106 224 D CA -0.191 53.776 54.000 -0.056 0.000 0.873 224 D CB 0.816 41.738 40.800 0.202 0.000 1.515 224 D HN 0.520 nan 8.370 nan 0.000 0.468 225 M N 0.926 120.522 119.600 -0.006 0.000 2.818 225 M HA -0.145 4.336 4.480 0.003 0.000 0.194 225 M C 0.525 176.801 176.300 -0.041 0.000 0.586 225 M CA 1.298 56.584 55.300 -0.025 0.000 0.664 225 M CB -2.362 30.186 32.600 -0.087 0.000 2.418 225 M HN 0.886 nan 8.290 nan 0.000 0.517 226 G N -0.558 108.221 108.800 -0.035 0.000 2.707 226 G HA2 -0.157 3.804 3.960 0.003 0.000 0.686 226 G HA3 -0.157 3.804 3.960 0.003 0.000 0.686 226 G C -0.968 174.020 174.900 0.146 0.000 1.315 226 G CA -0.190 44.940 45.100 0.050 0.000 0.832 226 G HN 0.603 nan 8.290 nan 0.000 0.573 227 W N 2.229 123.570 121.300 0.069 0.000 2.632 227 W HA 0.558 5.220 4.660 0.003 0.000 0.328 227 W C -1.933 174.650 176.519 0.106 0.000 1.044 227 W CA -1.966 55.459 57.345 0.134 0.000 1.225 227 W CB 2.048 31.665 29.460 0.262 0.000 1.396 227 W HN 0.607 nan 8.180 nan 0.000 0.499 228 P HA -0.168 nan 4.420 nan 0.000 0.257 228 P C 0.523 177.844 177.300 0.036 0.000 1.162 228 P CA 0.892 63.898 63.100 -0.158 0.000 0.762 228 P CB 0.778 32.325 31.700 -0.255 0.000 0.753 229 E N 4.018 124.245 120.200 0.044 0.000 2.108 229 E HA -0.241 4.111 4.350 0.003 0.000 0.203 229 E C 1.428 178.076 176.600 0.081 0.000 1.022 229 E CA 1.888 58.334 56.400 0.077 0.000 0.823 229 E CB -0.318 29.402 29.700 0.034 0.000 0.744 229 E HN 0.429 nan 8.360 nan 0.000 0.456 230 K N -1.632 118.771 120.400 0.006 0.000 2.515 230 K HA 0.007 4.328 4.320 0.003 0.000 0.196 230 K C 1.470 178.129 176.600 0.098 0.000 1.038 230 K CA 0.773 57.060 56.287 0.001 0.000 0.967 230 K CB 0.150 32.523 32.500 -0.212 0.000 0.780 230 K HN 0.221 nan 8.250 nan 0.000 0.483 231 G N 0.072 108.975 108.800 0.170 0.000 3.079 231 G HA2 -0.028 3.934 3.960 0.003 0.000 0.233 231 G HA3 -0.028 3.934 3.960 0.003 0.000 0.233 231 G C 0.820 175.993 174.900 0.455 0.000 1.062 231 G CA -0.297 44.998 45.100 0.325 0.000 0.809 231 G HN 0.064 nan 8.290 nan 0.000 0.535 232 K N 0.761 121.412 120.400 0.418 0.000 2.127 232 K HA -0.131 4.190 4.320 0.003 0.000 0.208 232 K C 2.006 178.724 176.600 0.198 0.000 1.047 232 K CA 1.289 57.768 56.287 0.320 0.000 0.927 232 K CB 0.050 32.707 32.500 0.261 0.000 0.716 232 K HN 0.179 nan 8.250 nan 0.000 0.450 233 E N 0.823 121.134 120.200 0.185 0.000 2.274 233 E HA -0.139 4.213 4.350 0.003 0.000 0.194 233 E C 1.335 177.980 176.600 0.074 0.000 0.996 233 E CA 0.825 57.316 56.400 0.150 0.000 0.840 233 E CB -0.052 29.734 29.700 0.143 0.000 0.772 233 E HN 0.323 nan 8.360 nan 0.000 0.491 234 D N 0.878 121.299 120.400 0.035 0.000 2.178 234 D HA -0.138 4.504 4.640 0.003 0.000 0.201 234 D C 2.013 178.259 176.300 -0.090 0.000 0.980 234 D CA 0.549 54.532 54.000 -0.029 0.000 0.842 234 D CB -0.292 40.437 40.800 -0.117 0.000 0.948 234 D HN 0.233 nan 8.370 nan 0.000 0.472 235 L N 0.423 121.439 121.223 -0.345 0.000 2.353 235 L HA -0.139 4.203 4.340 0.003 0.000 0.220 235 L C 2.184 178.532 176.870 -0.869 0.000 1.133 235 L CA 0.922 55.268 54.840 -0.824 0.000 0.798 235 L CB -0.383 40.995 42.059 -1.134 0.000 0.922 235 L HN 0.013 nan 8.230 nan 0.000 0.445 236 K N -0.316 119.655 120.400 -0.714 0.000 2.025 236 K HA -0.145 4.176 4.320 0.003 0.000 0.207 236 K C 2.103 178.297 176.600 -0.678 0.000 1.049 236 K CA 1.468 57.162 56.287 -0.988 0.000 0.933 236 K CB -0.271 31.446 32.500 -1.304 0.000 0.714 236 K HN 0.203 nan 8.250 nan 0.000 0.438 237 Y N 1.285 121.380 120.300 -0.341 0.000 2.200 237 Y HA -0.168 4.385 4.550 0.004 0.000 0.290 237 Y C 2.301 178.133 175.900 -0.113 0.000 1.137 237 Y CA 0.862 58.856 58.100 -0.177 0.000 1.163 237 Y CB -0.424 37.953 38.460 -0.138 0.000 0.988 237 Y HN 0.012 nan 8.280 nan 0.000 0.518 238 L N -0.991 120.207 121.223 -0.042 0.000 2.027 238 L HA -0.194 4.148 4.340 0.003 0.000 0.206 238 L C 2.144 178.997 176.870 -0.028 0.000 1.074 238 L CA 1.443 56.232 54.840 -0.085 0.000 0.745 238 L CB -0.439 41.464 42.059 -0.259 0.000 0.898 238 L HN 0.223 nan 8.230 nan 0.000 0.433 239 F N -0.142 119.597 119.950 -0.352 0.000 2.134 239 F HA -0.266 4.262 4.527 0.003 0.000 0.299 239 F C 2.641 178.170 175.800 -0.452 0.000 1.097 239 F CA 0.407 58.079 58.000 -0.546 0.000 1.264 239 F CB -0.377 38.313 39.000 -0.515 0.000 1.001 239 F HN 0.274 nan 8.300 nan 0.000 0.479 240 A N -0.403 122.401 122.820 -0.027 0.000 1.898 240 A HA -0.261 4.061 4.320 0.003 0.000 0.216 240 A C 1.871 179.528 177.584 0.120 0.000 1.181 240 A CA 1.341 53.406 52.037 0.046 0.000 0.620 240 A CB -1.308 17.701 19.000 0.015 0.000 0.819 240 A HN 0.498 nan 8.150 nan 0.000 0.442 241 Y N -1.133 119.171 120.300 0.006 0.000 2.114 241 Y HA -0.284 4.268 4.550 0.004 0.000 0.284 241 Y C 2.264 178.206 175.900 0.069 0.000 1.143 241 Y CA 2.077 60.204 58.100 0.045 0.000 1.135 241 Y CB -0.701 37.783 38.460 0.040 0.000 0.980 241 Y HN 0.465 nan 8.280 nan 0.000 0.499 242 Y N -0.951 119.350 120.300 0.001 0.000 2.114 242 Y HA -0.362 4.190 4.550 0.003 0.000 0.284 242 Y C 2.043 177.877 175.900 -0.110 0.000 1.143 242 Y CA 1.959 59.989 58.100 -0.116 0.000 1.135 242 Y CB -0.772 37.559 38.460 -0.215 0.000 0.980 242 Y HN 0.134 nan 8.280 nan 0.000 0.499 243 Y N 0.872 120.989 120.300 -0.306 0.000 2.224 243 Y HA -0.227 4.326 4.550 0.004 0.000 0.289 243 Y C 2.293 178.102 175.900 -0.151 0.000 1.146 243 Y CA 1.272 59.081 58.100 -0.485 0.000 1.182 243 Y CB -0.988 36.979 38.460 -0.823 0.000 0.983 243 Y HN 0.297 nan 8.280 nan 0.000 0.524 244 N N 0.014 118.778 118.700 0.106 0.000 2.331 244 N HA -0.104 4.638 4.740 0.003 0.000 0.180 244 N C 1.605 177.119 175.510 0.006 0.000 1.019 244 N CA 0.960 54.078 53.050 0.113 0.000 0.881 244 N CB -0.136 38.405 38.487 0.090 0.000 0.972 244 N HN 0.367 nan 8.380 nan 0.000 0.435 245 K N -0.812 119.539 120.400 -0.082 0.000 2.211 245 K HA -0.020 4.301 4.320 0.003 0.000 0.201 245 K C 0.041 176.666 176.600 0.042 0.000 1.052 245 K CA 0.600 56.840 56.287 -0.080 0.000 0.973 245 K CB 0.220 32.619 32.500 -0.169 0.000 0.766 245 K HN 0.093 nan 8.250 nan 0.000 0.466 246 H N -0.506 118.484 119.070 -0.133 0.000 2.596 246 H HA 0.219 4.777 4.556 0.003 0.000 0.240 246 H C -2.613 172.660 175.328 -0.092 0.000 1.406 246 H CA -2.529 53.450 56.048 -0.115 0.000 1.504 246 H CB 0.947 30.625 29.762 -0.141 0.000 1.688 246 H HN -0.122 nan 8.280 nan 0.000 0.546 247 P HA -0.178 nan 4.420 nan 0.000 0.216 247 P C 0.991 178.298 177.300 0.012 0.000 1.154 247 P CA 1.207 64.361 63.100 0.089 0.000 0.865 247 P CB 0.511 32.310 31.700 0.166 0.000 0.789 248 E N -0.496 119.646 120.200 -0.098 0.000 2.512 248 E HA 0.105 4.457 4.350 0.003 0.000 0.195 248 E C 1.310 177.849 176.600 -0.102 0.000 1.083 248 E CA 0.188 56.583 56.400 -0.008 0.000 0.873 248 E CB -0.731 29.111 29.700 0.236 0.000 0.897 248 E HN 0.208 nan 8.360 nan 0.000 0.514 249 G N 0.790 109.242 108.800 -0.581 0.000 2.588 249 G HA2 0.327 4.289 3.960 0.003 0.000 0.278 249 G HA3 0.327 4.289 3.960 0.003 0.000 0.278 249 G C -0.088 174.977 174.900 0.276 0.000 1.307 249 G CA 0.043 45.034 45.100 -0.181 0.000 1.016 249 G HN 0.200 nan 8.290 nan 0.000 0.503 250 S N -2.496 113.488 115.700 0.474 0.000 2.596 250 S HA 0.683 5.155 4.470 0.003 0.000 0.270 250 S C -0.831 173.947 174.600 0.297 0.000 1.155 250 S CA -0.220 58.206 58.200 0.376 0.000 0.827 250 S CB 1.512 64.820 63.200 0.180 0.000 1.130 250 S HN 1.791 nan 8.310 nan 0.000 0.467 251 V N -0.240 119.698 119.914 0.038 0.000 2.962 251 V HA 0.805 4.927 4.120 0.003 0.000 0.313 251 V C -0.349 175.489 176.094 -0.428 0.000 1.099 251 V CA -0.947 61.298 62.300 -0.091 0.000 0.971 251 V CB 1.491 33.040 31.823 -0.457 0.000 1.028 251 V HN 1.167 nan 8.190 nan 0.000 0.430 252 N N 1.768 120.206 118.700 -0.437 0.000 2.443 252 N HA 0.275 5.017 4.740 0.003 0.000 0.294 252 N C 0.195 175.455 175.510 -0.417 0.000 1.289 252 N CA 0.198 52.622 53.050 -1.044 0.000 0.966 252 N CB 0.279 38.011 38.487 -1.259 0.000 1.122 252 N HN 0.877 nan 8.380 nan 0.000 0.569 253 D N -2.158 117.909 120.400 -0.554 0.000 2.424 253 D HA 0.065 4.707 4.640 0.003 0.000 0.220 253 D C -0.039 176.079 176.300 -0.302 0.000 1.150 253 D CA -0.109 53.666 54.000 -0.374 0.000 0.831 253 D CB -0.200 40.139 40.800 -0.769 0.000 0.981 253 D HN 0.451 nan 8.370 nan 0.000 0.500 254 R N 0.195 120.418 120.500 -0.463 0.000 2.893 254 R HA 0.194 4.535 4.340 0.003 0.000 0.317 254 R C -0.132 175.969 176.300 -0.331 0.000 1.239 254 R CA -0.226 55.633 56.100 -0.402 0.000 1.128 254 R CB -0.212 29.782 30.300 -0.510 0.000 1.377 254 R HN 0.220 nan 8.270 nan 0.000 0.583 255 W N -0.476 120.829 121.300 0.008 0.000 2.993 255 W HA 0.257 4.918 4.660 0.002 0.000 0.290 255 W C 1.269 177.862 176.519 0.123 0.000 1.203 255 W CA 0.275 57.700 57.345 0.132 0.000 1.582 255 W CB 0.437 29.973 29.460 0.127 0.000 1.033 255 W HN 0.291 nan 8.180 nan 0.000 0.594 256 G N 1.523 110.466 108.800 0.239 0.000 2.225 256 G HA2 -0.084 3.878 3.960 0.003 0.000 0.264 256 G HA3 -0.084 3.878 3.960 0.003 0.000 0.264 256 G C -0.261 174.692 174.900 0.088 0.000 1.060 256 G CA 0.251 45.433 45.100 0.137 0.000 0.833 256 G HN 0.588 nan 8.290 nan 0.000 0.498 257 V N -4.857 115.084 119.914 0.044 0.000 3.130 257 V HA 0.867 4.989 4.120 0.003 0.000 0.310 257 V C -0.878 175.014 176.094 -0.336 0.000 1.158 257 V CA -1.346 60.812 62.300 -0.237 0.000 1.029 257 V CB 1.352 32.971 31.823 -0.341 0.000 1.057 257 V HN -0.036 nan 8.190 nan 0.000 0.436 258 P HA -0.103 nan 4.420 nan 0.000 0.218 258 P C 0.169 177.320 177.300 -0.248 0.000 1.146 258 P CA 1.622 64.412 63.100 -0.516 0.000 0.820 258 P CB -0.156 31.055 31.700 -0.815 0.000 0.778 259 H N -0.673 118.247 119.070 -0.249 0.000 2.502 259 H HA 0.465 5.023 4.556 0.003 0.000 0.338 259 H C -0.570 174.792 175.328 0.057 0.000 1.155 259 H CA -0.665 55.353 56.048 -0.049 0.000 1.237 259 H CB 0.568 30.510 29.762 0.300 0.000 1.534 259 H HN 0.063 nan 8.280 nan 0.000 0.523 260 W N 3.488 124.238 121.300 -0.917 0.000 3.189 260 W HA 0.191 4.852 4.660 0.002 0.000 0.314 260 W C -1.386 174.730 176.519 -0.672 0.000 1.204 260 W CA -0.553 56.405 57.345 -0.645 0.000 1.171 260 W CB 0.487 29.744 29.460 -0.338 0.000 1.394 260 W HN 0.455 nan 8.180 nan 0.000 0.568 261 D N 1.164 121.495 120.400 -0.114 0.000 2.379 261 D HA 0.116 4.758 4.640 0.003 0.000 0.218 261 D C 0.112 176.651 176.300 0.399 0.000 1.006 261 D CA 1.214 55.223 54.000 0.016 0.000 0.893 261 D CB 0.952 41.779 40.800 0.045 0.000 1.019 261 D HN 0.224 nan 8.370 nan 0.000 0.503 262 F N -0.167 119.996 119.950 0.356 0.000 2.596 262 F HA 0.509 5.038 4.527 0.003 0.000 0.311 262 F C -0.458 175.336 175.800 -0.009 0.000 1.116 262 F CA -1.408 56.747 58.000 0.260 0.000 0.957 262 F CB 1.106 40.142 39.000 0.059 0.000 1.250 262 F HN -0.493 nan 8.300 nan 0.000 0.444 263 K N 1.164 121.522 120.400 -0.070 0.000 2.117 263 K HA 0.659 4.981 4.320 0.003 0.000 0.240 263 K C -0.098 176.603 176.600 0.168 0.000 1.031 263 K CA -0.386 55.687 56.287 -0.358 0.000 0.909 263 K CB 1.276 33.439 32.500 -0.560 0.000 1.097 263 K HN 0.912 nan 8.250 nan 0.000 0.492 264 T N -2.975 111.627 114.554 0.079 0.000 2.907 264 T HA 0.768 5.119 4.350 0.003 0.000 0.290 264 T C -1.201 173.696 174.700 0.329 0.000 1.066 264 T CA -1.067 61.220 62.100 0.312 0.000 1.012 264 T CB 1.916 70.913 68.868 0.214 0.000 1.184 264 T HN 0.598 nan 8.240 nan 0.000 0.522 265 A N 0.869 123.967 122.820 0.464 0.000 2.488 265 A HA 0.725 5.046 4.320 0.003 0.000 0.295 265 A C -0.846 177.003 177.584 0.443 0.000 1.045 265 A CA -0.759 51.557 52.037 0.466 0.000 0.703 265 A CB 1.505 20.871 19.000 0.609 0.000 1.271 265 A HN 1.036 nan 8.150 nan 0.000 0.400 266 E N 2.010 122.443 120.200 0.388 0.000 2.212 266 E HA 0.612 4.964 4.350 0.003 0.000 0.268 266 E C -0.269 176.597 176.600 0.445 0.000 0.902 266 E CA -0.521 56.083 56.400 0.340 0.000 0.779 266 E CB 0.822 30.761 29.700 0.398 0.000 1.172 266 E HN 0.616 nan 8.360 nan 0.000 0.409 267 Y N 1.267 121.669 120.300 0.170 0.000 1.334 267 Y HA -0.470 4.081 4.550 0.003 0.000 0.083 267 Y C 1.822 177.974 175.900 0.421 0.000 0.588 267 Y CA 2.064 60.318 58.100 0.257 0.000 0.235 267 Y CB -0.983 37.520 38.460 0.070 0.000 0.529 267 Y HN 0.761 nan 8.280 nan 0.000 0.829 268 H N -0.809 118.554 119.070 0.488 0.000 2.491 268 H HA 0.042 4.600 4.556 0.003 0.000 0.290 268 H C 0.478 175.974 175.328 0.279 0.000 1.050 268 H CA 1.072 57.300 56.048 0.300 0.000 1.309 268 H CB -0.887 28.982 29.762 0.177 0.000 1.392 268 H HN 0.112 nan 8.280 nan 0.000 0.554 269 V N 3.766 123.906 119.914 0.377 0.000 2.420 269 V HA -0.050 4.071 4.120 0.003 0.000 0.274 269 V C 0.538 176.797 176.094 0.275 0.000 1.003 269 V CA 0.143 62.596 62.300 0.256 0.000 1.092 269 V CB -0.495 31.427 31.823 0.166 0.000 1.002 269 V HN 0.636 nan 8.190 nan 0.000 0.473 270 N N 2.205 121.028 118.700 0.204 0.000 2.882 270 N HA -0.216 4.525 4.740 0.003 0.000 0.249 270 N C -0.251 175.339 175.510 0.133 0.000 1.079 270 N CA 0.423 53.557 53.050 0.140 0.000 0.800 270 N CB -1.253 37.301 38.487 0.112 0.000 1.124 270 N HN 0.723 nan 8.380 nan 0.000 0.557 271 Y N 3.399 123.751 120.300 0.086 0.000 2.442 271 Y HA 0.195 4.747 4.550 0.003 0.000 0.330 271 Y C -1.419 174.375 175.900 -0.177 0.000 1.129 271 Y CA -0.794 57.304 58.100 -0.003 0.000 1.365 271 Y CB 0.625 39.128 38.460 0.071 0.000 1.233 271 Y HN 0.028 nan 8.280 nan 0.000 0.529 272 P HA 0.130 nan 4.420 nan 0.000 0.276 272 P C 0.264 177.470 177.300 -0.157 0.000 1.235 272 P CA -0.043 62.761 63.100 -0.493 0.000 0.772 272 P CB 1.498 32.644 31.700 -0.925 0.000 0.871 273 G N 1.667 110.431 108.800 -0.062 0.000 2.464 273 G HA2 -0.062 3.900 3.960 0.003 0.000 0.217 273 G HA3 -0.062 3.900 3.960 0.003 0.000 0.217 273 G C 0.329 175.229 174.900 0.000 0.000 1.138 273 G CA 0.560 45.668 45.100 0.014 0.000 0.793 273 G HN 0.582 nan 8.290 nan 0.000 0.539 274 D N -2.042 118.326 120.400 -0.053 0.000 2.838 274 D HA 0.253 4.895 4.640 0.003 0.000 0.334 274 D C -0.259 175.995 176.300 -0.077 0.000 1.315 274 D CA -0.856 53.123 54.000 -0.034 0.000 0.917 274 D CB 0.116 40.899 40.800 -0.028 0.000 1.435 274 D HN -0.109 nan 8.370 nan 0.000 0.517 275 L N 1.740 122.939 121.223 -0.040 0.000 2.615 275 L HA 0.126 4.468 4.340 0.003 0.000 0.284 275 L C -1.028 175.754 176.870 -0.147 0.000 1.237 275 L CA -0.501 54.308 54.840 -0.052 0.000 0.905 275 L CB -0.001 42.043 42.059 -0.025 0.000 1.149 275 L HN 0.452 nan 8.230 nan 0.000 0.499 276 P HA 0.096 nan 4.420 nan 0.000 0.226 276 P C 0.922 177.940 177.300 -0.469 0.000 1.160 276 P CA 1.094 63.885 63.100 -0.516 0.000 0.837 276 P CB 0.886 31.980 31.700 -1.009 0.000 0.860 277 G N -0.384 108.243 108.800 -0.289 0.000 2.195 277 G HA2 -0.179 3.783 3.960 0.003 0.000 0.224 277 G HA3 -0.179 3.783 3.960 0.003 0.000 0.224 277 G C -0.091 174.856 174.900 0.078 0.000 0.990 277 G CA 0.165 45.221 45.100 -0.074 0.000 0.639 277 G HN 0.558 nan 8.290 nan 0.000 0.514 278 Y N -1.404 119.020 120.300 0.206 0.000 2.615 278 Y HA 0.865 5.417 4.550 0.003 0.000 0.341 278 Y C -0.313 175.817 175.900 0.383 0.000 1.089 278 Y CA -2.495 55.781 58.100 0.295 0.000 1.049 278 Y CB 0.724 39.421 38.460 0.395 0.000 1.296 278 Y HN 0.099 nan 8.280 nan 0.000 0.470 279 K N 3.225 124.012 120.400 0.646 0.000 2.276 279 K HA 0.373 4.695 4.320 0.003 0.000 0.283 279 K C -1.052 176.013 176.600 0.775 0.000 1.044 279 K CA -0.391 56.234 56.287 0.564 0.000 0.944 279 K CB 0.294 33.047 32.500 0.423 0.000 1.012 279 K HN 0.805 nan 8.250 nan 0.000 0.472 280 W N 2.248 123.791 121.300 0.405 0.000 3.060 280 W HA 0.617 5.278 4.660 0.003 0.000 0.346 280 W C -1.350 175.380 176.519 0.352 0.000 1.194 280 W CA -0.868 56.722 57.345 0.407 0.000 1.105 280 W CB 0.660 30.329 29.460 0.348 0.000 1.487 280 W HN 0.628 nan 8.180 nan 0.000 0.592 281 E N 1.295 121.703 120.200 0.347 0.000 2.307 281 E HA 0.332 4.684 4.350 0.003 0.000 0.280 281 E C -2.271 174.550 176.600 0.368 0.000 0.900 281 E CA -0.552 55.920 56.400 0.120 0.000 0.790 281 E CB 2.457 32.344 29.700 0.312 0.000 1.261 281 E HN 0.296 nan 8.360 nan 0.000 0.405 282 F N 3.044 123.042 119.950 0.078 0.000 2.375 282 F HA 0.563 5.092 4.527 0.004 0.000 0.333 282 F C -0.320 175.654 175.800 0.290 0.000 1.104 282 F CA 0.170 58.370 58.000 0.334 0.000 1.149 282 F CB 1.809 41.018 39.000 0.348 0.000 1.190 282 F HN 0.324 nan 8.300 nan 0.000 0.533 283 T N 5.737 119.931 114.554 -0.600 0.000 2.956 283 T HA 0.724 5.076 4.350 0.003 0.000 0.312 283 T C -1.309 173.101 174.700 -0.485 0.000 1.151 283 T CA -0.666 61.303 62.100 -0.220 0.000 1.024 283 T CB 0.892 69.934 68.868 0.290 0.000 1.140 283 T HN 1.023 nan 8.240 nan 0.000 0.473 284 R N 1.630 121.940 120.500 -0.317 0.000 2.728 284 R HA 0.729 5.071 4.340 0.003 0.000 0.274 284 R C -0.100 175.843 176.300 -0.595 0.000 1.030 284 R CA -1.228 54.505 56.100 -0.611 0.000 0.876 284 R CB 0.334 30.043 30.300 -0.985 0.000 1.259 284 R HN 0.761 nan 8.270 nan 0.000 0.468 285 G N 0.117 108.443 108.800 -0.790 0.000 2.580 285 G HA2 0.371 4.332 3.960 0.003 0.000 0.278 285 G HA3 0.371 4.332 3.960 0.003 0.000 0.278 285 G C 0.480 175.185 174.900 -0.325 0.000 1.212 285 G CA -1.006 43.701 45.100 -0.654 0.000 0.939 285 G HN 0.538 nan 8.290 nan 0.000 0.513 286 I N 0.177 120.613 120.570 -0.223 0.000 2.500 286 I HA 0.098 4.270 4.170 0.003 0.000 0.252 286 I C 1.820 177.873 176.117 -0.106 0.000 1.142 286 I CA 1.005 62.226 61.300 -0.130 0.000 1.451 286 I CB -0.043 37.906 38.000 -0.086 0.000 1.093 286 I HN 0.512 nan 8.210 nan 0.000 0.430 287 G N -0.479 108.245 108.800 -0.125 0.000 3.119 287 G HA2 0.445 4.406 3.960 0.003 0.000 0.206 287 G HA3 0.445 4.406 3.960 0.003 0.000 0.206 287 G C 0.517 175.373 174.900 -0.074 0.000 1.313 287 G CA -0.509 44.548 45.100 -0.071 0.000 1.010 287 G HN -0.010 nan 8.290 nan 0.000 0.578 288 L N -0.229 120.941 121.223 -0.088 0.000 2.068 288 L HA 0.140 4.482 4.340 0.003 0.000 0.204 288 L C 1.959 178.564 176.870 -0.442 0.000 1.076 288 L CA 0.702 55.462 54.840 -0.133 0.000 0.753 288 L CB -0.535 41.443 42.059 -0.135 0.000 0.910 288 L HN 0.384 nan 8.230 nan 0.000 0.439 289 S N -1.243 114.186 115.700 -0.451 0.000 2.593 289 S HA 0.164 4.636 4.470 0.003 0.000 0.269 289 S C 0.695 174.948 174.600 -0.579 0.000 1.334 289 S CA -0.428 57.442 58.200 -0.549 0.000 1.015 289 S CB 0.680 63.681 63.200 -0.332 0.000 0.912 289 S HN 0.113 nan 8.310 nan 0.000 0.541 290 F N 1.591 121.211 119.950 -0.550 0.000 2.343 290 F HA 0.319 4.848 4.527 0.003 0.000 0.286 290 F C 1.803 177.455 175.800 -0.246 0.000 1.057 290 F CA 0.582 58.274 58.000 -0.514 0.000 1.365 290 F CB -0.744 37.702 39.000 -0.924 0.000 1.114 290 F HN 0.669 nan 8.300 nan 0.000 0.545 291 G N -1.299 107.507 108.800 0.010 0.000 2.507 291 G HA2 0.138 4.100 3.960 0.003 0.000 0.271 291 G HA3 0.138 4.100 3.960 0.003 0.000 0.271 291 G C -1.317 173.668 174.900 0.142 0.000 1.189 291 G CA -0.372 44.833 45.100 0.176 0.000 0.859 291 G HN 0.113 nan 8.290 nan 0.000 0.542 292 Y N 1.486 121.845 120.300 0.099 0.000 2.810 292 Y HA 0.110 4.662 4.550 0.002 0.000 0.332 292 Y C 0.064 175.970 175.900 0.010 0.000 1.243 292 Y CA -0.325 57.795 58.100 0.033 0.000 1.537 292 Y CB 0.465 38.967 38.460 0.070 0.000 1.265 292 Y HN 0.427 nan 8.280 nan 0.000 0.572 293 N N 5.796 124.184 118.700 -0.520 0.000 2.524 293 N HA 0.192 4.934 4.740 0.003 0.000 0.261 293 N C 0.610 175.638 175.510 -0.803 0.000 0.998 293 N CA -0.752 51.936 53.050 -0.603 0.000 0.915 293 N CB 0.768 38.997 38.487 -0.431 0.000 1.187 293 N HN 0.807 nan 8.380 nan 0.000 0.507 294 R N 2.694 122.662 120.500 -0.887 0.000 2.152 294 R HA -0.052 4.290 4.340 0.003 0.000 0.232 294 R C 0.074 176.202 176.300 -0.287 0.000 1.117 294 R CA 0.957 56.752 56.100 -0.509 0.000 0.981 294 R CB -0.263 29.921 30.300 -0.193 0.000 0.870 294 R HN 0.330 nan 8.270 nan 0.000 0.451 295 N N 1.251 119.712 118.700 -0.397 0.000 2.453 295 N HA -0.064 4.678 4.740 0.003 0.000 0.183 295 N C -0.207 175.087 175.510 -0.360 0.000 1.041 295 N CA 0.735 53.568 53.050 -0.362 0.000 0.900 295 N CB -0.010 38.148 38.487 -0.549 0.000 0.961 295 N HN 0.482 nan 8.380 nan 0.000 0.443 296 E N -0.177 119.791 120.200 -0.387 0.000 2.259 296 E HA 0.450 4.802 4.350 0.003 0.000 0.281 296 E C 0.375 176.951 176.600 -0.040 0.000 1.027 296 E CA -0.424 55.753 56.400 -0.371 0.000 0.838 296 E CB 1.043 30.538 29.700 -0.342 0.000 1.066 296 E HN 0.184 nan 8.360 nan 0.000 0.401 297 G N 2.524 111.462 108.800 0.230 0.000 2.932 297 G HA2 0.270 4.232 3.960 0.003 0.000 0.283 297 G HA3 0.270 4.232 3.960 0.003 0.000 0.283 297 G C -1.878 173.110 174.900 0.147 0.000 1.336 297 G CA -1.122 44.069 45.100 0.152 0.000 1.056 297 G HN 0.339 nan 8.290 nan 0.000 0.522 298 P HA -0.126 nan 4.420 nan 0.000 0.218 298 P C 0.903 178.180 177.300 -0.040 0.000 1.146 298 P CA 1.276 64.380 63.100 0.006 0.000 0.813 298 P CB 0.288 31.982 31.700 -0.011 0.000 0.778 299 E N -0.165 119.966 120.200 -0.114 0.000 2.130 299 E HA -0.205 4.146 4.350 0.003 0.000 0.196 299 E C 1.553 177.974 176.600 -0.297 0.000 0.998 299 E CA 1.441 57.683 56.400 -0.264 0.000 0.806 299 E CB -1.299 28.113 29.700 -0.480 0.000 0.738 299 E HN 0.604 nan 8.360 nan 0.000 0.459 300 H N -1.306 117.736 119.070 -0.047 0.000 2.539 300 H HA 0.300 4.858 4.556 0.003 0.000 0.269 300 H C 0.222 175.521 175.328 -0.048 0.000 0.980 300 H CA 0.011 56.029 56.048 -0.051 0.000 1.152 300 H CB 0.066 29.782 29.762 -0.077 0.000 1.407 300 H HN 0.060 nan 8.280 nan 0.000 0.564 301 M N 0.589 120.219 119.600 0.050 0.000 2.654 301 M HA 0.335 4.817 4.480 0.003 0.000 0.310 301 M C -0.465 175.821 176.300 -0.024 0.000 1.211 301 M CA -0.764 54.538 55.300 0.005 0.000 0.947 301 M CB 2.142 34.739 32.600 -0.005 0.000 1.647 301 M HN 0.022 nan 8.290 nan 0.000 0.481 302 L N 0.470 121.668 121.223 -0.043 0.000 2.456 302 L HA 0.392 4.733 4.340 0.003 0.000 0.257 302 L C 0.334 177.155 176.870 -0.082 0.000 1.162 302 L CA -0.432 54.370 54.840 -0.064 0.000 0.808 302 L CB 1.283 43.295 42.059 -0.078 0.000 1.136 302 L HN 0.768 nan 8.230 nan 0.000 0.466 303 S N -0.488 115.146 115.700 -0.110 0.000 2.608 303 S HA 0.296 4.767 4.470 0.003 0.000 0.291 303 S C 0.997 175.489 174.600 -0.180 0.000 1.146 303 S CA -0.973 57.151 58.200 -0.128 0.000 1.043 303 S CB 1.753 64.874 63.200 -0.133 0.000 1.037 303 S HN 0.313 nan 8.310 nan 0.000 0.520 304 V N 1.677 121.493 119.914 -0.163 0.000 2.313 304 V HA -0.261 3.861 4.120 0.003 0.000 0.253 304 V C 2.566 178.461 176.094 -0.333 0.000 1.070 304 V CA 2.567 64.750 62.300 -0.195 0.000 1.057 304 V CB -1.322 30.421 31.823 -0.134 0.000 0.653 304 V HN 0.891 nan 8.190 nan 0.000 0.450 305 E N -0.112 119.861 120.200 -0.378 0.000 2.038 305 E HA -0.243 4.109 4.350 0.003 0.000 0.195 305 E C 2.310 178.401 176.600 -0.848 0.000 1.000 305 E CA 1.587 57.590 56.400 -0.660 0.000 0.803 305 E CB -0.375 28.984 29.700 -0.569 0.000 0.750 305 E HN 0.687 nan 8.360 nan 0.000 0.448 306 Q N -0.159 119.348 119.800 -0.488 0.000 2.124 306 Q HA -0.086 4.256 4.340 0.003 0.000 0.202 306 Q C 2.310 178.158 176.000 -0.252 0.000 0.977 306 Q CA 0.870 56.495 55.803 -0.296 0.000 0.850 306 Q CB -0.120 28.525 28.738 -0.155 0.000 0.901 306 Q HN 0.280 nan 8.270 nan 0.000 0.429 307 L N -0.263 120.792 121.223 -0.281 0.000 1.994 307 L HA -0.204 4.138 4.340 0.003 0.000 0.208 307 L C 2.371 179.019 176.870 -0.370 0.000 1.071 307 L CA 0.930 55.609 54.840 -0.268 0.000 0.745 307 L CB -0.553 41.355 42.059 -0.252 0.000 0.892 307 L HN 0.106 nan 8.230 nan 0.000 0.431 308 V N -0.769 118.826 119.914 -0.532 0.000 2.287 308 V HA -0.368 3.754 4.120 0.003 0.000 0.248 308 V C 2.211 177.997 176.094 -0.513 0.000 1.053 308 V CA 1.977 63.800 62.300 -0.795 0.000 1.027 308 V CB -0.736 30.339 31.823 -1.247 0.000 0.646 308 V HN 0.372 nan 8.190 nan 0.000 0.447 309 Y N 0.173 120.193 120.300 -0.466 0.000 2.165 309 Y HA -0.293 4.259 4.550 0.003 0.000 0.286 309 Y C 2.850 178.584 175.900 -0.276 0.000 1.155 309 Y CA 1.292 59.190 58.100 -0.337 0.000 1.164 309 Y CB -0.590 37.724 38.460 -0.243 0.000 0.978 309 Y HN 0.277 nan 8.280 nan 0.000 0.513 310 T N 0.896 115.393 114.554 -0.096 0.000 2.595 310 T HA -0.246 4.106 4.350 0.003 0.000 0.264 310 T C 1.885 176.513 174.700 -0.119 0.000 1.058 310 T CA 1.557 63.591 62.100 -0.111 0.000 1.166 310 T CB -0.769 68.043 68.868 -0.093 0.000 0.863 310 T HN 0.205 nan 8.240 nan 0.000 0.415 311 L N 1.374 122.483 121.223 -0.190 0.000 2.051 311 L HA -0.131 4.211 4.340 0.003 0.000 0.214 311 L C 2.413 179.188 176.870 -0.158 0.000 1.076 311 L CA 1.648 56.368 54.840 -0.200 0.000 0.758 311 L CB -0.828 41.033 42.059 -0.330 0.000 0.890 311 L HN 0.114 nan 8.230 nan 0.000 0.433 312 V N -0.177 119.623 119.914 -0.189 0.000 2.295 312 V HA -0.332 3.790 4.120 0.003 0.000 0.246 312 V C 2.337 178.391 176.094 -0.067 0.000 1.049 312 V CA 2.080 64.308 62.300 -0.120 0.000 1.024 312 V CB -0.793 30.947 31.823 -0.139 0.000 0.648 312 V HN 0.611 nan 8.190 nan 0.000 0.447 313 D N -0.321 120.044 120.400 -0.059 0.000 2.092 313 D HA -0.175 4.467 4.640 0.003 0.000 0.193 313 D C 2.062 178.415 176.300 0.088 0.000 0.994 313 D CA 1.652 55.657 54.000 0.008 0.000 0.828 313 D CB -0.090 40.719 40.800 0.016 0.000 0.963 313 D HN 0.170 nan 8.370 nan 0.000 0.450 314 V N -0.304 119.653 119.914 0.073 0.000 2.295 314 V HA -0.212 3.910 4.120 0.003 0.000 0.246 314 V C 2.474 178.536 176.094 -0.052 0.000 1.049 314 V CA 1.331 63.660 62.300 0.047 0.000 1.024 314 V CB -0.255 31.550 31.823 -0.030 0.000 0.648 314 V HN 0.195 nan 8.190 nan 0.000 0.447 315 V N 0.680 120.556 119.914 -0.063 0.000 2.515 315 V HA -0.174 3.948 4.120 0.003 0.000 0.250 315 V C 2.577 178.676 176.094 0.009 0.000 1.058 315 V CA 2.042 64.303 62.300 -0.065 0.000 1.064 315 V CB -0.573 31.205 31.823 -0.076 0.000 0.675 315 V HN 0.768 nan 8.190 nan 0.000 0.461 316 S N -0.329 115.398 115.700 0.046 0.000 2.515 316 S HA -0.081 4.391 4.470 0.003 0.000 0.231 316 S C 1.529 176.215 174.600 0.143 0.000 0.987 316 S CA 0.751 59.013 58.200 0.103 0.000 0.936 316 S CB -0.308 62.951 63.200 0.100 0.000 0.766 316 S HN 0.629 nan 8.310 nan 0.000 0.528 317 K N 0.535 121.035 120.400 0.167 0.000 2.437 317 K HA 0.368 4.690 4.320 0.003 0.000 0.205 317 K C 1.093 177.896 176.600 0.338 0.000 1.026 317 K CA 0.295 56.727 56.287 0.241 0.000 1.153 317 K CB 0.194 32.879 32.500 0.310 0.000 0.863 317 K HN 0.469 nan 8.250 nan 0.000 0.502 318 G N 0.559 109.471 108.800 0.186 0.000 2.176 318 G HA2 -0.263 3.699 3.960 0.003 0.000 0.253 318 G HA3 -0.263 3.699 3.960 0.003 0.000 0.253 318 G C 0.484 175.326 174.900 -0.097 0.000 0.979 318 G CA -0.074 45.105 45.100 0.133 0.000 0.641 318 G HN 0.517 nan 8.290 nan 0.000 0.530 319 G N -0.625 107.910 108.800 -0.442 0.000 2.543 319 G HA2 0.549 4.511 3.960 0.003 0.000 0.290 319 G HA3 0.549 4.511 3.960 0.003 0.000 0.290 319 G C -0.346 174.193 174.900 -0.602 0.000 1.310 319 G CA -0.180 44.198 45.100 -1.203 0.000 1.025 319 G HN 0.351 nan 8.290 nan 0.000 0.502 320 N N -1.755 116.614 118.700 -0.553 0.000 2.265 320 N HA 0.522 5.264 4.740 0.003 0.000 0.300 320 N C -1.368 174.048 175.510 -0.157 0.000 1.148 320 N CA -0.604 52.273 53.050 -0.289 0.000 0.772 320 N CB 2.219 40.492 38.487 -0.356 0.000 1.434 320 N HN 0.375 nan 8.380 nan 0.000 0.481 321 L N 1.771 122.992 121.223 -0.003 0.000 2.298 321 L HA 0.561 4.903 4.340 0.003 0.000 0.284 321 L C -1.397 175.557 176.870 0.140 0.000 1.013 321 L CA -0.690 54.217 54.840 0.112 0.000 0.824 321 L CB 0.835 42.950 42.059 0.093 0.000 1.221 321 L HN 0.457 nan 8.230 nan 0.000 0.418 322 L N 6.084 127.353 121.223 0.077 0.000 2.315 322 L HA 0.442 4.784 4.340 0.003 0.000 0.278 322 L C -0.882 176.003 176.870 0.024 0.000 1.088 322 L CA -0.212 54.596 54.840 -0.055 0.000 0.899 322 L CB 0.663 42.617 42.059 -0.174 0.000 1.277 322 L HN 0.682 nan 8.230 nan 0.000 0.431 323 L N 4.585 125.869 121.223 0.102 0.000 2.360 323 L HA 0.327 4.669 4.340 0.003 0.000 0.276 323 L C 0.010 176.927 176.870 0.079 0.000 1.121 323 L CA 0.331 55.240 54.840 0.114 0.000 0.845 323 L CB 0.684 42.899 42.059 0.260 0.000 1.143 323 L HN 0.766 nan 8.230 nan 0.000 0.452 324 N N 3.589 122.303 118.700 0.023 0.000 2.438 324 N HA 0.445 5.186 4.740 0.003 0.000 0.282 324 N C -1.326 174.144 175.510 -0.068 0.000 1.037 324 N CA -0.487 52.580 53.050 0.029 0.000 0.942 324 N CB 1.264 39.656 38.487 -0.158 0.000 1.136 324 N HN 0.390 nan 8.380 nan 0.000 0.481 325 V N 1.960 121.857 119.914 -0.029 0.000 2.547 325 V HA 0.713 4.835 4.120 0.003 0.000 0.299 325 V C 0.519 176.584 176.094 -0.049 0.000 1.040 325 V CA -0.656 61.605 62.300 -0.065 0.000 0.913 325 V CB 1.624 33.405 31.823 -0.071 0.000 0.992 325 V HN 0.867 nan 8.190 nan 0.000 0.449 326 G N 5.350 114.120 108.800 -0.049 0.000 3.039 326 G HA2 0.588 4.550 3.960 0.003 0.000 0.329 326 G HA3 0.588 4.550 3.960 0.003 0.000 0.329 326 G C -2.924 171.969 174.900 -0.011 0.000 1.361 326 G CA -1.295 43.829 45.100 0.041 0.000 1.088 326 G HN 0.495 nan 8.290 nan 0.000 0.501 327 P HA 0.091 nan 4.420 nan 0.000 0.271 327 P C 0.265 177.508 177.300 -0.095 0.000 1.238 327 P CA 0.053 62.952 63.100 -0.335 0.000 0.794 327 P CB 0.905 32.098 31.700 -0.846 0.000 0.959 328 K N 0.272 120.575 120.400 -0.161 0.000 2.090 328 K HA 0.263 4.585 4.320 0.003 0.000 0.250 328 K C 1.829 178.633 176.600 0.339 0.000 1.004 328 K CA -0.185 56.034 56.287 -0.113 0.000 0.919 328 K CB 0.299 32.627 32.500 -0.287 0.000 1.045 328 K HN 0.513 nan 8.250 nan 0.000 0.471 329 G N 1.408 110.404 108.800 0.327 0.000 2.517 329 G HA2 -0.284 3.678 3.960 0.003 0.000 0.222 329 G HA3 -0.284 3.678 3.960 0.003 0.000 0.222 329 G C 0.830 175.965 174.900 0.392 0.000 1.109 329 G CA 1.425 46.797 45.100 0.453 0.000 0.746 329 G HN 0.811 nan 8.290 nan 0.000 0.576 330 D N -0.996 119.565 120.400 0.269 0.000 2.340 330 D HA 0.249 4.891 4.640 0.003 0.000 0.220 330 D C 1.618 178.091 176.300 0.288 0.000 1.039 330 D CA 0.544 54.665 54.000 0.202 0.000 0.866 330 D CB -0.507 40.373 40.800 0.134 0.000 0.913 330 D HN 0.541 nan 8.370 nan 0.000 0.523 331 G N 0.064 109.117 108.800 0.422 0.000 2.141 331 G HA2 -0.228 3.734 3.960 0.003 0.000 0.231 331 G HA3 -0.228 3.734 3.960 0.003 0.000 0.231 331 G C 0.341 175.528 174.900 0.478 0.000 0.984 331 G CA 0.375 45.736 45.100 0.435 0.000 0.660 331 G HN 0.786 nan 8.290 nan 0.000 0.525 332 T N -1.128 113.562 114.554 0.227 0.000 2.902 332 T HA 0.738 5.090 4.350 0.003 0.000 0.283 332 T C 0.236 174.892 174.700 -0.075 0.000 1.009 332 T CA -0.894 61.281 62.100 0.125 0.000 1.051 332 T CB 2.313 71.213 68.868 0.053 0.000 0.999 332 T HN 0.437 nan 8.240 nan 0.000 0.474 333 I N 3.409 123.890 120.570 -0.147 0.000 2.291 333 I HA 0.281 4.453 4.170 0.003 0.000 0.290 333 I C -2.194 173.816 176.117 -0.177 0.000 1.050 333 I CA -2.560 58.573 61.300 -0.277 0.000 1.245 333 I CB 1.112 38.858 38.000 -0.423 0.000 1.405 333 I HN 0.431 nan 8.210 nan 0.000 0.478 334 P HA -0.080 nan 4.420 nan 0.000 0.261 334 P C -0.123 177.139 177.300 -0.064 0.000 1.165 334 P CA 0.404 63.437 63.100 -0.112 0.000 0.759 334 P CB 0.486 32.139 31.700 -0.078 0.000 0.772 335 D N 2.203 122.580 120.400 -0.038 0.000 2.182 335 D HA -0.167 4.475 4.640 0.003 0.000 0.201 335 D C 1.726 178.016 176.300 -0.017 0.000 0.986 335 D CA 0.976 54.960 54.000 -0.026 0.000 0.847 335 D CB -0.322 40.471 40.800 -0.013 0.000 0.942 335 D HN 0.345 nan 8.370 nan 0.000 0.467 336 L N 0.289 121.509 121.223 -0.005 0.000 2.042 336 L HA -0.253 4.089 4.340 0.003 0.000 0.210 336 L C 2.308 179.171 176.870 -0.012 0.000 1.076 336 L CA 1.434 56.274 54.840 -0.001 0.000 0.749 336 L CB -0.186 41.882 42.059 0.015 0.000 0.893 336 L HN 0.138 nan 8.230 nan 0.000 0.432 337 Q N -0.818 118.970 119.800 -0.020 0.000 2.137 337 Q HA -0.225 4.117 4.340 0.003 0.000 0.198 337 Q C 2.128 178.112 176.000 -0.026 0.000 0.960 337 Q CA 1.096 56.882 55.803 -0.029 0.000 0.847 337 Q CB 0.017 28.728 28.738 -0.046 0.000 0.915 337 Q HN 0.354 nan 8.270 nan 0.000 0.448 338 K N 1.405 121.782 120.400 -0.039 0.000 2.097 338 K HA -0.205 4.117 4.320 0.003 0.000 0.205 338 K C 1.985 178.578 176.600 -0.011 0.000 1.050 338 K CA 1.506 57.772 56.287 -0.035 0.000 0.938 338 K CB 0.085 32.552 32.500 -0.055 0.000 0.718 338 K HN 0.262 nan 8.250 nan 0.000 0.442 339 E N 0.352 120.545 120.200 -0.012 0.000 2.152 339 E HA -0.183 4.168 4.350 0.003 0.000 0.192 339 E C 1.789 178.388 176.600 -0.002 0.000 0.983 339 E CA 0.584 56.981 56.400 -0.005 0.000 0.818 339 E CB -0.021 29.675 29.700 -0.007 0.000 0.758 339 E HN 0.257 nan 8.360 nan 0.000 0.467 340 R N 0.465 120.960 120.500 -0.008 0.000 2.090 340 R HA 0.034 4.375 4.340 0.003 0.000 0.228 340 R C 2.606 178.910 176.300 0.007 0.000 1.110 340 R CA 1.049 57.139 56.100 -0.017 0.000 0.973 340 R CB -0.279 30.002 30.300 -0.032 0.000 0.869 340 R HN 0.246 nan 8.270 nan 0.000 0.440 341 L N 0.714 121.960 121.223 0.039 0.000 2.046 341 L HA -0.201 4.141 4.340 0.003 0.000 0.208 341 L C 2.396 179.328 176.870 0.104 0.000 1.077 341 L CA 1.292 56.192 54.840 0.101 0.000 0.747 341 L CB -0.401 41.734 42.059 0.127 0.000 0.896 341 L HN 0.197 nan 8.230 nan 0.000 0.432 342 L N -0.678 120.585 121.223 0.067 0.000 2.027 342 L HA -0.130 4.212 4.340 0.003 0.000 0.206 342 L C 2.651 179.564 176.870 0.070 0.000 1.074 342 L CA 1.404 56.283 54.840 0.066 0.000 0.745 342 L CB -1.095 40.987 42.059 0.038 0.000 0.898 342 L HN 0.314 nan 8.230 nan 0.000 0.433 343 G N -0.117 108.710 108.800 0.046 0.000 2.448 343 G HA2 -0.266 3.696 3.960 0.003 0.000 0.219 343 G HA3 -0.266 3.696 3.960 0.003 0.000 0.219 343 G C 1.563 176.505 174.900 0.071 0.000 1.127 343 G CA 0.624 45.752 45.100 0.046 0.000 0.766 343 G HN 0.205 nan 8.290 nan 0.000 0.552 344 L N 1.378 122.632 121.223 0.052 0.000 2.072 344 L HA 0.244 4.586 4.340 0.003 0.000 0.205 344 L C 2.803 179.774 176.870 0.169 0.000 1.079 344 L CA 2.109 56.976 54.840 0.045 0.000 0.752 344 L CB -1.000 41.027 42.059 -0.054 0.000 0.906 344 L HN 0.140 nan 8.230 nan 0.000 0.436 345 G N -1.088 107.818 108.800 0.178 0.000 2.440 345 G HA2 -0.304 3.657 3.960 0.003 0.000 0.218 345 G HA3 -0.304 3.657 3.960 0.003 0.000 0.218 345 G C 1.486 176.503 174.900 0.195 0.000 1.154 345 G CA 0.947 46.173 45.100 0.211 0.000 0.767 345 G HN 0.495 nan 8.290 nan 0.000 0.552 346 E N -0.875 119.427 120.200 0.170 0.000 2.051 346 E HA -0.146 4.205 4.350 0.003 0.000 0.192 346 E C 1.998 178.724 176.600 0.211 0.000 0.991 346 E CA 0.930 57.423 56.400 0.156 0.000 0.799 346 E CB -0.265 29.512 29.700 0.128 0.000 0.748 346 E HN 0.643 nan 8.360 nan 0.000 0.449 347 W N 0.810 122.162 121.300 0.086 0.000 2.392 347 W HA -0.131 4.531 4.660 0.003 0.000 0.279 347 W C 1.453 178.087 176.519 0.192 0.000 1.225 347 W CA 1.089 58.529 57.345 0.160 0.000 1.233 347 W CB 0.040 29.529 29.460 0.049 0.000 1.122 347 W HN 0.020 nan 8.180 nan 0.000 0.561 348 L N -0.028 121.367 121.223 0.285 0.000 2.131 348 L HA -0.036 4.305 4.340 0.003 0.000 0.206 348 L C 2.724 179.644 176.870 0.083 0.000 1.087 348 L CA 0.977 55.903 54.840 0.144 0.000 0.767 348 L CB -0.704 41.537 42.059 0.302 0.000 0.917 348 L HN -0.174 nan 8.230 nan 0.000 0.441 349 R N 0.043 120.601 120.500 0.097 0.000 2.096 349 R HA -0.197 4.145 4.340 0.003 0.000 0.235 349 R C 2.257 178.531 176.300 -0.045 0.000 1.127 349 R CA 1.362 57.494 56.100 0.054 0.000 0.968 349 R CB -0.087 30.242 30.300 0.049 0.000 0.861 349 R HN 0.247 nan 8.270 nan 0.000 0.440 350 K N -0.631 119.689 120.400 -0.133 0.000 2.137 350 K HA -0.092 4.229 4.320 0.003 0.000 0.202 350 K C 0.623 176.880 176.600 -0.573 0.000 1.052 350 K CA 1.148 57.221 56.287 -0.358 0.000 0.961 350 K CB 0.294 32.556 32.500 -0.396 0.000 0.741 350 K HN 0.154 nan 8.250 nan 0.000 0.452 351 Y N -1.040 118.952 120.300 -0.513 0.000 2.500 351 Y HA 0.264 4.816 4.550 0.003 0.000 0.246 351 Y C 1.679 177.209 175.900 -0.617 0.000 1.146 351 Y CA -0.173 57.494 58.100 -0.722 0.000 1.230 351 Y CB 0.547 38.142 38.460 -1.441 0.000 1.214 351 Y HN 0.121 nan 8.280 nan 0.000 0.526 352 G N 0.908 109.581 108.800 -0.211 0.000 2.679 352 G HA2 -0.432 3.530 3.960 0.003 0.000 0.222 352 G HA3 -0.432 3.530 3.960 0.003 0.000 0.222 352 G C 1.280 176.117 174.900 -0.106 0.000 1.164 352 G CA 2.079 47.141 45.100 -0.062 0.000 0.769 352 G HN 0.315 nan 8.290 nan 0.000 0.610 353 D N 0.447 120.835 120.400 -0.019 0.000 2.239 353 D HA -0.001 4.641 4.640 0.003 0.000 0.202 353 D C 2.592 178.552 176.300 -0.567 0.000 0.993 353 D CA 1.269 55.239 54.000 -0.050 0.000 0.874 353 D CB -0.274 40.662 40.800 0.227 0.000 0.922 353 D HN 0.385 nan 8.370 nan 0.000 0.464 354 A N -0.761 121.490 122.820 -0.948 0.000 2.218 354 A HA 0.063 4.385 4.320 0.003 0.000 0.209 354 A C 1.658 178.777 177.584 -0.774 0.000 1.168 354 A CA 0.302 51.364 52.037 -1.625 0.000 0.804 354 A CB 0.120 18.359 19.000 -1.269 0.000 0.834 354 A HN 0.107 nan 8.150 nan 0.000 0.482 355 I N -2.041 118.218 120.570 -0.519 0.000 3.196 355 I HA 0.145 4.316 4.170 0.003 0.000 0.248 355 I C 0.597 176.548 176.117 -0.276 0.000 1.105 355 I CA -0.182 60.894 61.300 -0.374 0.000 1.482 355 I CB -1.596 36.152 38.000 -0.421 0.000 1.400 355 I HN 0.257 nan 8.210 nan 0.000 0.464 356 Y N 1.680 121.955 120.300 -0.043 0.000 2.652 356 Y HA 0.292 4.843 4.550 0.003 0.000 0.344 356 Y C 1.746 177.654 175.900 0.013 0.000 1.254 356 Y CA 0.838 58.945 58.100 0.011 0.000 1.480 356 Y CB -0.169 38.315 38.460 0.040 0.000 1.345 356 Y HN 0.485 nan 8.280 nan 0.000 0.617 357 G N 0.964 109.896 108.800 0.220 0.000 2.269 357 G HA2 -0.314 3.648 3.960 0.003 0.000 0.277 357 G HA3 -0.314 3.648 3.960 0.003 0.000 0.277 357 G C 0.129 175.099 174.900 0.117 0.000 1.008 357 G CA 0.543 45.733 45.100 0.150 0.000 0.774 357 G HN 0.885 nan 8.290 nan 0.000 0.511 358 T N -2.374 112.232 114.554 0.087 0.000 2.862 358 T HA 0.754 5.106 4.350 0.003 0.000 0.276 358 T C 0.146 174.904 174.700 0.096 0.000 0.974 358 T CA 0.012 62.169 62.100 0.095 0.000 0.966 358 T CB 2.231 71.134 68.868 0.058 0.000 1.072 358 T HN 0.411 nan 8.240 nan 0.000 0.538 359 S N 0.161 115.935 115.700 0.124 0.000 2.570 359 S HA 0.611 5.083 4.470 0.003 0.000 0.286 359 S C 0.157 174.851 174.600 0.156 0.000 1.099 359 S CA -0.908 57.366 58.200 0.123 0.000 0.913 359 S CB 1.607 64.880 63.200 0.123 0.000 1.085 359 S HN 0.990 nan 8.310 nan 0.000 0.480 360 V N 0.930 120.932 119.914 0.147 0.000 3.139 360 V HA 0.394 4.516 4.120 0.003 0.000 0.307 360 V C 0.205 176.446 176.094 0.244 0.000 1.095 360 V CA -0.101 62.308 62.300 0.181 0.000 1.160 360 V CB 0.133 32.036 31.823 0.132 0.000 1.003 360 V HN 0.908 nan 8.190 nan 0.000 0.489 361 W N 1.947 123.279 121.300 0.053 0.000 2.342 361 W HA 0.441 5.103 4.660 0.003 0.000 0.530 361 W C 1.652 178.153 176.519 -0.030 0.000 1.880 361 W CA -0.275 57.071 57.345 0.001 0.000 2.052 361 W CB 0.797 30.239 29.460 -0.030 0.000 2.206 361 W HN 0.773 nan 8.180 nan 0.000 0.741 362 E N 0.400 120.031 120.200 -0.949 0.000 2.204 362 E HA -0.112 4.240 4.350 0.003 0.000 0.194 362 E C 0.120 176.428 176.600 -0.486 0.000 0.989 362 E CA 1.020 56.959 56.400 -0.769 0.000 0.824 362 E CB 0.008 29.055 29.700 -1.089 0.000 0.756 362 E HN 0.235 nan 8.360 nan 0.000 0.477 363 R N -0.706 119.542 120.500 -0.421 0.000 2.739 363 R HA 0.350 4.692 4.340 0.003 0.000 0.271 363 R C 0.651 177.056 176.300 0.175 0.000 1.010 363 R CA -0.424 55.603 56.100 -0.122 0.000 0.897 363 R CB 0.536 30.737 30.300 -0.165 0.000 1.236 363 R HN 0.055 nan 8.270 nan 0.000 0.466 364 C N -1.927 117.495 119.300 0.204 0.000 2.551 364 C HA 0.469 4.931 4.460 0.003 0.000 0.277 364 C C 0.580 175.778 174.990 0.347 0.000 1.349 364 C CA -0.140 59.047 59.018 0.282 0.000 1.750 364 C CB -0.752 27.082 27.740 0.157 0.000 2.058 364 C HN 0.619 nan 8.230 nan 0.000 0.518 365 C N 0.999 120.485 119.300 0.309 0.000 2.971 365 C HA 0.958 5.420 4.460 0.003 0.000 0.310 365 C C 0.213 175.351 174.990 0.247 0.000 1.285 365 C CA 0.406 59.539 59.018 0.193 0.000 1.593 365 C CB 1.036 28.820 27.740 0.072 0.000 2.076 365 C HN 0.948 nan 8.230 nan 0.000 0.472 366 A N 1.300 124.158 122.820 0.063 0.000 2.544 366 A HA 0.881 5.202 4.320 0.003 0.000 0.291 366 A C -1.787 175.749 177.584 -0.079 0.000 1.055 366 A CA -0.650 51.427 52.037 0.066 0.000 0.651 366 A CB 1.227 20.371 19.000 0.239 0.000 1.296 366 A HN 1.033 nan 8.150 nan 0.000 0.431 367 K N -0.541 119.830 120.400 -0.050 0.000 2.536 367 K HA 0.756 5.077 4.320 0.003 0.000 0.269 367 K C -0.460 176.122 176.600 -0.030 0.000 0.965 367 K CA -0.097 56.145 56.287 -0.076 0.000 0.860 367 K CB 1.693 34.162 32.500 -0.051 0.000 1.423 367 K HN 1.063 nan 8.250 nan 0.000 0.438 368 T N -1.560 112.988 114.554 -0.010 0.000 2.882 368 T HA 0.131 4.482 4.350 0.003 0.000 0.287 368 T C 1.059 175.784 174.700 0.041 0.000 1.014 368 T CA -0.472 61.660 62.100 0.052 0.000 1.049 368 T CB 1.223 70.162 68.868 0.119 0.000 1.001 368 T HN 0.729 nan 8.240 nan 0.000 0.525 369 E N 0.938 121.169 120.200 0.052 0.000 2.136 369 E HA -0.230 4.122 4.350 0.003 0.000 0.202 369 E C 0.845 177.463 176.600 0.030 0.000 1.019 369 E CA 1.894 58.318 56.400 0.040 0.000 0.819 369 E CB -0.118 29.608 29.700 0.044 0.000 0.739 369 E HN 0.896 nan 8.360 nan 0.000 0.458 370 D N -1.586 118.834 120.400 0.034 0.000 2.561 370 D HA 0.133 4.775 4.640 0.003 0.000 0.232 370 D C 0.815 177.125 176.300 0.017 0.000 1.198 370 D CA 0.430 54.444 54.000 0.024 0.000 0.826 370 D CB 0.209 41.025 40.800 0.026 0.000 0.992 370 D HN 0.198 nan 8.370 nan 0.000 0.490 371 G N -0.190 108.617 108.800 0.011 0.000 2.155 371 G HA2 -0.300 3.662 3.960 0.003 0.000 0.257 371 G HA3 -0.300 3.662 3.960 0.003 0.000 0.257 371 G C 0.399 175.286 174.900 -0.021 0.000 0.983 371 G CA 0.465 45.561 45.100 -0.007 0.000 0.676 371 G HN 0.469 nan 8.290 nan 0.000 0.528 372 T N 1.756 116.310 114.554 -0.000 0.000 2.870 372 T HA 0.400 4.752 4.350 0.003 0.000 0.300 372 T C 0.491 175.141 174.700 -0.083 0.000 0.989 372 T CA -0.074 62.017 62.100 -0.014 0.000 1.139 372 T CB 1.326 70.245 68.868 0.085 0.000 0.920 372 T HN 0.277 nan 8.240 nan 0.000 0.537 373 E N 2.114 122.222 120.200 -0.154 0.000 2.373 373 E HA 0.401 4.753 4.350 0.003 0.000 0.263 373 E C -0.211 176.202 176.600 -0.311 0.000 1.073 373 E CA -0.146 56.129 56.400 -0.209 0.000 0.894 373 E CB 1.223 30.793 29.700 -0.216 0.000 1.008 373 E HN 0.499 nan 8.360 nan 0.000 0.420 374 I N 2.354 122.701 120.570 -0.372 0.000 2.569 374 I HA 0.262 4.434 4.170 0.003 0.000 0.290 374 I C -0.367 175.413 176.117 -0.561 0.000 1.088 374 I CA -0.785 60.157 61.300 -0.597 0.000 1.047 374 I CB 1.632 39.144 38.000 -0.813 0.000 1.237 374 I HN 0.043 nan 8.210 nan 0.000 0.421 375 R N 5.050 125.209 120.500 -0.568 0.000 2.637 375 R HA 0.632 4.973 4.340 0.003 0.000 0.291 375 R C -1.273 174.722 176.300 -0.508 0.000 0.963 375 R CA -0.793 55.069 56.100 -0.397 0.000 0.901 375 R CB 1.648 31.831 30.300 -0.195 0.000 1.160 375 R HN 0.335 nan 8.270 nan 0.000 0.457 376 F N -0.001 119.970 119.950 0.034 0.000 2.483 376 F HA 0.611 5.139 4.527 0.003 0.000 0.329 376 F C 0.934 176.796 175.800 0.103 0.000 1.064 376 F CA -0.395 57.644 58.000 0.065 0.000 0.986 376 F CB 2.146 41.269 39.000 0.206 0.000 1.218 376 F HN 0.467 nan 8.300 nan 0.000 0.484 377 T N -0.823 113.927 114.554 0.326 0.000 2.853 377 T HA 0.550 4.902 4.350 0.003 0.000 0.311 377 T C -1.201 173.667 174.700 0.280 0.000 1.307 377 T CA -1.127 61.134 62.100 0.268 0.000 1.019 377 T CB 2.314 71.279 68.868 0.161 0.000 1.264 377 T HN 0.815 nan 8.240 nan 0.000 0.497 378 R N 0.237 120.889 120.500 0.255 0.000 2.873 378 R HA 0.767 5.109 4.340 0.003 0.000 0.264 378 R C -1.358 175.083 176.300 0.236 0.000 1.026 378 R CA -0.957 55.258 56.100 0.193 0.000 1.002 378 R CB 1.538 31.962 30.300 0.206 0.000 1.174 378 R HN 0.803 nan 8.270 nan 0.000 0.488 379 K N 2.986 123.490 120.400 0.174 0.000 2.805 379 K HA 0.219 4.541 4.320 0.003 0.000 0.276 379 K C -0.851 175.806 176.600 0.095 0.000 1.209 379 K CA -0.525 55.875 56.287 0.188 0.000 1.065 379 K CB 0.226 32.932 32.500 0.343 0.000 1.363 379 K HN 0.903 nan 8.250 nan 0.000 0.546 380 C N 0.371 119.723 119.300 0.087 0.000 0.175 380 C HA -0.363 4.099 4.460 0.003 0.000 0.017 380 C C 1.952 176.965 174.990 0.039 0.000 0.172 380 C CA 1.487 60.541 59.018 0.061 0.000 0.499 380 C CB -1.500 26.269 27.740 0.050 0.000 3.212 380 C HN 1.037 nan 8.230 nan 0.000 1.118 381 N N 1.187 119.892 118.700 0.010 0.000 2.376 381 N HA 0.008 4.750 4.740 0.003 0.000 0.177 381 N C 0.241 175.696 175.510 -0.092 0.000 1.024 381 N CA 0.338 53.377 53.050 -0.018 0.000 0.893 381 N CB -0.188 38.291 38.487 -0.013 0.000 0.980 381 N HN 0.696 nan 8.380 nan 0.000 0.439 382 R N 1.358 121.784 120.500 -0.123 0.000 2.404 382 R HA 0.219 4.561 4.340 0.003 0.000 0.315 382 R C -0.529 175.539 176.300 -0.386 0.000 1.032 382 R CA 0.199 56.131 56.100 -0.281 0.000 0.992 382 R CB 0.495 30.599 30.300 -0.327 0.000 0.959 382 R HN 0.276 nan 8.270 nan 0.000 0.428 383 I N 4.714 125.008 120.570 -0.461 0.000 2.359 383 I HA 0.207 4.379 4.170 0.003 0.000 0.284 383 I C -0.388 175.485 176.117 -0.406 0.000 1.018 383 I CA -0.661 60.355 61.300 -0.474 0.000 1.173 383 I CB 0.637 38.218 38.000 -0.698 0.000 1.326 383 I HN 0.380 nan 8.210 nan 0.000 0.462 384 F N 5.696 125.590 119.950 -0.094 0.000 2.427 384 F HA 0.295 4.824 4.527 0.003 0.000 0.352 384 F C 0.390 176.166 175.800 -0.041 0.000 1.100 384 F CA -0.518 57.447 58.000 -0.058 0.000 1.191 384 F CB 0.924 39.872 39.000 -0.088 0.000 1.128 384 F HN 0.062 nan 8.300 nan 0.000 0.533 385 V N 5.661 125.638 119.914 0.104 0.000 2.357 385 V HA 0.383 4.505 4.120 0.003 0.000 0.284 385 V C 0.002 176.055 176.094 -0.067 0.000 1.018 385 V CA -0.676 61.581 62.300 -0.071 0.000 0.841 385 V CB 1.164 32.978 31.823 -0.016 0.000 0.991 385 V HN 0.524 nan 8.190 nan 0.000 0.437 386 I N 5.133 125.558 120.570 -0.242 0.000 2.382 386 I HA 0.446 4.618 4.170 0.003 0.000 0.286 386 I C -0.783 175.187 176.117 -0.244 0.000 1.002 386 I CA -0.332 60.899 61.300 -0.116 0.000 1.135 386 I CB 1.437 39.380 38.000 -0.095 0.000 1.288 386 I HN 0.372 nan 8.210 nan 0.000 0.448 387 F N 5.857 125.708 119.950 -0.165 0.000 2.410 387 F HA 0.308 4.837 4.527 0.003 0.000 0.348 387 F C 0.542 176.216 175.800 -0.209 0.000 1.106 387 F CA -0.531 57.366 58.000 -0.172 0.000 1.163 387 F CB 0.839 39.781 39.000 -0.096 0.000 1.129 387 F HN 0.268 nan 8.300 nan 0.000 0.516 388 L N 4.441 125.520 121.223 -0.238 0.000 2.384 388 L HA 0.492 4.834 4.340 0.003 0.000 0.258 388 L C 0.606 177.203 176.870 -0.455 0.000 1.266 388 L CA -0.138 54.317 54.840 -0.642 0.000 1.162 388 L CB -1.068 40.379 42.059 -1.019 0.000 1.375 388 L HN 0.894 nan 8.230 nan 0.000 0.420 389 G N 2.185 111.017 108.800 0.053 0.000 2.381 389 G HA2 -0.024 3.938 3.960 0.003 0.000 0.672 389 G HA3 -0.024 3.938 3.960 0.003 0.000 0.672 389 G C -1.057 173.916 174.900 0.123 0.000 1.324 389 G CA -1.072 44.142 45.100 0.191 0.000 0.975 389 G HN 0.199 nan 8.290 nan 0.000 0.593 390 I N 1.572 122.194 120.570 0.086 0.000 2.354 390 I HA 0.313 4.484 4.170 0.003 0.000 0.286 390 I C -1.982 174.131 176.117 -0.007 0.000 1.007 390 I CA -1.773 59.539 61.300 0.021 0.000 1.167 390 I CB 1.631 39.652 38.000 0.036 0.000 1.320 390 I HN 0.189 nan 8.210 nan 0.000 0.458 391 P HA 0.011 nan 4.420 nan 0.000 0.265 391 P C 1.036 178.315 177.300 -0.034 0.000 1.187 391 P CA 0.065 63.139 63.100 -0.043 0.000 0.766 391 P CB 0.661 32.301 31.700 -0.100 0.000 0.820 392 T N -0.540 114.007 114.554 -0.011 0.000 2.851 392 T HA 0.052 4.404 4.350 0.003 0.000 0.262 392 T C 1.251 175.944 174.700 -0.012 0.000 1.043 392 T CA 0.685 62.781 62.100 -0.007 0.000 1.140 392 T CB -0.882 67.987 68.868 0.002 0.000 0.872 392 T HN 0.441 nan 8.240 nan 0.000 0.446 393 G N 0.364 109.159 108.800 -0.010 0.000 2.479 393 G HA2 0.337 4.299 3.960 0.003 0.000 0.275 393 G HA3 0.337 4.299 3.960 0.003 0.000 0.275 393 G C 0.409 175.298 174.900 -0.018 0.000 1.421 393 G CA -0.164 44.932 45.100 -0.008 0.000 1.059 393 G HN 0.471 nan 8.290 nan 0.000 0.535 394 E N -1.506 118.688 120.200 -0.010 0.000 2.444 394 E HA 0.071 4.423 4.350 0.003 0.000 0.209 394 E C 0.580 177.181 176.600 0.002 0.000 0.806 394 E CA -0.268 56.124 56.400 -0.014 0.000 1.240 394 E CB 0.621 30.315 29.700 -0.010 0.000 1.238 394 E HN 0.282 nan 8.360 nan 0.000 0.591 395 K N 2.138 122.547 120.400 0.014 0.000 2.312 395 K HA 0.311 4.633 4.320 0.003 0.000 0.287 395 K C -0.817 175.807 176.600 0.040 0.000 1.062 395 K CA 0.015 56.321 56.287 0.031 0.000 0.934 395 K CB 0.467 32.986 32.500 0.031 0.000 1.027 395 K HN -0.025 nan 8.250 nan 0.000 0.478 396 I N 4.755 125.362 120.570 0.061 0.000 2.406 396 I HA 0.205 4.377 4.170 0.003 0.000 0.290 396 I C -0.756 175.435 176.117 0.122 0.000 0.999 396 I CA -1.141 60.213 61.300 0.090 0.000 1.124 396 I CB 2.050 40.099 38.000 0.081 0.000 1.289 396 I HN 0.226 nan 8.210 nan 0.000 0.441 397 V N 7.069 127.053 119.914 0.117 0.000 2.384 397 V HA 0.452 4.574 4.120 0.003 0.000 0.287 397 V C 0.047 176.213 176.094 0.119 0.000 1.020 397 V CA -0.550 61.816 62.300 0.111 0.000 0.850 397 V CB 1.578 33.449 31.823 0.079 0.000 0.987 397 V HN 0.474 nan 8.190 nan 0.000 0.436 398 I N 4.138 124.783 120.570 0.124 0.000 2.307 398 I HA 0.332 4.504 4.170 0.003 0.000 0.289 398 I C 0.523 176.694 176.117 0.089 0.000 1.021 398 I CA -0.326 61.037 61.300 0.104 0.000 1.224 398 I CB 1.027 39.099 38.000 0.121 0.000 1.376 398 I HN 0.684 nan 8.210 nan 0.000 0.470 399 E N 5.856 126.096 120.200 0.067 0.000 2.373 399 E HA 0.053 4.405 4.350 0.003 0.000 0.267 399 E C -0.652 175.988 176.600 0.066 0.000 1.032 399 E CA -0.346 56.089 56.400 0.058 0.000 0.889 399 E CB 0.407 30.131 29.700 0.040 0.000 0.984 399 E HN 0.466 nan 8.360 nan 0.000 0.425 400 D N 1.453 121.887 120.400 0.058 0.000 2.927 400 D HA -0.193 4.449 4.640 0.003 0.000 0.236 400 D C -1.060 175.282 176.300 0.071 0.000 1.163 400 D CA 0.776 54.808 54.000 0.053 0.000 0.801 400 D CB -0.728 40.096 40.800 0.039 0.000 0.975 400 D HN 0.191 nan 8.370 nan 0.000 0.413 401 L N 0.551 121.824 121.223 0.083 0.000 2.949 401 L HA 0.280 4.622 4.340 0.003 0.000 0.258 401 L C -1.208 175.726 176.870 0.106 0.000 0.941 401 L CA -0.379 54.523 54.840 0.103 0.000 1.053 401 L CB 1.159 43.316 42.059 0.162 0.000 1.550 401 L HN 0.056 nan 8.230 nan 0.000 0.493 402 N N 4.227 122.982 118.700 0.092 0.000 2.485 402 N HA 0.806 5.547 4.740 0.003 0.000 0.280 402 N C -1.390 174.190 175.510 0.115 0.000 1.205 402 N CA -0.887 52.225 53.050 0.103 0.000 0.959 402 N CB 1.566 40.102 38.487 0.082 0.000 1.206 402 N HN 0.464 nan 8.380 nan 0.000 0.545 403 L N 0.357 121.658 121.223 0.130 0.000 2.388 403 L HA 0.402 4.744 4.340 0.003 0.000 0.264 403 L C -0.384 176.569 176.870 0.138 0.000 0.998 403 L CA -0.574 54.329 54.840 0.105 0.000 0.817 403 L CB 2.126 44.194 42.059 0.015 0.000 1.338 403 L HN 0.619 nan 8.230 nan 0.000 0.414 404 S N -0.194 115.571 115.700 0.108 0.000 2.422 404 S HA 0.527 4.999 4.470 0.003 0.000 0.226 404 S C 0.163 174.818 174.600 0.092 0.000 1.242 404 S CA 0.055 58.319 58.200 0.106 0.000 1.231 404 S CB 1.158 64.407 63.200 0.082 0.000 1.067 404 S HN 0.693 nan 8.310 nan 0.000 0.462 405 A N 1.379 124.264 122.820 0.109 0.000 2.016 405 A HA 0.788 5.109 4.320 0.003 0.000 0.202 405 A C 1.752 179.436 177.584 0.167 0.000 1.632 405 A CA 0.675 52.754 52.037 0.070 0.000 0.891 405 A CB -0.718 18.245 19.000 -0.062 0.000 1.103 405 A HN 1.671 nan 8.150 nan 0.000 0.547 406 G N -1.488 107.560 108.800 0.413 0.000 2.336 406 G HA2 -0.199 3.763 3.960 0.003 0.000 0.233 406 G HA3 -0.199 3.763 3.960 0.003 0.000 0.233 406 G C 0.587 175.794 174.900 0.512 0.000 1.053 406 G CA 1.045 46.429 45.100 0.474 0.000 0.625 406 G HN 1.534 nan 8.290 nan 0.000 0.511 407 T N 1.055 115.760 114.554 0.251 0.000 3.064 407 T HA 0.561 4.913 4.350 0.003 0.000 0.367 407 T C -0.433 174.266 174.700 -0.001 0.000 1.202 407 T CA 0.013 62.219 62.100 0.176 0.000 1.133 407 T CB 0.778 69.702 68.868 0.093 0.000 1.074 407 T HN 0.679 nan 8.240 nan 0.000 0.519 408 V N 6.833 126.713 119.914 -0.056 0.000 2.364 408 V HA 0.558 4.679 4.120 0.003 0.000 0.272 408 V C 0.572 176.676 176.094 0.017 0.000 1.036 408 V CA -0.631 61.578 62.300 -0.153 0.000 0.880 408 V CB 0.929 32.536 31.823 -0.360 0.000 0.991 408 V HN 0.713 nan 8.190 nan 0.000 0.460 409 R N 1.851 122.362 120.500 0.018 0.000 2.873 409 R HA 0.466 4.808 4.340 0.003 0.000 0.264 409 R C -0.425 175.947 176.300 0.119 0.000 1.026 409 R CA -0.907 55.234 56.100 0.069 0.000 1.002 409 R CB 1.701 32.021 30.300 0.034 0.000 1.174 409 R HN 0.788 nan 8.270 nan 0.000 0.488 410 H N 2.755 121.858 119.070 0.055 0.000 2.652 410 H HA 0.011 4.569 4.556 0.003 0.000 0.298 410 H C 0.391 175.784 175.328 0.108 0.000 1.076 410 H CA -0.059 56.044 56.048 0.091 0.000 1.360 410 H CB 0.593 30.389 29.762 0.057 0.000 1.421 410 H HN 0.623 nan 8.280 nan 0.000 0.464 411 F N 5.123 124.904 119.950 -0.281 0.000 2.063 411 F HA -0.301 4.227 4.527 0.003 0.000 0.298 411 F C 1.867 177.557 175.800 -0.183 0.000 1.109 411 F CA 1.799 59.709 58.000 -0.151 0.000 1.212 411 F CB -0.138 38.864 39.000 0.004 0.000 0.973 411 F HN 0.542 nan 8.300 nan 0.000 0.480 412 L N 0.136 121.143 121.223 -0.361 0.000 2.376 412 L HA -0.033 4.308 4.340 0.003 0.000 0.219 412 L C 2.091 178.870 176.870 -0.152 0.000 1.133 412 L CA 2.148 56.811 54.840 -0.295 0.000 0.816 412 L CB -0.810 41.218 42.059 -0.052 0.000 0.933 412 L HN 0.510 nan 8.230 nan 0.000 0.449 413 T N -6.483 108.097 114.554 0.042 0.000 2.955 413 T HA 0.360 4.712 4.350 0.003 0.000 0.251 413 T C 1.498 176.208 174.700 0.016 0.000 1.002 413 T CA 0.369 62.521 62.100 0.087 0.000 0.970 413 T CB 0.343 69.331 68.868 0.199 0.000 1.091 413 T HN 0.349 nan 8.240 nan 0.000 0.495 414 G N 1.704 110.505 108.800 0.001 0.000 2.184 414 G HA2 -0.240 3.722 3.960 0.003 0.000 0.264 414 G HA3 -0.240 3.722 3.960 0.003 0.000 0.264 414 G C -0.087 174.835 174.900 0.036 0.000 0.975 414 G CA 0.120 45.207 45.100 -0.023 0.000 0.642 414 G HN 0.603 nan 8.290 nan 0.000 0.536 415 E N 1.049 121.299 120.200 0.082 0.000 2.406 415 E HA 0.124 4.476 4.350 0.003 0.000 0.258 415 E C 1.106 177.754 176.600 0.078 0.000 1.043 415 E CA -0.144 56.293 56.400 0.063 0.000 0.929 415 E CB 0.530 30.252 29.700 0.037 0.000 0.969 415 E HN 0.531 nan 8.360 nan 0.000 0.462 416 R N 3.065 123.600 120.500 0.059 0.000 2.697 416 R HA 0.089 4.430 4.340 0.003 0.000 0.265 416 R C -0.245 176.108 176.300 0.088 0.000 1.009 416 R CA 0.318 56.463 56.100 0.075 0.000 1.099 416 R CB 0.364 30.701 30.300 0.062 0.000 0.965 416 R HN 0.384 nan 8.270 nan 0.000 0.428 417 L N 0.959 122.257 121.223 0.126 0.000 2.327 417 L HA 0.398 4.739 4.340 0.003 0.000 0.258 417 L C -0.346 176.640 176.870 0.194 0.000 1.024 417 L CA -0.961 53.959 54.840 0.134 0.000 0.825 417 L CB 2.038 44.180 42.059 0.138 0.000 1.386 417 L HN 0.518 nan 8.230 nan 0.000 0.417 418 S N 0.943 116.734 115.700 0.152 0.000 2.499 418 S HA 0.781 5.253 4.470 0.003 0.000 0.279 418 S C -0.942 173.787 174.600 0.215 0.000 1.219 418 S CA -0.377 57.897 58.200 0.124 0.000 1.062 418 S CB 0.230 63.458 63.200 0.047 0.000 0.978 418 S HN 0.435 nan 8.310 nan 0.000 0.489 419 F N 2.359 122.329 119.950 0.034 0.000 2.678 419 F HA 0.810 5.338 4.527 0.003 0.000 0.308 419 F C -1.314 174.508 175.800 0.037 0.000 1.118 419 F CA -1.104 56.922 58.000 0.042 0.000 0.959 419 F CB 0.942 39.975 39.000 0.054 0.000 1.305 419 F HN 0.627 nan 8.300 nan 0.000 0.443 420 K N 1.104 121.533 120.400 0.049 0.000 2.575 420 K HA 0.475 4.797 4.320 0.003 0.000 0.279 420 K C -2.041 174.641 176.600 0.136 0.000 0.969 420 K CA -1.056 55.211 56.287 -0.032 0.000 0.868 420 K CB 1.675 34.126 32.500 -0.081 0.000 1.457 420 K HN 0.578 nan 8.250 nan 0.000 0.426 421 N N 1.493 120.261 118.700 0.113 0.000 2.401 421 N HA 0.137 4.878 4.740 0.003 0.000 0.255 421 N C -0.756 174.797 175.510 0.071 0.000 1.110 421 N CA -0.348 52.771 53.050 0.115 0.000 0.949 421 N CB 1.462 40.014 38.487 0.109 0.000 1.110 421 N HN 0.362 nan 8.380 nan 0.000 0.490 422 V N 2.151 122.109 119.914 0.074 0.000 2.154 422 V HA 0.369 4.491 4.120 0.003 0.000 0.265 422 V C 1.169 177.292 176.094 0.049 0.000 1.293 422 V CA -0.176 62.156 62.300 0.053 0.000 1.205 422 V CB -0.466 31.391 31.823 0.056 0.000 1.306 422 V HN 0.969 nan 8.190 nan 0.000 0.479 423 G N 4.223 113.049 108.800 0.043 0.000 2.525 423 G HA2 -0.284 3.678 3.960 0.003 0.000 0.248 423 G HA3 -0.284 3.678 3.960 0.003 0.000 0.248 423 G C 0.601 175.527 174.900 0.043 0.000 1.238 423 G CA 0.193 45.315 45.100 0.037 0.000 0.926 423 G HN 0.765 nan 8.290 nan 0.000 0.574 424 K N 0.789 121.211 120.400 0.037 0.000 2.585 424 K HA 0.106 4.428 4.320 0.003 0.000 0.194 424 K C 0.592 177.223 176.600 0.052 0.000 1.037 424 K CA 1.330 57.640 56.287 0.039 0.000 0.964 424 K CB -0.178 32.339 32.500 0.029 0.000 0.787 424 K HN 0.353 nan 8.250 nan 0.000 0.488 425 N N 0.410 119.146 118.700 0.061 0.000 2.457 425 N HA 0.491 5.233 4.740 0.003 0.000 0.290 425 N C -1.706 173.863 175.510 0.098 0.000 1.232 425 N CA -0.903 52.193 53.050 0.077 0.000 0.852 425 N CB 1.458 39.987 38.487 0.070 0.000 1.313 425 N HN 0.059 nan 8.380 nan 0.000 0.522 426 L N -0.374 120.919 121.223 0.117 0.000 2.386 426 L HA 0.554 4.896 4.340 0.003 0.000 0.271 426 L C -0.894 176.067 176.870 0.153 0.000 0.993 426 L CA -0.327 54.603 54.840 0.151 0.000 0.819 426 L CB 1.634 43.786 42.059 0.155 0.000 1.294 426 L HN 0.520 nan 8.230 nan 0.000 0.414 427 E N 4.916 125.220 120.200 0.174 0.000 2.234 427 E HA 0.649 5.001 4.350 0.003 0.000 0.266 427 E C -1.588 175.132 176.600 0.198 0.000 0.877 427 E CA -0.581 55.912 56.400 0.155 0.000 0.758 427 E CB 1.614 31.381 29.700 0.112 0.000 1.170 427 E HN 0.629 nan 8.360 nan 0.000 0.415 428 I N 1.683 122.358 120.570 0.175 0.000 2.865 428 I HA 0.337 4.509 4.170 0.003 0.000 0.302 428 I C -0.618 175.569 176.117 0.118 0.000 1.140 428 I CA -0.937 60.475 61.300 0.187 0.000 1.021 428 I CB 2.598 40.711 38.000 0.187 0.000 1.233 428 I HN 0.351 nan 8.210 nan 0.000 0.427 429 T N 3.863 118.479 114.554 0.102 0.000 2.842 429 T HA 0.414 4.766 4.350 0.003 0.000 0.308 429 T C -0.372 174.349 174.700 0.035 0.000 1.041 429 T CA -0.388 61.745 62.100 0.055 0.000 0.964 429 T CB 1.173 70.067 68.868 0.043 0.000 0.972 429 T HN 0.213 nan 8.240 nan 0.000 0.460 430 V N 6.871 126.787 119.914 0.004 0.000 2.370 430 V HA 0.321 4.442 4.120 0.003 0.000 0.279 430 V C -2.222 173.845 176.094 -0.045 0.000 1.029 430 V CA -2.309 59.977 62.300 -0.024 0.000 0.870 430 V CB 1.128 32.921 31.823 -0.051 0.000 0.984 430 V HN 0.608 nan 8.190 nan 0.000 0.451 431 P HA 0.124 nan 4.420 nan 0.000 0.271 431 P C 0.666 177.920 177.300 -0.076 0.000 1.220 431 P CA -0.178 62.886 63.100 -0.061 0.000 0.768 431 P CB 0.636 32.295 31.700 -0.069 0.000 0.848 432 K N 4.779 125.148 120.400 -0.051 0.000 2.281 432 K HA -0.211 4.111 4.320 0.003 0.000 0.203 432 K C 1.467 178.036 176.600 -0.051 0.000 1.046 432 K CA 1.519 57.779 56.287 -0.045 0.000 0.938 432 K CB 0.015 32.498 32.500 -0.027 0.000 0.737 432 K HN 0.349 nan 8.250 nan 0.000 0.458 433 K N 0.278 120.642 120.400 -0.060 0.000 2.097 433 K HA -0.158 4.164 4.320 0.003 0.000 0.206 433 K C 1.935 178.485 176.600 -0.083 0.000 1.049 433 K CA 1.437 57.690 56.287 -0.057 0.000 0.933 433 K CB -0.369 32.099 32.500 -0.054 0.000 0.717 433 K HN 0.127 nan 8.250 nan 0.000 0.442 434 L N 1.256 122.381 121.223 -0.163 0.000 2.005 434 L HA -0.106 4.236 4.340 0.003 0.000 0.207 434 L C 2.590 179.384 176.870 -0.128 0.000 1.072 434 L CA 0.960 55.609 54.840 -0.319 0.000 0.744 434 L CB -0.650 40.995 42.059 -0.690 0.000 0.895 434 L HN 0.078 nan 8.230 nan 0.000 0.433 435 L N -0.137 121.038 121.223 -0.081 0.000 2.189 435 L HA -0.226 4.116 4.340 0.003 0.000 0.214 435 L C 2.487 179.378 176.870 0.035 0.000 1.097 435 L CA 1.201 56.042 54.840 0.002 0.000 0.764 435 L CB -0.565 41.475 42.059 -0.031 0.000 0.900 435 L HN 0.357 nan 8.230 nan 0.000 0.436 436 E N -0.717 119.492 120.200 0.015 0.000 2.427 436 E HA -0.106 4.245 4.350 0.003 0.000 0.196 436 E C 2.047 178.683 176.600 0.061 0.000 1.028 436 E CA 1.448 57.867 56.400 0.032 0.000 0.864 436 E CB -0.007 29.701 29.700 0.014 0.000 0.813 436 E HN 0.652 nan 8.360 nan 0.000 0.514 437 T N -0.993 113.610 114.554 0.081 0.000 2.978 437 T HA -0.033 4.319 4.350 0.003 0.000 0.262 437 T C 0.861 175.669 174.700 0.179 0.000 1.063 437 T CA 0.000 62.169 62.100 0.115 0.000 1.140 437 T CB 0.005 68.944 68.868 0.118 0.000 0.886 437 T HN -0.146 nan 8.240 nan 0.000 0.470 438 D N 1.704 122.250 120.400 0.243 0.000 2.423 438 D HA 0.191 4.833 4.640 0.003 0.000 0.238 438 D C 0.952 177.416 176.300 0.272 0.000 1.142 438 D CA 0.118 54.313 54.000 0.326 0.000 0.884 438 D CB 1.670 42.652 40.800 0.304 0.000 1.199 438 D HN 0.197 nan 8.370 nan 0.000 0.438 439 S N 1.090 117.014 115.700 0.373 0.000 2.291 439 S HA 0.023 4.495 4.470 0.003 0.000 0.185 439 S C 1.683 176.423 174.600 0.233 0.000 0.996 439 S CA 0.281 58.660 58.200 0.298 0.000 0.997 439 S CB -0.011 63.422 63.200 0.387 0.000 0.899 439 S HN 0.420 nan 8.310 nan 0.000 0.493 440 I N 1.218 121.958 120.570 0.283 0.000 3.941 440 I HA 0.196 4.368 4.170 0.003 0.000 0.321 440 I C 0.102 176.312 176.117 0.153 0.000 1.284 440 I CA 0.312 61.687 61.300 0.124 0.000 1.226 440 I CB 0.796 38.744 38.000 -0.087 0.000 1.045 440 I HN 0.406 nan 8.210 nan 0.000 0.420 441 T N -1.019 113.629 114.554 0.158 0.000 2.971 441 T HA 0.503 4.855 4.350 0.003 0.000 0.304 441 T C -0.790 173.936 174.700 0.042 0.000 1.038 441 T CA -0.754 61.417 62.100 0.117 0.000 1.007 441 T CB 1.760 70.713 68.868 0.141 0.000 1.055 441 T HN -0.075 nan 8.240 nan 0.000 0.451 442 L N 4.119 125.392 121.223 0.082 0.000 2.418 442 L HA 0.596 4.938 4.340 0.003 0.000 0.274 442 L C -0.802 176.152 176.870 0.140 0.000 1.135 442 L CA 0.007 54.869 54.840 0.037 0.000 0.870 442 L CB 0.215 42.116 42.059 -0.263 0.000 1.154 442 L HN 0.645 nan 8.230 nan 0.000 0.462 443 V N 7.058 127.045 119.914 0.122 0.000 2.384 443 V HA 0.457 4.578 4.120 0.003 0.000 0.287 443 V C 0.151 176.360 176.094 0.191 0.000 1.020 443 V CA -0.582 61.801 62.300 0.138 0.000 0.850 443 V CB 1.299 33.111 31.823 -0.018 0.000 0.987 443 V HN 0.657 nan 8.190 nan 0.000 0.436 444 L N 3.881 125.244 121.223 0.234 0.000 2.334 444 L HA 0.681 5.023 4.340 0.003 0.000 0.273 444 L C -0.106 176.858 176.870 0.156 0.000 1.013 444 L CA -0.494 54.465 54.840 0.199 0.000 0.816 444 L CB 2.174 44.365 42.059 0.219 0.000 1.278 444 L HN 0.683 nan 8.230 nan 0.000 0.431 445 E N 1.886 122.145 120.200 0.098 0.000 2.165 445 E HA 0.675 5.027 4.350 0.003 0.000 0.266 445 E C -1.419 175.099 176.600 -0.137 0.000 0.889 445 E CA -0.575 55.792 56.400 -0.055 0.000 0.756 445 E CB 1.827 31.547 29.700 0.032 0.000 1.131 445 E HN 0.691 nan 8.360 nan 0.000 0.411 446 A N 3.247 125.927 122.820 -0.232 0.000 2.330 446 A HA 0.676 4.997 4.320 0.003 0.000 0.329 446 A C -1.012 176.430 177.584 -0.236 0.000 1.135 446 A CA -0.675 51.222 52.037 -0.235 0.000 0.817 446 A CB 1.828 20.657 19.000 -0.285 0.000 1.269 446 A HN 0.423 nan 8.150 nan 0.000 0.469 447 V N 3.342 123.154 119.914 -0.169 0.000 2.454 447 V HA 0.218 4.340 4.120 0.003 0.000 0.267 447 V C 0.063 176.113 176.094 -0.073 0.000 0.993 447 V CA -0.604 61.623 62.300 -0.123 0.000 0.836 447 V CB 0.767 32.539 31.823 -0.085 0.000 1.055 447 V HN 1.056 nan 8.190 nan 0.000 0.452 448 E N 0.000 120.156 120.200 -0.074 0.000 2.725 448 E HA 0.000 4.352 4.350 0.003 0.000 0.291 448 E CA 0.000 56.389 56.400 -0.017 0.000 0.976 448 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 448 E HN 0.000 nan 8.360 nan 0.000 0.440