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_A 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 0.000 174.464 174.700 -0.393 0.000 1.109 25 T CA 0.000 61.988 62.100 -0.186 0.000 1.349 25 T CB 0.000 68.871 68.868 0.006 0.000 0.612 26 F N 0.088 119.789 119.950 -0.414 0.000 2.698 26 F HA 0.349 4.877 4.527 0.000 0.000 0.295 26 F C 1.272 176.655 175.800 -0.695 0.000 1.124 26 F CA -0.010 57.620 58.000 -0.618 0.000 1.426 26 F CB 0.040 38.517 39.000 -0.872 0.000 1.120 26 F HN 0.500 nan 8.300 nan 0.000 0.583 27 F N 0.052 120.092 119.950 0.150 0.000 2.645 27 F HA 0.265 4.792 4.527 -0.000 0.000 0.300 27 F C 0.300 176.116 175.800 0.027 0.000 1.115 27 F CA -0.061 57.989 58.000 0.082 0.000 1.355 27 F CB 0.115 39.161 39.000 0.076 0.000 1.026 27 F HN -0.334 nan 8.300 nan 0.000 0.536 28 K N 0.690 121.120 120.400 0.050 0.000 2.793 28 K HA 0.252 4.572 4.320 0.000 0.000 0.269 28 K C -0.904 175.638 176.600 -0.097 0.000 1.124 28 K CA 0.004 56.294 56.287 0.004 0.000 1.074 28 K CB 0.694 33.209 32.500 0.024 0.000 1.322 28 K HN -0.131 nan 8.250 nan 0.000 0.532 29 T N 2.035 116.488 114.554 -0.169 0.000 2.845 29 T HA 0.355 4.705 4.350 0.000 0.000 0.288 29 T C -0.623 173.832 174.700 -0.408 0.000 0.980 29 T CA -0.458 61.448 62.100 -0.323 0.000 1.071 29 T CB 1.190 69.778 68.868 -0.465 0.000 0.941 29 T HN 0.176 nan 8.240 nan 0.000 0.487 30 V N 5.084 124.803 119.914 -0.323 0.000 2.277 30 V HA 0.267 4.387 4.120 0.000 0.000 0.269 30 V C -0.714 175.266 176.094 -0.191 0.000 1.036 30 V CA -0.860 61.312 62.300 -0.214 0.000 0.821 30 V CB -0.540 31.227 31.823 -0.094 0.000 1.052 30 V HN 0.756 nan 8.190 nan 0.000 0.462 31 Y N 4.801 125.124 120.300 0.038 0.000 2.480 31 Y HA 0.343 4.893 4.550 0.000 0.000 0.338 31 Y C 1.145 177.083 175.900 0.064 0.000 1.220 31 Y CA -0.383 57.750 58.100 0.055 0.000 1.430 31 Y CB 0.428 38.931 38.460 0.071 0.000 1.311 31 Y HN 0.558 nan 8.280 nan 0.000 0.575 32 R N 3.051 123.697 120.500 0.243 0.000 2.486 32 R HA 0.496 4.836 4.340 0.000 0.000 0.286 32 R C -0.675 175.754 176.300 0.215 0.000 0.999 32 R CA -0.808 55.397 56.100 0.175 0.000 0.993 32 R CB 0.782 31.161 30.300 0.132 0.000 1.084 32 R HN 0.727 nan 8.270 nan 0.000 0.487 33 R N 1.554 122.142 120.500 0.147 0.000 2.641 33 R HA 0.176 4.517 4.340 0.000 0.000 0.269 33 R C -0.382 176.015 176.300 0.162 0.000 1.074 33 R CA -0.053 56.106 56.100 0.097 0.000 1.133 33 R CB 0.265 30.571 30.300 0.010 0.000 1.029 33 R HN 0.734 nan 8.270 nan 0.000 0.488 34 Y N -2.425 117.931 120.300 0.094 0.000 2.693 34 Y HA 0.411 4.961 4.550 0.000 0.000 0.331 34 Y C -0.026 175.955 175.900 0.134 0.000 1.092 34 Y CA -1.368 56.802 58.100 0.117 0.000 1.131 34 Y CB 0.656 39.205 38.460 0.148 0.000 1.318 34 Y HN 0.395 nan 8.280 nan 0.000 0.510 35 T N 2.306 117.086 114.554 0.378 0.000 2.779 35 T HA 0.151 4.501 4.350 0.000 0.000 0.296 35 T C -0.238 174.715 174.700 0.422 0.000 0.938 35 T CA -0.440 61.832 62.100 0.287 0.000 1.119 35 T CB -0.739 68.285 68.868 0.261 0.000 0.891 35 T HN 0.747 nan 8.240 nan 0.000 0.526 36 N N 4.547 123.362 118.700 0.191 0.000 2.412 36 N HA 0.352 5.092 4.740 0.000 0.000 0.254 36 N C -0.600 175.098 175.510 0.313 0.000 1.232 36 N CA 0.165 53.310 53.050 0.158 0.000 0.880 36 N CB -0.124 38.377 38.487 0.024 0.000 1.076 36 N HN 0.610 nan 8.380 nan 0.000 0.458 37 F N 0.348 120.395 119.950 0.162 0.000 2.877 37 F HA 0.833 5.359 4.527 -0.000 0.000 0.319 37 F C -1.727 174.157 175.800 0.141 0.000 1.174 37 F CA -1.200 56.889 58.000 0.147 0.000 0.903 37 F CB 0.660 39.745 39.000 0.141 0.000 1.357 37 F HN 0.519 nan 8.300 nan 0.000 0.472 38 A N 1.103 124.095 122.820 0.287 0.000 2.572 38 A HA 0.848 5.168 4.320 0.000 0.000 0.295 38 A C -1.748 176.102 177.584 0.445 0.000 1.072 38 A CA -0.813 51.322 52.037 0.162 0.000 0.691 38 A CB 1.486 20.526 19.000 0.068 0.000 1.291 38 A HN 0.825 nan 8.150 nan 0.000 0.404 39 I N 0.558 121.321 120.570 0.321 0.000 2.530 39 I HA 0.631 4.801 4.170 0.000 0.000 0.297 39 I C -0.221 176.072 176.117 0.292 0.000 1.011 39 I CA -0.342 61.168 61.300 0.350 0.000 1.107 39 I CB 2.157 40.325 38.000 0.280 0.000 1.285 39 I HN 0.799 nan 8.210 nan 0.000 0.436 40 E N 3.203 123.625 120.200 0.370 0.000 2.321 40 E HA 0.272 4.623 4.350 0.000 0.000 0.281 40 E C -1.663 175.158 176.600 0.370 0.000 0.910 40 E CA -0.409 56.188 56.400 0.328 0.000 0.770 40 E CB 2.188 32.104 29.700 0.360 0.000 1.225 40 E HN 0.522 nan 8.360 nan 0.000 0.417 41 S N 4.979 120.862 115.700 0.304 0.000 2.438 41 S HA 0.523 4.994 4.470 0.000 0.000 0.293 41 S C -0.474 174.415 174.600 0.482 0.000 1.141 41 S CA -0.451 57.975 58.200 0.377 0.000 1.080 41 S CB 0.143 63.513 63.200 0.284 0.000 0.978 41 S HN 0.414 nan 8.310 nan 0.000 0.479 42 I N 4.310 125.178 120.570 0.496 0.000 2.433 42 I HA 0.317 4.487 4.170 0.000 0.000 0.292 42 I C 0.302 176.476 176.117 0.096 0.000 1.001 42 I CA -0.735 60.748 61.300 0.306 0.000 1.119 42 I CB 1.919 39.977 38.000 0.096 0.000 1.289 42 I HN 0.628 nan 8.210 nan 0.000 0.438 43 Q N 4.894 124.459 119.800 -0.391 0.000 2.395 43 Q HA 0.090 4.430 4.340 0.000 0.000 0.271 43 Q C -0.911 174.821 176.000 -0.447 0.000 1.026 43 Q CA -0.008 55.190 55.803 -1.007 0.000 0.900 43 Q CB 0.839 28.708 28.738 -1.448 0.000 1.266 43 Q HN 0.422 nan 8.270 nan 0.000 0.430 44 Q N 1.463 121.013 119.800 -0.417 0.000 2.297 44 Q HA 0.387 4.727 4.340 0.000 0.000 0.268 44 Q C -0.879 174.991 176.000 -0.216 0.000 1.045 44 Q CA -0.513 55.165 55.803 -0.207 0.000 0.861 44 Q CB 2.070 30.740 28.738 -0.113 0.000 1.344 44 Q HN 0.650 nan 8.270 nan 0.000 0.452 45 T N 1.471 115.943 114.554 -0.137 0.000 2.889 45 T HA 0.515 4.865 4.350 0.000 0.000 0.291 45 T C 0.317 174.957 174.700 -0.099 0.000 0.995 45 T CA -0.272 61.758 62.100 -0.117 0.000 1.092 45 T CB 0.291 69.110 68.868 -0.081 0.000 0.954 45 T HN 0.278 nan 8.240 nan 0.000 0.506 46 I N 3.943 124.452 120.570 -0.101 0.000 2.339 46 I HA 0.279 4.450 4.170 0.000 0.000 0.290 46 I C 0.484 176.570 176.117 -0.051 0.000 0.994 46 I CA -0.741 60.507 61.300 -0.087 0.000 1.191 46 I CB 1.014 38.937 38.000 -0.128 0.000 1.343 46 I HN 0.512 nan 8.210 nan 0.000 0.458 47 N N 5.132 123.814 118.700 -0.029 0.000 2.518 47 N HA 0.510 5.250 4.740 0.000 0.000 0.283 47 N C -0.103 175.412 175.510 0.009 0.000 1.119 47 N CA 0.597 53.640 53.050 -0.011 0.000 0.983 47 N CB 1.741 40.222 38.487 -0.009 0.000 1.139 47 N HN 0.875 nan 8.380 nan 0.000 0.465 48 G N 0.961 109.768 108.800 0.013 0.000 2.663 48 G HA2 -0.167 3.793 3.960 0.000 0.000 0.686 48 G HA3 -0.167 3.793 3.960 0.000 0.000 0.686 48 G C -1.115 173.792 174.900 0.012 0.000 1.288 48 G CA -0.542 44.573 45.100 0.025 0.000 0.836 48 G HN 0.601 nan 8.290 nan 0.000 0.584 49 S N -0.607 115.104 115.700 0.017 0.000 2.422 49 S HA 0.542 5.012 4.470 0.000 0.000 0.298 49 S C 0.702 175.302 174.600 0.001 0.000 1.118 49 S CA -0.318 57.887 58.200 0.008 0.000 1.083 49 S CB 0.711 63.920 63.200 0.014 0.000 0.971 49 S HN 1.313 nan 8.310 nan 0.000 0.478 50 V N 5.208 125.112 119.914 -0.017 0.000 2.585 50 V HA 0.617 4.737 4.120 0.000 0.000 0.296 50 V C 1.129 177.185 176.094 -0.063 0.000 1.035 50 V CA 0.676 62.954 62.300 -0.038 0.000 1.084 50 V CB 0.246 32.042 31.823 -0.045 0.000 0.953 50 V HN 1.052 nan 8.190 nan 0.000 0.483 51 G N 3.420 112.160 108.800 -0.100 0.000 2.356 51 G HA2 0.447 4.407 3.960 0.000 0.000 0.294 51 G HA3 0.447 4.407 3.960 0.000 0.000 0.294 51 G C -1.298 173.510 174.900 -0.153 0.000 1.423 51 G CA -0.997 44.017 45.100 -0.143 0.000 0.806 51 G HN 0.300 nan 8.290 nan 0.000 0.527 52 F N 1.095 121.039 119.950 -0.010 0.000 2.518 52 F HA 0.415 4.942 4.527 0.000 0.000 0.359 52 F C 1.680 177.481 175.800 0.002 0.000 1.118 52 F CA 1.659 59.648 58.000 -0.019 0.000 1.287 52 F CB 1.176 40.173 39.000 -0.004 0.000 1.132 52 F HN 1.384 nan 8.300 nan 0.000 0.587 53 G N 1.949 110.867 108.800 0.196 0.000 2.225 53 G HA2 -0.333 3.627 3.960 0.000 0.000 0.267 53 G HA3 -0.333 3.627 3.960 0.000 0.000 0.267 53 G C -0.260 174.699 174.900 0.099 0.000 1.024 53 G CA -0.094 45.081 45.100 0.125 0.000 0.784 53 G HN 0.626 nan 8.290 nan 0.000 0.507 54 N N -0.099 118.652 118.700 0.085 0.000 2.370 54 N HA 0.563 5.303 4.740 0.000 0.000 0.303 54 N C -0.145 175.421 175.510 0.093 0.000 1.103 54 N CA -0.487 52.608 53.050 0.076 0.000 0.848 54 N CB 1.114 39.633 38.487 0.052 0.000 1.235 54 N HN 0.233 nan 8.380 nan 0.000 0.496 55 K N 0.763 121.223 120.400 0.100 0.000 2.183 55 K HA 0.626 4.947 4.320 0.000 0.000 0.274 55 K C -1.025 175.654 176.600 0.133 0.000 1.009 55 K CA -0.637 55.730 56.287 0.133 0.000 0.888 55 K CB 1.785 34.362 32.500 0.129 0.000 1.078 55 K HN 0.142 nan 8.250 nan 0.000 0.459 56 V N 1.244 121.264 119.914 0.176 0.000 3.159 56 V HA 0.518 4.638 4.120 0.000 0.000 0.308 56 V C -1.067 175.166 176.094 0.232 0.000 1.190 56 V CA -0.363 62.027 62.300 0.150 0.000 1.037 56 V CB 2.520 34.394 31.823 0.085 0.000 1.060 56 V HN 1.058 nan 8.190 nan 0.000 0.437 57 S N 1.568 117.354 115.700 0.143 0.000 2.688 57 S HA 0.856 5.326 4.470 0.000 0.000 0.275 57 S C -1.003 173.618 174.600 0.034 0.000 1.175 57 S CA -0.587 57.647 58.200 0.057 0.000 0.818 57 S CB 2.395 65.444 63.200 -0.253 0.000 1.157 57 S HN 0.798 nan 8.310 nan 0.000 0.482 58 T N 1.085 115.604 114.554 -0.058 0.000 3.012 58 T HA 0.427 4.777 4.350 0.000 0.000 0.330 58 T C -1.934 172.703 174.700 -0.106 0.000 1.321 58 T CA -0.547 61.536 62.100 -0.028 0.000 1.067 58 T CB 1.860 70.787 68.868 0.098 0.000 1.235 58 T HN 0.687 nan 8.240 nan 0.000 0.479 59 Q N 3.277 123.031 119.800 -0.076 0.000 2.368 59 Q HA 0.359 4.699 4.340 0.000 0.000 0.263 59 Q C -0.369 175.612 176.000 -0.032 0.000 1.009 59 Q CA -0.871 54.892 55.803 -0.067 0.000 0.818 59 Q CB 0.552 29.261 28.738 -0.048 0.000 1.239 59 Q HN 0.515 nan 8.270 nan 0.000 0.464 60 I N 3.830 124.382 120.570 -0.029 0.000 2.845 60 I HA -0.092 4.078 4.170 0.000 0.000 0.290 60 I C 0.714 176.855 176.117 0.039 0.000 1.202 60 I CA 0.717 62.021 61.300 0.007 0.000 1.406 60 I CB -0.578 37.395 38.000 -0.045 0.000 1.383 60 I HN 0.566 nan 8.210 nan 0.000 0.549 61 S N 7.583 123.329 115.700 0.077 0.000 2.549 61 S HA 0.245 4.715 4.470 0.000 0.000 0.283 61 S C 0.510 175.153 174.600 0.072 0.000 1.320 61 S CA -0.775 57.448 58.200 0.039 0.000 1.058 61 S CB 0.679 63.873 63.200 -0.010 0.000 0.882 61 S HN 0.503 nan 8.310 nan 0.000 0.498 62 R N 2.769 123.274 120.500 0.009 0.000 3.268 62 R HA 0.196 4.536 4.340 0.000 0.000 0.217 62 R C 0.444 176.697 176.300 -0.078 0.000 1.568 62 R CA -0.224 55.876 56.100 -0.001 0.000 1.322 62 R CB -0.458 29.829 30.300 -0.022 0.000 1.280 62 R HN 0.687 nan 8.270 nan 0.000 0.667 63 N N 0.549 119.123 118.700 -0.210 0.000 2.324 63 N HA -0.026 4.714 4.740 0.000 0.000 0.192 63 N C 1.118 176.401 175.510 -0.379 0.000 1.046 63 N CA 0.630 53.453 53.050 -0.377 0.000 0.898 63 N CB 0.062 38.068 38.487 -0.802 0.000 1.079 63 N HN 0.362 nan 8.380 nan 0.000 0.456 64 G N 0.472 108.929 108.800 -0.572 0.000 2.543 64 G HA2 0.104 4.064 3.960 0.000 0.000 0.290 64 G HA3 0.104 4.064 3.960 0.000 0.000 0.290 64 G C 0.121 174.810 174.900 -0.351 0.000 1.310 64 G CA -0.226 44.373 45.100 -0.835 0.000 1.025 64 G HN 0.098 nan 8.290 nan 0.000 0.502 65 D N -1.081 119.093 120.400 -0.377 0.000 2.289 65 D HA 0.077 4.717 4.640 0.000 0.000 0.207 65 D C 0.717 176.845 176.300 -0.288 0.000 0.966 65 D CA 0.893 54.747 54.000 -0.244 0.000 0.868 65 D CB 0.475 41.156 40.800 -0.198 0.000 0.943 65 D HN 0.086 nan 8.370 nan 0.000 0.514 66 L N 0.563 121.606 121.223 -0.301 0.000 2.465 66 L HA 0.474 4.814 4.340 0.000 0.000 0.257 66 L C -0.729 175.948 176.870 -0.322 0.000 0.988 66 L CA -1.114 53.529 54.840 -0.328 0.000 0.827 66 L CB 2.796 44.632 42.059 -0.372 0.000 1.397 66 L HN -0.191 nan 8.230 nan 0.000 0.410 67 I N -1.740 118.588 120.570 -0.403 0.000 2.509 67 I HA 0.701 4.871 4.170 0.000 0.000 0.293 67 I C 0.247 176.208 176.117 -0.261 0.000 1.020 67 I CA -0.220 60.795 61.300 -0.474 0.000 1.088 67 I CB 2.029 39.622 38.000 -0.678 0.000 1.267 67 I HN 0.786 nan 8.210 nan 0.000 0.430 68 T N 0.788 115.276 114.554 -0.110 0.000 2.435 68 T HA 0.239 4.590 4.350 0.000 0.000 0.177 68 T C 0.434 175.218 174.700 0.139 0.000 0.716 68 T CA -0.157 61.983 62.100 0.066 0.000 1.523 68 T CB -0.351 68.521 68.868 0.007 0.000 2.878 68 T HN 0.599 nan 8.240 nan 0.000 0.405 69 D N 1.056 121.485 120.400 0.049 0.000 2.378 69 D HA 0.391 5.032 4.640 0.000 0.000 0.238 69 D C -0.432 175.907 176.300 0.064 0.000 1.180 69 D CA 0.402 54.421 54.000 0.030 0.000 0.895 69 D CB 0.742 41.554 40.800 0.019 0.000 1.192 69 D HN 0.411 nan 8.370 nan 0.000 0.438 70 I N 1.062 121.669 120.570 0.061 0.000 2.548 70 I HA 0.135 4.305 4.170 0.000 0.000 0.287 70 I C -0.818 175.372 176.117 0.122 0.000 1.103 70 I CA -0.706 60.662 61.300 0.114 0.000 1.049 70 I CB 2.170 40.257 38.000 0.144 0.000 1.232 70 I HN -0.063 nan 8.210 nan 0.000 0.429 71 V N 6.665 126.680 119.914 0.169 0.000 2.495 71 V HA 0.435 4.555 4.120 0.000 0.000 0.298 71 V C -0.153 176.033 176.094 0.153 0.000 1.031 71 V CA -0.812 61.587 62.300 0.166 0.000 0.871 71 V CB 2.299 34.227 31.823 0.175 0.000 0.988 71 V HN 0.358 nan 8.190 nan 0.000 0.432 72 V N 4.126 124.064 119.914 0.041 0.000 2.364 72 V HA 0.336 4.456 4.120 0.000 0.000 0.272 72 V C 0.220 176.099 176.094 -0.358 0.000 1.036 72 V CA -0.436 61.737 62.300 -0.212 0.000 0.880 72 V CB 1.137 32.748 31.823 -0.353 0.000 0.991 72 V HN 0.897 nan 8.190 nan 0.000 0.460 73 E N 4.272 124.283 120.200 -0.315 0.000 2.249 73 E HA 0.577 4.927 4.350 0.000 0.000 0.280 73 E C -1.243 175.085 176.600 -0.453 0.000 1.016 73 E CA -0.208 55.992 56.400 -0.334 0.000 0.830 73 E CB 1.585 31.228 29.700 -0.095 0.000 1.081 73 E HN 0.549 nan 8.360 nan 0.000 0.395 74 F N 1.199 121.068 119.950 -0.136 0.000 2.588 74 F HA 0.455 4.982 4.527 0.000 0.000 0.314 74 F C -0.500 175.276 175.800 -0.041 0.000 1.069 74 F CA -1.175 56.784 58.000 -0.069 0.000 0.931 74 F CB 1.900 40.875 39.000 -0.041 0.000 1.260 74 F HN 0.115 nan 8.300 nan 0.000 0.465 75 V N 4.603 124.653 119.914 0.227 0.000 2.380 75 V HA 0.450 4.570 4.120 0.000 0.000 0.286 75 V C -0.569 175.624 176.094 0.165 0.000 1.015 75 V CA -0.449 61.923 62.300 0.120 0.000 0.834 75 V CB 1.504 33.357 31.823 0.050 0.000 1.009 75 V HN 0.522 nan 8.190 nan 0.000 0.428 76 L N 3.300 124.691 121.223 0.280 0.000 2.323 76 L HA 0.749 5.089 4.340 0.000 0.000 0.265 76 L C -0.055 177.083 176.870 0.446 0.000 1.012 76 L CA -0.555 54.476 54.840 0.318 0.000 0.820 76 L CB 2.708 44.955 42.059 0.313 0.000 1.334 76 L HN 0.431 nan 8.230 nan 0.000 0.427 77 T N 0.772 115.552 114.554 0.377 0.000 2.791 77 T HA 0.239 4.589 4.350 0.000 0.000 0.288 77 T C -0.255 174.563 174.700 0.195 0.000 0.999 77 T CA -0.611 61.662 62.100 0.288 0.000 0.952 77 T CB 1.351 70.304 68.868 0.142 0.000 0.938 77 T HN 0.387 nan 8.240 nan 0.000 0.444 78 K N 1.655 122.005 120.400 -0.083 0.000 2.469 78 K HA 0.245 4.565 4.320 0.000 0.000 0.274 78 K C 1.162 177.607 176.600 -0.258 0.000 0.983 78 K CA 0.276 56.217 56.287 -0.577 0.000 0.974 78 K CB 0.193 31.961 32.500 -1.220 0.000 0.913 78 K HN 0.778 nan 8.250 nan 0.000 0.493 79 G N 1.812 110.483 108.800 -0.215 0.000 3.228 79 G HA2 0.274 4.234 3.960 0.000 0.000 0.245 79 G HA3 0.274 4.234 3.960 0.000 0.000 0.245 79 G C 0.237 175.048 174.900 -0.148 0.000 1.051 79 G CA 0.327 45.343 45.100 -0.141 0.000 0.809 79 G HN 0.772 nan 8.290 nan 0.000 0.531 80 G N -0.308 108.381 108.800 -0.185 0.000 3.183 80 G HA2 0.516 4.477 3.960 0.000 0.000 0.247 80 G HA3 0.516 4.477 3.960 0.000 0.000 0.247 80 G C -0.987 173.817 174.900 -0.161 0.000 1.211 80 G CA -0.579 44.435 45.100 -0.144 0.000 0.835 80 G HN 0.061 nan 8.290 nan 0.000 0.604 81 N N -0.876 117.758 118.700 -0.110 0.000 2.989 81 N HA 0.454 5.194 4.740 0.000 0.000 0.338 81 N C 0.533 176.004 175.510 -0.065 0.000 1.369 81 N CA 0.050 53.041 53.050 -0.099 0.000 0.794 81 N CB 0.142 38.593 38.487 -0.061 0.000 1.359 81 N HN 0.729 nan 8.380 nan 0.000 0.609 82 G N -1.028 107.752 108.800 -0.034 0.000 2.163 82 G HA2 0.258 4.218 3.960 0.000 0.000 0.239 82 G HA3 0.258 4.218 3.960 0.000 0.000 0.239 82 G C 0.961 175.888 174.900 0.045 0.000 1.148 82 G CA 0.720 45.826 45.100 0.010 0.000 0.880 82 G HN 0.935 nan 8.290 nan 0.000 0.466 83 G N 1.617 110.466 108.800 0.082 0.000 2.198 83 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 83 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 83 G C 0.861 175.857 174.900 0.160 0.000 1.025 83 G CA 0.913 46.090 45.100 0.130 0.000 0.769 83 G HN 1.132 nan 8.290 nan 0.000 0.507 84 T N -0.521 114.089 114.554 0.093 0.000 3.001 84 T HA 0.293 4.643 4.350 0.000 0.000 0.251 84 T C 1.046 175.741 174.700 -0.008 0.000 1.040 84 T CA 1.134 63.242 62.100 0.013 0.000 0.985 84 T CB 0.708 69.533 68.868 -0.072 0.000 1.011 84 T HN 0.363 nan 8.240 nan 0.000 0.509 85 T N 1.340 115.967 114.554 0.123 0.000 2.888 85 T HA 0.576 4.926 4.350 0.000 0.000 0.284 85 T C -1.955 172.912 174.700 0.279 0.000 1.017 85 T CA -0.410 61.805 62.100 0.193 0.000 1.022 85 T CB 1.282 70.370 68.868 0.366 0.000 1.013 85 T HN 0.168 nan 8.240 nan 0.000 0.465 86 Y N 2.927 123.279 120.300 0.087 0.000 2.325 86 Y HA 0.305 4.855 4.550 0.000 0.000 0.336 86 Y C -1.016 174.976 175.900 0.152 0.000 1.130 86 Y CA -1.289 56.883 58.100 0.119 0.000 1.264 86 Y CB 0.002 38.623 38.460 0.268 0.000 1.128 86 Y HN 0.836 nan 8.280 nan 0.000 0.469 87 Y N 4.704 124.839 120.300 -0.276 0.000 3.037 87 Y HA -0.282 4.268 4.550 0.000 0.000 0.204 87 Y C -1.883 173.818 175.900 -0.331 0.000 1.275 87 Y CA 0.279 58.202 58.100 -0.295 0.000 1.066 87 Y CB -0.981 37.353 38.460 -0.210 0.000 1.305 87 Y HN 0.493 nan 8.280 nan 0.000 0.499 88 P HA -0.311 nan 4.420 nan 0.000 0.213 88 P C 1.676 178.707 177.300 -0.449 0.000 1.170 88 P CA 2.662 65.544 63.100 -0.362 0.000 0.902 88 P CB 0.053 31.519 31.700 -0.391 0.000 0.789 89 A N -0.342 122.099 122.820 -0.633 0.000 1.908 89 A HA -0.289 4.031 4.320 0.000 0.000 0.218 89 A C 2.341 179.849 177.584 -0.126 0.000 1.181 89 A CA 2.059 53.847 52.037 -0.414 0.000 0.627 89 A CB -1.432 17.334 19.000 -0.390 0.000 0.818 89 A HN 0.229 nan 8.150 nan 0.000 0.445 90 E N -0.391 119.758 120.200 -0.084 0.000 2.012 90 E HA -0.277 4.073 4.350 0.000 0.000 0.197 90 E C 2.077 178.625 176.600 -0.086 0.000 1.007 90 E CA 1.492 57.932 56.400 0.066 0.000 0.816 90 E CB -0.270 29.571 29.700 0.236 0.000 0.762 90 E HN 0.731 nan 8.360 nan 0.000 0.451 91 E N 0.409 120.404 120.200 -0.343 0.000 2.160 91 E HA -0.210 4.140 4.350 0.000 0.000 0.195 91 E C 2.325 178.756 176.600 -0.283 0.000 0.991 91 E CA 0.671 56.710 56.400 -0.602 0.000 0.810 91 E CB -0.123 28.834 29.700 -1.238 0.000 0.742 91 E HN 0.358 nan 8.360 nan 0.000 0.466 92 L N 0.657 121.723 121.223 -0.262 0.000 2.012 92 L HA -0.112 4.229 4.340 0.000 0.000 0.210 92 L C 1.323 178.132 176.870 -0.102 0.000 1.073 92 L CA 0.760 55.453 54.840 -0.246 0.000 0.748 92 L CB -0.066 41.659 42.059 -0.557 0.000 0.891 92 L HN 0.250 nan 8.230 nan 0.000 0.431 93 L N 0.964 122.187 121.223 0.000 0.000 2.505 93 L HA -0.086 4.254 4.340 0.000 0.000 0.279 93 L C 1.380 178.232 176.870 -0.030 0.000 1.211 93 L CA 0.118 55.002 54.840 0.074 0.000 1.059 93 L CB 0.519 42.615 42.059 0.061 0.000 1.340 93 L HN 0.385 nan 8.230 nan 0.000 0.447 94 Q N 2.260 122.083 119.800 0.038 0.000 2.226 94 Q HA -0.105 4.235 4.340 0.000 0.000 0.204 94 Q C -0.350 175.699 176.000 0.083 0.000 0.975 94 Q CA 1.332 57.180 55.803 0.074 0.000 0.866 94 Q CB 0.375 29.179 28.738 0.109 0.000 0.915 94 Q HN 0.783 nan 8.270 nan 0.000 0.440 95 D N -2.249 118.173 120.400 0.037 0.000 2.738 95 D HA 0.211 4.851 4.640 0.000 0.000 0.229 95 D C -1.133 175.148 176.300 -0.032 0.000 1.200 95 D CA -0.526 53.443 54.000 -0.052 0.000 0.746 95 D CB 0.966 41.711 40.800 -0.092 0.000 1.597 95 D HN -0.023 nan 8.370 nan 0.000 0.471 96 V N -0.793 119.084 119.914 -0.062 0.000 2.604 96 V HA 0.669 4.790 4.120 0.000 0.000 0.305 96 V C -0.207 175.876 176.094 -0.018 0.000 1.043 96 V CA -0.718 61.546 62.300 -0.060 0.000 0.888 96 V CB 1.931 33.789 31.823 0.058 0.000 0.995 96 V HN 0.671 nan 8.190 nan 0.000 0.429 97 E N 3.032 123.158 120.200 -0.124 0.000 2.187 97 E HA 0.502 4.852 4.350 0.000 0.000 0.268 97 E C -1.737 174.714 176.600 -0.249 0.000 0.896 97 E CA -0.766 55.553 56.400 -0.136 0.000 0.766 97 E CB 2.250 31.916 29.700 -0.055 0.000 1.142 97 E HN 0.654 nan 8.360 nan 0.000 0.408 98 L N 4.695 125.617 121.223 -0.501 0.000 2.294 98 L HA 0.451 4.791 4.340 0.000 0.000 0.283 98 L C -0.902 175.811 176.870 -0.261 0.000 1.015 98 L CA -0.109 54.405 54.840 -0.544 0.000 0.831 98 L CB 1.165 42.532 42.059 -1.154 0.000 1.217 98 L HN 0.740 nan 8.230 nan 0.000 0.420 99 E N 5.800 125.939 120.200 -0.101 0.000 2.238 99 E HA 0.548 4.898 4.350 0.000 0.000 0.267 99 E C -1.625 174.945 176.600 -0.050 0.000 0.887 99 E CA -0.694 55.680 56.400 -0.042 0.000 0.769 99 E CB 2.382 32.124 29.700 0.070 0.000 1.187 99 E HN 0.669 nan 8.360 nan 0.000 0.416 100 I N 2.956 123.474 120.570 -0.087 0.000 2.478 100 I HA 0.326 4.496 4.170 0.000 0.000 0.287 100 I C 0.658 176.613 176.117 -0.271 0.000 1.042 100 I CA -0.427 60.797 61.300 -0.128 0.000 1.067 100 I CB 1.966 39.899 38.000 -0.112 0.000 1.233 100 I HN 0.924 nan 8.210 nan 0.000 0.431 101 G N 4.018 112.649 108.800 -0.281 0.000 2.168 101 G HA2 -0.161 3.799 3.960 0.000 0.000 0.257 101 G HA3 -0.161 3.799 3.960 0.000 0.000 0.257 101 G C 0.983 175.778 174.900 -0.175 0.000 0.997 101 G CA 0.498 45.310 45.100 -0.480 0.000 0.708 101 G HN 1.592 nan 8.290 nan 0.000 0.520 102 G N -1.714 107.039 108.800 -0.078 0.000 2.195 102 G HA2 -0.245 3.715 3.960 0.000 0.000 0.246 102 G HA3 -0.245 3.715 3.960 0.000 0.000 0.246 102 G C 0.230 175.090 174.900 -0.067 0.000 0.984 102 G CA 1.138 46.219 45.100 -0.032 0.000 0.633 102 G HN 1.367 nan 8.290 nan 0.000 0.525 103 Q N 0.471 120.207 119.800 -0.107 0.000 2.278 103 Q HA 0.478 4.818 4.340 0.000 0.000 0.257 103 Q C 0.548 176.497 176.000 -0.086 0.000 0.928 103 Q CA -0.808 54.939 55.803 -0.094 0.000 0.932 103 Q CB 0.779 29.453 28.738 -0.107 0.000 1.221 103 Q HN 0.449 nan 8.270 nan 0.000 0.434 104 R N 4.585 125.039 120.500 -0.077 0.000 2.458 104 R HA 0.010 4.350 4.340 0.000 0.000 0.303 104 R C 0.503 176.765 176.300 -0.064 0.000 1.013 104 R CA 0.167 56.219 56.100 -0.080 0.000 1.026 104 R CB 0.295 30.553 30.300 -0.071 0.000 0.948 104 R HN 0.653 nan 8.270 nan 0.000 0.417 105 I N 1.898 122.419 120.570 -0.081 0.000 2.867 105 I HA 0.217 4.387 4.170 0.000 0.000 0.265 105 I C 0.183 176.282 176.117 -0.030 0.000 1.162 105 I CA 0.660 61.935 61.300 -0.041 0.000 1.471 105 I CB -0.859 37.150 38.000 0.016 0.000 1.123 105 I HN 0.693 nan 8.210 nan 0.000 0.440 106 D N -0.057 120.268 120.400 -0.126 0.000 2.742 106 D HA 0.309 4.949 4.640 0.000 0.000 0.262 106 D C -1.239 174.969 176.300 -0.153 0.000 1.240 106 D CA -0.520 53.437 54.000 -0.072 0.000 0.752 106 D CB 1.900 42.720 40.800 0.034 0.000 1.290 106 D HN -0.097 nan 8.370 nan 0.000 0.420 107 K N 1.442 121.880 120.400 0.064 0.000 2.561 107 K HA 0.445 4.765 4.320 0.000 0.000 0.254 107 K C -1.533 175.153 176.600 0.143 0.000 0.942 107 K CA -0.604 55.696 56.287 0.022 0.000 0.818 107 K CB 0.913 33.377 32.500 -0.061 0.000 1.306 107 K HN 0.435 nan 8.250 nan 0.000 0.435 108 H N 1.281 120.354 119.070 0.005 0.000 2.754 108 H HA 0.540 5.096 4.556 0.000 0.000 0.352 108 H C -0.914 174.225 175.328 -0.315 0.000 1.213 108 H CA -0.408 55.639 56.048 -0.002 0.000 1.244 108 H CB 0.824 30.767 29.762 0.302 0.000 1.843 108 H HN 0.449 nan 8.280 nan 0.000 0.587 109 Y N -1.032 119.478 120.300 0.351 0.000 2.638 109 Y HA 0.216 4.766 4.550 0.000 0.000 0.339 109 Y C 1.498 177.459 175.900 0.101 0.000 1.084 109 Y CA -1.065 57.132 58.100 0.163 0.000 1.068 109 Y CB 0.494 39.021 38.460 0.111 0.000 1.294 109 Y HN 0.408 nan 8.280 nan 0.000 0.480 110 N N 0.683 119.522 118.700 0.231 0.000 2.053 110 N HA -0.290 4.450 4.740 0.000 0.000 0.200 110 N C 1.258 176.958 175.510 0.317 0.000 1.041 110 N CA 2.495 55.690 53.050 0.242 0.000 0.882 110 N CB -0.462 38.274 38.487 0.415 0.000 1.080 110 N HN 0.902 nan 8.380 nan 0.000 0.481 111 D N 0.441 121.011 120.400 0.282 0.000 2.203 111 D HA -0.186 4.454 4.640 0.000 0.000 0.199 111 D C 1.808 178.251 176.300 0.238 0.000 0.997 111 D CA 0.987 55.125 54.000 0.230 0.000 0.863 111 D CB -0.260 40.696 40.800 0.260 0.000 0.928 111 D HN 0.487 nan 8.370 nan 0.000 0.458 112 W N -0.158 121.133 121.300 -0.015 0.000 2.354 112 W HA -0.271 4.389 4.660 0.000 0.000 0.315 112 W C 1.641 178.173 176.519 0.021 0.000 1.206 112 W CA 0.579 57.738 57.345 -0.309 0.000 1.290 112 W CB -0.536 28.782 29.460 -0.236 0.000 1.152 112 W HN -0.074 nan 8.180 nan 0.000 0.489 113 F N 1.197 121.021 119.950 -0.211 0.000 2.063 113 F HA -0.273 4.254 4.527 0.000 0.000 0.298 113 F C 2.720 178.378 175.800 -0.236 0.000 1.109 113 F CA 2.325 60.167 58.000 -0.263 0.000 1.212 113 F CB -1.615 37.393 39.000 0.014 0.000 0.973 113 F HN -0.134 nan 8.300 nan 0.000 0.480 114 R N 0.177 120.734 120.500 0.095 0.000 2.097 114 R HA -0.159 4.181 4.340 0.000 0.000 0.236 114 R C 2.261 178.528 176.300 -0.054 0.000 1.135 114 R CA 2.473 58.556 56.100 -0.028 0.000 0.934 114 R CB -1.234 29.026 30.300 -0.066 0.000 0.846 114 R HN 0.224 nan 8.270 nan 0.000 0.431 115 T N -0.053 114.477 114.554 -0.039 0.000 2.720 115 T HA -0.194 4.156 4.350 0.000 0.000 0.268 115 T C 1.399 175.878 174.700 -0.367 0.000 1.037 115 T CA 1.631 63.643 62.100 -0.147 0.000 1.144 115 T CB -0.558 68.259 68.868 -0.084 0.000 0.864 115 T HN 0.361 nan 8.240 nan 0.000 0.444 116 Y N 2.048 121.866 120.300 -0.804 0.000 2.128 116 Y HA -0.191 4.359 4.550 0.000 0.000 0.284 116 Y C 2.247 177.866 175.900 -0.469 0.000 1.154 116 Y CA 1.749 59.352 58.100 -0.829 0.000 1.149 116 Y CB -0.622 37.073 38.460 -1.275 0.000 0.976 116 Y HN 0.168 nan 8.280 nan 0.000 0.505 117 D N -0.170 119.957 120.400 -0.455 0.000 2.092 117 D HA -0.228 4.412 4.640 0.000 0.000 0.193 117 D C 2.234 178.307 176.300 -0.377 0.000 0.994 117 D CA 1.816 55.541 54.000 -0.458 0.000 0.828 117 D CB -0.480 40.118 40.800 -0.336 0.000 0.963 117 D HN 0.443 nan 8.370 nan 0.000 0.450 118 A N -0.469 122.179 122.820 -0.287 0.000 1.978 118 A HA -0.092 4.228 4.320 0.000 0.000 0.220 118 A C 2.309 179.688 177.584 -0.342 0.000 1.170 118 A CA 1.094 52.994 52.037 -0.228 0.000 0.636 118 A CB -0.494 18.422 19.000 -0.139 0.000 0.810 118 A HN 0.362 nan 8.150 nan 0.000 0.448 119 L N -2.958 117.960 121.223 -0.507 0.000 2.187 119 L HA 0.115 4.455 4.340 0.000 0.000 0.197 119 L C 2.117 178.396 176.870 -0.985 0.000 1.090 119 L CA 0.818 55.186 54.840 -0.787 0.000 0.781 119 L CB -0.317 41.134 42.059 -1.012 0.000 0.956 119 L HN 0.391 nan 8.230 nan 0.000 0.463 120 F N -0.608 118.929 119.950 -0.688 0.000 2.698 120 F HA 0.159 4.687 4.527 0.000 0.000 0.295 120 F C 1.432 176.888 175.800 -0.574 0.000 1.124 120 F CA -0.283 57.324 58.000 -0.654 0.000 1.426 120 F CB -0.086 38.444 39.000 -0.784 0.000 1.120 120 F HN -0.113 nan 8.300 nan 0.000 0.583 121 R N 1.539 121.741 120.500 -0.498 0.000 2.528 121 R HA 0.609 4.949 4.340 0.000 0.000 0.271 121 R C -0.412 175.771 176.300 -0.196 0.000 1.056 121 R CA -0.193 55.719 56.100 -0.313 0.000 1.117 121 R CB 0.742 30.836 30.300 -0.343 0.000 1.085 121 R HN 0.222 nan 8.270 nan 0.000 0.530 122 M N -0.096 119.444 119.600 -0.101 0.000 2.895 122 M HA 0.357 4.837 4.480 0.000 0.000 0.271 122 M C -0.823 175.475 176.300 -0.003 0.000 1.174 122 M CA -0.824 54.442 55.300 -0.057 0.000 0.816 122 M CB 1.547 34.094 32.600 -0.088 0.000 1.647 122 M HN 0.801 nan 8.290 nan 0.000 0.506 123 N N 0.086 118.793 118.700 0.011 0.000 1.202 123 N HA -0.252 4.488 4.740 0.000 0.000 0.108 123 N C -0.262 175.298 175.510 0.084 0.000 0.816 123 N CA 1.644 54.712 53.050 0.030 0.000 0.848 123 N CB -0.986 37.505 38.487 0.007 0.000 0.972 123 N HN 0.885 nan 8.380 nan 0.000 0.645 124 D N -0.005 120.445 120.400 0.084 0.000 2.117 124 D HA -0.100 4.540 4.640 0.000 0.000 0.197 124 D C 1.420 177.805 176.300 0.143 0.000 0.987 124 D CA 1.522 55.608 54.000 0.144 0.000 0.829 124 D CB -0.707 40.156 40.800 0.104 0.000 0.961 124 D HN 0.440 nan 8.370 nan 0.000 0.460 125 D N 0.457 120.906 120.400 0.081 0.000 2.106 125 D HA -0.216 4.425 4.640 0.000 0.000 0.191 125 D C 2.008 178.368 176.300 0.100 0.000 0.997 125 D CA 1.437 55.475 54.000 0.063 0.000 0.834 125 D CB -0.030 40.784 40.800 0.023 0.000 0.956 125 D HN 0.062 nan 8.370 nan 0.000 0.448 126 R N -1.299 119.262 120.500 0.102 0.000 2.091 126 R HA -0.237 4.103 4.340 0.000 0.000 0.238 126 R C 2.373 178.828 176.300 0.257 0.000 1.136 126 R CA 1.447 57.637 56.100 0.150 0.000 0.959 126 R CB -0.730 29.629 30.300 0.098 0.000 0.856 126 R HN 0.369 nan 8.270 nan 0.000 0.437 127 Y N 1.718 122.090 120.300 0.120 0.000 2.224 127 Y HA -0.211 4.339 4.550 0.000 0.000 0.289 127 Y C 1.910 177.876 175.900 0.111 0.000 1.146 127 Y CA 1.951 60.120 58.100 0.114 0.000 1.182 127 Y CB -0.755 37.749 38.460 0.075 0.000 0.983 127 Y HN 0.224 nan 8.280 nan 0.000 0.524 128 N N -1.267 117.379 118.700 -0.090 0.000 2.166 128 N HA -0.277 4.464 4.740 0.000 0.000 0.186 128 N C 1.878 177.353 175.510 -0.058 0.000 1.019 128 N CA 1.092 54.041 53.050 -0.169 0.000 0.856 128 N CB -0.498 37.965 38.487 -0.038 0.000 0.993 128 N HN 0.492 nan 8.380 nan 0.000 0.426 129 Y N 1.744 122.024 120.300 -0.033 0.000 2.403 129 Y HA -0.097 4.453 4.550 0.000 0.000 0.291 129 Y C 2.444 178.402 175.900 0.098 0.000 1.143 129 Y CA 1.246 59.370 58.100 0.039 0.000 1.257 129 Y CB -0.198 38.299 38.460 0.061 0.000 0.984 129 Y HN -0.005 nan 8.280 nan 0.000 0.550 130 R N -0.204 120.285 120.500 -0.018 0.000 2.112 130 R HA 0.025 4.365 4.340 0.000 0.000 0.216 130 R C 2.360 178.523 176.300 -0.228 0.000 1.080 130 R CA 0.714 56.744 56.100 -0.117 0.000 0.996 130 R CB -0.092 30.203 30.300 -0.008 0.000 0.902 130 R HN 0.202 nan 8.270 nan 0.000 0.449 131 R N -0.114 120.212 120.500 -0.290 0.000 2.105 131 R HA -0.100 4.241 4.340 0.000 0.000 0.239 131 R C 2.196 178.407 176.300 -0.148 0.000 1.135 131 R CA 1.948 57.894 56.100 -0.257 0.000 0.967 131 R CB -0.209 29.890 30.300 -0.335 0.000 0.861 131 R HN 0.287 nan 8.270 nan 0.000 0.442 132 M N -0.766 118.761 119.600 -0.122 0.000 2.319 132 M HA -0.077 4.403 4.480 0.000 0.000 0.265 132 M C 1.193 177.521 176.300 0.047 0.000 1.068 132 M CA 1.371 56.667 55.300 -0.005 0.000 1.118 132 M CB 0.347 32.949 32.600 0.003 0.000 1.395 132 M HN 0.055 nan 8.290 nan 0.000 0.435 133 T N -0.451 114.022 114.554 -0.135 0.000 3.023 133 T HA 0.068 4.418 4.350 0.000 0.000 0.253 133 T C -0.073 174.414 174.700 -0.354 0.000 1.038 133 T CA 0.079 62.061 62.100 -0.197 0.000 0.962 133 T CB 0.094 68.772 68.868 -0.318 0.000 1.018 133 T HN 0.489 nan 8.240 nan 0.000 0.521 134 D N -1.258 119.035 120.400 -0.178 0.000 2.970 134 D HA 0.038 4.679 4.640 0.000 0.000 0.344 134 D C -1.502 174.753 176.300 -0.076 0.000 1.365 134 D CA -0.870 52.989 54.000 -0.235 0.000 0.910 134 D CB 0.160 40.733 40.800 -0.377 0.000 1.445 134 D HN 0.013 nan 8.370 nan 0.000 0.532 135 W N 0.949 122.316 121.300 0.112 0.000 2.335 135 W HA 0.436 5.096 4.660 0.000 0.000 0.307 135 W C 0.628 177.163 176.519 0.026 0.000 1.117 135 W CA -0.664 56.727 57.345 0.077 0.000 1.228 135 W CB 1.577 31.086 29.460 0.081 0.000 1.240 135 W HN 0.322 nan 8.180 nan 0.000 0.468 136 V N 0.438 120.480 119.914 0.213 0.000 3.070 136 V HA 0.276 4.396 4.120 0.000 0.000 0.345 136 V C 0.107 176.311 176.094 0.183 0.000 1.403 136 V CA -0.126 62.283 62.300 0.181 0.000 1.155 136 V CB -0.306 31.622 31.823 0.175 0.000 1.140 136 V HN 0.556 nan 8.190 nan 0.000 0.505 137 N N 2.377 121.187 118.700 0.184 0.000 2.433 137 N HA 0.208 4.949 4.740 0.000 0.000 0.270 137 N C 0.013 175.585 175.510 0.103 0.000 1.354 137 N CA 0.077 53.209 53.050 0.137 0.000 0.889 137 N CB 0.491 39.053 38.487 0.125 0.000 1.285 137 N HN 0.489 nan 8.380 nan 0.000 0.503 138 N N 0.947 119.706 118.700 0.097 0.000 2.778 138 N HA -0.162 4.578 4.740 0.000 0.000 0.249 138 N C -0.423 175.093 175.510 0.010 0.000 1.069 138 N CA 0.961 54.042 53.050 0.052 0.000 0.831 138 N CB -0.932 37.580 38.487 0.041 0.000 1.142 138 N HN 0.524 nan 8.380 nan 0.000 0.573 139 E N 0.804 121.009 120.200 0.009 0.000 2.565 139 E HA -0.017 4.333 4.350 0.000 0.000 0.268 139 E C 1.044 177.542 176.600 -0.170 0.000 1.000 139 E CA 0.572 56.920 56.400 -0.087 0.000 0.964 139 E CB 0.894 30.493 29.700 -0.169 0.000 0.955 139 E HN 0.361 nan 8.360 nan 0.000 0.459 140 L N 0.776 121.898 121.223 -0.168 0.000 2.578 140 L HA 0.321 4.661 4.340 0.000 0.000 0.259 140 L C 0.374 177.114 176.870 -0.217 0.000 1.082 140 L CA -1.335 53.409 54.840 -0.159 0.000 0.843 140 L CB 0.629 42.632 42.059 -0.095 0.000 1.535 140 L HN 0.249 nan 8.230 nan 0.000 0.510 141 V N 0.722 120.538 119.914 -0.164 0.000 2.901 141 V HA 0.128 4.248 4.120 0.000 0.000 0.307 141 V C 1.203 177.212 176.094 -0.142 0.000 1.084 141 V CA 1.557 63.760 62.300 -0.162 0.000 1.184 141 V CB 0.403 32.161 31.823 -0.108 0.000 0.941 141 V HN 1.036 nan 8.190 nan 0.000 0.493 142 G N 2.884 111.602 108.800 -0.136 0.000 2.267 142 G HA2 -0.171 3.789 3.960 0.000 0.000 0.257 142 G HA3 -0.171 3.789 3.960 0.000 0.000 0.257 142 G C 0.536 175.394 174.900 -0.071 0.000 0.998 142 G CA 0.284 45.334 45.100 -0.083 0.000 0.620 142 G HN 1.686 nan 8.290 nan 0.000 0.529 143 A N 0.105 122.844 122.820 -0.135 0.000 2.531 143 A HA 0.539 4.859 4.320 0.000 0.000 0.236 143 A C 0.500 178.132 177.584 0.080 0.000 1.062 143 A CA 1.423 53.419 52.037 -0.068 0.000 0.760 143 A CB 0.379 19.272 19.000 -0.178 0.000 0.995 143 A HN 0.987 nan 8.150 nan 0.000 0.501 144 Q N 1.414 121.316 119.800 0.171 0.000 2.309 144 Q HA 0.517 4.857 4.340 0.000 0.000 0.270 144 Q C -0.877 175.232 176.000 0.183 0.000 1.023 144 Q CA -0.532 55.409 55.803 0.229 0.000 0.758 144 Q CB 1.033 29.840 28.738 0.115 0.000 1.247 144 Q HN 0.750 nan 8.270 nan 0.000 0.455 145 K N 2.479 122.960 120.400 0.137 0.000 2.340 145 K HA 0.472 4.792 4.320 0.000 0.000 0.244 145 K C -0.941 175.284 176.600 -0.625 0.000 0.973 145 K CA -0.898 55.193 56.287 -0.328 0.000 0.828 145 K CB 1.489 33.552 32.500 -0.728 0.000 1.226 145 K HN 0.417 nan 8.250 nan 0.000 0.437 146 R N 2.860 122.991 120.500 -0.615 0.000 2.221 146 R HA 0.297 4.637 4.340 0.000 0.000 0.327 146 R C -1.262 174.528 176.300 -0.851 0.000 1.033 146 R CA -0.145 55.618 56.100 -0.561 0.000 0.887 146 R CB -0.136 29.955 30.300 -0.349 0.000 1.057 146 R HN 0.467 nan 8.270 nan 0.000 0.455 147 F N 3.663 123.341 119.950 -0.453 0.000 2.480 147 F HA 0.408 4.935 4.527 0.000 0.000 0.329 147 F C -0.337 175.114 175.800 -0.581 0.000 1.091 147 F CA -0.757 57.000 58.000 -0.405 0.000 0.972 147 F CB 1.443 40.319 39.000 -0.205 0.000 1.150 147 F HN 0.355 nan 8.300 nan 0.000 0.467 148 Y N 1.552 121.914 120.300 0.103 0.000 2.350 148 Y HA 0.596 5.146 4.550 0.000 0.000 0.338 148 Y C -0.697 175.234 175.900 0.052 0.000 0.961 148 Y CA -1.208 56.904 58.100 0.021 0.000 1.100 148 Y CB 1.798 40.239 38.460 -0.032 0.000 1.179 148 Y HN 0.180 nan 8.280 nan 0.000 0.454 149 V N 5.954 125.973 119.914 0.174 0.000 2.326 149 V HA 0.357 4.477 4.120 0.000 0.000 0.281 149 V C -2.289 173.945 176.094 0.234 0.000 1.015 149 V CA -2.094 60.346 62.300 0.233 0.000 0.823 149 V CB 1.384 33.354 31.823 0.245 0.000 1.009 149 V HN 0.543 nan 8.190 nan 0.000 0.436 150 P HA 0.257 nan 4.420 nan 0.000 0.282 150 P C -0.277 177.033 177.300 0.016 0.000 1.262 150 P CA -0.146 63.018 63.100 0.107 0.000 0.773 150 P CB 1.293 33.037 31.700 0.075 0.000 0.879 151 L N 4.545 125.764 121.223 -0.008 0.000 2.472 151 L HA 0.274 4.614 4.340 0.000 0.000 0.260 151 L C 1.491 178.141 176.870 -0.365 0.000 1.209 151 L CA -0.242 54.527 54.840 -0.119 0.000 0.817 151 L CB 0.334 42.369 42.059 -0.040 0.000 1.106 151 L HN 0.440 nan 8.230 nan 0.000 0.479 152 I N -2.004 118.213 120.570 -0.588 0.000 3.007 152 I HA 0.293 4.463 4.170 0.000 0.000 0.333 152 I C -0.537 175.277 176.117 -0.506 0.000 1.489 152 I CA -0.441 60.500 61.300 -0.599 0.000 0.906 152 I CB 0.032 37.535 38.000 -0.829 0.000 1.702 152 I HN 0.184 nan 8.210 nan 0.000 0.548 153 F N 1.046 120.768 119.950 -0.381 0.000 2.370 153 F HA 0.399 4.926 4.527 0.000 0.000 0.319 153 F C 1.692 177.156 175.800 -0.561 0.000 1.129 153 F CA -0.765 56.974 58.000 -0.434 0.000 1.109 153 F CB 0.522 39.053 39.000 -0.781 0.000 1.262 153 F HN 0.210 nan 8.300 nan 0.000 0.534 154 F N 0.710 120.669 119.950 0.014 0.000 2.039 154 F HA -0.386 4.142 4.527 0.000 0.000 0.296 154 F C 1.894 177.683 175.800 -0.019 0.000 1.119 154 F CA 1.484 59.493 58.000 0.015 0.000 1.211 154 F CB -2.008 37.056 39.000 0.107 0.000 0.956 154 F HN 0.349 nan 8.300 nan 0.000 0.496 155 F N 0.366 120.040 119.950 -0.459 0.000 2.722 155 F HA 0.148 4.675 4.527 0.000 0.000 0.298 155 F C 1.355 177.052 175.800 -0.172 0.000 1.175 155 F CA 0.521 58.400 58.000 -0.201 0.000 1.462 155 F CB -1.310 37.503 39.000 -0.312 0.000 1.111 155 F HN 0.011 nan 8.300 nan 0.000 0.592 156 N N 0.275 118.609 118.700 -0.609 0.000 2.388 156 N HA -0.039 4.701 4.740 0.000 0.000 0.176 156 N C 1.560 176.955 175.510 -0.193 0.000 1.062 156 N CA 0.535 53.355 53.050 -0.383 0.000 0.895 156 N CB -0.181 38.021 38.487 -0.474 0.000 1.018 156 N HN 0.512 nan 8.380 nan 0.000 0.456 157 Q N -0.132 119.577 119.800 -0.151 0.000 2.302 157 Q HA 0.136 4.476 4.340 0.000 0.000 0.202 157 Q C -0.088 175.909 176.000 -0.005 0.000 0.936 157 Q CA 0.850 56.610 55.803 -0.072 0.000 0.886 157 Q CB 0.599 29.308 28.738 -0.049 0.000 0.986 157 Q HN 0.103 nan 8.270 nan 0.000 0.487 158 T N 1.592 116.169 114.554 0.037 0.000 3.172 158 T HA 0.174 4.524 4.350 0.000 0.000 0.320 158 T C -2.309 172.437 174.700 0.076 0.000 1.085 158 T CA -1.009 61.126 62.100 0.059 0.000 1.052 158 T CB 2.509 71.430 68.868 0.089 0.000 1.107 158 T HN -0.138 nan 8.240 nan 0.000 0.458 159 P HA -0.048 nan 4.420 nan 0.000 0.221 159 P C 1.579 178.910 177.300 0.051 0.000 1.145 159 P CA 0.769 63.876 63.100 0.011 0.000 0.795 159 P CB -0.101 31.563 31.700 -0.060 0.000 0.775 160 G N -0.163 108.683 108.800 0.076 0.000 2.535 160 G HA2 -0.118 3.842 3.960 0.000 0.000 0.218 160 G HA3 -0.118 3.842 3.960 0.000 0.000 0.218 160 G C 1.289 176.318 174.900 0.215 0.000 1.122 160 G CA 0.254 45.421 45.100 0.112 0.000 0.769 160 G HN 0.298 nan 8.290 nan 0.000 0.549 161 L N 0.237 121.620 121.223 0.266 0.000 3.016 161 L HA 0.409 4.749 4.340 0.000 0.000 0.267 161 L C 1.385 178.459 176.870 0.340 0.000 1.182 161 L CA -0.623 54.475 54.840 0.430 0.000 0.997 161 L CB 0.445 42.779 42.059 0.458 0.000 1.354 161 L HN 0.127 nan 8.230 nan 0.000 0.569 162 A N 1.254 124.199 122.820 0.207 0.000 2.600 162 A HA -0.013 4.307 4.320 0.000 0.000 0.244 162 A C 0.217 177.738 177.584 -0.105 0.000 1.016 162 A CA 0.290 52.357 52.037 0.050 0.000 0.778 162 A CB -0.181 18.790 19.000 -0.049 0.000 0.920 162 A HN 0.298 nan 8.150 nan 0.000 0.513 163 L N 5.681 126.715 121.223 -0.315 0.000 2.418 163 L HA 0.223 4.563 4.340 0.000 0.000 0.274 163 L C -1.595 175.057 176.870 -0.363 0.000 1.135 163 L CA -1.416 53.152 54.840 -0.453 0.000 0.870 163 L CB 1.065 42.667 42.059 -0.762 0.000 1.154 163 L HN 0.554 nan 8.230 nan 0.000 0.462 164 P HA 0.113 nan 4.420 nan 0.000 0.274 164 P C 0.688 177.913 177.300 -0.125 0.000 1.504 164 P CA -0.302 62.694 63.100 -0.174 0.000 1.011 164 P CB 0.750 32.492 31.700 0.071 0.000 1.366 165 L N 3.686 124.807 121.223 -0.170 0.000 2.083 165 L HA -0.146 4.194 4.340 0.000 0.000 0.209 165 L C 2.377 179.202 176.870 -0.075 0.000 1.083 165 L CA 1.411 56.179 54.840 -0.120 0.000 0.752 165 L CB -0.707 41.283 42.059 -0.115 0.000 0.899 165 L HN 0.292 nan 8.230 nan 0.000 0.433 166 I N -2.156 118.373 120.570 -0.069 0.000 2.850 166 I HA -0.131 4.039 4.170 0.000 0.000 0.266 166 I C 2.076 178.199 176.117 0.011 0.000 1.257 166 I CA 1.109 62.389 61.300 -0.033 0.000 1.465 166 I CB -0.610 37.380 38.000 -0.016 0.000 1.091 166 I HN 0.108 nan 8.210 nan 0.000 0.467 167 A N 0.894 123.748 122.820 0.057 0.000 2.390 167 A HA 0.485 4.805 4.320 0.000 0.000 0.232 167 A C 1.442 179.056 177.584 0.049 0.000 1.233 167 A CA -0.132 51.978 52.037 0.121 0.000 0.907 167 A CB 0.035 19.224 19.000 0.315 0.000 0.967 167 A HN 0.441 nan 8.150 nan 0.000 0.512 168 L N 0.110 121.327 121.223 -0.009 0.000 3.154 168 L HA 0.168 4.508 4.340 0.000 0.000 0.266 168 L C 1.753 178.561 176.870 -0.103 0.000 1.300 168 L CA 0.007 54.840 54.840 -0.010 0.000 1.028 168 L CB 0.366 42.447 42.059 0.037 0.000 1.412 168 L HN 0.603 nan 8.230 nan 0.000 0.564 169 Q N 0.577 120.222 119.800 -0.257 0.000 2.173 169 Q HA -0.237 4.103 4.340 0.000 0.000 0.208 169 Q C 0.899 176.671 176.000 -0.380 0.000 0.989 169 Q CA 2.186 57.754 55.803 -0.391 0.000 0.872 169 Q CB -0.073 28.290 28.738 -0.626 0.000 0.909 169 Q HN 0.661 nan 8.270 nan 0.000 0.420 170 Y N -1.172 119.076 120.300 -0.087 0.000 2.457 170 Y HA 0.203 4.753 4.550 -0.000 0.000 0.263 170 Y C 0.186 175.997 175.900 -0.149 0.000 1.164 170 Y CA -0.730 57.285 58.100 -0.143 0.000 1.274 170 Y CB 0.546 38.871 38.460 -0.225 0.000 1.097 170 Y HN 0.108 nan 8.280 nan 0.000 0.523 171 H N 1.084 120.203 119.070 0.082 0.000 2.495 171 H HA 0.257 4.813 4.556 0.000 0.000 0.348 171 H C -0.536 174.799 175.328 0.011 0.000 1.113 171 H CA -1.407 54.671 56.048 0.050 0.000 1.195 171 H CB 1.361 31.145 29.762 0.036 0.000 1.521 171 H HN 0.288 nan 8.280 nan 0.000 0.509 172 E N 1.145 121.443 120.200 0.163 0.000 2.227 172 E HA 0.457 4.807 4.350 0.000 0.000 0.282 172 E C -0.836 175.774 176.600 0.017 0.000 1.015 172 E CA -0.858 55.581 56.400 0.066 0.000 0.823 172 E CB 1.322 31.060 29.700 0.063 0.000 1.081 172 E HN 0.089 nan 8.360 nan 0.000 0.396 173 V N 3.815 123.714 119.914 -0.024 0.000 2.347 173 V HA 0.341 4.461 4.120 0.000 0.000 0.280 173 V C -0.118 175.930 176.094 -0.076 0.000 1.021 173 V CA -0.664 61.596 62.300 -0.067 0.000 0.847 173 V CB 0.524 32.272 31.823 -0.125 0.000 0.990 173 V HN 0.634 nan 8.190 nan 0.000 0.444 174 K N 4.843 125.196 120.400 -0.078 0.000 2.395 174 K HA 0.775 5.095 4.320 0.000 0.000 0.247 174 K C -1.432 175.032 176.600 -0.227 0.000 0.973 174 K CA -0.842 55.343 56.287 -0.170 0.000 0.828 174 K CB 2.830 35.190 32.500 -0.233 0.000 1.272 174 K HN 0.422 nan 8.250 nan 0.000 0.439 175 L N 2.581 123.580 121.223 -0.372 0.000 2.356 175 L HA 0.444 4.785 4.340 0.000 0.000 0.277 175 L C -1.415 175.026 176.870 -0.714 0.000 0.996 175 L CA -0.885 53.664 54.840 -0.484 0.000 0.822 175 L CB 0.945 42.731 42.059 -0.456 0.000 1.256 175 L HN 0.545 nan 8.230 nan 0.000 0.413 176 Y N 3.022 123.038 120.300 -0.474 0.000 2.356 176 Y HA 0.487 5.037 4.550 0.000 0.000 0.334 176 Y C -0.324 175.366 175.900 -0.350 0.000 0.958 176 Y CA -0.535 57.407 58.100 -0.263 0.000 1.196 176 Y CB 1.027 39.409 38.460 -0.129 0.000 1.137 176 Y HN 0.268 nan 8.280 nan 0.000 0.485 177 F N 0.644 120.660 119.950 0.111 0.000 2.470 177 F HA 0.703 5.230 4.527 0.000 0.000 0.329 177 F C 0.267 176.124 175.800 0.095 0.000 1.072 177 F CA -0.971 57.083 58.000 0.090 0.000 0.989 177 F CB 1.761 40.802 39.000 0.068 0.000 1.193 177 F HN 0.151 nan 8.300 nan 0.000 0.481 178 T N 3.342 118.057 114.554 0.268 0.000 2.949 178 T HA 0.492 4.843 4.350 0.000 0.000 0.300 178 T C -0.526 174.266 174.700 0.154 0.000 0.988 178 T CA -0.589 61.620 62.100 0.182 0.000 0.993 178 T CB 0.647 69.600 68.868 0.142 0.000 0.984 178 T HN 0.319 nan 8.240 nan 0.000 0.442 179 L N 2.387 123.682 121.223 0.120 0.000 2.375 179 L HA 0.702 5.042 4.340 0.000 0.000 0.271 179 L C 1.042 177.956 176.870 0.072 0.000 1.107 179 L CA -1.019 53.859 54.840 0.063 0.000 0.806 179 L CB 0.644 42.696 42.059 -0.011 0.000 1.146 179 L HN 0.654 nan 8.230 nan 0.000 0.447 180 A N 1.380 124.233 122.820 0.055 0.000 2.366 180 A HA 0.307 4.627 4.320 0.000 0.000 0.249 180 A C 1.031 178.709 177.584 0.157 0.000 1.084 180 A CA 0.250 52.331 52.037 0.072 0.000 0.794 180 A CB 0.525 19.533 19.000 0.014 0.000 1.034 180 A HN 0.898 nan 8.150 nan 0.000 0.491 181 S N 0.256 115.997 115.700 0.068 0.000 2.441 181 S HA 0.084 4.554 4.470 0.000 0.000 0.224 181 S C 0.483 174.965 174.600 -0.197 0.000 1.043 181 S CA 0.337 58.563 58.200 0.043 0.000 0.948 181 S CB -0.117 63.075 63.200 -0.014 0.000 0.810 181 S HN 0.737 nan 8.310 nan 0.000 0.504 182 Q N 0.957 120.578 119.800 -0.298 0.000 2.330 182 Q HA 0.688 5.028 4.340 0.000 0.000 0.269 182 Q C -1.834 174.002 176.000 -0.273 0.000 1.022 182 Q CA -0.663 54.820 55.803 -0.534 0.000 0.796 182 Q CB 2.610 30.802 28.738 -0.910 0.000 1.271 182 Q HN 0.161 nan 8.270 nan 0.000 0.450 183 V N 2.471 122.262 119.914 -0.204 0.000 2.419 183 V HA 0.110 4.230 4.120 0.000 0.000 0.287 183 V C -0.256 175.799 176.094 -0.064 0.000 1.017 183 V CA -0.848 61.388 62.300 -0.107 0.000 0.844 183 V CB 1.503 33.300 31.823 -0.044 0.000 1.011 183 V HN 0.730 nan 8.190 nan 0.000 0.429 184 Q N 3.409 123.169 119.800 -0.066 0.000 2.368 184 Q HA 0.265 4.605 4.340 0.000 0.000 0.331 184 Q C 1.315 177.244 176.000 -0.118 0.000 1.086 184 Q CA 1.952 57.680 55.803 -0.124 0.000 1.031 184 Q CB 0.257 28.885 28.738 -0.183 0.000 1.125 184 Q HN 1.412 nan 8.270 nan 0.000 0.389 185 G N 1.877 110.583 108.800 -0.156 0.000 2.184 185 G HA2 -0.262 3.698 3.960 0.000 0.000 0.264 185 G HA3 -0.262 3.698 3.960 0.000 0.000 0.264 185 G C 0.364 175.245 174.900 -0.033 0.000 0.975 185 G CA 0.367 45.401 45.100 -0.111 0.000 0.642 185 G HN 0.592 nan 8.290 nan 0.000 0.536 186 V N 0.112 120.028 119.914 0.003 0.000 3.001 186 V HA 0.188 4.308 4.120 0.000 0.000 0.228 186 V C 1.762 177.864 176.094 0.013 0.000 1.204 186 V CA 1.852 64.196 62.300 0.074 0.000 1.247 186 V CB 0.168 32.086 31.823 0.158 0.000 1.093 186 V HN 0.671 nan 8.190 nan 0.000 0.504 187 N N -2.364 116.295 118.700 -0.069 0.000 2.159 187 N HA 0.167 4.907 4.740 0.000 0.000 0.217 187 N C -0.558 174.859 175.510 -0.155 0.000 1.223 187 N CA -0.177 52.772 53.050 -0.169 0.000 0.896 187 N CB 0.725 38.910 38.487 -0.505 0.000 1.064 187 N HN 0.431 nan 8.380 nan 0.000 0.518 188 Y N 0.406 120.579 120.300 -0.212 0.000 2.513 188 Y HA 0.394 4.944 4.550 0.000 0.000 0.340 188 Y C -1.308 174.499 175.900 -0.155 0.000 1.055 188 Y CA -1.221 56.777 58.100 -0.170 0.000 1.020 188 Y CB 2.073 40.431 38.460 -0.170 0.000 1.301 188 Y HN 0.006 nan 8.280 nan 0.000 0.453 189 N N 1.602 120.294 118.700 -0.013 0.000 2.491 189 N HA 0.537 5.277 4.740 0.000 0.000 0.274 189 N C 0.270 175.798 175.510 0.031 0.000 1.023 189 N CA 0.747 53.766 53.050 -0.051 0.000 0.902 189 N CB 1.174 39.617 38.487 -0.074 0.000 1.267 189 N HN 0.964 nan 8.380 nan 0.000 0.503 190 G N 2.528 111.361 108.800 0.055 0.000 2.565 190 G HA2 -0.332 3.628 3.960 0.000 0.000 0.295 190 G HA3 -0.332 3.628 3.960 0.000 0.000 0.295 190 G C 0.579 175.570 174.900 0.152 0.000 1.165 190 G CA 0.614 45.800 45.100 0.143 0.000 0.977 190 G HN 1.290 nan 8.290 nan 0.000 0.546 191 S N -0.680 115.107 115.700 0.144 0.000 2.568 191 S HA 0.595 5.065 4.470 0.000 0.000 0.232 191 S C 0.441 175.177 174.600 0.226 0.000 0.975 191 S CA 0.950 59.256 58.200 0.177 0.000 0.949 191 S CB 0.538 63.804 63.200 0.110 0.000 0.829 191 S HN 1.186 nan 8.310 nan 0.000 0.479 192 S N 2.510 118.292 115.700 0.136 0.000 2.438 192 S HA 0.741 5.211 4.470 0.000 0.000 0.316 192 S C 0.368 174.772 174.600 -0.327 0.000 1.084 192 S CA -0.670 57.511 58.200 -0.031 0.000 1.107 192 S CB 1.221 64.394 63.200 -0.045 0.000 0.981 192 S HN 0.694 nan 8.310 nan 0.000 0.466 193 A N 3.457 125.853 122.820 -0.707 0.000 2.507 193 A HA 0.354 4.674 4.320 0.000 0.000 0.235 193 A C 0.038 177.270 177.584 -0.587 0.000 1.070 193 A CA -0.015 51.261 52.037 -1.268 0.000 0.768 193 A CB -0.186 18.281 19.000 -0.889 0.000 1.011 193 A HN 0.855 nan 8.150 nan 0.000 0.502 194 I N 1.969 122.239 120.570 -0.499 0.000 2.371 194 I HA 0.335 4.505 4.170 0.000 0.000 0.282 194 I C 0.902 176.903 176.117 -0.193 0.000 1.031 194 I CA -0.265 60.876 61.300 -0.264 0.000 1.180 194 I CB 0.912 38.793 38.000 -0.199 0.000 1.336 194 I HN 0.776 nan 8.210 nan 0.000 0.467 195 A N 4.506 127.235 122.820 -0.152 0.000 2.603 195 A HA 0.340 4.660 4.320 0.000 0.000 0.235 195 A C 1.447 178.986 177.584 -0.074 0.000 1.035 195 A CA 1.136 53.111 52.037 -0.102 0.000 0.755 195 A CB -0.247 18.706 19.000 -0.078 0.000 0.954 195 A HN 1.225 nan 8.150 nan 0.000 0.511 196 G N 1.199 109.969 108.800 -0.050 0.000 2.383 196 G HA2 0.124 4.084 3.960 0.000 0.000 0.229 196 G HA3 0.124 4.084 3.960 0.000 0.000 0.229 196 G C 0.965 175.860 174.900 -0.008 0.000 1.089 196 G CA 0.721 45.805 45.100 -0.026 0.000 0.640 196 G HN 2.545 nan 8.290 nan 0.000 0.510 197 A N 0.806 123.612 122.820 -0.024 0.000 2.610 197 A HA 0.437 4.757 4.320 0.000 0.000 0.250 197 A C 1.065 178.700 177.584 0.085 0.000 0.978 197 A CA 1.736 53.782 52.037 0.016 0.000 0.827 197 A CB -0.214 18.763 19.000 -0.039 0.000 0.867 197 A HN 2.304 nan 8.150 nan 0.000 0.495 198 A N 3.666 126.560 122.820 0.124 0.000 2.327 198 A HA 0.564 4.884 4.320 0.000 0.000 0.283 198 A C 0.641 178.348 177.584 0.206 0.000 1.127 198 A CA -0.480 51.636 52.037 0.131 0.000 0.810 198 A CB 0.338 19.393 19.000 0.092 0.000 1.066 198 A HN 1.132 nan 8.150 nan 0.000 0.492 199 Q N 2.610 122.490 119.800 0.133 0.000 2.364 199 Q HA 0.264 4.604 4.340 0.000 0.000 0.267 199 Q C -2.496 173.430 176.000 -0.124 0.000 0.999 199 Q CA -1.205 54.614 55.803 0.026 0.000 0.886 199 Q CB 0.044 28.780 28.738 -0.003 0.000 1.243 199 Q HN 0.503 nan 8.270 nan 0.000 0.415 200 P HA 0.133 nan 4.420 nan 0.000 0.274 200 P C -0.745 176.460 177.300 -0.159 0.000 1.231 200 P CA -0.280 62.622 63.100 -0.330 0.000 0.790 200 P CB 0.816 32.111 31.700 -0.675 0.000 0.951 201 T N 2.394 116.935 114.554 -0.022 0.000 2.797 201 T HA 0.553 4.903 4.350 0.000 0.000 0.279 201 T C -0.111 174.684 174.700 0.157 0.000 0.991 201 T CA -0.373 61.750 62.100 0.038 0.000 0.979 201 T CB 0.349 69.239 68.868 0.037 0.000 0.943 201 T HN 0.428 nan 8.240 nan 0.000 0.444 202 M N 2.996 122.656 119.600 0.101 0.000 2.602 202 M HA 0.781 5.261 4.480 0.000 0.000 0.312 202 M C -0.913 175.337 176.300 -0.084 0.000 1.181 202 M CA -0.348 54.979 55.300 0.046 0.000 0.910 202 M CB 1.993 34.637 32.600 0.074 0.000 1.723 202 M HN 0.582 nan 8.290 nan 0.000 0.459 203 S N 1.727 117.324 115.700 -0.171 0.000 2.596 203 S HA 0.841 5.311 4.470 0.000 0.000 0.270 203 S C -2.051 172.438 174.600 -0.184 0.000 1.155 203 S CA -0.601 57.525 58.200 -0.123 0.000 0.827 203 S CB 2.150 65.417 63.200 0.112 0.000 1.130 203 S HN 0.638 nan 8.310 nan 0.000 0.467 204 V N 2.699 122.452 119.914 -0.269 0.000 2.612 204 V HA 0.553 4.673 4.120 0.000 0.000 0.301 204 V C -1.719 174.206 176.094 -0.282 0.000 1.059 204 V CA -0.467 61.725 62.300 -0.179 0.000 0.886 204 V CB 1.563 33.275 31.823 -0.186 0.000 1.007 204 V HN 0.879 nan 8.190 nan 0.000 0.426 205 W N 3.721 125.027 121.300 0.009 0.000 2.587 205 W HA 0.782 5.442 4.660 0.000 0.000 0.324 205 W C -0.595 175.962 176.519 0.063 0.000 1.040 205 W CA -0.792 56.587 57.345 0.055 0.000 1.222 205 W CB 1.898 31.394 29.460 0.060 0.000 1.381 205 W HN 0.305 nan 8.180 nan 0.000 0.483 206 V N 2.920 122.986 119.914 0.253 0.000 2.555 206 V HA 0.306 4.427 4.120 0.000 0.000 0.302 206 V C -0.690 175.447 176.094 0.073 0.000 1.038 206 V CA -0.956 61.392 62.300 0.080 0.000 0.887 206 V CB 1.719 33.468 31.823 -0.124 0.000 0.991 206 V HN 0.328 nan 8.190 nan 0.000 0.434 207 D N 3.269 123.661 120.400 -0.013 0.000 2.280 207 D HA 0.457 5.098 4.640 0.000 0.000 0.243 207 D C -0.832 175.400 176.300 -0.113 0.000 1.129 207 D CA 0.228 54.260 54.000 0.054 0.000 0.848 207 D CB 0.644 41.485 40.800 0.067 0.000 1.107 207 D HN 0.401 nan 8.370 nan 0.000 0.471 208 Y N 1.389 121.705 120.300 0.027 0.000 2.387 208 Y HA 0.492 5.042 4.550 0.000 0.000 0.330 208 Y C 0.095 175.949 175.900 -0.078 0.000 1.133 208 Y CA -1.049 56.975 58.100 -0.126 0.000 1.152 208 Y CB 0.942 39.223 38.460 -0.297 0.000 1.215 208 Y HN 0.195 nan 8.280 nan 0.000 0.466 209 I N 3.057 123.596 120.570 -0.052 0.000 2.378 209 I HA 0.289 4.459 4.170 0.000 0.000 0.291 209 I C -1.188 174.885 176.117 -0.074 0.000 0.992 209 I CA -0.913 60.414 61.300 0.045 0.000 1.154 209 I CB 0.474 38.427 38.000 -0.080 0.000 1.315 209 I HN 0.312 nan 8.210 nan 0.000 0.448 210 F N 6.715 126.751 119.950 0.144 0.000 2.361 210 F HA 0.481 5.008 4.527 0.000 0.000 0.364 210 F C 0.064 175.933 175.800 0.115 0.000 1.117 210 F CA -0.506 57.551 58.000 0.095 0.000 1.071 210 F CB 0.602 39.648 39.000 0.077 0.000 1.188 210 F HN 0.117 nan 8.300 nan 0.000 0.464 211 L N 2.037 123.367 121.223 0.178 0.000 2.421 211 L HA 0.364 4.704 4.340 0.000 0.000 0.263 211 L C 0.220 177.183 176.870 0.156 0.000 1.122 211 L CA -0.755 54.178 54.840 0.156 0.000 0.804 211 L CB 0.791 42.875 42.059 0.042 0.000 1.150 211 L HN 0.445 nan 8.230 nan 0.000 0.457 212 D N -0.273 120.216 120.400 0.149 0.000 2.377 212 D HA 0.078 4.718 4.640 0.000 0.000 0.245 212 D C 1.034 177.395 176.300 0.101 0.000 1.196 212 D CA -0.069 53.999 54.000 0.114 0.000 0.962 212 D CB 1.269 42.129 40.800 0.100 0.000 1.127 212 D HN 0.520 nan 8.370 nan 0.000 0.471 213 T N 0.328 114.930 114.554 0.081 0.000 2.607 213 T HA -0.269 4.081 4.350 0.000 0.000 0.267 213 T C 1.552 176.302 174.700 0.083 0.000 1.049 213 T CA 1.939 64.083 62.100 0.074 0.000 1.162 213 T CB -0.436 68.465 68.868 0.055 0.000 0.863 213 T HN 0.440 nan 8.240 nan 0.000 0.424 214 Q N 1.264 121.111 119.800 0.078 0.000 1.914 214 Q HA -0.235 4.105 4.340 0.000 0.000 0.222 214 Q C 2.173 178.240 176.000 0.112 0.000 1.031 214 Q CA 2.577 58.429 55.803 0.081 0.000 0.886 214 Q CB -0.560 28.223 28.738 0.074 0.000 0.982 214 Q HN 0.657 nan 8.270 nan 0.000 0.417 215 E N -0.722 119.562 120.200 0.140 0.000 2.209 215 E HA -0.271 4.079 4.350 0.000 0.000 0.196 215 E C 2.079 178.845 176.600 0.277 0.000 0.993 215 E CA 1.139 57.665 56.400 0.210 0.000 0.819 215 E CB -0.142 29.694 29.700 0.227 0.000 0.745 215 E HN 0.326 nan 8.360 nan 0.000 0.477 216 R N -0.415 120.197 120.500 0.188 0.000 2.090 216 R HA -0.073 4.267 4.340 0.000 0.000 0.228 216 R C 2.082 178.491 176.300 0.181 0.000 1.110 216 R CA 1.763 57.964 56.100 0.168 0.000 0.973 216 R CB -0.123 30.237 30.300 0.099 0.000 0.869 216 R HN 0.102 nan 8.270 nan 0.000 0.440 217 T N 0.669 115.307 114.554 0.140 0.000 2.777 217 T HA -0.109 4.241 4.350 0.000 0.000 0.266 217 T C 1.719 176.496 174.700 0.127 0.000 1.040 217 T CA 0.984 63.150 62.100 0.111 0.000 1.141 217 T CB -0.205 68.710 68.868 0.078 0.000 0.868 217 T HN 0.229 nan 8.240 nan 0.000 0.444 218 R N 0.040 120.625 120.500 0.142 0.000 2.091 218 R HA -0.068 4.272 4.340 0.000 0.000 0.238 218 R C 2.110 178.498 176.300 0.146 0.000 1.136 218 R CA 1.453 57.618 56.100 0.108 0.000 0.959 218 R CB -0.599 29.756 30.300 0.091 0.000 0.856 218 R HN 0.384 nan 8.270 nan 0.000 0.437 219 F N 0.320 120.355 119.950 0.143 0.000 2.234 219 F HA -0.050 4.477 4.527 0.000 0.000 0.299 219 F C 2.410 178.374 175.800 0.272 0.000 1.087 219 F CA 1.321 59.442 58.000 0.201 0.000 1.340 219 F CB -0.164 38.856 39.000 0.034 0.000 1.031 219 F HN 0.146 nan 8.300 nan 0.000 0.500 220 A N -1.040 121.964 122.820 0.306 0.000 2.119 220 A HA -0.053 4.267 4.320 0.000 0.000 0.216 220 A C 1.921 179.570 177.584 0.108 0.000 1.152 220 A CA 0.901 53.046 52.037 0.180 0.000 0.708 220 A CB -0.138 18.927 19.000 0.108 0.000 0.805 220 A HN 0.293 nan 8.150 nan 0.000 0.460 221 Q N -0.241 119.608 119.800 0.083 0.000 2.525 221 Q HA 0.305 4.645 4.340 0.000 0.000 0.203 221 Q C 0.712 176.670 176.000 -0.070 0.000 0.947 221 Q CA 0.119 55.929 55.803 0.011 0.000 0.881 221 Q CB -0.814 27.931 28.738 0.012 0.000 1.049 221 Q HN 0.546 nan 8.270 nan 0.000 0.600 222 L N 3.409 124.564 121.223 -0.114 0.000 2.499 222 L HA 0.068 4.408 4.340 0.000 0.000 0.281 222 L C -2.016 174.503 176.870 -0.584 0.000 1.234 222 L CA -1.289 53.396 54.840 -0.258 0.000 0.839 222 L CB -0.565 41.364 42.059 -0.217 0.000 1.104 222 L HN -0.020 nan 8.230 nan 0.000 0.500 223 P HA 0.280 nan 4.420 nan 0.000 0.277 223 P C -1.073 175.785 177.300 -0.738 0.000 1.271 223 P CA -0.247 62.568 63.100 -0.476 0.000 0.795 223 P CB 0.705 32.278 31.700 -0.212 0.000 1.101 224 H N -0.545 118.514 119.070 -0.018 0.000 2.961 224 H HA 0.433 4.989 4.556 0.000 0.000 0.371 224 H C -0.736 174.585 175.328 -0.012 0.000 1.190 224 H CA -0.425 55.593 56.048 -0.050 0.000 1.138 224 H CB 1.945 31.755 29.762 0.079 0.000 1.816 224 H HN 0.434 nan 8.280 nan 0.000 0.551 225 E N 1.842 122.037 120.200 -0.008 0.000 2.265 225 E HA 0.245 4.595 4.350 0.000 0.000 0.262 225 E C -1.289 175.229 176.600 -0.136 0.000 0.889 225 E CA -0.498 55.899 56.400 -0.004 0.000 0.789 225 E CB 2.056 31.734 29.700 -0.036 0.000 1.221 225 E HN 0.360 nan 8.360 nan 0.000 0.414 226 Y N 1.759 122.059 120.300 -0.000 0.000 2.335 226 Y HA 0.195 4.745 4.550 0.000 0.000 0.338 226 Y C 0.093 175.964 175.900 -0.049 0.000 0.977 226 Y CA -0.923 57.167 58.100 -0.016 0.000 1.114 226 Y CB 1.212 39.655 38.460 -0.030 0.000 1.182 226 Y HN 0.378 nan 8.280 nan 0.000 0.463 227 L N 7.279 128.551 121.223 0.081 0.000 2.375 227 L HA 0.265 4.605 4.340 0.000 0.000 0.276 227 L C -0.499 176.437 176.870 0.110 0.000 1.162 227 L CA -0.172 54.700 54.840 0.054 0.000 0.991 227 L CB -1.041 41.005 42.059 -0.021 0.000 1.315 227 L HN 0.587 nan 8.230 nan 0.000 0.431 228 I N 1.721 122.307 120.570 0.027 0.000 2.783 228 I HA 0.525 4.695 4.170 0.000 0.000 0.312 228 I C -0.239 175.912 176.117 0.056 0.000 0.988 228 I CA -0.556 60.709 61.300 -0.058 0.000 1.182 228 I CB 1.451 39.026 38.000 -0.709 0.000 1.368 228 I HN 0.456 nan 8.210 nan 0.000 0.511 229 E N 2.306 122.548 120.200 0.069 0.000 2.222 229 E HA 0.595 4.945 4.350 0.000 0.000 0.267 229 E C -0.995 175.632 176.600 0.045 0.000 0.963 229 E CA -0.676 55.706 56.400 -0.030 0.000 0.837 229 E CB 1.902 31.524 29.700 -0.130 0.000 1.183 229 E HN 0.580 nan 8.360 nan 0.000 0.403 230 Q N 0.570 120.353 119.800 -0.029 0.000 2.605 230 Q HA 0.504 4.844 4.340 0.000 0.000 0.296 230 Q C -1.463 174.514 176.000 -0.038 0.000 1.056 230 Q CA -1.000 54.835 55.803 0.053 0.000 0.778 230 Q CB 2.142 30.890 28.738 0.018 0.000 1.497 230 Q HN 0.239 nan 8.270 nan 0.000 0.443 231 L N 1.117 122.353 121.223 0.020 0.000 2.346 231 L HA 0.505 4.845 4.340 0.000 0.000 0.274 231 L C -1.475 175.394 176.870 -0.002 0.000 1.007 231 L CA -0.294 54.451 54.840 -0.158 0.000 0.818 231 L CB 1.833 43.682 42.059 -0.350 0.000 1.284 231 L HN 0.765 nan 8.230 nan 0.000 0.424 232 Q N 4.442 124.215 119.800 -0.044 0.000 2.310 232 Q HA 0.405 4.745 4.340 0.000 0.000 0.270 232 Q C -1.674 174.511 176.000 0.308 0.000 1.025 232 Q CA -0.468 55.420 55.803 0.143 0.000 0.772 232 Q CB 2.892 31.683 28.738 0.088 0.000 1.253 232 Q HN 0.498 nan 8.270 nan 0.000 0.450 233 F N 1.049 121.119 119.950 0.200 0.000 2.561 233 F HA 0.687 5.214 4.527 0.000 0.000 0.321 233 F C -1.033 174.760 175.800 -0.012 0.000 1.065 233 F CA -0.528 57.504 58.000 0.053 0.000 0.934 233 F CB 2.323 41.307 39.000 -0.027 0.000 1.215 233 F HN 0.310 nan 8.300 nan 0.000 0.471 234 T N 3.575 117.430 114.554 -1.165 0.000 3.335 234 T HA 0.464 4.815 4.350 0.000 0.000 0.321 234 T C -0.476 173.545 174.700 -1.131 0.000 0.960 234 T CA -0.578 60.865 62.100 -1.096 0.000 1.034 234 T CB 0.997 69.516 68.868 -0.580 0.000 1.040 234 T HN 0.973 nan 8.240 nan 0.000 0.454 235 G N 2.086 110.201 108.800 -1.142 0.000 2.339 235 G HA2 0.555 4.515 3.960 0.000 0.000 0.287 235 G HA3 0.555 4.515 3.960 0.000 0.000 0.287 235 G C -0.363 174.416 174.900 -0.202 0.000 1.163 235 G CA -0.223 44.641 45.100 -0.394 0.000 0.872 235 G HN 0.632 nan 8.290 nan 0.000 0.464 236 S N 0.793 116.439 115.700 -0.090 0.000 2.634 236 S HA 0.435 4.905 4.470 0.000 0.000 0.296 236 S C -0.555 174.061 174.600 0.026 0.000 1.104 236 S CA -0.790 57.380 58.200 -0.051 0.000 0.920 236 S CB 2.018 65.180 63.200 -0.064 0.000 1.111 236 S HN 0.665 nan 8.310 nan 0.000 0.493 237 E N 1.728 121.946 120.200 0.029 0.000 2.115 237 E HA 0.297 4.647 4.350 0.000 0.000 0.282 237 E C -0.644 176.004 176.600 0.080 0.000 0.987 237 E CA -0.411 56.022 56.400 0.055 0.000 0.797 237 E CB 0.901 30.617 29.700 0.028 0.000 1.086 237 E HN 0.415 nan 8.360 nan 0.000 0.397 238 T N 1.823 116.450 114.554 0.121 0.000 2.940 238 T HA 0.152 4.502 4.350 0.000 0.000 0.309 238 T C 0.324 175.001 174.700 -0.038 0.000 1.056 238 T CA -0.435 61.733 62.100 0.114 0.000 1.137 238 T CB 0.761 69.697 68.868 0.114 0.000 0.976 238 T HN 0.514 nan 8.240 nan 0.000 0.547 239 A N 3.288 126.041 122.820 -0.112 0.000 2.409 239 A HA 0.419 4.739 4.320 0.000 0.000 0.262 239 A C 0.889 178.300 177.584 -0.288 0.000 1.113 239 A CA -0.597 51.357 52.037 -0.139 0.000 0.790 239 A CB -0.160 18.816 19.000 -0.040 0.000 1.046 239 A HN 0.794 nan 8.150 nan 0.000 0.496 240 T N 6.042 120.495 114.554 -0.167 0.000 2.792 240 T HA 0.284 4.634 4.350 0.000 0.000 0.286 240 T C -1.839 172.747 174.700 -0.189 0.000 0.970 240 T CA 0.101 62.102 62.100 -0.165 0.000 1.187 240 T CB -0.211 68.606 68.868 -0.086 0.000 0.915 240 T HN 0.618 nan 8.240 nan 0.000 0.529 241 P HA 0.368 nan 4.420 nan 0.000 0.282 241 P C -0.836 176.417 177.300 -0.079 0.000 1.249 241 P CA -0.629 62.368 63.100 -0.171 0.000 0.806 241 P CB 1.150 32.719 31.700 -0.218 0.000 0.984 242 S N 0.215 115.892 115.700 -0.038 0.000 2.638 242 S HA 0.631 5.101 4.470 0.000 0.000 0.302 242 S C 0.835 175.432 174.600 -0.005 0.000 1.096 242 S CA -0.454 57.734 58.200 -0.020 0.000 0.953 242 S CB 1.626 64.817 63.200 -0.014 0.000 1.107 242 S HN 0.447 nan 8.310 nan 0.000 0.503 243 A N 0.675 123.492 122.820 -0.004 0.000 2.235 243 A HA 0.335 4.655 4.320 0.000 0.000 0.208 243 A C 0.721 178.308 177.584 0.005 0.000 1.172 243 A CA 0.383 52.422 52.037 0.002 0.000 0.786 243 A CB -0.610 18.390 19.000 0.001 0.000 0.804 243 A HN 0.756 nan 8.150 nan 0.000 0.479 244 T N 0.562 115.119 114.554 0.004 0.000 2.815 244 T HA 0.520 4.870 4.350 0.000 0.000 0.289 244 T C -0.313 174.392 174.700 0.009 0.000 1.000 244 T CA 0.524 62.628 62.100 0.005 0.000 0.958 244 T CB 0.968 69.838 68.868 0.003 0.000 0.944 244 T HN 0.441 nan 8.240 nan 0.000 0.442 245 T N 2.830 117.391 114.554 0.012 0.000 0.541 245 T HA -0.192 4.158 4.350 0.000 0.000 0.774 245 T C -0.866 173.849 174.700 0.026 0.000 0.992 245 T CA -0.096 62.014 62.100 0.017 0.000 4.077 245 T CB -0.137 68.739 68.868 0.014 0.000 2.303 245 T HN 0.724 nan 8.240 nan 0.000 0.398 246 Q N 1.610 121.430 119.800 0.034 0.000 2.431 246 Q HA 0.584 4.924 4.340 0.000 0.000 0.249 246 Q C 0.414 176.459 176.000 0.074 0.000 1.025 246 Q CA -0.165 55.670 55.803 0.054 0.000 0.835 246 Q CB 1.402 30.166 28.738 0.044 0.000 1.207 246 Q HN 0.883 nan 8.270 nan 0.000 0.490 247 A N 2.317 125.200 122.820 0.105 0.000 2.507 247 A HA 0.337 4.657 4.320 0.000 0.000 0.235 247 A C 0.329 178.044 177.584 0.217 0.000 1.070 247 A CA 0.172 52.291 52.037 0.137 0.000 0.768 247 A CB 0.341 19.402 19.000 0.103 0.000 1.011 247 A HN 0.742 nan 8.150 nan 0.000 0.502 248 S N 0.060 115.859 115.700 0.165 0.000 2.740 248 S HA 0.826 5.296 4.470 0.000 0.000 0.300 248 S C -0.778 173.908 174.600 0.143 0.000 1.147 248 S CA -0.385 57.877 58.200 0.103 0.000 0.871 248 S CB 1.814 65.029 63.200 0.025 0.000 1.173 248 S HN 1.307 nan 8.310 nan 0.000 0.510 249 Q N 0.021 119.861 119.800 0.066 0.000 2.805 249 Q HA 0.294 4.634 4.340 0.000 0.000 0.257 249 Q C -2.427 173.573 176.000 -0.000 0.000 0.977 249 Q CA -0.598 55.250 55.803 0.075 0.000 0.901 249 Q CB 1.170 30.032 28.738 0.207 0.000 1.778 249 Q HN 0.815 nan 8.270 nan 0.000 0.441 250 N N 2.771 121.462 118.700 -0.014 0.000 2.314 250 N HA 0.536 5.276 4.740 0.000 0.000 0.294 250 N C -1.337 174.138 175.510 -0.058 0.000 1.029 250 N CA -0.341 52.677 53.050 -0.054 0.000 0.845 250 N CB 1.471 39.923 38.487 -0.058 0.000 1.321 250 N HN 0.440 nan 8.380 nan 0.000 0.481 251 I N 1.476 121.992 120.570 -0.090 0.000 2.404 251 I HA 0.274 4.444 4.170 0.000 0.000 0.293 251 I C 0.565 176.612 176.117 -0.117 0.000 0.992 251 I CA -0.686 60.552 61.300 -0.103 0.000 1.149 251 I CB 1.254 39.177 38.000 -0.127 0.000 1.315 251 I HN 0.216 nan 8.210 nan 0.000 0.446 252 R N 6.448 126.878 120.500 -0.116 0.000 2.308 252 R HA 0.385 4.725 4.340 0.000 0.000 0.325 252 R C -1.035 175.168 176.300 -0.162 0.000 1.161 252 R CA -0.191 55.841 56.100 -0.113 0.000 1.022 252 R CB -0.438 29.802 30.300 -0.100 0.000 1.091 252 R HN 0.603 nan 8.270 nan 0.000 0.497 253 L N 3.896 125.033 121.223 -0.143 0.000 2.615 253 L HA 0.029 4.369 4.340 0.000 0.000 0.271 253 L C 0.468 177.157 176.870 -0.301 0.000 1.183 253 L CA 0.228 54.921 54.840 -0.246 0.000 0.933 253 L CB 0.074 42.151 42.059 0.031 0.000 1.199 253 L HN 0.623 nan 8.230 nan 0.000 0.487 254 N N 4.268 122.616 118.700 -0.585 0.000 3.194 254 N HA 0.352 5.092 4.740 0.000 0.000 0.271 254 N C -1.010 174.197 175.510 -0.506 0.000 1.308 254 N CA -0.116 52.687 53.050 -0.412 0.000 1.042 254 N CB 0.101 38.392 38.487 -0.327 0.000 1.310 254 N HN 0.263 nan 8.380 nan 0.000 0.502 255 F N -0.120 119.814 119.950 -0.027 0.000 2.613 255 F HA 0.572 5.099 4.527 0.000 0.000 0.342 255 F C 0.581 176.383 175.800 0.003 0.000 1.066 255 F CA -1.113 56.826 58.000 -0.102 0.000 1.002 255 F CB 1.580 40.337 39.000 -0.406 0.000 1.319 255 F HN 0.089 nan 8.300 nan 0.000 0.495 256 N N -1.012 117.799 118.700 0.186 0.000 2.732 256 N HA 0.395 5.135 4.740 0.000 0.000 0.259 256 N C -1.524 173.983 175.510 -0.004 0.000 1.402 256 N CA -0.695 52.353 53.050 -0.004 0.000 0.829 256 N CB 1.716 40.026 38.487 -0.296 0.000 1.495 256 N HN 0.637 nan 8.380 nan 0.000 0.511 257 H N -2.379 116.753 119.070 0.104 0.000 4.650 257 H HA -0.089 4.467 4.556 0.000 0.000 0.249 257 H C -2.793 172.582 175.328 0.078 0.000 0.618 257 H CA -0.063 56.013 56.048 0.048 0.000 0.945 257 H CB -1.722 28.063 29.762 0.038 0.000 1.047 257 H HN 0.386 nan 8.280 nan 0.000 0.313 258 P HA 0.085 nan 4.420 nan 0.000 0.264 258 P C -0.338 177.061 177.300 0.166 0.000 1.236 258 P CA 0.582 63.777 63.100 0.157 0.000 0.811 258 P CB 0.276 32.071 31.700 0.159 0.000 0.840 259 T N 3.837 118.478 114.554 0.145 0.000 2.799 259 T HA 0.191 4.541 4.350 0.000 0.000 0.286 259 T C 1.317 176.112 174.700 0.157 0.000 0.973 259 T CA -0.567 61.565 62.100 0.053 0.000 1.035 259 T CB 1.464 70.303 68.868 -0.050 0.000 0.932 259 T HN 0.251 nan 8.240 nan 0.000 0.469 260 K N 1.604 122.032 120.400 0.046 0.000 2.062 260 K HA 0.065 4.385 4.320 0.000 0.000 0.205 260 K C 0.088 176.966 176.600 0.464 0.000 1.051 260 K CA 1.141 57.550 56.287 0.203 0.000 0.941 260 K CB 0.092 32.596 32.500 0.007 0.000 0.719 260 K HN 0.769 nan 8.250 nan 0.000 0.440 261 Y N -2.318 118.190 120.300 0.347 0.000 2.779 261 Y HA 0.510 5.060 4.550 0.000 0.000 0.340 261 Y C -1.766 174.292 175.900 0.263 0.000 1.252 261 Y CA -1.736 56.538 58.100 0.290 0.000 1.072 261 Y CB 0.890 39.444 38.460 0.157 0.000 1.343 261 Y HN -0.295 nan 8.280 nan 0.000 0.450 262 L N 2.017 123.589 121.223 0.583 0.000 2.386 262 L HA 0.979 5.319 4.340 0.000 0.000 0.271 262 L C -0.602 176.693 176.870 0.708 0.000 0.993 262 L CA -1.219 53.932 54.840 0.519 0.000 0.819 262 L CB 2.075 44.447 42.059 0.522 0.000 1.294 262 L HN 0.983 nan 8.230 nan 0.000 0.414 263 A N 2.454 125.687 122.820 0.689 0.000 2.435 263 A HA 0.906 5.226 4.320 0.000 0.000 0.304 263 A C -1.822 176.151 177.584 0.648 0.000 1.064 263 A CA -0.406 51.960 52.037 0.548 0.000 0.727 263 A CB 1.520 20.867 19.000 0.578 0.000 1.284 263 A HN 0.816 nan 8.150 nan 0.000 0.415 264 W N 1.491 122.929 121.300 0.230 0.000 3.005 264 W HA 0.717 5.377 4.660 0.000 0.000 0.343 264 W C -1.230 175.276 176.519 -0.023 0.000 1.243 264 W CA -0.321 57.082 57.345 0.096 0.000 1.186 264 W CB 0.854 30.302 29.460 -0.020 0.000 1.453 264 W HN 1.005 nan 8.180 nan 0.000 0.575 265 N N -0.116 118.575 118.700 -0.016 0.000 2.961 265 N HA 0.532 5.272 4.740 0.000 0.000 0.245 265 N C -2.220 173.154 175.510 -0.227 0.000 1.404 265 N CA -0.855 52.059 53.050 -0.227 0.000 0.880 265 N CB 2.098 40.237 38.487 -0.579 0.000 1.461 265 N HN 0.400 nan 8.380 nan 0.000 0.510 266 F N 0.993 121.094 119.950 0.253 0.000 2.449 266 F HA 0.440 4.967 4.527 0.000 0.000 0.342 266 F C 0.145 176.109 175.800 0.272 0.000 1.127 266 F CA -0.730 57.433 58.000 0.270 0.000 0.975 266 F CB 1.463 40.640 39.000 0.294 0.000 1.146 266 F HN 0.497 nan 8.300 nan 0.000 0.444 267 N N 1.999 120.939 118.700 0.400 0.000 2.284 267 N HA 0.202 4.942 4.740 0.000 0.000 0.289 267 N C -1.692 173.951 175.510 0.222 0.000 1.179 267 N CA -0.803 52.451 53.050 0.341 0.000 0.774 267 N CB 1.927 40.640 38.487 0.377 0.000 1.548 267 N HN 0.722 nan 8.380 nan 0.000 0.473 268 N N 1.339 120.133 118.700 0.156 0.000 2.401 268 N HA 0.165 4.905 4.740 0.000 0.000 0.255 268 N C -1.699 173.877 175.510 0.110 0.000 1.110 268 N CA -1.664 51.453 53.050 0.111 0.000 0.949 268 N CB 0.972 39.502 38.487 0.072 0.000 1.110 268 N HN 0.317 nan 8.380 nan 0.000 0.490 269 P HA -0.113 nan 4.420 nan 0.000 0.221 269 P C 0.762 178.129 177.300 0.111 0.000 1.145 269 P CA 1.121 64.293 63.100 0.119 0.000 0.795 269 P CB 0.281 32.046 31.700 0.108 0.000 0.775 270 T N -1.412 113.199 114.554 0.095 0.000 2.777 270 T HA -0.036 4.314 4.350 0.000 0.000 0.266 270 T C 0.797 175.574 174.700 0.128 0.000 1.040 270 T CA 1.130 63.286 62.100 0.094 0.000 1.141 270 T CB -0.465 68.450 68.868 0.078 0.000 0.868 270 T HN 0.124 nan 8.240 nan 0.000 0.444 271 N N 0.707 119.483 118.700 0.126 0.000 2.446 271 N HA 0.248 4.988 4.740 0.000 0.000 0.265 271 N C 0.050 175.663 175.510 0.172 0.000 0.975 271 N CA -0.520 52.631 53.050 0.168 0.000 0.928 271 N CB 1.410 39.951 38.487 0.090 0.000 1.160 271 N HN 0.025 nan 8.380 nan 0.000 0.495 272 Y N 3.172 123.541 120.300 0.116 0.000 1.949 272 Y HA -0.335 4.215 4.550 0.000 0.000 0.232 272 Y C 1.845 177.773 175.900 0.047 0.000 1.205 272 Y CA 2.656 60.828 58.100 0.120 0.000 1.037 272 Y CB -0.584 37.998 38.460 0.203 0.000 0.849 272 Y HN 0.623 nan 8.280 nan 0.000 0.517 273 G N -0.260 108.423 108.800 -0.195 0.000 3.523 273 G HA2 0.047 4.007 3.960 0.000 0.000 0.270 273 G HA3 0.047 4.007 3.960 0.000 0.000 0.270 273 G C 0.046 174.555 174.900 -0.652 0.000 1.134 273 G CA -0.189 44.549 45.100 -0.604 0.000 0.825 273 G HN 0.434 nan 8.290 nan 0.000 0.534 274 Q N 0.690 120.302 119.800 -0.313 0.000 2.388 274 Q HA 0.084 4.424 4.340 0.000 0.000 0.246 274 Q C -0.059 175.935 176.000 -0.009 0.000 1.246 274 Q CA -0.031 55.670 55.803 -0.170 0.000 0.895 274 Q CB -0.011 28.687 28.738 -0.067 0.000 1.510 274 Q HN 0.711 nan 8.270 nan 0.000 0.503 275 Y N 1.008 121.306 120.300 -0.003 0.000 2.500 275 Y HA 0.065 4.615 4.550 0.000 0.000 0.270 275 Y C 1.203 177.144 175.900 0.069 0.000 1.134 275 Y CA -0.296 57.829 58.100 0.042 0.000 1.293 275 Y CB 1.231 39.682 38.460 -0.015 0.000 1.063 275 Y HN 0.354 nan 8.280 nan 0.000 0.534 276 T N 0.023 114.674 114.554 0.162 0.000 2.924 276 T HA 0.689 5.039 4.350 0.000 0.000 0.291 276 T C -0.703 174.033 174.700 0.061 0.000 1.045 276 T CA -0.771 61.393 62.100 0.107 0.000 1.015 276 T CB 1.165 70.064 68.868 0.052 0.000 1.103 276 T HN 0.115 nan 8.240 nan 0.000 0.496 277 A N 3.632 126.485 122.820 0.055 0.000 2.488 277 A HA 0.484 4.804 4.320 0.000 0.000 0.249 277 A C 0.362 177.946 177.584 -0.001 0.000 1.083 277 A CA -0.213 51.841 52.037 0.028 0.000 0.768 277 A CB -0.427 18.590 19.000 0.029 0.000 1.017 277 A HN 0.860 nan 8.150 nan 0.000 0.496 278 L N 1.671 122.883 121.223 -0.018 0.000 2.453 278 L HA 0.386 4.726 4.340 0.000 0.000 0.272 278 L C 0.715 177.569 176.870 -0.028 0.000 1.182 278 L CA 0.240 55.056 54.840 -0.041 0.000 0.858 278 L CB 0.582 42.605 42.059 -0.059 0.000 1.120 278 L HN 0.888 nan 8.230 nan 0.000 0.474 279 A N 2.804 125.605 122.820 -0.031 0.000 2.593 279 A HA 0.412 4.732 4.320 0.000 0.000 0.290 279 A C -0.699 176.872 177.584 -0.021 0.000 1.126 279 A CA -0.728 51.298 52.037 -0.018 0.000 0.695 279 A CB 1.273 20.269 19.000 -0.007 0.000 1.290 279 A HN 0.638 nan 8.150 nan 0.000 0.414 280 N N 0.512 119.205 118.700 -0.013 0.000 3.331 280 N HA 0.418 5.158 4.740 0.000 0.000 0.303 280 N C -1.005 174.502 175.510 -0.005 0.000 1.326 280 N CA 0.266 53.309 53.050 -0.011 0.000 1.207 280 N CB -0.607 37.875 38.487 -0.008 0.000 1.477 280 N HN 0.504 nan 8.380 nan 0.000 0.541 281 I N 0.654 121.221 120.570 -0.006 0.000 2.730 281 I HA 0.403 4.573 4.170 0.000 0.000 0.298 281 I C -2.192 173.925 176.117 -0.001 0.000 1.089 281 I CA -2.793 58.507 61.300 0.000 0.000 1.041 281 I CB 2.542 40.545 38.000 0.005 0.000 1.235 281 I HN 0.126 nan 8.210 nan 0.000 0.423 282 P HA 0.009 nan 4.420 nan 0.000 0.258 282 P C 0.568 177.873 177.300 0.007 0.000 1.172 282 P CA 0.987 64.092 63.100 0.008 0.000 0.762 282 P CB 0.218 31.927 31.700 0.014 0.000 0.764 283 G N 3.028 111.829 108.800 0.002 0.000 2.162 283 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 283 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 283 G C 0.770 175.653 174.900 -0.029 0.000 0.976 283 G CA 0.218 45.316 45.100 -0.003 0.000 0.655 283 G HN 0.729 nan 8.290 nan 0.000 0.533 284 A N -1.233 121.566 122.820 -0.034 0.000 2.431 284 A HA 0.651 4.971 4.320 0.000 0.000 0.239 284 A C 1.147 178.686 177.584 -0.075 0.000 1.230 284 A CA 1.622 53.628 52.037 -0.052 0.000 0.928 284 A CB -0.073 18.909 19.000 -0.030 0.000 1.006 284 A HN 2.228 nan 8.150 nan 0.000 0.520 285 C N -2.777 116.478 119.300 -0.075 0.000 3.289 285 C HA 0.640 5.100 4.460 0.000 0.000 0.354 285 C C 0.133 175.076 174.990 -0.079 0.000 1.201 285 C CA -0.383 58.578 59.018 -0.095 0.000 1.199 285 C CB 0.503 28.202 27.740 -0.068 0.000 1.511 285 C HN 0.606 nan 8.230 nan 0.000 0.506 286 S N 1.062 116.704 115.700 -0.097 0.000 2.737 286 S HA 0.392 4.862 4.470 0.000 0.000 0.315 286 S C 1.472 176.060 174.600 -0.020 0.000 1.236 286 S CA 1.906 60.076 58.200 -0.049 0.000 1.093 286 S CB -0.901 62.277 63.200 -0.036 0.000 0.832 286 S HN 3.029 nan 8.310 nan 0.000 0.507 287 G N 3.352 112.149 108.800 -0.005 0.000 2.221 287 G HA2 -0.104 3.856 3.960 0.000 0.000 0.265 287 G HA3 -0.104 3.856 3.960 0.000 0.000 0.265 287 G C 0.358 175.256 174.900 -0.004 0.000 1.041 287 G CA 0.142 45.242 45.100 0.001 0.000 0.807 287 G HN 1.587 nan 8.290 nan 0.000 0.502 288 A N -0.525 122.290 122.820 -0.009 0.000 2.547 288 A HA 0.624 4.944 4.320 0.000 0.000 0.233 288 A C 2.110 179.693 177.584 -0.002 0.000 1.067 288 A CA 1.536 53.568 52.037 -0.008 0.000 0.763 288 A CB -0.122 18.872 19.000 -0.011 0.000 1.007 288 A HN 2.400 nan 8.150 nan 0.000 0.506 289 G N 0.445 109.245 108.800 -0.001 0.000 2.258 289 G HA2 -0.124 3.836 3.960 0.000 0.000 0.274 289 G HA3 -0.124 3.836 3.960 0.000 0.000 0.274 289 G C 0.370 175.271 174.900 0.002 0.000 1.021 289 G CA 1.091 46.192 45.100 0.002 0.000 0.798 289 G HN 1.373 nan 8.290 nan 0.000 0.507 290 T N -2.271 112.284 114.554 0.001 0.000 2.838 290 T HA 0.688 5.038 4.350 0.000 0.000 0.292 290 T C 1.437 176.138 174.700 0.002 0.000 1.113 290 T CA 0.416 62.518 62.100 0.002 0.000 1.008 290 T CB 1.271 70.141 68.868 0.004 0.000 1.259 290 T HN 0.990 nan 8.240 nan 0.000 0.520 291 A N 0.363 123.185 122.820 0.002 0.000 2.121 291 A HA 0.324 4.644 4.320 0.000 0.000 0.218 291 A C 1.982 179.567 177.584 0.002 0.000 1.154 291 A CA 1.726 53.764 52.037 0.002 0.000 0.679 291 A CB -0.642 18.360 19.000 0.002 0.000 0.795 291 A HN 0.839 nan 8.150 nan 0.000 0.458 292 A N -0.761 122.061 122.820 0.003 0.000 2.267 292 A HA 0.634 4.954 4.320 0.000 0.000 0.213 292 A C 1.327 178.912 177.584 0.001 0.000 1.192 292 A CA 0.623 52.662 52.037 0.004 0.000 0.851 292 A CB -0.731 18.273 19.000 0.006 0.000 0.881 292 A HN 1.047 nan 8.150 nan 0.000 0.494 293 A N 0.062 122.881 122.820 -0.001 0.000 2.613 293 A HA 0.413 4.733 4.320 0.000 0.000 0.230 293 A C 0.749 178.328 177.584 -0.008 0.000 1.051 293 A CA 1.247 53.280 52.037 -0.006 0.000 0.754 293 A CB -0.114 18.882 19.000 -0.006 0.000 0.979 293 A HN 0.444 nan 8.150 nan 0.000 0.510 294 T N -0.310 114.234 114.554 -0.016 0.000 2.565 294 T HA 0.602 4.952 4.350 0.000 0.000 0.266 294 T C 0.181 174.865 174.700 -0.026 0.000 0.905 294 T CA 0.233 62.323 62.100 -0.018 0.000 1.122 294 T CB 1.277 70.133 68.868 -0.019 0.000 1.437 294 T HN 0.908 nan 8.240 nan 0.000 0.506 295 V N -0.039 119.858 119.914 -0.029 0.000 4.200 295 V HA 0.082 4.202 4.120 0.000 0.000 0.332 295 V C 1.376 177.450 176.094 -0.034 0.000 1.744 295 V CA 0.262 62.543 62.300 -0.032 0.000 1.469 295 V CB 0.486 32.297 31.823 -0.019 0.000 1.024 295 V HN 0.931 nan 8.190 nan 0.000 0.397 296 T N 0.003 114.538 114.554 -0.032 0.000 2.983 296 T HA 0.074 4.424 4.350 0.000 0.000 0.250 296 T C 0.853 175.526 174.700 -0.045 0.000 1.037 296 T CA 1.300 63.386 62.100 -0.024 0.000 1.142 296 T CB 0.246 69.110 68.868 -0.007 0.000 0.876 296 T HN 0.410 nan 8.240 nan 0.000 0.455 297 T N 3.888 118.398 114.554 -0.073 0.000 2.855 297 T HA 0.460 4.810 4.350 0.000 0.000 0.281 297 T C -2.554 171.979 174.700 -0.278 0.000 1.007 297 T CA -1.437 60.571 62.100 -0.153 0.000 1.009 297 T CB 2.232 71.053 68.868 -0.079 0.000 0.983 297 T HN 0.047 nan 8.240 nan 0.000 0.455 298 P HA 0.230 nan 4.420 nan 0.000 0.277 298 P C -0.386 176.587 177.300 -0.545 0.000 1.271 298 P CA -0.320 62.482 63.100 -0.497 0.000 0.795 298 P CB 0.846 32.234 31.700 -0.520 0.000 1.101 299 D N -0.766 119.453 120.400 -0.302 0.000 3.060 299 D HA 0.030 4.670 4.640 0.000 0.000 0.245 299 D C 0.993 177.255 176.300 -0.063 0.000 1.274 299 D CA -0.720 53.199 54.000 -0.135 0.000 0.864 299 D CB -1.069 39.691 40.800 -0.067 0.000 1.073 299 D HN 0.181 nan 8.370 nan 0.000 0.473 300 Y N 0.186 120.459 120.300 -0.045 0.000 2.563 300 Y HA -0.434 4.117 4.550 0.000 0.000 0.232 300 Y C 2.474 178.374 175.900 0.000 0.000 1.408 300 Y CA 1.788 59.865 58.100 -0.039 0.000 0.945 300 Y CB -1.226 37.262 38.460 0.047 0.000 0.730 300 Y HN 0.357 nan 8.280 nan 0.000 0.549 301 G N -0.895 108.064 108.800 0.265 0.000 2.653 301 G HA2 -0.147 3.813 3.960 0.000 0.000 0.212 301 G HA3 -0.147 3.813 3.960 0.000 0.000 0.212 301 G C 0.612 175.651 174.900 0.232 0.000 1.138 301 G CA 0.987 46.252 45.100 0.275 0.000 0.782 301 G HN 0.506 nan 8.290 nan 0.000 0.535 302 N N -0.615 118.128 118.700 0.071 0.000 2.545 302 N HA 0.022 4.762 4.740 0.000 0.000 0.283 302 N C 0.992 176.412 175.510 -0.149 0.000 1.596 302 N CA -0.092 52.976 53.050 0.030 0.000 0.862 302 N CB 0.401 38.910 38.487 0.038 0.000 1.422 302 N HN -0.063 nan 8.380 nan 0.000 0.489 303 T N -0.306 113.967 114.554 -0.469 0.000 2.869 303 T HA -0.095 4.255 4.350 0.000 0.000 0.270 303 T C 1.272 175.775 174.700 -0.329 0.000 1.082 303 T CA 1.292 63.057 62.100 -0.559 0.000 1.123 303 T CB -0.033 68.202 68.868 -1.055 0.000 0.856 303 T HN 0.374 nan 8.240 nan 0.000 0.499 304 G N 0.129 108.820 108.800 -0.182 0.000 2.562 304 G HA2 0.527 4.487 3.960 0.000 0.000 0.275 304 G HA3 0.527 4.487 3.960 0.000 0.000 0.275 304 G C -0.600 174.222 174.900 -0.130 0.000 1.196 304 G CA -0.295 44.750 45.100 -0.091 0.000 0.908 304 G HN 0.274 nan 8.290 nan 0.000 0.524 305 T N -1.405 113.014 114.554 -0.225 0.000 2.786 305 T HA 0.269 4.619 4.350 0.000 0.000 0.316 305 T C -0.592 173.864 174.700 -0.406 0.000 1.503 305 T CA -0.392 61.578 62.100 -0.217 0.000 1.019 305 T CB 1.283 70.103 68.868 -0.081 0.000 1.415 305 T HN 0.438 nan 8.240 nan 0.000 0.496 306 Y N -0.131 120.177 120.300 0.013 0.000 2.444 306 Y HA 0.325 4.875 4.550 0.000 0.000 0.252 306 Y C 1.403 177.305 175.900 0.003 0.000 1.091 306 Y CA -0.581 57.518 58.100 -0.001 0.000 1.276 306 Y CB 0.592 39.049 38.460 -0.005 0.000 1.170 306 Y HN 0.436 nan 8.280 nan 0.000 0.517 307 N N 2.317 121.086 118.700 0.115 0.000 2.412 307 N HA -0.103 4.637 4.740 0.000 0.000 0.279 307 N C 1.098 176.649 175.510 0.067 0.000 1.287 307 N CA 0.363 53.462 53.050 0.082 0.000 0.948 307 N CB 0.583 39.106 38.487 0.060 0.000 1.255 307 N HN 0.250 nan 8.380 nan 0.000 0.485 308 E N 2.760 123.006 120.200 0.077 0.000 2.331 308 E HA -0.231 4.119 4.350 0.000 0.000 0.199 308 E C 1.267 177.920 176.600 0.088 0.000 1.008 308 E CA 1.182 57.635 56.400 0.088 0.000 0.843 308 E CB 0.056 29.813 29.700 0.094 0.000 0.761 308 E HN 0.650 nan 8.360 nan 0.000 0.507 309 Q N -0.252 119.589 119.800 0.068 0.000 2.364 309 Q HA 0.022 4.363 4.340 0.000 0.000 0.207 309 Q C 1.198 177.233 176.000 0.058 0.000 0.970 309 Q CA 1.029 56.867 55.803 0.059 0.000 0.888 309 Q CB 0.006 28.771 28.738 0.045 0.000 0.951 309 Q HN 0.461 nan 8.270 nan 0.000 0.469 310 L N -0.296 120.963 121.223 0.060 0.000 2.667 310 L HA 0.445 4.785 4.340 0.000 0.000 0.232 310 L C 0.222 177.141 176.870 0.082 0.000 1.138 310 L CA -0.296 54.577 54.840 0.055 0.000 0.921 310 L CB 0.194 42.274 42.059 0.036 0.000 1.180 310 L HN 0.065 nan 8.230 nan 0.000 0.487 311 A N 0.018 122.906 122.820 0.114 0.000 2.303 311 A HA 0.466 4.786 4.320 0.000 0.000 0.317 311 A C 1.037 178.717 177.584 0.161 0.000 1.149 311 A CA -0.286 51.858 52.037 0.177 0.000 0.822 311 A CB 1.218 20.367 19.000 0.249 0.000 1.131 311 A HN 0.035 nan 8.150 nan 0.000 0.493 312 V N 1.004 121.005 119.914 0.144 0.000 2.379 312 V HA 0.105 4.225 4.120 0.000 0.000 0.243 312 V C 1.105 177.242 176.094 0.072 0.000 1.035 312 V CA 0.505 62.848 62.300 0.070 0.000 1.035 312 V CB -1.328 30.473 31.823 -0.037 0.000 0.673 312 V HN 0.667 nan 8.190 nan 0.000 0.457 313 L N 2.793 124.030 121.223 0.023 0.000 2.660 313 L HA 0.077 4.417 4.340 0.000 0.000 0.272 313 L C 1.080 177.965 176.870 0.025 0.000 1.194 313 L CA 1.170 55.968 54.840 -0.070 0.000 0.945 313 L CB 0.103 42.106 42.059 -0.093 0.000 1.212 313 L HN 0.499 nan 8.230 nan 0.000 0.490 314 D N 1.441 121.827 120.400 -0.024 0.000 2.197 314 D HA 0.044 4.684 4.640 0.000 0.000 0.212 314 D C 0.517 176.858 176.300 0.068 0.000 0.963 314 D CA 1.163 55.185 54.000 0.037 0.000 0.864 314 D CB 0.493 41.304 40.800 0.018 0.000 1.009 314 D HN 0.631 nan 8.370 nan 0.000 0.479 315 S N -1.557 114.164 115.700 0.035 0.000 2.776 315 S HA 0.864 5.334 4.470 0.000 0.000 0.292 315 S C -1.205 173.459 174.600 0.105 0.000 1.187 315 S CA -0.164 58.109 58.200 0.122 0.000 0.834 315 S CB 1.758 65.004 63.200 0.076 0.000 1.199 315 S HN 0.604 nan 8.310 nan 0.000 0.514 316 A N 0.373 123.320 122.820 0.212 0.000 2.549 316 A HA 0.710 5.030 4.320 0.000 0.000 0.297 316 A C -1.611 176.115 177.584 0.236 0.000 0.983 316 A CA -0.601 51.492 52.037 0.094 0.000 0.654 316 A CB 0.569 19.530 19.000 -0.066 0.000 1.319 316 A HN 1.532 nan 8.150 nan 0.000 0.428 317 K N 0.658 121.050 120.400 -0.015 0.000 2.579 317 K HA 0.844 5.165 4.320 0.000 0.000 0.284 317 K C -1.514 174.794 176.600 -0.486 0.000 0.990 317 K CA -0.852 55.302 56.287 -0.221 0.000 0.880 317 K CB 1.454 33.807 32.500 -0.246 0.000 1.488 317 K HN 0.611 nan 8.250 nan 0.000 0.425 318 I N 0.578 120.594 120.570 -0.923 0.000 2.750 318 I HA 0.342 4.512 4.170 0.000 0.000 0.308 318 I C -0.757 175.098 176.117 -0.438 0.000 1.016 318 I CA -0.993 59.995 61.300 -0.520 0.000 1.098 318 I CB 2.136 39.937 38.000 -0.333 0.000 1.279 318 I HN 0.616 nan 8.210 nan 0.000 0.454 319 Q N 3.996 123.659 119.800 -0.229 0.000 2.274 319 Q HA 0.497 4.837 4.340 0.000 0.000 0.268 319 Q C -1.742 174.194 176.000 -0.107 0.000 1.015 319 Q CA -0.543 55.157 55.803 -0.171 0.000 0.775 319 Q CB 2.168 30.818 28.738 -0.147 0.000 1.256 319 Q HN 0.542 nan 8.270 nan 0.000 0.442 320 L N 4.582 125.748 121.223 -0.096 0.000 2.255 320 L HA 0.370 4.710 4.340 0.000 0.000 0.289 320 L C -0.388 176.438 176.870 -0.074 0.000 1.046 320 L CA -0.590 54.198 54.840 -0.087 0.000 0.816 320 L CB 0.730 42.739 42.059 -0.083 0.000 1.197 320 L HN 0.811 nan 8.230 nan 0.000 0.427 321 N N 3.219 121.877 118.700 -0.070 0.000 2.688 321 N HA -0.199 4.541 4.740 0.000 0.000 0.258 321 N C 0.908 176.386 175.510 -0.054 0.000 1.016 321 N CA 1.103 54.118 53.050 -0.059 0.000 0.747 321 N CB -1.201 37.253 38.487 -0.054 0.000 0.895 321 N HN 1.063 nan 8.380 nan 0.000 0.543 322 G N -0.583 108.182 108.800 -0.060 0.000 2.249 322 G HA2 -0.323 3.637 3.960 0.000 0.000 0.273 322 G HA3 -0.323 3.637 3.960 0.000 0.000 0.273 322 G C -0.279 174.587 174.900 -0.057 0.000 1.036 322 G CA 0.761 45.827 45.100 -0.057 0.000 0.824 322 G HN 0.682 nan 8.290 nan 0.000 0.504 323 Q N -0.401 119.360 119.800 -0.066 0.000 2.289 323 Q HA 0.374 4.714 4.340 0.000 0.000 0.270 323 Q C -1.442 174.507 176.000 -0.085 0.000 1.038 323 Q CA -1.116 54.650 55.803 -0.061 0.000 0.812 323 Q CB 1.647 30.359 28.738 -0.044 0.000 1.300 323 Q HN 0.224 nan 8.270 nan 0.000 0.427 324 D N 1.706 122.052 120.400 -0.091 0.000 2.472 324 D HA -0.034 4.606 4.640 0.000 0.000 0.248 324 D C 0.860 177.089 176.300 -0.117 0.000 1.174 324 D CA 0.241 54.156 54.000 -0.142 0.000 0.883 324 D CB 0.787 41.521 40.800 -0.109 0.000 1.149 324 D HN 0.325 nan 8.370 nan 0.000 0.488 325 R N 2.842 123.220 120.500 -0.203 0.000 2.236 325 R HA 0.099 4.439 4.340 0.000 0.000 0.208 325 R C -0.454 175.912 176.300 0.110 0.000 1.036 325 R CA 0.667 56.738 56.100 -0.048 0.000 1.001 325 R CB -0.307 29.977 30.300 -0.028 0.000 0.896 325 R HN 0.569 nan 8.270 nan 0.000 0.464 326 F N -5.056 114.907 119.950 0.022 0.000 2.793 326 F HA 0.601 5.128 4.527 0.000 0.000 0.316 326 F C -1.330 174.467 175.800 -0.004 0.000 1.147 326 F CA -1.407 56.608 58.000 0.025 0.000 0.930 326 F CB 0.240 39.271 39.000 0.051 0.000 1.277 326 F HN -0.115 nan 8.300 nan 0.000 0.443 327 A N 1.420 124.433 122.820 0.322 0.000 2.407 327 A HA 0.549 4.869 4.320 0.000 0.000 0.248 327 A C 0.211 177.959 177.584 0.273 0.000 1.082 327 A CA -0.002 52.142 52.037 0.179 0.000 0.785 327 A CB -0.008 19.043 19.000 0.086 0.000 1.020 327 A HN 0.821 nan 8.150 nan 0.000 0.489 328 T N 3.463 118.103 114.554 0.143 0.000 2.934 328 T HA 0.282 4.632 4.350 0.000 0.000 0.306 328 T C 0.180 174.938 174.700 0.096 0.000 1.042 328 T CA 0.481 62.681 62.100 0.166 0.000 1.145 328 T CB -0.122 68.793 68.868 0.079 0.000 0.982 328 T HN 0.609 nan 8.240 nan 0.000 0.544 329 R N 2.192 122.775 120.500 0.139 0.000 2.725 329 R HA 0.388 4.729 4.340 0.000 0.000 0.277 329 R C -0.412 175.949 176.300 0.103 0.000 0.987 329 R CA -1.157 54.876 56.100 -0.112 0.000 0.901 329 R CB 1.076 30.932 30.300 -0.741 0.000 1.207 329 R HN 0.442 nan 8.270 nan 0.000 0.463 330 K N 0.445 120.884 120.400 0.065 0.000 2.285 330 K HA 0.038 4.358 4.320 0.000 0.000 0.255 330 K C 1.547 178.330 176.600 0.305 0.000 1.000 330 K CA 0.444 56.827 56.287 0.161 0.000 0.887 330 K CB 0.237 32.802 32.500 0.108 0.000 0.997 330 K HN 0.884 nan 8.250 nan 0.000 0.510 331 G N 0.395 109.394 108.800 0.331 0.000 2.443 331 G HA2 -0.249 3.712 3.960 0.000 0.000 0.219 331 G HA3 -0.249 3.712 3.960 0.000 0.000 0.219 331 G C 1.477 176.694 174.900 0.528 0.000 1.131 331 G CA 1.014 46.390 45.100 0.461 0.000 0.775 331 G HN 0.603 nan 8.290 nan 0.000 0.547 332 S N -0.295 115.595 115.700 0.317 0.000 2.447 332 S HA -0.168 4.302 4.470 0.000 0.000 0.233 332 S C 2.079 176.754 174.600 0.126 0.000 1.006 332 S CA 1.190 59.516 58.200 0.210 0.000 0.957 332 S CB -0.547 62.731 63.200 0.131 0.000 0.773 332 S HN 0.509 nan 8.310 nan 0.000 0.507 333 Y N 2.183 122.449 120.300 -0.057 0.000 2.181 333 Y HA -0.017 4.533 4.550 0.000 0.000 0.288 333 Y C 1.515 177.250 175.900 -0.274 0.000 1.146 333 Y CA 1.190 59.127 58.100 -0.270 0.000 1.164 333 Y CB -0.602 37.528 38.460 -0.550 0.000 0.982 333 Y HN 0.273 nan 8.280 nan 0.000 0.515 334 F N -0.084 119.869 119.950 0.006 0.000 2.615 334 F HA -0.016 4.511 4.527 0.000 0.000 0.297 334 F C 2.395 178.117 175.800 -0.130 0.000 1.124 334 F CA 1.020 58.956 58.000 -0.107 0.000 1.451 334 F CB -0.465 38.627 39.000 0.155 0.000 1.103 334 F HN 0.195 nan 8.300 nan 0.000 0.569 335 N N 0.495 119.263 118.700 0.113 0.000 2.395 335 N HA -0.057 4.683 4.740 0.000 0.000 0.175 335 N C 1.394 176.839 175.510 -0.110 0.000 1.029 335 N CA 0.829 53.835 53.050 -0.073 0.000 0.897 335 N CB 0.318 38.757 38.487 -0.081 0.000 0.991 335 N HN 0.311 nan 8.380 nan 0.000 0.441 336 K N -0.246 120.091 120.400 -0.104 0.000 2.313 336 K HA 0.153 4.473 4.320 0.000 0.000 0.215 336 K C 2.040 178.555 176.600 -0.141 0.000 1.109 336 K CA 0.216 56.441 56.287 -0.103 0.000 0.895 336 K CB 0.033 32.489 32.500 -0.075 0.000 1.234 336 K HN -0.147 nan 8.250 nan 0.000 0.463 337 V N 2.414 122.187 119.914 -0.236 0.000 2.295 337 V HA -0.248 3.872 4.120 0.000 0.000 0.246 337 V C 2.382 178.306 176.094 -0.284 0.000 1.049 337 V CA 1.691 63.839 62.300 -0.254 0.000 1.024 337 V CB -0.479 31.172 31.823 -0.287 0.000 0.648 337 V HN 0.321 nan 8.190 nan 0.000 0.447 338 Q N -0.661 118.831 119.800 -0.512 0.000 2.061 338 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 338 Q C 0.447 176.309 176.000 -0.230 0.000 0.984 338 Q CA 2.296 57.879 55.803 -0.367 0.000 0.846 338 Q CB -1.632 26.908 28.738 -0.329 0.000 0.902 338 Q HN 0.519 nan 8.270 nan 0.000 0.421 339 P HA -0.144 nan 4.420 nan 0.000 0.216 339 P C 1.222 178.434 177.300 -0.146 0.000 1.153 339 P CA 0.939 63.902 63.100 -0.229 0.000 0.844 339 P CB -0.349 31.207 31.700 -0.240 0.000 0.787 340 Y N 1.079 121.263 120.300 -0.193 0.000 2.165 340 Y HA -0.250 4.300 4.550 0.000 0.000 0.286 340 Y C 2.068 177.895 175.900 -0.122 0.000 1.155 340 Y CA 1.741 59.754 58.100 -0.144 0.000 1.164 340 Y CB -0.660 37.726 38.460 -0.124 0.000 0.978 340 Y HN -0.003 nan 8.280 nan 0.000 0.513 341 Q N -1.015 118.790 119.800 0.008 0.000 2.378 341 Q HA -0.050 4.290 4.340 0.000 0.000 0.205 341 Q C 1.829 177.761 176.000 -0.114 0.000 0.954 341 Q CA 1.328 57.105 55.803 -0.044 0.000 0.901 341 Q CB 0.094 28.849 28.738 0.028 0.000 0.981 341 Q HN 0.599 nan 8.270 nan 0.000 0.483 342 S N -1.909 113.708 115.700 -0.139 0.000 2.651 342 S HA 0.218 4.688 4.470 0.000 0.000 0.259 342 S C 1.459 175.982 174.600 -0.128 0.000 1.073 342 S CA -0.347 57.783 58.200 -0.116 0.000 1.090 342 S CB 0.166 63.307 63.200 -0.098 0.000 1.042 342 S HN 0.163 nan 8.310 nan 0.000 0.581 343 I N 1.192 121.649 120.570 -0.190 0.000 3.136 343 I HA 0.401 4.571 4.170 0.000 0.000 0.262 343 I C 1.588 177.590 176.117 -0.193 0.000 1.132 343 I CA 0.627 61.805 61.300 -0.203 0.000 1.450 343 I CB 0.117 37.906 38.000 -0.352 0.000 1.315 343 I HN 0.490 nan 8.210 nan 0.000 0.460 344 G N 1.505 110.170 108.800 -0.225 0.000 2.207 344 G HA2 -0.076 3.884 3.960 0.000 0.000 0.216 344 G HA3 -0.076 3.884 3.960 0.000 0.000 0.216 344 G C 0.091 174.892 174.900 -0.166 0.000 1.053 344 G CA -0.017 44.951 45.100 -0.220 0.000 0.764 344 G HN 0.654 nan 8.290 nan 0.000 0.495 345 G N -2.075 106.629 108.800 -0.160 0.000 3.253 345 G HA2 0.840 4.800 3.960 0.000 0.000 0.175 345 G HA3 0.840 4.800 3.960 0.000 0.000 0.175 345 G C -0.729 174.112 174.900 -0.098 0.000 1.098 345 G CA 0.244 45.266 45.100 -0.130 0.000 0.790 345 G HN 1.498 nan 8.290 nan 0.000 0.648 346 V N 0.312 120.174 119.914 -0.088 0.000 2.752 346 V HA 0.643 4.763 4.120 0.000 0.000 0.302 346 V C -1.169 174.945 176.094 0.034 0.000 1.133 346 V CA -0.370 61.908 62.300 -0.036 0.000 0.919 346 V CB 1.877 33.645 31.823 -0.092 0.000 1.026 346 V HN 0.750 nan 8.190 nan 0.000 0.429 347 T N 9.122 123.689 114.554 0.023 0.000 2.770 347 T HA 0.510 4.860 4.350 0.000 0.000 0.283 347 T C -2.762 171.943 174.700 0.008 0.000 0.988 347 T CA -1.142 60.930 62.100 -0.046 0.000 0.957 347 T CB 1.671 70.416 68.868 -0.204 0.000 0.930 347 T HN 0.537 nan 8.240 nan 0.000 0.443 348 P HA 0.138 nan 4.420 nan 0.000 0.266 348 P C -0.349 176.817 177.300 -0.223 0.000 1.186 348 P CA -0.176 62.701 63.100 -0.371 0.000 0.767 348 P CB 0.343 31.860 31.700 -0.305 0.000 0.820 349 A N 2.576 125.282 122.820 -0.190 0.000 2.448 349 A HA 0.436 4.756 4.320 0.000 0.000 0.239 349 A C 1.583 179.066 177.584 -0.169 0.000 1.080 349 A CA 0.765 52.721 52.037 -0.136 0.000 0.779 349 A CB -1.157 17.823 19.000 -0.033 0.000 1.026 349 A HN 0.866 nan 8.150 nan 0.000 0.499 350 G N -0.877 107.753 108.800 -0.284 0.000 2.213 350 G HA2 -0.122 3.838 3.960 0.000 0.000 0.236 350 G HA3 -0.122 3.838 3.960 0.000 0.000 0.236 350 G C 0.076 174.602 174.900 -0.624 0.000 0.991 350 G CA 0.155 45.126 45.100 -0.215 0.000 0.629 350 G HN 1.622 nan 8.290 nan 0.000 0.517 351 V N 1.243 120.651 119.914 -0.843 0.000 2.448 351 V HA 0.752 4.872 4.120 0.000 0.000 0.295 351 V C -0.435 175.031 176.094 -1.047 0.000 1.025 351 V CA -1.025 60.765 62.300 -0.849 0.000 0.859 351 V CB 1.151 32.647 31.823 -0.544 0.000 0.988 351 V HN 0.289 nan 8.190 nan 0.000 0.431 352 Y N 4.314 124.211 120.300 -0.671 0.000 2.524 352 Y HA 0.769 5.319 4.550 0.000 0.000 0.344 352 Y C -0.279 175.102 175.900 -0.865 0.000 1.012 352 Y CA -1.150 56.462 58.100 -0.813 0.000 1.068 352 Y CB 1.907 39.619 38.460 -1.245 0.000 1.249 352 Y HN 0.416 nan 8.280 nan 0.000 0.468 353 L N 2.787 123.813 121.223 -0.329 0.000 2.422 353 L HA 0.507 4.847 4.340 0.000 0.000 0.264 353 L C -2.239 174.742 176.870 0.184 0.000 0.984 353 L CA -0.865 53.899 54.840 -0.126 0.000 0.819 353 L CB 2.223 44.148 42.059 -0.222 0.000 1.330 353 L HN 0.836 nan 8.230 nan 0.000 0.410 354 Y N 3.330 123.755 120.300 0.209 0.000 2.445 354 Y HA 0.379 4.929 4.550 0.000 0.000 0.332 354 Y C -0.360 175.517 175.900 -0.040 0.000 1.037 354 Y CA -0.388 57.828 58.100 0.192 0.000 1.296 354 Y CB 1.425 40.102 38.460 0.362 0.000 1.099 354 Y HN 0.667 nan 8.280 nan 0.000 0.496 355 S N 4.261 119.573 115.700 -0.646 0.000 2.565 355 S HA 0.333 4.803 4.470 0.000 0.000 0.274 355 S C 0.272 174.464 174.600 -0.680 0.000 1.309 355 S CA -0.210 57.729 58.200 -0.435 0.000 1.043 355 S CB 0.306 63.396 63.200 -0.183 0.000 0.939 355 S HN 0.635 nan 8.310 nan 0.000 0.504 356 F N 2.442 122.404 119.950 0.020 0.000 2.695 356 F HA 0.435 4.962 4.527 0.000 0.000 0.303 356 F C 1.068 176.928 175.800 0.100 0.000 1.091 356 F CA -0.091 57.957 58.000 0.080 0.000 1.300 356 F CB 0.324 39.446 39.000 0.203 0.000 1.071 356 F HN 0.590 nan 8.300 nan 0.000 0.578 357 A N 0.092 123.045 122.820 0.222 0.000 2.337 357 A HA 0.595 4.915 4.320 0.000 0.000 0.331 357 A C 0.704 178.353 177.584 0.108 0.000 1.137 357 A CA -0.511 51.643 52.037 0.195 0.000 0.807 357 A CB 0.986 20.139 19.000 0.255 0.000 1.250 357 A HN 0.244 nan 8.150 nan 0.000 0.468 358 L N 0.098 121.380 121.223 0.097 0.000 2.027 358 L HA 0.046 4.386 4.340 0.000 0.000 0.206 358 L C 1.475 178.375 176.870 0.050 0.000 1.074 358 L CA 1.342 56.216 54.840 0.057 0.000 0.745 358 L CB -0.051 42.041 42.059 0.055 0.000 0.898 358 L HN 0.701 nan 8.230 nan 0.000 0.433 359 K N 0.173 120.623 120.400 0.083 0.000 2.606 359 K HA 0.191 4.511 4.320 0.000 0.000 0.196 359 K C -1.796 174.888 176.600 0.140 0.000 1.048 359 K CA -1.453 54.884 56.287 0.085 0.000 1.017 359 K CB 1.030 33.573 32.500 0.072 0.000 1.413 359 K HN -0.154 nan 8.250 nan 0.000 0.568 360 P HA -0.165 nan 4.420 nan 0.000 0.219 360 P C 0.680 178.122 177.300 0.237 0.000 1.146 360 P CA 1.013 64.276 63.100 0.271 0.000 0.808 360 P CB 0.341 32.187 31.700 0.243 0.000 0.779 361 A N -0.275 122.672 122.820 0.212 0.000 2.251 361 A HA 0.380 4.700 4.320 0.000 0.000 0.209 361 A C 1.368 179.002 177.584 0.083 0.000 1.187 361 A CA 0.257 52.372 52.037 0.130 0.000 0.823 361 A CB -0.800 18.381 19.000 0.302 0.000 0.846 361 A HN 0.301 nan 8.150 nan 0.000 0.486 362 G N -1.261 107.604 108.800 0.108 0.000 2.400 362 G HA2 0.430 4.390 3.960 0.000 0.000 0.301 362 G HA3 0.430 4.390 3.960 0.000 0.000 0.301 362 G C 0.611 175.592 174.900 0.135 0.000 1.154 362 G CA -0.584 44.577 45.100 0.102 0.000 0.852 362 G HN 0.129 nan 8.290 nan 0.000 0.511 363 R N -0.013 120.563 120.500 0.127 0.000 2.115 363 R HA 0.036 4.376 4.340 0.000 0.000 0.226 363 R C 1.106 177.531 176.300 0.208 0.000 1.100 363 R CA 0.277 56.482 56.100 0.175 0.000 0.980 363 R CB -0.267 30.118 30.300 0.142 0.000 0.875 363 R HN 0.471 nan 8.270 nan 0.000 0.445 364 Q N 2.764 122.645 119.800 0.134 0.000 2.289 364 Q HA 0.085 4.425 4.340 0.000 0.000 0.273 364 Q C -2.095 173.974 176.000 0.115 0.000 1.029 364 Q CA -1.585 54.269 55.803 0.084 0.000 0.896 364 Q CB 0.918 29.689 28.738 0.056 0.000 1.182 364 Q HN 0.088 nan 8.270 nan 0.000 0.385 365 P HA 0.030 nan 4.420 nan 0.000 0.271 365 P C -0.719 176.623 177.300 0.070 0.000 1.220 365 P CA 0.025 63.146 63.100 0.034 0.000 0.768 365 P CB 0.597 32.048 31.700 -0.414 0.000 0.848 366 S N 1.467 117.255 115.700 0.147 0.000 2.617 366 S HA 0.570 5.040 4.470 0.000 0.000 0.237 366 S C 0.242 174.925 174.600 0.137 0.000 1.142 366 S CA -0.220 58.048 58.200 0.114 0.000 1.167 366 S CB -0.649 62.615 63.200 0.106 0.000 1.068 366 S HN 0.869 nan 8.310 nan 0.000 0.470 367 G N 0.608 109.498 108.800 0.149 0.000 3.438 367 G HA2 0.234 4.194 3.960 0.000 0.000 0.684 367 G HA3 0.234 4.194 3.960 0.000 0.000 0.684 367 G C -0.666 174.380 174.900 0.243 0.000 1.192 367 G CA -0.294 44.910 45.100 0.172 0.000 1.013 367 G HN 0.730 nan 8.290 nan 0.000 0.530 368 T N 0.385 115.068 114.554 0.215 0.000 2.865 368 T HA 0.736 5.086 4.350 0.000 0.000 0.294 368 T C -0.673 174.085 174.700 0.097 0.000 1.119 368 T CA 0.177 62.413 62.100 0.227 0.000 1.007 368 T CB 1.904 70.918 68.868 0.244 0.000 1.225 368 T HN 1.840 nan 8.240 nan 0.000 0.515 369 C N 3.091 122.355 119.300 -0.059 0.000 2.396 369 C HA 0.633 5.093 4.460 0.000 0.000 0.321 369 C C -0.016 174.896 174.990 -0.131 0.000 1.233 369 C CA -0.778 58.079 59.018 -0.267 0.000 1.440 369 C CB -0.432 26.786 27.740 -0.869 0.000 2.110 369 C HN 1.010 nan 8.230 nan 0.000 0.473 370 N N 3.954 122.582 118.700 -0.120 0.000 2.402 370 N HA 0.255 4.995 4.740 0.000 0.000 0.252 370 N C 0.329 175.773 175.510 -0.110 0.000 1.118 370 N CA -0.280 52.746 53.050 -0.039 0.000 0.945 370 N CB 0.334 38.789 38.487 -0.052 0.000 1.147 370 N HN 0.721 nan 8.380 nan 0.000 0.495 371 F N 0.967 120.867 119.950 -0.083 0.000 2.558 371 F HA -0.032 4.495 4.527 0.000 0.000 0.298 371 F C 2.215 177.979 175.800 -0.059 0.000 1.119 371 F CA 0.288 58.260 58.000 -0.047 0.000 1.451 371 F CB 0.108 39.128 39.000 0.033 0.000 1.091 371 F HN 0.478 nan 8.300 nan 0.000 0.563 372 S N -0.382 115.345 115.700 0.046 0.000 2.763 372 S HA 0.177 4.647 4.470 0.000 0.000 0.237 372 S C 1.144 175.712 174.600 -0.052 0.000 0.966 372 S CA -0.190 57.987 58.200 -0.039 0.000 1.017 372 S CB -0.252 62.869 63.200 -0.132 0.000 0.780 372 S HN 0.226 nan 8.310 nan 0.000 0.476 373 R N 0.178 120.639 120.500 -0.064 0.000 2.496 373 R HA 0.401 4.741 4.340 0.000 0.000 0.369 373 R C -0.865 175.378 176.300 -0.096 0.000 0.896 373 R CA -0.037 56.017 56.100 -0.076 0.000 1.147 373 R CB 0.425 30.676 30.300 -0.082 0.000 1.697 373 R HN 0.434 nan 8.270 nan 0.000 0.518 374 I N 1.410 121.914 120.570 -0.109 0.000 2.390 374 I HA 0.169 4.339 4.170 0.000 0.000 0.283 374 I C 0.717 176.791 176.117 -0.073 0.000 1.016 374 I CA -0.402 60.823 61.300 -0.125 0.000 1.151 374 I CB 1.961 39.822 38.000 -0.232 0.000 1.293 374 I HN -0.205 nan 8.210 nan 0.000 0.458 375 D N 3.562 123.926 120.400 -0.061 0.000 2.221 375 D HA -0.134 4.506 4.640 0.000 0.000 0.204 375 D C 0.547 176.821 176.300 -0.043 0.000 0.982 375 D CA 1.569 55.541 54.000 -0.046 0.000 0.857 375 D CB 0.217 40.992 40.800 -0.042 0.000 0.934 375 D HN 0.483 nan 8.370 nan 0.000 0.475 376 N N -0.272 118.398 118.700 -0.050 0.000 2.599 376 N HA 0.287 5.027 4.740 0.000 0.000 0.283 376 N C -1.946 173.536 175.510 -0.046 0.000 1.160 376 N CA -0.219 52.804 53.050 -0.045 0.000 0.869 376 N CB 1.599 40.057 38.487 -0.048 0.000 1.448 376 N HN -0.183 nan 8.380 nan 0.000 0.535 377 A N 2.383 125.197 122.820 -0.010 0.000 2.318 377 A HA 0.791 5.111 4.320 0.000 0.000 0.324 377 A C -0.537 177.059 177.584 0.020 0.000 1.170 377 A CA -0.269 51.785 52.037 0.028 0.000 0.810 377 A CB 0.984 20.094 19.000 0.183 0.000 1.198 377 A HN 0.500 nan 8.150 nan 0.000 0.484 378 T N 2.409 116.951 114.554 -0.019 0.000 2.912 378 T HA 0.494 4.844 4.350 0.000 0.000 0.299 378 T C -0.978 173.654 174.700 -0.113 0.000 1.052 378 T CA -0.420 61.641 62.100 -0.066 0.000 0.996 378 T CB 1.351 70.168 68.868 -0.084 0.000 1.070 378 T HN 0.575 nan 8.240 nan 0.000 0.465 379 L N 2.385 123.514 121.223 -0.156 0.000 2.296 379 L HA 0.671 5.011 4.340 0.000 0.000 0.286 379 L C -0.174 176.562 176.870 -0.224 0.000 1.023 379 L CA -0.446 54.242 54.840 -0.253 0.000 0.812 379 L CB 1.515 43.351 42.059 -0.372 0.000 1.223 379 L HN 0.670 nan 8.230 nan 0.000 0.421 380 S N 5.611 121.176 115.700 -0.225 0.000 2.437 380 S HA 0.699 5.169 4.470 0.000 0.000 0.305 380 S C -0.679 173.806 174.600 -0.192 0.000 1.109 380 S CA -0.602 57.495 58.200 -0.172 0.000 1.099 380 S CB 0.658 63.771 63.200 -0.145 0.000 1.004 380 S HN 0.521 nan 8.310 nan 0.000 0.475 381 L N 3.520 124.626 121.223 -0.195 0.000 2.341 381 L HA 0.695 5.035 4.340 0.000 0.000 0.267 381 L C -0.541 176.119 176.870 -0.351 0.000 1.009 381 L CA -0.821 53.836 54.840 -0.304 0.000 0.819 381 L CB 2.612 44.447 42.059 -0.373 0.000 1.323 381 L HN 0.538 nan 8.230 nan 0.000 0.425 382 T N 0.117 114.403 114.554 -0.447 0.000 3.186 382 T HA 0.430 4.780 4.350 0.000 0.000 0.320 382 T C -0.912 173.572 174.700 -0.360 0.000 0.955 382 T CA -0.598 61.322 62.100 -0.299 0.000 1.030 382 T CB 0.394 69.195 68.868 -0.112 0.000 1.013 382 T HN 0.157 nan 8.240 nan 0.000 0.454 383 Y N 1.685 121.956 120.300 -0.049 0.000 2.300 383 Y HA 0.454 5.004 4.550 0.000 0.000 0.328 383 Y C 1.250 177.127 175.900 -0.038 0.000 1.270 383 Y CA -0.890 57.164 58.100 -0.077 0.000 1.352 383 Y CB 0.722 39.109 38.460 -0.122 0.000 1.286 383 Y HN 0.349 nan 8.280 nan 0.000 0.536 384 K N 0.092 120.566 120.400 0.123 0.000 2.180 384 K HA 0.222 4.542 4.320 0.000 0.000 0.251 384 K C -0.427 176.215 176.600 0.071 0.000 1.014 384 K CA -0.444 55.889 56.287 0.078 0.000 0.913 384 K CB 0.256 32.797 32.500 0.067 0.000 1.008 384 K HN 0.533 nan 8.250 nan 0.000 0.490 385 T N 1.625 116.208 114.554 0.048 0.000 2.782 385 T HA 0.063 4.413 4.350 0.000 0.000 0.298 385 T C 0.486 175.202 174.700 0.026 0.000 0.944 385 T CA -0.573 61.548 62.100 0.034 0.000 1.001 385 T CB -0.639 68.245 68.868 0.027 0.000 0.932 385 T HN 0.668 nan 8.240 nan 0.000 0.524 386 C N 2.693 122.004 119.300 0.018 0.000 3.479 386 C HA 0.222 4.682 4.460 0.000 0.000 0.546 386 C C 1.890 176.884 174.990 0.007 0.000 1.207 386 C CA -0.924 58.100 59.018 0.011 0.000 1.334 386 C CB -2.613 25.125 27.740 -0.002 0.000 1.611 386 C HN 0.806 nan 8.230 nan 0.000 0.640 387 S N -0.700 115.006 115.700 0.011 0.000 2.634 387 S HA 0.290 4.760 4.470 0.000 0.000 0.221 387 S C 0.217 174.822 174.600 0.008 0.000 0.952 387 S CA -0.201 58.004 58.200 0.008 0.000 0.930 387 S CB -0.435 62.771 63.200 0.009 0.000 0.780 387 S HN 0.768 nan 8.310 nan 0.000 0.498 388 I N 2.649 123.225 120.570 0.010 0.000 2.395 388 I HA 0.160 4.330 4.170 0.000 0.000 0.289 388 I C 0.329 176.449 176.117 0.006 0.000 1.023 388 I CA -0.546 60.760 61.300 0.010 0.000 1.350 388 I CB 0.696 38.704 38.000 0.013 0.000 1.409 388 I HN 0.145 nan 8.210 nan 0.000 0.507 389 D N 6.555 126.959 120.400 0.005 0.000 2.385 389 D HA 0.035 4.675 4.640 0.000 0.000 0.260 389 D C 1.114 177.416 176.300 0.003 0.000 1.326 389 D CA 0.047 54.048 54.000 0.003 0.000 1.023 389 D CB 1.083 41.885 40.800 0.003 0.000 1.083 389 D HN 0.726 nan 8.370 nan 0.000 0.517 390 A N 3.247 126.067 122.820 0.001 0.000 2.139 390 A HA -0.207 4.113 4.320 0.000 0.000 0.221 390 A C 2.034 179.617 177.584 -0.002 0.000 1.159 390 A CA 1.981 54.018 52.037 -0.000 0.000 0.662 390 A CB -0.514 18.484 19.000 -0.003 0.000 0.796 390 A HN 0.656 nan 8.150 nan 0.000 0.463 391 T N -3.313 111.239 114.554 -0.002 0.000 3.088 391 T HA 0.175 4.525 4.350 0.000 0.000 0.259 391 T C 0.849 175.549 174.700 -0.001 0.000 1.122 391 T CA 0.737 62.836 62.100 -0.002 0.000 1.095 391 T CB -0.179 68.688 68.868 -0.002 0.000 0.930 391 T HN 0.288 nan 8.240 nan 0.000 0.508 392 S N 2.158 117.859 115.700 0.001 0.000 2.420 392 S HA 0.420 4.890 4.470 0.000 0.000 0.313 392 S C -2.104 172.499 174.600 0.004 0.000 1.079 392 S CA -1.694 56.508 58.200 0.003 0.000 1.104 392 S CB 1.369 64.571 63.200 0.003 0.000 0.969 392 S HN -0.040 nan 8.310 nan 0.000 0.471 393 P HA 0.048 nan 4.420 nan 0.000 0.222 393 P C 0.906 178.210 177.300 0.007 0.000 1.147 393 P CA 0.686 63.789 63.100 0.005 0.000 0.790 393 P CB 0.177 31.880 31.700 0.005 0.000 0.780 394 A N -0.757 122.067 122.820 0.006 0.000 2.178 394 A HA 0.267 4.587 4.320 0.000 0.000 0.211 394 A C 2.067 179.655 177.584 0.008 0.000 1.157 394 A CA 1.162 53.203 52.037 0.007 0.000 0.780 394 A CB -0.951 18.052 19.000 0.006 0.000 0.828 394 A HN 0.172 nan 8.150 nan 0.000 0.476 395 A N -0.449 122.375 122.820 0.008 0.000 1.911 395 A HA 0.185 4.505 4.320 0.000 0.000 0.212 395 A C 2.054 179.645 177.584 0.011 0.000 1.189 395 A CA 1.371 53.413 52.037 0.009 0.000 0.639 395 A CB -0.597 18.408 19.000 0.007 0.000 0.839 395 A HN 0.326 nan 8.150 nan 0.000 0.449 396 V N 0.319 120.240 119.914 0.011 0.000 2.323 396 V HA -0.160 3.960 4.120 0.000 0.000 0.244 396 V C 2.306 178.410 176.094 0.017 0.000 1.041 396 V CA 1.647 63.956 62.300 0.014 0.000 1.025 396 V CB -0.919 30.912 31.823 0.013 0.000 0.656 396 V HN 0.509 nan 8.190 nan 0.000 0.451 397 L N 0.555 121.787 121.223 0.015 0.000 2.552 397 L HA 0.246 4.586 4.340 0.000 0.000 0.227 397 L C 1.363 178.242 176.870 0.014 0.000 1.146 397 L CA 0.858 55.707 54.840 0.015 0.000 0.858 397 L CB -0.376 41.691 42.059 0.013 0.000 0.969 397 L HN 0.436 nan 8.230 nan 0.000 0.451 398 G N -0.268 108.540 108.800 0.013 0.000 4.465 398 G HA2 0.309 4.269 3.960 0.000 0.000 0.330 398 G HA3 0.309 4.269 3.960 0.000 0.000 0.330 398 G C -0.705 174.203 174.900 0.013 0.000 1.475 398 G CA -0.284 44.823 45.100 0.012 0.000 0.955 398 G HN -0.070 nan 8.290 nan 0.000 0.516 399 N N -0.358 118.352 118.700 0.016 0.000 3.229 399 N HA 0.533 5.273 4.740 0.000 0.000 0.315 399 N C -0.652 174.869 175.510 0.019 0.000 1.520 399 N CA -0.327 52.733 53.050 0.017 0.000 0.769 399 N CB 1.997 40.495 38.487 0.020 0.000 1.766 399 N HN 0.076 nan 8.380 nan 0.000 0.618 400 T N 0.401 114.967 114.554 0.020 0.000 2.907 400 T HA 0.124 4.474 4.350 0.000 0.000 0.284 400 T C 1.350 176.067 174.700 0.028 0.000 1.004 400 T CA -0.356 61.757 62.100 0.022 0.000 1.063 400 T CB 1.590 70.469 68.868 0.019 0.000 0.992 400 T HN 0.538 nan 8.240 nan 0.000 0.483 401 E N 1.573 121.790 120.200 0.029 0.000 2.114 401 E HA -0.209 4.141 4.350 0.000 0.000 0.199 401 E C 1.511 178.137 176.600 0.044 0.000 1.008 401 E CA 1.771 58.194 56.400 0.038 0.000 0.810 401 E CB -0.003 29.717 29.700 0.034 0.000 0.739 401 E HN 0.754 nan 8.360 nan 0.000 0.456 402 T N -1.184 113.393 114.554 0.038 0.000 3.278 402 T HA 0.240 4.590 4.350 0.000 0.000 0.251 402 T C 0.200 174.924 174.700 0.040 0.000 1.039 402 T CA -0.005 62.119 62.100 0.040 0.000 0.935 402 T CB -0.251 68.636 68.868 0.033 0.000 1.034 402 T HN 0.107 nan 8.240 nan 0.000 0.575 403 V N -1.993 117.945 119.914 0.040 0.000 3.130 403 V HA 0.994 5.115 4.120 0.000 0.000 0.310 403 V C -0.369 175.749 176.094 0.040 0.000 1.158 403 V CA -0.500 61.822 62.300 0.037 0.000 1.029 403 V CB 1.640 33.480 31.823 0.028 0.000 1.057 403 V HN 0.566 nan 8.190 nan 0.000 0.436 404 T N -1.392 113.183 114.554 0.035 0.000 2.671 404 T HA 0.841 5.191 4.350 0.000 0.000 0.300 404 T C -0.024 174.691 174.700 0.024 0.000 1.238 404 T CA -0.376 61.746 62.100 0.035 0.000 1.020 404 T CB 1.173 70.068 68.868 0.045 0.000 1.503 404 T HN 2.131 nan 8.240 nan 0.000 0.497 405 A N 1.399 124.232 122.820 0.021 0.000 2.450 405 A HA 0.317 4.637 4.320 0.000 0.000 0.255 405 A C 1.561 179.149 177.584 0.008 0.000 1.096 405 A CA -0.109 51.936 52.037 0.013 0.000 0.778 405 A CB -0.615 18.391 19.000 0.010 0.000 1.031 405 A HN 0.935 nan 8.150 nan 0.000 0.494 406 N N 1.973 120.674 118.700 0.003 0.000 2.405 406 N HA -0.205 4.535 4.740 0.000 0.000 0.189 406 N C 0.804 176.311 175.510 -0.005 0.000 1.021 406 N CA 1.669 54.718 53.050 -0.002 0.000 0.891 406 N CB -0.463 38.023 38.487 -0.002 0.000 0.955 406 N HN 0.564 nan 8.380 nan 0.000 0.443 407 T N 0.706 115.259 114.554 -0.002 0.000 2.977 407 T HA 0.021 4.371 4.350 0.000 0.000 0.271 407 T C 2.037 176.737 174.700 -0.001 0.000 1.105 407 T CA 0.864 62.962 62.100 -0.003 0.000 1.116 407 T CB -0.261 68.604 68.868 -0.005 0.000 0.878 407 T HN 0.522 nan 8.240 nan 0.000 0.509 408 A N 1.256 124.076 122.820 -0.001 0.000 2.194 408 A HA -0.119 4.202 4.320 0.000 0.000 0.220 408 A C 2.332 179.899 177.584 -0.027 0.000 1.162 408 A CA 1.536 53.571 52.037 -0.004 0.000 0.674 408 A CB -0.968 18.027 19.000 -0.008 0.000 0.789 408 A HN 0.465 nan 8.150 nan 0.000 0.470 409 T N 0.134 114.671 114.554 -0.029 0.000 3.072 409 T HA 0.063 4.413 4.350 0.000 0.000 0.266 409 T C 1.361 176.050 174.700 -0.018 0.000 1.127 409 T CA 0.794 62.870 62.100 -0.040 0.000 1.107 409 T CB -0.209 68.640 68.868 -0.032 0.000 0.910 409 T HN 0.461 nan 8.240 nan 0.000 0.513 410 L N 0.164 121.389 121.223 0.003 0.000 2.529 410 L HA 0.281 4.621 4.340 0.000 0.000 0.223 410 L C 0.801 177.702 176.870 0.052 0.000 1.113 410 L CA 0.291 55.145 54.840 0.023 0.000 0.861 410 L CB -0.235 41.838 42.059 0.023 0.000 1.012 410 L HN 0.233 nan 8.230 nan 0.000 0.461 411 L N 1.374 122.633 121.223 0.059 0.000 2.511 411 L HA 0.014 4.355 4.340 0.000 0.000 0.239 411 L C 1.725 178.680 176.870 0.141 0.000 1.400 411 L CA -0.124 54.794 54.840 0.130 0.000 1.226 411 L CB -0.488 41.659 42.059 0.146 0.000 1.475 411 L HN 0.252 nan 8.230 nan 0.000 0.428 412 T N -3.220 111.403 114.554 0.115 0.000 3.014 412 T HA 0.092 4.442 4.350 0.000 0.000 0.263 412 T C 0.959 175.752 174.700 0.154 0.000 1.078 412 T CA 0.343 62.505 62.100 0.103 0.000 1.135 412 T CB 0.205 69.110 68.868 0.062 0.000 0.895 412 T HN 0.380 nan 8.240 nan 0.000 0.480 413 A N 1.776 124.709 122.820 0.188 0.000 2.279 413 A HA 0.653 4.973 4.320 0.000 0.000 0.306 413 A C -0.235 177.483 177.584 0.223 0.000 1.300 413 A CA -0.690 51.459 52.037 0.187 0.000 0.925 413 A CB -0.057 19.049 19.000 0.175 0.000 1.152 413 A HN 0.594 nan 8.150 nan 0.000 0.544 414 L N 3.795 125.129 121.223 0.184 0.000 2.276 414 L HA 0.323 4.663 4.340 0.000 0.000 0.286 414 L C -0.747 176.160 176.870 0.062 0.000 1.061 414 L CA -0.483 54.416 54.840 0.098 0.000 0.807 414 L CB 0.694 42.819 42.059 0.111 0.000 1.177 414 L HN 0.673 nan 8.230 nan 0.000 0.429 415 N N 6.776 125.507 118.700 0.052 0.000 2.442 415 N HA 0.465 5.205 4.740 0.000 0.000 0.274 415 N C -1.013 174.503 175.510 0.010 0.000 1.002 415 N CA -0.297 52.819 53.050 0.110 0.000 0.910 415 N CB 2.322 40.888 38.487 0.132 0.000 1.244 415 N HN 0.478 nan 8.380 nan 0.000 0.492 416 I N 2.808 123.360 120.570 -0.029 0.000 2.378 416 I HA 0.347 4.517 4.170 0.000 0.000 0.291 416 I C -0.795 175.362 176.117 0.068 0.000 0.992 416 I CA -0.703 60.663 61.300 0.110 0.000 1.154 416 I CB 0.866 38.959 38.000 0.154 0.000 1.315 416 I HN 0.303 nan 8.210 nan 0.000 0.448 417 Y N 4.273 124.790 120.300 0.363 0.000 2.446 417 Y HA 0.746 5.296 4.550 0.000 0.000 0.338 417 Y C 0.188 175.958 175.900 -0.217 0.000 1.055 417 Y CA -0.934 57.238 58.100 0.119 0.000 1.101 417 Y CB 2.103 40.621 38.460 0.097 0.000 1.221 417 Y HN 0.553 nan 8.280 nan 0.000 0.460 418 A N 2.792 125.353 122.820 -0.431 0.000 2.375 418 A HA 0.662 4.982 4.320 0.000 0.000 0.295 418 A C -1.377 175.857 177.584 -0.584 0.000 1.066 418 A CA -0.923 50.650 52.037 -0.773 0.000 0.722 418 A CB 1.144 19.089 19.000 -1.758 0.000 1.206 418 A HN 0.574 nan 8.150 nan 0.000 0.435 419 K N 2.650 122.648 120.400 -0.671 0.000 2.240 419 K HA 0.390 4.710 4.320 0.000 0.000 0.271 419 K C -0.027 176.270 176.600 -0.505 0.000 1.018 419 K CA -0.245 55.669 56.287 -0.621 0.000 0.874 419 K CB 0.471 32.462 32.500 -0.847 0.000 1.098 419 K HN 0.906 nan 8.250 nan 0.000 0.458 420 N N 2.012 120.497 118.700 -0.358 0.000 2.653 420 N HA 0.299 5.039 4.740 0.000 0.000 0.294 420 N C -1.031 174.283 175.510 -0.327 0.000 1.305 420 N CA -0.593 52.297 53.050 -0.266 0.000 0.827 420 N CB 0.760 39.204 38.487 -0.071 0.000 1.415 420 N HN 0.221 nan 8.380 nan 0.000 0.546 421 Y N -0.813 119.454 120.300 -0.056 0.000 2.446 421 Y HA 0.509 5.059 4.550 0.000 0.000 0.338 421 Y C 0.362 176.195 175.900 -0.112 0.000 1.055 421 Y CA -0.543 57.524 58.100 -0.055 0.000 1.101 421 Y CB 1.549 40.002 38.460 -0.012 0.000 1.221 421 Y HN 0.586 nan 8.280 nan 0.000 0.460 422 N N -0.195 118.563 118.700 0.097 0.000 2.934 422 N HA 0.557 5.297 4.740 0.000 0.000 0.253 422 N C -2.203 173.345 175.510 0.063 0.000 1.466 422 N CA -0.378 52.687 53.050 0.025 0.000 0.858 422 N CB 2.359 40.771 38.487 -0.125 0.000 1.459 422 N HN 0.315 nan 8.380 nan 0.000 0.532 423 V N 1.805 121.762 119.914 0.071 0.000 2.495 423 V HA 0.499 4.619 4.120 0.000 0.000 0.298 423 V C -0.043 176.033 176.094 -0.030 0.000 1.031 423 V CA -0.743 61.575 62.300 0.029 0.000 0.871 423 V CB 1.752 33.608 31.823 0.055 0.000 0.988 423 V HN 0.489 nan 8.190 nan 0.000 0.432 424 L N 6.802 128.015 121.223 -0.016 0.000 2.277 424 L HA 0.600 4.940 4.340 0.000 0.000 0.284 424 L C 0.139 177.067 176.870 0.097 0.000 1.028 424 L CA -0.506 54.323 54.840 -0.019 0.000 0.835 424 L CB 0.665 42.651 42.059 -0.121 0.000 1.215 424 L HN 0.769 nan 8.230 nan 0.000 0.425 425 R N 5.026 125.561 120.500 0.058 0.000 2.393 425 R HA 0.684 5.024 4.340 0.000 0.000 0.310 425 R C -1.274 175.094 176.300 0.114 0.000 0.968 425 R CA -0.738 55.417 56.100 0.091 0.000 0.867 425 R CB 1.733 32.045 30.300 0.020 0.000 1.124 425 R HN 0.464 nan 8.270 nan 0.000 0.450 426 I N 3.791 124.467 120.570 0.177 0.000 2.498 426 I HA 0.505 4.675 4.170 0.000 0.000 0.290 426 I C -0.315 175.872 176.117 0.117 0.000 1.032 426 I CA -0.746 60.664 61.300 0.184 0.000 1.073 426 I CB 2.049 40.218 38.000 0.282 0.000 1.251 426 I HN 0.615 nan 8.210 nan 0.000 0.426 427 M N 3.140 122.789 119.600 0.082 0.000 2.694 427 M HA 0.213 4.693 4.480 0.000 0.000 0.276 427 M C -0.413 175.917 176.300 0.050 0.000 1.167 427 M CA -0.269 55.046 55.300 0.024 0.000 0.849 427 M CB 2.253 34.839 32.600 -0.023 0.000 1.705 427 M HN 0.549 nan 8.290 nan 0.000 0.504 428 S N 1.295 117.019 115.700 0.041 0.000 3.581 428 S HA -0.169 4.301 4.470 0.000 0.000 0.354 428 S C 0.729 175.417 174.600 0.147 0.000 1.059 428 S CA 1.617 59.871 58.200 0.091 0.000 1.060 428 S CB -1.979 61.270 63.200 0.082 0.000 0.908 428 S HN 1.659 nan 8.310 nan 0.000 0.475 429 G N -0.667 108.153 108.800 0.032 0.000 2.168 429 G HA2 -0.332 3.628 3.960 0.000 0.000 0.263 429 G HA3 -0.332 3.628 3.960 0.000 0.000 0.263 429 G C -0.105 174.781 174.900 -0.025 0.000 0.977 429 G CA 0.872 45.907 45.100 -0.107 0.000 0.659 429 G HN 0.626 nan 8.290 nan 0.000 0.533 430 M N -0.469 119.167 119.600 0.060 0.000 2.591 430 M HA 0.639 5.119 4.480 0.000 0.000 0.306 430 M C 0.297 176.768 176.300 0.285 0.000 1.190 430 M CA -0.215 55.154 55.300 0.116 0.000 0.889 430 M CB 2.550 35.140 32.600 -0.017 0.000 1.728 430 M HN 0.302 nan 8.290 nan 0.000 0.458 431 G N -0.102 108.983 108.800 0.475 0.000 2.524 431 G HA2 0.857 4.817 3.960 0.000 0.000 0.310 431 G HA3 0.857 4.817 3.960 0.000 0.000 0.310 431 G C -1.335 173.607 174.900 0.071 0.000 1.279 431 G CA -0.773 44.437 45.100 0.184 0.000 0.974 431 G HN 0.921 nan 8.290 nan 0.000 0.484 432 G N -0.266 108.550 108.800 0.026 0.000 2.703 432 G HA2 0.506 4.466 3.960 0.000 0.000 0.294 432 G HA3 0.506 4.466 3.960 0.000 0.000 0.294 432 G C -1.019 173.855 174.900 -0.042 0.000 1.451 432 G CA -0.854 44.234 45.100 -0.020 0.000 0.869 432 G HN 0.661 nan 8.290 nan 0.000 0.516 433 L N 1.618 122.805 121.223 -0.060 0.000 2.380 433 L HA 0.358 4.698 4.340 0.000 0.000 0.273 433 L C 1.917 178.706 176.870 -0.136 0.000 1.138 433 L CA -0.320 54.472 54.840 -0.079 0.000 0.832 433 L CB 1.576 43.603 42.059 -0.054 0.000 1.124 433 L HN 0.799 nan 8.230 nan 0.000 0.454 434 A N 3.868 126.551 122.820 -0.227 0.000 1.883 434 A HA -0.142 4.178 4.320 0.000 0.000 0.217 434 A C 0.403 177.537 177.584 -0.749 0.000 1.186 434 A CA 1.346 53.062 52.037 -0.536 0.000 0.624 434 A CB -0.319 18.254 19.000 -0.712 0.000 0.822 434 A HN 0.608 nan 8.150 nan 0.000 0.444 435 Y N -1.877 118.448 120.300 0.042 0.000 2.334 435 Y HA 0.535 5.085 4.550 -0.000 0.000 0.336 435 Y C 1.161 177.147 175.900 0.143 0.000 0.960 435 Y CA -0.442 57.727 58.100 0.114 0.000 1.164 435 Y CB 1.314 39.896 38.460 0.205 0.000 1.155 435 Y HN 0.177 nan 8.280 nan 0.000 0.478 436 A N 2.543 125.480 122.820 0.196 0.000 2.245 436 A HA -0.143 4.177 4.320 0.000 0.000 0.217 436 A C 0.772 178.467 177.584 0.185 0.000 1.171 436 A CA 0.867 52.988 52.037 0.140 0.000 0.688 436 A CB -0.792 18.261 19.000 0.087 0.000 0.781 436 A HN 0.727 nan 8.150 nan 0.000 0.479 437 N N 0.000 118.890 118.700 0.317 0.000 1.763 437 N HA 0.000 4.740 4.740 0.000 0.000 0.220 437 N CA 0.000 53.219 53.050 0.282 0.000 0.885 437 N CB 0.000 38.405 38.487 -0.137 0.000 1.341 437 N HN 0.000 nan 8.380 nan 0.000 0.667