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 1j5q_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 TQASQNIRLN 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 0.000 174.407 174.700 -0.488 0.000 1.109 25 T CA 0.000 61.900 62.100 -0.334 0.000 1.349 25 T CB 0.000 68.798 68.868 -0.117 0.000 0.612 26 F N 0.414 120.102 119.950 -0.437 0.000 2.754 26 F HA 0.330 4.822 4.527 -0.057 0.000 0.297 26 F C 1.067 176.400 175.800 -0.778 0.000 1.122 26 F CA 0.038 57.626 58.000 -0.686 0.000 1.400 26 F CB 0.180 38.592 39.000 -0.981 0.000 1.117 26 F HN 0.511 nan 8.300 nan 0.000 0.587 27 F N -0.256 119.773 119.950 0.131 0.000 2.684 27 F HA 0.318 4.810 4.527 -0.058 0.000 0.298 27 F C 0.289 176.109 175.800 0.034 0.000 1.120 27 F CA -0.249 57.801 58.000 0.083 0.000 1.332 27 F CB 0.373 39.420 39.000 0.079 0.000 0.986 27 F HN -0.352 nan 8.300 nan 0.000 0.524 28 K N 0.965 121.408 120.400 0.071 0.000 3.098 28 K HA 0.201 4.486 4.320 -0.058 0.000 0.204 28 K C -0.632 175.922 176.600 -0.077 0.000 1.210 28 K CA 0.053 56.355 56.287 0.025 0.000 0.899 28 K CB 0.203 32.723 32.500 0.033 0.000 1.176 28 K HN -0.093 nan 8.250 nan 0.000 0.585 29 T N 1.084 115.554 114.554 -0.140 0.000 2.870 29 T HA 0.173 4.488 4.350 -0.058 0.000 0.300 29 T C -0.212 174.235 174.700 -0.422 0.000 0.989 29 T CA -0.117 61.779 62.100 -0.341 0.000 1.139 29 T CB 0.802 69.342 68.868 -0.546 0.000 0.920 29 T HN 0.089 nan 8.240 nan 0.000 0.537 30 V N 5.450 125.155 119.914 -0.349 0.000 2.277 30 V HA 0.225 4.310 4.120 -0.058 0.000 0.269 30 V C -0.639 175.326 176.094 -0.214 0.000 1.036 30 V CA -0.841 61.331 62.300 -0.214 0.000 0.821 30 V CB -0.500 31.265 31.823 -0.097 0.000 1.052 30 V HN 0.749 nan 8.190 nan 0.000 0.462 31 Y N 5.193 125.517 120.300 0.040 0.000 2.442 31 Y HA 0.285 4.800 4.550 -0.058 0.000 0.330 31 Y C 1.302 177.238 175.900 0.059 0.000 1.129 31 Y CA -0.407 57.727 58.100 0.057 0.000 1.365 31 Y CB 0.430 38.931 38.460 0.069 0.000 1.233 31 Y HN 0.559 nan 8.280 nan 0.000 0.529 32 R N 3.895 124.523 120.500 0.213 0.000 2.459 32 R HA 0.460 4.766 4.340 -0.058 0.000 0.281 32 R C -0.535 175.871 176.300 0.177 0.000 1.050 32 R CA -0.755 55.436 56.100 0.152 0.000 1.055 32 R CB 0.806 31.180 30.300 0.123 0.000 1.045 32 R HN 0.679 nan 8.270 nan 0.000 0.495 33 R N 1.600 122.159 120.500 0.098 0.000 2.539 33 R HA 0.178 4.483 4.340 -0.058 0.000 0.275 33 R C -0.502 175.852 176.300 0.089 0.000 1.077 33 R CA -0.162 55.945 56.100 0.011 0.000 1.097 33 R CB 0.372 30.650 30.300 -0.036 0.000 1.018 33 R HN 0.693 nan 8.270 nan 0.000 0.483 34 Y N -2.331 118.036 120.300 0.113 0.000 2.662 34 Y HA 0.401 4.917 4.550 -0.057 0.000 0.335 34 Y C 0.007 176.002 175.900 0.159 0.000 1.066 34 Y CA -1.475 56.707 58.100 0.136 0.000 1.116 34 Y CB 0.553 39.118 38.460 0.175 0.000 1.308 34 Y HN 0.416 nan 8.280 nan 0.000 0.502 35 T N 2.205 117.027 114.554 0.446 0.000 2.870 35 T HA 0.137 4.453 4.350 -0.058 0.000 0.300 35 T C -0.147 174.893 174.700 0.566 0.000 0.989 35 T CA -0.339 61.976 62.100 0.359 0.000 1.139 35 T CB -0.474 68.557 68.868 0.272 0.000 0.920 35 T HN 0.733 nan 8.240 nan 0.000 0.537 36 N N 3.836 122.748 118.700 0.354 0.000 2.458 36 N HA 0.380 5.086 4.740 -0.058 0.000 0.258 36 N C -0.681 175.075 175.510 0.411 0.000 1.219 36 N CA 0.061 53.299 53.050 0.313 0.000 0.902 36 N CB -0.191 38.374 38.487 0.131 0.000 1.076 36 N HN 0.601 nan 8.380 nan 0.000 0.455 37 F N 0.014 120.071 119.950 0.177 0.000 2.817 37 F HA 0.819 5.310 4.527 -0.058 0.000 0.317 37 F C -1.599 174.288 175.800 0.144 0.000 1.168 37 F CA -1.365 56.722 58.000 0.144 0.000 0.911 37 F CB 0.766 39.832 39.000 0.109 0.000 1.337 37 F HN 0.459 nan 8.300 nan 0.000 0.464 38 A N 1.507 124.498 122.820 0.284 0.000 2.486 38 A HA 0.822 5.107 4.320 -0.058 0.000 0.300 38 A C -1.601 176.250 177.584 0.446 0.000 1.048 38 A CA -0.777 51.370 52.037 0.184 0.000 0.696 38 A CB 1.358 20.412 19.000 0.090 0.000 1.278 38 A HN 0.800 nan 8.150 nan 0.000 0.405 39 I N 0.883 121.645 120.570 0.320 0.000 2.460 39 I HA 0.595 4.731 4.170 -0.058 0.000 0.298 39 I C -0.024 176.284 176.117 0.318 0.000 0.989 39 I CA -0.304 61.203 61.300 0.345 0.000 1.173 39 I CB 1.940 40.088 38.000 0.246 0.000 1.338 39 I HN 0.814 nan 8.210 nan 0.000 0.456 40 E N 3.618 124.070 120.200 0.420 0.000 2.307 40 E HA 0.197 4.512 4.350 -0.058 0.000 0.280 40 E C -1.550 175.282 176.600 0.386 0.000 0.900 40 E CA -0.383 56.230 56.400 0.355 0.000 0.790 40 E CB 1.927 31.843 29.700 0.359 0.000 1.261 40 E HN 0.511 nan 8.360 nan 0.000 0.405 41 S N 5.680 121.566 115.700 0.311 0.000 2.400 41 S HA 0.410 4.845 4.470 -0.058 0.000 0.295 41 S C -0.270 174.663 174.600 0.556 0.000 1.113 41 S CA -0.431 58.006 58.200 0.395 0.000 1.064 41 S CB -0.177 63.182 63.200 0.264 0.000 0.990 41 S HN 0.402 nan 8.310 nan 0.000 0.502 42 I N 4.509 125.390 120.570 0.519 0.000 2.377 42 I HA 0.328 4.463 4.170 -0.058 0.000 0.293 42 I C 0.442 176.570 176.117 0.018 0.000 0.987 42 I CA -0.738 60.736 61.300 0.290 0.000 1.185 42 I CB 1.620 39.663 38.000 0.073 0.000 1.341 42 I HN 0.553 nan 8.210 nan 0.000 0.455 43 Q N 5.094 124.505 119.800 -0.648 0.000 2.337 43 Q HA 0.088 4.393 4.340 -0.058 0.000 0.270 43 Q C -0.661 175.014 176.000 -0.542 0.000 1.002 43 Q CA -0.335 54.712 55.803 -1.260 0.000 0.888 43 Q CB 0.880 28.545 28.738 -1.788 0.000 1.222 43 Q HN 0.448 nan 8.270 nan 0.000 0.400 44 Q N 1.575 121.118 119.800 -0.429 0.000 2.212 44 Q HA 0.323 4.629 4.340 -0.058 0.000 0.238 44 Q C -0.670 175.210 176.000 -0.200 0.000 0.955 44 Q CA -0.142 55.539 55.803 -0.203 0.000 0.906 44 Q CB 1.557 30.238 28.738 -0.095 0.000 1.215 44 Q HN 0.617 nan 8.270 nan 0.000 0.478 45 T N 1.324 115.807 114.554 -0.119 0.000 2.806 45 T HA 0.504 4.819 4.350 -0.058 0.000 0.290 45 T C 0.339 175.003 174.700 -0.061 0.000 0.966 45 T CA -0.364 61.679 62.100 -0.094 0.000 1.060 45 T CB 0.324 69.150 68.868 -0.070 0.000 0.927 45 T HN 0.288 nan 8.240 nan 0.000 0.485 46 I N 4.238 124.776 120.570 -0.053 0.000 2.347 46 I HA 0.199 4.335 4.170 -0.058 0.000 0.283 46 I C 0.636 176.753 176.117 0.000 0.000 1.058 46 I CA -0.689 60.601 61.300 -0.017 0.000 1.202 46 I CB 0.434 38.413 38.000 -0.035 0.000 1.386 46 I HN 0.560 nan 8.210 nan 0.000 0.475 47 N N 5.617 124.323 118.700 0.010 0.000 2.513 47 N HA 0.289 4.994 4.740 -0.058 0.000 0.268 47 N C 0.090 175.622 175.510 0.038 0.000 1.180 47 N CA 1.068 54.126 53.050 0.013 0.000 0.948 47 N CB 1.265 39.752 38.487 0.000 0.000 1.083 47 N HN 0.840 nan 8.380 nan 0.000 0.455 48 G N 1.199 110.019 108.800 0.033 0.000 2.603 48 G HA2 -0.155 3.770 3.960 -0.058 0.000 0.686 48 G HA3 -0.155 3.770 3.960 -0.058 0.000 0.686 48 G C -1.006 173.915 174.900 0.034 0.000 1.286 48 G CA -0.225 44.902 45.100 0.045 0.000 0.871 48 G HN 0.729 nan 8.290 nan 0.000 0.568 49 S N -0.455 115.266 115.700 0.035 0.000 2.404 49 S HA 0.535 4.971 4.470 -0.058 0.000 0.309 49 S C 0.593 175.203 174.600 0.016 0.000 1.076 49 S CA -0.218 57.995 58.200 0.022 0.000 1.095 49 S CB 0.548 63.762 63.200 0.022 0.000 0.972 49 S HN 1.448 nan 8.310 nan 0.000 0.484 50 V N 5.299 125.213 119.914 0.000 0.000 2.529 50 V HA 0.612 4.697 4.120 -0.058 0.000 0.292 50 V C 1.132 177.185 176.094 -0.068 0.000 1.028 50 V CA 0.797 63.083 62.300 -0.023 0.000 1.074 50 V CB 0.195 32.002 31.823 -0.028 0.000 0.958 50 V HN 1.088 nan 8.190 nan 0.000 0.481 51 G N 3.720 112.457 108.800 -0.105 0.000 2.404 51 G HA2 0.403 4.328 3.960 -0.058 0.000 0.298 51 G HA3 0.403 4.328 3.960 -0.058 0.000 0.298 51 G C -1.040 173.780 174.900 -0.133 0.000 1.577 51 G CA -1.075 43.920 45.100 -0.175 0.000 0.847 51 G HN 0.312 nan 8.290 nan 0.000 0.598 52 F N 1.137 121.080 119.950 -0.012 0.000 2.623 52 F HA 0.285 4.777 4.527 -0.059 0.000 0.381 52 F C 1.914 177.722 175.800 0.012 0.000 1.081 52 F CA 2.170 60.163 58.000 -0.011 0.000 1.293 52 F CB 0.530 39.536 39.000 0.010 0.000 1.006 52 F HN 1.628 nan 8.300 nan 0.000 0.578 53 G N 1.691 110.614 108.800 0.206 0.000 2.189 53 G HA2 -0.335 3.590 3.960 -0.058 0.000 0.267 53 G HA3 -0.335 3.590 3.960 -0.058 0.000 0.267 53 G C 0.355 175.316 174.900 0.103 0.000 0.975 53 G CA 0.158 45.337 45.100 0.133 0.000 0.644 53 G HN 0.619 nan 8.290 nan 0.000 0.537 54 N N 0.403 119.156 118.700 0.089 0.000 2.463 54 N HA 0.539 5.245 4.740 -0.058 0.000 0.270 54 N C 0.070 175.639 175.510 0.098 0.000 1.205 54 N CA 0.018 53.115 53.050 0.079 0.000 0.974 54 N CB 0.691 39.211 38.487 0.056 0.000 1.197 54 N HN 0.347 nan 8.380 nan 0.000 0.504 55 K N 0.417 120.880 120.400 0.106 0.000 2.323 55 K HA 0.573 4.858 4.320 -0.058 0.000 0.259 55 K C -1.070 175.621 176.600 0.153 0.000 0.947 55 K CA -0.705 55.666 56.287 0.140 0.000 0.819 55 K CB 2.172 34.747 32.500 0.125 0.000 1.109 55 K HN 0.288 nan 8.250 nan 0.000 0.429 56 V N 1.003 121.044 119.914 0.212 0.000 3.078 56 V HA 0.733 4.818 4.120 -0.058 0.000 0.311 56 V C -1.268 174.999 176.094 0.289 0.000 1.138 56 V CA -0.313 62.111 62.300 0.208 0.000 1.007 56 V CB 2.221 34.146 31.823 0.170 0.000 1.045 56 V HN 0.957 nan 8.190 nan 0.000 0.432 57 S N 2.743 118.548 115.700 0.174 0.000 2.697 57 S HA 0.871 5.306 4.470 -0.058 0.000 0.289 57 S C -0.748 173.864 174.600 0.020 0.000 1.149 57 S CA -0.671 57.531 58.200 0.004 0.000 0.850 57 S CB 2.169 65.182 63.200 -0.312 0.000 1.151 57 S HN 1.053 nan 8.310 nan 0.000 0.491 58 T N 1.365 115.852 114.554 -0.111 0.000 2.971 58 T HA 0.449 4.764 4.350 -0.058 0.000 0.304 58 T C -1.449 173.160 174.700 -0.151 0.000 1.038 58 T CA -0.534 61.544 62.100 -0.037 0.000 1.007 58 T CB 1.645 70.607 68.868 0.156 0.000 1.055 58 T HN 0.725 nan 8.240 nan 0.000 0.451 59 Q N 4.186 123.918 119.800 -0.112 0.000 2.431 59 Q HA 0.330 4.635 4.340 -0.058 0.000 0.249 59 Q C -0.172 175.786 176.000 -0.070 0.000 1.025 59 Q CA -0.870 54.864 55.803 -0.116 0.000 0.835 59 Q CB 0.254 28.935 28.738 -0.096 0.000 1.207 59 Q HN 0.506 nan 8.270 nan 0.000 0.490 60 I N 3.796 124.321 120.570 -0.075 0.000 3.045 60 I HA -0.121 4.015 4.170 -0.058 0.000 0.306 60 I C 0.542 176.660 176.117 0.002 0.000 1.232 60 I CA 0.854 62.130 61.300 -0.039 0.000 1.415 60 I CB -0.909 37.027 38.000 -0.107 0.000 1.364 60 I HN 0.649 nan 8.210 nan 0.000 0.538 61 S N 7.551 123.287 115.700 0.059 0.000 2.565 61 S HA 0.322 4.757 4.470 -0.058 0.000 0.276 61 S C 0.582 175.233 174.600 0.086 0.000 1.326 61 S CA -0.875 57.348 58.200 0.038 0.000 1.045 61 S CB 0.956 64.155 63.200 -0.001 0.000 0.918 61 S HN 0.533 nan 8.310 nan 0.000 0.505 62 R N 2.242 122.750 120.500 0.014 0.000 4.792 62 R HA 0.174 4.479 4.340 -0.058 0.000 0.205 62 R C 0.372 176.637 176.300 -0.058 0.000 1.875 62 R CA -0.251 55.854 56.100 0.008 0.000 1.588 62 R CB -0.638 29.647 30.300 -0.025 0.000 1.401 62 R HN 0.639 nan 8.270 nan 0.000 0.834 63 N N 0.340 118.924 118.700 -0.193 0.000 2.290 63 N HA -0.045 4.660 4.740 -0.058 0.000 0.179 63 N C 0.988 176.337 175.510 -0.267 0.000 1.016 63 N CA 0.792 53.645 53.050 -0.328 0.000 0.871 63 N CB 0.409 38.497 38.487 -0.664 0.000 0.987 63 N HN 0.353 nan 8.380 nan 0.000 0.431 64 G N -0.129 108.465 108.800 -0.342 0.000 2.685 64 G HA2 0.262 4.188 3.960 -0.058 0.000 0.298 64 G HA3 0.262 4.188 3.960 -0.058 0.000 0.298 64 G C -0.047 174.747 174.900 -0.178 0.000 1.277 64 G CA -0.373 44.473 45.100 -0.423 0.000 0.986 64 G HN -0.146 nan 8.290 nan 0.000 0.487 65 D N -0.783 119.454 120.400 -0.272 0.000 2.103 65 D HA -0.002 4.604 4.640 -0.058 0.000 0.199 65 D C 0.854 177.006 176.300 -0.247 0.000 0.978 65 D CA 1.176 55.058 54.000 -0.198 0.000 0.829 65 D CB 0.174 40.862 40.800 -0.187 0.000 0.981 65 D HN 0.106 nan 8.370 nan 0.000 0.464 66 L N 0.525 121.564 121.223 -0.307 0.000 2.354 66 L HA 0.509 4.815 4.340 -0.058 0.000 0.264 66 L C -0.306 176.352 176.870 -0.353 0.000 1.008 66 L CA -1.111 53.524 54.840 -0.340 0.000 0.819 66 L CB 2.714 44.540 42.059 -0.389 0.000 1.339 66 L HN -0.106 nan 8.230 nan 0.000 0.420 67 I N -1.826 118.481 120.570 -0.438 0.000 2.569 67 I HA 0.714 4.849 4.170 -0.058 0.000 0.296 67 I C 0.196 176.129 176.117 -0.307 0.000 1.028 67 I CA -0.236 60.753 61.300 -0.520 0.000 1.082 67 I CB 2.091 39.649 38.000 -0.736 0.000 1.264 67 I HN 0.767 nan 8.210 nan 0.000 0.429 68 T N 0.241 114.713 114.554 -0.137 0.000 2.995 68 T HA 0.256 4.572 4.350 -0.058 0.000 0.170 68 T C 0.348 175.132 174.700 0.140 0.000 0.844 68 T CA -0.157 61.978 62.100 0.058 0.000 1.137 68 T CB -0.418 68.451 68.868 0.001 0.000 2.193 68 T HN 0.578 nan 8.240 nan 0.000 0.384 69 D N 1.154 121.585 120.400 0.052 0.000 2.382 69 D HA 0.439 5.044 4.640 -0.058 0.000 0.240 69 D C -0.434 175.913 176.300 0.077 0.000 1.146 69 D CA 0.343 54.369 54.000 0.044 0.000 0.897 69 D CB 0.741 41.559 40.800 0.030 0.000 1.197 69 D HN 0.422 nan 8.370 nan 0.000 0.432 70 I N 1.190 121.808 120.570 0.080 0.000 2.586 70 I HA 0.143 4.278 4.170 -0.058 0.000 0.288 70 I C -0.775 175.418 176.117 0.127 0.000 1.147 70 I CA -0.706 60.671 61.300 0.129 0.000 1.047 70 I CB 2.156 40.260 38.000 0.174 0.000 1.244 70 I HN -0.074 nan 8.210 nan 0.000 0.429 71 V N 6.743 126.749 119.914 0.153 0.000 2.628 71 V HA 0.470 4.555 4.120 -0.058 0.000 0.306 71 V C -0.278 175.869 176.094 0.089 0.000 1.045 71 V CA -0.743 61.636 62.300 0.132 0.000 0.905 71 V CB 2.542 34.456 31.823 0.152 0.000 0.997 71 V HN 0.368 nan 8.190 nan 0.000 0.436 72 V N 4.005 123.885 119.914 -0.056 0.000 2.334 72 V HA 0.363 4.448 4.120 -0.058 0.000 0.281 72 V C 0.079 175.852 176.094 -0.534 0.000 1.016 72 V CA -0.597 61.500 62.300 -0.338 0.000 0.832 72 V CB 1.245 32.734 31.823 -0.557 0.000 0.999 72 V HN 0.898 nan 8.190 nan 0.000 0.439 73 E N 4.346 124.304 120.200 -0.404 0.000 2.283 73 E HA 0.562 4.877 4.350 -0.058 0.000 0.278 73 E C -1.215 175.110 176.600 -0.458 0.000 1.027 73 E CA -0.082 56.051 56.400 -0.446 0.000 0.843 73 E CB 1.361 30.906 29.700 -0.260 0.000 1.062 73 E HN 0.550 nan 8.360 nan 0.000 0.401 74 F N 1.250 121.094 119.950 -0.176 0.000 2.565 74 F HA 0.414 4.905 4.527 -0.059 0.000 0.313 74 F C -0.543 175.216 175.800 -0.068 0.000 1.091 74 F CA -1.232 56.718 58.000 -0.083 0.000 0.915 74 F CB 1.801 40.791 39.000 -0.017 0.000 1.208 74 F HN 0.117 nan 8.300 nan 0.000 0.453 75 V N 4.623 124.643 119.914 0.176 0.000 2.448 75 V HA 0.540 4.625 4.120 -0.058 0.000 0.295 75 V C -0.505 175.678 176.094 0.149 0.000 1.025 75 V CA -0.592 61.752 62.300 0.074 0.000 0.859 75 V CB 1.790 33.625 31.823 0.019 0.000 0.988 75 V HN 0.534 nan 8.190 nan 0.000 0.431 76 L N 3.362 124.737 121.223 0.253 0.000 2.388 76 L HA 0.674 4.980 4.340 -0.058 0.000 0.264 76 L C -0.259 176.892 176.870 0.469 0.000 0.998 76 L CA -0.452 54.599 54.840 0.351 0.000 0.817 76 L CB 2.841 45.158 42.059 0.431 0.000 1.338 76 L HN 0.510 nan 8.230 nan 0.000 0.414 77 T N 1.369 116.143 114.554 0.367 0.000 2.770 77 T HA 0.257 4.572 4.350 -0.058 0.000 0.283 77 T C -0.171 174.644 174.700 0.192 0.000 0.988 77 T CA -0.583 61.688 62.100 0.285 0.000 0.957 77 T CB 1.419 70.373 68.868 0.144 0.000 0.930 77 T HN 0.374 nan 8.240 nan 0.000 0.443 78 K N 1.560 121.942 120.400 -0.029 0.000 2.414 78 K HA 0.310 4.595 4.320 -0.058 0.000 0.272 78 K C 0.983 177.454 176.600 -0.215 0.000 0.993 78 K CA 0.071 56.090 56.287 -0.447 0.000 0.964 78 K CB 0.291 32.213 32.500 -0.963 0.000 0.925 78 K HN 0.803 nan 8.250 nan 0.000 0.487 79 G N 1.674 110.357 108.800 -0.195 0.000 3.839 79 G HA2 0.351 4.276 3.960 -0.058 0.000 0.286 79 G HA3 0.351 4.276 3.960 -0.058 0.000 0.286 79 G C 0.014 174.837 174.900 -0.129 0.000 1.005 79 G CA 0.155 45.180 45.100 -0.125 0.000 0.824 79 G HN 0.778 nan 8.290 nan 0.000 0.489 80 G N -0.254 108.441 108.800 -0.174 0.000 2.911 80 G HA2 0.543 4.468 3.960 -0.058 0.000 0.299 80 G HA3 0.543 4.468 3.960 -0.058 0.000 0.299 80 G C -1.148 173.664 174.900 -0.146 0.000 1.283 80 G CA -0.610 44.413 45.100 -0.127 0.000 0.805 80 G HN 0.062 nan 8.290 nan 0.000 0.548 81 N N -1.086 117.559 118.700 -0.093 0.000 3.184 81 N HA 0.489 5.195 4.740 -0.058 0.000 0.353 81 N C 0.513 175.990 175.510 -0.054 0.000 1.441 81 N CA 0.053 53.052 53.050 -0.084 0.000 0.723 81 N CB 0.130 38.588 38.487 -0.048 0.000 1.547 81 N HN 0.767 nan 8.380 nan 0.000 0.624 82 G N -1.126 107.659 108.800 -0.026 0.000 2.224 82 G HA2 0.297 4.223 3.960 -0.058 0.000 0.239 82 G HA3 0.297 4.223 3.960 -0.058 0.000 0.239 82 G C 0.946 175.868 174.900 0.037 0.000 1.240 82 G CA 0.637 45.743 45.100 0.010 0.000 0.896 82 G HN 0.902 nan 8.290 nan 0.000 0.496 83 G N 1.447 110.288 108.800 0.067 0.000 2.225 83 G HA2 -0.248 3.677 3.960 -0.058 0.000 0.267 83 G HA3 -0.248 3.677 3.960 -0.058 0.000 0.267 83 G C 0.821 175.810 174.900 0.149 0.000 1.024 83 G CA 0.890 46.049 45.100 0.097 0.000 0.784 83 G HN 1.138 nan 8.290 nan 0.000 0.507 84 T N -0.365 114.268 114.554 0.133 0.000 3.044 84 T HA 0.367 4.682 4.350 -0.058 0.000 0.260 84 T C 0.756 175.514 174.700 0.095 0.000 1.019 84 T CA 0.993 63.191 62.100 0.163 0.000 0.921 84 T CB 0.853 69.754 68.868 0.054 0.000 1.053 84 T HN 0.357 nan 8.240 nan 0.000 0.533 85 T N 1.231 115.874 114.554 0.148 0.000 2.893 85 T HA 0.569 4.884 4.350 -0.058 0.000 0.291 85 T C -2.108 172.742 174.700 0.250 0.000 1.028 85 T CA -0.449 61.750 62.100 0.165 0.000 0.995 85 T CB 1.645 70.680 68.868 0.278 0.000 1.051 85 T HN 0.122 nan 8.240 nan 0.000 0.470 86 Y N 3.114 123.431 120.300 0.029 0.000 2.475 86 Y HA 0.337 4.849 4.550 -0.064 0.000 0.343 86 Y C -0.841 175.113 175.900 0.089 0.000 1.068 86 Y CA -1.466 56.656 58.100 0.036 0.000 1.307 86 Y CB -0.087 38.492 38.460 0.198 0.000 1.097 86 Y HN 0.870 nan 8.280 nan 0.000 0.530 87 Y N 4.285 124.439 120.300 -0.243 0.000 3.234 87 Y HA -0.289 4.223 4.550 -0.063 0.000 0.207 87 Y C -1.795 173.895 175.900 -0.349 0.000 1.316 87 Y CA 0.142 58.063 58.100 -0.298 0.000 1.309 87 Y CB -1.104 37.208 38.460 -0.247 0.000 1.408 87 Y HN 0.475 nan 8.280 nan 0.000 0.544 88 P HA -0.342 nan 4.420 nan 0.000 0.214 88 P C 1.647 178.711 177.300 -0.393 0.000 1.169 88 P CA 2.743 65.649 63.100 -0.324 0.000 0.908 88 P CB 0.054 31.565 31.700 -0.316 0.000 0.791 89 A N -0.448 122.048 122.820 -0.539 0.000 1.933 89 A HA -0.258 4.028 4.320 -0.058 0.000 0.218 89 A C 2.343 179.888 177.584 -0.065 0.000 1.175 89 A CA 1.910 53.762 52.037 -0.309 0.000 0.628 89 A CB -1.328 17.499 19.000 -0.288 0.000 0.814 89 A HN 0.257 nan 8.150 nan 0.000 0.444 90 E N -0.237 119.920 120.200 -0.071 0.000 2.051 90 E HA -0.257 4.058 4.350 -0.058 0.000 0.192 90 E C 2.035 178.588 176.600 -0.079 0.000 0.991 90 E CA 1.409 57.844 56.400 0.058 0.000 0.799 90 E CB -0.207 29.591 29.700 0.164 0.000 0.748 90 E HN 0.756 nan 8.360 nan 0.000 0.449 91 E N 0.577 120.581 120.200 -0.325 0.000 2.072 91 E HA -0.186 4.130 4.350 -0.058 0.000 0.191 91 E C 2.370 178.828 176.600 -0.237 0.000 0.985 91 E CA 0.715 56.808 56.400 -0.511 0.000 0.801 91 E CB -0.192 28.928 29.700 -0.966 0.000 0.750 91 E HN 0.355 nan 8.360 nan 0.000 0.452 92 L N 0.845 121.930 121.223 -0.230 0.000 2.137 92 L HA -0.134 4.171 4.340 -0.058 0.000 0.213 92 L C 1.226 178.035 176.870 -0.101 0.000 1.085 92 L CA 0.762 55.470 54.840 -0.220 0.000 0.760 92 L CB -0.008 41.740 42.059 -0.517 0.000 0.893 92 L HN 0.273 nan 8.230 nan 0.000 0.434 93 L N 0.410 121.628 121.223 -0.009 0.000 2.466 93 L HA -0.005 4.301 4.340 -0.058 0.000 0.248 93 L C 1.316 178.174 176.870 -0.020 0.000 1.240 93 L CA -0.082 54.795 54.840 0.062 0.000 1.180 93 L CB 0.619 42.726 42.059 0.080 0.000 1.413 93 L HN 0.343 nan 8.230 nan 0.000 0.406 94 Q N 1.592 121.416 119.800 0.040 0.000 2.029 94 Q HA -0.197 4.108 4.340 -0.058 0.000 0.209 94 Q C -0.458 175.586 176.000 0.075 0.000 0.999 94 Q CA 2.354 58.203 55.803 0.076 0.000 0.857 94 Q CB 0.308 29.111 28.738 0.108 0.000 0.926 94 Q HN 0.836 nan 8.270 nan 0.000 0.415 95 D N -2.644 117.797 120.400 0.067 0.000 2.655 95 D HA 0.527 5.132 4.640 -0.058 0.000 0.229 95 D C -1.550 174.778 176.300 0.047 0.000 1.229 95 D CA -0.838 53.153 54.000 -0.015 0.000 0.807 95 D CB 1.966 42.724 40.800 -0.070 0.000 1.514 95 D HN -0.028 nan 8.370 nan 0.000 0.444 96 V N -0.138 119.789 119.914 0.023 0.000 2.623 96 V HA 0.516 4.601 4.120 -0.058 0.000 0.304 96 V C -0.791 175.357 176.094 0.089 0.000 1.054 96 V CA -0.745 61.612 62.300 0.095 0.000 0.882 96 V CB 1.630 33.639 31.823 0.311 0.000 1.002 96 V HN 0.697 nan 8.190 nan 0.000 0.424 97 E N 3.743 123.923 120.200 -0.033 0.000 2.165 97 E HA 0.464 4.779 4.350 -0.058 0.000 0.266 97 E C -1.456 175.030 176.600 -0.191 0.000 0.889 97 E CA -0.664 55.705 56.400 -0.052 0.000 0.756 97 E CB 1.787 31.469 29.700 -0.031 0.000 1.131 97 E HN 0.586 nan 8.360 nan 0.000 0.411 98 L N 4.832 125.809 121.223 -0.410 0.000 2.264 98 L HA 0.450 4.755 4.340 -0.058 0.000 0.289 98 L C -0.804 175.926 176.870 -0.234 0.000 1.044 98 L CA 0.069 54.560 54.840 -0.582 0.000 0.807 98 L CB 1.056 42.374 42.059 -1.234 0.000 1.192 98 L HN 0.780 nan 8.230 nan 0.000 0.425 99 E N 5.780 125.897 120.200 -0.138 0.000 2.293 99 E HA 0.522 4.837 4.350 -0.058 0.000 0.270 99 E C -1.735 174.822 176.600 -0.072 0.000 0.879 99 E CA -0.696 55.673 56.400 -0.052 0.000 0.756 99 E CB 2.432 32.171 29.700 0.066 0.000 1.208 99 E HN 0.671 nan 8.360 nan 0.000 0.428 100 I N 2.648 123.174 120.570 -0.073 0.000 2.498 100 I HA 0.338 4.473 4.170 -0.058 0.000 0.290 100 I C 0.731 176.716 176.117 -0.220 0.000 1.032 100 I CA -0.596 60.644 61.300 -0.100 0.000 1.073 100 I CB 2.024 39.999 38.000 -0.042 0.000 1.251 100 I HN 0.932 nan 8.210 nan 0.000 0.426 101 G N 4.187 112.804 108.800 -0.304 0.000 2.379 101 G HA2 -0.158 3.767 3.960 -0.058 0.000 0.297 101 G HA3 -0.158 3.767 3.960 -0.058 0.000 0.297 101 G C 1.039 175.726 174.900 -0.355 0.000 1.004 101 G CA 0.908 45.632 45.100 -0.627 0.000 0.921 101 G HN 1.548 nan 8.290 nan 0.000 0.511 102 G N -1.872 106.832 108.800 -0.159 0.000 2.234 102 G HA2 -0.312 3.614 3.960 -0.058 0.000 0.260 102 G HA3 -0.312 3.614 3.960 -0.058 0.000 0.260 102 G C 0.405 175.263 174.900 -0.070 0.000 0.987 102 G CA 1.184 46.238 45.100 -0.078 0.000 0.625 102 G HN 1.216 nan 8.290 nan 0.000 0.532 103 Q N 0.131 119.870 119.800 -0.101 0.000 2.235 103 Q HA 0.523 4.829 4.340 -0.058 0.000 0.250 103 Q C 0.456 176.431 176.000 -0.043 0.000 0.909 103 Q CA -0.888 54.877 55.803 -0.063 0.000 0.910 103 Q CB 0.731 29.431 28.738 -0.064 0.000 1.223 103 Q HN 0.373 nan 8.270 nan 0.000 0.432 104 R N 4.626 125.110 120.500 -0.028 0.000 2.248 104 R HA 0.111 4.416 4.340 -0.058 0.000 0.337 104 R C 0.353 176.648 176.300 -0.008 0.000 1.106 104 R CA 0.112 56.199 56.100 -0.023 0.000 0.959 104 R CB -0.071 30.216 30.300 -0.021 0.000 1.075 104 R HN 0.653 nan 8.270 nan 0.000 0.480 105 I N 0.925 121.486 120.570 -0.015 0.000 2.286 105 I HA 0.082 4.217 4.170 -0.058 0.000 0.245 105 I C 0.263 176.405 176.117 0.041 0.000 1.104 105 I CA 1.052 62.361 61.300 0.015 0.000 1.397 105 I CB -0.930 37.109 38.000 0.064 0.000 1.072 105 I HN 0.666 nan 8.210 nan 0.000 0.417 106 D N -0.303 120.106 120.400 0.015 0.000 2.685 106 D HA 0.291 4.897 4.640 -0.058 0.000 0.236 106 D C -1.177 175.180 176.300 0.095 0.000 1.233 106 D CA -0.529 53.530 54.000 0.098 0.000 0.760 106 D CB 2.106 43.042 40.800 0.227 0.000 1.410 106 D HN -0.079 nan 8.370 nan 0.000 0.439 107 K N 1.771 122.268 120.400 0.162 0.000 2.535 107 K HA 0.476 4.761 4.320 -0.058 0.000 0.250 107 K C -1.360 175.324 176.600 0.140 0.000 0.948 107 K CA -0.573 55.766 56.287 0.086 0.000 0.796 107 K CB 0.992 33.474 32.500 -0.030 0.000 1.216 107 K HN 0.381 nan 8.250 nan 0.000 0.432 108 H N 1.331 120.386 119.070 -0.024 0.000 2.676 108 H HA 0.495 5.017 4.556 -0.057 0.000 0.352 108 H C -0.945 174.226 175.328 -0.261 0.000 1.193 108 H CA -0.346 55.717 56.048 0.025 0.000 1.243 108 H CB 0.857 30.794 29.762 0.293 0.000 1.751 108 H HN 0.456 nan 8.280 nan 0.000 0.567 109 Y N -0.832 119.681 120.300 0.355 0.000 2.665 109 Y HA 0.169 4.684 4.550 -0.059 0.000 0.336 109 Y C 1.546 177.483 175.900 0.062 0.000 1.085 109 Y CA -0.932 57.257 58.100 0.149 0.000 1.096 109 Y CB 0.690 39.184 38.460 0.058 0.000 1.301 109 Y HN 0.449 nan 8.280 nan 0.000 0.493 110 N N 0.918 119.744 118.700 0.209 0.000 1.997 110 N HA -0.241 4.465 4.740 -0.058 0.000 0.198 110 N C 1.362 177.043 175.510 0.286 0.000 1.063 110 N CA 2.327 55.478 53.050 0.168 0.000 0.860 110 N CB -0.424 38.246 38.487 0.305 0.000 1.063 110 N HN 0.957 nan 8.380 nan 0.000 0.424 111 D N 0.259 120.835 120.400 0.294 0.000 2.172 111 D HA -0.201 4.404 4.640 -0.058 0.000 0.196 111 D C 1.910 178.336 176.300 0.209 0.000 0.999 111 D CA 1.232 55.369 54.000 0.229 0.000 0.856 111 D CB -0.302 40.666 40.800 0.281 0.000 0.934 111 D HN 0.515 nan 8.370 nan 0.000 0.453 112 W N -0.059 121.262 121.300 0.035 0.000 2.332 112 W HA -0.313 4.316 4.660 -0.052 0.000 0.321 112 W C 1.628 178.184 176.519 0.062 0.000 1.219 112 W CA 0.752 57.983 57.345 -0.191 0.000 1.277 112 W CB -0.561 28.921 29.460 0.036 0.000 1.161 112 W HN -0.043 nan 8.180 nan 0.000 0.476 113 F N 1.096 120.849 119.950 -0.328 0.000 2.120 113 F HA -0.255 4.237 4.527 -0.058 0.000 0.300 113 F C 2.705 178.312 175.800 -0.320 0.000 1.095 113 F CA 2.224 59.986 58.000 -0.396 0.000 1.249 113 F CB -1.622 37.332 39.000 -0.076 0.000 0.995 113 F HN -0.084 nan 8.300 nan 0.000 0.480 114 R N 0.049 120.572 120.500 0.039 0.000 2.070 114 R HA -0.130 4.175 4.340 -0.058 0.000 0.233 114 R C 2.225 178.441 176.300 -0.140 0.000 1.137 114 R CA 2.246 58.306 56.100 -0.066 0.000 0.945 114 R CB -1.073 29.207 30.300 -0.033 0.000 0.845 114 R HN 0.168 nan 8.270 nan 0.000 0.430 115 T N -0.040 114.411 114.554 -0.173 0.000 2.759 115 T HA -0.193 4.122 4.350 -0.058 0.000 0.269 115 T C 1.327 175.754 174.700 -0.455 0.000 1.042 115 T CA 1.595 63.520 62.100 -0.291 0.000 1.140 115 T CB -0.490 68.211 68.868 -0.278 0.000 0.864 115 T HN 0.385 nan 8.240 nan 0.000 0.455 116 Y N 1.871 121.637 120.300 -0.889 0.000 2.242 116 Y HA -0.127 4.391 4.550 -0.054 0.000 0.291 116 Y C 2.163 177.773 175.900 -0.484 0.000 1.137 116 Y CA 1.567 59.162 58.100 -0.841 0.000 1.181 116 Y CB -0.430 37.250 38.460 -1.300 0.000 0.989 116 Y HN 0.181 nan 8.280 nan 0.000 0.527 117 D N -0.109 119.997 120.400 -0.490 0.000 2.117 117 D HA -0.156 4.449 4.640 -0.058 0.000 0.198 117 D C 2.178 178.246 176.300 -0.386 0.000 0.982 117 D CA 1.446 55.155 54.000 -0.485 0.000 0.828 117 D CB -0.312 40.254 40.800 -0.390 0.000 0.967 117 D HN 0.408 nan 8.370 nan 0.000 0.464 118 A N -0.473 122.159 122.820 -0.313 0.000 2.015 118 A HA -0.010 4.275 4.320 -0.058 0.000 0.219 118 A C 2.183 179.561 177.584 -0.343 0.000 1.163 118 A CA 0.850 52.748 52.037 -0.232 0.000 0.646 118 A CB -0.362 18.546 19.000 -0.154 0.000 0.806 118 A HN 0.359 nan 8.150 nan 0.000 0.448 119 L N -3.114 117.788 121.223 -0.534 0.000 2.347 119 L HA 0.178 4.484 4.340 -0.058 0.000 0.196 119 L C 1.830 178.123 176.870 -0.961 0.000 1.072 119 L CA 0.634 54.994 54.840 -0.800 0.000 0.817 119 L CB -0.105 41.308 42.059 -1.077 0.000 1.029 119 L HN 0.397 nan 8.230 nan 0.000 0.478 120 F N -0.651 118.902 119.950 -0.663 0.000 2.746 120 F HA 0.199 4.692 4.527 -0.057 0.000 0.297 120 F C 1.301 176.756 175.800 -0.576 0.000 1.113 120 F CA -0.341 57.271 58.000 -0.647 0.000 1.367 120 F CB 0.164 38.694 39.000 -0.784 0.000 1.111 120 F HN -0.119 nan 8.300 nan 0.000 0.590 121 R N 1.774 121.995 120.500 -0.465 0.000 2.536 121 R HA 0.698 5.003 4.340 -0.058 0.000 0.279 121 R C -0.562 175.622 176.300 -0.193 0.000 1.001 121 R CA -0.367 55.547 56.100 -0.311 0.000 1.027 121 R CB 0.971 31.052 30.300 -0.364 0.000 1.096 121 R HN 0.192 nan 8.270 nan 0.000 0.502 122 M N 0.190 119.727 119.600 -0.105 0.000 2.833 122 M HA 0.416 4.862 4.480 -0.058 0.000 0.270 122 M C -0.813 175.485 176.300 -0.004 0.000 1.209 122 M CA -0.951 54.315 55.300 -0.057 0.000 0.826 122 M CB 1.660 34.209 32.600 -0.085 0.000 1.657 122 M HN 0.768 nan 8.290 nan 0.000 0.492 123 N N 0.040 118.747 118.700 0.011 0.000 1.249 123 N HA -0.250 4.455 4.740 -0.058 0.000 0.100 123 N C -0.237 175.324 175.510 0.084 0.000 0.804 123 N CA 1.670 54.738 53.050 0.030 0.000 0.834 123 N CB -0.980 37.509 38.487 0.003 0.000 0.912 123 N HN 0.901 nan 8.380 nan 0.000 0.683 124 D N -0.259 120.190 120.400 0.082 0.000 2.149 124 D HA -0.158 4.448 4.640 -0.058 0.000 0.194 124 D C 1.424 177.819 176.300 0.157 0.000 1.001 124 D CA 1.805 55.891 54.000 0.144 0.000 0.849 124 D CB -0.664 40.195 40.800 0.099 0.000 0.939 124 D HN 0.516 nan 8.370 nan 0.000 0.449 125 D N 0.166 120.620 120.400 0.090 0.000 2.106 125 D HA -0.196 4.410 4.640 -0.058 0.000 0.191 125 D C 2.024 178.389 176.300 0.108 0.000 0.997 125 D CA 1.346 55.389 54.000 0.071 0.000 0.834 125 D CB 0.010 40.825 40.800 0.025 0.000 0.956 125 D HN 0.053 nan 8.370 nan 0.000 0.448 126 R N -1.418 119.147 120.500 0.107 0.000 2.081 126 R HA -0.223 4.082 4.340 -0.058 0.000 0.235 126 R C 2.340 178.802 176.300 0.269 0.000 1.131 126 R CA 1.407 57.596 56.100 0.149 0.000 0.960 126 R CB -0.632 29.729 30.300 0.102 0.000 0.856 126 R HN 0.347 nan 8.270 nan 0.000 0.436 127 Y N 1.686 122.062 120.300 0.127 0.000 2.145 127 Y HA -0.241 4.325 4.550 0.026 0.000 0.286 127 Y C 2.008 177.979 175.900 0.118 0.000 1.145 127 Y CA 2.063 60.236 58.100 0.122 0.000 1.148 127 Y CB -0.763 37.745 38.460 0.080 0.000 0.981 127 Y HN 0.206 nan 8.280 nan 0.000 0.507 128 N N -1.187 117.498 118.700 -0.025 0.000 2.149 128 N HA -0.304 4.401 4.740 -0.058 0.000 0.188 128 N C 1.994 177.463 175.510 -0.069 0.000 1.019 128 N CA 1.388 54.360 53.050 -0.129 0.000 0.857 128 N CB -0.534 37.947 38.487 -0.010 0.000 0.997 128 N HN 0.541 nan 8.380 nan 0.000 0.426 129 Y N 1.649 121.920 120.300 -0.048 0.000 2.274 129 Y HA -0.089 4.422 4.550 -0.064 0.000 0.290 129 Y C 2.482 178.412 175.900 0.050 0.000 1.145 129 Y CA 1.306 59.410 58.100 0.007 0.000 1.203 129 Y CB -0.253 38.224 38.460 0.029 0.000 0.984 129 Y HN -0.042 nan 8.280 nan 0.000 0.533 130 R N 0.135 120.626 120.500 -0.014 0.000 2.193 130 R HA -0.021 4.284 4.340 -0.058 0.000 0.213 130 R C 2.122 178.303 176.300 -0.199 0.000 1.055 130 R CA 0.656 56.719 56.100 -0.061 0.000 0.995 130 R CB -0.027 30.319 30.300 0.075 0.000 0.893 130 R HN 0.326 nan 8.270 nan 0.000 0.459 131 R N -0.463 119.874 120.500 -0.271 0.000 2.148 131 R HA 0.023 4.328 4.340 -0.058 0.000 0.223 131 R C 1.938 178.171 176.300 -0.113 0.000 1.088 131 R CA 1.242 57.200 56.100 -0.238 0.000 0.985 131 R CB 0.013 30.119 30.300 -0.323 0.000 0.880 131 R HN 0.244 nan 8.270 nan 0.000 0.451 132 M N -0.843 118.689 119.600 -0.113 0.000 2.506 132 M HA 0.004 4.449 4.480 -0.058 0.000 0.260 132 M C 0.930 177.271 176.300 0.068 0.000 1.104 132 M CA 1.134 56.442 55.300 0.013 0.000 1.112 132 M CB 0.576 33.162 32.600 -0.023 0.000 1.401 132 M HN -0.009 nan 8.290 nan 0.000 0.473 133 T N -0.647 113.839 114.554 -0.113 0.000 2.975 133 T HA 0.099 4.414 4.350 -0.058 0.000 0.257 133 T C -0.170 174.282 174.700 -0.414 0.000 1.003 133 T CA -0.023 61.950 62.100 -0.212 0.000 0.932 133 T CB 0.239 68.921 68.868 -0.310 0.000 1.087 133 T HN 0.451 nan 8.240 nan 0.000 0.512 134 D N -1.050 119.211 120.400 -0.231 0.000 2.725 134 D HA 0.039 4.644 4.640 -0.058 0.000 0.292 134 D C -1.389 174.907 176.300 -0.007 0.000 1.288 134 D CA -0.923 52.903 54.000 -0.291 0.000 0.784 134 D CB 0.129 40.744 40.800 -0.308 0.000 1.308 134 D HN 0.006 nan 8.370 nan 0.000 0.429 135 W N 0.850 122.238 121.300 0.147 0.000 2.253 135 W HA 0.361 4.984 4.660 -0.062 0.000 0.322 135 W C 1.135 177.683 176.519 0.049 0.000 1.342 135 W CA -0.512 56.904 57.345 0.118 0.000 1.218 135 W CB 1.214 30.740 29.460 0.111 0.000 1.205 135 W HN 0.359 nan 8.180 nan 0.000 0.551 136 V N -0.278 119.782 119.914 0.244 0.000 3.330 136 V HA 0.205 4.291 4.120 -0.058 0.000 0.309 136 V C 0.280 176.487 176.094 0.189 0.000 1.481 136 V CA 0.019 62.433 62.300 0.189 0.000 1.068 136 V CB -0.138 31.778 31.823 0.155 0.000 0.935 136 V HN 0.558 nan 8.190 nan 0.000 0.453 137 N N 2.653 121.467 118.700 0.191 0.000 2.401 137 N HA 0.205 4.910 4.740 -0.058 0.000 0.264 137 N C -0.041 175.540 175.510 0.118 0.000 1.238 137 N CA 0.154 53.291 53.050 0.146 0.000 0.889 137 N CB 0.262 38.828 38.487 0.133 0.000 1.196 137 N HN 0.514 nan 8.380 nan 0.000 0.511 138 N N 1.098 119.867 118.700 0.115 0.000 2.681 138 N HA -0.171 4.535 4.740 -0.058 0.000 0.250 138 N C -0.129 175.399 175.510 0.031 0.000 1.133 138 N CA 0.959 54.050 53.050 0.068 0.000 0.732 138 N CB -1.009 37.509 38.487 0.051 0.000 1.107 138 N HN 0.569 nan 8.380 nan 0.000 0.559 139 E N 0.708 120.932 120.200 0.039 0.000 2.485 139 E HA 0.066 4.381 4.350 -0.058 0.000 0.266 139 E C 1.020 177.543 176.600 -0.129 0.000 1.090 139 E CA 0.336 56.716 56.400 -0.033 0.000 0.987 139 E CB 0.977 30.662 29.700 -0.024 0.000 0.974 139 E HN 0.338 nan 8.360 nan 0.000 0.455 140 L N 0.107 121.252 121.223 -0.129 0.000 2.578 140 L HA 0.321 4.627 4.340 -0.058 0.000 0.259 140 L C 0.311 177.067 176.870 -0.191 0.000 1.082 140 L CA -1.471 53.288 54.840 -0.136 0.000 0.843 140 L CB 0.690 42.703 42.059 -0.076 0.000 1.535 140 L HN 0.264 nan 8.230 nan 0.000 0.510 141 V N 0.748 120.575 119.914 -0.144 0.000 2.788 141 V HA 0.133 4.218 4.120 -0.058 0.000 0.307 141 V C 1.184 177.210 176.094 -0.114 0.000 1.069 141 V CA 1.391 63.606 62.300 -0.140 0.000 1.173 141 V CB 0.270 32.038 31.823 -0.092 0.000 0.925 141 V HN 1.035 nan 8.190 nan 0.000 0.492 142 G N 3.032 111.767 108.800 -0.108 0.000 2.179 142 G HA2 -0.153 3.773 3.960 -0.058 0.000 0.260 142 G HA3 -0.153 3.773 3.960 -0.058 0.000 0.260 142 G C 0.442 175.322 174.900 -0.034 0.000 0.977 142 G CA 0.209 45.276 45.100 -0.054 0.000 0.641 142 G HN 1.693 nan 8.290 nan 0.000 0.533 143 A N 0.303 123.068 122.820 -0.091 0.000 2.491 143 A HA 0.575 4.860 4.320 -0.058 0.000 0.261 143 A C 0.508 178.193 177.584 0.169 0.000 1.101 143 A CA 0.912 52.943 52.037 -0.010 0.000 0.772 143 A CB 0.383 19.311 19.000 -0.120 0.000 1.043 143 A HN 0.696 nan 8.150 nan 0.000 0.501 144 Q N 2.486 122.407 119.800 0.201 0.000 2.325 144 Q HA 0.504 4.810 4.340 -0.058 0.000 0.262 144 Q C -0.723 175.385 176.000 0.180 0.000 0.968 144 Q CA -0.450 55.495 55.803 0.237 0.000 0.877 144 Q CB 0.865 29.676 28.738 0.121 0.000 1.253 144 Q HN 0.760 nan 8.270 nan 0.000 0.448 145 K N 3.262 123.731 120.400 0.115 0.000 2.482 145 K HA 0.439 4.724 4.320 -0.058 0.000 0.257 145 K C -1.424 174.791 176.600 -0.641 0.000 0.969 145 K CA -0.837 55.272 56.287 -0.297 0.000 0.842 145 K CB 2.027 34.214 32.500 -0.522 0.000 1.359 145 K HN 0.590 nan 8.250 nan 0.000 0.441 146 R N 2.945 123.051 120.500 -0.656 0.000 2.346 146 R HA 0.340 4.645 4.340 -0.058 0.000 0.311 146 R C -1.214 174.528 176.300 -0.931 0.000 0.983 146 R CA -0.334 55.387 56.100 -0.632 0.000 0.880 146 R CB 0.484 30.546 30.300 -0.396 0.000 1.100 146 R HN 0.403 nan 8.270 nan 0.000 0.453 147 F N 2.658 122.376 119.950 -0.388 0.000 2.541 147 F HA 0.452 4.942 4.527 -0.061 0.000 0.331 147 F C -0.708 174.755 175.800 -0.563 0.000 1.057 147 F CA -0.753 57.048 58.000 -0.332 0.000 0.975 147 F CB 1.247 40.129 39.000 -0.198 0.000 1.246 147 F HN 0.375 nan 8.300 nan 0.000 0.484 148 Y N 0.412 120.747 120.300 0.057 0.000 2.333 148 Y HA 0.511 5.026 4.550 -0.059 0.000 0.324 148 Y C -0.916 174.981 175.900 -0.006 0.000 1.033 148 Y CA -1.082 57.001 58.100 -0.030 0.000 1.224 148 Y CB 1.614 40.032 38.460 -0.070 0.000 1.120 148 Y HN 0.162 nan 8.280 nan 0.000 0.457 149 V N 6.066 126.043 119.914 0.105 0.000 2.294 149 V HA 0.328 4.413 4.120 -0.058 0.000 0.272 149 V C -2.189 174.015 176.094 0.184 0.000 1.027 149 V CA -2.014 60.389 62.300 0.172 0.000 0.823 149 V CB 0.964 32.903 31.823 0.194 0.000 1.030 149 V HN 0.487 nan 8.190 nan 0.000 0.457 150 P HA 0.231 nan 4.420 nan 0.000 0.276 150 P C -0.244 177.064 177.300 0.012 0.000 1.253 150 P CA -0.103 63.051 63.100 0.091 0.000 0.766 150 P CB 1.168 32.908 31.700 0.067 0.000 0.845 151 L N 4.483 125.721 121.223 0.025 0.000 2.464 151 L HA 0.274 4.580 4.340 -0.058 0.000 0.264 151 L C 1.543 178.232 176.870 -0.301 0.000 1.199 151 L CA -0.316 54.499 54.840 -0.042 0.000 0.818 151 L CB 0.221 42.354 42.059 0.123 0.000 1.102 151 L HN 0.414 nan 8.230 nan 0.000 0.473 152 I N -2.156 118.109 120.570 -0.509 0.000 3.083 152 I HA 0.293 4.428 4.170 -0.058 0.000 0.336 152 I C -0.372 175.484 176.117 -0.435 0.000 1.497 152 I CA -0.449 60.531 61.300 -0.533 0.000 0.936 152 I CB -0.069 37.446 38.000 -0.808 0.000 1.671 152 I HN 0.205 nan 8.210 nan 0.000 0.535 153 F N 1.107 120.841 119.950 -0.359 0.000 2.399 153 F HA 0.336 4.829 4.527 -0.055 0.000 0.313 153 F C 1.736 177.239 175.800 -0.495 0.000 1.202 153 F CA -0.508 57.223 58.000 -0.448 0.000 1.192 153 F CB 0.340 38.855 39.000 -0.809 0.000 1.256 153 F HN 0.209 nan 8.300 nan 0.000 0.558 154 F N 0.574 120.495 119.950 -0.048 0.000 2.032 154 F HA -0.350 4.142 4.527 -0.058 0.000 0.297 154 F C 2.016 177.789 175.800 -0.044 0.000 1.125 154 F CA 1.457 59.448 58.000 -0.014 0.000 1.202 154 F CB -1.944 37.113 39.000 0.095 0.000 0.958 154 F HN 0.335 nan 8.300 nan 0.000 0.491 155 F N 0.561 120.178 119.950 -0.555 0.000 2.408 155 F HA 0.027 4.520 4.527 -0.056 0.000 0.300 155 F C 1.625 177.316 175.800 -0.182 0.000 1.090 155 F CA 0.933 58.761 58.000 -0.287 0.000 1.427 155 F CB -1.472 37.244 39.000 -0.474 0.000 1.070 155 F HN 0.015 nan 8.300 nan 0.000 0.549 156 N N 0.578 118.905 118.700 -0.623 0.000 2.446 156 N HA -0.079 4.627 4.740 -0.058 0.000 0.179 156 N C 1.531 176.940 175.510 -0.168 0.000 1.054 156 N CA 0.768 53.618 53.050 -0.333 0.000 0.905 156 N CB -0.268 37.970 38.487 -0.414 0.000 0.973 156 N HN 0.578 nan 8.380 nan 0.000 0.448 157 Q N -0.190 119.528 119.800 -0.136 0.000 2.376 157 Q HA 0.115 4.420 4.340 -0.058 0.000 0.206 157 Q C -0.140 175.859 176.000 -0.001 0.000 0.921 157 Q CA 0.739 56.504 55.803 -0.065 0.000 0.911 157 Q CB 0.699 29.406 28.738 -0.051 0.000 1.032 157 Q HN 0.158 nan 8.270 nan 0.000 0.510 158 T N 1.124 115.699 114.554 0.036 0.000 3.105 158 T HA 0.174 4.490 4.350 -0.058 0.000 0.321 158 T C -2.402 172.339 174.700 0.067 0.000 1.135 158 T CA -1.041 61.093 62.100 0.057 0.000 1.053 158 T CB 2.426 71.351 68.868 0.095 0.000 1.133 158 T HN -0.147 nan 8.240 nan 0.000 0.463 159 P HA 0.015 nan 4.420 nan 0.000 0.230 159 P C 1.471 178.791 177.300 0.033 0.000 1.158 159 P CA 0.505 63.605 63.100 -0.000 0.000 0.769 159 P CB -0.094 31.567 31.700 -0.065 0.000 0.807 160 G N 0.092 108.935 108.800 0.071 0.000 2.534 160 G HA2 -0.077 3.849 3.960 -0.058 0.000 0.217 160 G HA3 -0.077 3.849 3.960 -0.058 0.000 0.217 160 G C 1.263 176.295 174.900 0.220 0.000 1.128 160 G CA 0.140 45.307 45.100 0.111 0.000 0.784 160 G HN 0.272 nan 8.290 nan 0.000 0.542 161 L N 0.909 122.290 121.223 0.263 0.000 2.965 161 L HA 0.419 4.724 4.340 -0.058 0.000 0.254 161 L C 1.275 178.336 176.870 0.318 0.000 1.220 161 L CA -0.735 54.358 54.840 0.422 0.000 1.023 161 L CB 0.410 42.751 42.059 0.470 0.000 1.355 161 L HN 0.127 nan 8.230 nan 0.000 0.545 162 A N 1.231 124.163 122.820 0.186 0.000 2.591 162 A HA -0.039 4.247 4.320 -0.058 0.000 0.244 162 A C 0.344 177.859 177.584 -0.115 0.000 1.031 162 A CA 0.137 52.189 52.037 0.025 0.000 0.767 162 A CB 0.063 19.023 19.000 -0.067 0.000 0.942 162 A HN 0.270 nan 8.150 nan 0.000 0.514 163 L N 6.282 127.302 121.223 -0.339 0.000 2.456 163 L HA 0.196 4.501 4.340 -0.058 0.000 0.277 163 L C -1.803 174.833 176.870 -0.391 0.000 1.124 163 L CA -1.363 53.173 54.840 -0.506 0.000 0.880 163 L CB 0.978 42.396 42.059 -1.068 0.000 1.192 163 L HN 0.481 nan 8.230 nan 0.000 0.463 164 P HA 0.066 nan 4.420 nan 0.000 0.271 164 P C 0.729 177.970 177.300 -0.098 0.000 1.380 164 P CA -0.179 62.846 63.100 -0.126 0.000 0.992 164 P CB 0.606 32.392 31.700 0.143 0.000 1.230 165 L N 4.201 125.332 121.223 -0.154 0.000 2.072 165 L HA -0.100 4.205 4.340 -0.058 0.000 0.205 165 L C 2.406 179.244 176.870 -0.054 0.000 1.079 165 L CA 1.180 55.954 54.840 -0.109 0.000 0.752 165 L CB -0.700 41.289 42.059 -0.115 0.000 0.906 165 L HN 0.273 nan 8.230 nan 0.000 0.436 166 I N -2.213 118.330 120.570 -0.045 0.000 3.102 166 I HA -0.119 4.016 4.170 -0.058 0.000 0.278 166 I C 1.830 177.981 176.117 0.056 0.000 1.316 166 I CA 1.049 62.347 61.300 -0.002 0.000 1.425 166 I CB -0.552 37.457 38.000 0.015 0.000 1.073 166 I HN 0.113 nan 8.210 nan 0.000 0.503 167 A N 0.791 123.665 122.820 0.091 0.000 2.469 167 A HA 0.492 4.778 4.320 -0.058 0.000 0.245 167 A C 1.358 178.991 177.584 0.081 0.000 1.221 167 A CA -0.247 51.882 52.037 0.153 0.000 0.946 167 A CB 0.153 19.364 19.000 0.350 0.000 1.049 167 A HN 0.427 nan 8.150 nan 0.000 0.529 168 L N 0.391 121.627 121.223 0.022 0.000 3.094 168 L HA 0.135 4.441 4.340 -0.058 0.000 0.254 168 L C 1.751 178.584 176.870 -0.061 0.000 1.298 168 L CA -0.138 54.708 54.840 0.010 0.000 1.050 168 L CB 0.467 42.543 42.059 0.028 0.000 1.420 168 L HN 0.487 nan 8.230 nan 0.000 0.548 169 Q N 1.176 120.876 119.800 -0.167 0.000 2.065 169 Q HA -0.269 4.037 4.340 -0.058 0.000 0.213 169 Q C 1.078 176.789 176.000 -0.481 0.000 1.012 169 Q CA 2.467 58.026 55.803 -0.407 0.000 0.876 169 Q CB -0.276 28.039 28.738 -0.705 0.000 0.954 169 Q HN 0.578 nan 8.270 nan 0.000 0.413 170 Y N -1.156 119.113 120.300 -0.051 0.000 2.461 170 Y HA 0.249 4.765 4.550 -0.058 0.000 0.277 170 Y C -0.032 175.925 175.900 0.095 0.000 1.182 170 Y CA -0.204 57.878 58.100 -0.029 0.000 1.276 170 Y CB 0.253 38.661 38.460 -0.087 0.000 1.087 170 Y HN 0.115 nan 8.280 nan 0.000 0.519 171 H N 0.527 119.631 119.070 0.058 0.000 2.538 171 H HA 0.325 4.847 4.556 -0.058 0.000 0.353 171 H C -0.536 174.783 175.328 -0.014 0.000 1.109 171 H CA -1.947 54.121 56.048 0.034 0.000 1.192 171 H CB 1.227 31.010 29.762 0.034 0.000 1.555 171 H HN 0.238 nan 8.280 nan 0.000 0.518 172 E N 1.200 121.445 120.200 0.075 0.000 2.200 172 E HA 0.464 4.780 4.350 -0.058 0.000 0.283 172 E C -0.874 175.693 176.600 -0.054 0.000 1.015 172 E CA -0.863 55.534 56.400 -0.006 0.000 0.819 172 E CB 1.240 30.931 29.700 -0.015 0.000 1.081 172 E HN 0.109 nan 8.360 nan 0.000 0.397 173 V N 4.190 124.055 119.914 -0.081 0.000 2.364 173 V HA 0.296 4.381 4.120 -0.058 0.000 0.272 173 V C -0.050 175.953 176.094 -0.152 0.000 1.036 173 V CA -0.564 61.661 62.300 -0.124 0.000 0.880 173 V CB 0.346 32.067 31.823 -0.170 0.000 0.991 173 V HN 0.627 nan 8.190 nan 0.000 0.460 174 K N 5.179 125.473 120.400 -0.176 0.000 2.385 174 K HA 0.773 5.058 4.320 -0.058 0.000 0.248 174 K C -1.418 174.981 176.600 -0.335 0.000 0.955 174 K CA -0.806 55.314 56.287 -0.279 0.000 0.816 174 K CB 2.786 35.068 32.500 -0.364 0.000 1.250 174 K HN 0.433 nan 8.250 nan 0.000 0.434 175 L N 2.734 123.679 121.223 -0.463 0.000 2.356 175 L HA 0.455 4.760 4.340 -0.058 0.000 0.277 175 L C -1.383 174.991 176.870 -0.827 0.000 0.996 175 L CA -0.883 53.608 54.840 -0.581 0.000 0.822 175 L CB 0.988 42.728 42.059 -0.530 0.000 1.256 175 L HN 0.550 nan 8.230 nan 0.000 0.413 176 Y N 2.886 122.813 120.300 -0.622 0.000 2.328 176 Y HA 0.496 5.011 4.550 -0.058 0.000 0.333 176 Y C -0.404 175.217 175.900 -0.465 0.000 0.958 176 Y CA -0.482 57.361 58.100 -0.428 0.000 1.167 176 Y CB 1.198 39.539 38.460 -0.199 0.000 1.151 176 Y HN 0.284 nan 8.280 nan 0.000 0.470 177 F N 0.864 120.912 119.950 0.163 0.000 2.425 177 F HA 0.650 5.143 4.527 -0.058 0.000 0.331 177 F C 0.249 176.117 175.800 0.114 0.000 1.085 177 F CA -0.867 57.208 58.000 0.125 0.000 1.028 177 F CB 1.761 40.828 39.000 0.111 0.000 1.177 177 F HN 0.176 nan 8.300 nan 0.000 0.487 178 T N 3.854 118.581 114.554 0.288 0.000 2.906 178 T HA 0.476 4.792 4.350 -0.058 0.000 0.302 178 T C -0.435 174.363 174.700 0.162 0.000 1.002 178 T CA -0.586 61.627 62.100 0.188 0.000 0.988 178 T CB 0.507 69.459 68.868 0.140 0.000 0.972 178 T HN 0.317 nan 8.240 nan 0.000 0.447 179 L N 2.518 123.819 121.223 0.130 0.000 2.371 179 L HA 0.647 4.953 4.340 -0.058 0.000 0.272 179 L C 1.115 178.034 176.870 0.081 0.000 1.124 179 L CA -0.913 53.970 54.840 0.071 0.000 0.816 179 L CB 0.494 42.555 42.059 0.003 0.000 1.129 179 L HN 0.642 nan 8.230 nan 0.000 0.448 180 A N 1.687 124.544 122.820 0.061 0.000 2.448 180 A HA 0.250 4.535 4.320 -0.058 0.000 0.239 180 A C 1.107 178.773 177.584 0.137 0.000 1.080 180 A CA 0.326 52.405 52.037 0.069 0.000 0.779 180 A CB 0.365 19.371 19.000 0.011 0.000 1.026 180 A HN 0.908 nan 8.150 nan 0.000 0.499 181 S N 0.082 115.824 115.700 0.069 0.000 2.456 181 S HA 0.093 4.528 4.470 -0.058 0.000 0.224 181 S C 0.479 175.014 174.600 -0.109 0.000 1.035 181 S CA 0.394 58.633 58.200 0.065 0.000 0.940 181 S CB -0.028 63.187 63.200 0.025 0.000 0.799 181 S HN 0.713 nan 8.310 nan 0.000 0.508 182 Q N 1.356 121.031 119.800 -0.207 0.000 2.347 182 Q HA 0.552 4.858 4.340 -0.058 0.000 0.265 182 Q C -1.852 173.994 176.000 -0.257 0.000 1.024 182 Q CA -0.441 55.128 55.803 -0.390 0.000 0.731 182 Q CB 2.388 30.655 28.738 -0.784 0.000 1.245 182 Q HN 0.168 nan 8.270 nan 0.000 0.472 183 V N 3.010 122.793 119.914 -0.218 0.000 2.311 183 V HA 0.106 4.191 4.120 -0.058 0.000 0.275 183 V C 0.080 176.107 176.094 -0.113 0.000 1.022 183 V CA -0.760 61.454 62.300 -0.143 0.000 0.830 183 V CB 1.123 32.904 31.823 -0.070 0.000 1.012 183 V HN 0.701 nan 8.190 nan 0.000 0.452 184 Q N 4.218 123.936 119.800 -0.136 0.000 2.283 184 Q HA 0.348 4.653 4.340 -0.058 0.000 0.301 184 Q C 1.174 177.074 176.000 -0.167 0.000 1.063 184 Q CA 1.551 57.245 55.803 -0.182 0.000 0.952 184 Q CB 0.471 29.003 28.738 -0.344 0.000 1.166 184 Q HN 1.190 nan 8.270 nan 0.000 0.381 185 G N 1.597 110.305 108.800 -0.153 0.000 2.217 185 G HA2 -0.253 3.673 3.960 -0.058 0.000 0.246 185 G HA3 -0.253 3.673 3.960 -0.058 0.000 0.246 185 G C 0.363 175.220 174.900 -0.071 0.000 0.990 185 G CA 0.221 45.252 45.100 -0.114 0.000 0.627 185 G HN 0.678 nan 8.290 nan 0.000 0.522 186 V N -0.367 119.531 119.914 -0.026 0.000 3.449 186 V HA 0.254 4.340 4.120 -0.058 0.000 0.208 186 V C 1.945 178.025 176.094 -0.023 0.000 1.269 186 V CA 1.578 63.901 62.300 0.039 0.000 1.301 186 V CB 0.212 32.128 31.823 0.156 0.000 1.306 186 V HN 0.255 nan 8.190 nan 0.000 0.531 187 N N -1.455 117.178 118.700 -0.111 0.000 2.278 187 N HA 0.057 4.762 4.740 -0.058 0.000 0.181 187 N C 0.013 175.445 175.510 -0.130 0.000 1.023 187 N CA 1.036 53.924 53.050 -0.270 0.000 0.862 187 N CB 0.179 38.288 38.487 -0.630 0.000 1.003 187 N HN 0.432 nan 8.380 nan 0.000 0.431 188 Y N -1.219 118.940 120.300 -0.234 0.000 2.693 188 Y HA 0.485 5.000 4.550 -0.058 0.000 0.331 188 Y C -0.648 175.160 175.900 -0.154 0.000 1.092 188 Y CA -1.401 56.596 58.100 -0.172 0.000 1.131 188 Y CB 1.135 39.499 38.460 -0.160 0.000 1.318 188 Y HN -0.123 nan 8.280 nan 0.000 0.510 189 N N 0.237 118.976 118.700 0.064 0.000 2.581 189 N HA 0.470 5.175 4.740 -0.058 0.000 0.279 189 N C -0.139 175.414 175.510 0.070 0.000 1.124 189 N CA 0.606 53.659 53.050 0.004 0.000 0.833 189 N CB 0.950 39.433 38.487 -0.006 0.000 1.338 189 N HN 0.979 nan 8.380 nan 0.000 0.533 190 G N 2.282 111.116 108.800 0.057 0.000 2.574 190 G HA2 -0.321 3.605 3.960 -0.058 0.000 0.286 190 G HA3 -0.321 3.605 3.960 -0.058 0.000 0.286 190 G C 0.690 175.663 174.900 0.122 0.000 1.212 190 G CA 0.514 45.679 45.100 0.108 0.000 0.979 190 G HN 1.309 nan 8.290 nan 0.000 0.557 191 S N -0.930 114.849 115.700 0.130 0.000 2.556 191 S HA 0.457 4.892 4.470 -0.058 0.000 0.216 191 S C 0.860 175.634 174.600 0.291 0.000 0.970 191 S CA 1.010 59.316 58.200 0.178 0.000 0.912 191 S CB 0.410 63.664 63.200 0.089 0.000 0.790 191 S HN 1.182 nan 8.310 nan 0.000 0.504 192 S N 3.170 118.976 115.700 0.178 0.000 2.681 192 S HA 0.632 5.068 4.470 -0.058 0.000 0.313 192 S C 0.614 175.146 174.600 -0.113 0.000 1.137 192 S CA -0.522 57.707 58.200 0.047 0.000 1.045 192 S CB 0.105 63.314 63.200 0.016 0.000 1.208 192 S HN 0.714 nan 8.310 nan 0.000 0.523 193 A N 3.787 126.364 122.820 -0.405 0.000 2.615 193 A HA 0.173 4.458 4.320 -0.058 0.000 0.230 193 A C 0.240 177.537 177.584 -0.478 0.000 1.062 193 A CA 0.182 51.616 52.037 -1.004 0.000 0.758 193 A CB -0.183 18.247 19.000 -0.950 0.000 0.995 193 A HN 0.801 nan 8.150 nan 0.000 0.511 194 I N 1.632 121.935 120.570 -0.444 0.000 2.321 194 I HA 0.407 4.543 4.170 -0.058 0.000 0.291 194 I C 0.859 176.863 176.117 -0.189 0.000 0.998 194 I CA -0.282 60.877 61.300 -0.235 0.000 1.227 194 I CB 1.351 39.248 38.000 -0.172 0.000 1.368 194 I HN 0.758 nan 8.210 nan 0.000 0.466 195 A N 4.413 127.152 122.820 -0.134 0.000 2.445 195 A HA 0.497 4.782 4.320 -0.058 0.000 0.242 195 A C 1.324 178.870 177.584 -0.064 0.000 1.075 195 A CA 0.640 52.621 52.037 -0.094 0.000 0.777 195 A CB 0.000 18.958 19.000 -0.071 0.000 1.013 195 A HN 1.217 nan 8.150 nan 0.000 0.493 196 G N 0.455 109.230 108.800 -0.043 0.000 2.245 196 G HA2 0.087 4.013 3.960 -0.058 0.000 0.264 196 G HA3 0.087 4.013 3.960 -0.058 0.000 0.264 196 G C 0.777 175.675 174.900 -0.003 0.000 0.985 196 G CA 0.627 45.715 45.100 -0.019 0.000 0.625 196 G HN 2.370 nan 8.290 nan 0.000 0.536 197 A N 0.468 123.278 122.820 -0.016 0.000 2.583 197 A HA 0.523 4.809 4.320 -0.058 0.000 0.249 197 A C 1.126 178.765 177.584 0.092 0.000 1.035 197 A CA 1.391 53.440 52.037 0.020 0.000 0.777 197 A CB -0.064 18.916 19.000 -0.032 0.000 0.942 197 A HN 2.184 nan 8.150 nan 0.000 0.516 198 A N 3.969 126.857 122.820 0.114 0.000 2.401 198 A HA 0.503 4.789 4.320 -0.058 0.000 0.259 198 A C 0.790 178.481 177.584 0.179 0.000 1.103 198 A CA -0.443 51.665 52.037 0.118 0.000 0.789 198 A CB 0.203 19.255 19.000 0.086 0.000 1.035 198 A HN 1.065 nan 8.150 nan 0.000 0.491 199 Q N 3.058 122.920 119.800 0.103 0.000 2.421 199 Q HA 0.317 4.622 4.340 -0.058 0.000 0.255 199 Q C -2.523 173.369 176.000 -0.179 0.000 1.013 199 Q CA -1.216 54.565 55.803 -0.036 0.000 0.895 199 Q CB -0.037 28.671 28.738 -0.049 0.000 1.271 199 Q HN 0.526 nan 8.270 nan 0.000 0.460 200 P HA 0.196 nan 4.420 nan 0.000 0.276 200 P C -0.786 176.409 177.300 -0.175 0.000 1.252 200 P CA -0.376 62.523 63.100 -0.336 0.000 0.802 200 P CB 0.909 32.241 31.700 -0.613 0.000 1.035 201 T N 1.558 116.083 114.554 -0.047 0.000 2.807 201 T HA 0.544 4.859 4.350 -0.058 0.000 0.279 201 T C -0.203 174.582 174.700 0.141 0.000 0.993 201 T CA -0.372 61.740 62.100 0.020 0.000 0.970 201 T CB 0.325 69.209 68.868 0.026 0.000 0.950 201 T HN 0.382 nan 8.240 nan 0.000 0.441 202 M N 2.836 122.504 119.600 0.114 0.000 2.664 202 M HA 0.754 5.199 4.480 -0.058 0.000 0.314 202 M C -0.981 175.306 176.300 -0.021 0.000 1.200 202 M CA -0.409 54.975 55.300 0.141 0.000 0.916 202 M CB 1.900 34.599 32.600 0.166 0.000 1.717 202 M HN 0.584 nan 8.290 nan 0.000 0.470 203 S N 1.756 117.378 115.700 -0.130 0.000 2.543 203 S HA 0.673 5.109 4.470 -0.058 0.000 0.273 203 S C -1.972 172.556 174.600 -0.119 0.000 1.152 203 S CA -0.632 57.518 58.200 -0.084 0.000 0.910 203 S CB 1.815 65.066 63.200 0.085 0.000 1.105 203 S HN 0.556 nan 8.310 nan 0.000 0.465 204 V N 4.080 123.890 119.914 -0.173 0.000 2.487 204 V HA 0.626 4.711 4.120 -0.058 0.000 0.298 204 V C -1.311 174.684 176.094 -0.165 0.000 1.028 204 V CA -0.448 61.786 62.300 -0.110 0.000 0.860 204 V CB 1.381 33.144 31.823 -0.101 0.000 0.991 204 V HN 0.871 nan 8.190 nan 0.000 0.427 205 W N 3.239 124.540 121.300 0.002 0.000 2.656 205 W HA 0.764 5.391 4.660 -0.056 0.000 0.327 205 W C -0.682 175.875 176.519 0.064 0.000 1.041 205 W CA -0.690 56.686 57.345 0.052 0.000 1.229 205 W CB 2.008 31.500 29.460 0.054 0.000 1.397 205 W HN 0.296 nan 8.180 nan 0.000 0.479 206 V N 2.891 122.974 119.914 0.281 0.000 2.555 206 V HA 0.306 4.392 4.120 -0.058 0.000 0.302 206 V C -0.716 175.462 176.094 0.140 0.000 1.038 206 V CA -0.913 61.452 62.300 0.110 0.000 0.887 206 V CB 1.802 33.551 31.823 -0.123 0.000 0.991 206 V HN 0.317 nan 8.190 nan 0.000 0.434 207 D N 3.079 123.500 120.400 0.036 0.000 2.280 207 D HA 0.453 5.059 4.640 -0.058 0.000 0.243 207 D C -0.864 175.403 176.300 -0.056 0.000 1.129 207 D CA 0.277 54.335 54.000 0.097 0.000 0.848 207 D CB 0.696 41.544 40.800 0.081 0.000 1.107 207 D HN 0.379 nan 8.370 nan 0.000 0.471 208 Y N 1.431 121.731 120.300 0.000 0.000 2.420 208 Y HA 0.492 5.007 4.550 -0.058 0.000 0.334 208 Y C 0.087 175.849 175.900 -0.229 0.000 1.094 208 Y CA -1.049 56.927 58.100 -0.207 0.000 1.126 208 Y CB 1.004 39.220 38.460 -0.407 0.000 1.217 208 Y HN 0.191 nan 8.280 nan 0.000 0.462 209 I N 3.185 123.637 120.570 -0.196 0.000 2.378 209 I HA 0.284 4.420 4.170 -0.058 0.000 0.291 209 I C -1.219 174.732 176.117 -0.276 0.000 0.992 209 I CA -0.958 60.290 61.300 -0.086 0.000 1.154 209 I CB 0.378 38.322 38.000 -0.094 0.000 1.315 209 I HN 0.297 nan 8.210 nan 0.000 0.448 210 F N 6.832 126.855 119.950 0.122 0.000 2.334 210 F HA 0.470 4.963 4.527 -0.058 0.000 0.367 210 F C 0.192 176.053 175.800 0.101 0.000 1.115 210 F CA -0.544 57.504 58.000 0.080 0.000 1.116 210 F CB 0.358 39.395 39.000 0.061 0.000 1.230 210 F HN 0.140 nan 8.300 nan 0.000 0.484 211 L N 1.785 123.097 121.223 0.149 0.000 2.468 211 L HA 0.359 4.665 4.340 -0.058 0.000 0.254 211 L C 0.012 176.978 176.870 0.160 0.000 1.171 211 L CA -0.601 54.325 54.840 0.144 0.000 0.809 211 L CB 0.725 42.808 42.059 0.040 0.000 1.155 211 L HN 0.446 nan 8.230 nan 0.000 0.473 212 D N -1.060 119.434 120.400 0.157 0.000 2.193 212 D HA 0.164 4.769 4.640 -0.058 0.000 0.249 212 D C 0.932 177.301 176.300 0.116 0.000 1.034 212 D CA -0.282 53.795 54.000 0.128 0.000 0.902 212 D CB 1.686 42.559 40.800 0.122 0.000 1.182 212 D HN 0.527 nan 8.370 nan 0.000 0.436 213 T N 1.342 115.952 114.554 0.094 0.000 2.656 213 T HA -0.357 3.958 4.350 -0.058 0.000 0.262 213 T C 1.525 176.283 174.700 0.096 0.000 1.070 213 T CA 2.243 64.394 62.100 0.085 0.000 1.160 213 T CB -0.458 68.449 68.868 0.065 0.000 0.855 213 T HN 0.494 nan 8.240 nan 0.000 0.456 214 Q N 0.852 120.708 119.800 0.094 0.000 2.012 214 Q HA -0.200 4.105 4.340 -0.058 0.000 0.211 214 Q C 2.157 178.233 176.000 0.125 0.000 1.009 214 Q CA 2.608 58.469 55.803 0.096 0.000 0.866 214 Q CB -0.436 28.358 28.738 0.093 0.000 0.945 214 Q HN 0.738 nan 8.270 nan 0.000 0.414 215 E N -1.038 119.261 120.200 0.164 0.000 2.170 215 E HA -0.129 4.186 4.350 -0.058 0.000 0.191 215 E C 2.071 178.870 176.600 0.331 0.000 0.981 215 E CA 0.437 56.985 56.400 0.246 0.000 0.830 215 E CB -0.108 29.760 29.700 0.279 0.000 0.775 215 E HN 0.306 nan 8.360 nan 0.000 0.470 216 R N 0.016 120.651 120.500 0.226 0.000 2.094 216 R HA -0.145 4.161 4.340 -0.058 0.000 0.239 216 R C 2.097 178.530 176.300 0.223 0.000 1.137 216 R CA 2.237 58.456 56.100 0.198 0.000 0.943 216 R CB -0.498 29.874 30.300 0.119 0.000 0.850 216 R HN 0.110 nan 8.270 nan 0.000 0.433 217 T N 0.775 115.427 114.554 0.163 0.000 2.720 217 T HA -0.161 4.155 4.350 -0.058 0.000 0.268 217 T C 1.753 176.536 174.700 0.138 0.000 1.037 217 T CA 1.366 63.543 62.100 0.128 0.000 1.144 217 T CB -0.264 68.658 68.868 0.090 0.000 0.864 217 T HN 0.279 nan 8.240 nan 0.000 0.444 218 R N -0.108 120.481 120.500 0.148 0.000 2.096 218 R HA -0.042 4.263 4.340 -0.058 0.000 0.235 218 R C 2.064 178.442 176.300 0.129 0.000 1.127 218 R CA 1.334 57.491 56.100 0.095 0.000 0.968 218 R CB -0.537 29.799 30.300 0.059 0.000 0.861 218 R HN 0.394 nan 8.270 nan 0.000 0.440 219 F N 0.184 120.235 119.950 0.168 0.000 2.293 219 F HA -0.032 4.460 4.527 -0.058 0.000 0.300 219 F C 2.273 178.265 175.800 0.319 0.000 1.086 219 F CA 1.232 59.395 58.000 0.271 0.000 1.375 219 F CB 0.046 39.106 39.000 0.101 0.000 1.045 219 F HN 0.145 nan 8.300 nan 0.000 0.516 220 A N -1.603 121.405 122.820 0.314 0.000 2.220 220 A HA 0.045 4.331 4.320 -0.058 0.000 0.211 220 A C 2.015 179.656 177.584 0.094 0.000 1.176 220 A CA 0.286 52.436 52.037 0.187 0.000 0.834 220 A CB -0.031 19.047 19.000 0.129 0.000 0.868 220 A HN 0.185 nan 8.150 nan 0.000 0.488 221 Q N -0.193 119.646 119.800 0.066 0.000 2.159 221 Q HA 0.243 4.549 4.340 -0.058 0.000 0.194 221 Q C 0.565 176.511 176.000 -0.091 0.000 0.968 221 Q CA 0.546 56.348 55.803 -0.002 0.000 0.837 221 Q CB -0.251 28.493 28.738 0.010 0.000 0.920 221 Q HN 0.584 nan 8.270 nan 0.000 0.485 222 L N 2.561 123.688 121.223 -0.159 0.000 2.436 222 L HA 0.235 4.541 4.340 -0.058 0.000 0.265 222 L C -2.049 174.462 176.870 -0.598 0.000 1.168 222 L CA -1.820 52.850 54.840 -0.284 0.000 0.815 222 L CB -0.254 41.684 42.059 -0.201 0.000 1.109 222 L HN -0.041 nan 8.230 nan 0.000 0.462 223 P HA 0.154 nan 4.420 nan 0.000 0.272 223 P C -1.020 176.018 177.300 -0.438 0.000 1.223 223 P CA 0.119 63.017 63.100 -0.338 0.000 0.784 223 P CB 0.530 32.135 31.700 -0.157 0.000 0.923 224 H N 0.866 119.933 119.070 -0.004 0.000 2.747 224 H HA 0.486 5.007 4.556 -0.057 0.000 0.371 224 H C -0.379 174.944 175.328 -0.008 0.000 1.161 224 H CA -0.431 55.599 56.048 -0.030 0.000 1.167 224 H CB 1.936 31.772 29.762 0.123 0.000 1.732 224 H HN 0.438 nan 8.280 nan 0.000 0.544 225 E N 1.761 121.947 120.200 -0.023 0.000 2.263 225 E HA 0.290 4.605 4.350 -0.058 0.000 0.268 225 E C -1.269 175.202 176.600 -0.216 0.000 0.884 225 E CA -0.576 55.812 56.400 -0.020 0.000 0.766 225 E CB 2.319 31.998 29.700 -0.034 0.000 1.196 225 E HN 0.373 nan 8.360 nan 0.000 0.416 226 Y N 1.410 121.721 120.300 0.019 0.000 2.393 226 Y HA 0.285 4.801 4.550 -0.058 0.000 0.341 226 Y C -0.222 175.667 175.900 -0.019 0.000 0.988 226 Y CA -0.952 57.153 58.100 0.008 0.000 1.078 226 Y CB 1.469 39.933 38.460 0.006 0.000 1.203 226 Y HN 0.328 nan 8.280 nan 0.000 0.453 227 L N 6.974 128.272 121.223 0.125 0.000 2.287 227 L HA 0.398 4.704 4.340 -0.058 0.000 0.280 227 L C -0.798 176.174 176.870 0.171 0.000 1.055 227 L CA -0.385 54.517 54.840 0.103 0.000 0.863 227 L CB -0.387 41.683 42.059 0.018 0.000 1.245 227 L HN 0.647 nan 8.230 nan 0.000 0.432 228 I N 2.075 122.700 120.570 0.092 0.000 3.100 228 I HA 0.593 4.728 4.170 -0.058 0.000 0.312 228 I C -0.421 175.742 176.117 0.076 0.000 1.063 228 I CA -0.704 60.605 61.300 0.016 0.000 1.031 228 I CB 1.838 39.489 38.000 -0.582 0.000 1.243 228 I HN 0.493 nan 8.210 nan 0.000 0.483 229 E N 1.191 121.419 120.200 0.046 0.000 2.232 229 E HA 0.606 4.922 4.350 -0.058 0.000 0.264 229 E C -1.052 175.551 176.600 0.005 0.000 0.973 229 E CA -0.728 55.624 56.400 -0.079 0.000 0.849 229 E CB 2.057 31.669 29.700 -0.148 0.000 1.198 229 E HN 0.544 nan 8.360 nan 0.000 0.407 230 Q N 0.608 120.373 119.800 -0.059 0.000 2.501 230 Q HA 0.450 4.756 4.340 -0.058 0.000 0.288 230 Q C -1.521 174.450 176.000 -0.049 0.000 1.051 230 Q CA -0.915 54.899 55.803 0.018 0.000 0.788 230 Q CB 2.311 31.037 28.738 -0.020 0.000 1.469 230 Q HN 0.230 nan 8.270 nan 0.000 0.416 231 L N 1.735 122.975 121.223 0.028 0.000 2.322 231 L HA 0.492 4.797 4.340 -0.058 0.000 0.281 231 L C -1.216 175.642 176.870 -0.020 0.000 1.014 231 L CA -0.124 54.644 54.840 -0.121 0.000 0.815 231 L CB 1.664 43.620 42.059 -0.173 0.000 1.247 231 L HN 0.759 nan 8.230 nan 0.000 0.421 232 Q N 3.654 123.387 119.800 -0.111 0.000 2.342 232 Q HA 0.496 4.801 4.340 -0.058 0.000 0.267 232 Q C -1.748 174.315 176.000 0.104 0.000 1.038 232 Q CA -0.545 55.265 55.803 0.013 0.000 0.832 232 Q CB 3.146 31.807 28.738 -0.128 0.000 1.323 232 Q HN 0.507 nan 8.270 nan 0.000 0.448 233 F N 0.375 120.346 119.950 0.035 0.000 2.599 233 F HA 0.610 5.102 4.527 -0.057 0.000 0.311 233 F C -1.381 174.374 175.800 -0.074 0.000 1.076 233 F CA -0.411 57.500 58.000 -0.148 0.000 0.937 233 F CB 2.404 41.194 39.000 -0.348 0.000 1.282 233 F HN 0.355 nan 8.300 nan 0.000 0.460 234 T N 3.563 117.431 114.554 -1.143 0.000 3.348 234 T HA 0.450 4.766 4.350 -0.058 0.000 0.328 234 T C -0.465 173.576 174.700 -1.098 0.000 0.913 234 T CA -0.555 60.927 62.100 -1.030 0.000 1.043 234 T CB 0.954 69.512 68.868 -0.516 0.000 1.021 234 T HN 0.973 nan 8.240 nan 0.000 0.461 235 G N 2.157 110.226 108.800 -1.219 0.000 2.356 235 G HA2 0.530 4.455 3.960 -0.058 0.000 0.300 235 G HA3 0.530 4.455 3.960 -0.058 0.000 0.300 235 G C -0.174 174.575 174.900 -0.252 0.000 1.107 235 G CA -0.244 44.560 45.100 -0.493 0.000 0.960 235 G HN 0.607 nan 8.290 nan 0.000 0.418 236 S N 1.119 116.722 115.700 -0.162 0.000 2.747 236 S HA 0.440 4.876 4.470 -0.058 0.000 0.300 236 S C -0.261 174.325 174.600 -0.024 0.000 1.121 236 S CA -0.790 57.349 58.200 -0.102 0.000 0.995 236 S CB 1.718 64.851 63.200 -0.110 0.000 1.113 236 S HN 0.655 nan 8.310 nan 0.000 0.547 237 E N 1.524 121.721 120.200 -0.004 0.000 2.109 237 E HA 0.261 4.576 4.350 -0.058 0.000 0.278 237 E C -0.882 175.753 176.600 0.059 0.000 0.954 237 E CA -0.401 56.017 56.400 0.029 0.000 0.779 237 E CB 0.916 30.624 29.700 0.014 0.000 1.093 237 E HN 0.365 nan 8.360 nan 0.000 0.401 238 T N 2.535 117.151 114.554 0.103 0.000 2.793 238 T HA 0.131 4.447 4.350 -0.058 0.000 0.289 238 T C 0.451 175.136 174.700 -0.025 0.000 0.956 238 T CA -0.337 61.839 62.100 0.128 0.000 1.177 238 T CB 0.393 69.378 68.868 0.195 0.000 0.897 238 T HN 0.534 nan 8.240 nan 0.000 0.533 239 A N 4.370 127.168 122.820 -0.037 0.000 2.555 239 A HA 0.274 4.560 4.320 -0.058 0.000 0.233 239 A C 0.998 178.458 177.584 -0.206 0.000 1.060 239 A CA -0.226 51.768 52.037 -0.073 0.000 0.759 239 A CB -0.095 18.917 19.000 0.021 0.000 0.995 239 A HN 0.753 nan 8.150 nan 0.000 0.506 240 T N 5.224 119.705 114.554 -0.122 0.000 2.799 240 T HA 0.396 4.711 4.350 -0.058 0.000 0.296 240 T C -1.891 172.721 174.700 -0.146 0.000 0.947 240 T CA -0.171 61.852 62.100 -0.127 0.000 1.141 240 T CB 0.086 68.917 68.868 -0.063 0.000 0.891 240 T HN 0.631 nan 8.240 nan 0.000 0.533 241 P HA 0.394 nan 4.420 nan 0.000 0.286 241 P C -0.750 176.516 177.300 -0.058 0.000 1.261 241 P CA -0.603 62.418 63.100 -0.131 0.000 0.821 241 P CB 1.228 32.821 31.700 -0.178 0.000 1.013 242 S N 0.074 115.761 115.700 -0.022 0.000 2.751 242 S HA 0.672 5.108 4.470 -0.058 0.000 0.310 242 S C 0.713 175.313 174.600 0.000 0.000 1.128 242 S CA -0.433 57.760 58.200 -0.011 0.000 0.931 242 S CB 1.321 64.518 63.200 -0.005 0.000 1.177 242 S HN 0.444 nan 8.310 nan 0.000 0.530 243 A N 0.053 122.873 122.820 0.001 0.000 2.275 243 A HA 0.454 4.739 4.320 -0.058 0.000 0.212 243 A C 0.545 178.133 177.584 0.008 0.000 1.201 243 A CA 0.120 52.160 52.037 0.005 0.000 0.843 243 A CB -0.551 18.451 19.000 0.003 0.000 0.873 243 A HN 0.701 nan 8.150 nan 0.000 0.492 244 T N 0.193 114.752 114.554 0.008 0.000 2.848 244 T HA 0.506 4.822 4.350 -0.058 0.000 0.285 244 T C -0.276 174.431 174.700 0.012 0.000 0.995 244 T CA 0.459 62.565 62.100 0.009 0.000 0.970 244 T CB 1.267 70.139 68.868 0.006 0.000 0.976 244 T HN 0.428 nan 8.240 nan 0.000 0.441 245 T N 2.734 117.297 114.554 0.014 0.000 0.541 245 T HA -0.201 4.114 4.350 -0.058 0.000 0.774 245 T C -0.300 174.417 174.700 0.027 0.000 0.992 245 T CA 0.346 62.457 62.100 0.018 0.000 4.077 245 T CB -0.119 68.758 68.868 0.016 0.000 2.303 245 T HN 0.718 nan 8.240 nan 0.000 0.398 246 Q N 1.933 121.753 119.800 0.033 0.000 2.261 246 Q HA 0.596 4.901 4.340 -0.058 0.000 0.252 246 Q C 0.571 176.612 176.000 0.068 0.000 0.915 246 Q CA -0.207 55.627 55.803 0.051 0.000 0.915 246 Q CB 1.387 30.151 28.738 0.042 0.000 1.204 246 Q HN 0.881 nan 8.270 nan 0.000 0.421 247 A N 2.024 124.914 122.820 0.117 0.000 2.280 247 A HA 0.584 4.870 4.320 -0.058 0.000 0.268 247 A C -0.027 177.670 177.584 0.188 0.000 1.111 247 A CA 0.024 52.155 52.037 0.157 0.000 0.814 247 A CB 0.786 19.895 19.000 0.182 0.000 1.093 247 A HN 0.734 nan 8.150 nan 0.000 0.498 248 S N -0.887 114.918 115.700 0.174 0.000 2.625 248 S HA 0.703 5.138 4.470 -0.058 0.000 0.271 248 S C -1.094 173.576 174.600 0.118 0.000 1.161 248 S CA -0.189 58.060 58.200 0.081 0.000 0.820 248 S CB 1.601 64.811 63.200 0.016 0.000 1.137 248 S HN 1.421 nan 8.310 nan 0.000 0.470 249 Q N 0.653 120.476 119.800 0.039 0.000 2.736 249 Q HA 0.354 4.660 4.340 -0.058 0.000 0.273 249 Q C -2.377 173.607 176.000 -0.026 0.000 0.948 249 Q CA -0.643 55.192 55.803 0.053 0.000 0.854 249 Q CB 1.200 30.049 28.738 0.186 0.000 1.569 249 Q HN 0.831 nan 8.270 nan 0.000 0.405 250 N N 2.811 121.489 118.700 -0.036 0.000 2.346 250 N HA 0.512 5.218 4.740 -0.058 0.000 0.289 250 N C -1.434 174.027 175.510 -0.082 0.000 1.027 250 N CA -0.364 52.639 53.050 -0.078 0.000 0.864 250 N CB 1.593 40.034 38.487 -0.078 0.000 1.370 250 N HN 0.449 nan 8.380 nan 0.000 0.481 251 I N 1.563 122.062 120.570 -0.118 0.000 2.378 251 I HA 0.245 4.381 4.170 -0.058 0.000 0.291 251 I C 0.525 176.548 176.117 -0.156 0.000 0.992 251 I CA -0.610 60.609 61.300 -0.135 0.000 1.154 251 I CB 1.188 39.090 38.000 -0.163 0.000 1.315 251 I HN 0.200 nan 8.210 nan 0.000 0.448 252 R N 6.293 126.702 120.500 -0.151 0.000 2.343 252 R HA 0.331 4.636 4.340 -0.058 0.000 0.326 252 R C -1.110 175.053 176.300 -0.230 0.000 1.055 252 R CA 0.110 56.116 56.100 -0.156 0.000 0.961 252 R CB -0.170 30.050 30.300 -0.133 0.000 0.978 252 R HN 0.571 nan 8.270 nan 0.000 0.443 253 L N 4.462 125.546 121.223 -0.232 0.000 2.315 253 L HA 0.232 4.537 4.340 -0.058 0.000 0.283 253 L C 0.302 176.916 176.870 -0.426 0.000 1.089 253 L CA -0.272 54.313 54.840 -0.424 0.000 0.833 253 L CB 0.660 42.596 42.059 -0.206 0.000 1.170 253 L HN 0.622 nan 8.230 nan 0.000 0.442 254 N N 4.518 122.840 118.700 -0.629 0.000 2.955 254 N HA 0.366 5.072 4.740 -0.058 0.000 0.242 254 N C -1.134 174.169 175.510 -0.345 0.000 1.123 254 N CA -0.097 52.739 53.050 -0.357 0.000 0.949 254 N CB 0.117 38.457 38.487 -0.245 0.000 1.214 254 N HN 0.264 nan 8.380 nan 0.000 0.504 255 F N 0.314 120.286 119.950 0.037 0.000 2.594 255 F HA 0.569 5.062 4.527 -0.057 0.000 0.335 255 F C 0.536 176.369 175.800 0.056 0.000 1.058 255 F CA -1.218 56.757 58.000 -0.041 0.000 0.981 255 F CB 1.730 40.526 39.000 -0.340 0.000 1.289 255 F HN 0.148 nan 8.300 nan 0.000 0.490 256 N N -1.031 117.808 118.700 0.232 0.000 2.774 256 N HA 0.381 5.086 4.740 -0.058 0.000 0.264 256 N C -1.463 174.076 175.510 0.050 0.000 1.415 256 N CA -0.710 52.367 53.050 0.044 0.000 0.815 256 N CB 1.538 39.889 38.487 -0.227 0.000 1.514 256 N HN 0.645 nan 8.380 nan 0.000 0.523 257 H N -2.272 116.853 119.070 0.092 0.000 4.671 257 H HA -0.099 4.422 4.556 -0.058 0.000 0.255 257 H C -2.737 172.628 175.328 0.063 0.000 0.534 257 H CA 0.007 56.076 56.048 0.035 0.000 0.679 257 H CB -1.665 28.112 29.762 0.024 0.000 0.930 257 H HN 0.383 nan 8.280 nan 0.000 0.302 258 P HA 0.066 nan 4.420 nan 0.000 0.264 258 P C -0.343 177.043 177.300 0.143 0.000 1.229 258 P CA 0.599 63.794 63.100 0.157 0.000 0.780 258 P CB 0.340 32.142 31.700 0.171 0.000 0.808 259 T N 4.121 118.738 114.554 0.104 0.000 2.767 259 T HA 0.179 4.495 4.350 -0.058 0.000 0.284 259 T C 1.286 176.080 174.700 0.158 0.000 0.973 259 T CA -0.628 61.474 62.100 0.003 0.000 0.996 259 T CB 1.309 70.085 68.868 -0.152 0.000 0.927 259 T HN 0.266 nan 8.240 nan 0.000 0.456 260 K N 1.886 122.305 120.400 0.032 0.000 2.103 260 K HA 0.038 4.324 4.320 -0.058 0.000 0.204 260 K C 0.131 176.974 176.600 0.405 0.000 1.052 260 K CA 1.158 57.567 56.287 0.203 0.000 0.945 260 K CB 0.010 32.552 32.500 0.070 0.000 0.722 260 K HN 0.783 nan 8.250 nan 0.000 0.443 261 Y N -2.416 118.060 120.300 0.292 0.000 2.741 261 Y HA 0.501 5.018 4.550 -0.055 0.000 0.339 261 Y C -1.756 174.296 175.900 0.254 0.000 1.226 261 Y CA -1.703 56.546 58.100 0.249 0.000 1.072 261 Y CB 0.879 39.446 38.460 0.177 0.000 1.331 261 Y HN -0.297 nan 8.280 nan 0.000 0.453 262 L N 2.135 123.716 121.223 0.596 0.000 2.365 262 L HA 0.976 5.282 4.340 -0.058 0.000 0.273 262 L C -0.684 176.667 176.870 0.803 0.000 1.000 262 L CA -1.227 53.974 54.840 0.601 0.000 0.819 262 L CB 2.077 44.512 42.059 0.627 0.000 1.284 262 L HN 0.982 nan 8.230 nan 0.000 0.418 263 A N 2.873 126.158 122.820 0.774 0.000 2.427 263 A HA 0.800 5.085 4.320 -0.058 0.000 0.298 263 A C -1.786 176.240 177.584 0.738 0.000 1.036 263 A CA -0.413 51.982 52.037 0.597 0.000 0.701 263 A CB 1.168 20.483 19.000 0.525 0.000 1.250 263 A HN 0.790 nan 8.150 nan 0.000 0.412 264 W N 2.185 123.669 121.300 0.308 0.000 3.042 264 W HA 0.773 5.402 4.660 -0.052 0.000 0.342 264 W C -0.845 175.745 176.519 0.118 0.000 1.240 264 W CA -0.437 57.036 57.345 0.213 0.000 1.166 264 W CB 1.045 30.527 29.460 0.036 0.000 1.469 264 W HN 0.901 nan 8.180 nan 0.000 0.579 265 N N -0.296 118.477 118.700 0.122 0.000 2.825 265 N HA 0.593 5.298 4.740 -0.058 0.000 0.253 265 N C -2.170 173.269 175.510 -0.118 0.000 1.426 265 N CA -0.873 52.168 53.050 -0.015 0.000 0.851 265 N CB 2.297 40.552 38.487 -0.388 0.000 1.470 265 N HN 0.401 nan 8.380 nan 0.000 0.517 266 F N 0.997 121.124 119.950 0.294 0.000 2.500 266 F HA 0.395 4.886 4.527 -0.059 0.000 0.349 266 F C 0.114 176.117 175.800 0.339 0.000 1.127 266 F CA -0.782 57.396 58.000 0.297 0.000 0.998 266 F CB 1.232 40.397 39.000 0.276 0.000 1.237 266 F HN 0.502 nan 8.300 nan 0.000 0.439 267 N N 2.204 121.172 118.700 0.447 0.000 2.380 267 N HA 0.257 4.962 4.740 -0.058 0.000 0.290 267 N C -1.534 174.113 175.510 0.228 0.000 1.236 267 N CA -0.731 52.547 53.050 0.381 0.000 0.780 267 N CB 1.944 40.684 38.487 0.421 0.000 1.438 267 N HN 0.672 nan 8.380 nan 0.000 0.491 268 N N 0.914 119.705 118.700 0.152 0.000 2.406 268 N HA 0.220 4.926 4.740 -0.058 0.000 0.251 268 N C -1.784 173.785 175.510 0.098 0.000 1.069 268 N CA -1.850 51.265 53.050 0.108 0.000 0.947 268 N CB 1.191 39.724 38.487 0.077 0.000 1.111 268 N HN 0.342 nan 8.380 nan 0.000 0.497 269 P HA -0.121 nan 4.420 nan 0.000 0.218 269 P C 0.798 178.150 177.300 0.088 0.000 1.146 269 P CA 1.211 64.371 63.100 0.101 0.000 0.813 269 P CB 0.277 32.032 31.700 0.092 0.000 0.778 270 T N -1.483 113.117 114.554 0.076 0.000 2.904 270 T HA -0.015 4.300 4.350 -0.058 0.000 0.267 270 T C 0.759 175.515 174.700 0.094 0.000 1.059 270 T CA 1.031 63.173 62.100 0.069 0.000 1.137 270 T CB -0.453 68.453 68.868 0.062 0.000 0.879 270 T HN 0.103 nan 8.240 nan 0.000 0.467 271 N N 0.697 119.462 118.700 0.108 0.000 2.479 271 N HA 0.237 4.942 4.740 -0.058 0.000 0.261 271 N C 0.043 175.639 175.510 0.144 0.000 0.979 271 N CA -0.452 52.687 53.050 0.148 0.000 0.930 271 N CB 1.399 39.969 38.487 0.138 0.000 1.172 271 N HN 0.071 nan 8.380 nan 0.000 0.499 272 Y N 3.099 123.445 120.300 0.078 0.000 2.003 272 Y HA -0.319 4.195 4.550 -0.060 0.000 0.261 272 Y C 1.992 177.916 175.900 0.039 0.000 1.211 272 Y CA 2.687 60.840 58.100 0.090 0.000 1.098 272 Y CB -0.433 38.111 38.460 0.140 0.000 0.925 272 Y HN 0.596 nan 8.280 nan 0.000 0.498 273 G N -0.728 108.078 108.800 0.009 0.000 2.880 273 G HA2 -0.085 3.841 3.960 -0.058 0.000 0.209 273 G HA3 -0.085 3.841 3.960 -0.058 0.000 0.209 273 G C 0.398 174.952 174.900 -0.577 0.000 1.157 273 G CA -0.046 44.894 45.100 -0.268 0.000 0.779 273 G HN 0.441 nan 8.290 nan 0.000 0.539 274 Q N 0.285 119.900 119.800 -0.308 0.000 2.282 274 Q HA 0.030 4.336 4.340 -0.058 0.000 0.276 274 Q C -0.228 175.685 176.000 -0.146 0.000 1.198 274 Q CA 0.201 55.884 55.803 -0.199 0.000 0.943 274 Q CB -0.009 28.694 28.738 -0.058 0.000 1.275 274 Q HN 0.670 nan 8.270 nan 0.000 0.424 275 Y N 1.501 121.844 120.300 0.072 0.000 2.481 275 Y HA 0.150 4.664 4.550 -0.061 0.000 0.247 275 Y C 0.880 176.865 175.900 0.141 0.000 1.151 275 Y CA -0.466 57.711 58.100 0.129 0.000 1.238 275 Y CB 1.567 40.093 38.460 0.110 0.000 1.179 275 Y HN 0.431 nan 8.280 nan 0.000 0.524 276 T N 0.087 114.758 114.554 0.196 0.000 2.916 276 T HA 0.734 5.049 4.350 -0.058 0.000 0.292 276 T C -0.611 174.135 174.700 0.078 0.000 1.064 276 T CA -0.690 61.491 62.100 0.136 0.000 1.011 276 T CB 1.216 70.135 68.868 0.085 0.000 1.152 276 T HN 0.122 nan 8.240 nan 0.000 0.510 277 A N 3.218 126.077 122.820 0.065 0.000 2.462 277 A HA 0.530 4.815 4.320 -0.058 0.000 0.243 277 A C 0.174 177.764 177.584 0.010 0.000 1.076 277 A CA -0.202 51.857 52.037 0.037 0.000 0.773 277 A CB -0.372 18.648 19.000 0.033 0.000 1.010 277 A HN 0.836 nan 8.150 nan 0.000 0.493 278 L N 1.692 122.913 121.223 -0.003 0.000 2.331 278 L HA 0.529 4.835 4.340 -0.058 0.000 0.278 278 L C 0.648 177.506 176.870 -0.021 0.000 1.106 278 L CA -0.014 54.811 54.840 -0.026 0.000 0.824 278 L CB 0.973 43.010 42.059 -0.038 0.000 1.142 278 L HN 0.864 nan 8.230 nan 0.000 0.443 279 A N 2.899 125.703 122.820 -0.027 0.000 2.564 279 A HA 0.450 4.735 4.320 -0.058 0.000 0.288 279 A C -0.827 176.741 177.584 -0.027 0.000 1.164 279 A CA -0.752 51.273 52.037 -0.020 0.000 0.712 279 A CB 1.322 20.316 19.000 -0.010 0.000 1.303 279 A HN 0.692 nan 8.150 nan 0.000 0.418 280 N N 0.157 118.845 118.700 -0.021 0.000 2.868 280 N HA 0.557 5.263 4.740 -0.058 0.000 0.252 280 N C -1.122 174.377 175.510 -0.018 0.000 1.130 280 N CA 0.176 53.212 53.050 -0.023 0.000 1.026 280 N CB -0.329 38.148 38.487 -0.018 0.000 1.335 280 N HN 0.501 nan 8.380 nan 0.000 0.516 281 I N 1.598 122.155 120.570 -0.022 0.000 2.842 281 I HA 0.310 4.445 4.170 -0.058 0.000 0.297 281 I C -2.365 173.740 176.117 -0.021 0.000 1.380 281 I CA -2.519 58.772 61.300 -0.016 0.000 1.018 281 I CB 2.564 40.558 38.000 -0.009 0.000 1.311 281 I HN 0.225 nan 8.210 nan 0.000 0.439 282 P HA -0.015 nan 4.420 nan 0.000 0.257 282 P C 0.728 178.016 177.300 -0.020 0.000 1.162 282 P CA 1.427 64.519 63.100 -0.015 0.000 0.762 282 P CB 0.198 31.895 31.700 -0.004 0.000 0.753 283 G N 3.324 112.105 108.800 -0.032 0.000 2.205 283 G HA2 -0.336 3.590 3.960 -0.058 0.000 0.261 283 G HA3 -0.336 3.590 3.960 -0.058 0.000 0.261 283 G C 0.978 175.836 174.900 -0.069 0.000 0.980 283 G CA 0.326 45.399 45.100 -0.045 0.000 0.632 283 G HN 0.698 nan 8.290 nan 0.000 0.533 284 A N -0.957 121.826 122.820 -0.062 0.000 2.195 284 A HA 0.610 4.895 4.320 -0.058 0.000 0.210 284 A C 1.421 178.952 177.584 -0.088 0.000 1.165 284 A CA 1.985 53.981 52.037 -0.068 0.000 0.806 284 A CB -0.341 18.634 19.000 -0.042 0.000 0.847 284 A HN 2.175 nan 8.150 nan 0.000 0.482 285 C N -3.830 115.410 119.300 -0.100 0.000 3.295 285 C HA 0.680 5.105 4.460 -0.058 0.000 0.341 285 C C 0.185 175.092 174.990 -0.138 0.000 1.418 285 C CA -0.350 58.594 59.018 -0.122 0.000 1.240 285 C CB 0.684 28.373 27.740 -0.085 0.000 1.562 285 C HN 0.337 nan 8.230 nan 0.000 0.457 286 S N 0.482 116.084 115.700 -0.162 0.000 2.509 286 S HA 0.430 4.865 4.470 -0.058 0.000 0.287 286 S C 1.189 175.737 174.600 -0.087 0.000 1.248 286 S CA 1.435 59.545 58.200 -0.150 0.000 1.089 286 S CB -0.954 62.156 63.200 -0.151 0.000 0.900 286 S HN 2.935 nan 8.310 nan 0.000 0.496 287 G N 3.832 112.590 108.800 -0.070 0.000 2.350 287 G HA2 -0.076 3.849 3.960 -0.058 0.000 0.298 287 G HA3 -0.076 3.849 3.960 -0.058 0.000 0.298 287 G C 0.303 175.179 174.900 -0.039 0.000 1.037 287 G CA 0.060 45.133 45.100 -0.045 0.000 1.074 287 G HN 1.367 nan 8.290 nan 0.000 0.511 288 A N -0.459 122.335 122.820 -0.043 0.000 2.386 288 A HA 0.785 5.070 4.320 -0.058 0.000 0.246 288 A C 2.026 179.597 177.584 -0.023 0.000 1.089 288 A CA 1.034 53.050 52.037 -0.034 0.000 0.790 288 A CB 0.092 19.070 19.000 -0.037 0.000 1.042 288 A HN 2.420 nan 8.150 nan 0.000 0.497 289 G N -0.094 108.695 108.800 -0.018 0.000 2.233 289 G HA2 -0.142 3.784 3.960 -0.058 0.000 0.270 289 G HA3 -0.142 3.784 3.960 -0.058 0.000 0.270 289 G C 0.348 175.240 174.900 -0.012 0.000 1.011 289 G CA 0.993 46.085 45.100 -0.013 0.000 0.762 289 G HN 1.235 nan 8.290 nan 0.000 0.511 290 T N -1.780 112.765 114.554 -0.014 0.000 2.865 290 T HA 0.681 4.997 4.350 -0.058 0.000 0.294 290 T C 1.392 176.084 174.700 -0.013 0.000 1.119 290 T CA 0.291 62.383 62.100 -0.013 0.000 1.007 290 T CB 1.587 70.446 68.868 -0.015 0.000 1.225 290 T HN 0.902 nan 8.240 nan 0.000 0.515 291 A N 0.492 123.306 122.820 -0.011 0.000 2.066 291 A HA 0.315 4.600 4.320 -0.058 0.000 0.218 291 A C 1.984 179.562 177.584 -0.011 0.000 1.157 291 A CA 1.533 53.565 52.037 -0.009 0.000 0.670 291 A CB -0.648 18.347 19.000 -0.007 0.000 0.804 291 A HN 0.842 nan 8.150 nan 0.000 0.453 292 A N -0.594 122.218 122.820 -0.013 0.000 2.307 292 A HA 0.613 4.898 4.320 -0.058 0.000 0.218 292 A C 1.201 178.773 177.584 -0.021 0.000 1.228 292 A CA 0.498 52.526 52.037 -0.015 0.000 0.857 292 A CB -0.872 18.120 19.000 -0.015 0.000 0.897 292 A HN 0.943 nan 8.150 nan 0.000 0.495 293 A N 0.286 123.092 122.820 -0.022 0.000 2.565 293 A HA 0.462 4.747 4.320 -0.058 0.000 0.237 293 A C 0.691 178.258 177.584 -0.028 0.000 1.053 293 A CA 0.936 52.956 52.037 -0.028 0.000 0.755 293 A CB -0.126 18.859 19.000 -0.024 0.000 0.980 293 A HN 0.386 nan 8.150 nan 0.000 0.506 294 T N 0.565 115.096 114.554 -0.038 0.000 2.724 294 T HA 0.607 4.923 4.350 -0.058 0.000 0.274 294 T C 0.308 174.983 174.700 -0.042 0.000 0.984 294 T CA -0.068 62.010 62.100 -0.037 0.000 1.024 294 T CB 1.576 70.419 68.868 -0.042 0.000 1.320 294 T HN 0.679 nan 8.240 nan 0.000 0.555 295 V N -0.116 119.775 119.914 -0.038 0.000 3.777 295 V HA 0.111 4.196 4.120 -0.058 0.000 0.285 295 V C 1.351 177.425 176.094 -0.033 0.000 1.668 295 V CA 0.005 62.283 62.300 -0.037 0.000 1.178 295 V CB 0.666 32.475 31.823 -0.024 0.000 0.962 295 V HN 0.961 nan 8.190 nan 0.000 0.411 296 T N 0.154 114.690 114.554 -0.031 0.000 3.037 296 T HA 0.104 4.420 4.350 -0.058 0.000 0.252 296 T C 0.768 175.453 174.700 -0.025 0.000 1.073 296 T CA 1.007 63.097 62.100 -0.017 0.000 1.091 296 T CB 0.341 69.205 68.868 -0.006 0.000 0.935 296 T HN 0.406 nan 8.240 nan 0.000 0.488 297 T N 4.107 118.624 114.554 -0.062 0.000 2.824 297 T HA 0.459 4.774 4.350 -0.058 0.000 0.282 297 T C -2.742 171.814 174.700 -0.240 0.000 0.993 297 T CA -1.436 60.593 62.100 -0.119 0.000 0.967 297 T CB 2.497 71.303 68.868 -0.104 0.000 0.960 297 T HN -0.020 nan 8.240 nan 0.000 0.441 298 P HA 0.278 nan 4.420 nan 0.000 0.278 298 P C -0.780 176.128 177.300 -0.653 0.000 1.258 298 P CA -0.466 62.386 63.100 -0.413 0.000 0.811 298 P CB 0.883 32.410 31.700 -0.288 0.000 1.063 299 D N 0.619 120.783 120.400 -0.392 0.000 2.558 299 D HA 0.050 4.656 4.640 -0.058 0.000 0.221 299 D C 1.030 177.180 176.300 -0.250 0.000 1.143 299 D CA -0.414 53.405 54.000 -0.302 0.000 1.010 299 D CB -0.927 39.776 40.800 -0.161 0.000 1.068 299 D HN 0.209 nan 8.370 nan 0.000 0.511 300 Y N 1.671 121.921 120.300 -0.083 0.000 2.038 300 Y HA -0.361 4.154 4.550 -0.060 0.000 0.266 300 Y C 2.653 178.499 175.900 -0.091 0.000 1.220 300 Y CA 1.260 59.303 58.100 -0.095 0.000 1.107 300 Y CB -0.718 37.748 38.460 0.010 0.000 0.932 300 Y HN 0.460 nan 8.280 nan 0.000 0.500 301 G N -0.416 108.490 108.800 0.178 0.000 2.532 301 G HA2 -0.265 3.661 3.960 -0.058 0.000 0.222 301 G HA3 -0.265 3.661 3.960 -0.058 0.000 0.222 301 G C 0.729 175.711 174.900 0.137 0.000 1.102 301 G CA 1.466 46.674 45.100 0.181 0.000 0.742 301 G HN 0.402 nan 8.290 nan 0.000 0.577 302 N N -0.558 118.126 118.700 -0.027 0.000 2.622 302 N HA 0.112 4.817 4.740 -0.058 0.000 0.304 302 N C 1.011 176.379 175.510 -0.236 0.000 1.844 302 N CA -0.050 52.966 53.050 -0.057 0.000 0.886 302 N CB 0.611 39.086 38.487 -0.019 0.000 1.366 302 N HN -0.037 nan 8.380 nan 0.000 0.491 303 T N -0.717 113.463 114.554 -0.624 0.000 2.759 303 T HA -0.088 4.227 4.350 -0.058 0.000 0.269 303 T C 1.327 175.843 174.700 -0.306 0.000 1.042 303 T CA 1.323 63.054 62.100 -0.615 0.000 1.140 303 T CB -0.142 68.072 68.868 -1.091 0.000 0.864 303 T HN 0.413 nan 8.240 nan 0.000 0.455 304 G N 0.436 109.152 108.800 -0.141 0.000 2.684 304 G HA2 0.448 4.374 3.960 -0.058 0.000 0.255 304 G HA3 0.448 4.374 3.960 -0.058 0.000 0.255 304 G C -0.590 174.227 174.900 -0.138 0.000 1.219 304 G CA -0.130 44.953 45.100 -0.028 0.000 0.901 304 G HN 0.333 nan 8.290 nan 0.000 0.548 305 T N -1.179 113.234 114.554 -0.235 0.000 3.003 305 T HA 0.184 4.500 4.350 -0.058 0.000 0.354 305 T C -0.478 174.014 174.700 -0.347 0.000 1.651 305 T CA -0.488 61.456 62.100 -0.261 0.000 1.103 305 T CB 1.012 69.821 68.868 -0.099 0.000 1.450 305 T HN 0.456 nan 8.240 nan 0.000 0.484 306 Y N 0.283 120.591 120.300 0.012 0.000 2.458 306 Y HA 0.258 4.766 4.550 -0.071 0.000 0.254 306 Y C 1.621 177.515 175.900 -0.009 0.000 1.120 306 Y CA -0.641 57.454 58.100 -0.009 0.000 1.282 306 Y CB 0.525 38.978 38.460 -0.013 0.000 1.109 306 Y HN 0.464 nan 8.280 nan 0.000 0.526 307 N N 2.365 121.126 118.700 0.102 0.000 2.399 307 N HA -0.110 4.595 4.740 -0.058 0.000 0.284 307 N C 1.155 176.699 175.510 0.056 0.000 1.283 307 N CA 0.361 53.453 53.050 0.070 0.000 0.972 307 N CB 0.480 38.994 38.487 0.045 0.000 1.328 307 N HN 0.265 nan 8.380 nan 0.000 0.486 308 E N 2.973 123.209 120.200 0.060 0.000 2.187 308 E HA -0.297 4.018 4.350 -0.058 0.000 0.199 308 E C 1.340 177.978 176.600 0.064 0.000 1.004 308 E CA 1.530 57.965 56.400 0.059 0.000 0.813 308 E CB -0.043 29.694 29.700 0.060 0.000 0.736 308 E HN 0.687 nan 8.360 nan 0.000 0.468 309 Q N -0.183 119.648 119.800 0.053 0.000 2.248 309 Q HA -0.066 4.240 4.340 -0.058 0.000 0.208 309 Q C 1.521 177.550 176.000 0.049 0.000 0.984 309 Q CA 1.453 57.285 55.803 0.048 0.000 0.875 309 Q CB -0.121 28.639 28.738 0.036 0.000 0.910 309 Q HN 0.479 nan 8.270 nan 0.000 0.433 310 L N -0.317 120.935 121.223 0.048 0.000 2.611 310 L HA 0.357 4.662 4.340 -0.058 0.000 0.229 310 L C 0.299 177.212 176.870 0.073 0.000 1.137 310 L CA -0.243 54.626 54.840 0.048 0.000 0.901 310 L CB -0.122 41.956 42.059 0.032 0.000 1.098 310 L HN 0.068 nan 8.230 nan 0.000 0.456 311 A N 0.167 123.044 122.820 0.095 0.000 2.306 311 A HA 0.423 4.708 4.320 -0.058 0.000 0.314 311 A C 1.095 178.752 177.584 0.122 0.000 1.164 311 A CA -0.321 51.803 52.037 0.145 0.000 0.822 311 A CB 1.252 20.369 19.000 0.194 0.000 1.130 311 A HN 0.054 nan 8.150 nan 0.000 0.496 312 V N 1.707 121.675 119.914 0.090 0.000 2.407 312 V HA 0.055 4.140 4.120 -0.058 0.000 0.245 312 V C 1.069 177.180 176.094 0.027 0.000 1.041 312 V CA 0.770 63.089 62.300 0.031 0.000 1.040 312 V CB -1.224 30.568 31.823 -0.052 0.000 0.671 312 V HN 0.656 nan 8.190 nan 0.000 0.455 313 L N 2.376 123.546 121.223 -0.089 0.000 2.584 313 L HA 0.151 4.457 4.340 -0.058 0.000 0.272 313 L C 1.026 177.897 176.870 0.003 0.000 1.195 313 L CA 1.142 55.872 54.840 -0.183 0.000 0.920 313 L CB 0.494 42.343 42.059 -0.350 0.000 1.173 313 L HN 0.475 nan 8.230 nan 0.000 0.489 314 D N 1.331 121.705 120.400 -0.043 0.000 2.320 314 D HA 0.076 4.681 4.640 -0.058 0.000 0.228 314 D C 0.111 176.456 176.300 0.075 0.000 0.978 314 D CA 1.108 55.130 54.000 0.036 0.000 0.905 314 D CB 0.491 41.301 40.800 0.017 0.000 1.051 314 D HN 0.571 nan 8.370 nan 0.000 0.471 315 S N -1.202 114.504 115.700 0.011 0.000 2.588 315 S HA 0.858 5.293 4.470 -0.058 0.000 0.275 315 S C -0.980 173.611 174.600 -0.015 0.000 1.130 315 S CA -0.318 57.933 58.200 0.085 0.000 0.855 315 S CB 2.205 65.451 63.200 0.077 0.000 1.116 315 S HN 0.427 nan 8.310 nan 0.000 0.472 316 A N 1.202 124.053 122.820 0.052 0.000 2.612 316 A HA 0.908 5.193 4.320 -0.058 0.000 0.293 316 A C -1.272 176.322 177.584 0.016 0.000 1.075 316 A CA -0.933 51.031 52.037 -0.121 0.000 0.680 316 A CB 1.555 20.358 19.000 -0.329 0.000 1.279 316 A HN 1.352 nan 8.150 nan 0.000 0.411 317 K N 0.537 120.852 120.400 -0.142 0.000 2.555 317 K HA 0.818 5.103 4.320 -0.058 0.000 0.279 317 K C -1.688 174.613 176.600 -0.498 0.000 0.986 317 K CA -0.771 55.337 56.287 -0.297 0.000 0.880 317 K CB 1.520 33.847 32.500 -0.289 0.000 1.474 317 K HN 0.524 nan 8.250 nan 0.000 0.433 318 I N 0.931 120.971 120.570 -0.883 0.000 2.562 318 I HA 0.303 4.438 4.170 -0.058 0.000 0.301 318 I C -0.842 175.037 176.117 -0.397 0.000 1.003 318 I CA -0.948 60.063 61.300 -0.482 0.000 1.127 318 I CB 2.195 40.051 38.000 -0.240 0.000 1.304 318 I HN 0.645 nan 8.210 nan 0.000 0.446 319 Q N 4.995 124.671 119.800 -0.208 0.000 2.340 319 Q HA 0.619 4.925 4.340 -0.058 0.000 0.268 319 Q C -1.739 174.196 176.000 -0.109 0.000 1.031 319 Q CA -0.559 55.149 55.803 -0.158 0.000 0.804 319 Q CB 2.248 30.900 28.738 -0.143 0.000 1.286 319 Q HN 0.519 nan 8.270 nan 0.000 0.448 320 L N 3.836 124.998 121.223 -0.101 0.000 2.313 320 L HA 0.473 4.779 4.340 -0.058 0.000 0.283 320 L C -0.338 176.474 176.870 -0.098 0.000 1.013 320 L CA -0.972 53.799 54.840 -0.115 0.000 0.816 320 L CB 1.485 43.478 42.059 -0.111 0.000 1.236 320 L HN 0.794 nan 8.230 nan 0.000 0.419 321 N N 3.402 122.040 118.700 -0.103 0.000 2.689 321 N HA -0.230 4.475 4.740 -0.058 0.000 0.263 321 N C 1.073 176.542 175.510 -0.068 0.000 0.987 321 N CA 1.204 54.205 53.050 -0.082 0.000 0.782 321 N CB -0.659 37.782 38.487 -0.078 0.000 0.903 321 N HN 1.143 nan 8.380 nan 0.000 0.547 322 G N -1.139 107.618 108.800 -0.070 0.000 2.184 322 G HA2 -0.343 3.583 3.960 -0.058 0.000 0.264 322 G HA3 -0.343 3.583 3.960 -0.058 0.000 0.264 322 G C -0.051 174.812 174.900 -0.062 0.000 0.975 322 G CA 0.771 45.834 45.100 -0.063 0.000 0.642 322 G HN 0.574 nan 8.290 nan 0.000 0.536 323 Q N 0.056 119.817 119.800 -0.065 0.000 2.345 323 Q HA 0.456 4.762 4.340 -0.058 0.000 0.268 323 Q C -1.238 174.715 176.000 -0.078 0.000 1.054 323 Q CA -1.025 54.743 55.803 -0.059 0.000 0.835 323 Q CB 1.252 29.966 28.738 -0.040 0.000 1.339 323 Q HN 0.185 nan 8.270 nan 0.000 0.447 324 D N 1.536 121.889 120.400 -0.079 0.000 2.382 324 D HA -0.007 4.598 4.640 -0.058 0.000 0.259 324 D C 0.807 177.054 176.300 -0.088 0.000 1.224 324 D CA 0.214 54.140 54.000 -0.123 0.000 0.894 324 D CB 0.868 41.612 40.800 -0.094 0.000 1.127 324 D HN 0.325 nan 8.370 nan 0.000 0.487 325 R N 3.067 123.477 120.500 -0.151 0.000 2.235 325 R HA 0.041 4.346 4.340 -0.058 0.000 0.213 325 R C -0.356 176.057 176.300 0.188 0.000 1.059 325 R CA 0.868 56.984 56.100 0.027 0.000 0.997 325 R CB -0.313 30.041 30.300 0.090 0.000 0.884 325 R HN 0.532 nan 8.270 nan 0.000 0.462 326 F N -5.078 114.897 119.950 0.042 0.000 2.793 326 F HA 0.599 5.092 4.527 -0.057 0.000 0.316 326 F C -1.176 174.632 175.800 0.012 0.000 1.147 326 F CA -1.422 56.600 58.000 0.037 0.000 0.930 326 F CB 0.221 39.253 39.000 0.053 0.000 1.277 326 F HN -0.094 nan 8.300 nan 0.000 0.443 327 A N 1.475 124.484 122.820 0.315 0.000 2.466 327 A HA 0.512 4.798 4.320 -0.058 0.000 0.238 327 A C 0.283 178.033 177.584 0.277 0.000 1.074 327 A CA 0.196 52.343 52.037 0.182 0.000 0.774 327 A CB -0.205 18.857 19.000 0.102 0.000 1.015 327 A HN 0.829 nan 8.150 nan 0.000 0.498 328 T N 3.498 118.142 114.554 0.150 0.000 2.946 328 T HA 0.327 4.643 4.350 -0.058 0.000 0.311 328 T C 0.190 175.004 174.700 0.190 0.000 1.063 328 T CA 0.347 62.563 62.100 0.193 0.000 1.139 328 T CB -0.055 68.870 68.868 0.095 0.000 0.994 328 T HN 0.619 nan 8.240 nan 0.000 0.547 329 R N 1.869 122.571 120.500 0.337 0.000 2.725 329 R HA 0.400 4.706 4.340 -0.058 0.000 0.277 329 R C -0.438 176.153 176.300 0.486 0.000 0.987 329 R CA -1.141 55.068 56.100 0.181 0.000 0.901 329 R CB 1.058 31.120 30.300 -0.396 0.000 1.207 329 R HN 0.447 nan 8.270 nan 0.000 0.463 330 K N 0.472 121.067 120.400 0.325 0.000 2.286 330 K HA 0.069 4.355 4.320 -0.058 0.000 0.256 330 K C 1.544 178.499 176.600 0.592 0.000 0.999 330 K CA 0.428 56.927 56.287 0.353 0.000 0.908 330 K CB 0.377 33.015 32.500 0.231 0.000 0.981 330 K HN 0.856 nan 8.250 nan 0.000 0.500 331 G N 0.743 109.825 108.800 0.469 0.000 2.418 331 G HA2 -0.294 3.632 3.960 -0.058 0.000 0.217 331 G HA3 -0.294 3.632 3.960 -0.058 0.000 0.217 331 G C 1.540 176.819 174.900 0.633 0.000 1.158 331 G CA 1.259 46.736 45.100 0.628 0.000 0.771 331 G HN 0.629 nan 8.290 nan 0.000 0.545 332 S N -0.126 115.801 115.700 0.379 0.000 2.419 332 S HA -0.246 4.189 4.470 -0.058 0.000 0.235 332 S C 2.113 176.822 174.600 0.182 0.000 1.019 332 S CA 1.545 59.872 58.200 0.212 0.000 0.982 332 S CB -0.618 62.668 63.200 0.144 0.000 0.789 332 S HN 0.578 nan 8.310 nan 0.000 0.490 333 Y N 2.205 122.592 120.300 0.145 0.000 2.145 333 Y HA -0.014 4.503 4.550 -0.056 0.000 0.286 333 Y C 1.614 177.465 175.900 -0.081 0.000 1.145 333 Y CA 1.232 59.306 58.100 -0.044 0.000 1.148 333 Y CB -0.745 37.594 38.460 -0.201 0.000 0.981 333 Y HN 0.236 nan 8.280 nan 0.000 0.507 334 F N 0.616 120.523 119.950 -0.071 0.000 2.604 334 F HA -0.076 4.416 4.527 -0.059 0.000 0.298 334 F C 2.378 178.045 175.800 -0.222 0.000 1.131 334 F CA 1.267 59.175 58.000 -0.155 0.000 1.457 334 F CB -0.571 38.588 39.000 0.265 0.000 1.095 334 F HN 0.309 nan 8.300 nan 0.000 0.574 335 N N 0.288 118.955 118.700 -0.055 0.000 2.432 335 N HA -0.042 4.663 4.740 -0.058 0.000 0.174 335 N C 1.493 176.885 175.510 -0.196 0.000 1.037 335 N CA 0.639 53.551 53.050 -0.230 0.000 0.892 335 N CB 0.328 38.616 38.487 -0.333 0.000 1.049 335 N HN 0.262 nan 8.380 nan 0.000 0.442 336 K N 0.083 120.385 120.400 -0.163 0.000 2.225 336 K HA 0.140 4.425 4.320 -0.058 0.000 0.204 336 K C 2.083 178.591 176.600 -0.153 0.000 1.047 336 K CA 0.344 56.549 56.287 -0.137 0.000 0.970 336 K CB 0.227 32.668 32.500 -0.098 0.000 0.939 336 K HN -0.116 nan 8.250 nan 0.000 0.472 337 V N 2.079 121.846 119.914 -0.245 0.000 2.221 337 V HA -0.241 3.845 4.120 -0.058 0.000 0.242 337 V C 2.333 178.266 176.094 -0.269 0.000 1.041 337 V CA 1.598 63.748 62.300 -0.250 0.000 0.995 337 V CB -0.570 31.072 31.823 -0.302 0.000 0.635 337 V HN 0.298 nan 8.190 nan 0.000 0.448 338 Q N -0.493 118.988 119.800 -0.532 0.000 2.103 338 Q HA -0.241 4.064 4.340 -0.058 0.000 0.213 338 Q C 0.546 176.402 176.000 -0.241 0.000 1.008 338 Q CA 2.842 58.417 55.803 -0.379 0.000 0.879 338 Q CB -2.007 26.505 28.738 -0.376 0.000 0.946 338 Q HN 0.512 nan 8.270 nan 0.000 0.413 339 P HA -0.166 nan 4.420 nan 0.000 0.215 339 P C 1.273 178.483 177.300 -0.150 0.000 1.157 339 P CA 1.115 64.077 63.100 -0.230 0.000 0.863 339 P CB -0.386 31.167 31.700 -0.245 0.000 0.787 340 Y N 0.987 121.166 120.300 -0.201 0.000 2.165 340 Y HA -0.245 4.268 4.550 -0.062 0.000 0.286 340 Y C 2.068 177.892 175.900 -0.126 0.000 1.155 340 Y CA 1.730 59.739 58.100 -0.151 0.000 1.164 340 Y CB -0.705 37.675 38.460 -0.134 0.000 0.978 340 Y HN -0.000 nan 8.280 nan 0.000 0.513 341 Q N -0.931 118.888 119.800 0.032 0.000 2.435 341 Q HA -0.037 4.268 4.340 -0.058 0.000 0.207 341 Q C 1.593 177.531 176.000 -0.103 0.000 0.956 341 Q CA 1.190 56.979 55.803 -0.024 0.000 0.917 341 Q CB 0.090 28.846 28.738 0.029 0.000 0.997 341 Q HN 0.592 nan 8.270 nan 0.000 0.497 342 S N -2.003 113.616 115.700 -0.135 0.000 2.679 342 S HA 0.248 4.683 4.470 -0.058 0.000 0.258 342 S C 1.342 175.873 174.600 -0.116 0.000 1.068 342 S CA -0.371 57.762 58.200 -0.112 0.000 1.115 342 S CB 0.262 63.400 63.200 -0.102 0.000 1.078 342 S HN 0.187 nan 8.310 nan 0.000 0.603 343 I N 0.888 121.356 120.570 -0.171 0.000 4.033 343 I HA 0.373 4.509 4.170 -0.058 0.000 0.296 343 I C 1.535 177.545 176.117 -0.179 0.000 1.210 343 I CA 0.468 61.668 61.300 -0.167 0.000 1.341 343 I CB 0.313 38.152 38.000 -0.269 0.000 1.369 343 I HN 0.451 nan 8.210 nan 0.000 0.453 344 G N 1.870 110.532 108.800 -0.231 0.000 2.212 344 G HA2 -0.150 3.775 3.960 -0.058 0.000 0.255 344 G HA3 -0.150 3.775 3.960 -0.058 0.000 0.255 344 G C 0.262 175.052 174.900 -0.183 0.000 1.062 344 G CA 0.212 45.164 45.100 -0.248 0.000 0.815 344 G HN 0.604 nan 8.290 nan 0.000 0.497 345 G N -2.107 106.588 108.800 -0.176 0.000 3.377 345 G HA2 0.810 4.735 3.960 -0.058 0.000 0.182 345 G HA3 0.810 4.735 3.960 -0.058 0.000 0.182 345 G C -0.598 174.215 174.900 -0.145 0.000 1.166 345 G CA 0.276 45.286 45.100 -0.151 0.000 0.771 345 G HN 1.399 nan 8.290 nan 0.000 0.701 346 V N -0.154 119.670 119.914 -0.149 0.000 2.852 346 V HA 0.627 4.713 4.120 -0.058 0.000 0.300 346 V C -1.240 174.812 176.094 -0.070 0.000 1.205 346 V CA -0.405 61.803 62.300 -0.154 0.000 0.940 346 V CB 2.103 33.774 31.823 -0.253 0.000 1.047 346 V HN 0.780 nan 8.190 nan 0.000 0.429 347 T N 8.086 122.618 114.554 -0.036 0.000 2.829 347 T HA 0.572 4.888 4.350 -0.058 0.000 0.280 347 T C -2.863 171.962 174.700 0.208 0.000 0.999 347 T CA -1.264 60.844 62.100 0.014 0.000 0.983 347 T CB 2.018 70.779 68.868 -0.178 0.000 0.968 347 T HN 0.479 nan 8.240 nan 0.000 0.446 348 P HA 0.292 nan 4.420 nan 0.000 0.269 348 P C -0.597 176.667 177.300 -0.059 0.000 1.209 348 P CA -0.369 62.683 63.100 -0.080 0.000 0.776 348 P CB 0.328 31.930 31.700 -0.163 0.000 0.876 349 A N 2.568 125.359 122.820 -0.049 0.000 2.520 349 A HA 0.432 4.717 4.320 -0.058 0.000 0.235 349 A C 1.533 179.066 177.584 -0.085 0.000 1.065 349 A CA 0.919 52.905 52.037 -0.085 0.000 0.764 349 A CB -1.219 17.775 19.000 -0.010 0.000 1.002 349 A HN 0.846 nan 8.150 nan 0.000 0.502 350 G N -0.048 108.629 108.800 -0.205 0.000 2.259 350 G HA2 -0.139 3.787 3.960 -0.058 0.000 0.217 350 G HA3 -0.139 3.787 3.960 -0.058 0.000 0.217 350 G C 0.128 174.948 174.900 -0.133 0.000 1.001 350 G CA 0.068 45.195 45.100 0.045 0.000 0.627 350 G HN 1.505 nan 8.290 nan 0.000 0.501 351 V N 1.762 121.406 119.914 -0.451 0.000 2.394 351 V HA 0.732 4.817 4.120 -0.058 0.000 0.282 351 V C -0.338 175.336 176.094 -0.700 0.000 1.031 351 V CA -0.736 61.289 62.300 -0.458 0.000 0.881 351 V CB 1.005 32.601 31.823 -0.378 0.000 0.982 351 V HN 0.274 nan 8.190 nan 0.000 0.451 352 Y N 4.301 124.261 120.300 -0.567 0.000 2.524 352 Y HA 0.744 5.262 4.550 -0.053 0.000 0.344 352 Y C -0.170 175.264 175.900 -0.777 0.000 1.012 352 Y CA -1.117 56.543 58.100 -0.733 0.000 1.068 352 Y CB 1.850 39.589 38.460 -1.201 0.000 1.249 352 Y HN 0.407 nan 8.280 nan 0.000 0.468 353 L N 2.995 124.037 121.223 -0.303 0.000 2.422 353 L HA 0.538 4.843 4.340 -0.058 0.000 0.264 353 L C -2.327 174.680 176.870 0.229 0.000 0.984 353 L CA -0.832 53.941 54.840 -0.111 0.000 0.819 353 L CB 2.439 44.358 42.059 -0.233 0.000 1.330 353 L HN 0.829 nan 8.230 nan 0.000 0.410 354 Y N 3.198 123.659 120.300 0.269 0.000 2.317 354 Y HA 0.402 4.917 4.550 -0.058 0.000 0.325 354 Y C -0.718 175.211 175.900 0.048 0.000 1.066 354 Y CA -0.367 57.894 58.100 0.269 0.000 1.203 354 Y CB 1.667 40.458 38.460 0.552 0.000 1.127 354 Y HN 0.637 nan 8.280 nan 0.000 0.451 355 S N 4.832 120.128 115.700 -0.673 0.000 2.508 355 S HA 0.414 4.849 4.470 -0.058 0.000 0.284 355 S C 0.239 174.464 174.600 -0.625 0.000 1.192 355 S CA -0.375 57.568 58.200 -0.428 0.000 1.070 355 S CB 0.380 63.484 63.200 -0.159 0.000 1.004 355 S HN 0.655 nan 8.310 nan 0.000 0.493 356 F N 2.451 122.418 119.950 0.028 0.000 2.746 356 F HA 0.387 4.880 4.527 -0.056 0.000 0.297 356 F C 1.314 177.173 175.800 0.099 0.000 1.113 356 F CA 0.008 58.065 58.000 0.094 0.000 1.367 356 F CB 0.189 39.321 39.000 0.219 0.000 1.111 356 F HN 0.591 nan 8.300 nan 0.000 0.590 357 A N 0.179 123.136 122.820 0.228 0.000 2.281 357 A HA 0.547 4.833 4.320 -0.058 0.000 0.329 357 A C 0.802 178.446 177.584 0.101 0.000 1.122 357 A CA -0.476 51.678 52.037 0.194 0.000 0.850 357 A CB 0.794 19.942 19.000 0.247 0.000 1.207 357 A HN 0.263 nan 8.150 nan 0.000 0.495 358 L N -0.567 120.713 121.223 0.094 0.000 2.209 358 L HA 0.164 4.470 4.340 -0.058 0.000 0.207 358 L C 1.254 178.150 176.870 0.043 0.000 1.094 358 L CA 1.121 55.992 54.840 0.052 0.000 0.790 358 L CB 0.054 42.144 42.059 0.052 0.000 0.932 358 L HN 0.713 nan 8.230 nan 0.000 0.447 359 K N 0.206 120.652 120.400 0.077 0.000 2.827 359 K HA 0.198 4.483 4.320 -0.058 0.000 0.186 359 K C -1.921 174.755 176.600 0.128 0.000 1.093 359 K CA -1.317 55.015 56.287 0.076 0.000 0.993 359 K CB 1.244 33.781 32.500 0.062 0.000 1.199 359 K HN -0.222 nan 8.250 nan 0.000 0.598 360 P HA -0.178 nan 4.420 nan 0.000 0.218 360 P C 0.818 178.204 177.300 0.143 0.000 1.148 360 P CA 1.081 64.329 63.100 0.247 0.000 0.822 360 P CB 0.314 32.163 31.700 0.247 0.000 0.784 361 A N -0.150 122.738 122.820 0.114 0.000 2.235 361 A HA 0.302 4.588 4.320 -0.058 0.000 0.208 361 A C 1.396 178.989 177.584 0.015 0.000 1.172 361 A CA 0.449 52.480 52.037 -0.010 0.000 0.786 361 A CB -1.006 18.084 19.000 0.149 0.000 0.804 361 A HN 0.324 nan 8.150 nan 0.000 0.479 362 G N -1.405 107.437 108.800 0.070 0.000 2.367 362 G HA2 0.437 4.362 3.960 -0.058 0.000 0.314 362 G HA3 0.437 4.362 3.960 -0.058 0.000 0.314 362 G C 0.642 175.620 174.900 0.129 0.000 1.130 362 G CA -0.606 44.544 45.100 0.083 0.000 0.864 362 G HN 0.093 nan 8.290 nan 0.000 0.486 363 R N 0.286 120.859 120.500 0.122 0.000 2.073 363 R HA -0.009 4.297 4.340 -0.058 0.000 0.234 363 R C 1.176 177.602 176.300 0.209 0.000 1.134 363 R CA 0.527 56.733 56.100 0.178 0.000 0.952 363 R CB -0.513 29.869 30.300 0.138 0.000 0.850 363 R HN 0.477 nan 8.270 nan 0.000 0.433 364 Q N 2.869 122.742 119.800 0.122 0.000 2.239 364 Q HA 0.041 4.346 4.340 -0.058 0.000 0.286 364 Q C -2.001 174.049 176.000 0.084 0.000 1.102 364 Q CA -1.158 54.684 55.803 0.065 0.000 0.936 364 Q CB 0.517 29.282 28.738 0.044 0.000 1.127 364 Q HN 0.153 nan 8.270 nan 0.000 0.380 365 P HA -0.041 nan 4.420 nan 0.000 0.266 365 P C -0.597 176.733 177.300 0.051 0.000 1.195 365 P CA 0.237 63.314 63.100 -0.038 0.000 0.768 365 P CB 0.571 31.974 31.700 -0.495 0.000 0.838 366 S N 0.862 116.644 115.700 0.137 0.000 2.598 366 S HA 0.564 4.999 4.470 -0.058 0.000 0.209 366 S C 0.101 174.784 174.600 0.139 0.000 1.029 366 S CA -0.080 58.186 58.200 0.109 0.000 1.172 366 S CB -0.557 62.705 63.200 0.102 0.000 1.427 366 S HN 0.947 nan 8.310 nan 0.000 0.418 367 G N 0.325 109.214 108.800 0.147 0.000 2.674 367 G HA2 0.386 4.312 3.960 -0.058 0.000 0.686 367 G HA3 0.386 4.312 3.960 -0.058 0.000 0.686 367 G C -0.654 174.394 174.900 0.247 0.000 1.195 367 G CA -0.089 45.116 45.100 0.175 0.000 0.776 367 G HN 1.704 nan 8.290 nan 0.000 0.654 368 T N -0.453 114.237 114.554 0.227 0.000 2.983 368 T HA 0.480 4.795 4.350 -0.058 0.000 0.357 368 T C -0.993 173.734 174.700 0.045 0.000 1.830 368 T CA 0.412 62.645 62.100 0.222 0.000 1.080 368 T CB 0.977 69.982 68.868 0.228 0.000 1.675 368 T HN 1.904 nan 8.240 nan 0.000 0.497 369 C N 3.560 122.729 119.300 -0.219 0.000 2.355 369 C HA 0.654 5.079 4.460 -0.058 0.000 0.332 369 C C 0.549 175.487 174.990 -0.086 0.000 1.255 369 C CA -0.555 58.288 59.018 -0.291 0.000 1.792 369 C CB -0.142 27.191 27.740 -0.678 0.000 2.300 369 C HN 0.930 nan 8.230 nan 0.000 0.515 370 N N 3.298 121.963 118.700 -0.059 0.000 2.469 370 N HA 0.218 4.923 4.740 -0.058 0.000 0.239 370 N C 0.262 175.779 175.510 0.012 0.000 1.053 370 N CA -0.365 52.701 53.050 0.026 0.000 0.937 370 N CB 0.287 38.762 38.487 -0.020 0.000 1.163 370 N HN 0.653 nan 8.380 nan 0.000 0.509 371 F N 1.223 121.126 119.950 -0.077 0.000 2.546 371 F HA -0.075 4.417 4.527 -0.057 0.000 0.298 371 F C 2.353 178.110 175.800 -0.071 0.000 1.120 371 F CA 0.454 58.428 58.000 -0.043 0.000 1.456 371 F CB 0.015 39.044 39.000 0.049 0.000 1.088 371 F HN 0.506 nan 8.300 nan 0.000 0.572 372 S N -1.290 114.425 115.700 0.025 0.000 2.631 372 S HA 0.118 4.553 4.470 -0.058 0.000 0.217 372 S C 1.646 176.202 174.600 -0.073 0.000 0.958 372 S CA -0.096 58.058 58.200 -0.077 0.000 0.920 372 S CB -0.055 63.016 63.200 -0.216 0.000 0.776 372 S HN 0.197 nan 8.310 nan 0.000 0.517 373 R N 0.258 120.714 120.500 -0.073 0.000 2.509 373 R HA 0.476 4.782 4.340 -0.058 0.000 0.297 373 R C -0.359 175.879 176.300 -0.102 0.000 0.951 373 R CA -0.050 56.001 56.100 -0.081 0.000 1.103 373 R CB 0.373 30.625 30.300 -0.081 0.000 1.283 373 R HN 0.435 nan 8.270 nan 0.000 0.534 374 I N 1.140 121.632 120.570 -0.131 0.000 2.336 374 I HA 0.094 4.229 4.170 -0.058 0.000 0.292 374 I C 0.865 176.917 176.117 -0.109 0.000 0.991 374 I CA -0.275 60.926 61.300 -0.164 0.000 1.227 374 I CB 1.867 39.677 38.000 -0.316 0.000 1.366 374 I HN -0.157 nan 8.210 nan 0.000 0.466 375 D N 3.824 124.169 120.400 -0.092 0.000 2.149 375 D HA -0.069 4.536 4.640 -0.058 0.000 0.201 375 D C 0.466 176.724 176.300 -0.070 0.000 0.972 375 D CA 1.444 55.403 54.000 -0.069 0.000 0.835 375 D CB 0.321 41.085 40.800 -0.060 0.000 0.966 375 D HN 0.505 nan 8.370 nan 0.000 0.476 376 N N -0.255 118.394 118.700 -0.086 0.000 2.369 376 N HA 0.381 5.086 4.740 -0.058 0.000 0.287 376 N C -1.970 173.481 175.510 -0.097 0.000 1.067 376 N CA -0.301 52.701 53.050 -0.080 0.000 0.888 376 N CB 2.391 40.834 38.487 -0.073 0.000 1.616 376 N HN -0.121 nan 8.380 nan 0.000 0.482 377 A N 1.739 124.516 122.820 -0.072 0.000 2.498 377 A HA 0.842 5.128 4.320 -0.058 0.000 0.298 377 A C -0.930 176.629 177.584 -0.041 0.000 1.075 377 A CA -0.386 51.622 52.037 -0.047 0.000 0.714 377 A CB 1.629 20.659 19.000 0.049 0.000 1.299 377 A HN 0.572 nan 8.150 nan 0.000 0.407 378 T N 1.207 115.731 114.554 -0.050 0.000 2.853 378 T HA 0.512 4.828 4.350 -0.058 0.000 0.311 378 T C -1.455 173.168 174.700 -0.130 0.000 1.307 378 T CA -0.458 61.584 62.100 -0.097 0.000 1.019 378 T CB 1.434 70.235 68.868 -0.111 0.000 1.264 378 T HN 0.648 nan 8.240 nan 0.000 0.497 379 L N 2.344 123.456 121.223 -0.185 0.000 2.316 379 L HA 0.630 4.936 4.340 -0.058 0.000 0.280 379 L C -0.359 176.359 176.870 -0.254 0.000 1.006 379 L CA -0.434 54.236 54.840 -0.282 0.000 0.836 379 L CB 1.306 43.126 42.059 -0.397 0.000 1.221 379 L HN 0.681 nan 8.230 nan 0.000 0.418 380 S N 6.078 121.628 115.700 -0.250 0.000 2.410 380 S HA 0.592 5.027 4.470 -0.058 0.000 0.304 380 S C -0.497 173.965 174.600 -0.230 0.000 1.095 380 S CA -0.545 57.533 58.200 -0.203 0.000 1.089 380 S CB 0.157 63.253 63.200 -0.174 0.000 0.968 380 S HN 0.541 nan 8.310 nan 0.000 0.480 381 L N 3.954 125.033 121.223 -0.239 0.000 2.330 381 L HA 0.666 4.971 4.340 -0.058 0.000 0.271 381 L C -0.059 176.562 176.870 -0.416 0.000 1.013 381 L CA -0.706 53.922 54.840 -0.353 0.000 0.816 381 L CB 2.322 44.141 42.059 -0.400 0.000 1.287 381 L HN 0.454 nan 8.230 nan 0.000 0.435 382 T N 0.262 114.519 114.554 -0.495 0.000 3.031 382 T HA 0.473 4.788 4.350 -0.058 0.000 0.305 382 T C -0.950 173.494 174.700 -0.426 0.000 0.985 382 T CA -0.545 61.344 62.100 -0.352 0.000 1.008 382 T CB 0.614 69.394 68.868 -0.147 0.000 1.005 382 T HN 0.150 nan 8.240 nan 0.000 0.444 383 Y N 1.560 121.821 120.300 -0.064 0.000 2.326 383 Y HA 0.495 5.010 4.550 -0.059 0.000 0.324 383 Y C 1.250 177.121 175.900 -0.047 0.000 1.291 383 Y CA -0.938 57.108 58.100 -0.089 0.000 1.348 383 Y CB 0.899 39.293 38.460 -0.110 0.000 1.294 383 Y HN 0.357 nan 8.280 nan 0.000 0.525 384 K N -0.036 120.440 120.400 0.127 0.000 2.118 384 K HA 0.282 4.567 4.320 -0.058 0.000 0.240 384 K C -0.616 176.027 176.600 0.071 0.000 1.035 384 K CA -0.473 55.860 56.287 0.077 0.000 0.899 384 K CB 0.275 32.814 32.500 0.065 0.000 1.085 384 K HN 0.536 nan 8.250 nan 0.000 0.498 385 T N 1.364 115.946 114.554 0.048 0.000 2.811 385 T HA 0.114 4.429 4.350 -0.058 0.000 0.309 385 T C 0.187 174.902 174.700 0.025 0.000 1.005 385 T CA -0.697 61.423 62.100 0.034 0.000 0.955 385 T CB -0.552 68.333 68.868 0.028 0.000 0.970 385 T HN 0.603 nan 8.240 nan 0.000 0.496 386 C N 2.704 122.014 119.300 0.017 0.000 3.329 386 C HA 0.292 4.718 4.460 -0.058 0.000 0.537 386 C C 1.736 176.731 174.990 0.008 0.000 1.034 386 C CA -1.033 57.991 59.018 0.010 0.000 1.086 386 C CB -2.591 25.148 27.740 -0.001 0.000 1.392 386 C HN 0.843 nan 8.230 nan 0.000 0.612 387 S N -0.793 114.914 115.700 0.011 0.000 2.574 387 S HA 0.386 4.821 4.470 -0.058 0.000 0.242 387 S C 0.000 174.605 174.600 0.009 0.000 0.982 387 S CA -0.262 57.943 58.200 0.009 0.000 0.977 387 S CB -0.248 62.958 63.200 0.010 0.000 0.814 387 S HN 0.730 nan 8.310 nan 0.000 0.464 388 I N 2.155 122.731 120.570 0.009 0.000 2.385 388 I HA 0.269 4.404 4.170 -0.058 0.000 0.294 388 I C -0.197 175.923 176.117 0.006 0.000 0.988 388 I CA -0.736 60.569 61.300 0.009 0.000 1.265 388 I CB 1.153 39.160 38.000 0.012 0.000 1.388 388 I HN 0.069 nan 8.210 nan 0.000 0.480 389 D N 5.468 125.870 120.400 0.004 0.000 2.367 389 D HA 0.130 4.735 4.640 -0.058 0.000 0.255 389 D C 1.032 177.332 176.300 0.001 0.000 1.300 389 D CA 0.057 54.058 54.000 0.002 0.000 0.959 389 D CB 1.182 41.982 40.800 0.001 0.000 1.064 389 D HN 0.637 nan 8.370 nan 0.000 0.509 390 A N 3.044 125.864 122.820 -0.001 0.000 2.084 390 A HA -0.167 4.119 4.320 -0.058 0.000 0.221 390 A C 1.813 179.393 177.584 -0.007 0.000 1.161 390 A CA 1.833 53.868 52.037 -0.003 0.000 0.653 390 A CB -0.550 18.447 19.000 -0.005 0.000 0.802 390 A HN 0.602 nan 8.150 nan 0.000 0.457 391 T N -3.376 111.175 114.554 -0.006 0.000 3.235 391 T HA 0.338 4.653 4.350 -0.058 0.000 0.251 391 T C 0.353 175.049 174.700 -0.006 0.000 1.060 391 T CA 0.501 62.596 62.100 -0.008 0.000 0.949 391 T CB -0.196 68.668 68.868 -0.008 0.000 1.020 391 T HN 0.206 nan 8.240 nan 0.000 0.564 392 S N 1.552 117.249 115.700 -0.004 0.000 2.718 392 S HA 0.474 4.909 4.470 -0.058 0.000 0.294 392 S C -2.128 172.471 174.600 -0.001 0.000 1.157 392 S CA -1.494 56.705 58.200 -0.002 0.000 1.121 392 S CB 1.485 64.684 63.200 -0.000 0.000 1.015 392 S HN -0.047 nan 8.310 nan 0.000 0.479 393 P HA -0.108 nan 4.420 nan 0.000 0.215 393 P C 1.259 178.560 177.300 0.002 0.000 1.157 393 P CA 1.473 64.573 63.100 -0.001 0.000 0.874 393 P CB 0.141 31.840 31.700 -0.002 0.000 0.790 394 A N -1.212 121.609 122.820 0.001 0.000 2.216 394 A HA 0.096 4.382 4.320 -0.058 0.000 0.214 394 A C 2.048 179.634 177.584 0.004 0.000 1.160 394 A CA 1.635 53.674 52.037 0.003 0.000 0.725 394 A CB -1.118 17.884 19.000 0.002 0.000 0.784 394 A HN 0.228 nan 8.150 nan 0.000 0.472 395 A N -1.198 121.624 122.820 0.004 0.000 1.993 395 A HA 0.303 4.588 4.320 -0.058 0.000 0.207 395 A C 1.967 179.556 177.584 0.008 0.000 1.224 395 A CA 0.991 53.032 52.037 0.006 0.000 0.749 395 A CB -0.270 18.732 19.000 0.005 0.000 0.884 395 A HN 0.253 nan 8.150 nan 0.000 0.467 396 V N 0.544 120.463 119.914 0.007 0.000 2.379 396 V HA -0.117 3.968 4.120 -0.058 0.000 0.245 396 V C 2.101 178.202 176.094 0.012 0.000 1.044 396 V CA 1.504 63.810 62.300 0.010 0.000 1.036 396 V CB -0.677 31.149 31.823 0.006 0.000 0.664 396 V HN 0.520 nan 8.190 nan 0.000 0.453 397 L N 0.478 121.707 121.223 0.010 0.000 2.627 397 L HA 0.274 4.579 4.340 -0.058 0.000 0.233 397 L C 1.213 178.090 176.870 0.011 0.000 1.144 397 L CA 0.678 55.524 54.840 0.011 0.000 0.892 397 L CB -0.315 41.749 42.059 0.008 0.000 1.039 397 L HN 0.425 nan 8.230 nan 0.000 0.442 398 G N -0.499 108.307 108.800 0.011 0.000 4.729 398 G HA2 0.238 4.164 3.960 -0.058 0.000 0.258 398 G HA3 0.238 4.164 3.960 -0.058 0.000 0.258 398 G C -0.608 174.299 174.900 0.012 0.000 1.188 398 G CA -0.308 44.798 45.100 0.010 0.000 0.866 398 G HN -0.024 nan 8.290 nan 0.000 0.562 399 N N -0.464 118.245 118.700 0.015 0.000 2.761 399 N HA 0.507 5.212 4.740 -0.058 0.000 0.283 399 N C -0.586 174.936 175.510 0.020 0.000 1.377 399 N CA -0.353 52.708 53.050 0.017 0.000 0.791 399 N CB 2.075 40.573 38.487 0.018 0.000 1.540 399 N HN 0.012 nan 8.380 nan 0.000 0.539 400 T N 0.463 115.030 114.554 0.021 0.000 2.904 400 T HA 0.053 4.368 4.350 -0.058 0.000 0.290 400 T C 1.476 176.195 174.700 0.031 0.000 1.018 400 T CA -0.167 61.947 62.100 0.024 0.000 1.075 400 T CB 1.062 69.943 68.868 0.022 0.000 0.986 400 T HN 0.510 nan 8.240 nan 0.000 0.523 401 E N 1.074 121.294 120.200 0.034 0.000 2.171 401 E HA -0.185 4.130 4.350 -0.058 0.000 0.197 401 E C 1.591 178.221 176.600 0.050 0.000 0.997 401 E CA 1.622 58.048 56.400 0.044 0.000 0.810 401 E CB 0.012 29.739 29.700 0.045 0.000 0.738 401 E HN 0.785 nan 8.360 nan 0.000 0.467 402 T N -1.625 112.955 114.554 0.043 0.000 3.169 402 T HA 0.158 4.473 4.350 -0.058 0.000 0.250 402 T C 0.407 175.132 174.700 0.042 0.000 1.111 402 T CA 0.133 62.259 62.100 0.044 0.000 1.010 402 T CB 0.016 68.906 68.868 0.036 0.000 0.984 402 T HN 0.068 nan 8.240 nan 0.000 0.537 403 V N -1.224 118.713 119.914 0.039 0.000 2.962 403 V HA 0.962 5.047 4.120 -0.058 0.000 0.313 403 V C -0.388 175.727 176.094 0.036 0.000 1.099 403 V CA -0.438 61.883 62.300 0.035 0.000 0.971 403 V CB 1.722 33.561 31.823 0.027 0.000 1.028 403 V HN 0.506 nan 8.190 nan 0.000 0.430 404 T N -0.235 114.338 114.554 0.032 0.000 2.654 404 T HA 0.854 5.170 4.350 -0.058 0.000 0.289 404 T C 0.220 174.933 174.700 0.022 0.000 1.062 404 T CA -0.396 61.723 62.100 0.031 0.000 1.041 404 T CB 1.285 70.177 68.868 0.039 0.000 1.417 404 T HN 2.179 nan 8.240 nan 0.000 0.510 405 A N 2.033 124.865 122.820 0.020 0.000 2.540 405 A HA 0.245 4.530 4.320 -0.058 0.000 0.239 405 A C 1.707 179.296 177.584 0.009 0.000 1.061 405 A CA -0.016 52.028 52.037 0.012 0.000 0.758 405 A CB -0.376 18.630 19.000 0.010 0.000 0.991 405 A HN 0.900 nan 8.150 nan 0.000 0.502 406 N N 2.217 120.920 118.700 0.005 0.000 2.513 406 N HA -0.146 4.560 4.740 -0.058 0.000 0.187 406 N C 0.739 176.248 175.510 -0.001 0.000 1.056 406 N CA 1.744 54.794 53.050 0.001 0.000 0.907 406 N CB -0.586 37.901 38.487 0.000 0.000 0.954 406 N HN 0.546 nan 8.380 nan 0.000 0.445 407 T N 0.395 114.950 114.554 0.002 0.000 3.113 407 T HA 0.152 4.467 4.350 -0.058 0.000 0.263 407 T C 1.958 176.663 174.700 0.008 0.000 1.143 407 T CA 0.701 62.803 62.100 0.003 0.000 1.090 407 T CB -0.186 68.683 68.868 0.002 0.000 0.922 407 T HN 0.494 nan 8.240 nan 0.000 0.521 408 A N 1.684 124.507 122.820 0.006 0.000 2.131 408 A HA -0.120 4.165 4.320 -0.058 0.000 0.220 408 A C 2.432 180.008 177.584 -0.013 0.000 1.158 408 A CA 1.661 53.701 52.037 0.004 0.000 0.665 408 A CB -1.119 17.879 19.000 -0.005 0.000 0.795 408 A HN 0.495 nan 8.150 nan 0.000 0.460 409 T N 0.583 115.127 114.554 -0.017 0.000 2.759 409 T HA -0.139 4.176 4.350 -0.058 0.000 0.269 409 T C 1.651 176.348 174.700 -0.005 0.000 1.042 409 T CA 1.418 63.503 62.100 -0.025 0.000 1.140 409 T CB -0.389 68.468 68.868 -0.017 0.000 0.864 409 T HN 0.446 nan 8.240 nan 0.000 0.455 410 L N 0.184 121.415 121.223 0.014 0.000 2.275 410 L HA 0.092 4.398 4.340 -0.058 0.000 0.215 410 L C 0.718 177.623 176.870 0.058 0.000 1.119 410 L CA 0.576 55.435 54.840 0.032 0.000 0.790 410 L CB -0.512 41.566 42.059 0.031 0.000 0.919 410 L HN 0.264 nan 8.230 nan 0.000 0.443 411 L N 0.961 122.227 121.223 0.072 0.000 2.395 411 L HA 0.049 4.355 4.340 -0.058 0.000 0.268 411 L C 1.293 178.244 176.870 0.135 0.000 1.223 411 L CA -0.145 54.777 54.840 0.138 0.000 1.093 411 L CB -0.016 42.152 42.059 0.182 0.000 1.349 411 L HN 0.136 nan 8.230 nan 0.000 0.427 412 T N -2.652 111.971 114.554 0.116 0.000 3.069 412 T HA 0.361 4.677 4.350 -0.058 0.000 0.252 412 T C 0.583 175.356 174.700 0.122 0.000 1.053 412 T CA -0.039 62.117 62.100 0.094 0.000 0.964 412 T CB 0.502 69.401 68.868 0.051 0.000 1.005 412 T HN 0.371 nan 8.240 nan 0.000 0.532 413 A N 1.522 124.439 122.820 0.163 0.000 2.303 413 A HA 0.740 5.025 4.320 -0.058 0.000 0.320 413 A C -0.636 177.038 177.584 0.151 0.000 1.192 413 A CA -0.815 51.309 52.037 0.145 0.000 0.821 413 A CB 0.779 19.869 19.000 0.149 0.000 1.188 413 A HN 0.562 nan 8.150 nan 0.000 0.492 414 L N 3.853 125.118 121.223 0.071 0.000 2.277 414 L HA 0.352 4.658 4.340 -0.058 0.000 0.284 414 L C -0.904 175.948 176.870 -0.031 0.000 1.028 414 L CA -0.613 54.181 54.840 -0.078 0.000 0.835 414 L CB 0.620 42.614 42.059 -0.109 0.000 1.215 414 L HN 0.689 nan 8.230 nan 0.000 0.425 415 N N 7.041 125.781 118.700 0.066 0.000 2.437 415 N HA 0.443 5.148 4.740 -0.058 0.000 0.259 415 N C -0.793 174.839 175.510 0.203 0.000 0.983 415 N CA -0.211 52.974 53.050 0.226 0.000 0.937 415 N CB 2.209 40.960 38.487 0.439 0.000 1.122 415 N HN 0.507 nan 8.380 nan 0.000 0.499 416 I N 2.852 123.456 120.570 0.057 0.000 2.378 416 I HA 0.325 4.460 4.170 -0.058 0.000 0.291 416 I C -0.825 175.377 176.117 0.141 0.000 0.992 416 I CA -0.734 60.693 61.300 0.212 0.000 1.154 416 I CB 0.808 38.877 38.000 0.115 0.000 1.315 416 I HN 0.293 nan 8.210 nan 0.000 0.448 417 Y N 4.216 124.734 120.300 0.363 0.000 2.509 417 Y HA 0.778 5.295 4.550 -0.055 0.000 0.341 417 Y C 0.147 175.951 175.900 -0.159 0.000 1.038 417 Y CA -0.950 57.222 58.100 0.119 0.000 1.089 417 Y CB 2.101 40.601 38.460 0.066 0.000 1.241 417 Y HN 0.540 nan 8.280 nan 0.000 0.468 418 A N 2.404 124.970 122.820 -0.424 0.000 2.408 418 A HA 0.723 5.008 4.320 -0.058 0.000 0.295 418 A C -1.465 175.735 177.584 -0.640 0.000 1.040 418 A CA -0.935 50.654 52.037 -0.747 0.000 0.707 418 A CB 1.285 19.243 19.000 -1.737 0.000 1.235 418 A HN 0.542 nan 8.150 nan 0.000 0.418 419 K N 2.371 122.323 120.400 -0.746 0.000 2.265 419 K HA 0.453 4.738 4.320 -0.058 0.000 0.267 419 K C -0.410 175.872 176.600 -0.530 0.000 0.994 419 K CA -0.301 55.576 56.287 -0.683 0.000 0.860 419 K CB 0.627 32.532 32.500 -0.993 0.000 1.099 419 K HN 0.898 nan 8.250 nan 0.000 0.448 420 N N 2.210 120.679 118.700 -0.385 0.000 2.380 420 N HA 0.281 4.986 4.740 -0.058 0.000 0.290 420 N C -0.918 174.401 175.510 -0.318 0.000 1.236 420 N CA -0.571 52.311 53.050 -0.280 0.000 0.780 420 N CB 0.778 39.204 38.487 -0.101 0.000 1.438 420 N HN 0.190 nan 8.380 nan 0.000 0.491 421 Y N -0.323 119.960 120.300 -0.028 0.000 2.374 421 Y HA 0.469 4.985 4.550 -0.058 0.000 0.322 421 Y C 0.850 176.715 175.900 -0.059 0.000 1.275 421 Y CA -0.141 57.945 58.100 -0.023 0.000 1.307 421 Y CB 0.907 39.374 38.460 0.013 0.000 1.282 421 Y HN 0.637 nan 8.280 nan 0.000 0.509 422 N N -1.227 117.555 118.700 0.136 0.000 3.179 422 N HA 0.457 5.162 4.740 -0.058 0.000 0.250 422 N C -2.291 173.285 175.510 0.109 0.000 1.507 422 N CA -0.379 52.712 53.050 0.070 0.000 0.883 422 N CB 1.858 40.277 38.487 -0.114 0.000 1.435 422 N HN 0.291 nan 8.380 nan 0.000 0.532 423 V N 1.735 121.716 119.914 0.111 0.000 2.487 423 V HA 0.507 4.593 4.120 -0.058 0.000 0.298 423 V C -0.144 175.935 176.094 -0.026 0.000 1.028 423 V CA -0.742 61.587 62.300 0.049 0.000 0.860 423 V CB 1.680 33.539 31.823 0.059 0.000 0.991 423 V HN 0.519 nan 8.190 nan 0.000 0.427 424 L N 6.828 128.052 121.223 0.002 0.000 2.283 424 L HA 0.578 4.883 4.340 -0.058 0.000 0.281 424 L C 0.275 177.214 176.870 0.115 0.000 1.033 424 L CA -0.553 54.291 54.840 0.006 0.000 0.848 424 L CB 0.598 42.607 42.059 -0.084 0.000 1.226 424 L HN 0.756 nan 8.230 nan 0.000 0.429 425 R N 5.068 125.607 120.500 0.064 0.000 2.254 425 R HA 0.594 4.899 4.340 -0.058 0.000 0.318 425 R C -1.097 175.272 176.300 0.114 0.000 1.031 425 R CA -0.575 55.577 56.100 0.088 0.000 0.905 425 R CB 1.315 31.623 30.300 0.015 0.000 1.050 425 R HN 0.482 nan 8.270 nan 0.000 0.456 426 I N 4.766 125.441 120.570 0.174 0.000 2.436 426 I HA 0.456 4.591 4.170 -0.058 0.000 0.289 426 I C -0.338 175.833 176.117 0.089 0.000 1.010 426 I CA -0.752 60.648 61.300 0.166 0.000 1.098 426 I CB 1.847 40.011 38.000 0.274 0.000 1.266 426 I HN 0.699 nan 8.210 nan 0.000 0.434 427 M N 4.301 123.921 119.600 0.035 0.000 2.562 427 M HA 0.255 4.700 4.480 -0.058 0.000 0.281 427 M C -0.410 175.886 176.300 -0.007 0.000 1.195 427 M CA -0.150 55.139 55.300 -0.020 0.000 0.888 427 M CB 2.079 34.652 32.600 -0.046 0.000 1.731 427 M HN 0.507 nan 8.290 nan 0.000 0.493 428 S N 1.941 117.641 115.700 0.000 0.000 3.587 428 S HA -0.141 4.294 4.470 -0.058 0.000 0.337 428 S C 0.790 175.470 174.600 0.132 0.000 1.119 428 S CA 1.791 60.010 58.200 0.032 0.000 0.976 428 S CB -2.124 61.058 63.200 -0.030 0.000 0.922 428 S HN 1.955 nan 8.310 nan 0.000 0.503 429 G N -0.720 108.161 108.800 0.134 0.000 2.179 429 G HA2 -0.316 3.609 3.960 -0.058 0.000 0.260 429 G HA3 -0.316 3.609 3.960 -0.058 0.000 0.260 429 G C -0.116 174.803 174.900 0.033 0.000 0.977 429 G CA 0.624 45.825 45.100 0.169 0.000 0.641 429 G HN 0.642 nan 8.290 nan 0.000 0.533 430 M N -0.305 119.241 119.600 -0.091 0.000 2.644 430 M HA 0.679 5.125 4.480 -0.058 0.000 0.304 430 M C 0.273 176.564 176.300 -0.015 0.000 1.215 430 M CA -0.281 54.783 55.300 -0.394 0.000 0.871 430 M CB 2.484 34.754 32.600 -0.549 0.000 1.740 430 M HN 0.363 nan 8.290 nan 0.000 0.464 431 G N -0.395 108.567 108.800 0.271 0.000 2.571 431 G HA2 0.825 4.751 3.960 -0.058 0.000 0.304 431 G HA3 0.825 4.751 3.960 -0.058 0.000 0.304 431 G C -1.428 173.594 174.900 0.204 0.000 1.314 431 G CA -0.812 44.422 45.100 0.223 0.000 0.975 431 G HN 0.939 nan 8.290 nan 0.000 0.485 432 G N 0.151 109.010 108.800 0.100 0.000 2.759 432 G HA2 0.514 4.440 3.960 -0.058 0.000 0.297 432 G HA3 0.514 4.440 3.960 -0.058 0.000 0.297 432 G C -0.644 174.254 174.900 -0.003 0.000 1.434 432 G CA -0.835 44.295 45.100 0.050 0.000 0.980 432 G HN 0.668 nan 8.290 nan 0.000 0.531 433 L N 1.568 122.776 121.223 -0.024 0.000 2.426 433 L HA 0.302 4.607 4.340 -0.058 0.000 0.271 433 L C 1.823 178.622 176.870 -0.119 0.000 1.169 433 L CA -0.250 54.553 54.840 -0.061 0.000 0.836 433 L CB 1.376 43.410 42.059 -0.043 0.000 1.112 433 L HN 0.745 nan 8.230 nan 0.000 0.465 434 A N 3.363 126.035 122.820 -0.247 0.000 1.929 434 A HA -0.042 4.243 4.320 -0.058 0.000 0.216 434 A C 0.425 177.627 177.584 -0.637 0.000 1.176 434 A CA 0.979 52.703 52.037 -0.522 0.000 0.628 434 A CB -0.129 18.376 19.000 -0.824 0.000 0.816 434 A HN 0.629 nan 8.150 nan 0.000 0.444 435 Y N -1.603 118.735 120.300 0.063 0.000 2.345 435 Y HA 0.540 5.056 4.550 -0.058 0.000 0.331 435 Y C 1.183 177.181 175.900 0.163 0.000 0.959 435 Y CA -0.423 57.764 58.100 0.146 0.000 1.204 435 Y CB 1.369 39.987 38.460 0.264 0.000 1.135 435 Y HN 0.131 nan 8.280 nan 0.000 0.477 436 A N 2.516 125.478 122.820 0.236 0.000 2.070 436 A HA -0.116 4.170 4.320 -0.058 0.000 0.220 436 A C 1.094 178.816 177.584 0.229 0.000 1.159 436 A CA 0.598 52.738 52.037 0.171 0.000 0.656 436 A CB -0.526 18.538 19.000 0.107 0.000 0.800 436 A HN 0.751 nan 8.150 nan 0.000 0.453 437 N N 0.000 118.903 118.700 0.338 0.000 1.763 437 N HA 0.000 4.705 4.740 -0.058 0.000 0.220 437 N CA 0.000 53.233 53.050 0.304 0.000 0.885 437 N CB 0.000 38.444 38.487 -0.071 0.000 1.341 437 N HN 0.000 nan 8.380 nan 0.000 0.667