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 1m4x_1_B DATA FIRST_RESID 25 DATA SEQUENCE TFFKTVYRRY TNFAIESIQQ TINGSVGFGN KVSTQISRNG DLITDIVVEF DATA SEQUENCE VLTKGGNGGT TYYPAEELLQ DVELEIGGQR IDKHYNDWFR TYDALFRMND DATA SEQUENCE DRYNYRRMTD WVNNELVGAQ KRFYVPLIFF FNQTPGLALP LIALQYHEVK DATA SEQUENCE LYFTLASQVQ GVNYNGSSAI AGAAQPTMSV WVDYIFLDTQ ERTRFAQLPH DATA SEQUENCE EYLIEQLQFT GSETATPSAT TQAAQNIRLN FNHPTKYLAW NFNNPTNYGQ DATA SEQUENCE YTALANIPGA CSGAGTAAAT VTTPDYGNTG TYNEQLAVLD SAKIQLNGQD DATA SEQUENCE RFATRKGSYF NKVQPYQSIG GVTPAGVYLY SFALKPAGRQ PSGTCNFSRI DATA SEQUENCE DNATLSLTYK TCSIDATSPA AVLGNTETVT ANTATLLTAL NIYAKNYNVL DATA SEQUENCE RIMSGMGGLA YAN 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 25 T HA 0.000 nan 4.350 nan 0.000 0.228 25 T C 0.000 174.431 174.700 -0.448 0.000 1.109 25 T CA 0.000 61.963 62.100 -0.229 0.000 1.349 25 T CB 0.000 68.844 68.868 -0.039 0.000 0.612 26 F N 0.245 119.929 119.950 -0.444 0.000 2.749 26 F HA 0.354 4.881 4.527 0.000 0.000 0.300 26 F C 1.001 176.280 175.800 -0.868 0.000 1.103 26 F CA -0.169 57.401 58.000 -0.717 0.000 1.342 26 F CB 0.208 38.632 39.000 -0.959 0.000 1.098 26 F HN 0.498 nan 8.300 nan 0.000 0.586 27 F N -0.279 119.748 119.950 0.128 0.000 2.684 27 F HA 0.330 4.857 4.527 -0.000 0.000 0.298 27 F C 0.225 176.040 175.800 0.025 0.000 1.120 27 F CA -0.262 57.783 58.000 0.076 0.000 1.332 27 F CB 0.293 39.336 39.000 0.072 0.000 0.986 27 F HN -0.359 nan 8.300 nan 0.000 0.524 28 K N 0.858 121.287 120.400 0.049 0.000 2.897 28 K HA 0.248 4.568 4.320 0.000 0.000 0.243 28 K C -0.696 175.847 176.600 -0.095 0.000 1.189 28 K CA 0.045 56.336 56.287 0.006 0.000 1.032 28 K CB 0.504 33.020 32.500 0.026 0.000 1.302 28 K HN -0.096 nan 8.250 nan 0.000 0.568 29 T N 1.567 116.020 114.554 -0.168 0.000 2.884 29 T HA 0.236 4.586 4.350 0.000 0.000 0.298 29 T C -0.350 174.111 174.700 -0.397 0.000 0.998 29 T CA -0.249 61.651 62.100 -0.335 0.000 1.124 29 T CB 0.901 69.453 68.868 -0.527 0.000 0.931 29 T HN 0.146 nan 8.240 nan 0.000 0.531 30 V N 5.271 124.991 119.914 -0.324 0.000 2.259 30 V HA 0.238 4.358 4.120 0.000 0.000 0.267 30 V C -0.611 175.377 176.094 -0.177 0.000 1.051 30 V CA -0.857 61.323 62.300 -0.200 0.000 0.830 30 V CB -0.678 31.090 31.823 -0.091 0.000 1.080 30 V HN 0.745 nan 8.190 nan 0.000 0.467 31 Y N 4.776 125.100 120.300 0.040 0.000 2.578 31 Y HA 0.295 4.845 4.550 -0.000 0.000 0.339 31 Y C 1.235 177.176 175.900 0.068 0.000 1.231 31 Y CA -0.306 57.829 58.100 0.057 0.000 1.461 31 Y CB 0.445 38.947 38.460 0.070 0.000 1.323 31 Y HN 0.547 nan 8.280 nan 0.000 0.590 32 R N 3.040 123.693 120.500 0.255 0.000 2.486 32 R HA 0.524 4.864 4.340 0.000 0.000 0.286 32 R C -0.812 175.627 176.300 0.232 0.000 0.999 32 R CA -0.844 55.368 56.100 0.187 0.000 0.993 32 R CB 0.858 31.247 30.300 0.148 0.000 1.084 32 R HN 0.696 nan 8.270 nan 0.000 0.487 33 R N 1.834 122.429 120.500 0.159 0.000 2.441 33 R HA 0.241 4.581 4.340 0.000 0.000 0.284 33 R C -0.441 175.948 176.300 0.148 0.000 1.070 33 R CA -0.345 55.815 56.100 0.100 0.000 1.047 33 R CB 0.497 30.801 30.300 0.008 0.000 1.016 33 R HN 0.715 nan 8.270 nan 0.000 0.477 34 Y N -1.860 118.501 120.300 0.101 0.000 2.675 34 Y HA 0.451 5.001 4.550 0.000 0.000 0.328 34 Y C 0.222 176.207 175.900 0.143 0.000 1.092 34 Y CA -1.388 56.788 58.100 0.127 0.000 1.190 34 Y CB 0.581 39.140 38.460 0.164 0.000 1.350 34 Y HN 0.384 nan 8.280 nan 0.000 0.525 35 T N 2.073 116.827 114.554 0.332 0.000 2.814 35 T HA 0.133 4.483 4.350 0.000 0.000 0.297 35 T C -0.182 174.751 174.700 0.388 0.000 0.956 35 T CA -0.446 61.809 62.100 0.258 0.000 1.123 35 T CB -0.541 68.486 68.868 0.265 0.000 0.902 35 T HN 0.749 nan 8.240 nan 0.000 0.528 36 N N 4.001 122.804 118.700 0.172 0.000 2.458 36 N HA 0.380 5.120 4.740 0.000 0.000 0.258 36 N C -0.611 175.092 175.510 0.321 0.000 1.219 36 N CA 0.131 53.266 53.050 0.141 0.000 0.902 36 N CB -0.097 38.402 38.487 0.020 0.000 1.076 36 N HN 0.608 nan 8.380 nan 0.000 0.455 37 F N 0.101 120.154 119.950 0.171 0.000 2.877 37 F HA 0.821 5.348 4.527 -0.000 0.000 0.319 37 F C -1.753 174.143 175.800 0.160 0.000 1.174 37 F CA -1.210 56.889 58.000 0.165 0.000 0.903 37 F CB 0.631 39.729 39.000 0.164 0.000 1.357 37 F HN 0.521 nan 8.300 nan 0.000 0.472 38 A N 1.012 124.090 122.820 0.429 0.000 2.572 38 A HA 0.855 5.175 4.320 0.000 0.000 0.295 38 A C -1.745 176.162 177.584 0.539 0.000 1.072 38 A CA -0.824 51.389 52.037 0.293 0.000 0.691 38 A CB 1.492 20.581 19.000 0.149 0.000 1.291 38 A HN 0.843 nan 8.150 nan 0.000 0.404 39 I N 0.445 121.251 120.570 0.393 0.000 2.569 39 I HA 0.649 4.819 4.170 0.000 0.000 0.296 39 I C -0.224 176.088 176.117 0.326 0.000 1.028 39 I CA -0.373 61.150 61.300 0.371 0.000 1.082 39 I CB 2.176 40.346 38.000 0.283 0.000 1.264 39 I HN 0.780 nan 8.210 nan 0.000 0.429 40 E N 3.112 123.541 120.200 0.382 0.000 2.321 40 E HA 0.275 4.625 4.350 0.000 0.000 0.281 40 E C -1.620 175.191 176.600 0.351 0.000 0.910 40 E CA -0.419 56.185 56.400 0.340 0.000 0.770 40 E CB 2.187 32.138 29.700 0.417 0.000 1.225 40 E HN 0.539 nan 8.360 nan 0.000 0.417 41 S N 5.248 121.122 115.700 0.290 0.000 2.411 41 S HA 0.467 4.937 4.470 0.000 0.000 0.294 41 S C -0.381 174.514 174.600 0.491 0.000 1.115 41 S CA -0.449 57.962 58.200 0.351 0.000 1.071 41 S CB -0.025 63.315 63.200 0.234 0.000 0.967 41 S HN 0.396 nan 8.310 nan 0.000 0.488 42 I N 4.295 125.165 120.570 0.499 0.000 2.441 42 I HA 0.333 4.503 4.170 0.000 0.000 0.295 42 I C 0.359 176.528 176.117 0.088 0.000 0.994 42 I CA -0.780 60.718 61.300 0.330 0.000 1.144 42 I CB 1.825 39.920 38.000 0.158 0.000 1.314 42 I HN 0.577 nan 8.210 nan 0.000 0.445 43 Q N 3.998 123.536 119.800 -0.436 0.000 2.364 43 Q HA 0.096 4.436 4.340 0.000 0.000 0.267 43 Q C -0.764 174.953 176.000 -0.472 0.000 0.999 43 Q CA -0.146 55.030 55.803 -1.045 0.000 0.886 43 Q CB 0.904 28.748 28.738 -1.490 0.000 1.243 43 Q HN 0.412 nan 8.270 nan 0.000 0.415 44 Q N 1.028 120.564 119.800 -0.439 0.000 2.215 44 Q HA 0.406 4.746 4.340 0.000 0.000 0.256 44 Q C -1.128 174.744 176.000 -0.214 0.000 0.972 44 Q CA -0.225 55.448 55.803 -0.217 0.000 0.889 44 Q CB 2.180 30.842 28.738 -0.127 0.000 1.281 44 Q HN 0.626 nan 8.270 nan 0.000 0.456 45 T N 1.984 116.459 114.554 -0.131 0.000 2.744 45 T HA 0.508 4.858 4.350 0.000 0.000 0.291 45 T C 0.036 174.684 174.700 -0.086 0.000 0.957 45 T CA -0.313 61.722 62.100 -0.110 0.000 1.002 45 T CB 0.047 68.867 68.868 -0.079 0.000 0.919 45 T HN 0.331 nan 8.240 nan 0.000 0.468 46 I N 4.437 124.951 120.570 -0.093 0.000 2.301 46 I HA 0.215 4.385 4.170 0.000 0.000 0.292 46 I C 0.692 176.784 176.117 -0.042 0.000 1.046 46 I CA -0.646 60.611 61.300 -0.073 0.000 1.282 46 I CB 0.515 38.446 38.000 -0.114 0.000 1.409 46 I HN 0.494 nan 8.210 nan 0.000 0.484 47 N N 5.718 124.406 118.700 -0.020 0.000 2.472 47 N HA 0.459 5.199 4.740 0.000 0.000 0.277 47 N C -0.083 175.435 175.510 0.014 0.000 1.081 47 N CA 0.624 53.669 53.050 -0.008 0.000 0.973 47 N CB 1.480 39.960 38.487 -0.012 0.000 1.105 47 N HN 0.893 nan 8.380 nan 0.000 0.470 48 G N 1.212 110.020 108.800 0.013 0.000 2.555 48 G HA2 -0.148 3.812 3.960 0.000 0.000 0.686 48 G HA3 -0.148 3.812 3.960 0.000 0.000 0.686 48 G C -1.046 173.862 174.900 0.013 0.000 1.275 48 G CA -0.404 44.712 45.100 0.026 0.000 0.871 48 G HN 0.641 nan 8.290 nan 0.000 0.603 49 S N -0.460 115.251 115.700 0.018 0.000 2.411 49 S HA 0.527 4.997 4.470 0.000 0.000 0.294 49 S C 0.632 175.230 174.600 -0.003 0.000 1.115 49 S CA -0.244 57.960 58.200 0.006 0.000 1.071 49 S CB 0.558 63.765 63.200 0.012 0.000 0.967 49 S HN 1.453 nan 8.310 nan 0.000 0.488 50 V N 5.426 125.326 119.914 -0.023 0.000 2.529 50 V HA 0.640 4.760 4.120 0.000 0.000 0.292 50 V C 1.137 177.181 176.094 -0.082 0.000 1.028 50 V CA 0.778 63.049 62.300 -0.047 0.000 1.074 50 V CB 0.205 31.996 31.823 -0.053 0.000 0.958 50 V HN 1.114 nan 8.190 nan 0.000 0.481 51 G N 3.673 112.397 108.800 -0.125 0.000 2.361 51 G HA2 0.395 4.355 3.960 0.000 0.000 0.299 51 G HA3 0.395 4.355 3.960 0.000 0.000 0.299 51 G C -1.098 173.705 174.900 -0.162 0.000 1.544 51 G CA -1.061 43.928 45.100 -0.185 0.000 0.860 51 G HN 0.305 nan 8.290 nan 0.000 0.610 52 F N 1.159 121.097 119.950 -0.020 0.000 2.635 52 F HA 0.327 4.854 4.527 0.000 0.000 0.379 52 F C 1.833 177.636 175.800 0.004 0.000 1.094 52 F CA 2.032 60.019 58.000 -0.021 0.000 1.300 52 F CB 0.741 39.739 39.000 -0.003 0.000 1.035 52 F HN 1.569 nan 8.300 nan 0.000 0.581 53 G N 1.883 110.802 108.800 0.198 0.000 2.175 53 G HA2 -0.344 3.616 3.960 0.000 0.000 0.265 53 G HA3 -0.344 3.616 3.960 0.000 0.000 0.265 53 G C 0.018 174.976 174.900 0.098 0.000 0.979 53 G CA 0.032 45.209 45.100 0.129 0.000 0.663 53 G HN 0.649 nan 8.290 nan 0.000 0.533 54 N N 0.282 119.031 118.700 0.081 0.000 2.487 54 N HA 0.549 5.289 4.740 0.000 0.000 0.292 54 N C -0.024 175.542 175.510 0.094 0.000 1.108 54 N CA -0.215 52.878 53.050 0.073 0.000 0.956 54 N CB 0.876 39.391 38.487 0.046 0.000 1.176 54 N HN 0.251 nan 8.380 nan 0.000 0.484 55 K N 0.796 121.258 120.400 0.103 0.000 2.213 55 K HA 0.559 4.879 4.320 0.000 0.000 0.270 55 K C -1.058 175.629 176.600 0.146 0.000 1.002 55 K CA -0.595 55.776 56.287 0.140 0.000 0.868 55 K CB 1.725 34.305 32.500 0.133 0.000 1.093 55 K HN 0.148 nan 8.250 nan 0.000 0.454 56 V N 1.516 121.546 119.914 0.194 0.000 3.102 56 V HA 0.572 4.692 4.120 0.000 0.000 0.312 56 V C -1.043 175.213 176.094 0.270 0.000 1.135 56 V CA -0.319 62.084 62.300 0.172 0.000 1.022 56 V CB 2.447 34.330 31.823 0.100 0.000 1.056 56 V HN 1.040 nan 8.190 nan 0.000 0.436 57 S N 1.729 117.534 115.700 0.174 0.000 2.688 57 S HA 0.805 5.275 4.470 0.000 0.000 0.275 57 S C -1.051 173.583 174.600 0.056 0.000 1.175 57 S CA -0.623 57.632 58.200 0.091 0.000 0.818 57 S CB 2.322 65.367 63.200 -0.258 0.000 1.157 57 S HN 0.770 nan 8.310 nan 0.000 0.482 58 T N 1.353 115.883 114.554 -0.040 0.000 3.032 58 T HA 0.451 4.801 4.350 0.000 0.000 0.312 58 T C -1.567 173.062 174.700 -0.117 0.000 1.078 58 T CA -0.542 61.544 62.100 -0.023 0.000 1.028 58 T CB 1.664 70.604 68.868 0.119 0.000 1.091 58 T HN 0.751 nan 8.240 nan 0.000 0.457 59 Q N 4.257 124.002 119.800 -0.092 0.000 2.368 59 Q HA 0.380 4.720 4.340 0.000 0.000 0.256 59 Q C -0.162 175.807 176.000 -0.051 0.000 0.980 59 Q CA -0.851 54.899 55.803 -0.088 0.000 0.887 59 Q CB 0.359 29.055 28.738 -0.068 0.000 1.221 59 Q HN 0.503 nan 8.270 nan 0.000 0.458 60 I N 3.791 124.330 120.570 -0.051 0.000 2.821 60 I HA -0.091 4.079 4.170 0.000 0.000 0.294 60 I C 0.655 176.781 176.117 0.016 0.000 1.210 60 I CA 0.711 62.000 61.300 -0.018 0.000 1.430 60 I CB -0.404 37.555 38.000 -0.068 0.000 1.356 60 I HN 0.724 nan 8.210 nan 0.000 0.563 61 S N 7.569 123.307 115.700 0.064 0.000 2.576 61 S HA 0.298 4.768 4.470 0.000 0.000 0.276 61 S C 0.504 175.152 174.600 0.079 0.000 1.339 61 S CA -0.786 57.437 58.200 0.039 0.000 1.039 61 S CB 0.938 64.137 63.200 -0.001 0.000 0.902 61 S HN 0.541 nan 8.310 nan 0.000 0.516 62 R N 2.219 122.723 120.500 0.007 0.000 4.390 62 R HA 0.215 4.555 4.340 0.000 0.000 0.229 62 R C 0.446 176.698 176.300 -0.079 0.000 1.674 62 R CA -0.306 55.792 56.100 -0.002 0.000 1.526 62 R CB -0.499 29.785 30.300 -0.026 0.000 1.418 62 R HN 0.654 nan 8.270 nan 0.000 0.790 63 N N 0.437 118.999 118.700 -0.229 0.000 2.148 63 N HA -0.060 4.680 4.740 0.000 0.000 0.186 63 N C 1.106 176.403 175.510 -0.355 0.000 1.031 63 N CA 1.003 53.821 53.050 -0.387 0.000 0.848 63 N CB 0.217 38.239 38.487 -0.774 0.000 1.005 63 N HN 0.342 nan 8.380 nan 0.000 0.427 64 G N 0.075 108.567 108.800 -0.514 0.000 2.705 64 G HA2 0.211 4.171 3.960 0.000 0.000 0.299 64 G HA3 0.211 4.171 3.960 0.000 0.000 0.299 64 G C 0.086 174.845 174.900 -0.236 0.000 1.315 64 G CA -0.301 44.453 45.100 -0.576 0.000 1.045 64 G HN -0.030 nan 8.290 nan 0.000 0.517 65 D N -0.958 119.260 120.400 -0.304 0.000 2.162 65 D HA 0.048 4.688 4.640 0.000 0.000 0.205 65 D C 0.863 176.988 176.300 -0.292 0.000 0.964 65 D CA 0.987 54.847 54.000 -0.233 0.000 0.847 65 D CB 0.297 40.966 40.800 -0.218 0.000 0.988 65 D HN 0.097 nan 8.370 nan 0.000 0.480 66 L N 0.564 121.591 121.223 -0.326 0.000 2.333 66 L HA 0.539 4.879 4.340 0.000 0.000 0.263 66 L C -0.353 176.305 176.870 -0.353 0.000 1.014 66 L CA -1.182 53.439 54.840 -0.366 0.000 0.820 66 L CB 2.724 44.535 42.059 -0.414 0.000 1.352 66 L HN -0.121 nan 8.230 nan 0.000 0.421 67 I N -2.067 118.247 120.570 -0.427 0.000 2.608 67 I HA 0.703 4.873 4.170 0.000 0.000 0.295 67 I C 0.085 176.045 176.117 -0.263 0.000 1.049 67 I CA -0.259 60.755 61.300 -0.478 0.000 1.063 67 I CB 2.198 39.793 38.000 -0.675 0.000 1.248 67 I HN 0.782 nan 8.210 nan 0.000 0.424 68 T N 0.238 114.724 114.554 -0.113 0.000 2.709 68 T HA 0.265 4.615 4.350 0.000 0.000 0.174 68 T C 0.328 175.088 174.700 0.101 0.000 0.774 68 T CA -0.128 62.000 62.100 0.047 0.000 1.309 68 T CB -0.386 68.471 68.868 -0.018 0.000 2.586 68 T HN 0.595 nan 8.240 nan 0.000 0.401 69 D N 1.196 121.607 120.400 0.020 0.000 2.382 69 D HA 0.449 5.089 4.640 0.000 0.000 0.240 69 D C -0.397 175.927 176.300 0.040 0.000 1.146 69 D CA 0.270 54.273 54.000 0.004 0.000 0.897 69 D CB 0.864 41.665 40.800 0.002 0.000 1.197 69 D HN 0.432 nan 8.370 nan 0.000 0.432 70 I N 1.061 121.656 120.570 0.040 0.000 2.571 70 I HA 0.192 4.362 4.170 0.000 0.000 0.289 70 I C -0.757 175.426 176.117 0.110 0.000 1.115 70 I CA -0.809 60.550 61.300 0.098 0.000 1.045 70 I CB 2.252 40.329 38.000 0.128 0.000 1.238 70 I HN -0.075 nan 8.210 nan 0.000 0.424 71 V N 6.581 126.589 119.914 0.157 0.000 2.604 71 V HA 0.449 4.569 4.120 0.000 0.000 0.305 71 V C -0.266 175.909 176.094 0.135 0.000 1.043 71 V CA -0.761 61.632 62.300 0.155 0.000 0.888 71 V CB 2.532 34.456 31.823 0.170 0.000 0.995 71 V HN 0.375 nan 8.190 nan 0.000 0.429 72 V N 3.925 123.850 119.914 0.018 0.000 2.370 72 V HA 0.382 4.502 4.120 0.000 0.000 0.283 72 V C 0.061 175.940 176.094 -0.358 0.000 1.023 72 V CA -0.545 61.612 62.300 -0.238 0.000 0.857 72 V CB 1.404 32.971 31.823 -0.427 0.000 0.985 72 V HN 0.895 nan 8.190 nan 0.000 0.443 73 E N 4.545 124.551 120.200 -0.323 0.000 2.174 73 E HA 0.515 4.865 4.350 0.000 0.000 0.282 73 E C -1.277 175.102 176.600 -0.368 0.000 0.992 73 E CA -0.169 56.033 56.400 -0.329 0.000 0.803 73 E CB 1.499 31.117 29.700 -0.137 0.000 1.090 73 E HN 0.549 nan 8.360 nan 0.000 0.396 74 F N 1.743 121.622 119.950 -0.119 0.000 2.532 74 F HA 0.416 4.943 4.527 0.000 0.000 0.321 74 F C -0.283 175.528 175.800 0.018 0.000 1.089 74 F CA -1.203 56.760 58.000 -0.062 0.000 0.926 74 F CB 1.763 40.718 39.000 -0.075 0.000 1.168 74 F HN 0.122 nan 8.300 nan 0.000 0.459 75 V N 5.227 125.285 119.914 0.241 0.000 2.378 75 V HA 0.484 4.604 4.120 0.000 0.000 0.288 75 V C -0.376 175.836 176.094 0.196 0.000 1.016 75 V CA -0.513 61.894 62.300 0.177 0.000 0.840 75 V CB 1.534 33.406 31.823 0.081 0.000 0.994 75 V HN 0.549 nan 8.190 nan 0.000 0.431 76 L N 3.480 124.903 121.223 0.334 0.000 2.309 76 L HA 0.763 5.103 4.340 0.000 0.000 0.261 76 L C -0.185 176.978 176.870 0.487 0.000 1.021 76 L CA -0.555 54.484 54.840 0.332 0.000 0.823 76 L CB 2.765 44.965 42.059 0.235 0.000 1.366 76 L HN 0.456 nan 8.230 nan 0.000 0.423 77 T N 0.437 115.221 114.554 0.385 0.000 2.812 77 T HA 0.290 4.640 4.350 0.000 0.000 0.282 77 T C -0.349 174.426 174.700 0.125 0.000 0.990 77 T CA -0.690 61.581 62.100 0.286 0.000 0.960 77 T CB 1.701 70.654 68.868 0.142 0.000 0.948 77 T HN 0.364 nan 8.240 nan 0.000 0.438 78 K N 1.172 121.468 120.400 -0.174 0.000 2.414 78 K HA 0.336 4.656 4.320 0.000 0.000 0.272 78 K C 1.128 177.565 176.600 -0.273 0.000 0.993 78 K CA 0.151 56.097 56.287 -0.568 0.000 0.964 78 K CB 0.349 32.266 32.500 -0.972 0.000 0.925 78 K HN 0.798 nan 8.250 nan 0.000 0.487 79 G N 1.297 109.948 108.800 -0.248 0.000 3.228 79 G HA2 0.256 4.216 3.960 0.000 0.000 0.245 79 G HA3 0.256 4.216 3.960 0.000 0.000 0.245 79 G C 0.252 175.057 174.900 -0.159 0.000 1.051 79 G CA 0.301 45.302 45.100 -0.164 0.000 0.809 79 G HN 0.743 nan 8.290 nan 0.000 0.531 80 G N -0.279 108.404 108.800 -0.195 0.000 3.166 80 G HA2 0.524 4.484 3.960 0.000 0.000 0.267 80 G HA3 0.524 4.484 3.960 0.000 0.000 0.267 80 G C -0.996 173.809 174.900 -0.158 0.000 1.256 80 G CA -0.594 44.419 45.100 -0.145 0.000 0.859 80 G HN 0.062 nan 8.290 nan 0.000 0.590 81 N N -0.903 117.735 118.700 -0.104 0.000 3.061 81 N HA 0.461 5.201 4.740 0.000 0.000 0.346 81 N C 0.540 176.016 175.510 -0.056 0.000 1.392 81 N CA 0.032 53.029 53.050 -0.089 0.000 0.762 81 N CB 0.004 38.460 38.487 -0.051 0.000 1.367 81 N HN 0.734 nan 8.380 nan 0.000 0.607 82 G N -1.128 107.658 108.800 -0.024 0.000 2.257 82 G HA2 0.267 4.227 3.960 0.000 0.000 0.235 82 G HA3 0.267 4.227 3.960 0.000 0.000 0.235 82 G C 0.989 175.917 174.900 0.047 0.000 1.225 82 G CA 0.666 45.776 45.100 0.017 0.000 0.878 82 G HN 0.927 nan 8.290 nan 0.000 0.505 83 G N 1.391 110.239 108.800 0.081 0.000 2.179 83 G HA2 -0.264 3.696 3.960 0.000 0.000 0.257 83 G HA3 -0.264 3.696 3.960 0.000 0.000 0.257 83 G C 0.898 175.898 174.900 0.168 0.000 1.010 83 G CA 0.954 46.126 45.100 0.120 0.000 0.736 83 G HN 1.127 nan 8.290 nan 0.000 0.513 84 T N -0.084 114.538 114.554 0.113 0.000 3.054 84 T HA 0.354 4.704 4.350 0.000 0.000 0.255 84 T C 0.834 175.544 174.700 0.017 0.000 1.035 84 T CA 1.099 63.243 62.100 0.074 0.000 0.941 84 T CB 0.625 69.476 68.868 -0.028 0.000 1.026 84 T HN 0.352 nan 8.240 nan 0.000 0.533 85 T N 1.174 115.806 114.554 0.130 0.000 2.887 85 T HA 0.565 4.915 4.350 0.000 0.000 0.288 85 T C -2.028 172.851 174.700 0.297 0.000 1.021 85 T CA -0.434 61.775 62.100 0.181 0.000 1.000 85 T CB 1.613 70.658 68.868 0.295 0.000 1.034 85 T HN 0.108 nan 8.240 nan 0.000 0.467 86 Y N 2.951 123.311 120.300 0.100 0.000 2.422 86 Y HA 0.318 4.868 4.550 0.000 0.000 0.344 86 Y C -0.942 175.084 175.900 0.211 0.000 1.097 86 Y CA -1.536 56.648 58.100 0.139 0.000 1.307 86 Y CB -0.094 38.535 38.460 0.281 0.000 1.102 86 Y HN 0.841 nan 8.280 nan 0.000 0.520 87 Y N 4.437 124.622 120.300 -0.191 0.000 3.078 87 Y HA -0.278 4.272 4.550 0.000 0.000 0.202 87 Y C -1.861 173.891 175.900 -0.246 0.000 1.322 87 Y CA 0.260 58.234 58.100 -0.210 0.000 1.118 87 Y CB -0.979 37.377 38.460 -0.173 0.000 1.343 87 Y HN 0.472 nan 8.280 nan 0.000 0.499 88 P HA -0.281 nan 4.420 nan 0.000 0.214 88 P C 1.627 178.691 177.300 -0.393 0.000 1.163 88 P CA 2.534 65.461 63.100 -0.288 0.000 0.883 88 P CB 0.094 31.637 31.700 -0.262 0.000 0.788 89 A N -0.288 122.217 122.820 -0.524 0.000 1.972 89 A HA -0.247 4.073 4.320 0.000 0.000 0.219 89 A C 2.326 179.867 177.584 -0.072 0.000 1.169 89 A CA 1.801 53.624 52.037 -0.356 0.000 0.635 89 A CB -1.240 17.574 19.000 -0.309 0.000 0.810 89 A HN 0.238 nan 8.150 nan 0.000 0.446 90 E N -0.251 119.924 120.200 -0.043 0.000 2.028 90 E HA -0.229 4.121 4.350 0.000 0.000 0.190 90 E C 2.030 178.582 176.600 -0.080 0.000 0.984 90 E CA 1.193 57.638 56.400 0.074 0.000 0.800 90 E CB -0.252 29.588 29.700 0.234 0.000 0.758 90 E HN 0.723 nan 8.360 nan 0.000 0.448 91 E N 0.627 120.633 120.200 -0.322 0.000 2.153 91 E HA -0.195 4.155 4.350 0.000 0.000 0.194 91 E C 2.325 178.762 176.600 -0.271 0.000 0.988 91 E CA 0.605 56.675 56.400 -0.550 0.000 0.811 91 E CB -0.119 28.915 29.700 -1.110 0.000 0.746 91 E HN 0.359 nan 8.360 nan 0.000 0.466 92 L N 0.783 121.851 121.223 -0.259 0.000 2.081 92 L HA -0.109 4.231 4.340 0.000 0.000 0.212 92 L C 1.317 178.114 176.870 -0.123 0.000 1.080 92 L CA 0.815 55.496 54.840 -0.266 0.000 0.754 92 L CB -0.034 41.655 42.059 -0.616 0.000 0.893 92 L HN 0.265 nan 8.230 nan 0.000 0.433 93 L N 0.690 121.910 121.223 -0.005 0.000 2.387 93 L HA -0.025 4.315 4.340 0.000 0.000 0.267 93 L C 1.336 178.191 176.870 -0.025 0.000 1.197 93 L CA -0.012 54.879 54.840 0.086 0.000 1.070 93 L CB 0.674 42.794 42.059 0.101 0.000 1.349 93 L HN 0.350 nan 8.230 nan 0.000 0.422 94 Q N 1.311 121.132 119.800 0.035 0.000 2.096 94 Q HA -0.103 4.237 4.340 0.000 0.000 0.204 94 Q C -0.396 175.647 176.000 0.071 0.000 0.982 94 Q CA 1.343 57.186 55.803 0.067 0.000 0.850 94 Q CB 0.468 29.266 28.738 0.100 0.000 0.901 94 Q HN 0.585 nan 8.270 nan 0.000 0.422 95 D N -1.200 119.229 120.400 0.049 0.000 2.661 95 D HA 0.413 5.053 4.640 0.000 0.000 0.228 95 D C -1.493 174.805 176.300 -0.002 0.000 1.210 95 D CA -0.472 53.503 54.000 -0.042 0.000 0.826 95 D CB 2.497 43.266 40.800 -0.052 0.000 1.542 95 D HN -0.041 nan 8.370 nan 0.000 0.447 96 V N 0.424 120.315 119.914 -0.038 0.000 2.610 96 V HA 0.335 4.455 4.120 0.000 0.000 0.298 96 V C -0.504 175.638 176.094 0.080 0.000 1.067 96 V CA -0.788 61.518 62.300 0.009 0.000 0.894 96 V CB 2.182 34.083 31.823 0.130 0.000 1.015 96 V HN 0.509 nan 8.190 nan 0.000 0.432 97 E N 4.340 124.520 120.200 -0.034 0.000 2.158 97 E HA 0.537 4.887 4.350 0.000 0.000 0.271 97 E C -1.514 174.982 176.600 -0.172 0.000 0.911 97 E CA -0.722 55.649 56.400 -0.048 0.000 0.767 97 E CB 1.899 31.581 29.700 -0.031 0.000 1.120 97 E HN 0.611 nan 8.360 nan 0.000 0.405 98 L N 4.878 125.854 121.223 -0.411 0.000 2.272 98 L HA 0.455 4.795 4.340 0.000 0.000 0.289 98 L C -0.911 175.821 176.870 -0.229 0.000 1.032 98 L CA -0.098 54.425 54.840 -0.529 0.000 0.810 98 L CB 1.112 42.471 42.059 -1.167 0.000 1.205 98 L HN 0.804 nan 8.230 nan 0.000 0.422 99 E N 5.874 126.011 120.200 -0.105 0.000 2.222 99 E HA 0.515 4.865 4.350 0.000 0.000 0.267 99 E C -1.604 174.960 176.600 -0.061 0.000 0.884 99 E CA -0.674 55.705 56.400 -0.035 0.000 0.764 99 E CB 2.181 31.942 29.700 0.100 0.000 1.169 99 E HN 0.672 nan 8.360 nan 0.000 0.413 100 I N 3.000 123.523 120.570 -0.079 0.000 2.447 100 I HA 0.326 4.496 4.170 0.000 0.000 0.287 100 I C 0.638 176.601 176.117 -0.256 0.000 1.023 100 I CA -0.534 60.700 61.300 -0.110 0.000 1.083 100 I CB 1.962 39.928 38.000 -0.056 0.000 1.245 100 I HN 0.908 nan 8.210 nan 0.000 0.434 101 G N 4.159 112.747 108.800 -0.352 0.000 2.249 101 G HA2 -0.131 3.829 3.960 0.000 0.000 0.273 101 G HA3 -0.131 3.829 3.960 0.000 0.000 0.273 101 G C 0.993 175.680 174.900 -0.353 0.000 1.036 101 G CA 0.628 45.295 45.100 -0.721 0.000 0.824 101 G HN 1.554 nan 8.290 nan 0.000 0.504 102 G N -1.795 106.911 108.800 -0.157 0.000 2.199 102 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 102 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 102 G C 0.336 175.192 174.900 -0.074 0.000 0.982 102 G CA 1.212 46.267 45.100 -0.074 0.000 0.632 102 G HN 1.343 nan 8.290 nan 0.000 0.529 103 Q N 0.302 120.037 119.800 -0.108 0.000 2.257 103 Q HA 0.515 4.855 4.340 0.000 0.000 0.255 103 Q C 0.496 176.463 176.000 -0.056 0.000 0.920 103 Q CA -0.883 54.876 55.803 -0.073 0.000 0.927 103 Q CB 0.844 29.538 28.738 -0.074 0.000 1.229 103 Q HN 0.451 nan 8.270 nan 0.000 0.433 104 R N 4.433 124.907 120.500 -0.043 0.000 2.296 104 R HA 0.083 4.423 4.340 0.000 0.000 0.323 104 R C 0.258 176.542 176.300 -0.027 0.000 1.067 104 R CA 0.134 56.210 56.100 -0.041 0.000 0.946 104 R CB 0.283 30.561 30.300 -0.037 0.000 0.991 104 R HN 0.635 nan 8.270 nan 0.000 0.448 105 I N 1.450 121.996 120.570 -0.041 0.000 2.628 105 I HA 0.221 4.391 4.170 0.000 0.000 0.255 105 I C 0.194 176.315 176.117 0.008 0.000 1.119 105 I CA 0.751 62.045 61.300 -0.009 0.000 1.448 105 I CB -1.010 37.013 38.000 0.038 0.000 1.133 105 I HN 0.702 nan 8.210 nan 0.000 0.438 106 D N -0.155 120.219 120.400 -0.044 0.000 2.648 106 D HA 0.330 4.970 4.640 0.000 0.000 0.244 106 D C -1.182 175.151 176.300 0.055 0.000 1.244 106 D CA -0.530 53.499 54.000 0.050 0.000 0.772 106 D CB 2.168 43.060 40.800 0.153 0.000 1.379 106 D HN -0.104 nan 8.370 nan 0.000 0.428 107 K N 1.690 122.218 120.400 0.214 0.000 2.581 107 K HA 0.419 4.739 4.320 0.000 0.000 0.249 107 K C -1.441 175.335 176.600 0.293 0.000 0.966 107 K CA -0.590 55.799 56.287 0.170 0.000 0.811 107 K CB 0.806 33.323 32.500 0.029 0.000 1.223 107 K HN 0.405 nan 8.250 nan 0.000 0.438 108 H N 1.428 120.536 119.070 0.063 0.000 2.595 108 H HA 0.484 5.040 4.556 0.000 0.000 0.346 108 H C -0.931 174.308 175.328 -0.149 0.000 1.181 108 H CA -0.253 55.858 56.048 0.106 0.000 1.242 108 H CB 0.761 30.708 29.762 0.310 0.000 1.652 108 H HN 0.422 nan 8.280 nan 0.000 0.548 109 Y N -0.662 119.871 120.300 0.388 0.000 2.605 109 Y HA 0.149 4.699 4.550 0.000 0.000 0.343 109 Y C 1.584 177.554 175.900 0.117 0.000 1.036 109 Y CA -0.971 57.247 58.100 0.197 0.000 1.065 109 Y CB 0.798 39.339 38.460 0.134 0.000 1.288 109 Y HN 0.480 nan 8.280 nan 0.000 0.481 110 N N 1.100 119.935 118.700 0.225 0.000 2.021 110 N HA -0.264 4.476 4.740 0.000 0.000 0.198 110 N C 1.277 176.972 175.510 0.308 0.000 1.041 110 N CA 2.430 55.587 53.050 0.179 0.000 0.862 110 N CB -0.257 38.392 38.487 0.269 0.000 1.048 110 N HN 0.963 nan 8.380 nan 0.000 0.427 111 D N -0.516 120.067 120.400 0.305 0.000 2.264 111 D HA -0.134 4.506 4.640 0.000 0.000 0.208 111 D C 1.909 178.332 176.300 0.204 0.000 0.966 111 D CA 0.691 54.835 54.000 0.240 0.000 0.864 111 D CB -0.234 40.710 40.800 0.240 0.000 0.933 111 D HN 0.504 nan 8.370 nan 0.000 0.499 112 W N -0.039 121.290 121.300 0.048 0.000 2.381 112 W HA -0.217 4.443 4.660 -0.000 0.000 0.301 112 W C 1.026 177.569 176.519 0.039 0.000 1.205 112 W CA 0.398 57.602 57.345 -0.234 0.000 1.285 112 W CB -0.360 29.028 29.460 -0.121 0.000 1.133 112 W HN -0.060 nan 8.180 nan 0.000 0.521 113 F N 1.372 121.148 119.950 -0.291 0.000 2.095 113 F HA -0.207 4.320 4.527 0.000 0.000 0.298 113 F C 2.723 178.345 175.800 -0.297 0.000 1.104 113 F CA 2.133 59.938 58.000 -0.326 0.000 1.232 113 F CB -1.489 37.496 39.000 -0.025 0.000 0.987 113 F HN -0.141 nan 8.300 nan 0.000 0.475 114 R N 0.072 120.590 120.500 0.030 0.000 2.073 114 R HA -0.129 4.211 4.340 0.000 0.000 0.234 114 R C 2.170 178.374 176.300 -0.159 0.000 1.134 114 R CA 2.225 58.272 56.100 -0.088 0.000 0.952 114 R CB -1.039 29.215 30.300 -0.076 0.000 0.850 114 R HN 0.182 nan 8.270 nan 0.000 0.433 115 T N -0.211 114.216 114.554 -0.211 0.000 2.777 115 T HA -0.160 4.190 4.350 0.000 0.000 0.266 115 T C 1.322 175.700 174.700 -0.535 0.000 1.040 115 T CA 1.489 63.383 62.100 -0.344 0.000 1.141 115 T CB -0.509 68.158 68.868 -0.335 0.000 0.868 115 T HN 0.351 nan 8.240 nan 0.000 0.444 116 Y N 2.047 121.769 120.300 -0.964 0.000 2.181 116 Y HA -0.179 4.371 4.550 0.000 0.000 0.288 116 Y C 2.200 177.799 175.900 -0.502 0.000 1.146 116 Y CA 1.700 59.263 58.100 -0.894 0.000 1.164 116 Y CB -0.481 37.220 38.460 -1.265 0.000 0.982 116 Y HN 0.180 nan 8.280 nan 0.000 0.515 117 D N -0.230 119.886 120.400 -0.473 0.000 2.117 117 D HA -0.174 4.466 4.640 0.000 0.000 0.197 117 D C 2.195 178.265 176.300 -0.383 0.000 0.987 117 D CA 1.508 55.233 54.000 -0.459 0.000 0.829 117 D CB -0.355 40.210 40.800 -0.392 0.000 0.961 117 D HN 0.423 nan 8.370 nan 0.000 0.460 118 A N -0.419 122.200 122.820 -0.336 0.000 1.969 118 A HA -0.041 4.279 4.320 0.000 0.000 0.218 118 A C 2.245 179.602 177.584 -0.378 0.000 1.169 118 A CA 0.895 52.768 52.037 -0.273 0.000 0.635 118 A CB -0.445 18.424 19.000 -0.218 0.000 0.810 118 A HN 0.349 nan 8.150 nan 0.000 0.445 119 L N -2.877 118.012 121.223 -0.557 0.000 2.185 119 L HA 0.120 4.460 4.340 0.000 0.000 0.198 119 L C 2.108 178.403 176.870 -0.959 0.000 1.079 119 L CA 0.860 55.208 54.840 -0.821 0.000 0.780 119 L CB -0.231 41.162 42.059 -1.110 0.000 0.955 119 L HN 0.411 nan 8.230 nan 0.000 0.462 120 F N -0.789 118.743 119.950 -0.697 0.000 2.656 120 F HA 0.163 4.690 4.527 0.000 0.000 0.291 120 F C 1.448 176.924 175.800 -0.541 0.000 1.122 120 F CA -0.313 57.290 58.000 -0.662 0.000 1.427 120 F CB 0.056 38.537 39.000 -0.864 0.000 1.125 120 F HN -0.118 nan 8.300 nan 0.000 0.583 121 R N 1.636 121.883 120.500 -0.422 0.000 2.528 121 R HA 0.600 4.940 4.340 0.000 0.000 0.271 121 R C -0.505 175.701 176.300 -0.156 0.000 1.056 121 R CA -0.191 55.760 56.100 -0.250 0.000 1.117 121 R CB 0.741 30.875 30.300 -0.277 0.000 1.085 121 R HN 0.200 nan 8.270 nan 0.000 0.530 122 M N 0.071 119.628 119.600 -0.072 0.000 2.833 122 M HA 0.384 4.864 4.480 0.000 0.000 0.270 122 M C -0.758 175.549 176.300 0.012 0.000 1.209 122 M CA -0.890 54.389 55.300 -0.035 0.000 0.826 122 M CB 1.701 34.262 32.600 -0.066 0.000 1.657 122 M HN 0.820 nan 8.290 nan 0.000 0.492 123 N N -0.016 118.698 118.700 0.023 0.000 1.202 123 N HA -0.246 4.494 4.740 0.000 0.000 0.108 123 N C -0.293 175.270 175.510 0.089 0.000 0.816 123 N CA 1.506 54.578 53.050 0.036 0.000 0.848 123 N CB -0.970 37.524 38.487 0.012 0.000 0.972 123 N HN 0.890 nan 8.380 nan 0.000 0.645 124 D N -0.046 120.405 120.400 0.084 0.000 2.144 124 D HA -0.103 4.537 4.640 0.000 0.000 0.199 124 D C 1.417 177.808 176.300 0.153 0.000 0.984 124 D CA 1.512 55.595 54.000 0.140 0.000 0.834 124 D CB -0.643 40.216 40.800 0.098 0.000 0.955 124 D HN 0.436 nan 8.370 nan 0.000 0.465 125 D N 0.302 120.760 120.400 0.096 0.000 2.123 125 D HA -0.163 4.477 4.640 0.000 0.000 0.196 125 D C 1.992 178.369 176.300 0.128 0.000 0.992 125 D CA 0.990 55.041 54.000 0.085 0.000 0.833 125 D CB 0.059 40.885 40.800 0.044 0.000 0.954 125 D HN 0.011 nan 8.370 nan 0.000 0.455 126 R N -1.380 119.200 120.500 0.132 0.000 2.115 126 R HA -0.188 4.152 4.340 0.000 0.000 0.230 126 R C 2.095 178.569 176.300 0.289 0.000 1.111 126 R CA 1.038 57.247 56.100 0.181 0.000 0.976 126 R CB -0.427 29.948 30.300 0.124 0.000 0.870 126 R HN 0.335 nan 8.270 nan 0.000 0.445 127 Y N 1.237 121.618 120.300 0.135 0.000 2.263 127 Y HA -0.111 4.439 4.550 -0.000 0.000 0.292 127 Y C 1.884 177.853 175.900 0.114 0.000 1.130 127 Y CA 1.607 59.781 58.100 0.124 0.000 1.179 127 Y CB -0.533 37.976 38.460 0.081 0.000 0.998 127 Y HN 0.133 nan 8.280 nan 0.000 0.532 128 N N -1.104 117.592 118.700 -0.006 0.000 2.188 128 N HA -0.267 4.473 4.740 0.000 0.000 0.184 128 N C 1.890 177.373 175.510 -0.046 0.000 1.018 128 N CA 1.150 54.138 53.050 -0.104 0.000 0.858 128 N CB -0.435 38.052 38.487 -0.001 0.000 0.989 128 N HN 0.491 nan 8.380 nan 0.000 0.426 129 Y N 1.901 122.190 120.300 -0.020 0.000 2.224 129 Y HA -0.116 4.434 4.550 0.000 0.000 0.289 129 Y C 2.548 178.499 175.900 0.085 0.000 1.146 129 Y CA 1.436 59.561 58.100 0.042 0.000 1.182 129 Y CB -0.304 38.198 38.460 0.069 0.000 0.983 129 Y HN -0.044 nan 8.280 nan 0.000 0.524 130 R N 0.157 120.655 120.500 -0.004 0.000 2.115 130 R HA -0.074 4.266 4.340 0.000 0.000 0.226 130 R C 2.306 178.458 176.300 -0.246 0.000 1.100 130 R CA 1.146 57.196 56.100 -0.084 0.000 0.980 130 R CB -0.115 30.200 30.300 0.024 0.000 0.875 130 R HN 0.297 nan 8.270 nan 0.000 0.445 131 R N -0.324 119.979 120.500 -0.328 0.000 2.120 131 R HA -0.061 4.279 4.340 0.000 0.000 0.234 131 R C 2.107 178.283 176.300 -0.207 0.000 1.123 131 R CA 1.708 57.622 56.100 -0.311 0.000 0.975 131 R CB -0.139 29.940 30.300 -0.368 0.000 0.866 131 R HN 0.286 nan 8.270 nan 0.000 0.446 132 M N -0.870 118.631 119.600 -0.165 0.000 2.492 132 M HA -0.028 4.452 4.480 0.000 0.000 0.262 132 M C 1.183 177.494 176.300 0.018 0.000 1.090 132 M CA 1.188 56.461 55.300 -0.045 0.000 1.110 132 M CB 0.475 33.070 32.600 -0.009 0.000 1.407 132 M HN -0.012 nan 8.290 nan 0.000 0.470 133 T N -0.296 114.197 114.554 -0.101 0.000 3.001 133 T HA 0.074 4.424 4.350 0.000 0.000 0.251 133 T C -0.100 174.563 174.700 -0.061 0.000 1.040 133 T CA 0.166 62.233 62.100 -0.056 0.000 0.985 133 T CB 0.155 68.895 68.868 -0.213 0.000 1.011 133 T HN 0.491 nan 8.240 nan 0.000 0.509 134 D N -1.293 119.106 120.400 -0.001 0.000 2.792 134 D HA 0.024 4.664 4.640 0.000 0.000 0.335 134 D C -1.480 174.811 176.300 -0.015 0.000 1.353 134 D CA -0.881 53.118 54.000 -0.002 0.000 0.839 134 D CB 0.078 40.799 40.800 -0.132 0.000 1.396 134 D HN -0.000 nan 8.370 nan 0.000 0.479 135 W N 0.829 122.223 121.300 0.156 0.000 2.345 135 W HA 0.409 5.069 4.660 0.000 0.000 0.308 135 W C 0.925 177.463 176.519 0.031 0.000 1.273 135 W CA -0.580 56.814 57.345 0.081 0.000 1.243 135 W CB 1.428 30.942 29.460 0.090 0.000 1.260 135 W HN 0.347 nan 8.180 nan 0.000 0.509 136 V N 0.094 120.129 119.914 0.202 0.000 3.252 136 V HA 0.234 4.354 4.120 0.000 0.000 0.320 136 V C 0.235 176.435 176.094 0.177 0.000 1.459 136 V CA -0.026 62.376 62.300 0.170 0.000 1.095 136 V CB -0.168 31.736 31.823 0.135 0.000 0.997 136 V HN 0.554 nan 8.190 nan 0.000 0.469 137 N N 2.589 121.396 118.700 0.179 0.000 2.338 137 N HA 0.200 4.940 4.740 0.000 0.000 0.251 137 N C -0.009 175.570 175.510 0.115 0.000 1.199 137 N CA 0.210 53.343 53.050 0.139 0.000 0.879 137 N CB 0.326 38.887 38.487 0.123 0.000 1.159 137 N HN 0.539 nan 8.380 nan 0.000 0.514 138 N N 0.938 119.706 118.700 0.113 0.000 2.753 138 N HA -0.164 4.576 4.740 0.000 0.000 0.251 138 N C -0.385 175.146 175.510 0.035 0.000 1.097 138 N CA 0.887 53.979 53.050 0.069 0.000 0.786 138 N CB -1.128 37.391 38.487 0.053 0.000 1.137 138 N HN 0.541 nan 8.380 nan 0.000 0.566 139 E N 0.811 121.040 120.200 0.049 0.000 2.492 139 E HA 0.023 4.373 4.350 0.000 0.000 0.266 139 E C 0.996 177.520 176.600 -0.126 0.000 1.047 139 E CA 0.483 56.869 56.400 -0.024 0.000 0.968 139 E CB 0.935 30.628 29.700 -0.011 0.000 0.960 139 E HN 0.345 nan 8.360 nan 0.000 0.452 140 L N 0.541 121.686 121.223 -0.131 0.000 2.491 140 L HA 0.331 4.671 4.340 0.000 0.000 0.264 140 L C 0.386 177.136 176.870 -0.199 0.000 1.053 140 L CA -1.381 53.376 54.840 -0.138 0.000 0.858 140 L CB 0.582 42.594 42.059 -0.078 0.000 1.519 140 L HN 0.259 nan 8.230 nan 0.000 0.508 141 V N 0.774 120.596 119.914 -0.153 0.000 2.901 141 V HA 0.102 4.222 4.120 0.000 0.000 0.307 141 V C 1.224 177.241 176.094 -0.128 0.000 1.084 141 V CA 1.621 63.829 62.300 -0.153 0.000 1.184 141 V CB 0.377 32.139 31.823 -0.101 0.000 0.941 141 V HN 1.038 nan 8.190 nan 0.000 0.493 142 G N 3.005 111.731 108.800 -0.123 0.000 2.234 142 G HA2 -0.177 3.783 3.960 0.000 0.000 0.260 142 G HA3 -0.177 3.783 3.960 0.000 0.000 0.260 142 G C 0.507 175.383 174.900 -0.041 0.000 0.987 142 G CA 0.283 45.343 45.100 -0.066 0.000 0.625 142 G HN 1.708 nan 8.290 nan 0.000 0.532 143 A N 0.260 123.023 122.820 -0.094 0.000 2.520 143 A HA 0.554 4.874 4.320 0.000 0.000 0.245 143 A C 0.493 178.186 177.584 0.181 0.000 1.072 143 A CA 1.205 53.244 52.037 0.003 0.000 0.761 143 A CB 0.402 19.353 19.000 -0.081 0.000 1.004 143 A HN 0.820 nan 8.150 nan 0.000 0.499 144 Q N 2.024 121.970 119.800 0.243 0.000 2.331 144 Q HA 0.549 4.889 4.340 0.000 0.000 0.267 144 Q C -0.818 175.323 176.000 0.235 0.000 1.006 144 Q CA -0.556 55.423 55.803 0.295 0.000 0.818 144 Q CB 1.119 29.951 28.738 0.157 0.000 1.276 144 Q HN 0.783 nan 8.270 nan 0.000 0.450 145 K N 2.431 122.938 120.400 0.178 0.000 2.433 145 K HA 0.490 4.810 4.320 0.000 0.000 0.252 145 K C -1.078 175.216 176.600 -0.510 0.000 1.015 145 K CA -0.875 55.239 56.287 -0.289 0.000 0.860 145 K CB 1.708 33.758 32.500 -0.750 0.000 1.359 145 K HN 0.447 nan 8.250 nan 0.000 0.452 146 R N 2.103 122.222 120.500 -0.635 0.000 2.294 146 R HA 0.347 4.687 4.340 0.000 0.000 0.319 146 R C -1.234 174.528 176.300 -0.897 0.000 0.984 146 R CA -0.286 55.472 56.100 -0.570 0.000 0.861 146 R CB 0.149 30.219 30.300 -0.383 0.000 1.104 146 R HN 0.412 nan 8.270 nan 0.000 0.451 147 F N 2.945 122.621 119.950 -0.457 0.000 2.492 147 F HA 0.424 4.951 4.527 -0.000 0.000 0.327 147 F C -0.308 175.158 175.800 -0.556 0.000 1.079 147 F CA -0.748 57.018 58.000 -0.390 0.000 0.967 147 F CB 1.326 40.194 39.000 -0.220 0.000 1.169 147 F HN 0.326 nan 8.300 nan 0.000 0.472 148 Y N 1.266 121.601 120.300 0.058 0.000 2.332 148 Y HA 0.542 5.092 4.550 0.000 0.000 0.326 148 Y C -0.713 175.211 175.900 0.039 0.000 0.978 148 Y CA -1.123 56.978 58.100 0.000 0.000 1.205 148 Y CB 1.658 40.086 38.460 -0.053 0.000 1.131 148 Y HN 0.205 nan 8.280 nan 0.000 0.462 149 V N 6.196 126.208 119.914 0.163 0.000 2.277 149 V HA 0.292 4.412 4.120 0.000 0.000 0.269 149 V C -2.175 174.060 176.094 0.235 0.000 1.036 149 V CA -2.056 60.384 62.300 0.232 0.000 0.821 149 V CB 0.755 32.726 31.823 0.247 0.000 1.052 149 V HN 0.519 nan 8.190 nan 0.000 0.462 150 P HA 0.205 nan 4.420 nan 0.000 0.276 150 P C -0.129 177.199 177.300 0.047 0.000 1.243 150 P CA -0.089 63.082 63.100 0.119 0.000 0.768 150 P CB 1.179 32.930 31.700 0.085 0.000 0.856 151 L N 4.425 125.656 121.223 0.013 0.000 2.473 151 L HA 0.214 4.554 4.340 0.000 0.000 0.268 151 L C 1.549 178.211 176.870 -0.347 0.000 1.215 151 L CA -0.132 54.644 54.840 -0.107 0.000 0.823 151 L CB 0.131 42.156 42.059 -0.057 0.000 1.099 151 L HN 0.430 nan 8.230 nan 0.000 0.483 152 I N -2.281 117.948 120.570 -0.569 0.000 3.083 152 I HA 0.285 4.455 4.170 0.000 0.000 0.336 152 I C -0.277 175.568 176.117 -0.453 0.000 1.497 152 I CA -0.468 60.503 61.300 -0.547 0.000 0.936 152 I CB -0.043 37.502 38.000 -0.757 0.000 1.671 152 I HN 0.214 nan 8.210 nan 0.000 0.535 153 F N 0.998 120.691 119.950 -0.429 0.000 2.373 153 F HA 0.297 4.824 4.527 0.000 0.000 0.302 153 F C 1.766 177.286 175.800 -0.467 0.000 1.247 153 F CA -0.599 57.105 58.000 -0.494 0.000 1.169 153 F CB 0.297 38.804 39.000 -0.822 0.000 1.309 153 F HN 0.206 nan 8.300 nan 0.000 0.537 154 F N 0.329 120.271 119.950 -0.014 0.000 2.091 154 F HA -0.285 4.242 4.527 -0.000 0.000 0.299 154 F C 1.801 177.597 175.800 -0.007 0.000 1.103 154 F CA 1.168 59.172 58.000 0.008 0.000 1.228 154 F CB -1.754 37.299 39.000 0.089 0.000 0.984 154 F HN 0.297 nan 8.300 nan 0.000 0.477 155 F N 0.229 119.738 119.950 -0.734 0.000 2.748 155 F HA 0.266 4.793 4.527 0.000 0.000 0.299 155 F C 1.372 177.028 175.800 -0.239 0.000 1.154 155 F CA 0.152 57.907 58.000 -0.408 0.000 1.446 155 F CB -1.281 37.355 39.000 -0.607 0.000 1.112 155 F HN -0.066 nan 8.300 nan 0.000 0.584 156 N N 0.614 118.949 118.700 -0.608 0.000 2.412 156 N HA -0.033 4.707 4.740 0.000 0.000 0.184 156 N C 1.271 176.667 175.510 -0.191 0.000 1.101 156 N CA 0.532 53.361 53.050 -0.368 0.000 0.881 156 N CB -0.129 38.089 38.487 -0.448 0.000 0.969 156 N HN 0.593 nan 8.380 nan 0.000 0.459 157 Q N -0.326 119.389 119.800 -0.142 0.000 2.350 157 Q HA 0.155 4.495 4.340 0.000 0.000 0.225 157 Q C -0.264 175.732 176.000 -0.007 0.000 0.878 157 Q CA 0.631 56.392 55.803 -0.071 0.000 0.935 157 Q CB 0.995 29.697 28.738 -0.060 0.000 1.099 157 Q HN 0.096 nan 8.270 nan 0.000 0.527 158 T N 1.368 115.937 114.554 0.025 0.000 3.071 158 T HA 0.181 4.531 4.350 0.000 0.000 0.311 158 T C -2.403 172.330 174.700 0.054 0.000 1.042 158 T CA -1.057 61.073 62.100 0.051 0.000 1.028 158 T CB 2.291 71.215 68.868 0.093 0.000 1.068 158 T HN -0.145 nan 8.240 nan 0.000 0.451 159 P HA 0.007 nan 4.420 nan 0.000 0.230 159 P C 1.554 178.876 177.300 0.037 0.000 1.158 159 P CA 0.515 63.611 63.100 -0.006 0.000 0.769 159 P CB -0.109 31.552 31.700 -0.066 0.000 0.807 160 G N 0.126 108.971 108.800 0.076 0.000 2.509 160 G HA2 -0.110 3.850 3.960 0.000 0.000 0.218 160 G HA3 -0.110 3.850 3.960 0.000 0.000 0.218 160 G C 1.297 176.332 174.900 0.225 0.000 1.124 160 G CA 0.197 45.371 45.100 0.124 0.000 0.776 160 G HN 0.282 nan 8.290 nan 0.000 0.547 161 L N 0.677 122.043 121.223 0.239 0.000 2.857 161 L HA 0.405 4.745 4.340 0.000 0.000 0.249 161 L C 1.378 178.367 176.870 0.199 0.000 1.172 161 L CA -0.668 54.380 54.840 0.348 0.000 0.980 161 L CB 0.312 42.625 42.059 0.423 0.000 1.299 161 L HN 0.136 nan 8.230 nan 0.000 0.535 162 A N 1.438 124.324 122.820 0.111 0.000 2.600 162 A HA -0.067 4.253 4.320 0.000 0.000 0.244 162 A C 0.376 177.841 177.584 -0.198 0.000 1.016 162 A CA 0.187 52.201 52.037 -0.039 0.000 0.778 162 A CB -0.014 18.928 19.000 -0.097 0.000 0.920 162 A HN 0.233 nan 8.150 nan 0.000 0.513 163 L N 6.064 127.049 121.223 -0.398 0.000 2.477 163 L HA 0.199 4.539 4.340 0.000 0.000 0.272 163 L C -1.818 174.802 176.870 -0.416 0.000 1.157 163 L CA -1.094 53.421 54.840 -0.542 0.000 0.889 163 L CB 1.087 42.537 42.059 -1.015 0.000 1.158 163 L HN 0.484 nan 8.230 nan 0.000 0.473 164 P HA 0.116 nan 4.420 nan 0.000 0.251 164 P C 0.887 178.094 177.300 -0.155 0.000 1.718 164 P CA -0.343 62.629 63.100 -0.212 0.000 1.119 164 P CB 0.585 32.296 31.700 0.018 0.000 1.762 165 L N 3.350 124.451 121.223 -0.203 0.000 2.042 165 L HA -0.177 4.163 4.340 0.000 0.000 0.210 165 L C 2.418 179.232 176.870 -0.094 0.000 1.076 165 L CA 1.587 56.341 54.840 -0.142 0.000 0.749 165 L CB -0.735 41.245 42.059 -0.130 0.000 0.893 165 L HN 0.263 nan 8.230 nan 0.000 0.432 166 I N -2.423 118.091 120.570 -0.095 0.000 2.800 166 I HA -0.157 4.013 4.170 0.000 0.000 0.266 166 I C 2.081 178.197 176.117 -0.002 0.000 1.249 166 I CA 1.214 62.483 61.300 -0.050 0.000 1.458 166 I CB -0.592 37.388 38.000 -0.032 0.000 1.093 166 I HN 0.108 nan 8.210 nan 0.000 0.466 167 A N 0.901 123.741 122.820 0.033 0.000 2.343 167 A HA 0.475 4.795 4.320 0.000 0.000 0.223 167 A C 1.485 179.090 177.584 0.036 0.000 1.214 167 A CA -0.137 51.961 52.037 0.102 0.000 0.900 167 A CB 0.018 19.178 19.000 0.267 0.000 0.942 167 A HN 0.439 nan 8.150 nan 0.000 0.507 168 L N 0.302 121.512 121.223 -0.020 0.000 3.108 168 L HA 0.168 4.508 4.340 0.000 0.000 0.251 168 L C 1.734 178.542 176.870 -0.103 0.000 1.315 168 L CA 0.001 54.827 54.840 -0.024 0.000 1.048 168 L CB 0.265 42.337 42.059 0.022 0.000 1.432 168 L HN 0.606 nan 8.230 nan 0.000 0.543 169 Q N 0.772 120.419 119.800 -0.254 0.000 2.173 169 Q HA -0.232 4.108 4.340 0.000 0.000 0.208 169 Q C 0.859 176.584 176.000 -0.457 0.000 0.989 169 Q CA 2.252 57.797 55.803 -0.431 0.000 0.872 169 Q CB -0.052 28.280 28.738 -0.677 0.000 0.909 169 Q HN 0.647 nan 8.270 nan 0.000 0.420 170 Y N -1.421 118.856 120.300 -0.038 0.000 2.485 170 Y HA 0.290 4.840 4.550 -0.000 0.000 0.260 170 Y C -0.134 175.829 175.900 0.106 0.000 1.173 170 Y CA -0.577 57.514 58.100 -0.014 0.000 1.252 170 Y CB 0.494 38.912 38.460 -0.069 0.000 1.123 170 Y HN 0.085 nan 8.280 nan 0.000 0.524 171 H N 1.213 120.330 119.070 0.079 0.000 2.505 171 H HA 0.296 4.852 4.556 0.000 0.000 0.338 171 H C -0.460 174.869 175.328 0.001 0.000 1.057 171 H CA -1.888 54.190 56.048 0.049 0.000 1.202 171 H CB 0.995 30.783 29.762 0.043 0.000 1.466 171 H HN 0.309 nan 8.280 nan 0.000 0.499 172 E N 1.305 121.563 120.200 0.096 0.000 2.313 172 E HA 0.425 4.775 4.350 0.000 0.000 0.276 172 E C -0.748 175.835 176.600 -0.028 0.000 1.031 172 E CA -0.774 55.637 56.400 0.018 0.000 0.857 172 E CB 1.057 30.762 29.700 0.009 0.000 1.040 172 E HN 0.105 nan 8.360 nan 0.000 0.408 173 V N 3.683 123.563 119.914 -0.057 0.000 2.328 173 V HA 0.317 4.437 4.120 0.000 0.000 0.278 173 V C -0.155 175.872 176.094 -0.112 0.000 1.021 173 V CA -0.668 61.572 62.300 -0.099 0.000 0.838 173 V CB 0.425 32.158 31.823 -0.150 0.000 0.999 173 V HN 0.618 nan 8.190 nan 0.000 0.447 174 K N 4.900 125.227 120.400 -0.123 0.000 2.385 174 K HA 0.782 5.102 4.320 0.000 0.000 0.248 174 K C -1.399 175.055 176.600 -0.244 0.000 0.955 174 K CA -0.802 55.365 56.287 -0.200 0.000 0.816 174 K CB 2.876 35.217 32.500 -0.265 0.000 1.250 174 K HN 0.424 nan 8.250 nan 0.000 0.434 175 L N 2.482 123.493 121.223 -0.353 0.000 2.362 175 L HA 0.469 4.809 4.340 0.000 0.000 0.275 175 L C -1.403 175.070 176.870 -0.663 0.000 0.998 175 L CA -0.910 53.656 54.840 -0.457 0.000 0.820 175 L CB 1.088 42.875 42.059 -0.452 0.000 1.270 175 L HN 0.558 nan 8.230 nan 0.000 0.415 176 Y N 2.734 122.735 120.300 -0.499 0.000 2.345 176 Y HA 0.492 5.042 4.550 -0.000 0.000 0.331 176 Y C -0.433 175.249 175.900 -0.362 0.000 0.959 176 Y CA -0.539 57.385 58.100 -0.294 0.000 1.204 176 Y CB 1.175 39.555 38.460 -0.132 0.000 1.135 176 Y HN 0.258 nan 8.280 nan 0.000 0.477 177 F N 0.597 120.635 119.950 0.146 0.000 2.470 177 F HA 0.715 5.242 4.527 -0.000 0.000 0.329 177 F C 0.255 176.121 175.800 0.111 0.000 1.072 177 F CA -1.004 57.065 58.000 0.115 0.000 0.989 177 F CB 1.701 40.759 39.000 0.096 0.000 1.193 177 F HN 0.150 nan 8.300 nan 0.000 0.481 178 T N 3.327 118.050 114.554 0.282 0.000 2.881 178 T HA 0.508 4.858 4.350 0.000 0.000 0.291 178 T C -0.599 174.198 174.700 0.161 0.000 0.990 178 T CA -0.595 61.618 62.100 0.188 0.000 0.976 178 T CB 0.728 69.680 68.868 0.140 0.000 0.970 178 T HN 0.330 nan 8.240 nan 0.000 0.438 179 L N 2.634 123.932 121.223 0.125 0.000 2.312 179 L HA 0.671 5.011 4.340 0.000 0.000 0.281 179 L C 1.077 177.993 176.870 0.077 0.000 1.070 179 L CA -1.061 53.819 54.840 0.066 0.000 0.805 179 L CB 0.784 42.841 42.059 -0.004 0.000 1.174 179 L HN 0.687 nan 8.230 nan 0.000 0.434 180 A N 2.063 124.917 122.820 0.057 0.000 2.492 180 A HA 0.203 4.523 4.320 0.000 0.000 0.236 180 A C 1.148 178.817 177.584 0.141 0.000 1.078 180 A CA 0.405 52.483 52.037 0.068 0.000 0.773 180 A CB 0.320 19.323 19.000 0.006 0.000 1.023 180 A HN 0.918 nan 8.150 nan 0.000 0.504 181 S N -0.035 115.707 115.700 0.071 0.000 2.475 181 S HA 0.116 4.586 4.470 0.000 0.000 0.224 181 S C 0.484 175.024 174.600 -0.101 0.000 1.042 181 S CA 0.338 58.578 58.200 0.066 0.000 0.935 181 S CB -0.027 63.189 63.200 0.028 0.000 0.801 181 S HN 0.727 nan 8.310 nan 0.000 0.509 182 Q N 1.036 120.725 119.800 -0.185 0.000 2.310 182 Q HA 0.656 4.996 4.340 0.000 0.000 0.270 182 Q C -1.893 173.978 176.000 -0.215 0.000 1.025 182 Q CA -0.597 55.011 55.803 -0.326 0.000 0.772 182 Q CB 2.654 30.989 28.738 -0.671 0.000 1.253 182 Q HN 0.164 nan 8.270 nan 0.000 0.450 183 V N 2.542 122.342 119.914 -0.191 0.000 2.409 183 V HA 0.137 4.257 4.120 0.000 0.000 0.290 183 V C -0.195 175.834 176.094 -0.109 0.000 1.017 183 V CA -0.880 61.335 62.300 -0.141 0.000 0.841 183 V CB 1.485 33.242 31.823 -0.109 0.000 1.003 183 V HN 0.726 nan 8.190 nan 0.000 0.426 184 Q N 3.738 123.470 119.800 -0.113 0.000 2.304 184 Q HA 0.318 4.658 4.340 0.000 0.000 0.315 184 Q C 1.245 177.139 176.000 -0.177 0.000 1.075 184 Q CA 1.804 57.498 55.803 -0.182 0.000 0.988 184 Q CB 0.343 28.905 28.738 -0.294 0.000 1.146 184 Q HN 1.386 nan 8.270 nan 0.000 0.383 185 G N 1.828 110.508 108.800 -0.200 0.000 2.179 185 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 185 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 185 G C 0.365 175.194 174.900 -0.118 0.000 0.977 185 G CA 0.304 45.305 45.100 -0.164 0.000 0.641 185 G HN 0.653 nan 8.290 nan 0.000 0.533 186 V N -0.757 119.111 119.914 -0.075 0.000 3.054 186 V HA 0.246 4.366 4.120 0.000 0.000 0.227 186 V C 1.961 178.009 176.094 -0.077 0.000 1.252 186 V CA 1.573 63.862 62.300 -0.019 0.000 1.279 186 V CB 0.255 32.125 31.823 0.079 0.000 1.118 186 V HN 0.239 nan 8.190 nan 0.000 0.504 187 N N -1.577 117.025 118.700 -0.163 0.000 2.428 187 N HA 0.140 4.880 4.740 0.000 0.000 0.181 187 N C -0.240 175.121 175.510 -0.248 0.000 1.028 187 N CA 0.700 53.569 53.050 -0.302 0.000 0.877 187 N CB 0.343 38.494 38.487 -0.559 0.000 1.064 187 N HN 0.419 nan 8.380 nan 0.000 0.434 188 Y N -0.823 119.331 120.300 -0.243 0.000 2.633 188 Y HA 0.478 5.028 4.550 -0.000 0.000 0.339 188 Y C -0.576 175.218 175.900 -0.177 0.000 1.045 188 Y CA -1.309 56.680 58.100 -0.184 0.000 1.098 188 Y CB 1.382 39.742 38.460 -0.167 0.000 1.296 188 Y HN -0.156 nan 8.280 nan 0.000 0.494 189 N N 0.632 119.353 118.700 0.034 0.000 2.617 189 N HA 0.465 5.205 4.740 0.000 0.000 0.263 189 N C 0.090 175.629 175.510 0.048 0.000 1.074 189 N CA 0.679 53.709 53.050 -0.032 0.000 0.841 189 N CB 0.740 39.202 38.487 -0.043 0.000 1.221 189 N HN 0.954 nan 8.380 nan 0.000 0.529 190 G N 2.446 111.272 108.800 0.044 0.000 2.543 190 G HA2 -0.320 3.640 3.960 0.000 0.000 0.286 190 G HA3 -0.320 3.640 3.960 0.000 0.000 0.286 190 G C 0.570 175.532 174.900 0.103 0.000 1.153 190 G CA 0.591 45.757 45.100 0.110 0.000 0.968 190 G HN 1.224 nan 8.290 nan 0.000 0.544 191 S N -0.627 115.142 115.700 0.114 0.000 2.554 191 S HA 0.570 5.040 4.470 0.000 0.000 0.226 191 S C 0.551 175.312 174.600 0.268 0.000 0.980 191 S CA 0.979 59.255 58.200 0.128 0.000 0.939 191 S CB 0.572 63.809 63.200 0.062 0.000 0.832 191 S HN 1.151 nan 8.310 nan 0.000 0.486 192 S N 2.744 118.577 115.700 0.220 0.000 2.422 192 S HA 0.704 5.174 4.470 0.000 0.000 0.298 192 S C 0.423 174.963 174.600 -0.099 0.000 1.118 192 S CA -0.654 57.602 58.200 0.092 0.000 1.083 192 S CB 1.020 64.231 63.200 0.018 0.000 0.971 192 S HN 0.687 nan 8.310 nan 0.000 0.478 193 A N 3.923 126.506 122.820 -0.395 0.000 2.520 193 A HA 0.358 4.678 4.320 0.000 0.000 0.235 193 A C 0.093 177.368 177.584 -0.516 0.000 1.065 193 A CA -0.067 51.352 52.037 -1.031 0.000 0.764 193 A CB -0.137 18.420 19.000 -0.738 0.000 1.002 193 A HN 0.845 nan 8.150 nan 0.000 0.502 194 I N 1.764 122.032 120.570 -0.503 0.000 2.339 194 I HA 0.384 4.554 4.170 0.000 0.000 0.290 194 I C 0.847 176.836 176.117 -0.213 0.000 0.994 194 I CA -0.288 60.849 61.300 -0.273 0.000 1.191 194 I CB 1.399 39.266 38.000 -0.222 0.000 1.343 194 I HN 0.756 nan 8.210 nan 0.000 0.458 195 A N 4.399 127.130 122.820 -0.148 0.000 2.462 195 A HA 0.506 4.826 4.320 0.000 0.000 0.243 195 A C 1.270 178.807 177.584 -0.078 0.000 1.076 195 A CA 0.683 52.657 52.037 -0.105 0.000 0.773 195 A CB 0.074 19.027 19.000 -0.078 0.000 1.010 195 A HN 1.202 nan 8.150 nan 0.000 0.493 196 G N 0.536 109.303 108.800 -0.056 0.000 2.253 196 G HA2 0.101 4.061 3.960 0.000 0.000 0.251 196 G HA3 0.101 4.061 3.960 0.000 0.000 0.251 196 G C 0.776 175.665 174.900 -0.019 0.000 0.998 196 G CA 0.539 45.620 45.100 -0.032 0.000 0.621 196 G HN 2.363 nan 8.290 nan 0.000 0.524 197 A N 0.563 123.361 122.820 -0.037 0.000 2.583 197 A HA 0.530 4.850 4.320 0.000 0.000 0.249 197 A C 1.096 178.722 177.584 0.070 0.000 1.035 197 A CA 1.481 53.516 52.037 -0.004 0.000 0.777 197 A CB -0.079 18.880 19.000 -0.068 0.000 0.942 197 A HN 2.184 nan 8.150 nan 0.000 0.516 198 A N 3.818 126.698 122.820 0.101 0.000 2.354 198 A HA 0.535 4.855 4.320 0.000 0.000 0.269 198 A C 0.694 178.379 177.584 0.169 0.000 1.109 198 A CA -0.548 51.553 52.037 0.107 0.000 0.800 198 A CB 0.253 19.299 19.000 0.077 0.000 1.045 198 A HN 1.057 nan 8.150 nan 0.000 0.489 199 Q N 2.628 122.480 119.800 0.088 0.000 2.392 199 Q HA 0.308 4.648 4.340 0.000 0.000 0.262 199 Q C -2.519 173.372 176.000 -0.182 0.000 1.003 199 Q CA -1.467 54.309 55.803 -0.045 0.000 0.888 199 Q CB -0.124 28.583 28.738 -0.052 0.000 1.260 199 Q HN 0.521 nan 8.270 nan 0.000 0.435 200 P HA 0.130 nan 4.420 nan 0.000 0.274 200 P C -0.703 176.497 177.300 -0.167 0.000 1.237 200 P CA -0.261 62.631 63.100 -0.347 0.000 0.793 200 P CB 0.756 32.066 31.700 -0.651 0.000 0.977 201 T N 1.924 116.458 114.554 -0.033 0.000 2.823 201 T HA 0.583 4.933 4.350 0.000 0.000 0.279 201 T C -0.252 174.525 174.700 0.128 0.000 0.998 201 T CA -0.405 61.709 62.100 0.023 0.000 0.994 201 T CB 0.426 69.311 68.868 0.030 0.000 0.960 201 T HN 0.421 nan 8.240 nan 0.000 0.448 202 M N 2.729 122.375 119.600 0.076 0.000 2.518 202 M HA 0.721 5.201 4.480 0.000 0.000 0.300 202 M C -1.275 174.971 176.300 -0.091 0.000 1.175 202 M CA -0.449 54.871 55.300 0.033 0.000 0.890 202 M CB 2.027 34.673 32.600 0.076 0.000 1.710 202 M HN 0.580 nan 8.290 nan 0.000 0.453 203 S N 2.259 117.860 115.700 -0.165 0.000 2.540 203 S HA 0.791 5.261 4.470 0.000 0.000 0.275 203 S C -1.851 172.667 174.600 -0.138 0.000 1.123 203 S CA -0.568 57.571 58.200 -0.101 0.000 0.907 203 S CB 2.044 65.324 63.200 0.133 0.000 1.081 203 S HN 0.573 nan 8.310 nan 0.000 0.476 204 V N 3.966 123.743 119.914 -0.228 0.000 2.444 204 V HA 0.581 4.701 4.120 0.000 0.000 0.294 204 V C -1.395 174.570 176.094 -0.215 0.000 1.022 204 V CA -0.483 61.731 62.300 -0.144 0.000 0.850 204 V CB 1.325 33.060 31.823 -0.148 0.000 0.992 204 V HN 0.889 nan 8.190 nan 0.000 0.426 205 W N 3.439 124.741 121.300 0.004 0.000 2.656 205 W HA 0.762 5.422 4.660 -0.000 0.000 0.327 205 W C -0.664 175.888 176.519 0.054 0.000 1.041 205 W CA -0.705 56.668 57.345 0.047 0.000 1.229 205 W CB 1.975 31.466 29.460 0.053 0.000 1.397 205 W HN 0.283 nan 8.180 nan 0.000 0.479 206 V N 3.222 123.292 119.914 0.260 0.000 2.540 206 V HA 0.296 4.416 4.120 0.000 0.000 0.302 206 V C -0.669 175.488 176.094 0.106 0.000 1.035 206 V CA -0.932 61.426 62.300 0.096 0.000 0.873 206 V CB 1.749 33.513 31.823 -0.099 0.000 0.992 206 V HN 0.323 nan 8.190 nan 0.000 0.428 207 D N 3.276 123.686 120.400 0.017 0.000 2.277 207 D HA 0.456 5.096 4.640 0.000 0.000 0.249 207 D C -0.811 175.432 176.300 -0.096 0.000 1.134 207 D CA 0.309 54.352 54.000 0.071 0.000 0.863 207 D CB 0.818 41.655 40.800 0.062 0.000 1.143 207 D HN 0.383 nan 8.370 nan 0.000 0.458 208 Y N 1.126 121.415 120.300 -0.018 0.000 2.487 208 Y HA 0.524 5.074 4.550 -0.000 0.000 0.337 208 Y C 0.085 175.874 175.900 -0.184 0.000 1.076 208 Y CA -1.068 56.917 58.100 -0.191 0.000 1.115 208 Y CB 1.071 39.302 38.460 -0.382 0.000 1.235 208 Y HN 0.150 nan 8.280 nan 0.000 0.468 209 I N 2.541 123.031 120.570 -0.134 0.000 2.404 209 I HA 0.321 4.491 4.170 0.000 0.000 0.293 209 I C -1.191 174.813 176.117 -0.188 0.000 0.992 209 I CA -0.607 60.669 61.300 -0.040 0.000 1.149 209 I CB 0.741 38.670 38.000 -0.118 0.000 1.315 209 I HN 0.288 nan 8.210 nan 0.000 0.446 210 F N 6.143 126.176 119.950 0.138 0.000 2.388 210 F HA 0.533 5.060 4.527 -0.000 0.000 0.358 210 F C -0.020 175.852 175.800 0.121 0.000 1.122 210 F CA -0.530 57.526 58.000 0.094 0.000 1.056 210 F CB 0.784 39.831 39.000 0.078 0.000 1.155 210 F HN 0.126 nan 8.300 nan 0.000 0.461 211 L N 2.119 123.454 121.223 0.186 0.000 2.379 211 L HA 0.391 4.731 4.340 0.000 0.000 0.269 211 L C -0.028 176.945 176.870 0.172 0.000 1.084 211 L CA -0.823 54.120 54.840 0.171 0.000 0.802 211 L CB 1.020 43.125 42.059 0.075 0.000 1.175 211 L HN 0.469 nan 8.230 nan 0.000 0.448 212 D N -0.132 120.368 120.400 0.166 0.000 2.339 212 D HA 0.076 4.716 4.640 0.000 0.000 0.245 212 D C 1.055 177.424 176.300 0.114 0.000 1.115 212 D CA -0.055 54.021 54.000 0.125 0.000 0.917 212 D CB 1.480 42.346 40.800 0.109 0.000 1.192 212 D HN 0.518 nan 8.370 nan 0.000 0.428 213 T N 1.141 115.749 114.554 0.089 0.000 2.620 213 T HA -0.314 4.036 4.350 0.000 0.000 0.267 213 T C 1.538 176.292 174.700 0.090 0.000 1.044 213 T CA 2.097 64.246 62.100 0.082 0.000 1.161 213 T CB -0.402 68.501 68.868 0.059 0.000 0.862 213 T HN 0.478 nan 8.240 nan 0.000 0.438 214 Q N 1.027 120.877 119.800 0.084 0.000 1.954 214 Q HA -0.220 4.120 4.340 0.000 0.000 0.215 214 Q C 2.138 178.206 176.000 0.113 0.000 1.026 214 Q CA 2.645 58.498 55.803 0.083 0.000 0.881 214 Q CB -0.487 28.296 28.738 0.076 0.000 0.977 214 Q HN 0.699 nan 8.270 nan 0.000 0.416 215 E N -0.904 119.386 120.200 0.150 0.000 2.204 215 E HA -0.192 4.158 4.350 0.000 0.000 0.194 215 E C 2.099 178.887 176.600 0.313 0.000 0.989 215 E CA 0.616 57.152 56.400 0.227 0.000 0.824 215 E CB -0.068 29.793 29.700 0.267 0.000 0.756 215 E HN 0.278 nan 8.360 nan 0.000 0.477 216 R N -0.309 120.322 120.500 0.219 0.000 2.073 216 R HA -0.102 4.238 4.340 0.000 0.000 0.234 216 R C 2.251 178.672 176.300 0.202 0.000 1.134 216 R CA 1.954 58.169 56.100 0.192 0.000 0.952 216 R CB -0.267 30.103 30.300 0.116 0.000 0.850 216 R HN 0.165 nan 8.270 nan 0.000 0.433 217 T N 0.290 114.933 114.554 0.148 0.000 2.684 217 T HA -0.207 4.143 4.350 0.000 0.000 0.267 217 T C 1.721 176.497 174.700 0.127 0.000 1.036 217 T CA 1.642 63.811 62.100 0.114 0.000 1.148 217 T CB -0.243 68.673 68.868 0.079 0.000 0.863 217 T HN 0.329 nan 8.240 nan 0.000 0.436 218 R N -0.237 120.342 120.500 0.131 0.000 2.105 218 R HA -0.075 4.265 4.340 0.000 0.000 0.239 218 R C 2.095 178.471 176.300 0.127 0.000 1.135 218 R CA 1.452 57.602 56.100 0.084 0.000 0.967 218 R CB -0.465 29.864 30.300 0.048 0.000 0.861 218 R HN 0.373 nan 8.270 nan 0.000 0.442 219 F N 0.147 120.190 119.950 0.155 0.000 2.259 219 F HA 0.021 4.548 4.527 0.000 0.000 0.298 219 F C 2.232 178.204 175.800 0.287 0.000 1.088 219 F CA 1.228 59.371 58.000 0.238 0.000 1.358 219 F CB 0.086 39.130 39.000 0.073 0.000 1.040 219 F HN 0.168 nan 8.300 nan 0.000 0.505 220 A N -1.366 121.643 122.820 0.316 0.000 2.275 220 A HA 0.071 4.391 4.320 0.000 0.000 0.212 220 A C 1.667 179.318 177.584 0.111 0.000 1.201 220 A CA 0.357 52.509 52.037 0.191 0.000 0.843 220 A CB -0.058 19.012 19.000 0.117 0.000 0.873 220 A HN 0.245 nan 8.150 nan 0.000 0.492 221 Q N -0.703 119.145 119.800 0.081 0.000 2.477 221 Q HA 0.343 4.683 4.340 0.000 0.000 0.252 221 Q C 0.382 176.346 176.000 -0.061 0.000 0.869 221 Q CA 0.354 56.165 55.803 0.014 0.000 0.969 221 Q CB -0.105 28.642 28.738 0.015 0.000 1.144 221 Q HN 0.552 nan 8.270 nan 0.000 0.577 222 L N 2.973 124.113 121.223 -0.138 0.000 2.399 222 L HA 0.362 4.702 4.340 0.000 0.000 0.266 222 L C -2.145 174.387 176.870 -0.563 0.000 1.114 222 L CA -1.881 52.782 54.840 -0.295 0.000 0.804 222 L CB 0.218 42.095 42.059 -0.303 0.000 1.146 222 L HN -0.151 nan 8.230 nan 0.000 0.451 223 P HA 0.230 nan 4.420 nan 0.000 0.274 223 P C -1.103 175.860 177.300 -0.561 0.000 1.231 223 P CA -0.091 62.791 63.100 -0.362 0.000 0.790 223 P CB 0.633 32.227 31.700 -0.177 0.000 0.951 224 H N 0.363 119.408 119.070 -0.041 0.000 2.865 224 H HA 0.478 5.034 4.556 0.000 0.000 0.372 224 H C -0.530 174.736 175.328 -0.103 0.000 1.173 224 H CA -0.438 55.541 56.048 -0.115 0.000 1.147 224 H CB 2.145 31.879 29.762 -0.047 0.000 1.805 224 H HN 0.450 nan 8.280 nan 0.000 0.553 225 E N 1.394 121.525 120.200 -0.115 0.000 2.275 225 E HA 0.301 4.651 4.350 0.000 0.000 0.270 225 E C -1.380 175.060 176.600 -0.266 0.000 0.882 225 E CA -0.554 55.795 56.400 -0.085 0.000 0.758 225 E CB 2.441 32.104 29.700 -0.061 0.000 1.195 225 E HN 0.384 nan 8.360 nan 0.000 0.419 226 Y N 1.560 121.870 120.300 0.017 0.000 2.350 226 Y HA 0.249 4.799 4.550 0.000 0.000 0.338 226 Y C -0.252 175.627 175.900 -0.034 0.000 0.961 226 Y CA -0.893 57.207 58.100 -0.000 0.000 1.100 226 Y CB 1.445 39.897 38.460 -0.014 0.000 1.179 226 Y HN 0.310 nan 8.280 nan 0.000 0.454 227 L N 7.081 128.376 121.223 0.120 0.000 2.312 227 L HA 0.347 4.687 4.340 0.000 0.000 0.287 227 L C -0.671 176.281 176.870 0.137 0.000 1.091 227 L CA -0.253 54.636 54.840 0.082 0.000 0.846 227 L CB -0.513 41.547 42.059 0.002 0.000 1.219 227 L HN 0.635 nan 8.230 nan 0.000 0.439 228 I N 2.489 123.091 120.570 0.054 0.000 3.100 228 I HA 0.588 4.758 4.170 0.000 0.000 0.312 228 I C -0.481 175.681 176.117 0.076 0.000 1.063 228 I CA -0.790 60.494 61.300 -0.026 0.000 1.031 228 I CB 1.791 39.389 38.000 -0.670 0.000 1.243 228 I HN 0.500 nan 8.210 nan 0.000 0.483 229 E N 1.292 121.523 120.200 0.052 0.000 2.221 229 E HA 0.594 4.944 4.350 0.000 0.000 0.268 229 E C -1.080 175.528 176.600 0.014 0.000 0.933 229 E CA -0.699 55.666 56.400 -0.058 0.000 0.809 229 E CB 2.232 31.847 29.700 -0.141 0.000 1.190 229 E HN 0.547 nan 8.360 nan 0.000 0.406 230 Q N 0.846 120.614 119.800 -0.054 0.000 2.484 230 Q HA 0.488 4.828 4.340 0.000 0.000 0.285 230 Q C -1.392 174.569 176.000 -0.066 0.000 1.097 230 Q CA -0.968 54.845 55.803 0.017 0.000 0.802 230 Q CB 2.360 31.097 28.738 -0.003 0.000 1.444 230 Q HN 0.248 nan 8.270 nan 0.000 0.429 231 L N 1.313 122.531 121.223 -0.009 0.000 2.334 231 L HA 0.513 4.853 4.340 0.000 0.000 0.276 231 L C -1.373 175.479 176.870 -0.030 0.000 1.014 231 L CA -0.230 54.496 54.840 -0.189 0.000 0.815 231 L CB 1.732 43.567 42.059 -0.374 0.000 1.268 231 L HN 0.775 nan 8.230 nan 0.000 0.428 232 Q N 4.083 123.833 119.800 -0.084 0.000 2.356 232 Q HA 0.494 4.834 4.340 0.000 0.000 0.270 232 Q C -1.782 174.327 176.000 0.183 0.000 1.058 232 Q CA -0.510 55.328 55.803 0.057 0.000 0.802 232 Q CB 3.162 31.859 28.738 -0.068 0.000 1.303 232 Q HN 0.520 nan 8.270 nan 0.000 0.444 233 F N 0.541 120.544 119.950 0.088 0.000 2.588 233 F HA 0.651 5.178 4.527 -0.000 0.000 0.310 233 F C -1.419 174.337 175.800 -0.073 0.000 1.082 233 F CA -0.408 57.535 58.000 -0.095 0.000 0.929 233 F CB 2.348 41.190 39.000 -0.264 0.000 1.254 233 F HN 0.356 nan 8.300 nan 0.000 0.455 234 T N 3.701 117.520 114.554 -1.224 0.000 3.143 234 T HA 0.542 4.892 4.350 0.000 0.000 0.312 234 T C -0.418 173.594 174.700 -1.148 0.000 0.986 234 T CA -0.591 60.831 62.100 -1.130 0.000 1.024 234 T CB 1.205 69.740 68.868 -0.556 0.000 1.030 234 T HN 0.969 nan 8.240 nan 0.000 0.448 235 G N 1.969 110.102 108.800 -1.112 0.000 2.353 235 G HA2 0.580 4.540 3.960 0.000 0.000 0.284 235 G HA3 0.580 4.540 3.960 0.000 0.000 0.284 235 G C -0.481 174.306 174.900 -0.189 0.000 1.172 235 G CA -0.339 44.554 45.100 -0.345 0.000 0.854 235 G HN 0.655 nan 8.290 nan 0.000 0.485 236 S N 0.807 116.457 115.700 -0.083 0.000 2.632 236 S HA 0.454 4.924 4.470 0.000 0.000 0.289 236 S C -0.674 173.937 174.600 0.017 0.000 1.115 236 S CA -0.858 57.309 58.200 -0.055 0.000 0.889 236 S CB 2.172 65.325 63.200 -0.079 0.000 1.116 236 S HN 0.680 nan 8.310 nan 0.000 0.486 237 E N 1.435 121.649 120.200 0.022 0.000 2.197 237 E HA 0.405 4.755 4.350 0.000 0.000 0.281 237 E C -0.484 176.161 176.600 0.075 0.000 0.995 237 E CA -0.473 55.957 56.400 0.050 0.000 0.808 237 E CB 1.035 30.752 29.700 0.027 0.000 1.093 237 E HN 0.455 nan 8.360 nan 0.000 0.394 238 T N 1.209 115.826 114.554 0.104 0.000 2.849 238 T HA 0.405 4.755 4.350 0.000 0.000 0.284 238 T C 0.446 175.121 174.700 -0.041 0.000 1.004 238 T CA -0.680 61.482 62.100 0.104 0.000 1.021 238 T CB 1.312 70.264 68.868 0.140 0.000 1.013 238 T HN 0.574 nan 8.240 nan 0.000 0.527 239 A N 0.854 123.560 122.820 -0.189 0.000 2.710 239 A HA 0.747 5.067 4.320 0.000 0.000 0.253 239 A C 1.299 178.681 177.584 -0.335 0.000 1.658 239 A CA 0.356 52.267 52.037 -0.209 0.000 0.851 239 A CB -0.190 18.724 19.000 -0.143 0.000 1.658 239 A HN 1.008 nan 8.150 nan 0.000 0.585 240 T N -5.098 109.291 114.554 -0.276 0.000 3.769 240 T HA 0.309 4.659 4.350 0.000 0.000 0.271 240 T C -2.201 172.412 174.700 -0.145 0.000 0.931 240 T CA 0.256 62.221 62.100 -0.224 0.000 1.159 240 T CB -1.720 67.076 68.868 -0.120 0.000 1.083 240 T HN 0.529 nan 8.240 nan 0.000 0.418 241 P HA -0.061 nan 4.420 nan 0.000 0.281 241 P C -0.140 177.148 177.300 -0.021 0.000 1.391 241 P CA 1.244 64.323 63.100 -0.035 0.000 1.004 241 P CB 0.150 31.841 31.700 -0.015 0.000 0.692 242 S N 0.173 115.868 115.700 -0.008 0.000 2.998 242 S HA 0.807 5.277 4.470 0.000 0.000 0.321 242 S C 0.566 175.168 174.600 0.004 0.000 1.171 242 S CA 0.595 58.794 58.200 -0.000 0.000 0.882 242 S CB 1.049 64.246 63.200 -0.004 0.000 1.301 242 S HN 0.875 nan 8.310 nan 0.000 0.629 243 A N 1.167 123.990 122.820 0.005 0.000 5.149 243 A HA -0.273 4.047 4.320 0.000 0.000 0.344 243 A C 1.386 178.976 177.584 0.009 0.000 1.715 243 A CA 2.986 55.027 52.037 0.006 0.000 0.700 243 A CB -3.068 15.934 19.000 0.004 0.000 1.461 243 A HN 2.394 nan 8.150 nan 0.000 0.399 244 T N -1.058 113.501 114.554 0.008 0.000 3.535 244 T HA 0.449 4.799 4.350 0.000 0.000 0.238 244 T C 0.826 175.535 174.700 0.015 0.000 0.909 244 T CA 0.988 63.094 62.100 0.011 0.000 0.928 244 T CB -1.019 67.854 68.868 0.008 0.000 1.134 244 T HN 0.880 nan 8.240 nan 0.000 0.627 245 T N 1.989 116.554 114.554 0.018 0.000 6.163 245 T HA -0.094 4.256 4.350 0.000 0.000 0.428 245 T C 0.613 175.337 174.700 0.040 0.000 0.855 245 T CA -0.054 62.062 62.100 0.028 0.000 0.850 245 T CB -0.260 68.628 68.868 0.033 0.000 0.964 245 T HN 0.454 nan 8.240 nan 0.000 0.310 246 Q N -0.526 119.308 119.800 0.056 0.000 2.463 246 Q HA -0.147 4.193 4.340 0.000 0.000 0.299 246 Q C -0.094 175.952 176.000 0.076 0.000 1.353 246 Q CA 0.588 56.427 55.803 0.060 0.000 0.828 246 Q CB -2.182 26.578 28.738 0.036 0.000 1.157 246 Q HN 0.816 nan 8.270 nan 0.000 0.436 247 A N -0.257 122.635 122.820 0.119 0.000 2.466 247 A HA 0.662 4.982 4.320 0.000 0.000 0.238 247 A C 0.619 178.325 177.584 0.204 0.000 1.074 247 A CA 0.661 52.782 52.037 0.141 0.000 0.774 247 A CB 0.567 19.642 19.000 0.125 0.000 1.015 247 A HN 0.684 nan 8.150 nan 0.000 0.498 248 A N 0.245 123.157 122.820 0.153 0.000 2.437 248 A HA 0.865 5.185 4.320 0.000 0.000 0.292 248 A C -0.419 177.252 177.584 0.145 0.000 1.173 248 A CA -0.280 51.821 52.037 0.108 0.000 0.785 248 A CB 1.534 20.555 19.000 0.036 0.000 1.351 248 A HN 1.349 nan 8.150 nan 0.000 0.431 249 Q N 0.196 120.043 119.800 0.078 0.000 2.766 249 Q HA 0.212 4.552 4.340 0.000 0.000 0.240 249 Q C -2.368 173.633 176.000 0.001 0.000 0.993 249 Q CA -0.585 55.267 55.803 0.080 0.000 1.006 249 Q CB 0.995 29.860 28.738 0.212 0.000 1.804 249 Q HN 0.786 nan 8.270 nan 0.000 0.464 250 N N 3.572 122.260 118.700 -0.021 0.000 2.342 250 N HA 0.539 5.279 4.740 0.000 0.000 0.293 250 N C -1.307 174.159 175.510 -0.073 0.000 1.026 250 N CA -0.354 52.657 53.050 -0.064 0.000 0.857 250 N CB 1.484 39.932 38.487 -0.066 0.000 1.256 250 N HN 0.464 nan 8.380 nan 0.000 0.484 251 I N 1.659 122.163 120.570 -0.110 0.000 2.378 251 I HA 0.249 4.419 4.170 0.000 0.000 0.291 251 I C 0.480 176.508 176.117 -0.148 0.000 0.992 251 I CA -0.658 60.566 61.300 -0.128 0.000 1.154 251 I CB 1.177 39.084 38.000 -0.156 0.000 1.315 251 I HN 0.207 nan 8.210 nan 0.000 0.448 252 R N 6.243 126.658 120.500 -0.142 0.000 2.370 252 R HA 0.375 4.715 4.340 0.000 0.000 0.309 252 R C -1.172 174.999 176.300 -0.216 0.000 1.059 252 R CA 0.118 56.131 56.100 -0.145 0.000 0.981 252 R CB 0.029 30.254 30.300 -0.124 0.000 0.972 252 R HN 0.595 nan 8.270 nan 0.000 0.437 253 L N 4.796 125.891 121.223 -0.213 0.000 2.261 253 L HA 0.299 4.639 4.340 0.000 0.000 0.289 253 L C 0.358 176.992 176.870 -0.395 0.000 1.059 253 L CA -0.348 54.257 54.840 -0.391 0.000 0.816 253 L CB 0.843 42.789 42.059 -0.187 0.000 1.191 253 L HN 0.588 nan 8.230 nan 0.000 0.431 254 N N 5.152 123.506 118.700 -0.577 0.000 2.801 254 N HA 0.337 5.077 4.740 0.000 0.000 0.235 254 N C -1.141 174.144 175.510 -0.376 0.000 1.069 254 N CA -0.033 52.809 53.050 -0.346 0.000 0.946 254 N CB 0.199 38.539 38.487 -0.244 0.000 1.212 254 N HN 0.317 nan 8.380 nan 0.000 0.509 255 F N 0.589 120.523 119.950 -0.027 0.000 2.618 255 F HA 0.502 5.029 4.527 0.000 0.000 0.332 255 F C 0.607 176.393 175.800 -0.023 0.000 1.061 255 F CA -1.104 56.816 58.000 -0.133 0.000 0.974 255 F CB 1.817 40.517 39.000 -0.500 0.000 1.310 255 F HN 0.142 nan 8.300 nan 0.000 0.491 256 N N -0.767 118.013 118.700 0.132 0.000 2.697 256 N HA 0.416 5.156 4.740 0.000 0.000 0.272 256 N C -1.397 174.074 175.510 -0.065 0.000 1.381 256 N CA -0.659 52.347 53.050 -0.073 0.000 0.797 256 N CB 1.535 39.778 38.487 -0.407 0.000 1.523 256 N HN 0.637 nan 8.380 nan 0.000 0.518 257 H N -2.445 116.689 119.070 0.106 0.000 4.716 257 H HA -0.101 4.455 4.556 0.000 0.000 0.254 257 H C -2.750 172.625 175.328 0.078 0.000 0.526 257 H CA -0.021 56.054 56.048 0.046 0.000 0.674 257 H CB -1.848 27.930 29.762 0.025 0.000 0.898 257 H HN 0.388 nan 8.280 nan 0.000 0.304 258 P HA 0.091 nan 4.420 nan 0.000 0.264 258 P C -0.326 177.075 177.300 0.168 0.000 1.229 258 P CA 0.634 63.827 63.100 0.155 0.000 0.780 258 P CB 0.408 32.196 31.700 0.146 0.000 0.808 259 T N 3.997 118.640 114.554 0.148 0.000 2.794 259 T HA 0.199 4.549 4.350 0.000 0.000 0.280 259 T C 1.250 176.066 174.700 0.193 0.000 0.987 259 T CA -0.649 61.494 62.100 0.073 0.000 0.993 259 T CB 1.457 70.312 68.868 -0.021 0.000 0.939 259 T HN 0.259 nan 8.240 nan 0.000 0.449 260 K N 1.743 122.198 120.400 0.092 0.000 2.076 260 K HA 0.084 4.404 4.320 0.000 0.000 0.204 260 K C 0.087 176.979 176.600 0.487 0.000 1.051 260 K CA 1.038 57.474 56.287 0.248 0.000 0.949 260 K CB 0.074 32.621 32.500 0.078 0.000 0.726 260 K HN 0.768 nan 8.250 nan 0.000 0.443 261 Y N -2.189 118.330 120.300 0.365 0.000 2.779 261 Y HA 0.503 5.053 4.550 0.000 0.000 0.340 261 Y C -1.784 174.303 175.900 0.311 0.000 1.252 261 Y CA -1.720 56.578 58.100 0.329 0.000 1.072 261 Y CB 0.885 39.478 38.460 0.221 0.000 1.343 261 Y HN -0.297 nan 8.280 nan 0.000 0.450 262 L N 2.028 123.641 121.223 0.651 0.000 2.365 262 L HA 0.976 5.316 4.340 0.000 0.000 0.273 262 L C -0.682 176.651 176.870 0.773 0.000 1.000 262 L CA -1.249 53.955 54.840 0.607 0.000 0.819 262 L CB 2.085 44.516 42.059 0.620 0.000 1.284 262 L HN 0.980 nan 8.230 nan 0.000 0.418 263 A N 2.715 125.985 122.820 0.750 0.000 2.422 263 A HA 0.836 5.156 4.320 0.000 0.000 0.302 263 A C -1.852 176.165 177.584 0.722 0.000 1.041 263 A CA -0.397 51.993 52.037 0.588 0.000 0.708 263 A CB 1.312 20.645 19.000 0.554 0.000 1.257 263 A HN 0.792 nan 8.150 nan 0.000 0.414 264 W N 2.164 123.629 121.300 0.276 0.000 3.137 264 W HA 0.735 5.395 4.660 -0.000 0.000 0.324 264 W C -1.039 175.533 176.519 0.088 0.000 1.253 264 W CA -0.479 56.973 57.345 0.179 0.000 1.183 264 W CB 0.991 30.472 29.460 0.035 0.000 1.424 264 W HN 0.918 nan 8.180 nan 0.000 0.566 265 N N 0.158 118.925 118.700 0.112 0.000 2.610 265 N HA 0.610 5.350 4.740 0.000 0.000 0.264 265 N C -2.151 173.333 175.510 -0.044 0.000 1.348 265 N CA -0.898 52.126 53.050 -0.045 0.000 0.819 265 N CB 2.293 40.502 38.487 -0.464 0.000 1.521 265 N HN 0.380 nan 8.380 nan 0.000 0.497 266 F N 1.020 121.145 119.950 0.292 0.000 2.445 266 F HA 0.402 4.929 4.527 0.000 0.000 0.348 266 F C 0.132 176.127 175.800 0.325 0.000 1.125 266 F CA -0.793 57.391 58.000 0.307 0.000 0.983 266 F CB 1.241 40.428 39.000 0.312 0.000 1.198 266 F HN 0.489 nan 8.300 nan 0.000 0.436 267 N N 2.254 121.223 118.700 0.449 0.000 2.265 267 N HA 0.215 4.955 4.740 0.000 0.000 0.300 267 N C -1.520 174.125 175.510 0.224 0.000 1.148 267 N CA -0.754 52.515 53.050 0.365 0.000 0.772 267 N CB 2.009 40.719 38.487 0.371 0.000 1.434 267 N HN 0.697 nan 8.380 nan 0.000 0.481 268 N N 1.512 120.300 118.700 0.147 0.000 2.415 268 N HA 0.162 4.902 4.740 0.000 0.000 0.246 268 N C -1.720 173.847 175.510 0.095 0.000 1.078 268 N CA -1.698 51.415 53.050 0.104 0.000 0.942 268 N CB 0.922 39.451 38.487 0.069 0.000 1.140 268 N HN 0.322 nan 8.380 nan 0.000 0.501 269 P HA -0.168 nan 4.420 nan 0.000 0.218 269 P C 0.962 178.319 177.300 0.094 0.000 1.146 269 P CA 1.301 64.464 63.100 0.105 0.000 0.820 269 P CB 0.236 31.994 31.700 0.098 0.000 0.778 270 T N -1.078 113.523 114.554 0.078 0.000 2.684 270 T HA -0.087 4.263 4.350 0.000 0.000 0.267 270 T C 0.818 175.580 174.700 0.104 0.000 1.036 270 T CA 1.252 63.396 62.100 0.073 0.000 1.148 270 T CB -0.618 68.287 68.868 0.062 0.000 0.863 270 T HN 0.142 nan 8.240 nan 0.000 0.436 271 N N 0.755 119.521 118.700 0.111 0.000 2.444 271 N HA 0.227 4.967 4.740 0.000 0.000 0.262 271 N C 0.151 175.753 175.510 0.153 0.000 0.974 271 N CA -0.455 52.689 53.050 0.156 0.000 0.933 271 N CB 1.264 39.818 38.487 0.112 0.000 1.137 271 N HN 0.083 nan 8.380 nan 0.000 0.498 272 Y N 3.290 123.652 120.300 0.102 0.000 1.876 272 Y HA -0.335 4.215 4.550 -0.000 0.000 0.218 272 Y C 1.786 177.706 175.900 0.033 0.000 1.157 272 Y CA 2.588 60.750 58.100 0.104 0.000 1.004 272 Y CB -0.645 37.920 38.460 0.176 0.000 0.825 272 Y HN 0.593 nan 8.280 nan 0.000 0.532 273 G N 0.056 108.686 108.800 -0.283 0.000 3.523 273 G HA2 0.071 4.031 3.960 0.000 0.000 0.270 273 G HA3 0.071 4.031 3.960 0.000 0.000 0.270 273 G C -0.086 174.382 174.900 -0.718 0.000 1.134 273 G CA -0.160 44.536 45.100 -0.673 0.000 0.825 273 G HN 0.450 nan 8.290 nan 0.000 0.534 274 Q N 0.531 120.102 119.800 -0.382 0.000 2.300 274 Q HA 0.141 4.481 4.340 0.000 0.000 0.262 274 Q C -0.267 175.653 176.000 -0.133 0.000 1.109 274 Q CA -0.067 55.597 55.803 -0.231 0.000 0.905 274 Q CB 0.220 28.905 28.738 -0.087 0.000 1.280 274 Q HN 0.654 nan 8.270 nan 0.000 0.426 275 Y N 1.741 122.055 120.300 0.023 0.000 2.467 275 Y HA 0.171 4.721 4.550 0.000 0.000 0.250 275 Y C 0.847 176.797 175.900 0.083 0.000 1.155 275 Y CA -0.475 57.668 58.100 0.072 0.000 1.249 275 Y CB 1.613 40.089 38.460 0.026 0.000 1.146 275 Y HN 0.431 nan 8.280 nan 0.000 0.524 276 T N 0.034 114.686 114.554 0.163 0.000 2.901 276 T HA 0.730 5.080 4.350 0.000 0.000 0.293 276 T C -0.836 173.896 174.700 0.052 0.000 1.084 276 T CA -0.646 61.515 62.100 0.102 0.000 1.008 276 T CB 1.192 70.093 68.868 0.054 0.000 1.170 276 T HN 0.104 nan 8.240 nan 0.000 0.509 277 A N 2.652 125.496 122.820 0.040 0.000 2.425 277 A HA 0.621 4.941 4.320 0.000 0.000 0.249 277 A C 0.018 177.597 177.584 -0.009 0.000 1.084 277 A CA -0.333 51.714 52.037 0.016 0.000 0.781 277 A CB -0.215 18.794 19.000 0.016 0.000 1.019 277 A HN 0.812 nan 8.150 nan 0.000 0.490 278 L N 1.298 122.507 121.223 -0.023 0.000 2.397 278 L HA 0.541 4.881 4.340 0.000 0.000 0.271 278 L C 0.623 177.473 176.870 -0.033 0.000 1.148 278 L CA 0.026 54.839 54.840 -0.045 0.000 0.825 278 L CB 0.962 42.984 42.059 -0.062 0.000 1.117 278 L HN 0.867 nan 8.230 nan 0.000 0.456 279 A N 2.202 125.000 122.820 -0.036 0.000 2.602 279 A HA 0.418 4.738 4.320 0.000 0.000 0.290 279 A C -0.732 176.835 177.584 -0.027 0.000 1.114 279 A CA -0.686 51.336 52.037 -0.025 0.000 0.683 279 A CB 1.267 20.259 19.000 -0.014 0.000 1.281 279 A HN 0.601 nan 8.150 nan 0.000 0.416 280 N N 0.581 119.269 118.700 -0.019 0.000 3.254 280 N HA 0.370 5.110 4.740 0.000 0.000 0.308 280 N C -0.992 174.510 175.510 -0.013 0.000 1.281 280 N CA 0.363 53.403 53.050 -0.018 0.000 1.212 280 N CB -0.807 37.672 38.487 -0.014 0.000 1.478 280 N HN 0.488 nan 8.380 nan 0.000 0.548 281 I N 0.679 121.240 120.570 -0.015 0.000 2.647 281 I HA 0.363 4.533 4.170 0.000 0.000 0.295 281 I C -2.197 173.913 176.117 -0.011 0.000 1.078 281 I CA -2.652 58.643 61.300 -0.009 0.000 1.048 281 I CB 2.546 40.544 38.000 -0.004 0.000 1.239 281 I HN 0.053 nan 8.210 nan 0.000 0.421 282 P HA -0.041 nan 4.420 nan 0.000 0.257 282 P C 0.694 177.991 177.300 -0.006 0.000 1.162 282 P CA 1.142 64.240 63.100 -0.003 0.000 0.762 282 P CB 0.229 31.932 31.700 0.005 0.000 0.753 283 G N 3.135 111.926 108.800 -0.014 0.000 2.189 283 G HA2 -0.307 3.653 3.960 0.000 0.000 0.267 283 G HA3 -0.307 3.653 3.960 0.000 0.000 0.267 283 G C 0.892 175.762 174.900 -0.050 0.000 0.975 283 G CA 0.334 45.420 45.100 -0.023 0.000 0.644 283 G HN 0.718 nan 8.290 nan 0.000 0.537 284 A N -1.225 121.565 122.820 -0.050 0.000 2.252 284 A HA 0.625 4.945 4.320 0.000 0.000 0.213 284 A C 1.331 178.862 177.584 -0.088 0.000 1.188 284 A CA 1.837 53.836 52.037 -0.064 0.000 0.863 284 A CB -0.120 18.856 19.000 -0.040 0.000 0.893 284 A HN 2.173 nan 8.150 nan 0.000 0.495 285 C N -3.243 116.002 119.300 -0.091 0.000 3.312 285 C HA 0.686 5.146 4.460 0.000 0.000 0.332 285 C C 0.185 175.108 174.990 -0.111 0.000 1.340 285 C CA -0.385 58.565 59.018 -0.112 0.000 1.265 285 C CB 0.626 28.318 27.740 -0.079 0.000 1.563 285 C HN 0.362 nan 8.230 nan 0.000 0.471 286 S N 0.672 116.292 115.700 -0.133 0.000 2.555 286 S HA 0.410 4.880 4.470 0.000 0.000 0.293 286 S C 1.405 175.974 174.600 -0.052 0.000 1.248 286 S CA 1.674 59.815 58.200 -0.100 0.000 1.096 286 S CB -0.876 62.268 63.200 -0.093 0.000 0.881 286 S HN 2.942 nan 8.310 nan 0.000 0.498 287 G N 3.582 112.361 108.800 -0.035 0.000 2.249 287 G HA2 -0.140 3.820 3.960 0.000 0.000 0.273 287 G HA3 -0.140 3.820 3.960 0.000 0.000 0.273 287 G C 0.361 175.249 174.900 -0.021 0.000 1.036 287 G CA 0.157 45.245 45.100 -0.020 0.000 0.824 287 G HN 1.470 nan 8.290 nan 0.000 0.504 288 A N -0.739 122.065 122.820 -0.027 0.000 2.547 288 A HA 0.629 4.949 4.320 0.000 0.000 0.233 288 A C 2.145 179.722 177.584 -0.013 0.000 1.067 288 A CA 1.579 53.602 52.037 -0.022 0.000 0.763 288 A CB -0.135 18.849 19.000 -0.026 0.000 1.007 288 A HN 2.405 nan 8.150 nan 0.000 0.506 289 G N 0.299 109.092 108.800 -0.011 0.000 2.180 289 G HA2 -0.183 3.777 3.960 0.000 0.000 0.263 289 G HA3 -0.183 3.777 3.960 0.000 0.000 0.263 289 G C 0.456 175.353 174.900 -0.005 0.000 0.989 289 G CA 1.112 46.209 45.100 -0.006 0.000 0.692 289 G HN 1.256 nan 8.290 nan 0.000 0.526 290 T N -1.802 112.748 114.554 -0.007 0.000 2.888 290 T HA 0.701 5.051 4.350 0.000 0.000 0.288 290 T C 1.545 176.242 174.700 -0.005 0.000 1.063 290 T CA 0.479 62.576 62.100 -0.005 0.000 1.010 290 T CB 1.437 70.302 68.868 -0.005 0.000 1.214 290 T HN 0.887 nan 8.240 nan 0.000 0.533 291 A N 0.325 123.143 122.820 -0.004 0.000 2.066 291 A HA 0.318 4.638 4.320 0.000 0.000 0.218 291 A C 2.037 179.618 177.584 -0.004 0.000 1.157 291 A CA 1.561 53.596 52.037 -0.004 0.000 0.670 291 A CB -0.684 18.314 19.000 -0.002 0.000 0.804 291 A HN 0.803 nan 8.150 nan 0.000 0.453 292 A N -0.561 122.256 122.820 -0.005 0.000 2.218 292 A HA 0.605 4.925 4.320 0.000 0.000 0.209 292 A C 1.308 178.886 177.584 -0.009 0.000 1.168 292 A CA 0.575 52.609 52.037 -0.005 0.000 0.804 292 A CB -0.809 18.189 19.000 -0.003 0.000 0.834 292 A HN 1.002 nan 8.150 nan 0.000 0.482 293 A N 0.258 123.071 122.820 -0.012 0.000 2.587 293 A HA 0.430 4.750 4.320 0.000 0.000 0.235 293 A C 0.774 178.347 177.584 -0.019 0.000 1.044 293 A CA 1.080 53.107 52.037 -0.018 0.000 0.754 293 A CB -0.118 18.872 19.000 -0.016 0.000 0.968 293 A HN 0.409 nan 8.150 nan 0.000 0.509 294 T N 0.383 114.921 114.554 -0.028 0.000 2.598 294 T HA 0.614 4.964 4.350 0.000 0.000 0.254 294 T C 0.365 175.044 174.700 -0.035 0.000 0.889 294 T CA 0.173 62.256 62.100 -0.028 0.000 1.091 294 T CB 1.310 70.160 68.868 -0.029 0.000 1.437 294 T HN 0.816 nan 8.240 nan 0.000 0.542 295 V N -0.185 119.707 119.914 -0.037 0.000 4.200 295 V HA 0.079 4.199 4.120 0.000 0.000 0.332 295 V C 1.369 177.440 176.094 -0.038 0.000 1.744 295 V CA 0.205 62.482 62.300 -0.038 0.000 1.469 295 V CB 0.512 32.321 31.823 -0.025 0.000 1.024 295 V HN 0.938 nan 8.190 nan 0.000 0.397 296 T N -0.014 114.520 114.554 -0.035 0.000 3.044 296 T HA 0.104 4.454 4.350 0.000 0.000 0.255 296 T C 0.778 175.453 174.700 -0.041 0.000 1.073 296 T CA 1.101 63.186 62.100 -0.025 0.000 1.125 296 T CB 0.303 69.165 68.868 -0.010 0.000 0.908 296 T HN 0.405 nan 8.240 nan 0.000 0.480 297 T N 3.928 118.438 114.554 -0.074 0.000 2.829 297 T HA 0.463 4.813 4.350 0.000 0.000 0.280 297 T C -2.691 171.851 174.700 -0.263 0.000 0.999 297 T CA -1.461 60.555 62.100 -0.141 0.000 0.983 297 T CB 2.475 71.286 68.868 -0.095 0.000 0.968 297 T HN -0.013 nan 8.240 nan 0.000 0.446 298 P HA 0.253 nan 4.420 nan 0.000 0.278 298 P C -0.784 176.141 177.300 -0.625 0.000 1.258 298 P CA -0.443 62.368 63.100 -0.481 0.000 0.811 298 P CB 0.847 32.277 31.700 -0.450 0.000 1.063 299 D N 0.502 120.683 120.400 -0.366 0.000 2.558 299 D HA 0.044 4.684 4.640 0.000 0.000 0.221 299 D C 0.995 177.173 176.300 -0.203 0.000 1.143 299 D CA -0.522 53.340 54.000 -0.230 0.000 1.010 299 D CB -0.861 39.867 40.800 -0.119 0.000 1.068 299 D HN 0.184 nan 8.370 nan 0.000 0.511 300 Y N 1.659 121.922 120.300 -0.061 0.000 2.024 300 Y HA -0.365 4.185 4.550 -0.000 0.000 0.257 300 Y C 2.647 178.508 175.900 -0.065 0.000 1.233 300 Y CA 1.684 59.744 58.100 -0.066 0.000 1.087 300 Y CB -0.821 37.656 38.460 0.028 0.000 0.905 300 Y HN 0.452 nan 8.280 nan 0.000 0.503 301 G N -0.630 108.296 108.800 0.210 0.000 2.499 301 G HA2 -0.244 3.716 3.960 0.000 0.000 0.221 301 G HA3 -0.244 3.716 3.960 0.000 0.000 0.221 301 G C 0.856 175.851 174.900 0.159 0.000 1.109 301 G CA 1.315 46.546 45.100 0.217 0.000 0.749 301 G HN 0.386 nan 8.290 nan 0.000 0.568 302 N N -0.260 118.440 118.700 -0.000 0.000 2.599 302 N HA 0.108 4.848 4.740 0.000 0.000 0.309 302 N C 1.055 176.449 175.510 -0.193 0.000 1.743 302 N CA -0.046 52.985 53.050 -0.032 0.000 0.918 302 N CB 0.742 39.232 38.487 0.005 0.000 1.339 302 N HN -0.028 nan 8.380 nan 0.000 0.493 303 T N -0.691 113.553 114.554 -0.517 0.000 2.759 303 T HA -0.080 4.270 4.350 0.000 0.000 0.269 303 T C 1.258 175.771 174.700 -0.313 0.000 1.042 303 T CA 1.159 62.904 62.100 -0.591 0.000 1.140 303 T CB -0.057 68.101 68.868 -1.182 0.000 0.864 303 T HN 0.369 nan 8.240 nan 0.000 0.455 304 G N 0.518 109.222 108.800 -0.161 0.000 2.572 304 G HA2 0.504 4.464 3.960 0.000 0.000 0.261 304 G HA3 0.504 4.464 3.960 0.000 0.000 0.261 304 G C -0.626 174.193 174.900 -0.135 0.000 1.197 304 G CA -0.325 44.734 45.100 -0.068 0.000 0.870 304 G HN 0.303 nan 8.290 nan 0.000 0.548 305 T N -1.100 113.323 114.554 -0.218 0.000 2.821 305 T HA 0.306 4.656 4.350 0.000 0.000 0.306 305 T C -0.465 174.011 174.700 -0.374 0.000 1.313 305 T CA -0.391 61.581 62.100 -0.215 0.000 1.012 305 T CB 1.500 70.321 68.868 -0.078 0.000 1.298 305 T HN 0.428 nan 8.240 nan 0.000 0.502 306 Y N -0.134 120.171 120.300 0.007 0.000 2.442 306 Y HA 0.313 4.863 4.550 -0.000 0.000 0.250 306 Y C 1.430 177.326 175.900 -0.007 0.000 1.113 306 Y CA -0.621 57.474 58.100 -0.009 0.000 1.273 306 Y CB 0.557 39.011 38.460 -0.011 0.000 1.138 306 Y HN 0.445 nan 8.280 nan 0.000 0.522 307 N N 2.222 120.986 118.700 0.107 0.000 2.406 307 N HA -0.097 4.643 4.740 0.000 0.000 0.274 307 N C 1.159 176.702 175.510 0.056 0.000 1.249 307 N CA 0.369 53.464 53.050 0.073 0.000 0.951 307 N CB 0.593 39.111 38.487 0.052 0.000 1.241 307 N HN 0.214 nan 8.380 nan 0.000 0.485 308 E N 2.848 123.086 120.200 0.064 0.000 2.267 308 E HA -0.253 4.097 4.350 0.000 0.000 0.197 308 E C 1.284 177.926 176.600 0.070 0.000 0.998 308 E CA 1.307 57.749 56.400 0.070 0.000 0.830 308 E CB 0.035 29.781 29.700 0.077 0.000 0.751 308 E HN 0.680 nan 8.360 nan 0.000 0.491 309 Q N -0.315 119.518 119.800 0.055 0.000 2.291 309 Q HA -0.004 4.336 4.340 0.000 0.000 0.206 309 Q C 1.312 177.339 176.000 0.045 0.000 0.976 309 Q CA 1.092 56.924 55.803 0.047 0.000 0.875 309 Q CB -0.032 28.727 28.738 0.036 0.000 0.927 309 Q HN 0.438 nan 8.270 nan 0.000 0.450 310 L N -0.326 120.924 121.223 0.044 0.000 2.628 310 L HA 0.421 4.761 4.340 0.000 0.000 0.229 310 L C 0.144 177.049 176.870 0.058 0.000 1.137 310 L CA -0.286 54.578 54.840 0.040 0.000 0.909 310 L CB 0.155 42.228 42.059 0.024 0.000 1.137 310 L HN 0.057 nan 8.230 nan 0.000 0.470 311 A N 0.411 123.280 122.820 0.082 0.000 2.324 311 A HA 0.599 4.919 4.320 0.000 0.000 0.330 311 A C 0.329 177.976 177.584 0.105 0.000 1.165 311 A CA -0.539 51.572 52.037 0.124 0.000 0.813 311 A CB 1.204 20.314 19.000 0.183 0.000 1.197 311 A HN -0.003 nan 8.150 nan 0.000 0.484 312 V N 1.174 121.122 119.914 0.057 0.000 3.923 312 V HA 0.599 4.719 4.120 0.000 0.000 0.264 312 V C 0.754 176.833 176.094 -0.026 0.000 0.897 312 V CA -0.159 62.140 62.300 -0.002 0.000 0.882 312 V CB -0.713 31.051 31.823 -0.098 0.000 1.206 312 V HN 2.059 nan 8.190 nan 0.000 0.396 313 L N 0.164 121.324 121.223 -0.104 0.000 3.040 313 L HA -0.147 4.193 4.340 0.000 0.000 0.594 313 L C 0.373 177.210 176.870 -0.056 0.000 1.002 313 L CA 1.396 56.098 54.840 -0.230 0.000 1.305 313 L CB -1.371 40.506 42.059 -0.304 0.000 1.539 313 L HN 1.110 nan 8.230 nan 0.000 0.746 314 D N 1.026 121.393 120.400 -0.055 0.000 2.201 314 D HA 0.180 4.820 4.640 0.000 0.000 0.209 314 D C 0.782 177.118 176.300 0.061 0.000 0.961 314 D CA 1.318 55.332 54.000 0.024 0.000 0.861 314 D CB 0.432 41.243 40.800 0.018 0.000 0.997 314 D HN 0.817 nan 8.370 nan 0.000 0.486 315 S N -1.606 114.109 115.700 0.025 0.000 2.671 315 S HA 0.861 5.331 4.470 0.000 0.000 0.277 315 S C -1.144 173.499 174.600 0.072 0.000 1.165 315 S CA -0.255 58.011 58.200 0.110 0.000 0.822 315 S CB 1.900 65.147 63.200 0.078 0.000 1.150 315 S HN 0.437 nan 8.310 nan 0.000 0.479 316 A N 0.572 123.509 122.820 0.196 0.000 2.583 316 A HA 0.825 5.145 4.320 0.000 0.000 0.292 316 A C -1.524 176.192 177.584 0.221 0.000 1.045 316 A CA -0.743 51.330 52.037 0.060 0.000 0.672 316 A CB 1.179 20.080 19.000 -0.165 0.000 1.283 316 A HN 1.480 nan 8.150 nan 0.000 0.419 317 K N 0.598 120.982 120.400 -0.027 0.000 2.575 317 K HA 0.814 5.134 4.320 0.000 0.000 0.279 317 K C -1.750 174.572 176.600 -0.463 0.000 0.969 317 K CA -0.776 55.376 56.287 -0.224 0.000 0.868 317 K CB 1.464 33.813 32.500 -0.251 0.000 1.457 317 K HN 0.558 nan 8.250 nan 0.000 0.426 318 I N 0.984 121.038 120.570 -0.861 0.000 2.562 318 I HA 0.316 4.486 4.170 0.000 0.000 0.301 318 I C -0.854 175.009 176.117 -0.423 0.000 1.003 318 I CA -0.892 60.114 61.300 -0.490 0.000 1.127 318 I CB 2.233 40.057 38.000 -0.294 0.000 1.304 318 I HN 0.635 nan 8.210 nan 0.000 0.446 319 Q N 5.302 124.968 119.800 -0.224 0.000 2.304 319 Q HA 0.583 4.923 4.340 0.000 0.000 0.270 319 Q C -1.822 174.112 176.000 -0.109 0.000 1.035 319 Q CA -0.614 55.086 55.803 -0.171 0.000 0.781 319 Q CB 2.164 30.811 28.738 -0.151 0.000 1.261 319 Q HN 0.542 nan 8.270 nan 0.000 0.444 320 L N 3.957 125.120 121.223 -0.100 0.000 2.296 320 L HA 0.454 4.794 4.340 0.000 0.000 0.286 320 L C -0.223 176.596 176.870 -0.084 0.000 1.023 320 L CA -0.914 53.866 54.840 -0.099 0.000 0.812 320 L CB 1.334 43.331 42.059 -0.103 0.000 1.223 320 L HN 0.807 nan 8.230 nan 0.000 0.421 321 N N 3.270 121.921 118.700 -0.082 0.000 2.699 321 N HA -0.220 4.520 4.740 0.000 0.000 0.256 321 N C 1.037 176.511 175.510 -0.059 0.000 0.993 321 N CA 1.177 54.187 53.050 -0.067 0.000 0.759 321 N CB -0.793 37.657 38.487 -0.062 0.000 0.906 321 N HN 1.133 nan 8.380 nan 0.000 0.541 322 G N -1.070 107.692 108.800 -0.064 0.000 2.168 322 G HA2 -0.341 3.619 3.960 0.000 0.000 0.263 322 G HA3 -0.341 3.619 3.960 0.000 0.000 0.263 322 G C -0.108 174.755 174.900 -0.061 0.000 0.977 322 G CA 0.867 45.930 45.100 -0.060 0.000 0.659 322 G HN 0.607 nan 8.290 nan 0.000 0.533 323 Q N -0.053 119.707 119.800 -0.067 0.000 2.377 323 Q HA 0.486 4.826 4.340 0.000 0.000 0.271 323 Q C -1.333 174.614 176.000 -0.089 0.000 1.077 323 Q CA -1.113 54.652 55.803 -0.064 0.000 0.820 323 Q CB 1.469 30.180 28.738 -0.045 0.000 1.347 323 Q HN 0.165 nan 8.270 nan 0.000 0.444 324 D N 1.575 121.920 120.400 -0.093 0.000 2.382 324 D HA -0.014 4.626 4.640 0.000 0.000 0.259 324 D C 0.799 177.025 176.300 -0.125 0.000 1.224 324 D CA 0.197 54.110 54.000 -0.145 0.000 0.894 324 D CB 0.827 41.561 40.800 -0.111 0.000 1.127 324 D HN 0.347 nan 8.370 nan 0.000 0.487 325 R N 3.010 123.385 120.500 -0.209 0.000 2.189 325 R HA 0.043 4.383 4.340 0.000 0.000 0.218 325 R C -0.342 176.010 176.300 0.087 0.000 1.074 325 R CA 0.900 56.968 56.100 -0.053 0.000 0.991 325 R CB -0.277 30.009 30.300 -0.024 0.000 0.883 325 R HN 0.539 nan 8.270 nan 0.000 0.457 326 F N -5.014 114.946 119.950 0.016 0.000 2.769 326 F HA 0.633 5.160 4.527 -0.000 0.000 0.313 326 F C -1.099 174.700 175.800 -0.003 0.000 1.146 326 F CA -1.476 56.536 58.000 0.020 0.000 0.934 326 F CB 0.282 39.308 39.000 0.044 0.000 1.283 326 F HN -0.101 nan 8.300 nan 0.000 0.443 327 A N 1.209 124.197 122.820 0.281 0.000 2.425 327 A HA 0.522 4.842 4.320 0.000 0.000 0.242 327 A C 0.216 177.952 177.584 0.254 0.000 1.077 327 A CA 0.075 52.207 52.037 0.159 0.000 0.781 327 A CB -0.168 18.882 19.000 0.083 0.000 1.020 327 A HN 0.814 nan 8.150 nan 0.000 0.494 328 T N 3.538 118.173 114.554 0.136 0.000 2.928 328 T HA 0.324 4.674 4.350 0.000 0.000 0.305 328 T C 0.174 174.948 174.700 0.123 0.000 1.035 328 T CA 0.338 62.539 62.100 0.169 0.000 1.145 328 T CB -0.087 68.831 68.868 0.084 0.000 0.963 328 T HN 0.595 nan 8.240 nan 0.000 0.545 329 R N 2.265 122.883 120.500 0.196 0.000 2.744 329 R HA 0.404 4.744 4.340 0.000 0.000 0.279 329 R C -0.345 176.101 176.300 0.244 0.000 0.977 329 R CA -1.170 54.925 56.100 -0.008 0.000 0.906 329 R CB 1.039 30.980 30.300 -0.597 0.000 1.197 329 R HN 0.443 nan 8.270 nan 0.000 0.463 330 K N 0.503 121.004 120.400 0.169 0.000 2.344 330 K HA 0.038 4.358 4.320 0.000 0.000 0.260 330 K C 1.529 178.379 176.600 0.417 0.000 0.988 330 K CA 0.388 56.816 56.287 0.234 0.000 0.909 330 K CB 0.262 32.856 32.500 0.155 0.000 0.968 330 K HN 0.890 nan 8.250 nan 0.000 0.505 331 G N 0.548 109.573 108.800 0.375 0.000 2.470 331 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 331 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 331 G C 1.443 176.690 174.900 0.578 0.000 1.121 331 G CA 1.026 46.420 45.100 0.490 0.000 0.766 331 G HN 0.608 nan 8.290 nan 0.000 0.553 332 S N -0.325 115.592 115.700 0.361 0.000 2.423 332 S HA -0.144 4.326 4.470 0.000 0.000 0.231 332 S C 2.075 176.780 174.600 0.176 0.000 1.014 332 S CA 1.088 59.432 58.200 0.240 0.000 0.965 332 S CB -0.557 62.732 63.200 0.149 0.000 0.785 332 S HN 0.515 nan 8.310 nan 0.000 0.495 333 Y N 2.238 122.567 120.300 0.048 0.000 2.181 333 Y HA -0.032 4.518 4.550 -0.000 0.000 0.288 333 Y C 1.456 177.247 175.900 -0.181 0.000 1.146 333 Y CA 1.206 59.213 58.100 -0.155 0.000 1.164 333 Y CB -0.590 37.649 38.460 -0.368 0.000 0.982 333 Y HN 0.255 nan 8.280 nan 0.000 0.515 334 F N 0.019 119.961 119.950 -0.013 0.000 2.710 334 F HA 0.014 4.541 4.527 -0.000 0.000 0.298 334 F C 2.347 178.060 175.800 -0.144 0.000 1.137 334 F CA 0.992 58.928 58.000 -0.107 0.000 1.444 334 F CB -0.465 38.656 39.000 0.201 0.000 1.111 334 F HN 0.235 nan 8.300 nan 0.000 0.580 335 N N 0.401 119.153 118.700 0.087 0.000 2.402 335 N HA -0.049 4.691 4.740 0.000 0.000 0.174 335 N C 1.449 176.879 175.510 -0.134 0.000 1.027 335 N CA 0.743 53.725 53.050 -0.114 0.000 0.891 335 N CB 0.328 38.736 38.487 -0.130 0.000 1.016 335 N HN 0.281 nan 8.380 nan 0.000 0.439 336 K N -0.135 120.198 120.400 -0.112 0.000 2.266 336 K HA 0.150 4.470 4.320 0.000 0.000 0.209 336 K C 2.053 178.574 176.600 -0.132 0.000 1.065 336 K CA 0.266 56.491 56.287 -0.103 0.000 0.946 336 K CB 0.175 32.634 32.500 -0.067 0.000 1.069 336 K HN -0.122 nan 8.250 nan 0.000 0.472 337 V N 2.136 121.915 119.914 -0.224 0.000 2.270 337 V HA -0.214 3.906 4.120 0.000 0.000 0.245 337 V C 2.328 178.253 176.094 -0.281 0.000 1.043 337 V CA 1.583 63.742 62.300 -0.235 0.000 1.014 337 V CB -0.477 31.188 31.823 -0.262 0.000 0.645 337 V HN 0.292 nan 8.190 nan 0.000 0.447 338 Q N -0.450 119.021 119.800 -0.548 0.000 2.112 338 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 338 Q C 0.327 176.172 176.000 -0.258 0.000 0.987 338 Q CA 2.328 57.882 55.803 -0.414 0.000 0.858 338 Q CB -1.677 26.819 28.738 -0.404 0.000 0.905 338 Q HN 0.523 nan 8.270 nan 0.000 0.420 339 P HA -0.103 nan 4.420 nan 0.000 0.225 339 P C 0.964 178.175 177.300 -0.149 0.000 1.156 339 P CA 0.776 63.735 63.100 -0.236 0.000 0.787 339 P CB -0.223 31.323 31.700 -0.257 0.000 0.802 340 Y N 0.998 121.179 120.300 -0.200 0.000 2.220 340 Y HA -0.146 4.404 4.550 0.000 0.000 0.291 340 Y C 2.124 177.949 175.900 -0.126 0.000 1.129 340 Y CA 1.550 59.561 58.100 -0.148 0.000 1.161 340 Y CB -0.571 37.813 38.460 -0.128 0.000 0.997 340 Y HN -0.094 nan 8.280 nan 0.000 0.522 341 Q N 0.284 120.090 119.800 0.010 0.000 2.291 341 Q HA -0.013 4.327 4.340 0.000 0.000 0.205 341 Q C 0.386 176.309 176.000 -0.129 0.000 0.970 341 Q CA 0.990 56.765 55.803 -0.047 0.000 0.876 341 Q CB -0.067 28.678 28.738 0.012 0.000 0.935 341 Q HN 0.439 nan 8.270 nan 0.000 0.455 342 S N -0.505 115.104 115.700 -0.151 0.000 2.627 342 S HA 0.457 4.927 4.470 0.000 0.000 0.283 342 S C 0.285 174.788 174.600 -0.161 0.000 1.127 342 S CA -0.842 57.281 58.200 -0.128 0.000 0.863 342 S CB 1.461 64.602 63.200 -0.097 0.000 1.121 342 S HN 0.471 nan 8.310 nan 0.000 0.479 343 I N -1.902 118.600 120.570 -0.113 0.000 5.071 343 I HA -0.166 4.004 4.170 0.000 0.000 0.126 343 I C 0.374 176.377 176.117 -0.190 0.000 1.290 343 I CA 0.446 61.669 61.300 -0.128 0.000 2.644 343 I CB -2.149 35.737 38.000 -0.191 0.000 2.208 343 I HN 0.893 nan 8.210 nan 0.000 0.322 344 G N 2.823 111.506 108.800 -0.195 0.000 2.687 344 G HA2 0.450 4.410 3.960 0.000 0.000 0.288 344 G HA3 0.450 4.410 3.960 0.000 0.000 0.288 344 G C 0.576 175.375 174.900 -0.169 0.000 0.713 344 G CA 0.302 45.265 45.100 -0.229 0.000 2.023 344 G HN 1.057 nan 8.290 nan 0.000 0.529 345 G N -0.724 107.982 108.800 -0.157 0.000 3.340 345 G HA2 0.600 4.560 3.960 0.000 0.000 0.176 345 G HA3 0.600 4.560 3.960 0.000 0.000 0.176 345 G C -0.998 173.840 174.900 -0.103 0.000 1.103 345 G CA -0.079 44.947 45.100 -0.122 0.000 0.779 345 G HN 0.909 nan 8.290 nan 0.000 0.673 346 V N 0.391 120.250 119.914 -0.091 0.000 2.711 346 V HA 0.651 4.771 4.120 0.000 0.000 0.304 346 V C -0.985 175.119 176.094 0.017 0.000 1.097 346 V CA -0.388 61.883 62.300 -0.049 0.000 0.906 346 V CB 1.902 33.668 31.823 -0.095 0.000 1.015 346 V HN 0.733 nan 8.190 nan 0.000 0.427 347 T N 9.010 123.561 114.554 -0.005 0.000 2.794 347 T HA 0.534 4.884 4.350 0.000 0.000 0.280 347 T C -2.733 171.972 174.700 0.009 0.000 0.987 347 T CA -1.113 60.947 62.100 -0.066 0.000 0.993 347 T CB 1.710 70.439 68.868 -0.232 0.000 0.939 347 T HN 0.526 nan 8.240 nan 0.000 0.449 348 P HA 0.265 nan 4.420 nan 0.000 0.269 348 P C -0.599 176.560 177.300 -0.235 0.000 1.215 348 P CA -0.392 62.495 63.100 -0.355 0.000 0.780 348 P CB 0.342 31.844 31.700 -0.331 0.000 0.898 349 A N 2.145 124.848 122.820 -0.195 0.000 2.483 349 A HA 0.446 4.766 4.320 0.000 0.000 0.238 349 A C 1.490 178.966 177.584 -0.179 0.000 1.070 349 A CA 0.818 52.761 52.037 -0.156 0.000 0.770 349 A CB -1.209 17.761 19.000 -0.050 0.000 1.008 349 A HN 0.850 nan 8.150 nan 0.000 0.497 350 G N -0.026 108.587 108.800 -0.313 0.000 2.232 350 G HA2 -0.126 3.834 3.960 0.000 0.000 0.226 350 G HA3 -0.126 3.834 3.960 0.000 0.000 0.226 350 G C 0.094 174.660 174.900 -0.557 0.000 0.996 350 G CA 0.096 45.076 45.100 -0.199 0.000 0.626 350 G HN 1.491 nan 8.290 nan 0.000 0.509 351 V N 1.325 120.755 119.914 -0.805 0.000 2.459 351 V HA 0.761 4.881 4.120 0.000 0.000 0.295 351 V C -0.366 175.099 176.094 -1.047 0.000 1.029 351 V CA -0.842 60.983 62.300 -0.792 0.000 0.874 351 V CB 1.240 32.724 31.823 -0.565 0.000 0.985 351 V HN 0.277 nan 8.190 nan 0.000 0.438 352 Y N 4.110 124.005 120.300 -0.674 0.000 2.524 352 Y HA 0.743 5.293 4.550 -0.000 0.000 0.344 352 Y C -0.232 175.139 175.900 -0.882 0.000 1.012 352 Y CA -1.043 56.530 58.100 -0.879 0.000 1.068 352 Y CB 1.910 39.482 38.460 -1.481 0.000 1.249 352 Y HN 0.386 nan 8.280 nan 0.000 0.468 353 L N 2.690 123.693 121.223 -0.367 0.000 2.422 353 L HA 0.527 4.867 4.340 0.000 0.000 0.264 353 L C -2.282 174.730 176.870 0.236 0.000 0.984 353 L CA -0.837 53.928 54.840 -0.125 0.000 0.819 353 L CB 2.431 44.344 42.059 -0.243 0.000 1.330 353 L HN 0.853 nan 8.230 nan 0.000 0.410 354 Y N 3.100 123.574 120.300 0.290 0.000 2.317 354 Y HA 0.394 4.944 4.550 0.000 0.000 0.325 354 Y C -0.662 175.276 175.900 0.063 0.000 1.066 354 Y CA -0.322 57.949 58.100 0.285 0.000 1.203 354 Y CB 1.735 40.490 38.460 0.492 0.000 1.127 354 Y HN 0.628 nan 8.280 nan 0.000 0.451 355 S N 4.726 120.052 115.700 -0.624 0.000 2.541 355 S HA 0.428 4.898 4.470 0.000 0.000 0.283 355 S C 0.087 174.373 174.600 -0.523 0.000 1.196 355 S CA -0.355 57.636 58.200 -0.348 0.000 1.062 355 S CB 0.392 63.500 63.200 -0.153 0.000 1.009 355 S HN 0.658 nan 8.310 nan 0.000 0.502 356 F N 2.289 122.306 119.950 0.111 0.000 2.721 356 F HA 0.428 4.955 4.527 0.000 0.000 0.301 356 F C 1.165 177.048 175.800 0.138 0.000 1.096 356 F CA -0.089 58.006 58.000 0.158 0.000 1.308 356 F CB 0.285 39.446 39.000 0.269 0.000 1.086 356 F HN 0.585 nan 8.300 nan 0.000 0.587 357 A N 0.237 123.220 122.820 0.272 0.000 2.320 357 A HA 0.552 4.872 4.320 0.000 0.000 0.334 357 A C 0.844 178.503 177.584 0.125 0.000 1.147 357 A CA -0.493 51.677 52.037 0.222 0.000 0.820 357 A CB 0.871 20.034 19.000 0.271 0.000 1.218 357 A HN 0.265 nan 8.150 nan 0.000 0.482 358 L N -0.232 121.056 121.223 0.109 0.000 2.109 358 L HA 0.072 4.412 4.340 0.000 0.000 0.207 358 L C 1.357 178.259 176.870 0.054 0.000 1.086 358 L CA 1.313 56.191 54.840 0.064 0.000 0.760 358 L CB -0.004 42.092 42.059 0.061 0.000 0.910 358 L HN 0.734 nan 8.230 nan 0.000 0.437 359 K N 0.089 120.542 120.400 0.089 0.000 2.753 359 K HA 0.196 4.516 4.320 0.000 0.000 0.185 359 K C -1.882 174.803 176.600 0.142 0.000 1.071 359 K CA -1.347 54.992 56.287 0.086 0.000 0.999 359 K CB 1.171 33.714 32.500 0.072 0.000 1.244 359 K HN -0.212 nan 8.250 nan 0.000 0.594 360 P HA -0.189 nan 4.420 nan 0.000 0.219 360 P C 0.797 178.221 177.300 0.206 0.000 1.146 360 P CA 1.143 64.410 63.100 0.280 0.000 0.808 360 P CB 0.360 32.220 31.700 0.266 0.000 0.779 361 A N -0.112 122.804 122.820 0.159 0.000 2.132 361 A HA 0.305 4.625 4.320 0.000 0.000 0.213 361 A C 1.535 179.140 177.584 0.034 0.000 1.154 361 A CA 0.493 52.542 52.037 0.019 0.000 0.753 361 A CB -1.027 18.072 19.000 0.165 0.000 0.826 361 A HN 0.310 nan 8.150 nan 0.000 0.469 362 G N -1.103 107.748 108.800 0.084 0.000 2.467 362 G HA2 0.381 4.341 3.960 0.000 0.000 0.257 362 G HA3 0.381 4.341 3.960 0.000 0.000 0.257 362 G C 0.651 175.626 174.900 0.125 0.000 1.227 362 G CA -0.557 44.596 45.100 0.089 0.000 0.835 362 G HN 0.131 nan 8.290 nan 0.000 0.556 363 R N 0.024 120.598 120.500 0.122 0.000 2.090 363 R HA 0.021 4.361 4.340 0.000 0.000 0.228 363 R C 1.357 177.786 176.300 0.216 0.000 1.110 363 R CA 0.344 56.548 56.100 0.173 0.000 0.973 363 R CB -0.409 29.977 30.300 0.143 0.000 0.869 363 R HN 0.527 nan 8.270 nan 0.000 0.440 364 Q N 2.812 122.696 119.800 0.140 0.000 2.255 364 Q HA 0.066 4.406 4.340 0.000 0.000 0.280 364 Q C -2.080 173.990 176.000 0.116 0.000 1.068 364 Q CA -1.572 54.286 55.803 0.092 0.000 0.911 364 Q CB 0.815 29.591 28.738 0.062 0.000 1.157 364 Q HN 0.085 nan 8.270 nan 0.000 0.380 365 P HA -0.003 nan 4.420 nan 0.000 0.268 365 P C -0.752 176.590 177.300 0.070 0.000 1.204 365 P CA 0.163 63.272 63.100 0.015 0.000 0.768 365 P CB 0.533 31.991 31.700 -0.404 0.000 0.842 366 S N 1.213 117.001 115.700 0.148 0.000 2.569 366 S HA 0.565 5.035 4.470 0.000 0.000 0.215 366 S C 0.131 174.818 174.600 0.145 0.000 1.096 366 S CA -0.164 58.107 58.200 0.118 0.000 1.183 366 S CB -0.574 62.693 63.200 0.111 0.000 1.324 366 S HN 0.890 nan 8.310 nan 0.000 0.421 367 G N 0.567 109.459 108.800 0.154 0.000 3.363 367 G HA2 0.271 4.231 3.960 0.000 0.000 0.685 367 G HA3 0.271 4.231 3.960 0.000 0.000 0.685 367 G C -0.699 174.351 174.900 0.250 0.000 1.199 367 G CA -0.267 44.941 45.100 0.181 0.000 0.946 367 G HN 0.784 nan 8.290 nan 0.000 0.558 368 T N 0.388 115.069 114.554 0.213 0.000 2.864 368 T HA 0.701 5.051 4.350 0.000 0.000 0.299 368 T C -0.764 173.978 174.700 0.070 0.000 1.166 368 T CA 0.219 62.445 62.100 0.211 0.000 1.007 368 T CB 1.863 70.859 68.868 0.214 0.000 1.219 368 T HN 1.843 nan 8.240 nan 0.000 0.506 369 C N 3.318 122.559 119.300 -0.097 0.000 2.340 369 C HA 0.626 5.086 4.460 0.000 0.000 0.323 369 C C 0.108 175.033 174.990 -0.108 0.000 1.260 369 C CA -0.744 58.091 59.018 -0.304 0.000 1.464 369 C CB -0.603 26.541 27.740 -0.994 0.000 2.156 369 C HN 1.003 nan 8.230 nan 0.000 0.476 370 N N 4.197 122.837 118.700 -0.100 0.000 2.448 370 N HA 0.229 4.969 4.740 0.000 0.000 0.250 370 N C 0.465 175.939 175.510 -0.061 0.000 1.136 370 N CA -0.310 52.728 53.050 -0.019 0.000 0.953 370 N CB 0.242 38.705 38.487 -0.041 0.000 1.251 370 N HN 0.733 nan 8.380 nan 0.000 0.502 371 F N 0.978 120.882 119.950 -0.077 0.000 2.365 371 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 371 F C 2.444 178.206 175.800 -0.064 0.000 1.090 371 F CA 0.610 58.581 58.000 -0.048 0.000 1.408 371 F CB -0.013 39.002 39.000 0.026 0.000 1.060 371 F HN 0.492 nan 8.300 nan 0.000 0.534 372 S N -0.853 114.874 115.700 0.046 0.000 2.786 372 S HA 0.075 4.545 4.470 0.000 0.000 0.223 372 S C 1.460 176.037 174.600 -0.040 0.000 0.956 372 S CA 0.032 58.212 58.200 -0.034 0.000 0.961 372 S CB -0.203 62.930 63.200 -0.113 0.000 0.784 372 S HN 0.197 nan 8.310 nan 0.000 0.519 373 R N 0.309 120.776 120.500 -0.056 0.000 2.549 373 R HA 0.476 4.816 4.340 0.000 0.000 0.344 373 R C -0.686 175.557 176.300 -0.095 0.000 0.979 373 R CA -0.061 55.997 56.100 -0.069 0.000 1.140 373 R CB 0.432 30.689 30.300 -0.072 0.000 1.377 373 R HN 0.438 nan 8.270 nan 0.000 0.541 374 I N 1.104 121.605 120.570 -0.114 0.000 2.411 374 I HA 0.137 4.307 4.170 0.000 0.000 0.284 374 I C 0.622 176.689 176.117 -0.083 0.000 1.012 374 I CA -0.389 60.827 61.300 -0.139 0.000 1.119 374 I CB 2.107 39.943 38.000 -0.274 0.000 1.261 374 I HN -0.181 nan 8.210 nan 0.000 0.448 375 D N 3.741 124.100 120.400 -0.068 0.000 2.144 375 D HA -0.110 4.530 4.640 0.000 0.000 0.199 375 D C 0.581 176.852 176.300 -0.050 0.000 0.984 375 D CA 1.567 55.536 54.000 -0.050 0.000 0.834 375 D CB 0.282 41.054 40.800 -0.046 0.000 0.955 375 D HN 0.472 nan 8.370 nan 0.000 0.465 376 N N -0.170 118.494 118.700 -0.061 0.000 2.371 376 N HA 0.377 5.117 4.740 0.000 0.000 0.291 376 N C -1.919 173.554 175.510 -0.062 0.000 1.053 376 N CA -0.279 52.736 53.050 -0.057 0.000 0.870 376 N CB 2.197 40.649 38.487 -0.058 0.000 1.503 376 N HN -0.144 nan 8.380 nan 0.000 0.485 377 A N 2.239 125.039 122.820 -0.034 0.000 2.371 377 A HA 0.779 5.099 4.320 0.000 0.000 0.311 377 A C -0.829 176.742 177.584 -0.020 0.000 1.068 377 A CA -0.404 51.633 52.037 0.000 0.000 0.744 377 A CB 1.473 20.567 19.000 0.156 0.000 1.239 377 A HN 0.537 nan 8.150 nan 0.000 0.435 378 T N 2.012 116.539 114.554 -0.045 0.000 2.916 378 T HA 0.493 4.843 4.350 0.000 0.000 0.305 378 T C -1.250 173.370 174.700 -0.133 0.000 1.119 378 T CA -0.399 61.645 62.100 -0.094 0.000 1.008 378 T CB 1.359 70.165 68.868 -0.104 0.000 1.129 378 T HN 0.585 nan 8.240 nan 0.000 0.480 379 L N 2.673 123.787 121.223 -0.181 0.000 2.276 379 L HA 0.612 4.952 4.340 0.000 0.000 0.286 379 L C -0.174 176.551 176.870 -0.241 0.000 1.024 379 L CA -0.394 54.281 54.840 -0.276 0.000 0.826 379 L CB 1.283 43.106 42.059 -0.393 0.000 1.211 379 L HN 0.635 nan 8.230 nan 0.000 0.422 380 S N 5.798 121.359 115.700 -0.232 0.000 2.438 380 S HA 0.652 5.122 4.470 0.000 0.000 0.293 380 S C -0.538 173.946 174.600 -0.193 0.000 1.141 380 S CA -0.549 57.544 58.200 -0.178 0.000 1.080 380 S CB 0.450 63.560 63.200 -0.151 0.000 0.978 380 S HN 0.537 nan 8.310 nan 0.000 0.479 381 L N 3.721 124.832 121.223 -0.187 0.000 2.341 381 L HA 0.671 5.011 4.340 0.000 0.000 0.267 381 L C -0.366 176.326 176.870 -0.296 0.000 1.009 381 L CA -0.787 53.888 54.840 -0.276 0.000 0.819 381 L CB 2.552 44.406 42.059 -0.341 0.000 1.323 381 L HN 0.502 nan 8.230 nan 0.000 0.425 382 T N 0.126 114.453 114.554 -0.378 0.000 3.031 382 T HA 0.467 4.817 4.350 0.000 0.000 0.305 382 T C -0.922 173.569 174.700 -0.349 0.000 0.985 382 T CA -0.553 61.397 62.100 -0.251 0.000 1.008 382 T CB 0.649 69.459 68.868 -0.098 0.000 1.005 382 T HN 0.152 nan 8.240 nan 0.000 0.444 383 Y N 1.585 121.864 120.300 -0.035 0.000 2.326 383 Y HA 0.485 5.035 4.550 0.000 0.000 0.324 383 Y C 1.236 177.114 175.900 -0.037 0.000 1.291 383 Y CA -0.820 57.241 58.100 -0.066 0.000 1.348 383 Y CB 0.868 39.276 38.460 -0.086 0.000 1.294 383 Y HN 0.350 nan 8.280 nan 0.000 0.525 384 K N -0.054 120.424 120.400 0.130 0.000 2.102 384 K HA 0.287 4.607 4.320 0.000 0.000 0.244 384 K C -0.610 176.033 176.600 0.071 0.000 1.021 384 K CA -0.562 55.771 56.287 0.076 0.000 0.913 384 K CB 0.439 32.974 32.500 0.059 0.000 1.062 384 K HN 0.517 nan 8.250 nan 0.000 0.485 385 T N 1.485 116.068 114.554 0.047 0.000 2.747 385 T HA 0.071 4.421 4.350 0.000 0.000 0.301 385 T C 1.119 175.833 174.700 0.024 0.000 0.952 385 T CA -0.695 61.425 62.100 0.034 0.000 0.983 385 T CB -0.107 68.777 68.868 0.027 0.000 0.930 385 T HN 0.602 nan 8.240 nan 0.000 0.494 386 C N 2.381 121.691 119.300 0.016 0.000 3.731 386 C HA -0.200 4.260 4.460 0.000 0.000 0.291 386 C C 2.595 177.590 174.990 0.009 0.000 1.186 386 C CA 1.262 60.285 59.018 0.009 0.000 1.830 386 C CB -1.407 26.331 27.740 -0.003 0.000 1.914 386 C HN 1.219 nan 8.230 nan 0.000 0.398 387 S N 0.050 115.753 115.700 0.005 0.000 2.616 387 S HA -0.293 4.177 4.470 0.000 0.000 0.254 387 S C 0.028 174.631 174.600 0.006 0.000 1.299 387 S CA 1.691 59.894 58.200 0.005 0.000 1.553 387 S CB -2.284 60.920 63.200 0.008 0.000 1.999 387 S HN 0.661 nan 8.310 nan 0.000 0.677 388 I N 2.728 123.302 120.570 0.007 0.000 2.474 388 I HA 0.279 4.449 4.170 0.000 0.000 0.287 388 I C 0.520 176.639 176.117 0.003 0.000 1.048 388 I CA -0.140 61.164 61.300 0.007 0.000 1.383 388 I CB 0.548 38.554 38.000 0.009 0.000 1.412 388 I HN 0.177 nan 8.210 nan 0.000 0.531 389 D N 5.553 125.954 120.400 0.002 0.000 2.383 389 D HA 0.186 4.826 4.640 0.000 0.000 0.245 389 D C 1.016 177.315 176.300 -0.001 0.000 1.263 389 D CA -0.061 53.940 54.000 0.000 0.000 0.936 389 D CB 1.174 41.974 40.800 0.000 0.000 1.053 389 D HN 0.606 nan 8.370 nan 0.000 0.507 390 A N 2.986 125.805 122.820 -0.003 0.000 2.084 390 A HA -0.185 4.135 4.320 0.000 0.000 0.221 390 A C 2.011 179.590 177.584 -0.008 0.000 1.161 390 A CA 1.951 53.985 52.037 -0.005 0.000 0.653 390 A CB -0.715 18.281 19.000 -0.008 0.000 0.802 390 A HN 0.641 nan 8.150 nan 0.000 0.457 391 T N -3.533 111.017 114.554 -0.007 0.000 3.113 391 T HA 0.182 4.532 4.350 0.000 0.000 0.256 391 T C 0.787 175.483 174.700 -0.005 0.000 1.131 391 T CA 0.739 62.835 62.100 -0.007 0.000 1.074 391 T CB -0.191 68.673 68.868 -0.007 0.000 0.944 391 T HN 0.253 nan 8.240 nan 0.000 0.516 392 S N 2.099 117.797 115.700 -0.003 0.000 2.448 392 S HA 0.439 4.909 4.470 0.000 0.000 0.320 392 S C -1.960 172.639 174.600 -0.001 0.000 1.071 392 S CA -1.722 56.477 58.200 -0.002 0.000 1.113 392 S CB 1.361 64.561 63.200 -0.000 0.000 0.972 392 S HN -0.025 nan 8.310 nan 0.000 0.465 393 P HA -0.042 nan 4.420 nan 0.000 0.215 393 P C 1.264 178.566 177.300 0.003 0.000 1.153 393 P CA 1.168 64.268 63.100 0.000 0.000 0.853 393 P CB 0.114 31.814 31.700 -0.000 0.000 0.788 394 A N -0.442 122.379 122.820 0.002 0.000 2.067 394 A HA -0.014 4.306 4.320 0.000 0.000 0.219 394 A C 2.204 179.791 177.584 0.005 0.000 1.158 394 A CA 1.773 53.812 52.037 0.003 0.000 0.661 394 A CB -1.351 17.650 19.000 0.003 0.000 0.801 394 A HN 0.204 nan 8.150 nan 0.000 0.452 395 A N -0.718 122.104 122.820 0.004 0.000 1.935 395 A HA 0.179 4.499 4.320 0.000 0.000 0.214 395 A C 2.108 179.696 177.584 0.007 0.000 1.178 395 A CA 1.398 53.438 52.037 0.005 0.000 0.640 395 A CB -0.501 18.502 19.000 0.004 0.000 0.825 395 A HN 0.331 nan 8.150 nan 0.000 0.447 396 V N 0.042 119.960 119.914 0.007 0.000 2.407 396 V HA -0.110 4.010 4.120 0.000 0.000 0.245 396 V C 2.265 178.366 176.094 0.012 0.000 1.041 396 V CA 1.451 63.756 62.300 0.009 0.000 1.040 396 V CB -0.739 31.088 31.823 0.006 0.000 0.671 396 V HN 0.514 nan 8.190 nan 0.000 0.455 397 L N 0.496 121.725 121.223 0.010 0.000 2.552 397 L HA 0.232 4.572 4.340 0.000 0.000 0.227 397 L C 1.351 178.228 176.870 0.011 0.000 1.146 397 L CA 0.867 55.713 54.840 0.011 0.000 0.858 397 L CB -0.299 41.765 42.059 0.009 0.000 0.969 397 L HN 0.452 nan 8.230 nan 0.000 0.451 398 G N -0.269 108.537 108.800 0.010 0.000 4.713 398 G HA2 0.248 4.208 3.960 0.000 0.000 0.318 398 G HA3 0.248 4.208 3.960 0.000 0.000 0.318 398 G C -0.707 174.199 174.900 0.010 0.000 1.435 398 G CA -0.289 44.817 45.100 0.009 0.000 0.965 398 G HN -0.032 nan 8.290 nan 0.000 0.542 399 N N -0.444 118.264 118.700 0.013 0.000 3.343 399 N HA 0.487 5.227 4.740 0.000 0.000 0.330 399 N C -0.740 174.780 175.510 0.017 0.000 1.560 399 N CA -0.362 52.696 53.050 0.014 0.000 0.752 399 N CB 1.990 40.486 38.487 0.015 0.000 1.863 399 N HN 0.059 nan 8.380 nan 0.000 0.636 400 T N 0.354 114.919 114.554 0.018 0.000 2.928 400 T HA 0.111 4.461 4.350 0.000 0.000 0.284 400 T C 1.274 175.990 174.700 0.027 0.000 1.008 400 T CA -0.301 61.812 62.100 0.021 0.000 1.057 400 T CB 1.441 70.320 68.868 0.018 0.000 1.018 400 T HN 0.513 nan 8.240 nan 0.000 0.493 401 E N 0.946 121.163 120.200 0.029 0.000 2.160 401 E HA -0.165 4.185 4.350 0.000 0.000 0.195 401 E C 1.460 178.086 176.600 0.043 0.000 0.991 401 E CA 1.510 57.933 56.400 0.038 0.000 0.810 401 E CB 0.064 29.787 29.700 0.038 0.000 0.742 401 E HN 0.761 nan 8.360 nan 0.000 0.466 402 T N -1.640 112.936 114.554 0.037 0.000 3.188 402 T HA 0.194 4.544 4.350 0.000 0.000 0.250 402 T C 0.372 175.094 174.700 0.037 0.000 1.077 402 T CA 0.061 62.184 62.100 0.038 0.000 0.967 402 T CB 0.063 68.951 68.868 0.032 0.000 1.006 402 T HN 0.063 nan 8.240 nan 0.000 0.552 403 V N -1.348 118.586 119.914 0.035 0.000 3.102 403 V HA 0.989 5.109 4.120 0.000 0.000 0.312 403 V C -0.447 175.666 176.094 0.032 0.000 1.135 403 V CA -0.499 61.819 62.300 0.031 0.000 1.022 403 V CB 1.751 33.588 31.823 0.024 0.000 1.056 403 V HN 0.522 nan 8.190 nan 0.000 0.436 404 T N -1.001 113.570 114.554 0.028 0.000 2.681 404 T HA 0.850 5.200 4.350 0.000 0.000 0.296 404 T C 0.059 174.769 174.700 0.017 0.000 1.157 404 T CA -0.384 61.732 62.100 0.026 0.000 1.025 404 T CB 1.183 70.071 68.868 0.032 0.000 1.441 404 T HN 2.121 nan 8.240 nan 0.000 0.504 405 A N 1.922 124.751 122.820 0.014 0.000 2.477 405 A HA 0.326 4.646 4.320 0.000 0.000 0.246 405 A C 1.668 179.254 177.584 0.003 0.000 1.078 405 A CA -0.114 51.928 52.037 0.007 0.000 0.770 405 A CB -0.273 18.730 19.000 0.004 0.000 1.011 405 A HN 0.931 nan 8.150 nan 0.000 0.494 406 N N 2.169 120.869 118.700 -0.000 0.000 2.417 406 N HA -0.151 4.589 4.740 0.000 0.000 0.187 406 N C 0.952 176.458 175.510 -0.007 0.000 1.027 406 N CA 2.011 55.059 53.050 -0.004 0.000 0.891 406 N CB -0.933 37.552 38.487 -0.004 0.000 0.956 406 N HN 0.531 nan 8.380 nan 0.000 0.442 407 T N 0.347 114.898 114.554 -0.005 0.000 3.007 407 T HA 0.112 4.462 4.350 0.000 0.000 0.270 407 T C 1.886 176.585 174.700 -0.002 0.000 1.107 407 T CA 0.933 63.031 62.100 -0.005 0.000 1.118 407 T CB -0.342 68.522 68.868 -0.007 0.000 0.889 407 T HN 0.548 nan 8.240 nan 0.000 0.506 408 A N 1.331 124.150 122.820 -0.002 0.000 2.076 408 A HA -0.129 4.191 4.320 0.000 0.000 0.220 408 A C 2.401 179.973 177.584 -0.020 0.000 1.160 408 A CA 1.715 53.750 52.037 -0.004 0.000 0.653 408 A CB -1.062 17.933 19.000 -0.009 0.000 0.801 408 A HN 0.471 nan 8.150 nan 0.000 0.455 409 T N 0.178 114.716 114.554 -0.026 0.000 2.977 409 T HA -0.060 4.290 4.350 0.000 0.000 0.271 409 T C 1.489 176.180 174.700 -0.014 0.000 1.105 409 T CA 1.184 63.262 62.100 -0.036 0.000 1.116 409 T CB -0.294 68.557 68.868 -0.029 0.000 0.878 409 T HN 0.427 nan 8.240 nan 0.000 0.509 410 L N 0.183 121.410 121.223 0.006 0.000 2.418 410 L HA 0.205 4.545 4.340 0.000 0.000 0.218 410 L C 0.813 177.716 176.870 0.055 0.000 1.125 410 L CA 0.375 55.230 54.840 0.025 0.000 0.835 410 L CB -0.208 41.865 42.059 0.023 0.000 0.953 410 L HN 0.230 nan 8.230 nan 0.000 0.454 411 L N 0.803 122.067 121.223 0.068 0.000 2.416 411 L HA 0.010 4.350 4.340 0.000 0.000 0.243 411 L C 1.687 178.653 176.870 0.160 0.000 1.373 411 L CA -0.096 54.830 54.840 0.143 0.000 1.227 411 L CB -0.487 41.674 42.059 0.170 0.000 1.428 411 L HN 0.247 nan 8.230 nan 0.000 0.425 412 T N -3.062 111.567 114.554 0.126 0.000 3.043 412 T HA 0.127 4.477 4.350 0.000 0.000 0.263 412 T C 0.876 175.667 174.700 0.151 0.000 1.094 412 T CA 0.305 62.471 62.100 0.110 0.000 1.127 412 T CB 0.250 69.158 68.868 0.066 0.000 0.905 412 T HN 0.377 nan 8.240 nan 0.000 0.490 413 A N 1.508 124.439 122.820 0.186 0.000 2.260 413 A HA 0.695 5.015 4.320 0.000 0.000 0.308 413 A C -0.457 177.249 177.584 0.204 0.000 1.254 413 A CA -0.789 51.355 52.037 0.178 0.000 0.874 413 A CB 0.336 19.441 19.000 0.173 0.000 1.153 413 A HN 0.589 nan 8.150 nan 0.000 0.527 414 L N 3.866 125.170 121.223 0.134 0.000 2.265 414 L HA 0.372 4.712 4.340 0.000 0.000 0.289 414 L C -0.927 175.964 176.870 0.035 0.000 1.033 414 L CA -0.596 54.248 54.840 0.006 0.000 0.814 414 L CB 0.721 42.766 42.059 -0.023 0.000 1.203 414 L HN 0.680 nan 8.230 nan 0.000 0.423 415 N N 6.968 125.719 118.700 0.084 0.000 2.446 415 N HA 0.474 5.214 4.740 0.000 0.000 0.265 415 N C -0.923 174.673 175.510 0.143 0.000 0.975 415 N CA -0.252 52.917 53.050 0.199 0.000 0.928 415 N CB 2.326 40.979 38.487 0.277 0.000 1.160 415 N HN 0.506 nan 8.380 nan 0.000 0.495 416 I N 2.758 123.360 120.570 0.053 0.000 2.378 416 I HA 0.349 4.519 4.170 0.000 0.000 0.291 416 I C -0.868 175.324 176.117 0.126 0.000 0.992 416 I CA -0.724 60.690 61.300 0.189 0.000 1.154 416 I CB 0.859 38.952 38.000 0.155 0.000 1.315 416 I HN 0.303 nan 8.210 nan 0.000 0.448 417 Y N 4.248 124.783 120.300 0.392 0.000 2.485 417 Y HA 0.771 5.321 4.550 -0.000 0.000 0.345 417 Y C 0.111 175.918 175.900 -0.155 0.000 0.998 417 Y CA -0.927 57.267 58.100 0.158 0.000 1.059 417 Y CB 2.111 40.686 38.460 0.191 0.000 1.234 417 Y HN 0.540 nan 8.280 nan 0.000 0.461 418 A N 2.472 125.039 122.820 -0.422 0.000 2.398 418 A HA 0.743 5.063 4.320 0.000 0.000 0.301 418 A C -1.432 175.794 177.584 -0.597 0.000 1.041 418 A CA -0.961 50.649 52.037 -0.711 0.000 0.711 418 A CB 1.398 19.443 19.000 -1.591 0.000 1.240 418 A HN 0.561 nan 8.150 nan 0.000 0.420 419 K N 2.358 122.339 120.400 -0.698 0.000 2.265 419 K HA 0.398 4.718 4.320 0.000 0.000 0.267 419 K C -0.258 176.035 176.600 -0.511 0.000 0.994 419 K CA -0.307 55.583 56.287 -0.662 0.000 0.860 419 K CB 0.540 32.466 32.500 -0.957 0.000 1.099 419 K HN 0.906 nan 8.250 nan 0.000 0.448 420 N N 2.118 120.599 118.700 -0.364 0.000 2.545 420 N HA 0.303 5.043 4.740 0.000 0.000 0.289 420 N C -0.957 174.380 175.510 -0.289 0.000 1.279 420 N CA -0.554 52.346 53.050 -0.251 0.000 0.824 420 N CB 0.829 39.278 38.487 -0.063 0.000 1.395 420 N HN 0.212 nan 8.380 nan 0.000 0.526 421 Y N -0.778 119.493 120.300 -0.048 0.000 2.496 421 Y HA 0.504 5.054 4.550 0.000 0.000 0.331 421 Y C 0.599 176.430 175.900 -0.115 0.000 1.140 421 Y CA -0.429 57.638 58.100 -0.055 0.000 1.166 421 Y CB 1.368 39.817 38.460 -0.019 0.000 1.249 421 Y HN 0.609 nan 8.280 nan 0.000 0.479 422 N N -0.821 117.936 118.700 0.095 0.000 3.020 422 N HA 0.506 5.246 4.740 0.000 0.000 0.248 422 N C -2.273 173.289 175.510 0.086 0.000 1.480 422 N CA -0.367 52.698 53.050 0.025 0.000 0.874 422 N CB 2.141 40.553 38.487 -0.125 0.000 1.433 422 N HN 0.311 nan 8.380 nan 0.000 0.530 423 V N 1.798 121.790 119.914 0.130 0.000 2.487 423 V HA 0.499 4.619 4.120 0.000 0.000 0.298 423 V C -0.072 176.027 176.094 0.008 0.000 1.028 423 V CA -0.725 61.623 62.300 0.080 0.000 0.860 423 V CB 1.683 33.587 31.823 0.134 0.000 0.991 423 V HN 0.499 nan 8.190 nan 0.000 0.427 424 L N 6.772 128.004 121.223 0.015 0.000 2.276 424 L HA 0.600 4.940 4.340 0.000 0.000 0.286 424 L C 0.213 177.156 176.870 0.123 0.000 1.024 424 L CA -0.529 54.325 54.840 0.023 0.000 0.826 424 L CB 0.717 42.742 42.059 -0.056 0.000 1.211 424 L HN 0.752 nan 8.230 nan 0.000 0.422 425 R N 5.184 125.730 120.500 0.077 0.000 2.294 425 R HA 0.644 4.984 4.340 0.000 0.000 0.319 425 R C -1.149 175.226 176.300 0.126 0.000 0.984 425 R CA -0.656 55.498 56.100 0.090 0.000 0.861 425 R CB 1.508 31.820 30.300 0.020 0.000 1.104 425 R HN 0.488 nan 8.270 nan 0.000 0.451 426 I N 4.324 125.003 120.570 0.181 0.000 2.418 426 I HA 0.441 4.611 4.170 0.000 0.000 0.287 426 I C -0.433 175.769 176.117 0.141 0.000 1.008 426 I CA -0.607 60.810 61.300 0.195 0.000 1.104 426 I CB 1.831 40.017 38.000 0.309 0.000 1.264 426 I HN 0.622 nan 8.210 nan 0.000 0.438 427 M N 3.655 123.304 119.600 0.082 0.000 2.534 427 M HA 0.247 4.727 4.480 0.000 0.000 0.280 427 M C -0.242 176.085 176.300 0.044 0.000 1.217 427 M CA -0.221 55.101 55.300 0.036 0.000 0.893 427 M CB 2.284 34.881 32.600 -0.006 0.000 1.730 427 M HN 0.532 nan 8.290 nan 0.000 0.483 428 S N 1.542 117.271 115.700 0.049 0.000 3.581 428 S HA -0.172 4.298 4.470 0.000 0.000 0.354 428 S C 0.732 175.460 174.600 0.213 0.000 1.059 428 S CA 1.576 59.832 58.200 0.094 0.000 1.060 428 S CB -2.036 61.190 63.200 0.044 0.000 0.908 428 S HN 1.647 nan 8.310 nan 0.000 0.475 429 G N -0.083 108.799 108.800 0.137 0.000 2.179 429 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 429 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 429 G C -0.110 174.801 174.900 0.017 0.000 0.977 429 G CA 0.561 45.697 45.100 0.061 0.000 0.641 429 G HN 1.200 nan 8.290 nan 0.000 0.533 430 M N -1.173 118.398 119.600 -0.047 0.000 2.593 430 M HA 0.774 5.254 4.480 0.000 0.000 0.290 430 M C 0.060 176.369 176.300 0.014 0.000 1.244 430 M CA -0.382 54.721 55.300 -0.329 0.000 0.857 430 M CB 1.947 34.065 32.600 -0.803 0.000 1.738 430 M HN 0.681 nan 8.290 nan 0.000 0.461 431 G N -0.386 108.587 108.800 0.288 0.000 2.600 431 G HA2 0.903 4.863 3.960 0.000 0.000 0.303 431 G HA3 0.903 4.863 3.960 0.000 0.000 0.303 431 G C -1.182 173.850 174.900 0.221 0.000 1.253 431 G CA -0.733 44.507 45.100 0.232 0.000 0.974 431 G HN 1.131 nan 8.290 nan 0.000 0.483 432 G N -1.033 107.834 108.800 0.113 0.000 2.667 432 G HA2 0.487 4.447 3.960 0.000 0.000 0.294 432 G HA3 0.487 4.447 3.960 0.000 0.000 0.294 432 G C -1.204 173.701 174.900 0.008 0.000 1.467 432 G CA -0.882 44.253 45.100 0.058 0.000 0.852 432 G HN 0.631 nan 8.290 nan 0.000 0.521 433 L N 1.596 122.808 121.223 -0.018 0.000 2.331 433 L HA 0.409 4.749 4.340 0.000 0.000 0.278 433 L C 1.865 178.667 176.870 -0.113 0.000 1.106 433 L CA -0.394 54.417 54.840 -0.048 0.000 0.824 433 L CB 1.610 43.650 42.059 -0.031 0.000 1.142 433 L HN 0.809 nan 8.230 nan 0.000 0.443 434 A N 3.741 126.435 122.820 -0.211 0.000 1.883 434 A HA -0.136 4.184 4.320 0.000 0.000 0.217 434 A C 0.369 177.499 177.584 -0.756 0.000 1.186 434 A CA 1.368 53.080 52.037 -0.542 0.000 0.624 434 A CB -0.316 18.221 19.000 -0.772 0.000 0.822 434 A HN 0.607 nan 8.150 nan 0.000 0.444 435 Y N -1.450 118.870 120.300 0.033 0.000 2.328 435 Y HA 0.579 5.129 4.550 0.000 0.000 0.336 435 Y C 0.363 176.345 175.900 0.136 0.000 0.960 435 Y CA -0.755 57.406 58.100 0.101 0.000 1.134 435 Y CB 1.306 39.870 38.460 0.173 0.000 1.166 435 Y HN 0.165 nan 8.280 nan 0.000 0.464 436 A N 4.847 127.795 122.820 0.214 0.000 3.004 436 A HA 0.474 4.794 4.320 0.000 0.000 0.286 436 A C -0.305 177.406 177.584 0.211 0.000 1.632 436 A CA -0.195 51.943 52.037 0.169 0.000 1.339 436 A CB -0.889 18.164 19.000 0.089 0.000 1.136 436 A HN 0.807 nan 8.150 nan 0.000 0.577 437 N N 0.000 118.907 118.700 0.344 0.000 1.763 437 N HA 0.000 4.740 4.740 0.000 0.000 0.220 437 N CA 0.000 53.198 53.050 0.246 0.000 0.885 437 N CB 0.000 38.417 38.487 -0.116 0.000 1.341 437 N HN 0.000 nan 8.380 nan 0.000 0.667