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 1epl_1_E DATA FIRST_RESID -2 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVDGQTIYT PSKSTAKLLS GATWSISYGD GSSSGDVYTD TVSVGGLTVT DATA SEQUENCE GQAVESAKKV SSSFTEDSTI DGLLGLAFST LNTVSPQQKT FFDNAKASLD DATA SEQUENCE SPVFTADLGY HAXXPGTYNF GFIDTTAYTG SITYTASTKQ GFWEWTSTGY DATA SEQUENCE AVGSGFSTSI XXXDGIADTG TTLLYLPATV VSAYWAQVSG KSSSSVGGYV DATA SEQUENCE FPcSATLPSF TFGVGSARIV IPGDYIDFGP ISTGScFGGI QSXXXXSAGI DATA SEQUENCE GINIFGDVAL KAAFVVFNGA TPTLGFASK 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.677 174.600 0.129 0.000 1.055 -2 S CA 0.000 58.243 58.200 0.071 0.000 1.107 -2 S CB 0.000 63.233 63.200 0.055 0.000 0.593 -1 T N 0.362 114.997 114.554 0.135 0.000 2.888 -1 T HA 0.976 5.309 4.350 -0.027 0.000 0.288 -1 T C 0.222 175.087 174.700 0.276 0.000 1.063 -1 T CA -0.637 61.613 62.100 0.250 0.000 1.010 -1 T CB 1.527 70.470 68.868 0.124 0.000 1.214 -1 T HN 1.839 nan 8.240 nan 0.000 0.533 0 G N 0.270 109.335 108.800 0.442 0.000 2.684 0 G HA2 0.538 4.482 3.960 -0.027 0.000 0.289 0 G HA3 0.538 4.482 3.960 -0.027 0.000 0.289 0 G C -1.226 174.009 174.900 0.557 0.000 1.416 0 G CA -0.803 44.549 45.100 0.420 0.000 1.235 0 G HN 0.812 nan 8.290 nan 0.000 0.576 1 S N 0.050 115.999 115.700 0.415 0.000 2.473 1 S HA 0.857 5.311 4.470 -0.027 0.000 0.307 1 S C -0.015 174.740 174.600 0.258 0.000 1.094 1 S CA -0.546 57.878 58.200 0.373 0.000 1.070 1 S CB 1.967 65.381 63.200 0.356 0.000 1.019 1 S HN 1.432 nan 8.310 nan 0.000 0.480 2 A N 2.239 125.206 122.820 0.245 0.000 2.371 2 A HA 0.760 5.064 4.320 -0.027 0.000 0.311 2 A C 0.020 177.661 177.584 0.095 0.000 1.068 2 A CA -0.749 51.370 52.037 0.136 0.000 0.744 2 A CB 0.841 19.895 19.000 0.090 0.000 1.239 2 A HN 0.596 nan 8.150 nan 0.000 0.435 3 T N 1.926 116.511 114.554 0.052 0.000 2.870 3 T HA 0.408 4.741 4.350 -0.027 0.000 0.300 3 T C 0.324 175.026 174.700 0.003 0.000 0.989 3 T CA 0.737 62.854 62.100 0.029 0.000 1.139 3 T CB 0.475 69.359 68.868 0.026 0.000 0.920 3 T HN 0.725 nan 8.240 nan 0.000 0.537 4 T N 2.812 117.373 114.554 0.012 0.000 2.829 4 T HA 0.565 4.898 4.350 -0.027 0.000 0.280 4 T C -0.704 174.056 174.700 0.100 0.000 0.999 4 T CA -0.542 61.577 62.100 0.032 0.000 0.983 4 T CB 0.904 69.821 68.868 0.081 0.000 0.968 4 T HN 0.539 nan 8.240 nan 0.000 0.446 5 T N 7.174 121.801 114.554 0.122 0.000 2.841 5 T HA 0.547 4.881 4.350 -0.027 0.000 0.285 5 T C -2.750 171.984 174.700 0.057 0.000 0.991 5 T CA -1.093 61.062 62.100 0.092 0.000 0.966 5 T CB 1.761 70.641 68.868 0.020 0.000 0.962 5 T HN 0.402 nan 8.240 nan 0.000 0.438 6 P HA 0.220 nan 4.420 nan 0.000 0.269 6 P C 1.073 178.247 177.300 -0.211 0.000 1.209 6 P CA -0.469 62.411 63.100 -0.366 0.000 0.776 6 P CB 0.436 31.907 31.700 -0.382 0.000 0.876 7 I N -1.030 119.414 120.570 -0.210 0.000 3.059 7 I HA 0.085 4.238 4.170 -0.027 0.000 0.270 7 I C -0.155 175.893 176.117 -0.115 0.000 1.238 7 I CA 0.658 61.886 61.300 -0.121 0.000 1.478 7 I CB -0.356 37.592 38.000 -0.086 0.000 1.097 7 I HN 0.202 nan 8.210 nan 0.000 0.455 8 D N -0.392 119.920 120.400 -0.146 0.000 2.692 8 D HA 0.132 4.755 4.640 -0.027 0.000 0.303 8 D C 0.402 176.595 176.300 -0.178 0.000 1.278 8 D CA -0.017 53.905 54.000 -0.131 0.000 0.852 8 D CB 0.669 41.414 40.800 -0.092 0.000 1.375 8 D HN -0.055 nan 8.370 nan 0.000 0.453 9 S N -1.044 114.541 115.700 -0.193 0.000 2.561 9 S HA 0.035 4.488 4.470 -0.027 0.000 0.225 9 S C 1.432 175.809 174.600 -0.372 0.000 0.977 9 S CA 0.040 58.046 58.200 -0.323 0.000 0.926 9 S CB -0.427 62.595 63.200 -0.297 0.000 0.769 9 S HN 0.488 nan 8.310 nan 0.000 0.533 10 L N 0.861 121.976 121.223 -0.180 0.000 2.567 10 L HA 0.137 4.461 4.340 -0.027 0.000 0.225 10 L C -0.268 176.577 176.870 -0.041 0.000 1.119 10 L CA 0.131 54.919 54.840 -0.087 0.000 0.871 10 L CB -0.541 41.554 42.059 0.060 0.000 1.036 10 L HN 0.163 nan 8.230 nan 0.000 0.459 11 D N 0.639 120.978 120.400 -0.102 0.000 2.689 11 D HA -0.218 4.406 4.640 -0.027 0.000 0.237 11 D C 0.797 177.077 176.300 -0.033 0.000 1.148 11 D CA 0.698 54.583 54.000 -0.192 0.000 0.656 11 D CB -0.748 40.016 40.800 -0.061 0.000 1.050 11 D HN 0.284 nan 8.370 nan 0.000 0.426 12 D N -0.656 119.753 120.400 0.015 0.000 2.178 12 D HA 0.032 4.655 4.640 -0.027 0.000 0.201 12 D C 1.067 177.404 176.300 0.062 0.000 0.980 12 D CA 1.831 55.896 54.000 0.108 0.000 0.842 12 D CB 0.307 41.144 40.800 0.063 0.000 0.948 12 D HN 0.584 nan 8.370 nan 0.000 0.472 13 A N -1.119 121.650 122.820 -0.085 0.000 2.586 13 A HA 0.550 4.853 4.320 -0.027 0.000 0.290 13 A C -1.963 175.472 177.584 -0.249 0.000 1.086 13 A CA -0.715 51.310 52.037 -0.020 0.000 0.665 13 A CB 0.740 19.770 19.000 0.050 0.000 1.279 13 A HN -0.008 nan 8.150 nan 0.000 0.423 14 Y N -0.012 120.325 120.300 0.062 0.000 2.361 14 Y HA 0.617 5.150 4.550 -0.028 0.000 0.337 14 Y C 0.197 176.097 175.900 -0.000 0.000 0.965 14 Y CA -0.585 57.537 58.100 0.036 0.000 1.091 14 Y CB 1.758 40.254 38.460 0.061 0.000 1.182 14 Y HN 0.720 nan 8.280 nan 0.000 0.450 15 I N -0.321 120.295 120.570 0.077 0.000 2.525 15 I HA 0.860 5.014 4.170 -0.027 0.000 0.301 15 I C -0.569 175.495 176.117 -0.088 0.000 0.992 15 I CA -0.655 60.635 61.300 -0.017 0.000 1.162 15 I CB 2.148 40.132 38.000 -0.027 0.000 1.332 15 I HN 0.423 nan 8.210 nan 0.000 0.458 16 T N 4.941 119.364 114.554 -0.218 0.000 2.848 16 T HA 0.488 4.822 4.350 -0.027 0.000 0.285 16 T C -2.736 171.843 174.700 -0.201 0.000 0.995 16 T CA -1.185 60.714 62.100 -0.335 0.000 0.970 16 T CB 1.830 70.126 68.868 -0.953 0.000 0.976 16 T HN 0.491 nan 8.240 nan 0.000 0.441 17 P HA 0.428 nan 4.420 nan 0.000 0.279 17 P C -0.946 176.316 177.300 -0.062 0.000 1.239 17 P CA -0.496 62.562 63.100 -0.071 0.000 0.789 17 P CB 1.297 32.971 31.700 -0.044 0.000 0.933 18 V N 3.211 123.092 119.914 -0.055 0.000 2.789 18 V HA 0.366 4.470 4.120 -0.027 0.000 0.311 18 V C -1.126 174.931 176.094 -0.063 0.000 1.073 18 V CA -0.727 61.529 62.300 -0.073 0.000 0.921 18 V CB 2.287 34.043 31.823 -0.111 0.000 1.009 18 V HN 0.311 nan 8.190 nan 0.000 0.426 19 Q N 5.234 125.003 119.800 -0.053 0.000 2.303 19 Q HA 0.653 4.976 4.340 -0.027 0.000 0.257 19 Q C -0.891 175.090 176.000 -0.032 0.000 0.941 19 Q CA 0.198 55.987 55.803 -0.024 0.000 0.931 19 Q CB 1.555 30.292 28.738 -0.001 0.000 1.215 19 Q HN 0.731 nan 8.270 nan 0.000 0.437 20 I N 2.187 122.744 120.570 -0.022 0.000 2.389 20 I HA 0.800 4.954 4.170 -0.027 0.000 0.288 20 I C 0.370 176.531 176.117 0.074 0.000 0.999 20 I CA -0.533 60.746 61.300 -0.035 0.000 1.129 20 I CB 1.699 39.586 38.000 -0.188 0.000 1.288 20 I HN 0.667 nan 8.210 nan 0.000 0.444 21 G N 3.795 112.645 108.800 0.084 0.000 2.555 21 G HA2 -0.033 3.911 3.960 -0.027 0.000 0.686 21 G HA3 -0.033 3.911 3.960 -0.027 0.000 0.686 21 G C -0.853 174.093 174.900 0.076 0.000 1.275 21 G CA -1.025 44.155 45.100 0.134 0.000 0.871 21 G HN 0.535 nan 8.290 nan 0.000 0.603 22 T N 3.103 117.694 114.554 0.061 0.000 2.840 22 T HA 0.715 5.048 4.350 -0.027 0.000 0.287 22 T C -2.339 172.377 174.700 0.027 0.000 0.991 22 T CA -0.763 61.361 62.100 0.039 0.000 0.964 22 T CB 2.652 71.540 68.868 0.034 0.000 0.954 22 T HN 0.641 nan 8.240 nan 0.000 0.438 23 P HA 0.379 nan 4.420 nan 0.000 0.275 23 P C -0.486 176.834 177.300 0.033 0.000 1.266 23 P CA -0.606 62.508 63.100 0.024 0.000 0.793 23 P CB 0.482 32.192 31.700 0.016 0.000 1.074 24 A N 1.310 124.149 122.820 0.032 0.000 2.520 24 A HA 0.058 4.361 4.320 -0.027 0.000 0.245 24 A C 0.294 177.902 177.584 0.041 0.000 1.072 24 A CA 0.089 52.148 52.037 0.037 0.000 0.761 24 A CB -0.710 18.305 19.000 0.026 0.000 1.004 24 A HN 0.469 nan 8.150 nan 0.000 0.499 25 Q N 1.836 121.674 119.800 0.064 0.000 2.303 25 Q HA 0.359 4.682 4.340 -0.027 0.000 0.257 25 Q C -0.718 175.312 176.000 0.049 0.000 0.941 25 Q CA -0.212 55.633 55.803 0.070 0.000 0.931 25 Q CB 1.300 30.116 28.738 0.130 0.000 1.215 25 Q HN 0.653 nan 8.270 nan 0.000 0.437 26 T N 3.931 118.501 114.554 0.027 0.000 2.728 26 T HA 0.410 4.744 4.350 -0.027 0.000 0.296 26 T C -0.504 174.197 174.700 0.002 0.000 0.940 26 T CA -0.354 61.749 62.100 0.006 0.000 1.013 26 T CB 0.171 69.039 68.868 0.000 0.000 0.912 26 T HN 0.234 nan 8.240 nan 0.000 0.484 27 L N 3.905 125.120 121.223 -0.013 0.000 2.342 27 L HA 0.423 4.747 4.340 -0.027 0.000 0.271 27 L C 0.338 177.184 176.870 -0.038 0.000 1.008 27 L CA -0.505 54.325 54.840 -0.018 0.000 0.818 27 L CB 1.609 43.661 42.059 -0.013 0.000 1.296 27 L HN 0.554 nan 8.230 nan 0.000 0.427 28 N N 2.960 121.637 118.700 -0.039 0.000 2.415 28 N HA 0.462 5.186 4.740 -0.027 0.000 0.246 28 N C -1.164 174.315 175.510 -0.052 0.000 1.078 28 N CA -0.329 52.692 53.050 -0.049 0.000 0.942 28 N CB 0.586 39.046 38.487 -0.045 0.000 1.140 28 N HN 0.319 nan 8.380 nan 0.000 0.501 29 L N 0.852 122.049 121.223 -0.044 0.000 2.334 29 L HA 0.364 4.687 4.340 -0.027 0.000 0.272 29 L C 0.065 176.956 176.870 0.035 0.000 1.020 29 L CA -0.921 53.901 54.840 -0.030 0.000 0.812 29 L CB 1.371 43.418 42.059 -0.021 0.000 1.264 29 L HN 0.417 nan 8.230 nan 0.000 0.439 30 D N 1.838 122.251 120.400 0.021 0.000 2.441 30 D HA 0.157 4.780 4.640 -0.027 0.000 0.221 30 D C -0.544 175.859 176.300 0.171 0.000 1.156 30 D CA -0.366 53.684 54.000 0.083 0.000 0.896 30 D CB 0.242 41.063 40.800 0.036 0.000 1.028 30 D HN 0.004 nan 8.370 nan 0.000 0.509 31 F N 2.441 122.275 119.950 -0.192 0.000 2.571 31 F HA 0.115 4.625 4.527 -0.027 0.000 0.384 31 F C 1.019 176.720 175.800 -0.164 0.000 1.058 31 F CA -0.260 57.553 58.000 -0.313 0.000 1.200 31 F CB 0.382 38.982 39.000 -0.666 0.000 1.077 31 F HN 0.244 nan 8.300 nan 0.000 0.558 32 D N 2.185 122.547 120.400 -0.063 0.000 2.420 32 D HA 0.134 4.757 4.640 -0.027 0.000 0.255 32 D C 0.730 177.068 176.300 0.064 0.000 1.185 32 D CA -0.340 53.691 54.000 0.053 0.000 0.904 32 D CB 0.701 41.555 40.800 0.089 0.000 1.102 32 D HN 0.507 nan 8.370 nan 0.000 0.534 33 T N -0.125 114.485 114.554 0.094 0.000 3.215 33 T HA 0.184 4.518 4.350 -0.027 0.000 0.254 33 T C 1.333 176.280 174.700 0.412 0.000 1.149 33 T CA 0.131 62.330 62.100 0.165 0.000 1.042 33 T CB 0.198 69.075 68.868 0.015 0.000 0.966 33 T HN 0.296 nan 8.240 nan 0.000 0.534 34 G N 0.649 109.678 108.800 0.380 0.000 3.519 34 G HA2 0.462 4.405 3.960 -0.027 0.000 0.269 34 G HA3 0.462 4.405 3.960 -0.027 0.000 0.269 34 G C 0.213 175.443 174.900 0.551 0.000 1.028 34 G CA 0.070 45.478 45.100 0.512 0.000 0.809 34 G HN 0.715 nan 8.290 nan 0.000 0.521 35 S N -1.735 114.211 115.700 0.411 0.000 2.720 35 S HA 0.707 5.160 4.470 -0.027 0.000 0.287 35 S C -0.011 174.724 174.600 0.226 0.000 1.168 35 S CA -0.344 58.072 58.200 0.359 0.000 0.832 35 S CB 1.907 65.386 63.200 0.464 0.000 1.166 35 S HN -0.086 nan 8.310 nan 0.000 0.493 36 S N 0.009 115.814 115.700 0.175 0.000 2.900 36 S HA 0.382 4.836 4.470 -0.027 0.000 0.253 36 S C -1.446 173.188 174.600 0.057 0.000 1.029 36 S CA -0.357 57.903 58.200 0.101 0.000 1.096 36 S CB -0.026 63.228 63.200 0.089 0.000 1.067 36 S HN 0.691 nan 8.310 nan 0.000 0.610 37 D N 1.572 122.019 120.400 0.078 0.000 2.308 37 D HA 0.348 4.972 4.640 -0.027 0.000 0.242 37 D C -0.814 175.457 176.300 -0.047 0.000 1.059 37 D CA -0.281 53.727 54.000 0.013 0.000 0.830 37 D CB 1.371 42.202 40.800 0.051 0.000 1.161 37 D HN 0.104 nan 8.370 nan 0.000 0.494 38 L N 5.072 126.208 121.223 -0.146 0.000 2.312 38 L HA 0.379 4.702 4.340 -0.027 0.000 0.287 38 L C -0.895 175.832 176.870 -0.238 0.000 1.091 38 L CA -0.512 54.194 54.840 -0.224 0.000 0.846 38 L CB -0.135 41.798 42.059 -0.211 0.000 1.219 38 L HN 0.425 nan 8.230 nan 0.000 0.439 39 W N 5.529 126.595 121.300 -0.389 0.000 2.761 39 W HA 0.711 5.355 4.660 -0.027 0.000 0.340 39 W C -1.611 174.771 176.519 -0.227 0.000 1.072 39 W CA -1.120 55.944 57.345 -0.468 0.000 1.215 39 W CB 0.851 29.822 29.460 -0.816 0.000 1.420 39 W HN 0.221 nan 8.180 nan 0.000 0.519 40 V N -0.286 119.734 119.914 0.175 0.000 2.925 40 V HA 0.570 4.673 4.120 -0.027 0.000 0.311 40 V C -0.747 175.541 176.094 0.323 0.000 1.104 40 V CA -1.335 61.041 62.300 0.126 0.000 0.954 40 V CB 1.749 33.577 31.823 0.007 0.000 1.022 40 V HN 0.495 nan 8.190 nan 0.000 0.427 41 F N 2.783 122.861 119.950 0.213 0.000 2.553 41 F HA 0.576 5.086 4.527 -0.028 0.000 0.356 41 F C 1.135 177.057 175.800 0.202 0.000 1.142 41 F CA 1.726 59.860 58.000 0.223 0.000 1.322 41 F CB 1.249 40.347 39.000 0.162 0.000 1.126 41 F HN 1.038 nan 8.300 nan 0.000 0.599 42 S N -0.377 115.531 115.700 0.347 0.000 2.615 42 S HA 0.304 4.758 4.470 -0.027 0.000 0.269 42 S C 0.422 175.109 174.600 0.146 0.000 1.161 42 S CA -0.205 58.138 58.200 0.239 0.000 0.817 42 S CB 0.972 64.326 63.200 0.258 0.000 1.131 42 S HN 0.626 nan 8.310 nan 0.000 0.467 43 S N 0.109 115.837 115.700 0.046 0.000 2.500 43 S HA -0.058 4.395 4.470 -0.027 0.000 0.239 43 S C 0.873 175.501 174.600 0.046 0.000 0.989 43 S CA 1.226 59.436 58.200 0.017 0.000 0.951 43 S CB -0.760 62.405 63.200 -0.057 0.000 0.759 43 S HN 0.775 nan 8.310 nan 0.000 0.523 44 E N 0.846 121.092 120.200 0.078 0.000 2.415 44 E HA 0.082 4.416 4.350 -0.027 0.000 0.197 44 E C -0.169 176.480 176.600 0.081 0.000 1.007 44 E CA 0.052 56.503 56.400 0.086 0.000 0.890 44 E CB 0.057 29.831 29.700 0.122 0.000 0.891 44 E HN 0.391 nan 8.360 nan 0.000 0.496 45 T N 2.645 117.262 114.554 0.104 0.000 2.908 45 T HA -0.005 4.328 4.350 -0.027 0.000 0.301 45 T C 0.253 175.006 174.700 0.090 0.000 1.019 45 T CA 0.227 62.383 62.100 0.093 0.000 1.152 45 T CB 0.660 69.624 68.868 0.161 0.000 0.966 45 T HN -0.010 nan 8.240 nan 0.000 0.540 46 T N 3.491 118.080 114.554 0.059 0.000 2.866 46 T HA 0.150 4.483 4.350 -0.027 0.000 0.293 46 T C 1.601 176.353 174.700 0.088 0.000 1.005 46 T CA -0.023 62.111 62.100 0.056 0.000 1.162 46 T CB 0.433 69.321 68.868 0.033 0.000 0.968 46 T HN 0.728 nan 8.240 nan 0.000 0.530 47 A N 3.313 126.177 122.820 0.074 0.000 2.067 47 A HA -0.026 4.278 4.320 -0.027 0.000 0.219 47 A C 2.383 180.013 177.584 0.077 0.000 1.158 47 A CA 1.291 53.375 52.037 0.077 0.000 0.661 47 A CB -0.455 18.578 19.000 0.054 0.000 0.801 47 A HN 0.814 nan 8.150 nan 0.000 0.452 48 S N -0.803 114.939 115.700 0.070 0.000 2.603 48 S HA 0.056 4.509 4.470 -0.027 0.000 0.220 48 S C 0.979 175.634 174.600 0.091 0.000 0.967 48 S CA 0.745 58.985 58.200 0.066 0.000 0.920 48 S CB -0.196 63.033 63.200 0.048 0.000 0.773 48 S HN 0.628 nan 8.310 nan 0.000 0.529 49 E N 0.565 120.841 120.200 0.126 0.000 2.526 49 E HA 0.232 4.565 4.350 -0.027 0.000 0.208 49 E C -0.067 176.720 176.600 0.312 0.000 0.997 49 E CA -0.056 56.457 56.400 0.188 0.000 0.961 49 E CB 1.517 31.310 29.700 0.155 0.000 1.030 49 E HN 0.464 nan 8.360 nan 0.000 0.483 50 V N -0.226 119.834 119.914 0.243 0.000 2.628 50 V HA 0.329 4.432 4.120 -0.027 0.000 0.306 50 V C -0.503 175.638 176.094 0.079 0.000 1.045 50 V CA -0.412 62.017 62.300 0.216 0.000 0.905 50 V CB 2.252 34.214 31.823 0.233 0.000 0.997 50 V HN -0.077 nan 8.190 nan 0.000 0.436 51 D N 4.055 124.453 120.400 -0.004 0.000 2.825 51 D HA 0.408 5.032 4.640 -0.027 0.000 0.249 51 D C 1.137 177.408 176.300 -0.047 0.000 1.286 51 D CA 0.960 54.947 54.000 -0.022 0.000 1.168 51 D CB 0.562 41.341 40.800 -0.035 0.000 0.926 51 D HN 0.815 nan 8.370 nan 0.000 0.216 52 G N -0.193 108.558 108.800 -0.081 0.000 4.144 52 G HA2 0.226 4.169 3.960 -0.027 0.000 0.297 52 G HA3 0.226 4.169 3.960 -0.027 0.000 0.297 52 G C -0.551 174.273 174.900 -0.126 0.000 1.090 52 G CA -0.264 44.788 45.100 -0.079 0.000 0.870 52 G HN 0.146 nan 8.290 nan 0.000 0.532 53 Q N 0.603 120.268 119.800 -0.224 0.000 2.392 53 Q HA 0.362 4.686 4.340 -0.027 0.000 0.262 53 Q C 0.365 176.271 176.000 -0.156 0.000 1.003 53 Q CA 0.584 56.202 55.803 -0.309 0.000 0.888 53 Q CB 0.757 29.023 28.738 -0.787 0.000 1.260 53 Q HN 0.105 nan 8.270 nan 0.000 0.435 54 T N 3.013 117.507 114.554 -0.100 0.000 2.794 54 T HA 0.436 4.770 4.350 -0.027 0.000 0.296 54 T C 0.129 174.855 174.700 0.044 0.000 0.949 54 T CA -0.418 61.669 62.100 -0.021 0.000 1.101 54 T CB -0.127 68.736 68.868 -0.009 0.000 0.905 54 T HN 0.458 nan 8.240 nan 0.000 0.516 55 I N 0.894 121.509 120.570 0.075 0.000 2.498 55 I HA 0.574 4.727 4.170 -0.027 0.000 0.301 55 I C -0.493 175.716 176.117 0.153 0.000 0.984 55 I CA -1.394 59.997 61.300 0.152 0.000 1.204 55 I CB 0.938 39.022 38.000 0.140 0.000 1.362 55 I HN 0.460 nan 8.210 nan 0.000 0.471 56 Y N 4.171 124.503 120.300 0.054 0.000 2.404 56 Y HA 0.369 4.903 4.550 -0.027 0.000 0.344 56 Y C -0.340 175.543 175.900 -0.027 0.000 0.995 56 Y CA -0.310 57.792 58.100 0.003 0.000 1.201 56 Y CB 0.792 39.250 38.460 -0.003 0.000 1.151 56 Y HN 0.642 nan 8.280 nan 0.000 0.517 57 T N 10.264 124.537 114.554 -0.467 0.000 2.910 57 T HA 0.193 4.527 4.350 -0.027 0.000 0.323 57 T C -1.938 172.309 174.700 -0.756 0.000 1.091 57 T CA -1.253 60.560 62.100 -0.479 0.000 0.960 57 T CB 0.892 69.624 68.868 -0.226 0.000 1.024 57 T HN 0.532 nan 8.240 nan 0.000 0.509 58 P HA -0.054 nan 4.420 nan 0.000 0.226 58 P C 1.523 178.575 177.300 -0.414 0.000 1.153 58 P CA 0.562 63.107 63.100 -0.926 0.000 0.777 58 P CB 0.091 31.095 31.700 -1.161 0.000 0.794 59 S N -0.617 114.910 115.700 -0.288 0.000 2.522 59 S HA 0.030 4.483 4.470 -0.027 0.000 0.227 59 S C 1.583 176.118 174.600 -0.108 0.000 0.986 59 S CA 0.452 58.571 58.200 -0.135 0.000 0.929 59 S CB -0.631 62.517 63.200 -0.086 0.000 0.769 59 S HN 0.162 nan 8.310 nan 0.000 0.529 60 K N 1.135 121.451 120.400 -0.140 0.000 2.374 60 K HA 0.254 4.558 4.320 -0.027 0.000 0.196 60 K C 0.345 176.906 176.600 -0.065 0.000 1.023 60 K CA -0.005 56.229 56.287 -0.088 0.000 1.103 60 K CB 0.408 32.855 32.500 -0.087 0.000 0.848 60 K HN 0.312 nan 8.250 nan 0.000 0.528 61 S N 1.601 117.254 115.700 -0.078 0.000 2.480 61 S HA 0.090 4.543 4.470 -0.027 0.000 0.286 61 S C 0.561 175.165 174.600 0.007 0.000 1.180 61 S CA -0.657 57.536 58.200 -0.012 0.000 1.075 61 S CB 0.990 64.211 63.200 0.035 0.000 0.996 61 S HN 0.299 nan 8.310 nan 0.000 0.487 62 T N 2.494 117.061 114.554 0.020 0.000 3.467 62 T HA 0.580 4.913 4.350 -0.027 0.000 0.232 62 T C 0.491 175.215 174.700 0.039 0.000 0.876 62 T CA 0.098 62.213 62.100 0.025 0.000 0.939 62 T CB -1.279 67.600 68.868 0.019 0.000 1.165 62 T HN 1.585 nan 8.240 nan 0.000 0.615 63 A N 0.249 123.131 122.820 0.103 0.000 2.428 63 A HA 0.058 4.361 4.320 -0.027 0.000 0.683 63 A C -0.101 177.605 177.584 0.202 0.000 0.144 63 A CA 0.274 52.411 52.037 0.166 0.000 0.064 63 A CB -1.309 17.756 19.000 0.108 0.000 3.958 63 A HN 1.027 nan 8.150 nan 0.000 0.546 64 K N 2.343 122.909 120.400 0.276 0.000 2.513 64 K HA 0.691 4.995 4.320 -0.027 0.000 0.251 64 K C -0.478 176.227 176.600 0.176 0.000 0.939 64 K CA -0.702 55.708 56.287 0.206 0.000 0.793 64 K CB 1.373 33.936 32.500 0.106 0.000 1.241 64 K HN 1.062 nan 8.250 nan 0.000 0.431 65 L N 4.450 125.697 121.223 0.039 0.000 2.499 65 L HA 0.131 4.455 4.340 -0.027 0.000 0.273 65 L C -0.440 176.324 176.870 -0.176 0.000 1.195 65 L CA -0.391 54.271 54.840 -0.297 0.000 0.882 65 L CB 0.366 42.291 42.059 -0.222 0.000 1.133 65 L HN 0.657 nan 8.230 nan 0.000 0.483 66 L N 5.559 126.650 121.223 -0.220 0.000 2.358 66 L HA 0.148 4.472 4.340 -0.027 0.000 0.274 66 L C 0.433 177.243 176.870 -0.101 0.000 1.136 66 L CA 0.060 54.835 54.840 -0.108 0.000 0.970 66 L CB 0.178 42.195 42.059 -0.071 0.000 1.314 66 L HN 0.651 nan 8.230 nan 0.000 0.427 67 S N 1.952 117.606 115.700 -0.077 0.000 2.549 67 S HA 0.457 4.910 4.470 -0.027 0.000 0.286 67 S C 1.379 175.952 174.600 -0.044 0.000 1.314 67 S CA -0.029 58.133 58.200 -0.063 0.000 1.062 67 S CB 0.851 64.026 63.200 -0.043 0.000 0.865 67 S HN 1.255 nan 8.310 nan 0.000 0.498 68 G N 1.759 110.534 108.800 -0.040 0.000 2.302 68 G HA2 -0.171 3.772 3.960 -0.027 0.000 0.263 68 G HA3 -0.171 3.772 3.960 -0.027 0.000 0.263 68 G C 0.384 175.272 174.900 -0.021 0.000 0.995 68 G CA 0.256 45.339 45.100 -0.027 0.000 0.622 68 G HN 1.706 nan 8.290 nan 0.000 0.538 69 A N -0.705 122.101 122.820 -0.024 0.000 2.322 69 A HA 0.807 5.111 4.320 -0.027 0.000 0.269 69 A C 0.371 177.975 177.584 0.033 0.000 1.094 69 A CA 1.122 53.161 52.037 0.002 0.000 0.807 69 A CB 1.187 20.186 19.000 -0.001 0.000 1.047 69 A HN 1.243 nan 8.150 nan 0.000 0.487 70 T N 2.178 116.777 114.554 0.075 0.000 3.012 70 T HA 0.565 4.899 4.350 -0.027 0.000 0.330 70 T C -1.707 173.097 174.700 0.173 0.000 1.321 70 T CA -0.412 61.741 62.100 0.088 0.000 1.067 70 T CB 0.602 69.475 68.868 0.008 0.000 1.235 70 T HN 1.065 nan 8.240 nan 0.000 0.479 71 W N 1.964 123.231 121.300 -0.054 0.000 3.031 71 W HA 0.842 5.486 4.660 -0.027 0.000 0.337 71 W C -1.634 174.823 176.519 -0.103 0.000 1.187 71 W CA -1.150 56.154 57.345 -0.068 0.000 1.166 71 W CB 1.145 30.570 29.460 -0.058 0.000 1.437 71 W HN 0.646 nan 8.180 nan 0.000 0.551 72 S N 2.393 118.075 115.700 -0.030 0.000 2.668 72 S HA 0.604 5.058 4.470 -0.027 0.000 0.277 72 S C -1.481 173.091 174.600 -0.046 0.000 1.170 72 S CA -0.533 57.526 58.200 -0.235 0.000 0.994 72 S CB 0.930 64.012 63.200 -0.196 0.000 1.051 72 S HN 0.496 nan 8.310 nan 0.000 0.484 73 I N 2.710 123.224 120.570 -0.094 0.000 2.785 73 I HA 0.710 4.863 4.170 -0.027 0.000 0.302 73 I C -0.708 175.265 176.117 -0.240 0.000 1.069 73 I CA -0.226 61.014 61.300 -0.099 0.000 1.045 73 I CB 2.257 40.255 38.000 -0.004 0.000 1.236 73 I HN 0.564 nan 8.210 nan 0.000 0.429 74 S N 3.779 119.279 115.700 -0.334 0.000 2.536 74 S HA 0.668 5.121 4.470 -0.027 0.000 0.287 74 S C -1.463 172.903 174.600 -0.390 0.000 1.101 74 S CA -0.286 57.768 58.200 -0.242 0.000 0.950 74 S CB 1.129 64.274 63.200 -0.091 0.000 1.056 74 S HN 0.432 nan 8.310 nan 0.000 0.481 75 Y N 0.242 120.642 120.300 0.167 0.000 2.621 75 Y HA 0.477 5.011 4.550 -0.027 0.000 0.334 75 Y C 1.612 177.575 175.900 0.106 0.000 1.074 75 Y CA -0.610 57.594 58.100 0.174 0.000 1.149 75 Y CB 0.752 39.350 38.460 0.230 0.000 1.302 75 Y HN 0.734 nan 8.280 nan 0.000 0.501 76 G N -0.303 108.662 108.800 0.274 0.000 2.479 76 G HA2 -0.255 3.688 3.960 -0.027 0.000 0.220 76 G HA3 -0.255 3.688 3.960 -0.027 0.000 0.220 76 G C 0.941 175.896 174.900 0.092 0.000 1.115 76 G CA 1.214 46.388 45.100 0.123 0.000 0.757 76 G HN 0.744 nan 8.290 nan 0.000 0.560 77 D N -0.146 120.346 120.400 0.152 0.000 2.123 77 D HA 0.099 4.722 4.640 -0.027 0.000 0.196 77 D C 2.190 178.535 176.300 0.074 0.000 0.992 77 D CA 2.197 56.251 54.000 0.090 0.000 0.833 77 D CB -0.150 40.706 40.800 0.092 0.000 0.954 77 D HN 0.395 nan 8.370 nan 0.000 0.455 78 G N -1.174 107.702 108.800 0.126 0.000 2.179 78 G HA2 -0.245 3.698 3.960 -0.027 0.000 0.220 78 G HA3 -0.245 3.698 3.960 -0.027 0.000 0.220 78 G C 0.621 175.599 174.900 0.130 0.000 0.990 78 G CA 0.359 45.516 45.100 0.095 0.000 0.646 78 G HN 0.383 nan 8.290 nan 0.000 0.517 79 S N -0.643 115.179 115.700 0.203 0.000 2.612 79 S HA 0.646 5.099 4.470 -0.027 0.000 0.253 79 S C 0.533 175.417 174.600 0.474 0.000 1.346 79 S CA 1.199 59.575 58.200 0.293 0.000 0.976 79 S CB 1.088 64.458 63.200 0.283 0.000 0.949 79 S HN 1.602 nan 8.310 nan 0.000 0.584 80 S N -0.614 114.933 115.700 -0.254 0.000 2.751 80 S HA 0.442 4.895 4.470 -0.027 0.000 0.289 80 S C -1.582 172.340 174.600 -1.130 0.000 0.965 80 S CA -0.165 57.622 58.200 -0.688 0.000 0.855 80 S CB 0.151 62.649 63.200 -1.169 0.000 1.068 80 S HN 1.182 nan 8.310 nan 0.000 0.462 81 S N 1.904 116.783 115.700 -1.370 0.000 2.588 81 S HA 1.014 5.468 4.470 -0.027 0.000 0.269 81 S C 0.082 173.809 174.600 -1.454 0.000 1.157 81 S CA 0.135 57.254 58.200 -1.800 0.000 0.824 81 S CB 1.094 63.750 63.200 -0.906 0.000 1.126 81 S HN 2.115 nan 8.310 nan 0.000 0.464 82 G N 1.040 108.951 108.800 -1.482 0.000 2.566 82 G HA2 0.467 4.411 3.960 -0.027 0.000 0.138 82 G HA3 0.467 4.411 3.960 -0.027 0.000 0.138 82 G C -2.010 172.844 174.900 -0.077 0.000 1.133 82 G CA 0.174 45.012 45.100 -0.438 0.000 1.037 82 G HN 1.106 nan 8.290 nan 0.000 0.491 83 D N -1.325 119.193 120.400 0.196 0.000 2.621 83 D HA 0.716 5.339 4.640 -0.027 0.000 0.255 83 D C -0.513 175.964 176.300 0.295 0.000 1.122 83 D CA -0.931 53.191 54.000 0.203 0.000 1.096 83 D CB 1.668 42.506 40.800 0.063 0.000 1.282 83 D HN 0.743 nan 8.370 nan 0.000 0.619 84 V N -0.315 119.643 119.914 0.073 0.000 2.733 84 V HA 0.408 4.511 4.120 -0.027 0.000 0.306 84 V C -1.394 174.597 176.094 -0.171 0.000 1.084 84 V CA -0.810 61.534 62.300 0.072 0.000 0.905 84 V CB 1.265 33.124 31.823 0.061 0.000 1.010 84 V HN 0.535 nan 8.190 nan 0.000 0.424 85 Y N 1.215 121.571 120.300 0.095 0.000 2.509 85 Y HA 0.705 5.239 4.550 -0.028 0.000 0.341 85 Y C 0.768 176.700 175.900 0.053 0.000 1.038 85 Y CA -0.763 57.395 58.100 0.097 0.000 1.089 85 Y CB 2.222 40.789 38.460 0.179 0.000 1.241 85 Y HN 0.728 nan 8.280 nan 0.000 0.468 86 T N -1.051 113.618 114.554 0.192 0.000 2.902 86 T HA 0.696 5.029 4.350 -0.027 0.000 0.283 86 T C -1.038 173.752 174.700 0.151 0.000 1.009 86 T CA -0.465 61.710 62.100 0.125 0.000 1.051 86 T CB 1.960 70.869 68.868 0.068 0.000 0.999 86 T HN 0.594 nan 8.240 nan 0.000 0.474 87 D N -0.005 120.451 120.400 0.095 0.000 2.710 87 D HA 0.292 4.915 4.640 -0.027 0.000 0.276 87 D C -1.138 175.188 176.300 0.044 0.000 1.267 87 D CA -0.379 53.674 54.000 0.087 0.000 0.772 87 D CB 2.250 43.120 40.800 0.116 0.000 1.299 87 D HN 0.599 nan 8.370 nan 0.000 0.421 88 T N 0.791 115.372 114.554 0.045 0.000 2.761 88 T HA 0.468 4.802 4.350 -0.027 0.000 0.296 88 T C -0.081 174.635 174.700 0.027 0.000 0.934 88 T CA -0.260 61.860 62.100 0.033 0.000 1.091 88 T CB 0.664 69.552 68.868 0.034 0.000 0.896 88 T HN 0.095 nan 8.240 nan 0.000 0.515 89 V N 3.240 123.181 119.914 0.045 0.000 2.555 89 V HA 0.566 4.669 4.120 -0.027 0.000 0.302 89 V C 0.055 176.218 176.094 0.115 0.000 1.038 89 V CA -0.665 61.662 62.300 0.045 0.000 0.887 89 V CB 2.186 34.035 31.823 0.043 0.000 0.991 89 V HN 0.841 nan 8.190 nan 0.000 0.434 90 S N 2.873 118.600 115.700 0.044 0.000 2.502 90 S HA 0.714 5.168 4.470 -0.027 0.000 0.304 90 S C -0.791 173.802 174.600 -0.012 0.000 1.097 90 S CA -0.430 57.808 58.200 0.063 0.000 1.045 90 S CB 1.670 64.895 63.200 0.041 0.000 1.019 90 S HN 0.464 nan 8.310 nan 0.000 0.481 91 V N 3.332 123.250 119.914 0.008 0.000 2.357 91 V HA 0.593 4.697 4.120 -0.027 0.000 0.281 91 V C 0.838 176.971 176.094 0.065 0.000 1.015 91 V CA 0.043 62.308 62.300 -0.058 0.000 0.827 91 V CB 0.560 32.190 31.823 -0.322 0.000 1.018 91 V HN 1.215 nan 8.190 nan 0.000 0.432 92 G N 3.334 112.180 108.800 0.076 0.000 2.147 92 G HA2 0.064 4.008 3.960 -0.027 0.000 0.244 92 G HA3 0.064 4.008 3.960 -0.027 0.000 0.244 92 G C 1.091 176.064 174.900 0.121 0.000 1.005 92 G CA 0.514 45.689 45.100 0.124 0.000 0.713 92 G HN 2.188 nan 8.290 nan 0.000 0.515 93 G N -1.915 106.940 108.800 0.090 0.000 2.195 93 G HA2 -0.000 3.943 3.960 -0.027 0.000 0.246 93 G HA3 -0.000 3.943 3.960 -0.027 0.000 0.246 93 G C 0.442 175.393 174.900 0.086 0.000 0.984 93 G CA 0.487 45.635 45.100 0.078 0.000 0.633 93 G HN 1.880 nan 8.290 nan 0.000 0.525 94 L N 2.934 124.224 121.223 0.112 0.000 2.278 94 L HA 0.724 5.047 4.340 -0.027 0.000 0.287 94 L C 0.196 177.123 176.870 0.095 0.000 1.072 94 L CA 0.047 54.948 54.840 0.103 0.000 0.819 94 L CB 0.985 43.119 42.059 0.125 0.000 1.176 94 L HN 0.093 nan 8.230 nan 0.000 0.435 95 T N 4.557 119.136 114.554 0.041 0.000 2.824 95 T HA 0.660 4.994 4.350 -0.027 0.000 0.280 95 T C -0.720 173.965 174.700 -0.026 0.000 0.995 95 T CA -0.427 61.695 62.100 0.038 0.000 1.009 95 T CB 1.565 70.449 68.868 0.027 0.000 0.955 95 T HN 0.352 nan 8.240 nan 0.000 0.452 96 V N 3.427 123.337 119.914 -0.007 0.000 2.577 96 V HA 0.574 4.677 4.120 -0.027 0.000 0.303 96 V C 0.388 176.465 176.094 -0.028 0.000 1.042 96 V CA -0.972 61.274 62.300 -0.090 0.000 0.872 96 V CB 1.996 33.663 31.823 -0.261 0.000 0.998 96 V HN 1.097 nan 8.190 nan 0.000 0.423 97 T N 0.558 115.090 114.554 -0.036 0.000 2.929 97 T HA 0.623 4.957 4.350 -0.027 0.000 0.284 97 T C 0.879 175.570 174.700 -0.015 0.000 1.014 97 T CA 0.247 62.341 62.100 -0.011 0.000 1.051 97 T CB 1.521 70.385 68.868 -0.006 0.000 1.028 97 T HN 2.050 nan 8.240 nan 0.000 0.485 98 G N 1.393 110.195 108.800 0.003 0.000 2.273 98 G HA2 -0.237 3.707 3.960 -0.027 0.000 0.280 98 G HA3 -0.237 3.707 3.960 -0.027 0.000 0.280 98 G C -0.125 174.773 174.900 -0.004 0.000 1.047 98 G CA 0.393 45.496 45.100 0.006 0.000 0.869 98 G HN 1.101 nan 8.290 nan 0.000 0.502 99 Q N 0.238 120.038 119.800 0.001 0.000 2.304 99 Q HA 0.649 4.973 4.340 -0.027 0.000 0.260 99 Q C 0.659 176.660 176.000 0.000 0.000 0.965 99 Q CA 0.381 56.183 55.803 -0.001 0.000 0.898 99 Q CB 0.841 29.595 28.738 0.027 0.000 1.196 99 Q HN 1.293 nan 8.270 nan 0.000 0.402 100 A N 4.351 127.165 122.820 -0.010 0.000 2.526 100 A HA 0.323 4.627 4.320 -0.027 0.000 0.267 100 A C -0.636 176.919 177.584 -0.048 0.000 1.095 100 A CA -0.225 51.803 52.037 -0.015 0.000 0.775 100 A CB -0.162 18.820 19.000 -0.029 0.000 1.036 100 A HN 0.550 nan 8.150 nan 0.000 0.510 101 V N 4.800 124.697 119.914 -0.027 0.000 2.313 101 V HA 0.203 4.306 4.120 -0.027 0.000 0.278 101 V C 0.010 176.099 176.094 -0.008 0.000 1.017 101 V CA -0.467 61.777 62.300 -0.093 0.000 0.823 101 V CB 0.989 32.690 31.823 -0.203 0.000 1.010 101 V HN 0.936 nan 8.190 nan 0.000 0.443 102 E N 2.670 122.788 120.200 -0.138 0.000 2.130 102 E HA 0.322 4.655 4.350 -0.027 0.000 0.284 102 E C -0.051 176.588 176.600 0.065 0.000 1.018 102 E CA -0.138 56.133 56.400 -0.214 0.000 0.817 102 E CB 1.420 30.543 29.700 -0.961 0.000 1.078 102 E HN 0.588 nan 8.360 nan 0.000 0.396 103 S N 2.829 118.772 115.700 0.405 0.000 2.410 103 S HA 0.405 4.858 4.470 -0.027 0.000 0.304 103 S C 0.001 174.916 174.600 0.525 0.000 1.095 103 S CA -0.776 57.705 58.200 0.468 0.000 1.089 103 S CB 0.471 63.982 63.200 0.520 0.000 0.968 103 S HN 0.569 nan 8.310 nan 0.000 0.480 104 A N 5.081 128.168 122.820 0.444 0.000 2.515 104 A HA 0.264 4.567 4.320 -0.027 0.000 0.263 104 A C 1.020 178.650 177.584 0.077 0.000 1.096 104 A CA -0.010 52.171 52.037 0.240 0.000 0.769 104 A CB 0.037 19.059 19.000 0.037 0.000 1.040 104 A HN 1.010 nan 8.150 nan 0.000 0.505 105 K N 1.098 121.476 120.400 -0.037 0.000 2.202 105 K HA 0.072 4.376 4.320 -0.027 0.000 0.201 105 K C 0.291 176.832 176.600 -0.097 0.000 1.051 105 K CA 0.983 57.241 56.287 -0.048 0.000 0.977 105 K CB 0.147 32.607 32.500 -0.067 0.000 0.792 105 K HN 0.713 nan 8.250 nan 0.000 0.469 106 K N 0.267 120.547 120.400 -0.200 0.000 2.395 106 K HA 0.552 4.856 4.320 -0.027 0.000 0.247 106 K C -1.443 174.994 176.600 -0.272 0.000 0.973 106 K CA -0.909 55.262 56.287 -0.195 0.000 0.828 106 K CB 2.963 35.345 32.500 -0.198 0.000 1.272 106 K HN -0.293 nan 8.250 nan 0.000 0.439 107 V N 1.055 120.854 119.914 -0.191 0.000 2.903 107 V HA 0.080 4.184 4.120 -0.027 0.000 0.289 107 V C -0.592 175.546 176.094 0.074 0.000 1.355 107 V CA -0.747 61.474 62.300 -0.132 0.000 0.953 107 V CB 2.209 33.895 31.823 -0.230 0.000 1.102 107 V HN 1.004 nan 8.190 nan 0.000 0.435 108 S N 3.235 119.066 115.700 0.217 0.000 2.614 108 S HA 0.283 4.737 4.470 -0.027 0.000 0.265 108 S C 1.549 176.289 174.600 0.233 0.000 1.303 108 S CA 0.351 58.674 58.200 0.205 0.000 1.000 108 S CB 1.582 64.910 63.200 0.213 0.000 0.935 108 S HN 1.387 nan 8.310 nan 0.000 0.551 109 S N 1.878 117.660 115.700 0.136 0.000 2.387 109 S HA -0.199 4.254 4.470 -0.027 0.000 0.230 109 S C 2.126 176.786 174.600 0.101 0.000 1.035 109 S CA 1.520 59.788 58.200 0.113 0.000 1.014 109 S CB -1.483 61.753 63.200 0.061 0.000 0.836 109 S HN 1.122 nan 8.310 nan 0.000 0.466 110 S N 1.021 116.739 115.700 0.030 0.000 2.400 110 S HA -0.086 4.367 4.470 -0.027 0.000 0.232 110 S C 1.511 176.063 174.600 -0.079 0.000 1.025 110 S CA 0.976 59.122 58.200 -0.090 0.000 0.993 110 S CB -0.683 62.377 63.200 -0.234 0.000 0.808 110 S HN 0.453 nan 8.310 nan 0.000 0.478 111 F N 1.847 121.926 119.950 0.215 0.000 2.270 111 F HA 0.149 4.660 4.527 -0.028 0.000 0.295 111 F C 2.908 178.940 175.800 0.387 0.000 1.087 111 F CA 1.297 59.505 58.000 0.346 0.000 1.365 111 F CB -1.177 38.104 39.000 0.468 0.000 1.056 111 F HN 0.175 nan 8.300 nan 0.000 0.506 112 T N -0.666 114.197 114.554 0.514 0.000 2.788 112 T HA -0.142 4.191 4.350 -0.027 0.000 0.268 112 T C 1.701 176.509 174.700 0.179 0.000 1.044 112 T CA 1.276 63.598 62.100 0.370 0.000 1.139 112 T CB -0.150 68.884 68.868 0.276 0.000 0.867 112 T HN 0.085 nan 8.240 nan 0.000 0.454 113 E N 1.125 121.406 120.200 0.136 0.000 2.482 113 E HA 0.030 4.364 4.350 -0.027 0.000 0.196 113 E C 0.303 176.930 176.600 0.044 0.000 1.047 113 E CA 0.312 56.750 56.400 0.064 0.000 0.869 113 E CB -0.016 29.706 29.700 0.037 0.000 0.836 113 E HN 0.439 nan 8.360 nan 0.000 0.520 114 D N 0.799 121.246 120.400 0.078 0.000 2.479 114 D HA 0.045 4.669 4.640 -0.027 0.000 0.218 114 D C 0.950 177.259 176.300 0.016 0.000 1.131 114 D CA -0.016 54.017 54.000 0.054 0.000 0.916 114 D CB 0.859 41.716 40.800 0.094 0.000 1.022 114 D HN -0.034 nan 8.370 nan 0.000 0.515 115 S N 0.686 116.369 115.700 -0.028 0.000 2.481 115 S HA -0.141 4.313 4.470 -0.027 0.000 0.231 115 S C 1.725 176.276 174.600 -0.081 0.000 0.996 115 S CA 0.908 59.060 58.200 -0.079 0.000 0.942 115 S CB -0.087 63.077 63.200 -0.061 0.000 0.768 115 S HN 0.445 nan 8.310 nan 0.000 0.520 116 T N -0.665 113.861 114.554 -0.047 0.000 3.081 116 T HA 0.398 4.731 4.350 -0.027 0.000 0.255 116 T C 0.498 175.177 174.700 -0.034 0.000 1.113 116 T CA -0.161 61.912 62.100 -0.044 0.000 1.082 116 T CB -0.479 68.366 68.868 -0.038 0.000 0.939 116 T HN 0.408 nan 8.240 nan 0.000 0.506 117 I N 2.275 122.838 120.570 -0.011 0.000 2.362 117 I HA 0.324 4.477 4.170 -0.027 0.000 0.289 117 I C -0.049 176.077 176.117 0.015 0.000 0.994 117 I CA -0.737 60.575 61.300 0.021 0.000 1.158 117 I CB 1.838 39.897 38.000 0.098 0.000 1.315 117 I HN -0.042 nan 8.210 nan 0.000 0.451 118 D N 4.911 125.306 120.400 -0.010 0.000 2.339 118 D HA 0.266 4.889 4.640 -0.027 0.000 0.217 118 D C 0.744 177.123 176.300 0.131 0.000 1.050 118 D CA 0.457 54.482 54.000 0.041 0.000 0.856 118 D CB 1.060 41.861 40.800 0.002 0.000 0.922 118 D HN 0.774 nan 8.370 nan 0.000 0.518 119 G N -0.178 108.544 108.800 -0.130 0.000 2.356 119 G HA2 0.286 4.229 3.960 -0.027 0.000 0.300 119 G HA3 0.286 4.229 3.960 -0.027 0.000 0.300 119 G C -2.093 172.364 174.900 -0.738 0.000 1.331 119 G CA -0.954 43.749 45.100 -0.661 0.000 0.905 119 G HN 0.000 nan 8.290 nan 0.000 0.587 120 L N -0.369 120.156 121.223 -1.163 0.000 2.334 120 L HA 0.798 5.122 4.340 -0.027 0.000 0.273 120 L C -0.209 176.356 176.870 -0.510 0.000 1.013 120 L CA -0.744 53.672 54.840 -0.707 0.000 0.816 120 L CB 1.851 43.495 42.059 -0.692 0.000 1.278 120 L HN 0.608 nan 8.230 nan 0.000 0.431 121 L N 2.086 123.079 121.223 -0.383 0.000 2.295 121 L HA 0.677 5.001 4.340 -0.027 0.000 0.281 121 L C 0.306 176.915 176.870 -0.435 0.000 1.018 121 L CA -0.148 54.389 54.840 -0.504 0.000 0.841 121 L CB 0.961 42.486 42.059 -0.890 0.000 1.218 121 L HN 0.669 nan 8.230 nan 0.000 0.424 122 G N 4.697 113.349 108.800 -0.246 0.000 2.403 122 G HA2 0.430 4.373 3.960 -0.027 0.000 0.259 122 G HA3 0.430 4.373 3.960 -0.027 0.000 0.259 122 G C 0.039 174.854 174.900 -0.142 0.000 1.244 122 G CA -0.336 44.704 45.100 -0.100 0.000 0.849 122 G HN 0.695 nan 8.290 nan 0.000 0.532 123 L N 1.716 122.880 121.223 -0.097 0.000 3.439 123 L HA 0.314 4.638 4.340 -0.027 0.000 0.313 123 L C 1.396 178.371 176.870 0.176 0.000 1.292 123 L CA -0.376 54.399 54.840 -0.108 0.000 1.020 123 L CB 0.184 41.941 42.059 -0.504 0.000 1.424 123 L HN 0.634 nan 8.230 nan 0.000 0.612 124 A N -0.140 122.814 122.820 0.223 0.000 2.260 124 A HA 0.552 4.855 4.320 -0.027 0.000 0.278 124 A C -0.331 177.260 177.584 0.011 0.000 1.269 124 A CA -0.085 52.102 52.037 0.250 0.000 0.824 124 A CB 0.091 19.286 19.000 0.325 0.000 1.238 124 A HN 0.072 nan 8.150 nan 0.000 0.507 125 F N -0.533 119.464 119.950 0.079 0.000 2.418 125 F HA 0.254 4.764 4.527 -0.028 0.000 0.341 125 F C 1.784 177.591 175.800 0.012 0.000 1.120 125 F CA 0.568 58.577 58.000 0.014 0.000 1.232 125 F CB 1.102 40.031 39.000 -0.119 0.000 1.175 125 F HN 0.426 nan 8.300 nan 0.000 0.569 126 S N -0.063 115.756 115.700 0.197 0.000 2.474 126 S HA -0.144 4.309 4.470 -0.027 0.000 0.235 126 S C 2.156 176.797 174.600 0.067 0.000 0.997 126 S CA 1.305 59.566 58.200 0.101 0.000 0.949 126 S CB -0.506 62.740 63.200 0.076 0.000 0.766 126 S HN 0.879 nan 8.310 nan 0.000 0.517 127 T N 0.334 114.927 114.554 0.064 0.000 2.946 127 T HA 0.032 4.366 4.350 -0.027 0.000 0.271 127 T C 1.363 176.060 174.700 -0.005 0.000 1.104 127 T CA 0.818 62.926 62.100 0.012 0.000 1.114 127 T CB -0.394 68.463 68.868 -0.019 0.000 0.867 127 T HN 0.338 nan 8.240 nan 0.000 0.513 128 L N 0.242 121.469 121.223 0.006 0.000 2.529 128 L HA 0.288 4.612 4.340 -0.027 0.000 0.223 128 L C 1.130 178.014 176.870 0.024 0.000 1.113 128 L CA -0.374 54.458 54.840 -0.012 0.000 0.861 128 L CB -0.483 41.562 42.059 -0.024 0.000 1.012 128 L HN 0.274 nan 8.230 nan 0.000 0.461 129 N N -0.431 118.289 118.700 0.033 0.000 2.407 129 N HA -0.098 4.625 4.740 -0.027 0.000 0.250 129 N C 0.862 176.396 175.510 0.039 0.000 1.236 129 N CA 0.573 53.645 53.050 0.037 0.000 0.879 129 N CB 0.939 39.442 38.487 0.026 0.000 1.088 129 N HN -0.179 nan 8.380 nan 0.000 0.450 130 T N 1.914 116.504 114.554 0.060 0.000 3.040 130 T HA 0.122 4.456 4.350 -0.027 0.000 0.250 130 T C 0.019 174.785 174.700 0.109 0.000 1.058 130 T CA -0.255 61.897 62.100 0.087 0.000 0.988 130 T CB 0.143 69.096 68.868 0.142 0.000 0.993 130 T HN 0.240 nan 8.240 nan 0.000 0.519 131 V N 2.015 121.986 119.914 0.095 0.000 2.655 131 V HA 0.318 4.421 4.120 -0.027 0.000 0.300 131 V C 0.435 176.566 176.094 0.062 0.000 1.044 131 V CA 0.070 62.431 62.300 0.103 0.000 1.095 131 V CB 1.340 33.200 31.823 0.060 0.000 0.952 131 V HN 0.216 nan 8.190 nan 0.000 0.485 132 S N 5.044 120.780 115.700 0.061 0.000 2.638 132 S HA 0.600 5.053 4.470 -0.027 0.000 0.302 132 S C -2.546 172.067 174.600 0.021 0.000 1.096 132 S CA -1.509 56.709 58.200 0.030 0.000 0.953 132 S CB 2.059 65.271 63.200 0.020 0.000 1.107 132 S HN 0.607 nan 8.310 nan 0.000 0.503 133 P HA 0.148 nan 4.420 nan 0.000 0.246 133 P C -1.007 176.296 177.300 0.005 0.000 1.675 133 P CA 0.404 63.507 63.100 0.004 0.000 0.908 133 P CB -0.564 31.134 31.700 -0.002 0.000 1.890 134 Q N 0.193 119.998 119.800 0.009 0.000 2.345 134 Q HA 0.311 4.634 4.340 -0.027 0.000 0.275 134 Q C -0.982 175.022 176.000 0.006 0.000 1.063 134 Q CA -0.725 55.084 55.803 0.011 0.000 0.819 134 Q CB 1.700 30.444 28.738 0.009 0.000 1.356 134 Q HN -0.005 nan 8.270 nan 0.000 0.418 135 Q N 1.540 121.344 119.800 0.006 0.000 2.240 135 Q HA 0.513 4.837 4.340 -0.027 0.000 0.260 135 Q C -1.030 174.970 176.000 -0.000 0.000 1.018 135 Q CA -0.542 55.260 55.803 -0.003 0.000 0.898 135 Q CB 1.666 30.397 28.738 -0.011 0.000 1.301 135 Q HN 0.518 nan 8.270 nan 0.000 0.469 136 K N 0.478 120.874 120.400 -0.008 0.000 2.118 136 K HA 0.392 4.696 4.320 -0.027 0.000 0.254 136 K C 0.156 176.753 176.600 -0.005 0.000 0.961 136 K CA -0.455 55.830 56.287 -0.005 0.000 0.876 136 K CB 1.124 33.611 32.500 -0.022 0.000 1.077 136 K HN 0.706 nan 8.250 nan 0.000 0.440 137 T N -1.520 113.042 114.554 0.014 0.000 2.788 137 T HA 0.065 4.399 4.350 -0.027 0.000 0.287 137 T C 1.083 175.801 174.700 0.030 0.000 1.007 137 T CA -0.480 61.639 62.100 0.031 0.000 1.005 137 T CB 0.320 69.230 68.868 0.070 0.000 1.012 137 T HN 0.529 nan 8.240 nan 0.000 0.530 138 F N 1.005 120.884 119.950 -0.118 0.000 2.095 138 F HA -0.051 4.459 4.527 -0.028 0.000 0.298 138 F C 1.817 177.575 175.800 -0.069 0.000 1.104 138 F CA 1.501 59.409 58.000 -0.153 0.000 1.232 138 F CB -0.545 38.287 39.000 -0.280 0.000 0.987 138 F HN 0.635 nan 8.300 nan 0.000 0.475 139 F N 1.601 121.509 119.950 -0.070 0.000 2.126 139 F HA -0.183 4.328 4.527 -0.026 0.000 0.299 139 F C 2.091 177.851 175.800 -0.067 0.000 1.096 139 F CA 2.051 60.019 58.000 -0.054 0.000 1.255 139 F CB -1.047 37.998 39.000 0.074 0.000 0.997 139 F HN -0.012 nan 8.300 nan 0.000 0.479 140 D N -0.174 120.122 120.400 -0.173 0.000 2.117 140 D HA -0.159 4.465 4.640 -0.027 0.000 0.198 140 D C 1.947 178.101 176.300 -0.244 0.000 0.982 140 D CA 1.414 55.270 54.000 -0.240 0.000 0.828 140 D CB -0.595 40.158 40.800 -0.078 0.000 0.967 140 D HN 0.423 nan 8.370 nan 0.000 0.464 141 N N -0.285 118.276 118.700 -0.232 0.000 2.381 141 N HA -0.065 4.659 4.740 -0.027 0.000 0.182 141 N C 1.432 176.756 175.510 -0.311 0.000 1.025 141 N CA 0.779 53.684 53.050 -0.242 0.000 0.888 141 N CB 0.174 38.517 38.487 -0.238 0.000 0.965 141 N HN 0.083 nan 8.380 nan 0.000 0.438 142 A N 0.550 123.125 122.820 -0.408 0.000 2.044 142 A HA 0.056 4.360 4.320 -0.027 0.000 0.213 142 A C 1.916 179.374 177.584 -0.211 0.000 1.169 142 A CA 0.402 52.223 52.037 -0.360 0.000 0.724 142 A CB -0.036 18.677 19.000 -0.478 0.000 0.840 142 A HN 0.047 nan 8.150 nan 0.000 0.463 143 K N 0.225 120.458 120.400 -0.278 0.000 2.059 143 K HA -0.222 4.082 4.320 -0.027 0.000 0.212 143 K C 2.076 178.617 176.600 -0.098 0.000 1.050 143 K CA 1.774 57.900 56.287 -0.269 0.000 0.927 143 K CB -0.266 32.018 32.500 -0.360 0.000 0.714 143 K HN 0.436 nan 8.250 nan 0.000 0.447 144 A N -0.412 122.348 122.820 -0.099 0.000 1.898 144 A HA -0.063 4.240 4.320 -0.027 0.000 0.214 144 A C 2.140 179.708 177.584 -0.026 0.000 1.183 144 A CA 1.699 53.705 52.037 -0.053 0.000 0.622 144 A CB -0.467 18.497 19.000 -0.060 0.000 0.824 144 A HN 0.260 nan 8.150 nan 0.000 0.444 145 S N -0.450 115.227 115.700 -0.037 0.000 2.442 145 S HA 0.079 4.532 4.470 -0.027 0.000 0.236 145 S C 0.760 175.375 174.600 0.025 0.000 1.007 145 S CA 0.226 58.417 58.200 -0.016 0.000 0.965 145 S CB -0.462 62.713 63.200 -0.041 0.000 0.773 145 S HN 0.435 nan 8.310 nan 0.000 0.504 146 L N 1.720 122.972 121.223 0.048 0.000 2.439 146 L HA 0.102 4.426 4.340 -0.027 0.000 0.269 146 L C 1.200 178.143 176.870 0.121 0.000 1.179 146 L CA -0.613 54.302 54.840 0.125 0.000 0.828 146 L CB 0.404 42.583 42.059 0.200 0.000 1.106 146 L HN 0.035 nan 8.230 nan 0.000 0.467 147 D N 0.294 120.783 120.400 0.150 0.000 2.092 147 D HA -0.082 4.541 4.640 -0.027 0.000 0.193 147 D C 0.279 176.668 176.300 0.148 0.000 0.994 147 D CA 1.386 55.468 54.000 0.135 0.000 0.828 147 D CB 0.178 41.066 40.800 0.147 0.000 0.963 147 D HN 0.407 nan 8.370 nan 0.000 0.450 148 S N -0.025 115.794 115.700 0.198 0.000 2.536 148 S HA 0.417 4.870 4.470 -0.027 0.000 0.298 148 S C -2.591 172.155 174.600 0.244 0.000 1.083 148 S CA -1.187 57.128 58.200 0.192 0.000 0.995 148 S CB 2.717 66.031 63.200 0.190 0.000 1.058 148 S HN -0.008 nan 8.310 nan 0.000 0.488 149 P HA 0.357 nan 4.420 nan 0.000 0.231 149 P C -1.005 176.622 177.300 0.546 0.000 1.811 149 P CA -0.069 63.204 63.100 0.290 0.000 1.051 149 P CB 0.012 31.807 31.700 0.157 0.000 1.951 150 V N 4.443 124.711 119.914 0.591 0.000 2.851 150 V HA 0.574 4.678 4.120 -0.027 0.000 0.307 150 V C -0.815 175.414 176.094 0.225 0.000 1.129 150 V CA -0.759 61.746 62.300 0.343 0.000 0.932 150 V CB 2.261 34.181 31.823 0.160 0.000 1.024 150 V HN 0.260 nan 8.190 nan 0.000 0.426 151 F N 2.060 121.822 119.950 -0.314 0.000 2.579 151 F HA 0.944 5.455 4.527 -0.027 0.000 0.324 151 F C 0.020 175.538 175.800 -0.470 0.000 1.058 151 F CA -0.743 56.910 58.000 -0.578 0.000 0.944 151 F CB 1.713 40.022 39.000 -1.151 0.000 1.245 151 F HN 0.486 nan 8.300 nan 0.000 0.477 152 T N -0.199 114.112 114.554 -0.405 0.000 2.888 152 T HA 0.860 5.193 4.350 -0.027 0.000 0.284 152 T C -0.712 173.756 174.700 -0.387 0.000 1.017 152 T CA -0.608 61.184 62.100 -0.514 0.000 1.022 152 T CB 1.513 70.002 68.868 -0.631 0.000 1.013 152 T HN 1.194 nan 8.240 nan 0.000 0.465 153 A N 1.570 124.117 122.820 -0.454 0.000 2.318 153 A HA 0.652 4.956 4.320 -0.027 0.000 0.317 153 A C -0.599 176.648 177.584 -0.561 0.000 1.159 153 A CA -0.673 51.017 52.037 -0.578 0.000 0.799 153 A CB 1.089 19.903 19.000 -0.311 0.000 1.194 153 A HN 0.831 nan 8.150 nan 0.000 0.479 154 D N 3.193 123.271 120.400 -0.537 0.000 2.513 154 D HA 0.311 4.935 4.640 -0.027 0.000 0.295 154 D C -0.656 175.473 176.300 -0.286 0.000 1.202 154 D CA -0.078 53.763 54.000 -0.265 0.000 0.849 154 D CB -0.010 40.756 40.800 -0.058 0.000 1.116 154 D HN 0.465 nan 8.370 nan 0.000 0.502 155 L N 1.001 122.021 121.223 -0.338 0.000 2.397 155 L HA 0.505 4.829 4.340 -0.027 0.000 0.271 155 L C 1.386 178.147 176.870 -0.181 0.000 1.148 155 L CA -0.564 54.013 54.840 -0.440 0.000 0.825 155 L CB 1.195 42.881 42.059 -0.621 0.000 1.117 155 L HN 0.228 nan 8.230 nan 0.000 0.456 156 G N 1.187 109.943 108.800 -0.073 0.000 2.400 156 G HA2 0.257 4.201 3.960 -0.027 0.000 0.301 156 G HA3 0.257 4.201 3.960 -0.027 0.000 0.301 156 G C -1.363 173.622 174.900 0.142 0.000 1.154 156 G CA -0.315 44.831 45.100 0.076 0.000 0.852 156 G HN 0.511 nan 8.290 nan 0.000 0.511 157 Y N 2.188 122.428 120.300 -0.101 0.000 2.452 157 Y HA 0.292 4.828 4.550 -0.023 0.000 0.348 157 Y C 0.616 176.434 175.900 -0.137 0.000 0.985 157 Y CA -0.320 57.591 58.100 -0.314 0.000 1.214 157 Y CB -0.121 37.892 38.460 -0.745 0.000 1.136 157 Y HN 0.807 nan 8.280 nan 0.000 0.523 158 H N 2.301 121.068 119.070 -0.506 0.000 2.791 158 H HA -0.140 4.401 4.556 -0.025 0.000 0.302 158 H C -0.389 174.828 175.328 -0.185 0.000 1.198 158 H CA 0.451 56.240 56.048 -0.432 0.000 1.145 158 H CB -1.518 27.872 29.762 -0.620 0.000 1.385 158 H HN 0.821 nan 8.280 nan 0.000 0.409 163 G N -0.861 107.948 108.800 0.014 0.000 2.975 163 G HA2 0.774 4.718 3.960 -0.027 0.000 0.291 163 G HA3 0.774 4.718 3.960 -0.027 0.000 0.291 163 G C -1.696 173.157 174.900 -0.079 0.000 1.334 163 G CA -0.572 44.490 45.100 -0.062 0.000 0.843 163 G HN 0.633 nan 8.290 nan 0.000 0.548 164 T N -0.541 113.917 114.554 -0.160 0.000 2.916 164 T HA 0.543 4.876 4.350 -0.027 0.000 0.305 164 T C -1.920 172.604 174.700 -0.294 0.000 1.119 164 T CA -0.220 61.810 62.100 -0.117 0.000 1.008 164 T CB 1.740 70.596 68.868 -0.021 0.000 1.129 164 T HN 0.342 nan 8.240 nan 0.000 0.480 165 Y N 1.631 121.880 120.300 -0.086 0.000 2.331 165 Y HA 0.460 4.995 4.550 -0.025 0.000 0.334 165 Y C 0.484 176.335 175.900 -0.083 0.000 0.960 165 Y CA -0.690 57.325 58.100 -0.143 0.000 1.130 165 Y CB 1.440 39.848 38.460 -0.088 0.000 1.164 165 Y HN 0.592 nan 8.280 nan 0.000 0.458 166 N N 2.952 121.586 118.700 -0.111 0.000 2.370 166 N HA 0.627 5.351 4.740 -0.027 0.000 0.303 166 N C -1.797 173.558 175.510 -0.257 0.000 1.103 166 N CA -0.716 52.275 53.050 -0.099 0.000 0.848 166 N CB 1.569 39.732 38.487 -0.539 0.000 1.235 166 N HN 0.281 nan 8.380 nan 0.000 0.496 167 F N 0.147 120.250 119.950 0.256 0.000 2.536 167 F HA 0.468 4.980 4.527 -0.026 0.000 0.322 167 F C 0.948 177.004 175.800 0.427 0.000 1.144 167 F CA -0.397 57.801 58.000 0.329 0.000 0.924 167 F CB 2.080 41.293 39.000 0.355 0.000 1.181 167 F HN 0.694 nan 8.300 nan 0.000 0.438 168 G N 2.478 111.594 108.800 0.526 0.000 2.157 168 G HA2 -0.202 3.742 3.960 -0.027 0.000 0.239 168 G HA3 -0.202 3.742 3.960 -0.027 0.000 0.239 168 G C -0.472 174.740 174.900 0.519 0.000 0.982 168 G CA 0.134 45.520 45.100 0.476 0.000 0.650 168 G HN 1.150 nan 8.290 nan 0.000 0.527 169 F N -2.082 117.981 119.950 0.189 0.000 2.770 169 F HA 0.758 5.269 4.527 -0.027 0.000 0.313 169 F C -1.473 174.426 175.800 0.164 0.000 1.154 169 F CA -2.548 55.547 58.000 0.158 0.000 0.923 169 F CB 0.587 39.673 39.000 0.144 0.000 1.301 169 F HN 0.000 nan 8.300 nan 0.000 0.449 170 I N 2.448 123.093 120.570 0.125 0.000 2.359 170 I HA 0.242 4.396 4.170 -0.027 0.000 0.284 170 I C -0.497 175.757 176.117 0.229 0.000 1.018 170 I CA -0.202 61.164 61.300 0.111 0.000 1.173 170 I CB 1.008 39.146 38.000 0.230 0.000 1.326 170 I HN 0.533 nan 8.210 nan 0.000 0.462 171 D N 4.781 125.271 120.400 0.151 0.000 2.380 171 D HA -0.036 4.587 4.640 -0.027 0.000 0.270 171 D C 1.483 177.788 176.300 0.009 0.000 1.363 171 D CA 0.251 54.356 54.000 0.176 0.000 1.057 171 D CB 0.683 41.571 40.800 0.148 0.000 1.096 171 D HN 0.658 nan 8.370 nan 0.000 0.524 172 T N -0.395 114.161 114.554 0.004 0.000 3.077 172 T HA -0.124 4.210 4.350 -0.027 0.000 0.269 172 T C 1.715 176.109 174.700 -0.509 0.000 1.146 172 T CA 0.800 62.757 62.100 -0.238 0.000 1.091 172 T CB -0.042 68.772 68.868 -0.091 0.000 0.892 172 T HN 0.190 nan 8.240 nan 0.000 0.533 173 T N 1.128 115.506 114.554 -0.294 0.000 3.023 173 T HA 0.333 4.667 4.350 -0.027 0.000 0.266 173 T C 2.123 176.640 174.700 -0.304 0.000 1.093 173 T CA 0.817 62.773 62.100 -0.241 0.000 1.129 173 T CB -0.343 68.469 68.868 -0.094 0.000 0.899 173 T HN 0.619 nan 8.240 nan 0.000 0.491 174 A N 0.207 122.793 122.820 -0.390 0.000 2.169 174 A HA 0.359 4.663 4.320 -0.027 0.000 0.210 174 A C 0.573 177.941 177.584 -0.361 0.000 1.168 174 A CA -0.017 51.840 52.037 -0.299 0.000 0.813 174 A CB -0.088 18.785 19.000 -0.212 0.000 0.861 174 A HN 0.641 nan 8.150 nan 0.000 0.481 175 Y N -3.190 116.771 120.300 -0.565 0.000 2.662 175 Y HA 0.790 5.322 4.550 -0.030 0.000 0.335 175 Y C -0.285 175.476 175.900 -0.232 0.000 1.066 175 Y CA -1.266 56.590 58.100 -0.407 0.000 1.116 175 Y CB 0.450 38.576 38.460 -0.556 0.000 1.308 175 Y HN -0.201 nan 8.280 nan 0.000 0.502 176 T N 1.588 116.159 114.554 0.028 0.000 2.859 176 T HA 0.565 4.899 4.350 -0.027 0.000 0.281 176 T C 0.481 175.242 174.700 0.102 0.000 1.005 176 T CA 0.375 62.465 62.100 -0.017 0.000 1.025 176 T CB 0.885 69.743 68.868 -0.016 0.000 0.977 176 T HN 1.395 nan 8.240 nan 0.000 0.458 177 G N 3.111 111.933 108.800 0.037 0.000 2.556 177 G HA2 -0.232 3.712 3.960 -0.027 0.000 0.283 177 G HA3 -0.232 3.712 3.960 -0.027 0.000 0.283 177 G C 0.064 175.071 174.900 0.179 0.000 1.177 177 G CA -0.011 45.130 45.100 0.068 0.000 0.978 177 G HN 0.861 nan 8.290 nan 0.000 0.554 178 S N -0.049 115.730 115.700 0.131 0.000 2.549 178 S HA 0.659 5.113 4.470 -0.027 0.000 0.297 178 S C 0.516 175.117 174.600 0.002 0.000 1.115 178 S CA -0.477 57.791 58.200 0.113 0.000 1.059 178 S CB 1.127 64.363 63.200 0.061 0.000 1.046 178 S HN 0.596 nan 8.310 nan 0.000 0.506 179 I N 2.561 123.079 120.570 -0.086 0.000 2.416 179 I HA 0.178 4.332 4.170 -0.027 0.000 0.288 179 I C 0.153 176.193 176.117 -0.128 0.000 1.051 179 I CA -0.016 61.124 61.300 -0.267 0.000 1.375 179 I CB 0.914 38.669 38.000 -0.407 0.000 1.407 179 I HN 0.403 nan 8.210 nan 0.000 0.516 180 T N 6.028 120.472 114.554 -0.183 0.000 2.756 180 T HA 0.396 4.729 4.350 -0.027 0.000 0.290 180 T C -0.553 174.070 174.700 -0.129 0.000 0.985 180 T CA -0.306 61.760 62.100 -0.056 0.000 0.955 180 T CB 0.142 68.993 68.868 -0.027 0.000 0.930 180 T HN 0.148 nan 8.240 nan 0.000 0.451 181 Y N 1.627 121.907 120.300 -0.034 0.000 2.320 181 Y HA 0.590 5.124 4.550 -0.026 0.000 0.324 181 Y C 1.041 176.947 175.900 0.010 0.000 1.190 181 Y CA -0.420 57.654 58.100 -0.044 0.000 1.215 181 Y CB 1.704 40.138 38.460 -0.044 0.000 1.221 181 Y HN 0.483 nan 8.280 nan 0.000 0.486 182 T N 1.160 115.806 114.554 0.153 0.000 2.900 182 T HA 0.755 5.089 4.350 -0.027 0.000 0.303 182 T C -0.233 174.588 174.700 0.202 0.000 1.142 182 T CA -0.450 61.757 62.100 0.179 0.000 1.007 182 T CB 0.747 69.743 68.868 0.215 0.000 1.156 182 T HN 0.855 nan 8.240 nan 0.000 0.490 183 A N 1.934 124.881 122.820 0.212 0.000 2.262 183 A HA 0.715 5.018 4.320 -0.027 0.000 0.275 183 A C 0.397 178.127 177.584 0.242 0.000 1.402 183 A CA 0.109 52.261 52.037 0.191 0.000 0.817 183 A CB -0.332 18.757 19.000 0.148 0.000 1.271 183 A HN 1.236 nan 8.150 nan 0.000 0.520 184 S N -2.606 113.156 115.700 0.103 0.000 2.592 184 S HA 0.419 4.872 4.470 -0.027 0.000 0.275 184 S C 0.079 174.625 174.600 -0.091 0.000 1.169 184 S CA 0.243 58.449 58.200 0.011 0.000 0.958 184 S CB 1.012 64.243 63.200 0.051 0.000 1.095 184 S HN 1.461 nan 8.310 nan 0.000 0.471 185 T N 1.687 116.088 114.554 -0.255 0.000 3.086 185 T HA 0.267 4.600 4.350 -0.027 0.000 0.250 185 T C 1.336 175.842 174.700 -0.323 0.000 1.074 185 T CA 0.032 61.811 62.100 -0.534 0.000 0.988 185 T CB -0.095 68.248 68.868 -0.875 0.000 0.988 185 T HN 0.506 nan 8.240 nan 0.000 0.530 186 K N 1.465 121.767 120.400 -0.164 0.000 2.147 186 K HA 0.033 4.337 4.320 -0.027 0.000 0.205 186 K C 2.316 178.858 176.600 -0.097 0.000 1.049 186 K CA 1.283 57.503 56.287 -0.112 0.000 0.936 186 K CB -0.061 32.407 32.500 -0.054 0.000 0.722 186 K HN 0.476 nan 8.250 nan 0.000 0.446 187 Q N -1.845 117.914 119.800 -0.069 0.000 2.356 187 Q HA 0.166 4.490 4.340 -0.027 0.000 0.205 187 Q C 0.579 176.397 176.000 -0.303 0.000 0.901 187 Q CA 0.517 56.264 55.803 -0.092 0.000 0.938 187 Q CB 1.106 29.894 28.738 0.082 0.000 1.081 187 Q HN 0.470 nan 8.270 nan 0.000 0.517 188 G N 0.608 109.257 108.800 -0.252 0.000 2.157 188 G HA2 -0.228 3.716 3.960 -0.027 0.000 0.239 188 G HA3 -0.228 3.716 3.960 -0.027 0.000 0.239 188 G C -0.259 174.578 174.900 -0.106 0.000 0.982 188 G CA -0.364 44.606 45.100 -0.217 0.000 0.650 188 G HN 0.179 nan 8.290 nan 0.000 0.527 189 F N -0.746 119.338 119.950 0.222 0.000 2.403 189 F HA 0.667 5.178 4.527 -0.027 0.000 0.326 189 F C 0.729 176.707 175.800 0.297 0.000 1.081 189 F CA -1.805 56.376 58.000 0.301 0.000 1.041 189 F CB 0.525 39.694 39.000 0.282 0.000 1.234 189 F HN 0.064 nan 8.300 nan 0.000 0.503 190 W N 1.893 123.634 121.300 0.735 0.000 1.265 190 W HA 0.125 4.769 4.660 -0.026 0.000 0.544 190 W C 0.389 177.220 176.519 0.519 0.000 0.608 190 W CA -0.047 57.656 57.345 0.595 0.000 2.428 190 W CB -0.667 29.097 29.460 0.507 0.000 1.367 190 W HN 0.362 nan 8.180 nan 0.000 0.180 191 E N 3.049 123.590 120.200 0.568 0.000 2.200 191 E HA 0.169 4.502 4.350 -0.027 0.000 0.283 191 E C 0.030 176.914 176.600 0.474 0.000 1.015 191 E CA -0.597 56.086 56.400 0.470 0.000 0.819 191 E CB 0.905 30.808 29.700 0.338 0.000 1.081 191 E HN 0.331 nan 8.360 nan 0.000 0.397 192 W N 2.359 123.756 121.300 0.161 0.000 3.098 192 W HA 0.551 5.194 4.660 -0.029 0.000 0.367 192 W C -1.618 174.934 176.519 0.055 0.000 1.163 192 W CA -1.049 56.359 57.345 0.105 0.000 1.113 192 W CB 0.579 30.101 29.460 0.104 0.000 1.501 192 W HN 0.243 nan 8.180 nan 0.000 0.598 193 T N 2.066 116.547 114.554 -0.123 0.000 2.906 193 T HA 0.275 4.608 4.350 -0.027 0.000 0.302 193 T C -0.371 174.009 174.700 -0.533 0.000 1.002 193 T CA -0.194 61.672 62.100 -0.390 0.000 0.988 193 T CB 1.204 70.026 68.868 -0.077 0.000 0.972 193 T HN 0.543 nan 8.240 nan 0.000 0.447 194 S N 1.841 116.962 115.700 -0.964 0.000 2.592 194 S HA 0.255 4.708 4.470 -0.027 0.000 0.271 194 S C 1.488 176.063 174.600 -0.041 0.000 1.326 194 S CA -0.161 57.717 58.200 -0.536 0.000 1.024 194 S CB 0.544 63.454 63.200 -0.483 0.000 0.921 194 S HN 0.808 nan 8.310 nan 0.000 0.527 195 T N 0.842 115.496 114.554 0.166 0.000 3.086 195 T HA 0.570 4.903 4.350 -0.027 0.000 0.250 195 T C 0.872 175.746 174.700 0.291 0.000 1.074 195 T CA 0.213 62.434 62.100 0.203 0.000 0.988 195 T CB -0.236 68.760 68.868 0.213 0.000 0.988 195 T HN 1.210 nan 8.240 nan 0.000 0.530 196 G N 0.721 109.688 108.800 0.279 0.000 2.350 196 G HA2 0.415 4.359 3.960 -0.027 0.000 0.276 196 G HA3 0.415 4.359 3.960 -0.027 0.000 0.276 196 G C -1.999 172.823 174.900 -0.131 0.000 1.313 196 G CA -0.481 44.593 45.100 -0.043 0.000 0.903 196 G HN 0.799 nan 8.290 nan 0.000 0.490 197 Y N -2.055 117.701 120.300 -0.907 0.000 2.624 197 Y HA 0.891 5.424 4.550 -0.028 0.000 0.334 197 Y C -0.427 175.027 175.900 -0.743 0.000 1.155 197 Y CA -0.950 56.787 58.100 -0.604 0.000 1.046 197 Y CB 1.152 39.441 38.460 -0.285 0.000 1.316 197 Y HN 1.807 nan 8.280 nan 0.000 0.457 198 A N 1.520 124.061 122.820 -0.465 0.000 2.413 198 A HA 0.833 5.137 4.320 -0.027 0.000 0.307 198 A C -1.868 175.586 177.584 -0.218 0.000 1.087 198 A CA -0.908 50.937 52.037 -0.321 0.000 0.750 198 A CB 1.701 20.638 19.000 -0.105 0.000 1.296 198 A HN 0.878 nan 8.150 nan 0.000 0.423 199 V N 2.183 122.073 119.914 -0.039 0.000 2.384 199 V HA 0.633 4.737 4.120 -0.027 0.000 0.287 199 V C 1.199 177.291 176.094 -0.004 0.000 1.020 199 V CA 0.556 62.900 62.300 0.074 0.000 0.850 199 V CB 0.251 32.180 31.823 0.176 0.000 0.987 199 V HN 2.116 nan 8.190 nan 0.000 0.436 200 G N 5.014 113.815 108.800 0.001 0.000 2.634 200 G HA2 -0.320 3.623 3.960 -0.027 0.000 0.309 200 G HA3 -0.320 3.623 3.960 -0.027 0.000 0.309 200 G C 1.003 175.873 174.900 -0.050 0.000 1.265 200 G CA 0.569 45.649 45.100 -0.035 0.000 0.998 200 G HN 0.791 nan 8.290 nan 0.000 0.551 201 S N 1.815 117.485 115.700 -0.050 0.000 2.754 201 S HA 0.347 4.800 4.470 -0.027 0.000 0.223 201 S C 1.745 176.317 174.600 -0.046 0.000 0.951 201 S CA 1.167 59.338 58.200 -0.048 0.000 0.954 201 S CB -0.462 62.712 63.200 -0.044 0.000 0.780 201 S HN 1.063 nan 8.310 nan 0.000 0.509 202 G N 0.862 109.632 108.800 -0.051 0.000 2.751 202 G HA2 0.329 4.273 3.960 -0.027 0.000 0.187 202 G HA3 0.329 4.273 3.960 -0.027 0.000 0.187 202 G C 0.060 174.923 174.900 -0.061 0.000 1.733 202 G CA 0.181 45.248 45.100 -0.055 0.000 0.898 202 G HN 0.431 nan 8.290 nan 0.000 0.408 203 F N -0.746 119.086 119.950 -0.197 0.000 2.914 203 F HA 0.680 5.190 4.527 -0.028 0.000 0.379 203 F C -0.808 174.822 175.800 -0.285 0.000 1.324 203 F CA -0.987 56.860 58.000 -0.256 0.000 1.112 203 F CB 1.803 40.692 39.000 -0.185 0.000 1.574 203 F HN 0.192 nan 8.300 nan 0.000 0.483 204 S N 1.143 116.702 115.700 -0.236 0.000 2.737 204 S HA 0.504 4.958 4.470 -0.027 0.000 0.269 204 S C -1.110 173.470 174.600 -0.034 0.000 1.150 204 S CA -0.564 57.635 58.200 -0.002 0.000 1.077 204 S CB 1.221 64.503 63.200 0.136 0.000 1.075 204 S HN 0.701 nan 8.310 nan 0.000 0.476 205 T N 1.665 116.210 114.554 -0.014 0.000 3.041 205 T HA 0.419 4.753 4.350 -0.027 0.000 0.321 205 T C -0.948 173.783 174.700 0.052 0.000 1.184 205 T CA -0.375 61.745 62.100 0.033 0.000 1.050 205 T CB 1.139 70.042 68.868 0.058 0.000 1.159 205 T HN 0.336 nan 8.240 nan 0.000 0.469 206 S N 4.479 120.201 115.700 0.036 0.000 2.455 206 S HA 0.465 4.918 4.470 -0.027 0.000 0.278 206 S C 0.166 174.760 174.600 -0.010 0.000 1.216 206 S CA -0.354 57.853 58.200 0.012 0.000 1.055 206 S CB -0.366 62.839 63.200 0.008 0.000 0.939 206 S HN 0.518 nan 8.310 nan 0.000 0.494 212 G N 1.316 110.034 108.800 -0.137 0.000 2.619 212 G HA2 0.601 4.545 3.960 -0.027 0.000 0.305 212 G HA3 0.601 4.545 3.960 -0.027 0.000 0.305 212 G C -0.942 174.073 174.900 0.193 0.000 1.330 212 G CA -0.596 44.558 45.100 0.091 0.000 0.789 212 G HN 0.719 nan 8.290 nan 0.000 0.487 213 I N -1.940 118.814 120.570 0.307 0.000 2.493 213 I HA 0.816 4.969 4.170 -0.027 0.000 0.298 213 I C 0.310 176.742 176.117 0.526 0.000 0.998 213 I CA -1.200 60.334 61.300 0.390 0.000 1.137 213 I CB 2.182 40.252 38.000 0.116 0.000 1.310 213 I HN 0.669 nan 8.210 nan 0.000 0.445 214 A N 4.000 127.178 122.820 0.597 0.000 2.444 214 A HA 0.274 4.577 4.320 -0.027 0.000 0.273 214 A C -0.467 177.396 177.584 0.466 0.000 1.136 214 A CA 0.055 52.389 52.037 0.495 0.000 0.799 214 A CB -0.176 19.006 19.000 0.303 0.000 1.081 214 A HN 0.757 nan 8.150 nan 0.000 0.509 215 D N 2.778 123.406 120.400 0.379 0.000 2.375 215 D HA 0.185 4.808 4.640 -0.027 0.000 0.259 215 D C 1.370 177.833 176.300 0.272 0.000 1.235 215 D CA 0.303 54.489 54.000 0.310 0.000 0.924 215 D CB 0.817 41.761 40.800 0.240 0.000 1.143 215 D HN 0.499 nan 8.370 nan 0.000 0.529 216 T N -0.449 114.254 114.554 0.248 0.000 2.977 216 T HA -0.037 4.296 4.350 -0.027 0.000 0.271 216 T C 1.663 176.504 174.700 0.234 0.000 1.105 216 T CA 0.912 63.150 62.100 0.229 0.000 1.116 216 T CB 0.005 69.011 68.868 0.229 0.000 0.878 216 T HN 0.297 nan 8.240 nan 0.000 0.509 217 G N 0.277 109.207 108.800 0.216 0.000 2.985 217 G HA2 0.273 4.217 3.960 -0.027 0.000 0.209 217 G HA3 0.273 4.217 3.960 -0.027 0.000 0.209 217 G C 0.242 175.253 174.900 0.184 0.000 1.165 217 G CA -0.168 45.047 45.100 0.191 0.000 0.776 217 G HN 0.502 nan 8.290 nan 0.000 0.541 218 T N 0.143 114.821 114.554 0.207 0.000 2.797 218 T HA 0.365 4.698 4.350 -0.027 0.000 0.279 218 T C 1.378 176.209 174.700 0.219 0.000 0.991 218 T CA -0.369 61.856 62.100 0.208 0.000 0.979 218 T CB 1.936 70.940 68.868 0.227 0.000 0.943 218 T HN -0.014 nan 8.240 nan 0.000 0.444 219 T N 3.053 117.722 114.554 0.192 0.000 2.701 219 T HA 0.095 4.428 4.350 -0.027 0.000 0.263 219 T C 0.964 175.730 174.700 0.110 0.000 1.040 219 T CA 0.999 63.205 62.100 0.176 0.000 1.147 219 T CB -0.087 68.843 68.868 0.104 0.000 0.865 219 T HN 0.321 nan 8.240 nan 0.000 0.426 220 L N 0.359 121.580 121.223 -0.004 0.000 2.376 220 L HA 0.566 4.890 4.340 -0.027 0.000 0.267 220 L C -0.552 176.147 176.870 -0.285 0.000 1.035 220 L CA -1.274 53.404 54.840 -0.269 0.000 0.800 220 L CB 0.764 42.499 42.059 -0.540 0.000 1.290 220 L HN 0.100 nan 8.230 nan 0.000 0.462 221 L N 0.885 121.833 121.223 -0.459 0.000 2.257 221 L HA 0.341 4.665 4.340 -0.027 0.000 0.290 221 L C -1.253 175.191 176.870 -0.711 0.000 1.044 221 L CA 0.100 54.642 54.840 -0.497 0.000 0.810 221 L CB 0.183 41.955 42.059 -0.478 0.000 1.193 221 L HN 0.177 nan 8.230 nan 0.000 0.425 222 Y N 6.081 126.193 120.300 -0.314 0.000 2.369 222 Y HA 0.621 5.155 4.550 -0.026 0.000 0.337 222 Y C -0.434 175.279 175.900 -0.312 0.000 0.961 222 Y CA -0.555 57.399 58.100 -0.244 0.000 1.186 222 Y CB 1.223 39.597 38.460 -0.143 0.000 1.139 222 Y HN 0.395 nan 8.280 nan 0.000 0.494 223 L N 5.536 126.656 121.223 -0.172 0.000 2.327 223 L HA 0.661 4.984 4.340 -0.027 0.000 0.258 223 L C -2.436 174.360 176.870 -0.123 0.000 1.024 223 L CA -3.143 51.560 54.840 -0.228 0.000 0.825 223 L CB 1.989 43.820 42.059 -0.380 0.000 1.386 223 L HN 0.315 nan 8.230 nan 0.000 0.417 224 P HA 0.116 nan 4.420 nan 0.000 0.270 224 P C -0.004 177.264 177.300 -0.054 0.000 1.223 224 P CA 0.039 63.105 63.100 -0.056 0.000 0.785 224 P CB 0.549 32.217 31.700 -0.053 0.000 0.923 225 A N 2.065 124.884 122.820 -0.002 0.000 1.908 225 A HA -0.209 4.095 4.320 -0.027 0.000 0.218 225 A C 2.048 179.643 177.584 0.018 0.000 1.181 225 A CA 2.708 54.768 52.037 0.038 0.000 0.627 225 A CB -2.226 16.811 19.000 0.062 0.000 0.818 225 A HN 0.659 nan 8.150 nan 0.000 0.445 226 T N -1.796 112.759 114.554 0.001 0.000 2.624 226 T HA -0.212 4.122 4.350 -0.027 0.000 0.268 226 T C 1.686 176.352 174.700 -0.056 0.000 1.041 226 T CA 1.993 64.092 62.100 -0.002 0.000 1.159 226 T CB -1.089 67.784 68.868 0.008 0.000 0.863 226 T HN 0.123 nan 8.240 nan 0.000 0.434 227 V N 1.056 120.873 119.914 -0.161 0.000 2.358 227 V HA -0.080 4.023 4.120 -0.027 0.000 0.246 227 V C 2.956 178.883 176.094 -0.278 0.000 1.047 227 V CA 1.268 63.342 62.300 -0.377 0.000 1.035 227 V CB -0.594 30.916 31.823 -0.522 0.000 0.658 227 V HN 0.405 nan 8.190 nan 0.000 0.452 228 V N -0.514 119.267 119.914 -0.221 0.000 2.453 228 V HA -0.207 3.897 4.120 -0.027 0.000 0.247 228 V C 2.653 178.637 176.094 -0.184 0.000 1.048 228 V CA 2.153 64.310 62.300 -0.238 0.000 1.049 228 V CB -0.390 31.328 31.823 -0.176 0.000 0.672 228 V HN 0.609 nan 8.190 nan 0.000 0.457 229 S N 0.192 115.855 115.700 -0.061 0.000 2.368 229 S HA -0.197 4.257 4.470 -0.027 0.000 0.225 229 S C 2.138 176.754 174.600 0.026 0.000 1.030 229 S CA 1.679 59.901 58.200 0.037 0.000 0.999 229 S CB -0.320 62.947 63.200 0.111 0.000 0.844 229 S HN 0.610 nan 8.310 nan 0.000 0.459 230 A N -0.222 122.609 122.820 0.018 0.000 1.972 230 A HA -0.043 4.261 4.320 -0.027 0.000 0.219 230 A C 1.990 179.586 177.584 0.020 0.000 1.169 230 A CA 1.594 53.663 52.037 0.053 0.000 0.635 230 A CB -0.999 18.082 19.000 0.135 0.000 0.810 230 A HN 0.781 nan 8.150 nan 0.000 0.446 231 Y N -1.596 118.600 120.300 -0.173 0.000 2.184 231 Y HA -0.164 4.368 4.550 -0.031 0.000 0.290 231 Y C 1.938 177.596 175.900 -0.403 0.000 1.129 231 Y CA 1.607 59.515 58.100 -0.321 0.000 1.144 231 Y CB -0.357 37.752 38.460 -0.585 0.000 0.995 231 Y HN 0.428 nan 8.280 nan 0.000 0.513 232 W N -0.464 120.690 121.300 -0.243 0.000 2.770 232 W HA 0.146 4.792 4.660 -0.023 0.000 0.256 232 W C 2.441 178.863 176.519 -0.162 0.000 1.291 232 W CA 0.680 57.861 57.345 -0.274 0.000 1.396 232 W CB -0.185 29.107 29.460 -0.280 0.000 1.114 232 W HN 0.109 nan 8.180 nan 0.000 0.637 233 A N -0.132 122.732 122.820 0.073 0.000 2.084 233 A HA -0.236 4.067 4.320 -0.027 0.000 0.221 233 A C 1.835 179.409 177.584 -0.016 0.000 1.161 233 A CA 1.362 53.429 52.037 0.049 0.000 0.653 233 A CB -0.306 18.715 19.000 0.035 0.000 0.802 233 A HN 0.217 nan 8.150 nan 0.000 0.457 234 Q N -0.788 118.933 119.800 -0.132 0.000 2.360 234 Q HA 0.182 4.506 4.340 -0.027 0.000 0.202 234 Q C -0.378 175.539 176.000 -0.140 0.000 0.915 234 Q CA 0.282 55.991 55.803 -0.156 0.000 0.943 234 Q CB 0.384 28.977 28.738 -0.242 0.000 1.064 234 Q HN 0.377 nan 8.270 nan 0.000 0.511 235 V N 2.451 122.322 119.914 -0.071 0.000 2.328 235 V HA 0.181 4.284 4.120 -0.027 0.000 0.278 235 V C 0.076 176.242 176.094 0.121 0.000 1.021 235 V CA -0.768 61.554 62.300 0.037 0.000 0.838 235 V CB 1.304 33.236 31.823 0.182 0.000 0.999 235 V HN 0.133 nan 8.190 nan 0.000 0.447 236 S N 3.151 118.904 115.700 0.088 0.000 2.544 236 S HA 0.468 4.922 4.470 -0.027 0.000 0.290 236 S C 0.799 175.474 174.600 0.126 0.000 1.276 236 S CA 0.214 58.469 58.200 0.091 0.000 1.075 236 S CB 0.513 63.753 63.200 0.067 0.000 0.849 236 S HN 2.023 nan 8.310 nan 0.000 0.494 237 G N 2.531 111.396 108.800 0.110 0.000 2.780 237 G HA2 0.145 4.089 3.960 -0.027 0.000 0.364 237 G HA3 0.145 4.089 3.960 -0.027 0.000 0.364 237 G C -0.668 174.296 174.900 0.107 0.000 1.045 237 G CA -0.469 44.690 45.100 0.099 0.000 1.202 237 G HN 1.416 nan 8.290 nan 0.000 0.534 238 K N -1.265 119.129 120.400 -0.010 0.000 3.302 238 K HA 0.305 4.609 4.320 -0.027 0.000 0.404 238 K C -0.913 175.511 176.600 -0.294 0.000 1.216 238 K CA -0.477 55.771 56.287 -0.065 0.000 0.970 238 K CB -0.079 32.387 32.500 -0.056 0.000 1.260 238 K HN 0.965 nan 8.250 nan 0.000 0.429 239 S N 1.257 116.631 115.700 -0.543 0.000 2.488 239 S HA 0.190 4.644 4.470 -0.027 0.000 0.278 239 S C -0.432 173.966 174.600 -0.337 0.000 1.259 239 S CA -0.147 57.607 58.200 -0.744 0.000 1.061 239 S CB 0.426 63.088 63.200 -0.897 0.000 0.910 239 S HN 0.464 nan 8.310 nan 0.000 0.491 240 S N 2.918 118.467 115.700 -0.251 0.000 2.442 240 S HA 0.281 4.735 4.470 -0.027 0.000 0.297 240 S C 1.279 175.824 174.600 -0.092 0.000 1.131 240 S CA -0.771 57.353 58.200 -0.127 0.000 1.092 240 S CB 0.943 64.098 63.200 -0.076 0.000 0.998 240 S HN 0.867 nan 8.310 nan 0.000 0.478 241 S N 3.145 118.802 115.700 -0.071 0.000 2.436 241 S HA -0.094 4.359 4.470 -0.027 0.000 0.228 241 S C 1.892 176.475 174.600 -0.028 0.000 1.014 241 S CA 0.945 59.116 58.200 -0.047 0.000 0.950 241 S CB -0.393 62.783 63.200 -0.041 0.000 0.784 241 S HN 0.719 nan 8.310 nan 0.000 0.504 242 S N 2.436 118.120 115.700 -0.026 0.000 2.355 242 S HA -0.048 4.406 4.470 -0.027 0.000 0.222 242 S C 2.043 176.637 174.600 -0.009 0.000 1.031 242 S CA 0.964 59.154 58.200 -0.018 0.000 0.993 242 S CB -1.015 62.174 63.200 -0.019 0.000 0.859 242 S HN 0.703 nan 8.310 nan 0.000 0.453 243 V N 0.212 120.128 119.914 0.004 0.000 3.174 243 V HA 0.533 4.637 4.120 -0.027 0.000 0.254 243 V C 1.173 177.307 176.094 0.066 0.000 1.120 243 V CA 0.871 63.188 62.300 0.030 0.000 1.114 243 V CB -0.778 31.091 31.823 0.076 0.000 0.756 243 V HN 0.983 nan 8.190 nan 0.000 0.467 244 G N -0.759 108.076 108.800 0.058 0.000 2.414 244 G HA2 0.387 4.330 3.960 -0.027 0.000 0.256 244 G HA3 0.387 4.330 3.960 -0.027 0.000 0.256 244 G C 0.568 175.551 174.900 0.139 0.000 1.128 244 G CA -0.010 45.132 45.100 0.070 0.000 0.944 244 G HN 2.095 nan 8.290 nan 0.000 0.500 245 G N -1.606 107.240 108.800 0.077 0.000 2.341 245 G HA2 0.520 4.464 3.960 -0.027 0.000 0.293 245 G HA3 0.520 4.464 3.960 -0.027 0.000 0.293 245 G C -0.792 173.999 174.900 -0.181 0.000 1.298 245 G CA -0.618 44.493 45.100 0.017 0.000 0.868 245 G HN 0.798 nan 8.290 nan 0.000 0.540 246 Y N 0.111 120.228 120.300 -0.305 0.000 2.377 246 Y HA 0.433 4.968 4.550 -0.026 0.000 0.330 246 Y C 1.211 176.754 175.900 -0.595 0.000 1.108 246 Y CA 0.347 58.135 58.100 -0.521 0.000 1.308 246 Y CB 1.301 39.215 38.460 -0.909 0.000 1.216 246 Y HN 0.606 nan 8.280 nan 0.000 0.518 247 V N 2.133 121.860 119.914 -0.311 0.000 3.001 247 V HA 0.839 4.943 4.120 -0.027 0.000 0.314 247 V C -0.981 175.018 176.094 -0.159 0.000 1.099 247 V CA -1.344 60.831 62.300 -0.208 0.000 0.989 247 V CB 1.991 33.756 31.823 -0.096 0.000 1.040 247 V HN 0.577 nan 8.190 nan 0.000 0.434 248 F N 0.343 120.167 119.950 -0.211 0.000 2.613 248 F HA 0.987 5.499 4.527 -0.025 0.000 0.310 248 F C -3.132 172.674 175.800 0.010 0.000 1.085 248 F CA -3.084 54.855 58.000 -0.101 0.000 0.945 248 F CB 1.315 40.292 39.000 -0.038 0.000 1.298 248 F HN 0.365 nan 8.300 nan 0.000 0.455 249 P HA 0.074 nan 4.420 nan 0.000 0.267 249 P C 0.485 177.762 177.300 -0.038 0.000 1.205 249 P CA -0.098 62.982 63.100 -0.032 0.000 0.765 249 P CB 0.815 32.551 31.700 0.061 0.000 0.828 250 c N 1.863 120.376 118.600 -0.146 0.000 2.401 250 c HA -0.113 4.440 4.570 -0.027 0.000 0.286 250 c C 2.267 176.426 174.090 0.116 0.000 1.332 250 c CA 1.823 58.106 56.329 -0.077 0.000 1.795 250 c CB -1.805 40.665 42.510 -0.066 0.000 1.922 250 c HN 0.655 nan 8.230 nan 0.000 0.520 251 S N 0.092 115.861 115.700 0.114 0.000 2.605 251 S HA 0.447 4.901 4.470 -0.027 0.000 0.217 251 S C 0.508 175.208 174.600 0.167 0.000 0.958 251 S CA 0.289 58.563 58.200 0.124 0.000 0.919 251 S CB -0.155 63.093 63.200 0.081 0.000 0.780 251 S HN 0.541 nan 8.310 nan 0.000 0.507 252 A N 2.350 125.328 122.820 0.263 0.000 2.302 252 A HA 0.599 4.902 4.320 -0.027 0.000 0.285 252 A C 0.568 178.279 177.584 0.211 0.000 1.105 252 A CA -0.442 51.750 52.037 0.258 0.000 0.816 252 A CB 0.233 19.468 19.000 0.391 0.000 1.067 252 A HN 0.488 nan 8.150 nan 0.000 0.489 253 T N 0.693 115.313 114.554 0.111 0.000 2.767 253 T HA 0.564 4.898 4.350 -0.027 0.000 0.288 253 T C -0.275 174.416 174.700 -0.016 0.000 0.963 253 T CA -0.471 61.663 62.100 0.057 0.000 1.019 253 T CB 0.283 69.172 68.868 0.035 0.000 0.923 253 T HN 0.403 nan 8.240 nan 0.000 0.468 254 L N 5.346 126.543 121.223 -0.043 0.000 2.278 254 L HA 0.366 4.690 4.340 -0.027 0.000 0.287 254 L C -1.830 174.989 176.870 -0.086 0.000 1.072 254 L CA -2.125 52.638 54.840 -0.128 0.000 0.819 254 L CB 0.643 42.640 42.059 -0.103 0.000 1.176 254 L HN 0.482 nan 8.230 nan 0.000 0.435 255 P HA 0.098 nan 4.420 nan 0.000 0.272 255 P C -0.306 177.027 177.300 0.055 0.000 1.230 255 P CA -0.481 62.574 63.100 -0.076 0.000 0.788 255 P CB 0.757 32.357 31.700 -0.166 0.000 0.949 256 S N 0.902 116.619 115.700 0.028 0.000 2.608 256 S HA 0.458 4.912 4.470 -0.027 0.000 0.261 256 S C -0.589 174.110 174.600 0.166 0.000 1.314 256 S CA -0.333 57.888 58.200 0.035 0.000 0.992 256 S CB 0.114 63.279 63.200 -0.059 0.000 0.935 256 S HN 0.377 nan 8.310 nan 0.000 0.564 257 F N 0.418 120.343 119.950 -0.043 0.000 2.536 257 F HA 0.462 4.974 4.527 -0.026 0.000 0.322 257 F C -0.455 175.359 175.800 0.023 0.000 1.144 257 F CA -0.303 57.686 58.000 -0.019 0.000 0.924 257 F CB 1.854 40.741 39.000 -0.188 0.000 1.181 257 F HN 0.669 nan 8.300 nan 0.000 0.438 258 T N 7.344 121.538 114.554 -0.600 0.000 2.795 258 T HA 0.540 4.874 4.350 -0.027 0.000 0.282 258 T C -0.821 173.729 174.700 -0.250 0.000 0.980 258 T CA -0.176 61.721 62.100 -0.338 0.000 1.012 258 T CB 0.432 69.185 68.868 -0.191 0.000 0.936 258 T HN 0.403 nan 8.240 nan 0.000 0.457 259 F N -0.071 119.882 119.950 0.005 0.000 2.598 259 F HA 0.870 5.385 4.527 -0.020 0.000 0.327 259 F C 0.241 176.151 175.800 0.184 0.000 1.057 259 F CA -1.704 56.396 58.000 0.167 0.000 0.957 259 F CB 0.888 40.111 39.000 0.372 0.000 1.278 259 F HN 0.575 nan 8.300 nan 0.000 0.484 260 G N 0.825 109.931 108.800 0.510 0.000 2.322 260 G HA2 0.507 4.451 3.960 -0.027 0.000 0.309 260 G HA3 0.507 4.451 3.960 -0.027 0.000 0.309 260 G C -1.547 173.558 174.900 0.342 0.000 1.121 260 G CA -0.714 44.582 45.100 0.326 0.000 0.886 260 G HN 1.136 nan 8.290 nan 0.000 0.447 261 V N 4.252 124.243 119.914 0.128 0.000 2.350 261 V HA 0.732 4.835 4.120 -0.027 0.000 0.285 261 V C 0.990 177.127 176.094 0.071 0.000 1.014 261 V CA 0.907 63.288 62.300 0.135 0.000 0.831 261 V CB 0.475 32.212 31.823 -0.142 0.000 1.000 261 V HN 1.898 nan 8.190 nan 0.000 0.433 262 G N 6.128 115.006 108.800 0.131 0.000 2.698 262 G HA2 -0.397 3.546 3.960 -0.027 0.000 0.337 262 G HA3 -0.397 3.546 3.960 -0.027 0.000 0.337 262 G C 1.121 176.028 174.900 0.011 0.000 1.286 262 G CA 1.271 46.419 45.100 0.079 0.000 1.000 262 G HN 2.044 nan 8.290 nan 0.000 0.547 263 S N 0.622 116.306 115.700 -0.027 0.000 2.558 263 S HA 0.617 5.070 4.470 -0.027 0.000 0.217 263 S C 1.073 175.590 174.600 -0.139 0.000 0.975 263 S CA 1.139 59.286 58.200 -0.087 0.000 0.912 263 S CB 0.149 63.311 63.200 -0.064 0.000 0.776 263 S HN 1.781 nan 8.310 nan 0.000 0.526 264 A N 2.079 124.833 122.820 -0.111 0.000 2.252 264 A HA 0.771 5.074 4.320 -0.027 0.000 0.305 264 A C 0.220 177.683 177.584 -0.202 0.000 1.097 264 A CA -0.867 51.084 52.037 -0.144 0.000 0.849 264 A CB 0.698 19.635 19.000 -0.106 0.000 1.142 264 A HN 0.397 nan 8.150 nan 0.000 0.499 265 R N 0.430 120.786 120.500 -0.240 0.000 2.574 265 R HA 0.436 4.759 4.340 -0.027 0.000 0.288 265 R C -1.610 174.467 176.300 -0.372 0.000 1.004 265 R CA -0.613 55.305 56.100 -0.304 0.000 0.895 265 R CB 1.544 31.668 30.300 -0.294 0.000 1.191 265 R HN 0.571 nan 8.270 nan 0.000 0.444 266 I N 3.157 123.344 120.570 -0.637 0.000 2.339 266 I HA 0.283 4.437 4.170 -0.027 0.000 0.290 266 I C 0.200 175.985 176.117 -0.553 0.000 0.994 266 I CA -0.906 59.978 61.300 -0.694 0.000 1.191 266 I CB 1.624 38.930 38.000 -1.156 0.000 1.343 266 I HN 0.238 nan 8.210 nan 0.000 0.458 267 V N 7.523 127.254 119.914 -0.304 0.000 2.383 267 V HA 0.352 4.455 4.120 -0.027 0.000 0.275 267 V C 0.417 176.401 176.094 -0.183 0.000 1.036 267 V CA -0.519 61.651 62.300 -0.217 0.000 0.889 267 V CB 1.761 33.474 31.823 -0.184 0.000 0.985 267 V HN 0.444 nan 8.190 nan 0.000 0.459 268 I N 8.191 128.705 120.570 -0.093 0.000 2.308 268 I HA 0.264 4.417 4.170 -0.027 0.000 0.293 268 I C -2.193 173.719 176.117 -0.342 0.000 1.078 268 I CA -1.678 59.523 61.300 -0.164 0.000 1.292 268 I CB 0.966 39.028 38.000 0.104 0.000 1.423 268 I HN 0.412 nan 8.210 nan 0.000 0.493 269 P HA 0.026 nan 4.420 nan 0.000 0.269 269 P C 1.077 178.185 177.300 -0.320 0.000 1.215 269 P CA -0.030 62.756 63.100 -0.523 0.000 0.780 269 P CB 0.786 32.034 31.700 -0.753 0.000 0.898 270 G N 1.373 110.088 108.800 -0.142 0.000 2.470 270 G HA2 -0.229 3.715 3.960 -0.027 0.000 0.220 270 G HA3 -0.229 3.715 3.960 -0.027 0.000 0.220 270 G C 1.070 175.980 174.900 0.017 0.000 1.121 270 G CA 0.436 45.515 45.100 -0.036 0.000 0.766 270 G HN 0.399 nan 8.290 nan 0.000 0.553 271 D N -0.273 120.133 120.400 0.009 0.000 2.218 271 D HA -0.077 4.546 4.640 -0.027 0.000 0.204 271 D C 1.855 178.274 176.300 0.198 0.000 0.976 271 D CA 0.541 54.606 54.000 0.109 0.000 0.853 271 D CB -0.122 40.715 40.800 0.062 0.000 0.939 271 D HN 0.349 nan 8.370 nan 0.000 0.481 272 Y N 0.237 120.417 120.300 -0.201 0.000 2.421 272 Y HA 0.008 4.545 4.550 -0.022 0.000 0.292 272 Y C 2.194 178.141 175.900 0.079 0.000 1.136 272 Y CA 0.156 58.200 58.100 -0.093 0.000 1.255 272 Y CB -0.464 37.928 38.460 -0.113 0.000 0.991 272 Y HN 0.042 nan 8.280 nan 0.000 0.552 273 I N -1.010 119.712 120.570 0.253 0.000 3.603 273 I HA -0.032 4.122 4.170 -0.027 0.000 0.297 273 I C 0.361 176.735 176.117 0.430 0.000 1.269 273 I CA 0.199 61.664 61.300 0.275 0.000 1.361 273 I CB 0.069 38.089 38.000 0.032 0.000 1.063 273 I HN -0.118 nan 8.210 nan 0.000 0.448 274 D N 0.660 121.271 120.400 0.352 0.000 2.339 274 D HA 0.051 4.675 4.640 -0.027 0.000 0.256 274 D C -0.112 176.358 176.300 0.282 0.000 1.214 274 D CA 0.228 54.517 54.000 0.482 0.000 0.877 274 D CB 0.557 41.606 40.800 0.414 0.000 1.111 274 D HN 0.029 nan 8.370 nan 0.000 0.478 275 F N 2.096 122.298 119.950 0.420 0.000 2.735 275 F HA 0.331 4.841 4.527 -0.027 0.000 0.304 275 F C 1.334 177.297 175.800 0.271 0.000 1.119 275 F CA 0.349 58.553 58.000 0.339 0.000 1.280 275 F CB 0.449 39.693 39.000 0.407 0.000 0.994 275 F HN 0.606 nan 8.300 nan 0.000 0.520 276 G N 1.103 110.092 108.800 0.314 0.000 2.828 276 G HA2 -0.205 3.739 3.960 -0.027 0.000 0.463 276 G HA3 -0.205 3.739 3.960 -0.027 0.000 0.463 276 G C -2.896 172.072 174.900 0.115 0.000 1.394 276 G CA -1.465 43.731 45.100 0.161 0.000 0.862 276 G HN -0.008 nan 8.290 nan 0.000 0.540 277 P HA 0.245 nan 4.420 nan 0.000 0.265 277 P C 1.390 178.706 177.300 0.027 0.000 1.193 277 P CA 0.338 63.440 63.100 0.004 0.000 0.765 277 P CB 0.242 31.939 31.700 -0.005 0.000 0.823 278 I N -0.472 120.110 120.570 0.021 0.000 2.567 278 I HA -0.030 4.124 4.170 -0.027 0.000 0.257 278 I C 0.562 176.662 176.117 -0.028 0.000 1.184 278 I CA 1.401 62.712 61.300 0.018 0.000 1.451 278 I CB -0.187 37.835 38.000 0.038 0.000 1.089 278 I HN 0.053 nan 8.210 nan 0.000 0.441 279 S N -0.578 115.110 115.700 -0.021 0.000 2.541 279 S HA 0.423 4.877 4.470 -0.027 0.000 0.271 279 S C -0.344 174.244 174.600 -0.019 0.000 1.133 279 S CA -0.662 57.522 58.200 -0.026 0.000 0.876 279 S CB 1.674 64.858 63.200 -0.027 0.000 1.105 279 S HN 0.245 nan 8.310 nan 0.000 0.470 280 T N 2.346 116.888 114.554 -0.020 0.000 2.792 280 T HA 0.420 4.753 4.350 -0.027 0.000 0.286 280 T C 1.130 175.821 174.700 -0.015 0.000 0.970 280 T CA 1.239 63.330 62.100 -0.016 0.000 1.187 280 T CB -0.057 68.801 68.868 -0.017 0.000 0.915 280 T HN 1.213 nan 8.240 nan 0.000 0.529 281 G N 2.671 111.463 108.800 -0.014 0.000 2.143 281 G HA2 -0.125 3.818 3.960 -0.027 0.000 0.175 281 G HA3 -0.125 3.818 3.960 -0.027 0.000 0.175 281 G C 0.155 175.046 174.900 -0.015 0.000 1.004 281 G CA -0.330 44.763 45.100 -0.012 0.000 0.671 281 G HN 1.031 nan 8.290 nan 0.000 0.512 282 S N -1.683 113.962 115.700 -0.091 0.000 3.410 282 S HA -0.188 4.265 4.470 -0.027 0.000 0.855 282 S C 0.536 175.027 174.600 -0.182 0.000 1.132 282 S CA 0.706 58.821 58.200 -0.142 0.000 1.064 282 S CB -0.784 62.366 63.200 -0.083 0.000 0.893 282 S HN 1.463 nan 8.310 nan 0.000 0.279 283 c N 4.854 123.215 118.600 -0.399 0.000 2.435 283 c HA 0.707 5.261 4.570 -0.027 0.000 0.333 283 c C 0.209 174.143 174.090 -0.260 0.000 1.202 283 c CA -0.652 55.431 56.329 -0.410 0.000 1.830 283 c CB 0.756 42.785 42.510 -0.801 0.000 2.326 283 c HN 0.769 nan 8.230 nan 0.000 0.507 284 F N 2.071 121.995 119.950 -0.042 0.000 2.420 284 F HA 0.539 5.050 4.527 -0.027 0.000 0.352 284 F C 0.809 176.866 175.800 0.429 0.000 1.108 284 F CA 0.104 58.181 58.000 0.127 0.000 1.162 284 F CB 0.625 39.698 39.000 0.121 0.000 1.118 284 F HN 0.692 nan 8.300 nan 0.000 0.510 285 G N 2.739 111.446 108.800 -0.156 0.000 2.507 285 G HA2 0.398 4.341 3.960 -0.027 0.000 0.271 285 G HA3 0.398 4.341 3.960 -0.027 0.000 0.271 285 G C 0.731 175.661 174.900 0.050 0.000 1.189 285 G CA -0.275 45.019 45.100 0.322 0.000 0.859 285 G HN 0.979 nan 8.290 nan 0.000 0.542 286 G N -0.546 108.414 108.800 0.265 0.000 2.838 286 G HA2 0.206 4.150 3.960 -0.027 0.000 0.210 286 G HA3 0.206 4.150 3.960 -0.027 0.000 0.210 286 G C 0.500 175.252 174.900 -0.247 0.000 1.153 286 G CA -0.135 44.970 45.100 0.009 0.000 0.778 286 G HN 0.491 nan 8.290 nan 0.000 0.539 287 I N 1.460 121.890 120.570 -0.233 0.000 2.355 287 I HA 0.359 4.513 4.170 -0.027 0.000 0.288 287 I C -0.740 175.238 176.117 -0.231 0.000 0.999 287 I CA -0.544 60.492 61.300 -0.440 0.000 1.163 287 I CB 1.611 39.126 38.000 -0.808 0.000 1.316 287 I HN -0.034 nan 8.210 nan 0.000 0.454 288 Q N 3.490 123.074 119.800 -0.358 0.000 2.484 288 Q HA 0.458 4.782 4.340 -0.027 0.000 0.285 288 Q C -0.437 175.564 176.000 0.002 0.000 1.097 288 Q CA -0.659 55.072 55.803 -0.120 0.000 0.802 288 Q CB 2.389 31.044 28.738 -0.138 0.000 1.444 288 Q HN 0.616 nan 8.270 nan 0.000 0.429 295 A N 1.677 124.524 122.820 0.046 0.000 1.978 295 A HA 0.325 4.629 4.320 -0.027 0.000 0.220 295 A C 2.039 179.633 177.584 0.016 0.000 1.170 295 A CA 1.814 53.869 52.037 0.030 0.000 0.636 295 A CB -1.318 17.706 19.000 0.041 0.000 0.810 295 A HN 1.179 nan 8.150 nan 0.000 0.448 296 G N -1.346 107.461 108.800 0.012 0.000 3.042 296 G HA2 0.274 4.218 3.960 -0.027 0.000 0.212 296 G HA3 0.274 4.218 3.960 -0.027 0.000 0.212 296 G C 1.158 176.043 174.900 -0.026 0.000 1.166 296 G CA 0.506 45.605 45.100 -0.002 0.000 0.767 296 G HN 0.461 nan 8.290 nan 0.000 0.546 297 I N -0.466 120.075 120.570 -0.048 0.000 2.731 297 I HA 0.231 4.384 4.170 -0.027 0.000 0.260 297 I C 2.259 178.357 176.117 -0.032 0.000 1.138 297 I CA 1.064 62.321 61.300 -0.072 0.000 1.461 297 I CB 0.337 38.245 38.000 -0.155 0.000 1.128 297 I HN 0.241 nan 8.210 nan 0.000 0.438 298 G N 1.281 110.071 108.800 -0.017 0.000 2.234 298 G HA2 -0.226 3.718 3.960 -0.027 0.000 0.235 298 G HA3 -0.226 3.718 3.960 -0.027 0.000 0.235 298 G C 0.262 175.167 174.900 0.008 0.000 0.997 298 G CA 0.004 45.107 45.100 0.005 0.000 0.623 298 G HN 0.267 nan 8.290 nan 0.000 0.514 299 I N 0.884 121.445 120.570 -0.015 0.000 2.722 299 I HA 0.315 4.469 4.170 -0.027 0.000 0.295 299 I C -0.919 175.186 176.117 -0.020 0.000 1.161 299 I CA -0.918 60.376 61.300 -0.009 0.000 1.032 299 I CB 1.904 39.895 38.000 -0.014 0.000 1.244 299 I HN 0.181 nan 8.210 nan 0.000 0.421 300 N N 6.581 125.283 118.700 0.005 0.000 2.530 300 N HA 0.439 5.163 4.740 -0.027 0.000 0.273 300 N C -1.029 174.511 175.510 0.051 0.000 1.173 300 N CA -0.111 52.943 53.050 0.006 0.000 0.967 300 N CB 1.067 39.550 38.487 -0.007 0.000 1.109 300 N HN 0.324 nan 8.380 nan 0.000 0.453 301 I N 2.499 123.097 120.570 0.047 0.000 2.411 301 I HA 0.219 4.373 4.170 -0.027 0.000 0.284 301 I C -0.791 175.347 176.117 0.036 0.000 1.012 301 I CA -0.628 60.751 61.300 0.132 0.000 1.119 301 I CB 0.819 38.923 38.000 0.173 0.000 1.261 301 I HN 0.386 nan 8.210 nan 0.000 0.448 302 F N 5.107 125.132 119.950 0.125 0.000 2.566 302 F HA 0.305 4.814 4.527 -0.030 0.000 0.349 302 F C 1.343 177.240 175.800 0.162 0.000 1.245 302 F CA -0.163 57.904 58.000 0.111 0.000 1.169 302 F CB 0.032 39.132 39.000 0.167 0.000 1.470 302 F HN 0.461 nan 8.300 nan 0.000 0.634 303 G N 1.313 110.238 108.800 0.208 0.000 2.508 303 G HA2 0.025 3.968 3.960 -0.027 0.000 0.278 303 G HA3 0.025 3.968 3.960 -0.027 0.000 0.278 303 G C 0.713 175.750 174.900 0.229 0.000 1.389 303 G CA -0.440 44.792 45.100 0.221 0.000 1.050 303 G HN 0.377 nan 8.290 nan 0.000 0.522 304 D N -1.037 119.511 120.400 0.247 0.000 2.178 304 D HA -0.128 4.496 4.640 -0.027 0.000 0.201 304 D C 2.690 179.166 176.300 0.294 0.000 0.980 304 D CA 0.599 54.766 54.000 0.278 0.000 0.842 304 D CB -0.263 40.776 40.800 0.398 0.000 0.948 304 D HN 0.058 nan 8.370 nan 0.000 0.472 305 V N 1.181 121.269 119.914 0.291 0.000 2.380 305 V HA -0.262 3.842 4.120 -0.027 0.000 0.251 305 V C 2.386 178.672 176.094 0.320 0.000 1.063 305 V CA 1.996 64.488 62.300 0.320 0.000 1.055 305 V CB -0.563 31.400 31.823 0.233 0.000 0.657 305 V HN 0.232 nan 8.190 nan 0.000 0.455 306 A N -0.859 122.130 122.820 0.282 0.000 1.924 306 A HA 0.125 4.428 4.320 -0.027 0.000 0.211 306 A C 2.091 179.941 177.584 0.444 0.000 1.198 306 A CA 0.653 52.927 52.037 0.394 0.000 0.657 306 A CB -0.267 18.918 19.000 0.309 0.000 0.852 306 A HN 0.447 nan 8.150 nan 0.000 0.454 307 L N 0.540 121.971 121.223 0.346 0.000 2.093 307 L HA -0.171 4.152 4.340 -0.027 0.000 0.208 307 L C 2.474 179.462 176.870 0.196 0.000 1.085 307 L CA 1.754 56.758 54.840 0.273 0.000 0.755 307 L CB -0.479 41.691 42.059 0.185 0.000 0.904 307 L HN 0.546 nan 8.230 nan 0.000 0.435 308 K N 0.707 121.223 120.400 0.193 0.000 2.486 308 K HA 0.012 4.316 4.320 -0.027 0.000 0.194 308 K C 1.667 178.429 176.600 0.270 0.000 1.033 308 K CA 1.004 57.372 56.287 0.136 0.000 1.004 308 K CB -0.016 32.543 32.500 0.098 0.000 0.798 308 K HN 0.189 nan 8.250 nan 0.000 0.495 309 A N 1.057 124.099 122.820 0.371 0.000 2.208 309 A HA 0.349 4.652 4.320 -0.027 0.000 0.209 309 A C 0.964 178.679 177.584 0.217 0.000 1.161 309 A CA 0.492 52.731 52.037 0.336 0.000 0.782 309 A CB -0.069 19.087 19.000 0.261 0.000 0.816 309 A HN 0.492 nan 8.150 nan 0.000 0.477 310 A N -1.414 121.541 122.820 0.225 0.000 2.479 310 A HA 0.662 4.966 4.320 -0.027 0.000 0.296 310 A C -1.018 176.644 177.584 0.131 0.000 1.121 310 A CA -0.604 51.551 52.037 0.196 0.000 0.743 310 A CB 0.627 19.829 19.000 0.337 0.000 1.323 310 A HN 0.517 nan 8.150 nan 0.000 0.415 311 F N 1.903 121.818 119.950 -0.059 0.000 2.404 311 F HA 0.577 5.088 4.527 -0.027 0.000 0.358 311 F C -0.683 174.906 175.800 -0.351 0.000 1.120 311 F CA -0.286 57.615 58.000 -0.164 0.000 1.144 311 F CB 1.004 39.942 39.000 -0.104 0.000 1.133 311 F HN 0.260 nan 8.300 nan 0.000 0.495 312 V N 7.131 126.461 119.914 -0.973 0.000 2.448 312 V HA 0.405 4.509 4.120 -0.027 0.000 0.295 312 V C -0.629 174.769 176.094 -1.160 0.000 1.025 312 V CA -0.927 60.729 62.300 -1.072 0.000 0.859 312 V CB 1.493 32.785 31.823 -0.885 0.000 0.988 312 V HN 0.529 nan 8.190 nan 0.000 0.431 313 V N 5.382 124.582 119.914 -1.190 0.000 2.370 313 V HA 0.455 4.559 4.120 -0.027 0.000 0.283 313 V C -0.653 174.795 176.094 -1.076 0.000 1.023 313 V CA -0.334 61.418 62.300 -0.914 0.000 0.857 313 V CB 1.197 32.641 31.823 -0.632 0.000 0.985 313 V HN 0.687 nan 8.190 nan 0.000 0.443 314 F N 3.672 122.923 119.950 -1.166 0.000 2.303 314 F HA 0.357 4.868 4.527 -0.027 0.000 0.368 314 F C 0.865 176.233 175.800 -0.720 0.000 1.105 314 F CA -0.842 56.349 58.000 -1.349 0.000 1.153 314 F CB 0.336 37.829 39.000 -2.511 0.000 1.362 314 F HN 0.414 nan 8.300 nan 0.000 0.511 315 N N 2.474 121.116 118.700 -0.097 0.000 2.421 315 N HA 0.058 4.781 4.740 -0.027 0.000 0.260 315 N C 0.805 176.579 175.510 0.440 0.000 1.173 315 N CA 0.123 53.282 53.050 0.180 0.000 0.960 315 N CB 1.112 39.719 38.487 0.201 0.000 1.273 315 N HN 0.799 nan 8.380 nan 0.000 0.497 316 G N 2.127 111.264 108.800 0.562 0.000 3.530 316 G HA2 0.335 4.279 3.960 -0.027 0.000 0.269 316 G HA3 0.335 4.279 3.960 -0.027 0.000 0.269 316 G C 0.671 175.815 174.900 0.407 0.000 1.314 316 G CA -0.238 45.292 45.100 0.716 0.000 1.441 316 G HN 0.678 nan 8.290 nan 0.000 0.595 317 A N -0.090 122.912 122.820 0.303 0.000 2.262 317 A HA 0.542 4.845 4.320 -0.027 0.000 0.273 317 A C 1.462 179.138 177.584 0.154 0.000 1.202 317 A CA 0.369 52.517 52.037 0.184 0.000 0.811 317 A CB 0.092 19.172 19.000 0.134 0.000 1.159 317 A HN 0.380 nan 8.150 nan 0.000 0.505 318 T N 1.115 115.727 114.554 0.097 0.000 3.820 318 T HA 0.483 4.816 4.350 -0.027 0.000 0.224 318 T C -2.359 172.378 174.700 0.061 0.000 0.869 318 T CA -0.767 61.377 62.100 0.073 0.000 0.932 318 T CB -1.332 67.563 68.868 0.044 0.000 1.259 318 T HN 0.483 nan 8.240 nan 0.000 0.676 319 P HA 0.541 nan 4.420 nan 0.000 0.360 319 P C -1.389 176.072 177.300 0.269 0.000 1.457 319 P CA -0.455 62.815 63.100 0.283 0.000 1.396 319 P CB 2.342 34.236 31.700 0.324 0.000 2.445 320 T N -1.359 113.390 114.554 0.325 0.000 2.883 320 T HA 0.731 5.065 4.350 -0.027 0.000 0.296 320 T C -1.200 173.631 174.700 0.220 0.000 1.117 320 T CA -0.788 61.477 62.100 0.275 0.000 1.006 320 T CB 1.118 70.130 68.868 0.241 0.000 1.191 320 T HN 0.150 nan 8.240 nan 0.000 0.508 321 L N 1.635 122.885 121.223 0.046 0.000 2.298 321 L HA 0.721 5.045 4.340 -0.027 0.000 0.284 321 L C 0.471 177.009 176.870 -0.554 0.000 1.013 321 L CA 0.025 54.631 54.840 -0.390 0.000 0.824 321 L CB 1.109 42.895 42.059 -0.455 0.000 1.221 321 L HN 1.110 nan 8.230 nan 0.000 0.418 322 G N 3.225 111.475 108.800 -0.916 0.000 2.356 322 G HA2 0.558 4.502 3.960 -0.027 0.000 0.322 322 G HA3 0.558 4.502 3.960 -0.027 0.000 0.322 322 G C -1.245 173.003 174.900 -1.086 0.000 1.125 322 G CA -0.246 44.138 45.100 -1.193 0.000 0.885 322 G HN 0.293 nan 8.290 nan 0.000 0.467 323 F N 0.957 120.525 119.950 -0.637 0.000 2.482 323 F HA 0.687 5.197 4.527 -0.029 0.000 0.331 323 F C 0.576 176.173 175.800 -0.338 0.000 1.115 323 F CA -0.489 57.249 58.000 -0.436 0.000 0.955 323 F CB 2.496 41.303 39.000 -0.322 0.000 1.136 323 F HN 0.659 nan 8.300 nan 0.000 0.452 324 A N 1.504 124.279 122.820 -0.074 0.000 2.430 324 A HA 0.779 5.082 4.320 -0.027 0.000 0.300 324 A C -0.568 177.052 177.584 0.061 0.000 1.124 324 A CA -0.758 51.250 52.037 -0.048 0.000 0.766 324 A CB 0.965 19.828 19.000 -0.228 0.000 1.328 324 A HN 0.611 nan 8.150 nan 0.000 0.424 325 S N 0.513 116.239 115.700 0.043 0.000 2.579 325 S HA 0.405 4.858 4.470 -0.027 0.000 0.275 325 S C 0.210 174.867 174.600 0.095 0.000 1.345 325 S CA -0.138 58.090 58.200 0.046 0.000 1.031 325 S CB 0.334 63.533 63.200 -0.002 0.000 0.892 325 S HN 0.709 nan 8.310 nan 0.000 0.529 326 K N 0.000 120.448 120.400 0.080 0.000 2.780 326 K HA 0.000 4.303 4.320 -0.027 0.000 0.191 326 K CA 0.000 56.328 56.287 0.069 0.000 0.838 326 K CB 0.000 32.566 32.500 0.111 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543