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 3k1j_1_A DATA FIRST_RESID 18 DATA SEQUENCE GESLELGIEF TTTEEIEVPE KLIDQVIGQE HAVEVIKTAA NQKRHVLLIG DATA SEQUENCE EPGTGKSMLG QAMAELLPTE TLEDILVFPN PEDENMPRIK TVPAcQGRRI DATA SEQUENCE VEKYREKAKS QESXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XVLVPKLLVD NcGRTKAPFI DATGAHAGAL LGDVRHDPFX DATA SEQUENCE XXXLGTPAHE RVEPGMIHRA HKGVLFIDEI ATLSLKMQQS LLTAMQEKKF DATA SEQUENCE PITGQSEMSS GAMVRTEPVP CDFVLVAAGN LDTVDKMHPA LRSRIRGYGY DATA SEQUENCE EVYMRTTMPD TIENRRKLVQ FVAQEVKRDG KIPHFTKEAV EEIVREAQKR DATA SEQUENCE AGRKGHLTLR LRDLGGIVRA AGDIAVKKGK KYVEREDVIE AVKMAKPLEK DATA SEQUENCE QLADWYIERK KEYQVIKTEG SEIGRVNGLA VIGEQSGIVL PIEAVVAPAA DATA SEQUENCE SKEEGKIIVT GKLGEIAKEA VQNVSAIIKR YKGEDISRYD IHVQFLQTYE DATA SEQUENCE GVEGDAASIS VATAVISALE GIPIRQDVAM TGSLSVRGEV LPIGGATPAI DATA SEQUENCE EAAIEAGIKM VIIPKSNEKD VFLSKDKAEK IQIFPVETID EVLEIALEES DATA SEQUENCE EKKRELLRRI RETLPLSL 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 18 G C 0.000 174.895 174.900 -0.009 0.000 0.946 18 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 19 E N -0.058 120.137 120.200 -0.008 0.000 2.220 19 E HA 0.656 5.006 4.350 0.000 0.000 0.256 19 E C -0.187 176.411 176.600 -0.003 0.000 0.881 19 E CA -0.541 55.858 56.400 -0.001 0.000 0.766 19 E CB 1.265 30.968 29.700 0.005 0.000 1.187 19 E HN 0.839 nan 8.360 nan 0.000 0.419 20 S N 3.752 119.450 115.700 -0.003 0.000 2.705 20 S HA 0.683 5.153 4.470 0.000 0.000 0.280 20 S C -0.982 173.622 174.600 0.006 0.000 1.174 20 S CA -0.916 57.281 58.200 -0.005 0.000 0.823 20 S CB 1.198 64.383 63.200 -0.026 0.000 1.162 20 S HN 0.453 nan 8.310 nan 0.000 0.487 21 L N 0.673 121.901 121.223 0.009 0.000 2.371 21 L HA 0.636 4.976 4.340 0.000 0.000 0.262 21 L C -0.894 175.988 176.870 0.020 0.000 1.006 21 L CA -0.788 54.064 54.840 0.021 0.000 0.818 21 L CB 2.141 44.220 42.059 0.033 0.000 1.354 21 L HN 0.858 nan 8.230 nan 0.000 0.415 22 E N 1.843 122.057 120.200 0.023 0.000 2.180 22 E HA 0.206 4.556 4.350 0.000 0.000 0.283 22 E C -0.252 176.373 176.600 0.042 0.000 1.061 22 E CA 0.284 56.699 56.400 0.025 0.000 0.861 22 E CB 0.668 30.379 29.700 0.019 0.000 1.056 22 E HN 0.476 nan 8.360 nan 0.000 0.407 23 L N 3.722 124.985 121.223 0.066 0.000 2.693 23 L HA 0.342 4.682 4.340 0.000 0.000 0.235 23 L C 1.316 178.237 176.870 0.084 0.000 1.127 23 L CA 0.172 55.070 54.840 0.096 0.000 0.914 23 L CB 0.042 42.213 42.059 0.186 0.000 1.193 23 L HN 0.884 nan 8.230 nan 0.000 0.502 24 G N 1.609 110.447 108.800 0.064 0.000 2.148 24 G HA2 -0.308 3.652 3.960 0.000 0.000 0.254 24 G HA3 -0.308 3.652 3.960 0.000 0.000 0.254 24 G C -0.051 174.885 174.900 0.061 0.000 0.981 24 G CA 0.651 45.779 45.100 0.047 0.000 0.670 24 G HN 0.377 nan 8.290 nan 0.000 0.528 25 I N -1.043 119.593 120.570 0.110 0.000 2.785 25 I HA 0.459 4.629 4.170 0.000 0.000 0.293 25 I C -1.591 174.671 176.117 0.241 0.000 1.446 25 I CA -1.009 60.378 61.300 0.144 0.000 1.028 25 I CB 1.565 39.633 38.000 0.113 0.000 1.349 25 I HN -0.081 nan 8.210 nan 0.000 0.438 26 E N 7.123 127.435 120.200 0.186 0.000 2.156 26 E HA 0.570 4.920 4.350 0.000 0.000 0.279 26 E C -1.331 175.408 176.600 0.231 0.000 0.965 26 E CA -0.172 56.303 56.400 0.124 0.000 0.789 26 E CB 1.783 31.507 29.700 0.040 0.000 1.098 26 E HN 0.478 nan 8.360 nan 0.000 0.397 27 F N -1.799 118.133 119.950 -0.030 0.000 2.773 27 F HA 0.452 4.979 4.527 0.000 0.000 0.314 27 F C 0.372 176.138 175.800 -0.056 0.000 1.160 27 F CA -0.883 57.090 58.000 -0.045 0.000 0.920 27 F CB 0.891 39.863 39.000 -0.047 0.000 1.323 27 F HN 0.059 nan 8.300 nan 0.000 0.457 28 T N -0.521 114.031 114.554 -0.004 0.000 2.988 28 T HA 0.220 4.570 4.350 0.000 0.000 0.240 28 T C 0.465 175.119 174.700 -0.077 0.000 1.014 28 T CA 1.384 63.404 62.100 -0.133 0.000 1.155 28 T CB 0.020 68.824 68.868 -0.107 0.000 0.872 28 T HN 0.947 nan 8.240 nan 0.000 0.440 29 T N -0.231 114.372 114.554 0.080 0.000 2.883 29 T HA 0.386 4.736 4.350 0.000 0.000 0.296 29 T C 1.083 175.896 174.700 0.188 0.000 1.117 29 T CA -0.132 62.017 62.100 0.081 0.000 1.006 29 T CB 1.525 70.214 68.868 -0.298 0.000 1.191 29 T HN 0.085 nan 8.240 nan 0.000 0.508 30 T N -1.903 112.735 114.554 0.140 0.000 3.098 30 T HA -0.027 4.323 4.350 0.000 0.000 0.266 30 T C 1.337 175.891 174.700 -0.243 0.000 1.145 30 T CA 1.241 63.303 62.100 -0.064 0.000 1.092 30 T CB -0.533 68.365 68.868 0.050 0.000 0.908 30 T HN 0.836 nan 8.240 nan 0.000 0.526 31 E N 1.580 121.479 120.200 -0.502 0.000 2.268 31 E HA -0.160 4.191 4.350 0.000 0.000 0.195 31 E C 1.775 178.183 176.600 -0.321 0.000 0.995 31 E CA 0.963 56.873 56.400 -0.817 0.000 0.836 31 E CB -0.106 29.152 29.700 -0.737 0.000 0.763 31 E HN 0.727 nan 8.360 nan 0.000 0.491 32 E N 0.014 120.097 120.200 -0.194 0.000 2.478 32 E HA 0.020 4.371 4.350 0.000 0.000 0.194 32 E C -0.016 176.504 176.600 -0.133 0.000 1.045 32 E CA -0.170 56.163 56.400 -0.111 0.000 0.868 32 E CB 0.441 30.126 29.700 -0.026 0.000 0.885 32 E HN 0.243 nan 8.360 nan 0.000 0.505 33 I N 2.222 122.672 120.570 -0.200 0.000 2.395 33 I HA 0.070 4.241 4.170 0.000 0.000 0.289 33 I C 0.587 176.617 176.117 -0.145 0.000 1.023 33 I CA -0.298 60.872 61.300 -0.216 0.000 1.350 33 I CB 0.761 38.563 38.000 -0.330 0.000 1.409 33 I HN 0.066 nan 8.210 nan 0.000 0.507 34 E N 5.475 125.606 120.200 -0.115 0.000 2.360 34 E HA 0.263 4.614 4.350 0.000 0.000 0.269 34 E C -1.285 175.267 176.600 -0.081 0.000 1.022 34 E CA -0.355 55.995 56.400 -0.082 0.000 0.887 34 E CB 1.094 30.755 29.700 -0.065 0.000 0.990 34 E HN 0.361 nan 8.360 nan 0.000 0.426 35 V N 6.920 126.794 119.914 -0.066 0.000 2.357 35 V HA 0.267 4.387 4.120 0.000 0.000 0.284 35 V C -2.092 173.970 176.094 -0.053 0.000 1.018 35 V CA -1.798 60.463 62.300 -0.065 0.000 0.841 35 V CB 1.139 32.924 31.823 -0.063 0.000 0.991 35 V HN 0.804 nan 8.190 nan 0.000 0.437 36 P HA 0.014 nan 4.420 nan 0.000 0.265 36 P C 0.922 178.196 177.300 -0.043 0.000 1.187 36 P CA 0.228 63.302 63.100 -0.043 0.000 0.766 36 P CB 0.831 32.506 31.700 -0.041 0.000 0.820 37 E N 3.086 123.264 120.200 -0.038 0.000 2.077 37 E HA -0.155 4.196 4.350 0.000 0.000 0.193 37 E C 0.214 176.789 176.600 -0.041 0.000 0.989 37 E CA 0.930 57.308 56.400 -0.036 0.000 0.800 37 E CB 0.130 29.813 29.700 -0.029 0.000 0.746 37 E HN 0.447 nan 8.360 nan 0.000 0.452 38 K N -0.047 120.329 120.400 -0.041 0.000 2.123 38 K HA 0.146 4.466 4.320 0.000 0.000 0.259 38 K C 0.772 177.340 176.600 -0.055 0.000 0.960 38 K CA -0.674 55.586 56.287 -0.046 0.000 0.872 38 K CB 1.674 34.151 32.500 -0.039 0.000 1.079 38 K HN -0.087 nan 8.250 nan 0.000 0.440 39 L N 2.164 123.346 121.223 -0.068 0.000 2.042 39 L HA -0.168 4.172 4.340 0.000 0.000 0.210 39 L C 2.087 178.915 176.870 -0.070 0.000 1.076 39 L CA 1.321 56.112 54.840 -0.082 0.000 0.749 39 L CB -0.867 41.123 42.059 -0.115 0.000 0.893 39 L HN 0.918 nan 8.230 nan 0.000 0.432 40 I N -0.298 120.234 120.570 -0.063 0.000 2.335 40 I HA -0.282 3.888 4.170 0.000 0.000 0.251 40 I C 1.777 177.867 176.117 -0.045 0.000 1.129 40 I CA 1.537 62.805 61.300 -0.054 0.000 1.402 40 I CB -0.461 37.511 38.000 -0.047 0.000 1.069 40 I HN 0.308 nan 8.210 nan 0.000 0.424 41 D N -0.400 119.975 120.400 -0.042 0.000 2.347 41 D HA -0.066 4.574 4.640 0.000 0.000 0.213 41 D C 1.888 178.169 176.300 -0.032 0.000 0.985 41 D CA 0.522 54.501 54.000 -0.036 0.000 0.879 41 D CB 0.047 40.827 40.800 -0.034 0.000 0.919 41 D HN 0.550 nan 8.370 nan 0.000 0.526 42 Q N 0.100 119.879 119.800 -0.035 0.000 2.398 42 Q HA 0.068 4.408 4.340 0.000 0.000 0.204 42 Q C 0.386 176.385 176.000 -0.002 0.000 0.932 42 Q CA 0.077 55.866 55.803 -0.023 0.000 0.916 42 Q CB 1.021 29.736 28.738 -0.039 0.000 1.024 42 Q HN 0.035 nan 8.270 nan 0.000 0.504 43 V N 2.296 122.198 119.914 -0.020 0.000 2.485 43 V HA 0.021 4.141 4.120 0.000 0.000 0.287 43 V C 0.149 176.233 176.094 -0.017 0.000 1.022 43 V CA 0.545 62.834 62.300 -0.019 0.000 1.067 43 V CB 0.196 31.996 31.823 -0.038 0.000 0.967 43 V HN 0.157 nan 8.190 nan 0.000 0.479 44 I N 3.875 124.434 120.570 -0.018 0.000 2.412 44 I HA 0.583 4.753 4.170 0.000 0.000 0.296 44 I C 1.296 177.379 176.117 -0.058 0.000 0.987 44 I CA 0.182 61.459 61.300 -0.038 0.000 1.180 44 I CB 1.525 39.495 38.000 -0.050 0.000 1.340 44 I HN 0.799 nan 8.210 nan 0.000 0.455 45 G N 3.961 112.732 108.800 -0.048 0.000 2.196 45 G HA2 -0.255 3.705 3.960 0.000 0.000 0.268 45 G HA3 -0.255 3.705 3.960 0.000 0.000 0.268 45 G C 0.518 175.400 174.900 -0.030 0.000 0.975 45 G CA -0.012 45.062 45.100 -0.043 0.000 0.648 45 G HN 0.589 nan 8.290 nan 0.000 0.538 46 Q N -0.014 119.768 119.800 -0.030 0.000 2.553 46 Q HA 0.361 4.701 4.340 0.000 0.000 0.395 46 Q C 1.285 177.281 176.000 -0.007 0.000 0.971 46 Q CA -0.061 55.730 55.803 -0.019 0.000 1.090 46 Q CB 0.619 29.336 28.738 -0.035 0.000 1.328 46 Q HN 0.607 nan 8.270 nan 0.000 0.413 47 E N 0.244 120.449 120.200 0.008 0.000 2.108 47 E HA -0.254 4.097 4.350 0.000 0.000 0.203 47 E C 1.725 178.348 176.600 0.038 0.000 1.022 47 E CA 1.563 57.972 56.400 0.015 0.000 0.823 47 E CB -0.133 29.581 29.700 0.023 0.000 0.744 47 E HN 0.544 nan 8.360 nan 0.000 0.456 48 H N -0.473 118.582 119.070 -0.025 0.000 2.326 48 H HA -0.034 4.522 4.556 0.000 0.000 0.301 48 H C 1.993 177.299 175.328 -0.037 0.000 1.081 48 H CA 1.389 57.422 56.048 -0.026 0.000 1.334 48 H CB 0.016 29.774 29.762 -0.007 0.000 1.385 48 H HN 0.232 nan 8.280 nan 0.000 0.504 49 A N 0.685 123.391 122.820 -0.189 0.000 1.940 49 A HA -0.116 4.204 4.320 0.000 0.000 0.219 49 A C 2.759 180.235 177.584 -0.180 0.000 1.176 49 A CA 1.543 53.446 52.037 -0.224 0.000 0.631 49 A CB -0.906 18.042 19.000 -0.086 0.000 0.814 49 A HN 0.335 nan 8.150 nan 0.000 0.446 50 V N -0.284 119.560 119.914 -0.117 0.000 2.358 50 V HA -0.210 3.910 4.120 0.000 0.000 0.246 50 V C 2.599 178.625 176.094 -0.114 0.000 1.047 50 V CA 2.389 64.634 62.300 -0.092 0.000 1.035 50 V CB -0.554 31.234 31.823 -0.059 0.000 0.658 50 V HN 0.642 nan 8.190 nan 0.000 0.452 51 E N -0.049 120.073 120.200 -0.130 0.000 2.106 51 E HA -0.144 4.206 4.350 0.000 0.000 0.192 51 E C 2.065 178.531 176.600 -0.224 0.000 0.984 51 E CA 1.163 57.483 56.400 -0.133 0.000 0.806 51 E CB -0.297 29.355 29.700 -0.080 0.000 0.750 51 E HN 0.371 nan 8.360 nan 0.000 0.458 52 V N 0.789 120.499 119.914 -0.340 0.000 2.295 52 V HA -0.239 3.881 4.120 0.000 0.000 0.246 52 V C 2.214 178.139 176.094 -0.282 0.000 1.049 52 V CA 1.329 63.354 62.300 -0.460 0.000 1.024 52 V CB -0.401 31.123 31.823 -0.499 0.000 0.648 52 V HN 0.322 nan 8.190 nan 0.000 0.447 53 I N 0.079 120.547 120.570 -0.169 0.000 2.208 53 I HA -0.235 3.935 4.170 0.000 0.000 0.245 53 I C 2.403 178.480 176.117 -0.067 0.000 1.097 53 I CA 1.759 63.011 61.300 -0.079 0.000 1.363 53 I CB -1.120 36.849 38.000 -0.051 0.000 1.051 53 I HN 0.386 nan 8.210 nan 0.000 0.413 54 K N 0.002 120.352 120.400 -0.084 0.000 2.026 54 K HA -0.123 4.197 4.320 0.000 0.000 0.208 54 K C 2.086 178.651 176.600 -0.058 0.000 1.048 54 K CA 1.783 58.034 56.287 -0.060 0.000 0.929 54 K CB -0.285 32.179 32.500 -0.059 0.000 0.713 54 K HN 0.249 nan 8.250 nan 0.000 0.439 55 T N 0.946 115.440 114.554 -0.100 0.000 2.777 55 T HA -0.118 4.233 4.350 0.000 0.000 0.266 55 T C 1.960 176.648 174.700 -0.019 0.000 1.040 55 T CA 1.338 63.390 62.100 -0.079 0.000 1.141 55 T CB -0.210 68.557 68.868 -0.169 0.000 0.868 55 T HN 0.324 nan 8.240 nan 0.000 0.444 56 A N 1.249 124.050 122.820 -0.030 0.000 1.930 56 A HA 0.198 4.518 4.320 0.000 0.000 0.217 56 A C 2.584 180.193 177.584 0.042 0.000 1.175 56 A CA 1.738 53.815 52.037 0.067 0.000 0.627 56 A CB -0.934 18.121 19.000 0.092 0.000 0.815 56 A HN 0.499 nan 8.150 nan 0.000 0.443 57 A N 0.204 123.036 122.820 0.019 0.000 1.898 57 A HA -0.148 4.172 4.320 0.000 0.000 0.216 57 A C 1.972 179.563 177.584 0.012 0.000 1.181 57 A CA 1.619 53.667 52.037 0.019 0.000 0.620 57 A CB -0.514 18.492 19.000 0.011 0.000 0.819 57 A HN 0.533 nan 8.150 nan 0.000 0.442 58 N N -0.177 118.527 118.700 0.007 0.000 2.135 58 N HA -0.089 4.651 4.740 0.000 0.000 0.186 58 N C 1.442 176.960 175.510 0.014 0.000 1.027 58 N CA 1.104 54.159 53.050 0.007 0.000 0.849 58 N CB -0.284 38.205 38.487 0.004 0.000 1.002 58 N HN 0.417 nan 8.380 nan 0.000 0.425 59 Q N 0.937 120.754 119.800 0.028 0.000 2.403 59 Q HA 0.115 4.455 4.340 0.000 0.000 0.203 59 Q C -0.458 175.553 176.000 0.018 0.000 0.932 59 Q CA -0.032 55.792 55.803 0.036 0.000 0.945 59 Q CB 0.249 29.030 28.738 0.072 0.000 1.045 59 Q HN 0.290 nan 8.270 nan 0.000 0.511 60 K N 1.536 121.939 120.400 0.004 0.000 4.387 60 K HA -0.190 4.130 4.320 0.000 0.000 0.290 60 K C -0.634 175.911 176.600 -0.093 0.000 0.936 60 K CA 0.599 56.863 56.287 -0.038 0.000 0.890 60 K CB -0.655 31.813 32.500 -0.052 0.000 1.617 60 K HN 0.227 nan 8.250 nan 0.000 0.437 61 R N 0.825 121.296 120.500 -0.049 0.000 2.750 61 R HA 0.347 4.687 4.340 0.000 0.000 0.281 61 R C -0.281 175.991 176.300 -0.047 0.000 0.972 61 R CA -1.073 54.983 56.100 -0.074 0.000 0.912 61 R CB 1.197 31.562 30.300 0.108 0.000 1.187 61 R HN 0.308 nan 8.270 nan 0.000 0.464 62 H N -0.187 118.968 119.070 0.142 0.000 2.615 62 H HA 0.320 4.876 4.556 0.000 0.000 0.363 62 H C -0.185 175.244 175.328 0.168 0.000 1.148 62 H CA -0.228 55.909 56.048 0.149 0.000 1.401 62 H CB 1.044 30.884 29.762 0.130 0.000 1.461 62 H HN 0.063 nan 8.280 nan 0.000 0.588 63 V N 2.560 122.650 119.914 0.294 0.000 2.841 63 V HA 0.188 4.308 4.120 0.000 0.000 0.310 63 V C -1.064 175.135 176.094 0.177 0.000 1.090 63 V CA -0.853 61.587 62.300 0.232 0.000 0.930 63 V CB 2.299 34.246 31.823 0.206 0.000 1.014 63 V HN 0.408 nan 8.190 nan 0.000 0.425 64 L N 5.302 126.618 121.223 0.153 0.000 2.319 64 L HA 0.646 4.986 4.340 0.000 0.000 0.281 64 L C -1.074 175.871 176.870 0.126 0.000 1.005 64 L CA 0.024 54.931 54.840 0.112 0.000 0.828 64 L CB 1.209 43.323 42.059 0.091 0.000 1.227 64 L HN 0.569 nan 8.230 nan 0.000 0.415 65 L N 6.463 127.760 121.223 0.123 0.000 2.280 65 L HA 0.506 4.846 4.340 0.000 0.000 0.287 65 L C -0.687 176.262 176.870 0.133 0.000 1.023 65 L CA -0.524 54.398 54.840 0.136 0.000 0.819 65 L CB 1.364 43.519 42.059 0.159 0.000 1.212 65 L HN 0.456 nan 8.230 nan 0.000 0.420 66 I N 2.917 123.587 120.570 0.165 0.000 2.362 66 I HA 0.763 4.933 4.170 0.000 0.000 0.289 66 I C 0.533 176.795 176.117 0.242 0.000 0.994 66 I CA -0.169 61.249 61.300 0.196 0.000 1.158 66 I CB 1.204 39.332 38.000 0.215 0.000 1.315 66 I HN 0.708 nan 8.210 nan 0.000 0.451 67 G N 5.256 114.160 108.800 0.173 0.000 2.451 67 G HA2 0.295 4.255 3.960 0.000 0.000 0.292 67 G HA3 0.295 4.255 3.960 0.000 0.000 0.292 67 G C -1.218 173.737 174.900 0.091 0.000 1.427 67 G CA -0.755 44.412 45.100 0.111 0.000 0.792 67 G HN 0.461 nan 8.290 nan 0.000 0.498 68 E N 1.066 121.299 120.200 0.054 0.000 2.408 68 E HA 0.231 4.581 4.350 0.000 0.000 0.259 68 E C -1.918 174.709 176.600 0.045 0.000 1.110 68 E CA -1.017 55.413 56.400 0.050 0.000 0.929 68 E CB 0.811 30.529 29.700 0.028 0.000 0.971 68 E HN 0.265 nan 8.360 nan 0.000 0.438 69 P HA -0.005 nan 4.420 nan 0.000 0.272 69 P C 0.226 177.549 177.300 0.039 0.000 1.223 69 P CA 0.170 63.302 63.100 0.053 0.000 0.784 69 P CB 0.556 32.287 31.700 0.052 0.000 0.923 70 G N 1.077 109.903 108.800 0.043 0.000 2.225 70 G HA2 -0.225 3.735 3.960 0.000 0.000 0.264 70 G HA3 -0.225 3.735 3.960 0.000 0.000 0.264 70 G C 0.522 175.428 174.900 0.010 0.000 1.060 70 G CA 0.487 45.605 45.100 0.029 0.000 0.833 70 G HN 0.727 nan 8.290 nan 0.000 0.498 71 T N -1.258 113.301 114.554 0.008 0.000 3.084 71 T HA 0.490 4.840 4.350 0.000 0.000 0.270 71 T C 1.771 176.461 174.700 -0.018 0.000 1.008 71 T CA 1.668 63.757 62.100 -0.018 0.000 0.900 71 T CB -0.521 68.330 68.868 -0.028 0.000 1.084 71 T HN 2.146 nan 8.240 nan 0.000 0.538 72 G N 1.871 110.668 108.800 -0.005 0.000 2.131 72 G HA2 -0.211 3.749 3.960 0.000 0.000 0.223 72 G HA3 -0.211 3.749 3.960 0.000 0.000 0.223 72 G C 0.832 175.722 174.900 -0.016 0.000 0.990 72 G CA 0.478 45.566 45.100 -0.021 0.000 0.671 72 G HN 0.526 nan 8.290 nan 0.000 0.521 73 K N 0.355 120.778 120.400 0.039 0.000 2.002 73 K HA -0.012 4.308 4.320 0.000 0.000 0.209 73 K C 2.697 179.302 176.600 0.008 0.000 1.048 73 K CA 1.574 57.933 56.287 0.120 0.000 0.930 73 K CB -0.313 32.340 32.500 0.256 0.000 0.714 73 K HN 0.318 nan 8.250 nan 0.000 0.438 74 S N 1.094 116.674 115.700 -0.200 0.000 2.382 74 S HA -0.138 4.332 4.470 0.000 0.000 0.228 74 S C 2.008 176.282 174.600 -0.544 0.000 1.027 74 S CA 1.025 58.734 58.200 -0.819 0.000 0.991 74 S CB -0.118 62.737 63.200 -0.574 0.000 0.823 74 S HN 0.255 nan 8.310 nan 0.000 0.469 75 M N 0.528 119.943 119.600 -0.309 0.000 2.108 75 M HA -0.091 4.389 4.480 0.000 0.000 0.261 75 M C 1.869 178.024 176.300 -0.240 0.000 1.066 75 M CA 1.552 56.691 55.300 -0.268 0.000 1.107 75 M CB -0.275 32.236 32.600 -0.148 0.000 1.356 75 M HN 0.391 nan 8.290 nan 0.000 0.406 76 L N -0.666 120.465 121.223 -0.153 0.000 2.083 76 L HA -0.129 4.211 4.340 0.000 0.000 0.209 76 L C 2.591 179.419 176.870 -0.070 0.000 1.083 76 L CA 1.309 56.097 54.840 -0.085 0.000 0.752 76 L CB -1.191 40.856 42.059 -0.020 0.000 0.899 76 L HN 0.469 nan 8.230 nan 0.000 0.433 77 G N -0.942 107.813 108.800 -0.075 0.000 2.418 77 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 77 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 77 G C 1.497 176.368 174.900 -0.049 0.000 1.158 77 G CA 0.378 45.538 45.100 0.099 0.000 0.771 77 G HN 0.382 nan 8.290 nan 0.000 0.545 78 Q N 0.137 119.599 119.800 -0.564 0.000 2.119 78 Q HA 0.060 4.400 4.340 0.000 0.000 0.201 78 Q C 2.991 178.813 176.000 -0.296 0.000 0.972 78 Q CA 1.144 56.484 55.803 -0.772 0.000 0.847 78 Q CB -0.238 27.921 28.738 -0.967 0.000 0.903 78 Q HN 0.476 nan 8.270 nan 0.000 0.433 79 A N 0.922 123.615 122.820 -0.212 0.000 1.933 79 A HA -0.196 4.124 4.320 0.000 0.000 0.218 79 A C 2.008 179.557 177.584 -0.058 0.000 1.175 79 A CA 1.300 53.266 52.037 -0.119 0.000 0.628 79 A CB -0.533 18.407 19.000 -0.099 0.000 0.814 79 A HN 0.403 nan 8.150 nan 0.000 0.444 80 M N -0.463 119.123 119.600 -0.024 0.000 2.159 80 M HA -0.126 4.354 4.480 0.000 0.000 0.263 80 M C 2.271 178.597 176.300 0.044 0.000 1.063 80 M CA 1.511 56.825 55.300 0.024 0.000 1.110 80 M CB -0.274 32.368 32.600 0.071 0.000 1.374 80 M HN 0.450 nan 8.290 nan 0.000 0.411 81 A N 0.450 123.309 122.820 0.064 0.000 1.908 81 A HA -0.206 4.114 4.320 0.000 0.000 0.218 81 A C 1.771 179.379 177.584 0.040 0.000 1.181 81 A CA 1.954 54.046 52.037 0.092 0.000 0.627 81 A CB -0.821 18.276 19.000 0.162 0.000 0.818 81 A HN 0.685 nan 8.150 nan 0.000 0.445 82 E N -0.350 119.850 120.200 0.000 0.000 2.338 82 E HA -0.071 4.279 4.350 0.000 0.000 0.197 82 E C 1.371 177.968 176.600 -0.005 0.000 1.007 82 E CA 0.670 57.064 56.400 -0.010 0.000 0.849 82 E CB -0.208 29.471 29.700 -0.035 0.000 0.774 82 E HN 0.643 nan 8.360 nan 0.000 0.506 83 L N 0.752 121.974 121.223 -0.001 0.000 2.592 83 L HA 0.132 4.472 4.340 0.000 0.000 0.227 83 L C 0.733 177.607 176.870 0.006 0.000 1.127 83 L CA -0.125 54.714 54.840 -0.001 0.000 0.884 83 L CB 0.074 42.130 42.059 -0.006 0.000 1.065 83 L HN 0.029 nan 8.230 nan 0.000 0.457 84 L N 0.170 121.403 121.223 0.016 0.000 2.399 84 L HA 0.318 4.658 4.340 0.000 0.000 0.266 84 L C -1.953 174.922 176.870 0.009 0.000 1.114 84 L CA -2.026 52.824 54.840 0.016 0.000 0.804 84 L CB 0.215 42.291 42.059 0.029 0.000 1.146 84 L HN -0.228 nan 8.230 nan 0.000 0.451 85 P HA -0.017 nan 4.420 nan 0.000 0.265 85 P C 0.235 177.535 177.300 -0.000 0.000 1.187 85 P CA 0.199 63.298 63.100 -0.001 0.000 0.766 85 P CB 0.576 32.272 31.700 -0.006 0.000 0.820 86 T N -2.374 112.181 114.554 0.002 0.000 3.043 86 T HA 0.037 4.387 4.350 0.000 0.000 0.272 86 T C 0.841 175.545 174.700 0.006 0.000 0.990 86 T CA -0.249 61.854 62.100 0.006 0.000 0.897 86 T CB -0.100 68.774 68.868 0.009 0.000 1.111 86 T HN 0.361 nan 8.240 nan 0.000 0.529 87 E N 1.873 122.075 120.200 0.004 0.000 2.474 87 E HA 0.028 4.379 4.350 0.000 0.000 0.194 87 E C 0.939 177.544 176.600 0.009 0.000 1.041 87 E CA 0.580 56.984 56.400 0.007 0.000 0.874 87 E CB -0.435 29.269 29.700 0.006 0.000 0.914 87 E HN 0.628 nan 8.360 nan 0.000 0.498 88 T N -0.724 113.832 114.554 0.004 0.000 3.252 88 T HA 0.383 4.734 4.350 0.000 0.000 0.286 88 T C 0.723 175.425 174.700 0.002 0.000 1.013 88 T CA -0.533 61.571 62.100 0.005 0.000 0.914 88 T CB -0.232 68.636 68.868 0.000 0.000 1.131 88 T HN -0.044 nan 8.240 nan 0.000 0.529 89 L N 1.769 122.995 121.223 0.005 0.000 2.506 89 L HA 0.308 4.648 4.340 0.000 0.000 0.281 89 L C 0.507 177.401 176.870 0.039 0.000 1.228 89 L CA 0.390 55.235 54.840 0.009 0.000 0.850 89 L CB 0.257 42.328 42.059 0.020 0.000 1.110 89 L HN 0.387 nan 8.230 nan 0.000 0.496 90 E N 0.912 121.154 120.200 0.070 0.000 2.359 90 E HA 0.407 4.757 4.350 0.000 0.000 0.266 90 E C -1.515 175.161 176.600 0.126 0.000 0.920 90 E CA -0.962 55.505 56.400 0.112 0.000 0.788 90 E CB 1.917 31.720 29.700 0.170 0.000 1.279 90 E HN 0.424 nan 8.360 nan 0.000 0.438 91 D N 0.799 121.266 120.400 0.111 0.000 2.198 91 D HA 0.454 5.094 4.640 0.000 0.000 0.247 91 D C -0.622 175.739 176.300 0.101 0.000 1.010 91 D CA -0.334 53.724 54.000 0.097 0.000 0.880 91 D CB 1.517 42.363 40.800 0.077 0.000 1.209 91 D HN 0.254 nan 8.370 nan 0.000 0.451 92 I N 2.062 122.683 120.570 0.085 0.000 2.389 92 I HA 0.307 4.477 4.170 0.000 0.000 0.288 92 I C -0.477 175.669 176.117 0.047 0.000 0.999 92 I CA -0.583 60.756 61.300 0.064 0.000 1.129 92 I CB 1.259 39.285 38.000 0.043 0.000 1.288 92 I HN 0.039 nan 8.210 nan 0.000 0.444 93 L N 6.719 127.985 121.223 0.072 0.000 2.342 93 L HA 0.647 4.987 4.340 0.000 0.000 0.271 93 L C -0.604 176.321 176.870 0.091 0.000 1.008 93 L CA -0.973 53.899 54.840 0.052 0.000 0.818 93 L CB 2.371 44.497 42.059 0.111 0.000 1.296 93 L HN 0.292 nan 8.230 nan 0.000 0.427 94 V N 2.876 122.790 119.914 0.001 0.000 2.487 94 V HA 0.550 4.670 4.120 0.000 0.000 0.298 94 V C -0.945 175.136 176.094 -0.022 0.000 1.028 94 V CA -0.235 62.104 62.300 0.064 0.000 0.860 94 V CB 1.504 33.349 31.823 0.035 0.000 0.991 94 V HN 0.500 nan 8.190 nan 0.000 0.427 95 F N 7.365 127.234 119.950 -0.136 0.000 2.541 95 F HA 0.694 5.221 4.527 0.000 0.000 0.331 95 F C -1.954 173.619 175.800 -0.377 0.000 1.057 95 F CA -2.268 55.553 58.000 -0.299 0.000 0.975 95 F CB 2.388 41.238 39.000 -0.250 0.000 1.246 95 F HN 0.369 nan 8.300 nan 0.000 0.484 96 P HA 0.027 nan 4.420 nan 0.000 0.278 96 P C -1.301 175.950 177.300 -0.082 0.000 1.238 96 P CA -0.310 62.598 63.100 -0.321 0.000 0.794 96 P CB 0.958 32.414 31.700 -0.407 0.000 0.955 97 N N 3.013 121.697 118.700 -0.027 0.000 2.501 97 N HA 0.223 4.963 4.740 0.000 0.000 0.245 97 N C -1.860 173.644 175.510 -0.010 0.000 0.974 97 N CA -2.431 50.608 53.050 -0.018 0.000 0.941 97 N CB 0.712 39.193 38.487 -0.010 0.000 1.122 97 N HN 0.091 nan 8.380 nan 0.000 0.507 98 P HA -0.080 nan 4.420 nan 0.000 0.216 98 P C 0.379 177.677 177.300 -0.003 0.000 1.150 98 P CA 1.328 64.425 63.100 -0.004 0.000 0.837 98 P CB 0.496 32.193 31.700 -0.006 0.000 0.786 99 E N -1.599 118.596 120.200 -0.009 0.000 2.299 99 E HA -0.032 4.319 4.350 0.000 0.000 0.193 99 E C 0.201 176.797 176.600 -0.007 0.000 0.998 99 E CA 0.513 56.908 56.400 -0.008 0.000 0.851 99 E CB 0.032 29.724 29.700 -0.013 0.000 0.795 99 E HN 0.131 nan 8.360 nan 0.000 0.492 100 D N -0.221 120.176 120.400 -0.005 0.000 2.474 100 D HA -0.006 4.634 4.640 0.000 0.000 0.234 100 D C 0.052 176.353 176.300 0.002 0.000 1.323 100 D CA -0.133 53.865 54.000 -0.004 0.000 0.915 100 D CB 0.325 41.120 40.800 -0.009 0.000 1.487 100 D HN -0.071 nan 8.370 nan 0.000 0.524 101 E N 1.720 121.925 120.200 0.009 0.000 2.171 101 E HA -0.218 4.132 4.350 0.000 0.000 0.197 101 E C 0.623 177.235 176.600 0.019 0.000 0.997 101 E CA 0.879 57.291 56.400 0.021 0.000 0.810 101 E CB 0.251 29.966 29.700 0.024 0.000 0.738 101 E HN 0.266 nan 8.360 nan 0.000 0.467 102 N N -0.126 118.578 118.700 0.007 0.000 2.521 102 N HA -0.021 4.719 4.740 0.000 0.000 0.188 102 N C 0.106 175.614 175.510 -0.003 0.000 1.146 102 N CA 0.486 53.537 53.050 0.001 0.000 0.893 102 N CB 0.350 38.834 38.487 -0.005 0.000 0.975 102 N HN 0.237 nan 8.380 nan 0.000 0.451 103 M N 0.841 120.441 119.600 -0.001 0.000 2.488 103 M HA 0.331 4.811 4.480 0.000 0.000 0.204 103 M C -2.811 173.489 176.300 -0.000 0.000 0.969 103 M CA -1.688 53.607 55.300 -0.009 0.000 0.720 103 M CB 1.257 33.847 32.600 -0.017 0.000 1.427 103 M HN -0.320 nan 8.290 nan 0.000 0.427 104 P HA 0.004 nan 4.420 nan 0.000 0.265 104 P C -0.926 176.386 177.300 0.020 0.000 1.187 104 P CA 0.486 63.607 63.100 0.036 0.000 0.766 104 P CB 0.464 32.205 31.700 0.068 0.000 0.820 105 R N 2.416 122.933 120.500 0.028 0.000 2.500 105 R HA 0.489 4.829 4.340 0.000 0.000 0.275 105 R C -0.066 176.268 176.300 0.058 0.000 1.051 105 R CA -0.547 55.559 56.100 0.011 0.000 1.088 105 R CB 0.638 30.915 30.300 -0.039 0.000 1.063 105 R HN 0.424 nan 8.270 nan 0.000 0.511 106 I N 1.747 122.328 120.570 0.018 0.000 2.530 106 I HA 0.396 4.566 4.170 0.000 0.000 0.297 106 I C -0.307 175.825 176.117 0.025 0.000 1.011 106 I CA -0.585 60.739 61.300 0.040 0.000 1.107 106 I CB 1.725 39.721 38.000 -0.006 0.000 1.285 106 I HN 0.547 nan 8.210 nan 0.000 0.436 107 K N 3.573 124.023 120.400 0.083 0.000 2.501 107 K HA 0.547 4.867 4.320 0.000 0.000 0.252 107 K C -0.937 175.713 176.600 0.084 0.000 0.934 107 K CA -0.373 55.948 56.287 0.056 0.000 0.797 107 K CB 2.158 34.680 32.500 0.038 0.000 1.270 107 K HN 0.801 nan 8.250 nan 0.000 0.431 108 T N 0.010 114.599 114.554 0.058 0.000 2.859 108 T HA 0.674 5.024 4.350 0.000 0.000 0.281 108 T C -0.052 174.697 174.700 0.082 0.000 1.005 108 T CA -0.679 61.468 62.100 0.079 0.000 1.025 108 T CB 1.308 70.226 68.868 0.085 0.000 0.977 108 T HN 0.370 nan 8.240 nan 0.000 0.458 109 V N -1.182 118.787 119.914 0.092 0.000 3.130 109 V HA 0.800 4.920 4.120 0.000 0.000 0.310 109 V C -3.244 172.896 176.094 0.077 0.000 1.158 109 V CA -3.334 59.015 62.300 0.081 0.000 1.029 109 V CB 1.409 33.285 31.823 0.089 0.000 1.057 109 V HN 0.646 nan 8.190 nan 0.000 0.436 110 P HA 0.279 nan 4.420 nan 0.000 0.266 110 P C 0.021 177.355 177.300 0.056 0.000 1.195 110 P CA 0.694 63.827 63.100 0.055 0.000 0.768 110 P CB 0.335 32.061 31.700 0.044 0.000 0.838 111 A N 2.610 125.461 122.820 0.053 0.000 2.587 111 A HA 0.066 4.386 4.320 0.000 0.000 0.233 111 A C 1.217 178.828 177.584 0.045 0.000 1.049 111 A CA 0.702 52.769 52.037 0.050 0.000 0.754 111 A CB -1.270 17.756 19.000 0.044 0.000 0.977 111 A HN 0.840 nan 8.150 nan 0.000 0.509 112 c N -0.767 117.860 118.600 0.045 0.000 5.851 112 c HA -0.195 4.375 4.570 0.000 0.000 0.284 112 c C 2.065 176.182 174.090 0.045 0.000 2.047 112 c CA 1.227 57.580 56.329 0.040 0.000 1.805 112 c CB -2.006 40.525 42.510 0.034 0.000 2.836 112 c HN 1.128 nan 8.230 nan 0.000 0.468 113 Q N 1.061 120.892 119.800 0.052 0.000 2.123 113 Q HA 0.098 4.438 4.340 0.000 0.000 0.199 113 Q C 2.096 178.138 176.000 0.071 0.000 0.966 113 Q CA 2.231 58.071 55.803 0.061 0.000 0.845 113 Q CB -0.433 28.345 28.738 0.067 0.000 0.907 113 Q HN 0.797 nan 8.270 nan 0.000 0.439 114 G N 0.445 109.286 108.800 0.067 0.000 2.476 114 G HA2 -0.320 3.640 3.960 0.000 0.000 0.218 114 G HA3 -0.320 3.640 3.960 0.000 0.000 0.218 114 G C 1.319 176.248 174.900 0.048 0.000 1.164 114 G CA 0.937 46.074 45.100 0.062 0.000 0.768 114 G HN 0.306 nan 8.290 nan 0.000 0.560 115 R N -0.201 120.325 120.500 0.042 0.000 2.091 115 R HA -0.019 4.322 4.340 0.000 0.000 0.238 115 R C 2.809 179.136 176.300 0.044 0.000 1.136 115 R CA 1.357 57.478 56.100 0.035 0.000 0.959 115 R CB -0.271 30.048 30.300 0.031 0.000 0.856 115 R HN 0.218 nan 8.270 nan 0.000 0.437 116 R N 0.523 121.054 120.500 0.051 0.000 2.073 116 R HA -0.056 4.284 4.340 0.000 0.000 0.234 116 R C 2.229 178.578 176.300 0.081 0.000 1.134 116 R CA 1.432 57.566 56.100 0.056 0.000 0.952 116 R CB -0.361 29.970 30.300 0.051 0.000 0.850 116 R HN 0.191 nan 8.270 nan 0.000 0.433 117 I N -0.246 120.391 120.570 0.111 0.000 2.163 117 I HA -0.301 3.869 4.170 0.000 0.000 0.243 117 I C 2.036 178.289 176.117 0.226 0.000 1.085 117 I CA 1.229 62.646 61.300 0.195 0.000 1.347 117 I CB -0.284 37.845 38.000 0.215 0.000 1.044 117 I HN 0.011 nan 8.210 nan 0.000 0.408 118 V N 0.565 120.538 119.914 0.100 0.000 2.295 118 V HA -0.306 3.814 4.120 0.000 0.000 0.246 118 V C 2.485 178.636 176.094 0.095 0.000 1.049 118 V CA 2.139 64.472 62.300 0.056 0.000 1.024 118 V CB -0.668 31.151 31.823 -0.008 0.000 0.648 118 V HN 0.476 nan 8.190 nan 0.000 0.447 119 E N 0.325 120.566 120.200 0.069 0.000 2.097 119 E HA -0.325 4.025 4.350 0.000 0.000 0.196 119 E C 2.328 178.961 176.600 0.056 0.000 1.000 119 E CA 1.982 58.413 56.400 0.053 0.000 0.804 119 E CB -0.137 29.586 29.700 0.038 0.000 0.740 119 E HN 0.569 nan 8.360 nan 0.000 0.454 120 K N -0.491 119.947 120.400 0.063 0.000 2.009 120 K HA -0.209 4.112 4.320 0.000 0.000 0.210 120 K C 2.058 178.650 176.600 -0.013 0.000 1.049 120 K CA 1.747 58.037 56.287 0.005 0.000 0.929 120 K CB -0.306 32.181 32.500 -0.022 0.000 0.714 120 K HN 0.191 nan 8.250 nan 0.000 0.440 121 Y N 0.696 120.999 120.300 0.006 0.000 2.224 121 Y HA -0.136 4.414 4.550 0.000 0.000 0.289 121 Y C 2.673 178.573 175.900 -0.000 0.000 1.146 121 Y CA 1.715 59.817 58.100 0.004 0.000 1.182 121 Y CB -0.137 38.314 38.460 -0.015 0.000 0.983 121 Y HN 0.131 nan 8.280 nan 0.000 0.524 122 R N 0.645 121.237 120.500 0.152 0.000 2.081 122 R HA -0.191 4.149 4.340 0.000 0.000 0.235 122 R C 1.894 178.226 176.300 0.054 0.000 1.131 122 R CA 1.923 58.074 56.100 0.084 0.000 0.960 122 R CB -0.134 30.200 30.300 0.057 0.000 0.856 122 R HN 0.413 nan 8.270 nan 0.000 0.436 123 E N 0.111 120.334 120.200 0.038 0.000 2.072 123 E HA -0.222 4.129 4.350 0.000 0.000 0.191 123 E C 1.932 178.540 176.600 0.012 0.000 0.985 123 E CA 1.245 57.656 56.400 0.018 0.000 0.801 123 E CB -0.019 29.685 29.700 0.005 0.000 0.750 123 E HN 0.267 nan 8.360 nan 0.000 0.452 124 K N 0.896 121.298 120.400 0.004 0.000 2.057 124 K HA -0.154 4.166 4.320 0.000 0.000 0.207 124 K C 2.156 178.771 176.600 0.024 0.000 1.049 124 K CA 1.189 57.474 56.287 -0.003 0.000 0.931 124 K CB -0.112 32.367 32.500 -0.036 0.000 0.714 124 K HN 0.083 nan 8.250 nan 0.000 0.440 125 A N 1.712 124.563 122.820 0.050 0.000 1.883 125 A HA -0.232 4.088 4.320 0.000 0.000 0.217 125 A C 2.083 179.687 177.584 0.035 0.000 1.186 125 A CA 1.962 54.031 52.037 0.053 0.000 0.624 125 A CB -0.577 18.465 19.000 0.069 0.000 0.822 125 A HN 0.422 nan 8.150 nan 0.000 0.444 126 K N -0.428 119.990 120.400 0.029 0.000 2.009 126 K HA -0.165 4.155 4.320 0.000 0.000 0.210 126 K C 2.407 179.017 176.600 0.015 0.000 1.049 126 K CA 1.691 57.990 56.287 0.020 0.000 0.929 126 K CB -0.306 32.205 32.500 0.018 0.000 0.714 126 K HN 0.421 nan 8.250 nan 0.000 0.440 127 S N 0.389 116.096 115.700 0.012 0.000 2.359 127 S HA -0.206 4.264 4.470 0.000 0.000 0.222 127 S C 2.017 176.623 174.600 0.009 0.000 1.038 127 S CA 1.405 59.609 58.200 0.008 0.000 1.051 127 S CB -0.327 62.875 63.200 0.003 0.000 0.944 127 S HN 0.363 nan 8.310 nan 0.000 0.433 128 Q N 1.010 120.817 119.800 0.013 0.000 2.248 128 Q HA -0.149 4.191 4.340 0.000 0.000 0.208 128 Q C 1.569 177.577 176.000 0.014 0.000 0.984 128 Q CA 1.469 57.281 55.803 0.014 0.000 0.875 128 Q CB -0.530 28.221 28.738 0.021 0.000 0.910 128 Q HN 0.918 nan 8.270 nan 0.000 0.433 129 E N 0.178 120.387 120.200 0.015 0.000 2.321 129 E HA 0.151 4.501 4.350 0.000 0.000 0.189 129 E C -0.062 176.544 176.600 0.009 0.000 1.125 129 E CA -0.091 56.317 56.400 0.013 0.000 1.005 129 E CB -0.064 29.645 29.700 0.014 0.000 1.140 129 E HN -0.098 nan 8.360 nan 0.000 0.457 180 L N 3.186 124.464 121.223 0.092 0.000 2.325 180 L HA 0.720 5.060 4.340 0.000 0.000 0.279 180 L C -0.526 176.362 176.870 0.030 0.000 1.054 180 L CA -0.930 53.957 54.840 0.078 0.000 0.804 180 L CB 1.876 43.967 42.059 0.052 0.000 1.200 180 L HN 0.444 nan 8.230 nan 0.000 0.436 181 V N 3.608 123.550 119.914 0.046 0.000 2.370 181 V HA 0.331 4.451 4.120 0.000 0.000 0.283 181 V C -1.921 174.090 176.094 -0.138 0.000 1.023 181 V CA -1.637 60.636 62.300 -0.046 0.000 0.857 181 V CB 1.368 33.207 31.823 0.027 0.000 0.985 181 V HN 0.631 nan 8.190 nan 0.000 0.443 182 P HA 0.173 nan 4.420 nan 0.000 0.272 182 P C -0.928 176.182 177.300 -0.315 0.000 1.230 182 P CA -0.433 62.244 63.100 -0.706 0.000 0.788 182 P CB 1.208 31.882 31.700 -1.709 0.000 0.949 183 K N 1.527 121.815 120.400 -0.187 0.000 2.221 183 K HA 0.351 4.671 4.320 0.000 0.000 0.258 183 K C -0.861 175.678 176.600 -0.102 0.000 0.944 183 K CA -0.973 55.255 56.287 -0.098 0.000 0.823 183 K CB 0.782 33.257 32.500 -0.042 0.000 1.113 183 K HN 0.232 nan 8.250 nan 0.000 0.431 184 L N 6.759 127.941 121.223 -0.068 0.000 2.295 184 L HA 0.170 4.510 4.340 0.000 0.000 0.288 184 L C 0.420 177.280 176.870 -0.015 0.000 1.079 184 L CA 0.292 55.110 54.840 -0.036 0.000 0.830 184 L CB 0.262 42.312 42.059 -0.016 0.000 1.200 184 L HN 0.869 nan 8.230 nan 0.000 0.438 185 L N 4.325 125.542 121.223 -0.009 0.000 2.068 185 L HA 0.090 4.430 4.340 0.000 0.000 0.204 185 L C 0.174 177.058 176.870 0.024 0.000 1.076 185 L CA 0.581 55.420 54.840 -0.002 0.000 0.753 185 L CB -0.094 41.952 42.059 -0.021 0.000 0.910 185 L HN 0.338 nan 8.230 nan 0.000 0.439 186 V N 0.030 119.968 119.914 0.041 0.000 2.443 186 V HA 0.241 4.362 4.120 0.000 0.000 0.293 186 V C -1.234 174.897 176.094 0.061 0.000 1.021 186 V CA -0.730 61.609 62.300 0.064 0.000 0.848 186 V CB 1.787 33.671 31.823 0.100 0.000 0.998 186 V HN 0.049 nan 8.190 nan 0.000 0.424 187 D N 3.739 124.170 120.400 0.052 0.000 2.427 187 D HA 0.316 4.956 4.640 0.000 0.000 0.226 187 D C 0.360 176.690 176.300 0.051 0.000 1.076 187 D CA -0.247 53.781 54.000 0.048 0.000 0.849 187 D CB 0.956 41.777 40.800 0.035 0.000 1.052 187 D HN 0.372 nan 8.370 nan 0.000 0.515 188 N N 2.338 121.072 118.700 0.057 0.000 2.251 188 N HA 0.039 4.780 4.740 0.000 0.000 0.217 188 N C -0.208 175.329 175.510 0.044 0.000 1.124 188 N CA -0.239 52.844 53.050 0.054 0.000 0.843 188 N CB -0.022 38.502 38.487 0.062 0.000 1.024 188 N HN 0.375 nan 8.380 nan 0.000 0.501 189 c N 0.277 118.902 118.600 0.041 0.000 2.648 189 c HA 0.396 4.966 4.570 0.000 0.000 0.415 189 c C 1.730 175.838 174.090 0.030 0.000 1.366 189 c CA 1.210 57.560 56.329 0.035 0.000 1.756 189 c CB -1.320 41.209 42.510 0.033 0.000 2.549 189 c HN 0.804 nan 8.230 nan 0.000 0.597 190 G N 5.350 114.166 108.800 0.027 0.000 2.175 190 G HA2 -0.192 3.769 3.960 0.000 0.000 0.244 190 G HA3 -0.192 3.769 3.960 0.000 0.000 0.244 190 G C 0.249 175.163 174.900 0.023 0.000 0.982 190 G CA -0.035 45.078 45.100 0.023 0.000 0.641 190 G HN 0.838 nan 8.290 nan 0.000 0.527 191 R N 0.803 121.320 120.500 0.027 0.000 2.389 191 R HA 0.431 4.771 4.340 0.000 0.000 0.295 191 R C 1.698 178.011 176.300 0.022 0.000 1.075 191 R CA 0.680 56.797 56.100 0.028 0.000 1.005 191 R CB 0.495 30.817 30.300 0.035 0.000 0.987 191 R HN 0.358 nan 8.270 nan 0.000 0.452 192 T N -0.587 113.979 114.554 0.019 0.000 3.069 192 T HA 0.088 4.439 4.350 0.000 0.000 0.252 192 T C 0.220 174.927 174.700 0.013 0.000 1.053 192 T CA -0.098 62.010 62.100 0.013 0.000 0.964 192 T CB -0.010 68.863 68.868 0.008 0.000 1.005 192 T HN 0.610 nan 8.240 nan 0.000 0.532 193 K N 0.074 120.485 120.400 0.020 0.000 2.568 193 K HA 0.728 5.048 4.320 0.000 0.000 0.273 193 K C -1.016 175.606 176.600 0.036 0.000 0.951 193 K CA -1.187 55.113 56.287 0.022 0.000 0.854 193 K CB 1.397 33.906 32.500 0.016 0.000 1.424 193 K HN -0.026 nan 8.250 nan 0.000 0.427 194 A N 2.226 125.069 122.820 0.038 0.000 2.561 194 A HA 0.255 4.575 4.320 0.000 0.000 0.234 194 A C -2.182 175.452 177.584 0.083 0.000 1.055 194 A CA -0.536 51.531 52.037 0.050 0.000 0.756 194 A CB -0.824 18.203 19.000 0.047 0.000 0.986 194 A HN 0.507 nan 8.150 nan 0.000 0.505 195 P HA 0.211 nan 4.420 nan 0.000 0.269 195 P C -0.783 176.613 177.300 0.160 0.000 1.209 195 P CA 0.262 63.428 63.100 0.109 0.000 0.776 195 P CB 0.238 31.986 31.700 0.080 0.000 0.876 196 F N 4.427 124.393 119.950 0.026 0.000 2.403 196 F HA 0.469 4.996 4.527 0.000 0.000 0.355 196 F C -1.191 174.626 175.800 0.028 0.000 1.119 196 F CA -0.927 57.088 58.000 0.024 0.000 1.007 196 F CB 0.554 39.550 39.000 -0.006 0.000 1.194 196 F HN 0.058 nan 8.300 nan 0.000 0.443 197 I N 5.526 125.762 120.570 -0.557 0.000 2.382 197 I HA 0.189 4.360 4.170 0.000 0.000 0.285 197 I C -0.578 175.186 176.117 -0.588 0.000 1.007 197 I CA -0.547 60.490 61.300 -0.437 0.000 1.142 197 I CB 1.237 39.099 38.000 -0.230 0.000 1.289 197 I HN 0.484 nan 8.210 nan 0.000 0.453 198 D N 6.016 126.132 120.400 -0.473 0.000 2.380 198 D HA 0.381 5.022 4.640 0.000 0.000 0.230 198 D C 0.546 176.776 176.300 -0.117 0.000 1.154 198 D CA -0.150 53.722 54.000 -0.213 0.000 0.859 198 D CB 1.431 42.237 40.800 0.010 0.000 1.045 198 D HN 0.629 nan 8.370 nan 0.000 0.495 199 A N 3.399 126.126 122.820 -0.155 0.000 2.460 199 A HA 0.164 4.485 4.320 0.000 0.000 0.258 199 A C 0.852 178.354 177.584 -0.137 0.000 1.300 199 A CA -0.361 51.577 52.037 -0.165 0.000 0.913 199 A CB -0.219 18.636 19.000 -0.241 0.000 1.031 199 A HN 0.450 nan 8.150 nan 0.000 0.512 200 T N 0.623 115.125 114.554 -0.086 0.000 2.871 200 T HA 0.357 4.707 4.350 0.000 0.000 0.296 200 T C 1.493 176.168 174.700 -0.043 0.000 0.998 200 T CA 1.350 63.407 62.100 -0.072 0.000 1.162 200 T CB 0.408 69.287 68.868 0.017 0.000 0.947 200 T HN 1.382 nan 8.240 nan 0.000 0.536 201 G N 2.296 111.065 108.800 -0.052 0.000 2.175 201 G HA2 -0.153 3.807 3.960 0.000 0.000 0.265 201 G HA3 -0.153 3.807 3.960 0.000 0.000 0.265 201 G C 0.346 175.237 174.900 -0.015 0.000 0.979 201 G CA 0.085 45.170 45.100 -0.024 0.000 0.663 201 G HN 1.219 nan 8.290 nan 0.000 0.533 202 A N 0.948 123.736 122.820 -0.053 0.000 2.425 202 A HA 0.587 4.908 4.320 0.000 0.000 0.242 202 A C 0.921 178.471 177.584 -0.056 0.000 1.077 202 A CA 0.314 52.309 52.037 -0.071 0.000 0.781 202 A CB 0.083 18.989 19.000 -0.156 0.000 1.020 202 A HN 1.092 nan 8.150 nan 0.000 0.494 203 H N 0.075 119.120 119.070 -0.042 0.000 2.509 203 H HA 0.562 5.118 4.556 0.000 0.000 0.359 203 H C 1.216 176.520 175.328 -0.039 0.000 1.253 203 H CA -0.139 55.887 56.048 -0.037 0.000 1.373 203 H CB 0.666 30.413 29.762 -0.024 0.000 1.555 203 H HN 0.621 nan 8.280 nan 0.000 0.586 204 A N 1.447 124.289 122.820 0.036 0.000 1.896 204 A HA -0.241 4.079 4.320 0.000 0.000 0.220 204 A C 2.504 180.046 177.584 -0.069 0.000 1.206 204 A CA 2.600 54.627 52.037 -0.017 0.000 0.647 204 A CB -1.694 17.336 19.000 0.050 0.000 0.828 204 A HN 0.920 nan 8.150 nan 0.000 0.455 205 G N -1.154 107.653 108.800 0.012 0.000 2.422 205 G HA2 0.039 3.999 3.960 0.000 0.000 0.218 205 G HA3 0.039 3.999 3.960 0.000 0.000 0.218 205 G C 1.720 176.489 174.900 -0.218 0.000 1.146 205 G CA 1.484 46.581 45.100 -0.006 0.000 0.769 205 G HN 0.896 nan 8.290 nan 0.000 0.547 206 A N 0.290 122.676 122.820 -0.722 0.000 1.898 206 A HA 0.128 4.448 4.320 0.000 0.000 0.216 206 A C 2.332 179.749 177.584 -0.279 0.000 1.181 206 A CA 1.602 53.339 52.037 -0.499 0.000 0.620 206 A CB -0.398 18.200 19.000 -0.669 0.000 0.819 206 A HN 0.413 nan 8.150 nan 0.000 0.442 207 L N -0.581 120.466 121.223 -0.293 0.000 2.044 207 L HA 0.029 4.370 4.340 0.000 0.000 0.205 207 L C 1.918 178.652 176.870 -0.227 0.000 1.075 207 L CA 1.825 56.516 54.840 -0.248 0.000 0.747 207 L CB -0.289 41.619 42.059 -0.251 0.000 0.903 207 L HN 0.362 nan 8.230 nan 0.000 0.435 208 L N -0.850 120.283 121.223 -0.150 0.000 2.616 208 L HA 0.482 4.822 4.340 0.000 0.000 0.229 208 L C 0.797 177.795 176.870 0.214 0.000 1.110 208 L CA 0.117 54.920 54.840 -0.062 0.000 0.884 208 L CB -0.454 41.591 42.059 -0.023 0.000 1.115 208 L HN 0.388 nan 8.230 nan 0.000 0.481 209 G N -0.003 108.880 108.800 0.138 0.000 2.619 209 G HA2 -0.042 3.918 3.960 0.000 0.000 0.686 209 G HA3 -0.042 3.918 3.960 0.000 0.000 0.686 209 G C -1.703 173.268 174.900 0.119 0.000 1.256 209 G CA -0.701 44.505 45.100 0.177 0.000 0.826 209 G HN 0.025 nan 8.290 nan 0.000 0.619 210 D N -1.754 118.697 120.400 0.085 0.000 2.643 210 D HA 0.686 5.327 4.640 0.000 0.000 0.283 210 D C -0.932 175.393 176.300 0.043 0.000 1.242 210 D CA -0.133 53.909 54.000 0.071 0.000 0.863 210 D CB 2.271 43.119 40.800 0.080 0.000 1.382 210 D HN 0.876 nan 8.370 nan 0.000 0.444 211 V N 1.998 121.933 119.914 0.035 0.000 2.524 211 V HA 0.444 4.564 4.120 0.000 0.000 0.297 211 V C 0.321 176.424 176.094 0.016 0.000 1.035 211 V CA -0.822 61.486 62.300 0.013 0.000 0.867 211 V CB 1.743 33.569 31.823 0.005 0.000 1.004 211 V HN 0.399 nan 8.190 nan 0.000 0.426 212 R N 2.399 122.900 120.500 0.002 0.000 2.734 212 R HA 0.192 4.532 4.340 0.000 0.000 0.266 212 R C 0.373 176.680 176.300 0.012 0.000 1.044 212 R CA -0.392 55.715 56.100 0.011 0.000 1.128 212 R CB 0.486 30.779 30.300 -0.012 0.000 1.010 212 R HN 0.799 nan 8.270 nan 0.000 0.461 213 H N 1.036 120.068 119.070 -0.064 0.000 2.679 213 H HA -0.025 4.531 4.556 0.000 0.000 0.369 213 H C -0.858 174.396 175.328 -0.122 0.000 1.178 213 H CA 0.252 56.252 56.048 -0.081 0.000 1.419 213 H CB 1.168 30.881 29.762 -0.081 0.000 1.458 213 H HN 0.433 nan 8.280 nan 0.000 0.605 214 D N 3.809 123.682 120.400 -0.877 0.000 2.471 214 D HA 0.230 4.870 4.640 0.000 0.000 0.245 214 D C -1.925 173.885 176.300 -0.816 0.000 1.116 214 D CA -2.228 51.389 54.000 -0.639 0.000 0.853 214 D CB 1.785 42.358 40.800 -0.377 0.000 1.123 214 D HN 0.319 nan 8.370 nan 0.000 0.540 215 P HA 0.049 nan 4.420 nan 0.000 0.221 215 P C -0.339 176.668 177.300 -0.489 0.000 1.150 215 P CA 0.849 63.572 63.100 -0.628 0.000 0.800 215 P CB 0.140 31.247 31.700 -0.989 0.000 0.787 222 G N -0.867 107.997 108.800 0.107 0.000 2.857 222 G HA2 0.580 4.540 3.960 0.000 0.000 0.217 222 G HA3 0.580 4.540 3.960 0.000 0.000 0.217 222 G C -0.015 174.924 174.900 0.064 0.000 1.357 222 G CA 0.284 45.461 45.100 0.129 0.000 1.033 222 G HN 0.294 nan 8.290 nan 0.000 0.571 223 T N 2.294 116.852 114.554 0.007 0.000 2.795 223 T HA 0.494 4.844 4.350 0.000 0.000 0.282 223 T C -2.437 172.225 174.700 -0.063 0.000 0.980 223 T CA -0.615 61.465 62.100 -0.032 0.000 1.012 223 T CB 1.656 70.485 68.868 -0.064 0.000 0.936 223 T HN 0.123 nan 8.240 nan 0.000 0.457 224 P HA 0.100 nan 4.420 nan 0.000 0.264 224 P C 0.464 177.689 177.300 -0.124 0.000 1.183 224 P CA -0.050 63.019 63.100 -0.052 0.000 0.763 224 P CB 0.400 32.084 31.700 -0.027 0.000 0.807 225 A N 3.792 126.596 122.820 -0.027 0.000 1.940 225 A HA -0.261 4.059 4.320 0.000 0.000 0.219 225 A C 1.882 179.439 177.584 -0.045 0.000 1.176 225 A CA 2.246 54.263 52.037 -0.034 0.000 0.631 225 A CB -1.731 17.274 19.000 0.007 0.000 0.814 225 A HN 0.834 nan 8.150 nan 0.000 0.446 226 H N 0.106 119.155 119.070 -0.034 0.000 2.421 226 H HA -0.054 4.502 4.556 0.000 0.000 0.298 226 H C 1.526 176.821 175.328 -0.055 0.000 1.087 226 H CA 1.336 57.358 56.048 -0.043 0.000 1.330 226 H CB -0.404 29.332 29.762 -0.043 0.000 1.388 226 H HN 0.691 nan 8.280 nan 0.000 0.526 227 E N 0.882 120.668 120.200 -0.690 0.000 2.489 227 E HA 0.028 4.378 4.350 0.000 0.000 0.193 227 E C 1.428 177.907 176.600 -0.202 0.000 1.057 227 E CA -0.093 56.062 56.400 -0.407 0.000 0.866 227 E CB 0.109 29.542 29.700 -0.444 0.000 0.916 227 E HN 0.511 nan 8.360 nan 0.000 0.500 228 R N 0.800 121.204 120.500 -0.161 0.000 2.362 228 R HA 0.184 4.524 4.340 0.000 0.000 0.227 228 R C -0.076 176.191 176.300 -0.056 0.000 0.905 228 R CA -0.139 55.905 56.100 -0.094 0.000 1.067 228 R CB 0.918 31.163 30.300 -0.091 0.000 1.078 228 R HN -0.026 nan 8.270 nan 0.000 0.516 229 V N 2.558 122.439 119.914 -0.054 0.000 2.508 229 V HA 0.063 4.183 4.120 0.000 0.000 0.281 229 V C 0.190 176.270 176.094 -0.024 0.000 1.041 229 V CA 0.231 62.514 62.300 -0.030 0.000 1.016 229 V CB 1.222 33.031 31.823 -0.024 0.000 0.984 229 V HN 0.082 nan 8.190 nan 0.000 0.478 230 E N 6.791 126.988 120.200 -0.005 0.000 2.199 230 E HA 0.446 4.797 4.350 0.000 0.000 0.269 230 E C -2.526 174.086 176.600 0.021 0.000 0.899 230 E CA -2.060 54.344 56.400 0.007 0.000 0.772 230 E CB 2.380 32.093 29.700 0.022 0.000 1.155 230 E HN 0.393 nan 8.360 nan 0.000 0.408 231 P HA 0.161 nan 4.420 nan 0.000 0.274 231 P C -0.008 177.403 177.300 0.185 0.000 1.237 231 P CA -0.248 62.904 63.100 0.087 0.000 0.793 231 P CB 1.023 32.769 31.700 0.076 0.000 0.977 232 G N 0.755 109.825 108.800 0.450 0.000 2.488 232 G HA2 0.380 4.340 3.960 0.000 0.000 0.318 232 G HA3 0.380 4.340 3.960 0.000 0.000 0.318 232 G C 0.962 175.876 174.900 0.025 0.000 1.188 232 G CA -0.831 44.365 45.100 0.159 0.000 0.944 232 G HN 0.352 nan 8.290 nan 0.000 0.495 233 M N 0.442 119.976 119.600 -0.111 0.000 2.279 233 M HA -0.036 4.445 4.480 0.000 0.000 0.264 233 M C 2.388 178.563 176.300 -0.209 0.000 1.062 233 M CA 1.246 56.457 55.300 -0.148 0.000 1.099 233 M CB -0.390 32.090 32.600 -0.200 0.000 1.394 233 M HN 0.715 nan 8.290 nan 0.000 0.426 234 I N -2.606 117.764 120.570 -0.333 0.000 2.361 234 I HA -0.239 3.931 4.170 0.000 0.000 0.251 234 I C 1.677 177.719 176.117 -0.127 0.000 1.133 234 I CA 1.649 62.732 61.300 -0.361 0.000 1.413 234 I CB -0.854 36.896 38.000 -0.416 0.000 1.073 234 I HN 0.265 nan 8.210 nan 0.000 0.424 235 H N 1.099 120.220 119.070 0.084 0.000 2.372 235 H HA 0.131 4.688 4.556 0.000 0.000 0.301 235 H C 2.320 177.723 175.328 0.125 0.000 1.065 235 H CA 1.003 57.120 56.048 0.114 0.000 1.364 235 H CB -0.075 29.731 29.762 0.074 0.000 1.406 235 H HN 0.190 nan 8.280 nan 0.000 0.521 236 R N 0.603 121.204 120.500 0.168 0.000 2.152 236 R HA -0.018 4.322 4.340 0.000 0.000 0.232 236 R C 1.905 178.272 176.300 0.111 0.000 1.117 236 R CA 0.901 57.071 56.100 0.116 0.000 0.981 236 R CB -0.053 30.277 30.300 0.049 0.000 0.870 236 R HN 0.269 nan 8.270 nan 0.000 0.451 237 A N 0.586 123.466 122.820 0.101 0.000 2.278 237 A HA -0.050 4.270 4.320 0.000 0.000 0.212 237 A C 0.324 178.060 177.584 0.253 0.000 1.213 237 A CA -0.259 51.851 52.037 0.121 0.000 0.840 237 A CB -0.600 18.411 19.000 0.018 0.000 0.866 237 A HN 0.317 nan 8.150 nan 0.000 0.489 238 H N 1.356 120.527 119.070 0.168 0.000 3.107 238 H HA 0.014 4.570 4.556 0.000 0.000 0.301 238 H C -0.017 175.382 175.328 0.118 0.000 0.981 238 H CA 0.917 57.058 56.048 0.156 0.000 1.443 238 H CB 0.079 29.926 29.762 0.141 0.000 1.479 238 H HN 0.431 nan 8.280 nan 0.000 0.564 239 K N 1.925 122.197 120.400 -0.214 0.000 3.281 239 K HA -0.184 4.136 4.320 0.000 0.000 0.295 239 K C 0.317 176.900 176.600 -0.028 0.000 1.233 239 K CA 0.546 56.710 56.287 -0.205 0.000 0.866 239 K CB -1.373 30.917 32.500 -0.350 0.000 1.265 239 K HN 0.856 nan 8.250 nan 0.000 0.482 240 G N -0.541 108.299 108.800 0.066 0.000 3.195 240 G HA2 0.660 4.621 3.960 0.000 0.000 0.217 240 G HA3 0.660 4.621 3.960 0.000 0.000 0.217 240 G C -1.104 173.891 174.900 0.158 0.000 1.166 240 G CA -0.394 44.767 45.100 0.102 0.000 0.812 240 G HN 0.011 nan 8.290 nan 0.000 0.617 241 V N 0.481 120.491 119.914 0.161 0.000 2.540 241 V HA 0.558 4.678 4.120 0.000 0.000 0.302 241 V C -1.045 175.075 176.094 0.044 0.000 1.035 241 V CA -0.591 61.819 62.300 0.183 0.000 0.873 241 V CB 1.611 33.601 31.823 0.278 0.000 0.992 241 V HN 0.589 nan 8.190 nan 0.000 0.428 242 L N 5.690 126.918 121.223 0.007 0.000 2.276 242 L HA 0.602 4.942 4.340 0.000 0.000 0.286 242 L C -1.015 175.781 176.870 -0.123 0.000 1.024 242 L CA -0.027 54.672 54.840 -0.235 0.000 0.826 242 L CB 0.888 42.553 42.059 -0.656 0.000 1.211 242 L HN 0.551 nan 8.230 nan 0.000 0.422 243 F N 6.647 126.402 119.950 -0.326 0.000 2.415 243 F HA 0.696 5.223 4.527 0.000 0.000 0.348 243 F C -0.647 175.051 175.800 -0.170 0.000 1.119 243 F CA -0.743 57.151 58.000 -0.178 0.000 1.069 243 F CB 0.897 39.812 39.000 -0.143 0.000 1.124 243 F HN 0.344 nan 8.300 nan 0.000 0.472 244 I N 5.896 125.954 120.570 -0.853 0.000 2.517 244 I HA 0.174 4.344 4.170 0.000 0.000 0.280 244 I C -0.982 174.690 176.117 -0.743 0.000 1.061 244 I CA -0.728 60.184 61.300 -0.646 0.000 1.091 244 I CB 1.250 39.025 38.000 -0.375 0.000 1.205 244 I HN 0.458 nan 8.210 nan 0.000 0.459 245 D N 4.407 124.385 120.400 -0.702 0.000 2.329 245 D HA 0.153 4.793 4.640 0.000 0.000 0.246 245 D C 0.511 176.703 176.300 -0.180 0.000 1.111 245 D CA 0.424 54.199 54.000 -0.374 0.000 0.941 245 D CB 0.984 41.736 40.800 -0.081 0.000 1.169 245 D HN 0.539 nan 8.370 nan 0.000 0.441 246 E N 0.349 120.491 120.200 -0.096 0.000 2.360 246 E HA -0.270 4.081 4.350 0.000 0.000 0.238 246 E C 1.055 177.608 176.600 -0.078 0.000 1.186 246 E CA -0.034 56.331 56.400 -0.058 0.000 0.719 246 E CB -1.011 28.669 29.700 -0.032 0.000 1.236 246 E HN 0.442 nan 8.360 nan 0.000 0.386 247 I N -0.110 120.397 120.570 -0.105 0.000 2.315 247 I HA -0.294 3.876 4.170 0.000 0.000 0.251 247 I C 2.061 178.141 176.117 -0.062 0.000 1.125 247 I CA 2.207 63.444 61.300 -0.106 0.000 1.392 247 I CB -0.062 37.872 38.000 -0.110 0.000 1.065 247 I HN 0.385 nan 8.210 nan 0.000 0.424 248 A N -0.946 121.851 122.820 -0.039 0.000 2.168 248 A HA -0.135 4.185 4.320 0.000 0.000 0.215 248 A C 2.233 179.804 177.584 -0.021 0.000 1.152 248 A CA 1.610 53.636 52.037 -0.018 0.000 0.716 248 A CB -1.252 17.744 19.000 -0.006 0.000 0.794 248 A HN 0.585 nan 8.150 nan 0.000 0.465 249 T N -2.257 112.279 114.554 -0.030 0.000 3.100 249 T HA 0.317 4.667 4.350 0.000 0.000 0.253 249 T C 0.623 175.303 174.700 -0.033 0.000 1.118 249 T CA -0.187 61.898 62.100 -0.025 0.000 1.058 249 T CB -0.505 68.350 68.868 -0.022 0.000 0.953 249 T HN 0.237 nan 8.240 nan 0.000 0.515 250 L N 3.160 124.355 121.223 -0.047 0.000 2.452 250 L HA 0.305 4.646 4.340 0.000 0.000 0.267 250 L C 1.176 178.016 176.870 -0.049 0.000 1.188 250 L CA -0.704 54.103 54.840 -0.055 0.000 0.821 250 L CB 0.553 42.564 42.059 -0.079 0.000 1.102 250 L HN 0.386 nan 8.230 nan 0.000 0.470 251 S N 1.653 117.324 115.700 -0.049 0.000 2.580 251 S HA 0.000 4.470 4.470 0.000 0.000 0.266 251 S C 0.848 175.400 174.600 -0.080 0.000 1.354 251 S CA -0.577 57.593 58.200 -0.050 0.000 1.008 251 S CB 0.829 64.005 63.200 -0.040 0.000 0.898 251 S HN 0.568 nan 8.310 nan 0.000 0.555 252 L N 1.166 122.333 121.223 -0.094 0.000 2.083 252 L HA 0.007 4.347 4.340 0.000 0.000 0.209 252 L C 2.415 179.156 176.870 -0.215 0.000 1.083 252 L CA 2.079 56.813 54.840 -0.177 0.000 0.752 252 L CB -1.049 40.914 42.059 -0.160 0.000 0.899 252 L HN 0.944 nan 8.230 nan 0.000 0.433 253 K N -1.003 119.321 120.400 -0.127 0.000 2.097 253 K HA -0.140 4.181 4.320 0.000 0.000 0.205 253 K C 2.055 178.605 176.600 -0.083 0.000 1.050 253 K CA 1.775 58.006 56.287 -0.093 0.000 0.938 253 K CB -0.162 32.312 32.500 -0.043 0.000 0.718 253 K HN 0.367 nan 8.250 nan 0.000 0.442 254 M N 0.236 119.785 119.600 -0.085 0.000 2.175 254 M HA -0.187 4.294 4.480 0.000 0.000 0.264 254 M C 2.135 178.365 176.300 -0.117 0.000 1.063 254 M CA 1.621 56.863 55.300 -0.096 0.000 1.119 254 M CB -0.050 32.493 32.600 -0.094 0.000 1.377 254 M HN 0.194 nan 8.290 nan 0.000 0.415 255 Q N -0.178 119.551 119.800 -0.118 0.000 2.167 255 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 255 Q C 2.005 177.977 176.000 -0.048 0.000 0.970 255 Q CA 1.206 56.959 55.803 -0.082 0.000 0.855 255 Q CB -0.058 28.649 28.738 -0.051 0.000 0.911 255 Q HN 0.604 nan 8.270 nan 0.000 0.438 256 Q N -0.333 119.388 119.800 -0.132 0.000 2.079 256 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 256 Q C 2.190 178.201 176.000 0.018 0.000 0.974 256 Q CA 1.346 57.125 55.803 -0.040 0.000 0.840 256 Q CB 0.118 28.799 28.738 -0.095 0.000 0.898 256 Q HN 0.198 nan 8.270 nan 0.000 0.430 257 S N 1.006 116.697 115.700 -0.014 0.000 2.383 257 S HA -0.115 4.355 4.470 0.000 0.000 0.227 257 S C 1.809 176.305 174.600 -0.172 0.000 1.026 257 S CA 0.724 58.921 58.200 -0.006 0.000 0.981 257 S CB -0.189 62.990 63.200 -0.035 0.000 0.818 257 S HN 0.217 nan 8.310 nan 0.000 0.472 258 L N 1.613 122.734 121.223 -0.170 0.000 2.046 258 L HA 0.003 4.343 4.340 0.000 0.000 0.208 258 L C 2.050 178.898 176.870 -0.036 0.000 1.077 258 L CA 1.379 56.130 54.840 -0.149 0.000 0.747 258 L CB -0.732 41.244 42.059 -0.139 0.000 0.896 258 L HN 0.242 nan 8.230 nan 0.000 0.432 259 L N -0.911 120.309 121.223 -0.004 0.000 2.042 259 L HA -0.211 4.129 4.340 0.000 0.000 0.210 259 L C 2.355 179.239 176.870 0.023 0.000 1.076 259 L CA 2.446 57.297 54.840 0.018 0.000 0.749 259 L CB -1.162 40.940 42.059 0.072 0.000 0.893 259 L HN 0.341 nan 8.230 nan 0.000 0.432 260 T N -0.281 114.312 114.554 0.064 0.000 2.746 260 T HA -0.152 4.198 4.350 0.000 0.000 0.267 260 T C 1.891 176.668 174.700 0.127 0.000 1.039 260 T CA 1.327 63.498 62.100 0.119 0.000 1.142 260 T CB -0.498 68.510 68.868 0.235 0.000 0.866 260 T HN 0.525 nan 8.240 nan 0.000 0.444 261 A N 1.134 124.014 122.820 0.101 0.000 1.933 261 A HA -0.046 4.274 4.320 0.000 0.000 0.218 261 A C 2.289 179.837 177.584 -0.061 0.000 1.175 261 A CA 1.471 53.557 52.037 0.082 0.000 0.628 261 A CB -0.652 18.332 19.000 -0.026 0.000 0.814 261 A HN 0.473 nan 8.150 nan 0.000 0.444 262 M N -1.060 118.491 119.600 -0.082 0.000 2.175 262 M HA -0.181 4.299 4.480 0.000 0.000 0.264 262 M C 2.347 178.576 176.300 -0.118 0.000 1.063 262 M CA 1.505 56.686 55.300 -0.199 0.000 1.119 262 M CB -0.267 32.213 32.600 -0.200 0.000 1.377 262 M HN 0.485 nan 8.290 nan 0.000 0.415 263 Q N -0.218 119.540 119.800 -0.070 0.000 2.137 263 Q HA -0.099 4.241 4.340 0.000 0.000 0.198 263 Q C 1.746 177.718 176.000 -0.048 0.000 0.960 263 Q CA 0.883 56.645 55.803 -0.069 0.000 0.847 263 Q CB 0.120 28.829 28.738 -0.048 0.000 0.915 263 Q HN 0.480 nan 8.270 nan 0.000 0.448 264 E N 0.357 120.549 120.200 -0.014 0.000 2.276 264 E HA 0.012 4.362 4.350 0.000 0.000 0.193 264 E C 0.342 176.936 176.600 -0.009 0.000 0.983 264 E CA 0.233 56.633 56.400 0.001 0.000 0.861 264 E CB 0.341 30.067 29.700 0.042 0.000 0.817 264 E HN 0.208 nan 8.360 nan 0.000 0.485 265 K N 0.179 120.555 120.400 -0.041 0.000 3.407 265 K HA -0.167 4.153 4.320 0.000 0.000 0.312 265 K C -0.179 176.426 176.600 0.009 0.000 1.302 265 K CA 0.958 57.207 56.287 -0.064 0.000 0.931 265 K CB -0.890 31.585 32.500 -0.042 0.000 1.257 265 K HN 0.064 nan 8.250 nan 0.000 0.454 266 K N -0.242 120.196 120.400 0.063 0.000 2.502 266 K HA 0.574 4.895 4.320 0.000 0.000 0.257 266 K C -1.469 175.273 176.600 0.238 0.000 0.938 266 K CA -0.770 55.585 56.287 0.112 0.000 0.819 266 K CB 1.770 34.300 32.500 0.050 0.000 1.333 266 K HN -0.004 nan 8.250 nan 0.000 0.434 267 F N 2.828 122.843 119.950 0.110 0.000 2.689 267 F HA 0.311 4.838 4.527 0.000 0.000 0.332 267 F C -2.732 173.176 175.800 0.181 0.000 1.209 267 F CA -1.772 56.309 58.000 0.136 0.000 1.028 267 F CB 1.798 40.880 39.000 0.137 0.000 1.291 267 F HN 0.251 nan 8.300 nan 0.000 0.500 268 P HA 0.256 nan 4.420 nan 0.000 0.271 268 P C -0.522 176.698 177.300 -0.132 0.000 1.218 268 P CA 0.185 63.161 63.100 -0.208 0.000 0.780 268 P CB 0.816 32.358 31.700 -0.264 0.000 0.901 269 I N 1.640 122.187 120.570 -0.039 0.000 2.353 269 I HA 0.380 4.550 4.170 0.000 0.000 0.293 269 I C 0.688 176.804 176.117 -0.001 0.000 0.992 269 I CA 0.159 61.481 61.300 0.037 0.000 1.268 269 I CB 1.369 39.356 38.000 -0.021 0.000 1.387 269 I HN 0.260 nan 8.210 nan 0.000 0.478 270 T N 3.732 118.305 114.554 0.032 0.000 2.883 270 T HA 0.528 4.878 4.350 0.000 0.000 0.301 270 T C -0.219 174.505 174.700 0.039 0.000 1.158 270 T CA -0.518 61.590 62.100 0.012 0.000 1.007 270 T CB 1.561 70.420 68.868 -0.015 0.000 1.186 270 T HN 0.749 nan 8.240 nan 0.000 0.499 271 G N 2.231 111.048 108.800 0.029 0.000 2.380 271 G HA2 0.266 4.226 3.960 0.000 0.000 0.242 271 G HA3 0.266 4.226 3.960 0.000 0.000 0.242 271 G C 0.749 175.676 174.900 0.046 0.000 1.298 271 G CA -0.177 44.946 45.100 0.039 0.000 0.878 271 G HN 0.680 nan 8.290 nan 0.000 0.542 272 Q N 0.670 120.503 119.800 0.056 0.000 2.187 272 Q HA -0.010 4.330 4.340 0.000 0.000 0.199 272 Q C 1.622 177.645 176.000 0.038 0.000 0.957 272 Q CA 0.533 56.370 55.803 0.057 0.000 0.857 272 Q CB -0.005 28.779 28.738 0.076 0.000 0.929 272 Q HN 0.486 nan 8.270 nan 0.000 0.453 273 S N 0.407 116.125 115.700 0.030 0.000 2.452 273 S HA 0.313 4.783 4.470 0.000 0.000 0.284 273 S C 1.091 175.699 174.600 0.013 0.000 1.171 273 S CA 0.529 58.736 58.200 0.013 0.000 1.064 273 S CB 1.147 64.345 63.200 -0.003 0.000 0.967 273 S HN 0.329 nan 8.310 nan 0.000 0.484 274 E N 4.018 124.223 120.200 0.008 0.000 2.209 274 E HA -0.156 4.195 4.350 0.000 0.000 0.196 274 E C 2.107 178.712 176.600 0.008 0.000 0.993 274 E CA 2.002 58.407 56.400 0.009 0.000 0.819 274 E CB -1.116 28.586 29.700 0.004 0.000 0.745 274 E HN 1.079 nan 8.360 nan 0.000 0.477 275 M N 0.277 119.873 119.600 -0.006 0.000 2.619 275 M HA 0.362 4.842 4.480 0.000 0.000 0.251 275 M C 1.807 178.097 176.300 -0.017 0.000 1.106 275 M CA 1.216 56.503 55.300 -0.022 0.000 1.086 275 M CB -0.756 31.813 32.600 -0.052 0.000 1.465 275 M HN 0.344 nan 8.290 nan 0.000 0.506 276 S N -0.062 115.653 115.700 0.026 0.000 2.617 276 S HA 0.426 4.896 4.470 0.000 0.000 0.283 276 S C 1.458 176.181 174.600 0.204 0.000 1.189 276 S CA 0.024 58.315 58.200 0.152 0.000 1.036 276 S CB 1.137 64.400 63.200 0.105 0.000 1.014 276 S HN 0.931 nan 8.310 nan 0.000 0.522 277 S N 3.006 118.895 115.700 0.316 0.000 2.515 277 S HA 0.041 4.511 4.470 0.000 0.000 0.231 277 S C 1.821 176.427 174.600 0.011 0.000 0.987 277 S CA 0.751 58.980 58.200 0.049 0.000 0.936 277 S CB -0.816 62.298 63.200 -0.144 0.000 0.766 277 S HN 0.921 nan 8.310 nan 0.000 0.528 278 G N 1.261 110.084 108.800 0.039 0.000 2.471 278 G HA2 0.134 4.095 3.960 0.000 0.000 0.219 278 G HA3 0.134 4.095 3.960 0.000 0.000 0.219 278 G C 1.545 176.456 174.900 0.019 0.000 1.125 278 G CA 0.476 45.586 45.100 0.016 0.000 0.775 278 G HN 0.734 nan 8.290 nan 0.000 0.548 279 A N 1.436 124.273 122.820 0.030 0.000 1.978 279 A HA -0.053 4.267 4.320 0.000 0.000 0.220 279 A C 2.347 179.937 177.584 0.009 0.000 1.170 279 A CA 1.832 53.881 52.037 0.021 0.000 0.636 279 A CB -0.402 18.613 19.000 0.024 0.000 0.810 279 A HN 0.621 nan 8.150 nan 0.000 0.448 280 M N -1.629 117.975 119.600 0.005 0.000 2.561 280 M HA 0.280 4.760 4.480 0.000 0.000 0.238 280 M C -0.385 175.910 176.300 -0.008 0.000 1.131 280 M CA 0.298 55.596 55.300 -0.002 0.000 1.046 280 M CB -0.036 32.562 32.600 -0.002 0.000 1.532 280 M HN -0.082 nan 8.290 nan 0.000 0.497 281 V N 2.336 122.245 119.914 -0.008 0.000 2.439 281 V HA 0.441 4.561 4.120 0.000 0.000 0.282 281 V C -0.185 175.900 176.094 -0.015 0.000 1.039 281 V CA -0.427 61.867 62.300 -0.011 0.000 0.913 281 V CB 1.239 33.056 31.823 -0.010 0.000 0.983 281 V HN 0.455 nan 8.190 nan 0.000 0.460 282 R N 3.094 123.580 120.500 -0.023 0.000 2.569 282 R HA 0.364 4.704 4.340 0.000 0.000 0.293 282 R C 0.070 176.344 176.300 -0.042 0.000 1.186 282 R CA -0.272 55.803 56.100 -0.040 0.000 0.956 282 R CB 1.574 31.843 30.300 -0.052 0.000 1.196 282 R HN 0.923 nan 8.270 nan 0.000 0.444 283 T N 0.084 114.612 114.554 -0.044 0.000 2.701 283 T HA 0.155 4.505 4.350 0.000 0.000 0.303 283 T C 0.417 175.086 174.700 -0.053 0.000 1.030 283 T CA -0.482 61.594 62.100 -0.039 0.000 1.010 283 T CB 0.746 69.589 68.868 -0.041 0.000 1.007 283 T HN 0.520 nan 8.240 nan 0.000 0.532 284 E N 1.603 121.778 120.200 -0.043 0.000 2.408 284 E HA 0.180 4.530 4.350 0.000 0.000 0.259 284 E C -2.343 174.225 176.600 -0.053 0.000 1.110 284 E CA -1.593 54.780 56.400 -0.046 0.000 0.929 284 E CB -0.183 29.495 29.700 -0.036 0.000 0.971 284 E HN 0.481 nan 8.360 nan 0.000 0.438 285 P HA -0.061 nan 4.420 nan 0.000 0.262 285 P C -1.001 176.293 177.300 -0.010 0.000 1.182 285 P CA 0.312 63.392 63.100 -0.033 0.000 0.761 285 P CB 0.411 32.096 31.700 -0.024 0.000 0.795 286 V N 7.085 127.016 119.914 0.029 0.000 2.394 286 V HA 0.276 4.396 4.120 0.000 0.000 0.282 286 V C -2.018 174.141 176.094 0.109 0.000 1.031 286 V CA -2.303 60.000 62.300 0.004 0.000 0.881 286 V CB 1.181 32.879 31.823 -0.207 0.000 0.982 286 V HN 0.474 nan 8.190 nan 0.000 0.451 287 P HA 0.071 nan 4.420 nan 0.000 0.264 287 P C -0.161 177.075 177.300 -0.108 0.000 1.183 287 P CA 0.114 63.076 63.100 -0.230 0.000 0.763 287 P CB 0.096 31.383 31.700 -0.687 0.000 0.807 288 C N 0.528 119.850 119.300 0.037 0.000 3.104 288 C HA 0.301 4.761 4.460 0.000 0.000 0.206 288 C C 0.066 175.123 174.990 0.111 0.000 1.429 288 C CA -0.859 58.288 59.018 0.216 0.000 1.105 288 C CB -1.175 26.688 27.740 0.205 0.000 1.904 288 C HN 0.364 nan 8.230 nan 0.000 0.626 289 D N 2.663 123.278 120.400 0.360 0.000 2.688 289 D HA 0.317 4.957 4.640 0.000 0.000 0.228 289 D C 0.371 176.687 176.300 0.027 0.000 1.116 289 D CA -0.039 54.013 54.000 0.086 0.000 1.023 289 D CB -0.381 40.521 40.800 0.170 0.000 1.100 289 D HN 0.614 nan 8.370 nan 0.000 0.487 290 F N -0.181 119.849 119.950 0.135 0.000 2.408 290 F HA 0.657 5.184 4.527 0.000 0.000 0.325 290 F C -0.344 175.552 175.800 0.159 0.000 1.082 290 F CA -1.492 56.570 58.000 0.104 0.000 1.032 290 F CB 0.459 39.496 39.000 0.061 0.000 1.259 290 F HN -0.216 nan 8.300 nan 0.000 0.503 291 V N 3.352 123.524 119.914 0.431 0.000 2.370 291 V HA 0.317 4.437 4.120 0.000 0.000 0.283 291 V C -0.466 175.964 176.094 0.559 0.000 1.023 291 V CA -0.708 61.822 62.300 0.384 0.000 0.857 291 V CB 1.207 33.139 31.823 0.183 0.000 0.985 291 V HN 0.789 nan 8.190 nan 0.000 0.443 292 L N 7.022 128.707 121.223 0.770 0.000 2.326 292 L HA 0.551 4.891 4.340 0.000 0.000 0.278 292 L C -0.274 176.762 176.870 0.275 0.000 1.092 292 L CA 0.488 55.560 54.840 0.387 0.000 0.810 292 L CB 1.458 43.639 42.059 0.203 0.000 1.153 292 L HN 0.422 nan 8.230 nan 0.000 0.439 293 V N 6.341 126.365 119.914 0.184 0.000 2.327 293 V HA 0.636 4.756 4.120 0.000 0.000 0.272 293 V C 0.337 176.449 176.094 0.029 0.000 1.019 293 V CA -0.316 62.112 62.300 0.214 0.000 0.814 293 V CB 0.726 32.785 31.823 0.393 0.000 1.040 293 V HN 1.006 nan 8.190 nan 0.000 0.440 294 A N 3.846 126.655 122.820 -0.018 0.000 2.302 294 A HA 0.971 5.291 4.320 0.000 0.000 0.285 294 A C 0.242 177.760 177.584 -0.109 0.000 1.105 294 A CA 0.250 52.200 52.037 -0.146 0.000 0.816 294 A CB 1.213 20.167 19.000 -0.076 0.000 1.067 294 A HN 1.310 nan 8.150 nan 0.000 0.489 295 A N 0.104 122.806 122.820 -0.197 0.000 2.593 295 A HA 0.995 5.315 4.320 0.000 0.000 0.290 295 A C -0.062 177.494 177.584 -0.047 0.000 1.126 295 A CA -0.065 51.934 52.037 -0.063 0.000 0.695 295 A CB 1.422 20.424 19.000 0.002 0.000 1.290 295 A HN 2.563 nan 8.150 nan 0.000 0.414 296 G N -0.144 108.671 108.800 0.025 0.000 2.320 296 G HA2 0.437 4.397 3.960 0.000 0.000 0.296 296 G HA3 0.437 4.397 3.960 0.000 0.000 0.296 296 G C -1.426 173.513 174.900 0.065 0.000 1.306 296 G CA -0.360 44.756 45.100 0.028 0.000 0.836 296 G HN 0.831 nan 8.290 nan 0.000 0.517 297 N N -1.331 117.404 118.700 0.059 0.000 2.725 297 N HA 0.475 5.215 4.740 0.000 0.000 0.312 297 N C 1.996 177.547 175.510 0.068 0.000 1.295 297 N CA -0.950 52.149 53.050 0.081 0.000 0.914 297 N CB 1.377 39.904 38.487 0.067 0.000 1.177 297 N HN 0.329 nan 8.380 nan 0.000 0.601 298 L N 0.227 121.490 121.223 0.067 0.000 2.189 298 L HA -0.196 4.144 4.340 0.000 0.000 0.214 298 L C 1.721 178.596 176.870 0.007 0.000 1.097 298 L CA 1.365 56.219 54.840 0.023 0.000 0.764 298 L CB -0.507 41.555 42.059 0.004 0.000 0.900 298 L HN 0.652 nan 8.230 nan 0.000 0.436 299 D N -0.943 119.466 120.400 0.014 0.000 2.224 299 D HA -0.156 4.484 4.640 0.000 0.000 0.205 299 D C 1.780 178.083 176.300 0.006 0.000 0.965 299 D CA 1.585 55.590 54.000 0.007 0.000 0.852 299 D CB -0.354 40.452 40.800 0.009 0.000 0.947 299 D HN 0.168 nan 8.370 nan 0.000 0.494 300 T N 0.884 115.445 114.554 0.011 0.000 2.665 300 T HA -0.143 4.207 4.350 0.000 0.000 0.268 300 T C 2.197 176.901 174.700 0.007 0.000 1.035 300 T CA 2.134 64.239 62.100 0.008 0.000 1.151 300 T CB -0.522 68.353 68.868 0.012 0.000 0.862 300 T HN 0.100 nan 8.240 nan 0.000 0.438 301 V N 2.460 122.378 119.914 0.006 0.000 2.233 301 V HA -0.265 3.855 4.120 0.000 0.000 0.252 301 V C 2.186 178.279 176.094 -0.001 0.000 1.063 301 V CA 2.144 64.445 62.300 0.001 0.000 1.032 301 V CB -0.669 31.148 31.823 -0.010 0.000 0.645 301 V HN 0.468 nan 8.190 nan 0.000 0.446 302 D N -0.730 119.667 120.400 -0.004 0.000 2.347 302 D HA -0.037 4.603 4.640 0.000 0.000 0.215 302 D C 2.100 178.403 176.300 0.005 0.000 0.976 302 D CA 0.715 54.713 54.000 -0.002 0.000 0.884 302 D CB -0.020 40.776 40.800 -0.006 0.000 0.915 302 D HN 0.525 nan 8.370 nan 0.000 0.526 303 K N 0.249 120.653 120.400 0.007 0.000 2.323 303 K HA 0.126 4.446 4.320 0.000 0.000 0.197 303 K C 1.320 177.933 176.600 0.022 0.000 1.043 303 K CA -0.018 56.276 56.287 0.012 0.000 0.997 303 K CB 0.278 32.782 32.500 0.007 0.000 0.807 303 K HN 0.227 nan 8.250 nan 0.000 0.497 304 M N 0.172 119.785 119.600 0.023 0.000 2.226 304 M HA 0.134 4.614 4.480 0.000 0.000 0.324 304 M C 0.063 176.412 176.300 0.082 0.000 1.112 304 M CA -0.270 55.054 55.300 0.041 0.000 1.176 304 M CB 0.219 32.834 32.600 0.024 0.000 1.430 304 M HN -0.091 nan 8.290 nan 0.000 0.462 305 H N 2.910 121.970 119.070 -0.017 0.000 3.187 305 H HA 0.123 4.679 4.556 0.000 0.000 0.286 305 H C -2.215 173.109 175.328 -0.006 0.000 0.944 305 H CA -1.022 55.019 56.048 -0.012 0.000 1.429 305 H CB 0.164 29.916 29.762 -0.016 0.000 1.483 305 H HN 0.451 nan 8.280 nan 0.000 0.555 306 P HA -0.215 nan 4.420 nan 0.000 0.216 306 P C 1.079 178.211 177.300 -0.279 0.000 1.150 306 P CA 2.357 65.348 63.100 -0.180 0.000 0.843 306 P CB 0.087 31.716 31.700 -0.118 0.000 0.787 307 A N -1.087 121.380 122.820 -0.589 0.000 1.972 307 A HA -0.164 4.156 4.320 0.000 0.000 0.219 307 A C 2.092 179.552 177.584 -0.207 0.000 1.169 307 A CA 1.317 53.117 52.037 -0.394 0.000 0.635 307 A CB -1.503 17.224 19.000 -0.455 0.000 0.810 307 A HN 0.163 nan 8.150 nan 0.000 0.446 308 L N -0.341 120.768 121.223 -0.191 0.000 2.044 308 L HA -0.015 4.325 4.340 0.000 0.000 0.205 308 L C 2.384 179.243 176.870 -0.018 0.000 1.075 308 L CA 2.126 56.952 54.840 -0.024 0.000 0.747 308 L CB -0.637 41.456 42.059 0.056 0.000 0.903 308 L HN 0.422 nan 8.230 nan 0.000 0.435 309 R N -1.071 119.410 120.500 -0.032 0.000 2.081 309 R HA -0.173 4.167 4.340 0.000 0.000 0.235 309 R C 2.466 178.764 176.300 -0.002 0.000 1.131 309 R CA 1.590 57.684 56.100 -0.009 0.000 0.960 309 R CB -0.469 29.822 30.300 -0.015 0.000 0.856 309 R HN 0.503 nan 8.270 nan 0.000 0.436 310 S N 0.105 115.792 115.700 -0.023 0.000 2.383 310 S HA -0.188 4.283 4.470 0.000 0.000 0.229 310 S C 1.961 176.592 174.600 0.052 0.000 1.030 310 S CA 1.531 59.728 58.200 -0.006 0.000 1.002 310 S CB -0.196 62.989 63.200 -0.025 0.000 0.829 310 S HN 0.313 nan 8.310 nan 0.000 0.467 311 R N 1.100 121.650 120.500 0.083 0.000 2.073 311 R HA 0.104 4.445 4.340 0.000 0.000 0.234 311 R C 2.088 178.533 176.300 0.243 0.000 1.134 311 R CA 1.930 58.151 56.100 0.201 0.000 0.952 311 R CB -0.833 29.523 30.300 0.094 0.000 0.850 311 R HN 0.559 nan 8.270 nan 0.000 0.433 312 I N -0.041 120.609 120.570 0.133 0.000 2.226 312 I HA -0.231 3.939 4.170 0.000 0.000 0.245 312 I C 2.662 178.825 176.117 0.077 0.000 1.100 312 I CA 1.391 62.776 61.300 0.141 0.000 1.374 312 I CB -0.359 37.703 38.000 0.104 0.000 1.057 312 I HN 0.224 nan 8.210 nan 0.000 0.413 313 R N 1.052 121.571 120.500 0.031 0.000 2.096 313 R HA -0.134 4.206 4.340 0.000 0.000 0.235 313 R C 2.170 178.400 176.300 -0.117 0.000 1.127 313 R CA 1.653 57.735 56.100 -0.030 0.000 0.968 313 R CB -0.345 29.942 30.300 -0.023 0.000 0.861 313 R HN 0.425 nan 8.270 nan 0.000 0.440 314 G N -1.734 106.979 108.800 -0.145 0.000 2.683 314 G HA2 -0.112 3.848 3.960 0.000 0.000 0.213 314 G HA3 -0.112 3.848 3.960 0.000 0.000 0.213 314 G C 0.348 174.816 174.900 -0.720 0.000 1.142 314 G CA 0.133 44.981 45.100 -0.420 0.000 0.793 314 G HN 0.360 nan 8.290 nan 0.000 0.534 315 Y N -0.494 119.768 120.300 -0.064 0.000 2.626 315 Y HA 0.445 4.995 4.550 0.000 0.000 0.248 315 Y C 1.273 177.108 175.900 -0.109 0.000 1.147 315 Y CA -0.299 57.762 58.100 -0.064 0.000 1.219 315 Y CB 1.168 39.634 38.460 0.009 0.000 1.279 315 Y HN 0.243 nan 8.280 nan 0.000 0.541 316 G N -1.139 107.606 108.800 -0.092 0.000 2.896 316 G HA2 0.492 4.452 3.960 0.000 0.000 0.247 316 G HA3 0.492 4.452 3.960 0.000 0.000 0.247 316 G C -2.090 172.539 174.900 -0.451 0.000 1.187 316 G CA -0.543 44.461 45.100 -0.160 0.000 0.837 316 G HN -0.098 nan 8.290 nan 0.000 0.559 317 Y N 0.106 120.456 120.300 0.083 0.000 2.512 317 Y HA 0.590 5.140 4.550 0.000 0.000 0.348 317 Y C -0.129 175.818 175.900 0.079 0.000 0.990 317 Y CA -0.760 57.382 58.100 0.070 0.000 1.033 317 Y CB 2.476 40.965 38.460 0.048 0.000 1.259 317 Y HN 0.330 nan 8.280 nan 0.000 0.461 318 E N 1.901 122.241 120.200 0.234 0.000 2.171 318 E HA 0.661 5.012 4.350 0.000 0.000 0.271 318 E C -1.452 175.277 176.600 0.216 0.000 0.916 318 E CA -0.840 55.667 56.400 0.180 0.000 0.774 318 E CB 2.551 32.327 29.700 0.127 0.000 1.128 318 E HN 0.279 nan 8.360 nan 0.000 0.403 319 V N 3.199 123.229 119.914 0.195 0.000 2.638 319 V HA 0.196 4.316 4.120 0.000 0.000 0.306 319 V C -1.278 174.968 176.094 0.254 0.000 1.052 319 V CA -0.962 61.467 62.300 0.214 0.000 0.885 319 V CB 1.452 33.334 31.823 0.099 0.000 0.999 319 V HN 0.600 nan 8.190 nan 0.000 0.424 320 Y N 5.725 126.101 120.300 0.127 0.000 2.353 320 Y HA 0.579 5.129 4.550 0.000 0.000 0.340 320 Y C 0.036 175.988 175.900 0.086 0.000 0.972 320 Y CA -1.621 56.532 58.100 0.088 0.000 1.157 320 Y CB 1.259 39.760 38.460 0.069 0.000 1.157 320 Y HN 0.540 nan 8.280 nan 0.000 0.495 321 M N 6.737 126.173 119.600 -0.273 0.000 2.238 321 M HA 0.189 4.669 4.480 0.000 0.000 0.350 321 M C 0.236 176.213 176.300 -0.540 0.000 1.321 321 M CA 0.540 55.660 55.300 -0.299 0.000 1.097 321 M CB -0.018 32.484 32.600 -0.163 0.000 1.713 321 M HN 0.639 nan 8.290 nan 0.000 0.455 322 R N 1.337 121.658 120.500 -0.298 0.000 2.615 322 R HA 0.288 4.628 4.340 0.000 0.000 0.270 322 R C 1.090 177.279 176.300 -0.186 0.000 1.081 322 R CA -0.024 55.927 56.100 -0.249 0.000 1.154 322 R CB 0.316 30.551 30.300 -0.109 0.000 1.063 322 R HN 0.754 nan 8.270 nan 0.000 0.519 323 T N -3.634 110.836 114.554 -0.140 0.000 3.044 323 T HA 0.065 4.415 4.350 0.000 0.000 0.260 323 T C 0.535 175.197 174.700 -0.063 0.000 1.019 323 T CA -0.103 61.940 62.100 -0.095 0.000 0.921 323 T CB 0.172 68.997 68.868 -0.072 0.000 1.053 323 T HN 0.726 nan 8.240 nan 0.000 0.533 324 T N 0.041 114.570 114.554 -0.042 0.000 2.843 324 T HA 0.734 5.084 4.350 0.000 0.000 0.302 324 T C -0.995 173.742 174.700 0.063 0.000 1.232 324 T CA -1.137 60.968 62.100 0.009 0.000 1.009 324 T CB 2.248 71.127 68.868 0.019 0.000 1.254 324 T HN 0.479 nan 8.240 nan 0.000 0.504 325 M N -0.809 118.853 119.600 0.104 0.000 2.531 325 M HA 0.704 5.184 4.480 0.000 0.000 0.286 325 M C -3.263 173.056 176.300 0.032 0.000 1.232 325 M CA -2.218 53.127 55.300 0.075 0.000 0.877 325 M CB 2.078 34.673 32.600 -0.009 0.000 1.726 325 M HN 0.242 nan 8.290 nan 0.000 0.463 326 P HA 0.026 nan 4.420 nan 0.000 0.265 326 P C -1.081 176.087 177.300 -0.221 0.000 1.187 326 P CA 0.332 63.199 63.100 -0.389 0.000 0.766 326 P CB 0.299 31.848 31.700 -0.252 0.000 0.820 327 D N 2.591 122.853 120.400 -0.228 0.000 2.508 327 D HA 0.101 4.741 4.640 0.000 0.000 0.224 327 D C -0.288 175.965 176.300 -0.079 0.000 1.171 327 D CA -0.049 53.890 54.000 -0.102 0.000 1.006 327 D CB -0.500 40.271 40.800 -0.048 0.000 1.073 327 D HN 0.240 nan 8.370 nan 0.000 0.513 328 T N -0.156 114.357 114.554 -0.068 0.000 2.950 328 T HA 0.314 4.664 4.350 0.000 0.000 0.288 328 T C 1.762 176.446 174.700 -0.026 0.000 1.035 328 T CA -0.912 61.161 62.100 -0.046 0.000 1.028 328 T CB 1.072 69.911 68.868 -0.049 0.000 1.109 328 T HN -0.016 nan 8.240 nan 0.000 0.514 329 I N 0.511 121.072 120.570 -0.015 0.000 2.208 329 I HA -0.098 4.072 4.170 0.000 0.000 0.245 329 I C 2.566 178.680 176.117 -0.005 0.000 1.097 329 I CA 1.592 62.890 61.300 -0.003 0.000 1.363 329 I CB -1.361 36.639 38.000 0.002 0.000 1.051 329 I HN 0.812 nan 8.210 nan 0.000 0.413 330 E N 1.636 121.829 120.200 -0.012 0.000 2.077 330 E HA -0.202 4.148 4.350 0.000 0.000 0.193 330 E C 1.871 178.460 176.600 -0.019 0.000 0.989 330 E CA 1.452 57.843 56.400 -0.014 0.000 0.800 330 E CB -0.238 29.452 29.700 -0.017 0.000 0.746 330 E HN 0.372 nan 8.360 nan 0.000 0.452 331 N N 0.167 118.851 118.700 -0.027 0.000 2.270 331 N HA -0.063 4.677 4.740 0.000 0.000 0.181 331 N C 1.743 177.235 175.510 -0.030 0.000 1.016 331 N CA 0.851 53.880 53.050 -0.035 0.000 0.870 331 N CB -0.187 38.271 38.487 -0.048 0.000 0.979 331 N HN 0.196 nan 8.380 nan 0.000 0.431 332 R N 0.525 121.014 120.500 -0.018 0.000 2.092 332 R HA -0.031 4.309 4.340 0.000 0.000 0.231 332 R C 2.117 178.422 176.300 0.009 0.000 1.119 332 R CA 0.902 57.000 56.100 -0.003 0.000 0.970 332 R CB -0.135 30.172 30.300 0.013 0.000 0.864 332 R HN 0.066 nan 8.270 nan 0.000 0.440 333 R N 1.901 122.404 120.500 0.005 0.000 2.105 333 R HA -0.117 4.224 4.340 0.000 0.000 0.239 333 R C 1.526 177.815 176.300 -0.020 0.000 1.135 333 R CA 1.700 57.799 56.100 -0.002 0.000 0.967 333 R CB -0.105 30.192 30.300 -0.005 0.000 0.861 333 R HN 0.119 nan 8.270 nan 0.000 0.442 334 K N -0.045 120.345 120.400 -0.017 0.000 2.217 334 K HA -0.037 4.283 4.320 0.000 0.000 0.202 334 K C 1.938 178.547 176.600 0.015 0.000 1.051 334 K CA 1.196 57.475 56.287 -0.012 0.000 0.952 334 K CB -0.094 32.393 32.500 -0.021 0.000 0.736 334 K HN 0.235 nan 8.250 nan 0.000 0.453 335 L N 0.769 121.997 121.223 0.009 0.000 2.291 335 L HA -0.117 4.223 4.340 0.000 0.000 0.214 335 L C 2.163 179.083 176.870 0.083 0.000 1.120 335 L CA 0.491 55.361 54.840 0.050 0.000 0.799 335 L CB -0.222 41.835 42.059 -0.003 0.000 0.925 335 L HN -0.027 nan 8.230 nan 0.000 0.446 336 V N -0.453 119.464 119.914 0.006 0.000 2.379 336 V HA -0.294 3.827 4.120 0.000 0.000 0.245 336 V C 2.413 178.428 176.094 -0.131 0.000 1.044 336 V CA 1.694 63.942 62.300 -0.088 0.000 1.036 336 V CB -0.474 31.238 31.823 -0.185 0.000 0.664 336 V HN 0.515 nan 8.190 nan 0.000 0.453 337 Q N -0.603 119.147 119.800 -0.084 0.000 2.124 337 Q HA -0.258 4.082 4.340 0.000 0.000 0.202 337 Q C 2.188 178.156 176.000 -0.054 0.000 0.977 337 Q CA 2.144 57.897 55.803 -0.084 0.000 0.850 337 Q CB -0.239 28.470 28.738 -0.049 0.000 0.901 337 Q HN 0.607 nan 8.270 nan 0.000 0.429 338 F N 0.614 120.487 119.950 -0.127 0.000 2.065 338 F HA -0.265 4.262 4.527 0.000 0.000 0.298 338 F C 1.991 177.692 175.800 -0.165 0.000 1.112 338 F CA 1.743 59.668 58.000 -0.125 0.000 1.212 338 F CB -0.634 38.302 39.000 -0.106 0.000 0.975 338 F HN -0.091 nan 8.300 nan 0.000 0.476 339 V N 0.725 120.476 119.914 -0.272 0.000 2.332 339 V HA -0.340 3.780 4.120 0.000 0.000 0.248 339 V C 2.772 178.592 176.094 -0.457 0.000 1.055 339 V CA 1.927 63.928 62.300 -0.498 0.000 1.038 339 V CB -1.750 29.820 31.823 -0.422 0.000 0.651 339 V HN 0.537 nan 8.190 nan 0.000 0.450 340 A N 0.681 123.328 122.820 -0.288 0.000 1.877 340 A HA -0.295 4.025 4.320 0.000 0.000 0.216 340 A C 2.270 179.745 177.584 -0.182 0.000 1.186 340 A CA 2.054 53.982 52.037 -0.182 0.000 0.620 340 A CB -0.553 18.353 19.000 -0.158 0.000 0.822 340 A HN 0.768 nan 8.150 nan 0.000 0.443 341 Q N -1.323 118.341 119.800 -0.226 0.000 2.224 341 Q HA -0.138 4.202 4.340 0.000 0.000 0.203 341 Q C 1.407 177.249 176.000 -0.264 0.000 0.970 341 Q CA 1.278 56.958 55.803 -0.203 0.000 0.865 341 Q CB -0.296 28.339 28.738 -0.171 0.000 0.922 341 Q HN 0.561 nan 8.270 nan 0.000 0.445 342 E N 1.071 121.016 120.200 -0.424 0.000 2.072 342 E HA -0.080 4.270 4.350 0.000 0.000 0.190 342 E C 2.302 178.734 176.600 -0.279 0.000 0.982 342 E CA 1.025 57.168 56.400 -0.428 0.000 0.803 342 E CB -0.124 29.170 29.700 -0.676 0.000 0.755 342 E HN 0.229 nan 8.360 nan 0.000 0.453 343 V N 1.777 121.526 119.914 -0.274 0.000 2.343 343 V HA -0.255 3.865 4.120 0.000 0.000 0.247 343 V C 2.558 178.568 176.094 -0.141 0.000 1.051 343 V CA 1.983 64.172 62.300 -0.184 0.000 1.036 343 V CB -0.417 31.308 31.823 -0.164 0.000 0.654 343 V HN 0.218 nan 8.190 nan 0.000 0.451 344 K N 0.030 120.364 120.400 -0.111 0.000 2.057 344 K HA -0.203 4.117 4.320 0.000 0.000 0.207 344 K C 2.414 178.966 176.600 -0.079 0.000 1.049 344 K CA 1.584 57.831 56.287 -0.067 0.000 0.931 344 K CB -0.171 32.305 32.500 -0.041 0.000 0.714 344 K HN 0.254 nan 8.250 nan 0.000 0.440 345 R N 0.340 120.777 120.500 -0.105 0.000 2.092 345 R HA -0.150 4.190 4.340 0.000 0.000 0.231 345 R C 1.721 177.972 176.300 -0.082 0.000 1.119 345 R CA 2.020 58.064 56.100 -0.094 0.000 0.970 345 R CB -0.189 30.042 30.300 -0.115 0.000 0.864 345 R HN 0.287 nan 8.270 nan 0.000 0.440 346 D N -1.478 118.867 120.400 -0.092 0.000 2.097 346 D HA -0.063 4.577 4.640 0.000 0.000 0.197 346 D C 1.175 177.442 176.300 -0.055 0.000 0.984 346 D CA 2.085 56.044 54.000 -0.069 0.000 0.826 346 D CB 0.009 40.768 40.800 -0.068 0.000 0.973 346 D HN 0.383 nan 8.370 nan 0.000 0.460 347 G N -0.130 108.632 108.800 -0.064 0.000 2.189 347 G HA2 -0.380 3.581 3.960 0.000 0.000 0.267 347 G HA3 -0.380 3.581 3.960 0.000 0.000 0.267 347 G C 1.029 175.900 174.900 -0.047 0.000 0.975 347 G CA 0.875 45.943 45.100 -0.054 0.000 0.644 347 G HN 0.477 nan 8.290 nan 0.000 0.537 348 K N -0.171 120.203 120.400 -0.043 0.000 2.402 348 K HA 0.452 4.772 4.320 0.000 0.000 0.204 348 K C 0.893 177.475 176.600 -0.031 0.000 1.056 348 K CA 0.379 56.646 56.287 -0.033 0.000 1.069 348 K CB 0.653 33.139 32.500 -0.023 0.000 0.888 348 K HN 0.698 nan 8.250 nan 0.000 0.546 349 I N -1.771 118.776 120.570 -0.037 0.000 2.846 349 I HA 0.593 4.763 4.170 0.000 0.000 0.307 349 I C -2.709 173.381 176.117 -0.045 0.000 1.053 349 I CA -2.833 58.459 61.300 -0.014 0.000 1.050 349 I CB 1.657 39.687 38.000 0.049 0.000 1.239 349 I HN -0.232 nan 8.210 nan 0.000 0.439 350 P HA 0.222 nan 4.420 nan 0.000 0.275 350 P C -0.798 176.555 177.300 0.089 0.000 1.266 350 P CA -0.033 63.063 63.100 -0.006 0.000 0.793 350 P CB 0.485 32.190 31.700 0.007 0.000 1.074 351 H N -0.504 118.766 119.070 0.334 0.000 2.603 351 H HA 0.238 4.794 4.556 0.000 0.000 0.370 351 H C -0.052 175.568 175.328 0.487 0.000 1.225 351 H CA 0.393 56.676 56.048 0.392 0.000 1.410 351 H CB 0.125 30.069 29.762 0.303 0.000 1.495 351 H HN 0.330 nan 8.280 nan 0.000 0.602 352 F N 0.571 120.668 119.950 0.244 0.000 2.399 352 F HA 0.119 4.646 4.527 0.000 0.000 0.334 352 F C 1.188 177.070 175.800 0.137 0.000 1.097 352 F CA -0.851 57.251 58.000 0.171 0.000 1.076 352 F CB 1.306 40.391 39.000 0.142 0.000 1.162 352 F HN 0.441 nan 8.300 nan 0.000 0.495 353 T N -0.813 113.847 114.554 0.176 0.000 2.788 353 T HA 0.157 4.507 4.350 0.000 0.000 0.287 353 T C 1.128 175.893 174.700 0.107 0.000 1.007 353 T CA -0.768 61.361 62.100 0.049 0.000 1.005 353 T CB 1.372 70.224 68.868 -0.027 0.000 1.012 353 T HN 0.737 nan 8.240 nan 0.000 0.530 354 K N 0.164 120.490 120.400 -0.123 0.000 2.063 354 K HA -0.174 4.146 4.320 0.000 0.000 0.208 354 K C 2.067 178.630 176.600 -0.061 0.000 1.048 354 K CA 1.660 57.761 56.287 -0.309 0.000 0.928 354 K CB -0.208 31.873 32.500 -0.698 0.000 0.713 354 K HN 0.650 nan 8.250 nan 0.000 0.442 355 E N 0.242 120.412 120.200 -0.050 0.000 2.085 355 E HA -0.175 4.175 4.350 0.000 0.000 0.194 355 E C 1.776 178.412 176.600 0.059 0.000 0.994 355 E CA 1.465 57.863 56.400 -0.004 0.000 0.801 355 E CB -0.295 29.395 29.700 -0.017 0.000 0.743 355 E HN 0.443 nan 8.360 nan 0.000 0.453 356 A N 0.308 123.182 122.820 0.091 0.000 1.898 356 A HA -0.131 4.189 4.320 0.000 0.000 0.216 356 A C 2.468 180.239 177.584 0.312 0.000 1.181 356 A CA 1.362 53.487 52.037 0.146 0.000 0.620 356 A CB -0.635 18.382 19.000 0.028 0.000 0.819 356 A HN 0.155 nan 8.150 nan 0.000 0.442 357 V N 0.352 120.483 119.914 0.361 0.000 2.407 357 V HA -0.266 3.855 4.120 0.000 0.000 0.248 357 V C 2.357 178.581 176.094 0.215 0.000 1.055 357 V CA 2.212 64.711 62.300 0.332 0.000 1.049 357 V CB -0.901 31.168 31.823 0.409 0.000 0.662 357 V HN 0.636 nan 8.190 nan 0.000 0.455 358 E N -0.100 120.198 120.200 0.163 0.000 2.110 358 E HA -0.284 4.066 4.350 0.000 0.000 0.193 358 E C 2.225 178.875 176.600 0.084 0.000 0.988 358 E CA 1.391 57.851 56.400 0.101 0.000 0.804 358 E CB -0.116 29.618 29.700 0.057 0.000 0.745 358 E HN 0.549 nan 8.360 nan 0.000 0.458 359 E N 0.965 121.222 120.200 0.095 0.000 2.110 359 E HA -0.158 4.192 4.350 0.000 0.000 0.193 359 E C 1.869 178.520 176.600 0.085 0.000 0.988 359 E CA 0.734 57.181 56.400 0.078 0.000 0.804 359 E CB -0.054 29.693 29.700 0.079 0.000 0.745 359 E HN 0.129 nan 8.360 nan 0.000 0.458 360 I N 0.177 120.827 120.570 0.133 0.000 2.226 360 I HA -0.218 3.952 4.170 0.000 0.000 0.245 360 I C 2.210 178.361 176.117 0.057 0.000 1.100 360 I CA 0.841 62.217 61.300 0.127 0.000 1.374 360 I CB -1.022 37.084 38.000 0.177 0.000 1.057 360 I HN 0.074 nan 8.210 nan 0.000 0.413 361 V N 0.859 120.804 119.914 0.052 0.000 2.427 361 V HA -0.209 3.911 4.120 0.000 0.000 0.248 361 V C 2.614 178.680 176.094 -0.046 0.000 1.051 361 V CA 1.419 63.721 62.300 0.004 0.000 1.048 361 V CB -0.701 31.137 31.823 0.025 0.000 0.666 361 V HN 0.373 nan 8.190 nan 0.000 0.456 362 R N -0.287 120.196 120.500 -0.028 0.000 2.120 362 R HA -0.125 4.215 4.340 0.000 0.000 0.234 362 R C 2.315 178.534 176.300 -0.134 0.000 1.123 362 R CA 1.126 57.182 56.100 -0.073 0.000 0.975 362 R CB -0.230 30.064 30.300 -0.009 0.000 0.866 362 R HN 0.482 nan 8.270 nan 0.000 0.446 363 E N 0.694 120.852 120.200 -0.069 0.000 2.072 363 E HA -0.101 4.249 4.350 0.000 0.000 0.191 363 E C 1.985 178.514 176.600 -0.119 0.000 0.985 363 E CA 1.210 57.568 56.400 -0.069 0.000 0.801 363 E CB -0.170 29.526 29.700 -0.007 0.000 0.750 363 E HN 0.303 nan 8.360 nan 0.000 0.452 364 A N 1.195 123.945 122.820 -0.117 0.000 1.972 364 A HA -0.229 4.091 4.320 0.000 0.000 0.219 364 A C 2.104 179.570 177.584 -0.196 0.000 1.169 364 A CA 1.461 53.416 52.037 -0.137 0.000 0.635 364 A CB -0.408 18.518 19.000 -0.124 0.000 0.810 364 A HN 0.232 nan 8.150 nan 0.000 0.446 365 Q N -0.533 119.081 119.800 -0.310 0.000 2.083 365 Q HA -0.110 4.230 4.340 0.000 0.000 0.198 365 Q C 2.031 177.566 176.000 -0.775 0.000 0.969 365 Q CA 1.484 56.955 55.803 -0.554 0.000 0.838 365 Q CB -0.168 28.082 28.738 -0.814 0.000 0.900 365 Q HN 0.627 nan 8.270 nan 0.000 0.436 366 K N 0.576 120.566 120.400 -0.683 0.000 2.097 366 K HA -0.093 4.227 4.320 0.000 0.000 0.205 366 K C 1.886 178.414 176.600 -0.120 0.000 1.050 366 K CA 0.959 57.025 56.287 -0.369 0.000 0.938 366 K CB 0.047 32.455 32.500 -0.154 0.000 0.718 366 K HN 0.050 nan 8.250 nan 0.000 0.442 367 R N -0.023 120.406 120.500 -0.119 0.000 2.297 367 R HA 0.118 4.458 4.340 0.000 0.000 0.197 367 R C 1.984 178.261 176.300 -0.039 0.000 0.943 367 R CA 0.393 56.462 56.100 -0.052 0.000 1.038 367 R CB 0.106 30.376 30.300 -0.051 0.000 0.957 367 R HN 0.129 nan 8.270 nan 0.000 0.484 368 A N 0.858 123.647 122.820 -0.051 0.000 1.877 368 A HA 0.002 4.322 4.320 0.000 0.000 0.216 368 A C 1.777 179.370 177.584 0.014 0.000 1.186 368 A CA 1.462 53.492 52.037 -0.011 0.000 0.620 368 A CB -0.724 18.290 19.000 0.024 0.000 0.822 368 A HN 0.417 nan 8.150 nan 0.000 0.443 369 G N -1.602 107.228 108.800 0.049 0.000 2.176 369 G HA2 -0.254 3.706 3.960 0.000 0.000 0.252 369 G HA3 -0.254 3.706 3.960 0.000 0.000 0.252 369 G C 0.171 175.095 174.900 0.040 0.000 1.024 369 G CA 0.679 45.811 45.100 0.054 0.000 0.755 369 G HN 0.950 nan 8.290 nan 0.000 0.507 370 R N -0.060 120.478 120.500 0.064 0.000 2.603 370 R HA 0.341 4.681 4.340 0.000 0.000 0.280 370 R C 0.444 176.831 176.300 0.145 0.000 1.185 370 R CA -0.522 55.591 56.100 0.022 0.000 1.039 370 R CB 0.746 30.949 30.300 -0.161 0.000 1.247 370 R HN 0.415 nan 8.270 nan 0.000 0.413 371 K N 2.369 122.865 120.400 0.159 0.000 2.527 371 K HA 0.161 4.481 4.320 0.000 0.000 0.278 371 K C 0.626 177.416 176.600 0.318 0.000 0.981 371 K CA 0.827 57.244 56.287 0.217 0.000 1.009 371 K CB 0.504 33.076 32.500 0.121 0.000 0.895 371 K HN 0.786 nan 8.250 nan 0.000 0.493 372 G N 1.531 110.487 108.800 0.260 0.000 2.168 372 G HA2 -0.249 3.711 3.960 0.000 0.000 0.257 372 G HA3 -0.249 3.711 3.960 0.000 0.000 0.257 372 G C -0.325 174.575 174.900 -0.000 0.000 0.997 372 G CA 0.466 45.652 45.100 0.145 0.000 0.708 372 G HN 0.900 nan 8.290 nan 0.000 0.520 373 H N -1.637 117.468 119.070 0.059 0.000 2.908 373 H HA 0.712 5.268 4.556 0.000 0.000 0.350 373 H C -0.298 175.015 175.328 -0.024 0.000 1.217 373 H CA -0.769 55.287 56.048 0.014 0.000 1.168 373 H CB 1.851 31.619 29.762 0.011 0.000 1.891 373 H HN 0.109 nan 8.280 nan 0.000 0.566 374 L N 0.460 121.722 121.223 0.065 0.000 2.354 374 L HA 0.262 4.602 4.340 0.000 0.000 0.269 374 L C 0.598 177.450 176.870 -0.031 0.000 1.005 374 L CA -0.688 54.134 54.840 -0.030 0.000 0.819 374 L CB 2.327 44.346 42.059 -0.067 0.000 1.311 374 L HN 0.498 nan 8.230 nan 0.000 0.423 375 T N 1.160 115.669 114.554 -0.076 0.000 2.898 375 T HA 0.325 4.675 4.350 0.000 0.000 0.301 375 T C 0.533 175.163 174.700 -0.118 0.000 1.049 375 T CA 0.055 62.107 62.100 -0.081 0.000 1.095 375 T CB 0.332 69.147 68.868 -0.089 0.000 0.976 375 T HN 0.466 nan 8.240 nan 0.000 0.539 376 L N 3.393 124.551 121.223 -0.107 0.000 3.014 376 L HA 0.328 4.668 4.340 0.000 0.000 0.263 376 L C 1.082 177.877 176.870 -0.125 0.000 1.207 376 L CA -0.084 54.676 54.840 -0.134 0.000 1.017 376 L CB 0.174 42.171 42.059 -0.103 0.000 1.360 376 L HN 0.495 nan 8.230 nan 0.000 0.560 377 R N 0.815 121.250 120.500 -0.107 0.000 3.701 377 R HA 0.188 4.528 4.340 0.000 0.000 0.210 377 R C 0.983 177.227 176.300 -0.093 0.000 1.598 377 R CA -0.162 55.895 56.100 -0.073 0.000 1.427 377 R CB 0.168 30.441 30.300 -0.045 0.000 1.339 377 R HN 0.340 nan 8.270 nan 0.000 0.720 378 L N 0.251 121.398 121.223 -0.126 0.000 2.478 378 L HA -0.032 4.308 4.340 0.000 0.000 0.223 378 L C 2.519 179.428 176.870 0.065 0.000 1.140 378 L CA 0.744 55.487 54.840 -0.162 0.000 0.842 378 L CB -0.283 41.577 42.059 -0.332 0.000 0.953 378 L HN 0.442 nan 8.230 nan 0.000 0.452 379 R N 0.535 121.065 120.500 0.049 0.000 2.075 379 R HA -0.152 4.188 4.340 0.000 0.000 0.232 379 R C 1.717 178.063 176.300 0.077 0.000 1.126 379 R CA 1.644 57.789 56.100 0.075 0.000 0.963 379 R CB 0.033 30.359 30.300 0.044 0.000 0.858 379 R HN 0.262 nan 8.270 nan 0.000 0.435 380 D N 0.739 121.168 120.400 0.048 0.000 2.084 380 D HA -0.180 4.460 4.640 0.000 0.000 0.194 380 D C 1.851 178.193 176.300 0.069 0.000 0.990 380 D CA 0.927 54.954 54.000 0.046 0.000 0.826 380 D CB -0.288 40.527 40.800 0.024 0.000 0.971 380 D HN 0.140 nan 8.370 nan 0.000 0.453 381 L N 0.862 122.123 121.223 0.063 0.000 2.079 381 L HA -0.031 4.309 4.340 0.000 0.000 0.210 381 L C 2.212 179.230 176.870 0.247 0.000 1.081 381 L CA 1.774 56.678 54.840 0.107 0.000 0.752 381 L CB -0.797 41.256 42.059 -0.011 0.000 0.896 381 L HN 0.078 nan 8.230 nan 0.000 0.433 382 G N -1.545 107.445 108.800 0.318 0.000 2.422 382 G HA2 -0.177 3.784 3.960 0.000 0.000 0.218 382 G HA3 -0.177 3.784 3.960 0.000 0.000 0.218 382 G C 1.531 176.489 174.900 0.097 0.000 1.140 382 G CA 0.521 45.757 45.100 0.227 0.000 0.775 382 G HN 0.557 nan 8.290 nan 0.000 0.545 383 G N 1.024 109.882 108.800 0.096 0.000 2.422 383 G HA2 -0.116 3.845 3.960 0.000 0.000 0.218 383 G HA3 -0.116 3.845 3.960 0.000 0.000 0.218 383 G C 1.593 176.541 174.900 0.080 0.000 1.140 383 G CA 0.743 45.884 45.100 0.068 0.000 0.775 383 G HN 0.312 nan 8.290 nan 0.000 0.545 384 I N 0.952 121.583 120.570 0.102 0.000 2.353 384 I HA -0.055 4.115 4.170 0.000 0.000 0.248 384 I C 2.914 179.134 176.117 0.171 0.000 1.119 384 I CA 0.444 61.815 61.300 0.118 0.000 1.417 384 I CB -1.117 36.953 38.000 0.118 0.000 1.078 384 I HN 0.020 nan 8.210 nan 0.000 0.421 385 V N 1.169 121.186 119.914 0.172 0.000 2.295 385 V HA -0.252 3.869 4.120 0.000 0.000 0.246 385 V C 2.719 178.959 176.094 0.244 0.000 1.049 385 V CA 1.734 64.165 62.300 0.219 0.000 1.024 385 V CB -0.671 31.089 31.823 -0.104 0.000 0.648 385 V HN 0.359 nan 8.190 nan 0.000 0.447 386 R N -0.115 120.448 120.500 0.105 0.000 2.092 386 R HA -0.066 4.275 4.340 0.000 0.000 0.231 386 R C 2.397 178.749 176.300 0.086 0.000 1.119 386 R CA 1.365 57.513 56.100 0.080 0.000 0.970 386 R CB -0.520 29.797 30.300 0.029 0.000 0.864 386 R HN 0.538 nan 8.270 nan 0.000 0.440 387 A N 1.154 124.024 122.820 0.083 0.000 1.930 387 A HA -0.047 4.274 4.320 0.000 0.000 0.217 387 A C 2.335 179.952 177.584 0.054 0.000 1.175 387 A CA 1.472 53.544 52.037 0.058 0.000 0.627 387 A CB -0.466 18.565 19.000 0.052 0.000 0.815 387 A HN 0.375 nan 8.150 nan 0.000 0.443 388 A N -0.319 122.555 122.820 0.089 0.000 1.902 388 A HA 0.120 4.440 4.320 0.000 0.000 0.217 388 A C 2.405 179.965 177.584 -0.040 0.000 1.181 388 A CA 1.913 53.962 52.037 0.018 0.000 0.623 388 A CB -1.378 17.640 19.000 0.030 0.000 0.818 388 A HN 0.697 nan 8.150 nan 0.000 0.443 389 G N -0.213 108.618 108.800 0.051 0.000 2.418 389 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 389 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 389 G C 1.127 176.028 174.900 0.001 0.000 1.158 389 G CA 1.227 46.345 45.100 0.030 0.000 0.771 389 G HN 0.449 nan 8.290 nan 0.000 0.545 390 D N 0.608 121.017 120.400 0.015 0.000 2.123 390 D HA -0.078 4.562 4.640 0.000 0.000 0.196 390 D C 2.501 178.794 176.300 -0.012 0.000 0.992 390 D CA 0.512 54.513 54.000 0.001 0.000 0.833 390 D CB -0.180 40.625 40.800 0.008 0.000 0.954 390 D HN 0.375 nan 8.370 nan 0.000 0.455 391 I N 0.945 121.506 120.570 -0.015 0.000 2.252 391 I HA -0.233 3.937 4.170 0.000 0.000 0.245 391 I C 2.440 178.535 176.117 -0.037 0.000 1.102 391 I CA 0.925 62.211 61.300 -0.024 0.000 1.385 391 I CB -0.162 37.824 38.000 -0.023 0.000 1.064 391 I HN -0.074 nan 8.210 nan 0.000 0.414 392 A N 0.366 123.153 122.820 -0.055 0.000 1.902 392 A HA -0.158 4.162 4.320 0.000 0.000 0.217 392 A C 2.433 179.987 177.584 -0.050 0.000 1.181 392 A CA 1.715 53.714 52.037 -0.065 0.000 0.623 392 A CB -0.969 17.973 19.000 -0.096 0.000 0.818 392 A HN 0.234 nan 8.150 nan 0.000 0.443 393 V N 0.306 120.194 119.914 -0.042 0.000 2.295 393 V HA -0.289 3.831 4.120 0.000 0.000 0.246 393 V C 2.565 178.639 176.094 -0.032 0.000 1.049 393 V CA 2.450 64.727 62.300 -0.037 0.000 1.024 393 V CB -0.642 31.164 31.823 -0.029 0.000 0.648 393 V HN 0.727 nan 8.190 nan 0.000 0.447 394 K N 0.264 120.648 120.400 -0.027 0.000 2.147 394 K HA -0.199 4.121 4.320 0.000 0.000 0.205 394 K C 1.956 178.541 176.600 -0.025 0.000 1.049 394 K CA 1.526 57.799 56.287 -0.023 0.000 0.936 394 K CB -0.097 32.391 32.500 -0.019 0.000 0.722 394 K HN 0.389 nan 8.250 nan 0.000 0.446 395 K N -0.623 119.760 120.400 -0.028 0.000 2.487 395 K HA 0.046 4.366 4.320 0.000 0.000 0.192 395 K C 0.579 177.160 176.600 -0.032 0.000 1.027 395 K CA 0.515 56.786 56.287 -0.028 0.000 1.054 395 K CB 0.328 32.810 32.500 -0.030 0.000 0.824 395 K HN 0.444 nan 8.250 nan 0.000 0.510 396 G N 2.516 111.294 108.800 -0.036 0.000 2.221 396 G HA2 -0.307 3.653 3.960 0.000 0.000 0.265 396 G HA3 -0.307 3.653 3.960 0.000 0.000 0.265 396 G C -0.317 174.551 174.900 -0.053 0.000 1.041 396 G CA 0.271 45.345 45.100 -0.042 0.000 0.807 396 G HN 0.255 nan 8.290 nan 0.000 0.502 397 K N -0.781 119.584 120.400 -0.058 0.000 2.090 397 K HA 0.406 4.726 4.320 0.000 0.000 0.250 397 K C 1.282 177.812 176.600 -0.116 0.000 1.004 397 K CA -0.256 55.989 56.287 -0.069 0.000 0.919 397 K CB 1.186 33.655 32.500 -0.052 0.000 1.045 397 K HN 0.124 nan 8.250 nan 0.000 0.471 398 K N 0.612 120.905 120.400 -0.178 0.000 2.262 398 K HA 0.023 4.343 4.320 0.000 0.000 0.200 398 K C -0.446 175.843 176.600 -0.518 0.000 1.049 398 K CA 0.955 57.010 56.287 -0.387 0.000 0.979 398 K CB 0.382 32.556 32.500 -0.544 0.000 0.773 398 K HN 0.398 nan 8.250 nan 0.000 0.474 399 Y N -0.754 119.543 120.300 -0.006 0.000 2.553 399 Y HA 0.291 4.842 4.550 0.000 0.000 0.347 399 Y C -0.542 175.304 175.900 -0.091 0.000 1.019 399 Y CA -1.457 56.640 58.100 -0.004 0.000 1.032 399 Y CB 1.641 40.122 38.460 0.035 0.000 1.284 399 Y HN -0.401 nan 8.280 nan 0.000 0.466 400 V N 2.664 122.565 119.914 -0.021 0.000 2.555 400 V HA 0.226 4.346 4.120 0.000 0.000 0.286 400 V C -0.068 175.877 176.094 -0.249 0.000 1.044 400 V CA -0.409 61.693 62.300 -0.330 0.000 1.026 400 V CB 0.680 31.873 31.823 -1.051 0.000 0.981 400 V HN 0.748 nan 8.190 nan 0.000 0.480 401 E N 2.841 122.934 120.200 -0.178 0.000 2.334 401 E HA 0.435 4.786 4.350 0.000 0.000 0.256 401 E C 0.785 177.332 176.600 -0.089 0.000 0.958 401 E CA -0.960 55.385 56.400 -0.092 0.000 0.821 401 E CB 1.655 31.332 29.700 -0.038 0.000 1.269 401 E HN 0.456 nan 8.360 nan 0.000 0.413 402 R N 1.298 121.777 120.500 -0.035 0.000 2.096 402 R HA -0.238 4.102 4.340 0.000 0.000 0.240 402 R C 2.086 178.378 176.300 -0.014 0.000 1.139 402 R CA 2.273 58.368 56.100 -0.010 0.000 0.952 402 R CB -0.100 30.202 30.300 0.004 0.000 0.854 402 R HN 0.694 nan 8.270 nan 0.000 0.436 403 E N 0.207 120.395 120.200 -0.020 0.000 2.097 403 E HA -0.245 4.105 4.350 0.000 0.000 0.196 403 E C 1.016 177.601 176.600 -0.025 0.000 1.000 403 E CA 1.920 58.310 56.400 -0.017 0.000 0.804 403 E CB -0.130 29.560 29.700 -0.017 0.000 0.740 403 E HN 0.424 nan 8.360 nan 0.000 0.454 404 D N 0.283 120.653 120.400 -0.051 0.000 2.144 404 D HA -0.112 4.528 4.640 0.000 0.000 0.200 404 D C 2.179 178.453 176.300 -0.043 0.000 0.978 404 D CA 1.071 55.033 54.000 -0.064 0.000 0.833 404 D CB -0.012 40.715 40.800 -0.122 0.000 0.961 404 D HN 0.175 nan 8.370 nan 0.000 0.470 405 V N 1.526 121.419 119.914 -0.035 0.000 2.358 405 V HA -0.182 3.938 4.120 0.000 0.000 0.246 405 V C 2.582 178.696 176.094 0.034 0.000 1.047 405 V CA 0.941 63.257 62.300 0.026 0.000 1.035 405 V CB -0.315 31.550 31.823 0.069 0.000 0.658 405 V HN 0.151 nan 8.190 nan 0.000 0.452 406 I N -0.011 120.572 120.570 0.022 0.000 2.208 406 I HA -0.267 3.903 4.170 0.000 0.000 0.245 406 I C 2.554 178.683 176.117 0.020 0.000 1.097 406 I CA 1.747 63.062 61.300 0.024 0.000 1.363 406 I CB -0.354 37.657 38.000 0.018 0.000 1.051 406 I HN 0.390 nan 8.210 nan 0.000 0.413 407 E N 0.702 120.908 120.200 0.011 0.000 2.150 407 E HA -0.159 4.191 4.350 0.000 0.000 0.193 407 E C 2.326 178.935 176.600 0.015 0.000 0.985 407 E CA 1.075 57.480 56.400 0.008 0.000 0.814 407 E CB -0.119 29.580 29.700 -0.002 0.000 0.752 407 E HN 0.502 nan 8.360 nan 0.000 0.466 408 A N 0.806 123.638 122.820 0.021 0.000 1.930 408 A HA -0.130 4.190 4.320 0.000 0.000 0.217 408 A C 2.438 180.047 177.584 0.041 0.000 1.175 408 A CA 0.942 52.999 52.037 0.034 0.000 0.627 408 A CB -0.531 18.502 19.000 0.054 0.000 0.815 408 A HN 0.114 nan 8.150 nan 0.000 0.443 409 V N 0.391 120.331 119.914 0.043 0.000 2.407 409 V HA -0.277 3.844 4.120 0.000 0.000 0.248 409 V C 2.554 178.670 176.094 0.036 0.000 1.055 409 V CA 2.418 64.744 62.300 0.043 0.000 1.049 409 V CB -0.594 31.254 31.823 0.042 0.000 0.662 409 V HN 0.723 nan 8.190 nan 0.000 0.455 410 K N -0.095 120.323 120.400 0.030 0.000 2.031 410 K HA -0.169 4.151 4.320 0.000 0.000 0.205 410 K C 2.247 178.859 176.600 0.021 0.000 1.049 410 K CA 1.932 58.235 56.287 0.026 0.000 0.939 410 K CB -0.163 32.349 32.500 0.020 0.000 0.717 410 K HN 0.425 nan 8.250 nan 0.000 0.438 411 M N 0.058 119.668 119.600 0.018 0.000 2.296 411 M HA -0.016 4.464 4.480 0.000 0.000 0.265 411 M C 1.354 177.666 176.300 0.019 0.000 1.064 411 M CA 1.565 56.873 55.300 0.013 0.000 1.109 411 M CB 0.156 32.762 32.600 0.010 0.000 1.396 411 M HN 0.183 nan 8.290 nan 0.000 0.430 412 A N 0.154 122.991 122.820 0.028 0.000 2.379 412 A HA 0.197 4.517 4.320 0.000 0.000 0.236 412 A C 0.233 177.837 177.584 0.033 0.000 1.272 412 A CA -0.380 51.676 52.037 0.032 0.000 0.886 412 A CB -0.376 18.649 19.000 0.041 0.000 0.962 412 A HN 0.399 nan 8.150 nan 0.000 0.504 413 K N 1.931 122.350 120.400 0.032 0.000 2.485 413 K HA 0.157 4.477 4.320 0.000 0.000 0.277 413 K C -2.319 174.302 176.600 0.035 0.000 0.990 413 K CA -0.968 55.341 56.287 0.037 0.000 0.994 413 K CB 0.346 32.870 32.500 0.040 0.000 0.906 413 K HN 0.286 nan 8.250 nan 0.000 0.488 414 P HA 0.030 nan 4.420 nan 0.000 0.276 414 P C 0.676 177.999 177.300 0.040 0.000 1.261 414 P CA -0.322 62.799 63.100 0.036 0.000 0.800 414 P CB 0.640 32.362 31.700 0.035 0.000 1.066 415 L N 0.008 121.253 121.223 0.038 0.000 2.021 415 L HA -0.282 4.059 4.340 0.000 0.000 0.215 415 L C 2.432 179.334 176.870 0.054 0.000 1.074 415 L CA 1.960 56.826 54.840 0.043 0.000 0.760 415 L CB -1.016 41.066 42.059 0.039 0.000 0.889 415 L HN 0.352 nan 8.230 nan 0.000 0.433 416 E N 0.286 120.515 120.200 0.048 0.000 2.070 416 E HA -0.223 4.127 4.350 0.000 0.000 0.197 416 E C 2.162 178.799 176.600 0.063 0.000 1.004 416 E CA 1.387 57.816 56.400 0.049 0.000 0.805 416 E CB -0.155 29.568 29.700 0.038 0.000 0.744 416 E HN 0.391 nan 8.360 nan 0.000 0.451 417 K N 0.267 120.705 120.400 0.063 0.000 2.155 417 K HA -0.086 4.234 4.320 0.000 0.000 0.203 417 K C 2.248 178.905 176.600 0.096 0.000 1.052 417 K CA 0.974 57.306 56.287 0.075 0.000 0.948 417 K CB -0.051 32.487 32.500 0.064 0.000 0.728 417 K HN 0.179 nan 8.250 nan 0.000 0.448 418 Q N 0.721 120.573 119.800 0.088 0.000 2.084 418 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 418 Q C 2.158 178.261 176.000 0.172 0.000 0.978 418 Q CA 1.184 57.047 55.803 0.100 0.000 0.844 418 Q CB -0.121 28.653 28.738 0.060 0.000 0.898 418 Q HN 0.288 nan 8.270 nan 0.000 0.426 419 L N 0.072 121.395 121.223 0.166 0.000 2.056 419 L HA -0.155 4.185 4.340 0.000 0.000 0.207 419 L C 2.552 179.563 176.870 0.235 0.000 1.078 419 L CA 0.913 55.887 54.840 0.224 0.000 0.749 419 L CB -0.633 41.512 42.059 0.142 0.000 0.901 419 L HN 0.209 nan 8.230 nan 0.000 0.433 420 A N -0.033 122.887 122.820 0.166 0.000 1.908 420 A HA -0.242 4.078 4.320 0.000 0.000 0.218 420 A C 1.949 179.684 177.584 0.253 0.000 1.181 420 A CA 2.075 54.218 52.037 0.177 0.000 0.627 420 A CB -0.545 18.526 19.000 0.119 0.000 0.818 420 A HN 0.365 nan 8.150 nan 0.000 0.445 421 D N -1.478 119.055 120.400 0.222 0.000 2.144 421 D HA -0.159 4.481 4.640 0.000 0.000 0.200 421 D C 1.702 178.194 176.300 0.320 0.000 0.978 421 D CA 0.875 55.009 54.000 0.222 0.000 0.833 421 D CB -0.467 40.433 40.800 0.167 0.000 0.961 421 D HN 0.800 nan 8.370 nan 0.000 0.470 422 W N 0.489 121.853 121.300 0.108 0.000 2.358 422 W HA -0.317 4.343 4.660 0.000 0.000 0.303 422 W C 2.221 178.819 176.519 0.131 0.000 1.208 422 W CA 0.622 58.028 57.345 0.100 0.000 1.274 422 W CB -0.218 29.299 29.460 0.095 0.000 1.138 422 W HN 0.005 nan 8.180 nan 0.000 0.515 423 Y N 1.189 121.523 120.300 0.057 0.000 2.097 423 Y HA -0.289 4.261 4.550 0.000 0.000 0.282 423 Y C 2.203 178.075 175.900 -0.046 0.000 1.152 423 Y CA 2.319 60.353 58.100 -0.110 0.000 1.136 423 Y CB -1.025 37.415 38.460 -0.033 0.000 0.975 423 Y HN -0.110 nan 8.280 nan 0.000 0.498 424 I N 0.945 121.508 120.570 -0.011 0.000 2.315 424 I HA -0.230 3.940 4.170 0.000 0.000 0.248 424 I C 2.552 178.629 176.117 -0.066 0.000 1.117 424 I CA 1.597 62.835 61.300 -0.103 0.000 1.404 424 I CB -0.726 37.314 38.000 0.068 0.000 1.071 424 I HN 0.419 nan 8.210 nan 0.000 0.419 425 E N 0.315 120.545 120.200 0.049 0.000 2.051 425 E HA -0.254 4.096 4.350 0.000 0.000 0.192 425 E C 2.416 179.025 176.600 0.016 0.000 0.991 425 E CA 1.154 57.614 56.400 0.100 0.000 0.799 425 E CB 0.002 29.876 29.700 0.290 0.000 0.748 425 E HN 0.395 nan 8.360 nan 0.000 0.449 426 R N 0.189 120.618 120.500 -0.118 0.000 2.081 426 R HA -0.078 4.262 4.340 0.000 0.000 0.235 426 R C 2.491 178.730 176.300 -0.100 0.000 1.131 426 R CA 1.302 57.292 56.100 -0.184 0.000 0.960 426 R CB -0.030 30.005 30.300 -0.442 0.000 0.856 426 R HN 0.083 nan 8.270 nan 0.000 0.436 427 K N 0.649 120.922 120.400 -0.213 0.000 2.097 427 K HA -0.128 4.192 4.320 0.000 0.000 0.205 427 K C 1.888 178.465 176.600 -0.038 0.000 1.050 427 K CA 1.148 57.341 56.287 -0.156 0.000 0.938 427 K CB -0.023 32.279 32.500 -0.330 0.000 0.718 427 K HN 0.143 nan 8.250 nan 0.000 0.442 428 K N 1.074 121.444 120.400 -0.050 0.000 2.283 428 K HA -0.130 4.191 4.320 0.000 0.000 0.202 428 K C 1.664 178.242 176.600 -0.038 0.000 1.048 428 K CA 0.987 57.258 56.287 -0.026 0.000 0.948 428 K CB 0.050 32.541 32.500 -0.015 0.000 0.742 428 K HN 0.254 nan 8.250 nan 0.000 0.458 429 E N -0.533 119.635 120.200 -0.053 0.000 2.347 429 E HA -0.128 4.222 4.350 0.000 0.000 0.196 429 E C 0.256 176.610 176.600 -0.410 0.000 1.008 429 E CA 0.819 57.099 56.400 -0.201 0.000 0.852 429 E CB 0.177 29.753 29.700 -0.207 0.000 0.783 429 E HN 0.356 nan 8.360 nan 0.000 0.505 430 Y N 0.777 121.065 120.300 -0.020 0.000 2.706 430 Y HA 0.117 4.668 4.550 0.000 0.000 0.255 430 Y C 0.228 176.126 175.900 -0.003 0.000 1.163 430 Y CA -0.613 57.484 58.100 -0.006 0.000 1.174 430 Y CB 0.375 38.835 38.460 0.000 0.000 1.200 430 Y HN -0.030 nan 8.280 nan 0.000 0.544 431 Q N -0.740 119.095 119.800 0.059 0.000 2.299 431 Q HA 0.348 4.688 4.340 0.000 0.000 0.246 431 Q C -0.167 175.848 176.000 0.025 0.000 0.935 431 Q CA -0.254 55.572 55.803 0.037 0.000 0.887 431 Q CB 1.801 30.544 28.738 0.008 0.000 1.223 431 Q HN 0.110 nan 8.270 nan 0.000 0.439 432 V N 3.154 123.082 119.914 0.023 0.000 3.110 432 V HA 0.111 4.231 4.120 0.000 0.000 0.368 432 V C 0.065 176.160 176.094 0.001 0.000 1.332 432 V CA -0.380 61.929 62.300 0.016 0.000 1.287 432 V CB -0.272 31.564 31.823 0.022 0.000 1.277 432 V HN 0.721 nan 8.190 nan 0.000 0.502 433 I N 1.885 122.453 120.570 -0.003 0.000 2.683 433 I HA 0.127 4.297 4.170 0.000 0.000 0.286 433 I C 0.574 176.686 176.117 -0.008 0.000 1.175 433 I CA 0.564 61.860 61.300 -0.007 0.000 1.429 433 I CB 0.084 38.080 38.000 -0.006 0.000 1.371 433 I HN 0.274 nan 8.210 nan 0.000 0.569 434 K N 4.205 124.598 120.400 -0.011 0.000 2.244 434 K HA 0.446 4.766 4.320 0.000 0.000 0.260 434 K C 0.456 177.050 176.600 -0.010 0.000 0.951 434 K CA -0.402 55.878 56.287 -0.011 0.000 0.826 434 K CB 1.794 34.286 32.500 -0.014 0.000 1.108 434 K HN 0.711 nan 8.250 nan 0.000 0.433 435 T N -1.771 112.778 114.554 -0.008 0.000 3.144 435 T HA 0.199 4.549 4.350 0.000 0.000 0.290 435 T C -0.029 174.668 174.700 -0.005 0.000 0.966 435 T CA -0.445 61.651 62.100 -0.005 0.000 0.907 435 T CB 0.312 69.179 68.868 -0.001 0.000 1.152 435 T HN 0.294 nan 8.240 nan 0.000 0.532 436 E N 0.904 121.100 120.200 -0.007 0.000 2.312 436 E HA 0.651 5.001 4.350 0.000 0.000 0.267 436 E C 0.670 177.264 176.600 -0.010 0.000 0.894 436 E CA -0.080 56.316 56.400 -0.006 0.000 0.773 436 E CB 1.679 31.376 29.700 -0.005 0.000 1.241 436 E HN 0.449 nan 8.360 nan 0.000 0.432 437 G N 1.616 110.410 108.800 -0.010 0.000 2.598 437 G HA2 -0.172 3.789 3.960 0.000 0.000 0.244 437 G HA3 -0.172 3.789 3.960 0.000 0.000 0.244 437 G C -0.427 174.463 174.900 -0.018 0.000 1.302 437 G CA -0.054 45.038 45.100 -0.013 0.000 0.903 437 G HN 1.095 nan 8.290 nan 0.000 0.575 438 S N -0.645 115.043 115.700 -0.020 0.000 2.564 438 S HA 0.822 5.292 4.470 0.000 0.000 0.274 438 S C -1.230 173.355 174.600 -0.025 0.000 1.124 438 S CA -0.461 57.724 58.200 -0.025 0.000 0.869 438 S CB 2.976 66.160 63.200 -0.027 0.000 1.105 438 S HN 1.026 nan 8.310 nan 0.000 0.472 439 E N 0.934 121.117 120.200 -0.029 0.000 2.331 439 E HA 0.428 4.778 4.350 0.000 0.000 0.275 439 E C -1.056 175.524 176.600 -0.032 0.000 0.895 439 E CA -0.520 55.863 56.400 -0.028 0.000 0.753 439 E CB 2.259 31.942 29.700 -0.028 0.000 1.216 439 E HN 0.705 nan 8.360 nan 0.000 0.434 440 I N 0.927 121.478 120.570 -0.030 0.000 2.416 440 I HA 0.216 4.386 4.170 0.000 0.000 0.288 440 I C 1.245 177.341 176.117 -0.035 0.000 1.051 440 I CA 0.539 61.820 61.300 -0.033 0.000 1.375 440 I CB 0.706 38.688 38.000 -0.030 0.000 1.407 440 I HN 0.843 nan 8.210 nan 0.000 0.516 441 G N 4.701 113.477 108.800 -0.039 0.000 2.198 441 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 441 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 441 G C 0.098 174.968 174.900 -0.050 0.000 1.025 441 G CA 0.179 45.254 45.100 -0.042 0.000 0.769 441 G HN 0.705 nan 8.290 nan 0.000 0.507 442 R N -0.805 119.663 120.500 -0.053 0.000 2.514 442 R HA 0.705 5.045 4.340 0.000 0.000 0.296 442 R C -1.253 175.008 176.300 -0.064 0.000 1.012 442 R CA -0.469 55.596 56.100 -0.059 0.000 0.897 442 R CB 2.097 32.370 30.300 -0.045 0.000 1.184 442 R HN 0.610 nan 8.270 nan 0.000 0.440 443 V N 4.009 123.874 119.914 -0.081 0.000 2.876 443 V HA 0.528 4.648 4.120 0.000 0.000 0.312 443 V C -1.386 174.662 176.094 -0.078 0.000 1.085 443 V CA -0.973 61.281 62.300 -0.077 0.000 0.945 443 V CB 2.567 34.337 31.823 -0.088 0.000 1.017 443 V HN 0.882 nan 8.190 nan 0.000 0.428 444 N N 4.515 123.182 118.700 -0.055 0.000 2.469 444 N HA 0.395 5.136 4.740 0.000 0.000 0.239 444 N C 0.197 175.684 175.510 -0.037 0.000 1.053 444 N CA 0.292 53.317 53.050 -0.042 0.000 0.937 444 N CB 1.615 40.088 38.487 -0.024 0.000 1.163 444 N HN 0.910 nan 8.380 nan 0.000 0.509 445 G N 0.881 109.653 108.800 -0.047 0.000 2.543 445 G HA2 0.688 4.648 3.960 0.000 0.000 0.290 445 G HA3 0.688 4.648 3.960 0.000 0.000 0.290 445 G C -0.456 174.449 174.900 0.007 0.000 1.310 445 G CA -0.410 44.676 45.100 -0.025 0.000 1.025 445 G HN 0.424 nan 8.290 nan 0.000 0.502 446 L N -0.508 120.733 121.223 0.031 0.000 2.431 446 L HA 0.695 5.035 4.340 0.000 0.000 0.266 446 L C -0.048 176.859 176.870 0.061 0.000 0.978 446 L CA -0.890 53.975 54.840 0.041 0.000 0.822 446 L CB 2.332 44.413 42.059 0.037 0.000 1.310 446 L HN 0.699 nan 8.230 nan 0.000 0.409 447 A N 2.449 125.308 122.820 0.066 0.000 2.413 447 A HA 0.910 5.230 4.320 0.000 0.000 0.307 447 A C -1.236 176.392 177.584 0.073 0.000 1.087 447 A CA -0.584 51.499 52.037 0.077 0.000 0.750 447 A CB 2.100 21.154 19.000 0.091 0.000 1.296 447 A HN 0.355 nan 8.150 nan 0.000 0.423 448 V N 3.337 123.294 119.914 0.072 0.000 2.407 448 V HA 0.351 4.471 4.120 0.000 0.000 0.291 448 V C -0.790 175.350 176.094 0.077 0.000 1.018 448 V CA -0.496 61.848 62.300 0.073 0.000 0.842 448 V CB 1.299 33.160 31.823 0.064 0.000 0.996 448 V HN 0.698 nan 8.190 nan 0.000 0.426 449 I N 4.200 124.828 120.570 0.097 0.000 2.353 449 I HA 0.697 4.867 4.170 0.000 0.000 0.293 449 I C 1.056 177.218 176.117 0.075 0.000 0.992 449 I CA 0.615 61.974 61.300 0.098 0.000 1.268 449 I CB 0.584 38.691 38.000 0.178 0.000 1.387 449 I HN 0.875 nan 8.210 nan 0.000 0.478 450 G N 5.983 114.809 108.800 0.043 0.000 2.564 450 G HA2 -0.297 3.663 3.960 0.000 0.000 0.273 450 G HA3 -0.297 3.663 3.960 0.000 0.000 0.273 450 G C 0.751 175.679 174.900 0.046 0.000 1.242 450 G CA 0.605 45.728 45.100 0.037 0.000 0.951 450 G HN 0.688 nan 8.290 nan 0.000 0.564 451 E N -0.721 119.508 120.200 0.048 0.000 2.122 451 E HA -0.020 4.331 4.350 0.000 0.000 0.190 451 E C 1.965 178.600 176.600 0.059 0.000 0.977 451 E CA 1.352 57.782 56.400 0.049 0.000 0.820 451 E CB -0.041 29.685 29.700 0.043 0.000 0.770 451 E HN 0.513 nan 8.360 nan 0.000 0.462 452 Q N 0.462 120.301 119.800 0.066 0.000 2.086 452 Q HA 0.144 4.484 4.340 0.000 0.000 0.220 452 Q C -0.998 175.050 176.000 0.080 0.000 0.792 452 Q CA -0.111 55.735 55.803 0.072 0.000 1.062 452 Q CB 1.031 29.809 28.738 0.067 0.000 1.198 452 Q HN -0.077 nan 8.270 nan 0.000 0.466 453 S N 1.065 116.818 115.700 0.088 0.000 2.543 453 S HA 0.594 5.065 4.470 0.000 0.000 0.299 453 S C 0.135 174.793 174.600 0.097 0.000 1.125 453 S CA -0.195 58.066 58.200 0.102 0.000 1.098 453 S CB 0.835 64.115 63.200 0.135 0.000 1.063 453 S HN 0.436 nan 8.310 nan 0.000 0.493 454 G N 1.807 110.656 108.800 0.081 0.000 2.476 454 G HA2 0.729 4.689 3.960 0.000 0.000 0.286 454 G HA3 0.729 4.689 3.960 0.000 0.000 0.286 454 G C -0.705 174.232 174.900 0.062 0.000 1.177 454 G CA -0.474 44.669 45.100 0.071 0.000 0.870 454 G HN 0.660 nan 8.290 nan 0.000 0.528 455 I N 0.249 120.852 120.570 0.055 0.000 2.842 455 I HA 0.313 4.483 4.170 0.000 0.000 0.297 455 I C -0.650 175.488 176.117 0.035 0.000 1.380 455 I CA -0.910 60.414 61.300 0.039 0.000 1.018 455 I CB 2.197 40.216 38.000 0.032 0.000 1.311 455 I HN 0.353 nan 8.210 nan 0.000 0.439 456 V N 6.339 126.267 119.914 0.022 0.000 2.637 456 V HA 0.121 4.241 4.120 0.000 0.000 0.296 456 V C -0.129 175.974 176.094 0.016 0.000 1.046 456 V CA -0.181 62.129 62.300 0.017 0.000 1.066 456 V CB 1.201 33.028 31.823 0.007 0.000 0.968 456 V HN 0.456 nan 8.190 nan 0.000 0.483 457 L N 8.525 129.757 121.223 0.015 0.000 2.408 457 L HA 0.529 4.869 4.340 0.000 0.000 0.257 457 L C -2.290 174.561 176.870 -0.031 0.000 1.053 457 L CA -1.691 53.160 54.840 0.018 0.000 0.922 457 L CB 1.450 43.548 42.059 0.065 0.000 1.261 457 L HN 0.421 nan 8.230 nan 0.000 0.458 458 P HA 0.224 nan 4.420 nan 0.000 0.271 458 P C -0.758 176.463 177.300 -0.131 0.000 1.216 458 P CA 0.205 63.261 63.100 -0.073 0.000 0.771 458 P CB 1.225 32.897 31.700 -0.046 0.000 0.864 459 I N 2.324 122.779 120.570 -0.191 0.000 2.545 459 I HA 0.361 4.531 4.170 0.000 0.000 0.292 459 I C 0.440 176.442 176.117 -0.192 0.000 1.040 459 I CA -0.683 60.433 61.300 -0.307 0.000 1.068 459 I CB 2.600 40.278 38.000 -0.536 0.000 1.251 459 I HN 0.221 nan 8.210 nan 0.000 0.424 460 E N 3.794 123.904 120.200 -0.150 0.000 2.299 460 E HA 0.849 5.199 4.350 0.000 0.000 0.265 460 E C -1.186 175.377 176.600 -0.062 0.000 0.911 460 E CA -1.049 55.300 56.400 -0.085 0.000 0.789 460 E CB 2.846 32.517 29.700 -0.049 0.000 1.246 460 E HN 0.647 nan 8.360 nan 0.000 0.427 461 A N 1.095 123.892 122.820 -0.038 0.000 2.488 461 A HA 0.662 4.982 4.320 0.000 0.000 0.298 461 A C -1.118 176.466 177.584 -0.001 0.000 1.044 461 A CA -0.683 51.349 52.037 -0.008 0.000 0.693 461 A CB 1.325 20.314 19.000 -0.020 0.000 1.272 461 A HN 0.384 nan 8.150 nan 0.000 0.402 462 V N -0.537 119.394 119.914 0.028 0.000 3.049 462 V HA 0.887 5.007 4.120 0.000 0.000 0.309 462 V C -0.781 175.335 176.094 0.038 0.000 1.148 462 V CA -0.851 61.456 62.300 0.011 0.000 0.990 462 V CB 1.411 33.231 31.823 -0.006 0.000 1.039 462 V HN 0.835 nan 8.190 nan 0.000 0.430 463 V N 2.598 122.504 119.914 -0.014 0.000 2.435 463 V HA 0.947 5.068 4.120 0.000 0.000 0.290 463 V C 0.578 176.675 176.094 0.004 0.000 1.030 463 V CA 0.434 62.711 62.300 -0.039 0.000 0.881 463 V CB 1.099 32.788 31.823 -0.224 0.000 0.983 463 V HN 1.514 nan 8.190 nan 0.000 0.445 464 A N 6.307 129.190 122.820 0.105 0.000 2.485 464 A HA 0.989 5.309 4.320 0.000 0.000 0.292 464 A C -3.061 174.660 177.584 0.228 0.000 1.147 464 A CA -1.995 50.121 52.037 0.131 0.000 0.750 464 A CB 1.956 21.029 19.000 0.123 0.000 1.331 464 A HN 0.621 nan 8.150 nan 0.000 0.419 465 P HA 0.369 nan 4.420 nan 0.000 0.271 465 P C -0.309 177.073 177.300 0.137 0.000 1.218 465 P CA 0.150 63.362 63.100 0.186 0.000 0.780 465 P CB 0.766 32.531 31.700 0.108 0.000 0.901 466 A N 2.840 125.712 122.820 0.086 0.000 2.520 466 A HA 0.338 4.659 4.320 0.000 0.000 0.245 466 A C 1.549 179.161 177.584 0.047 0.000 1.072 466 A CA 0.461 52.533 52.037 0.058 0.000 0.761 466 A CB -0.426 18.576 19.000 0.005 0.000 1.004 466 A HN 0.608 nan 8.150 nan 0.000 0.499 467 A N 2.262 125.116 122.820 0.057 0.000 2.066 467 A HA 0.200 4.520 4.320 0.000 0.000 0.218 467 A C 1.495 179.094 177.584 0.024 0.000 1.157 467 A CA 1.512 53.577 52.037 0.047 0.000 0.670 467 A CB -0.280 18.755 19.000 0.059 0.000 0.804 467 A HN 1.205 nan 8.150 nan 0.000 0.453 468 S N -1.712 113.996 115.700 0.015 0.000 2.475 468 S HA 0.528 4.998 4.470 0.000 0.000 0.298 468 S C 0.896 175.491 174.600 -0.008 0.000 1.119 468 S CA 0.276 58.478 58.200 0.003 0.000 1.085 468 S CB 1.564 64.764 63.200 -0.000 0.000 1.028 468 S HN 0.512 nan 8.310 nan 0.000 0.489 469 K N 2.531 122.925 120.400 -0.011 0.000 2.432 469 K HA 0.164 4.484 4.320 0.000 0.000 0.196 469 K C 1.148 177.732 176.600 -0.026 0.000 1.038 469 K CA 0.906 57.181 56.287 -0.020 0.000 0.986 469 K CB -0.407 32.084 32.500 -0.016 0.000 0.782 469 K HN 0.741 nan 8.250 nan 0.000 0.485 470 E N 0.141 120.329 120.200 -0.021 0.000 2.460 470 E HA 0.071 4.421 4.350 0.000 0.000 0.200 470 E C -0.109 176.476 176.600 -0.026 0.000 1.011 470 E CA 0.362 56.749 56.400 -0.023 0.000 0.912 470 E CB 0.616 30.306 29.700 -0.016 0.000 0.953 470 E HN 0.914 nan 8.360 nan 0.000 0.494 471 E N -1.140 119.044 120.200 -0.025 0.000 2.388 471 E HA 0.552 4.902 4.350 0.000 0.000 0.280 471 E C -0.575 176.011 176.600 -0.024 0.000 1.019 471 E CA -0.942 55.442 56.400 -0.026 0.000 0.806 471 E CB 1.011 30.700 29.700 -0.018 0.000 1.246 471 E HN -0.058 nan 8.360 nan 0.000 0.443 472 G N 1.551 110.337 108.800 -0.024 0.000 2.388 472 G HA2 0.584 4.544 3.960 0.000 0.000 0.330 472 G HA3 0.584 4.544 3.960 0.000 0.000 0.330 472 G C -0.950 173.947 174.900 -0.005 0.000 1.142 472 G CA -0.660 44.435 45.100 -0.008 0.000 0.908 472 G HN 0.367 nan 8.290 nan 0.000 0.473 473 K N 0.694 121.089 120.400 -0.009 0.000 2.395 473 K HA 0.535 4.855 4.320 0.000 0.000 0.247 473 K C -0.947 175.621 176.600 -0.053 0.000 0.973 473 K CA -0.817 55.452 56.287 -0.031 0.000 0.828 473 K CB 2.998 35.469 32.500 -0.047 0.000 1.272 473 K HN 0.297 nan 8.250 nan 0.000 0.439 474 I N 3.224 123.764 120.570 -0.051 0.000 2.359 474 I HA 0.299 4.469 4.170 0.000 0.000 0.284 474 I C -0.661 175.407 176.117 -0.080 0.000 1.018 474 I CA -0.556 60.711 61.300 -0.055 0.000 1.173 474 I CB 0.799 38.793 38.000 -0.009 0.000 1.326 474 I HN 0.358 nan 8.210 nan 0.000 0.462 475 I N 7.366 127.835 120.570 -0.169 0.000 2.307 475 I HA 0.309 4.479 4.170 0.000 0.000 0.289 475 I C -0.349 175.740 176.117 -0.048 0.000 1.021 475 I CA -0.618 60.589 61.300 -0.156 0.000 1.224 475 I CB 1.249 39.039 38.000 -0.350 0.000 1.376 475 I HN 0.175 nan 8.210 nan 0.000 0.470 476 V N 4.992 124.917 119.914 0.018 0.000 2.459 476 V HA 0.535 4.655 4.120 0.000 0.000 0.295 476 V C 0.323 176.471 176.094 0.090 0.000 1.029 476 V CA -0.475 61.879 62.300 0.089 0.000 0.874 476 V CB 1.882 33.777 31.823 0.120 0.000 0.985 476 V HN 0.837 nan 8.190 nan 0.000 0.438 477 T N -0.171 114.465 114.554 0.137 0.000 2.932 477 T HA 0.808 5.158 4.350 0.000 0.000 0.289 477 T C 0.511 175.282 174.700 0.118 0.000 1.039 477 T CA -0.127 62.035 62.100 0.104 0.000 1.024 477 T CB 1.946 70.877 68.868 0.106 0.000 1.090 477 T HN 1.615 nan 8.240 nan 0.000 0.496 478 G N 0.411 109.233 108.800 0.037 0.000 2.240 478 G HA2 -0.063 3.898 3.960 0.000 0.000 0.181 478 G HA3 -0.063 3.898 3.960 0.000 0.000 0.181 478 G C 0.007 174.852 174.900 -0.090 0.000 1.028 478 G CA -0.280 44.812 45.100 -0.014 0.000 0.760 478 G HN 0.994 nan 8.290 nan 0.000 0.508 479 K N -0.877 119.488 120.400 -0.058 0.000 3.393 479 K HA -0.171 4.149 4.320 0.000 0.000 0.272 479 K C 0.152 176.681 176.600 -0.117 0.000 1.004 479 K CA 0.432 56.684 56.287 -0.058 0.000 0.764 479 K CB -1.078 31.411 32.500 -0.019 0.000 1.373 479 K HN 0.363 nan 8.250 nan 0.000 0.458 480 L N 0.636 121.764 121.223 -0.159 0.000 2.397 480 L HA 0.260 4.600 4.340 0.000 0.000 0.271 480 L C 1.622 178.419 176.870 -0.121 0.000 1.148 480 L CA 0.735 55.450 54.840 -0.208 0.000 0.825 480 L CB 0.744 42.653 42.059 -0.249 0.000 1.117 480 L HN 0.336 nan 8.230 nan 0.000 0.456 481 G N 1.001 109.734 108.800 -0.112 0.000 2.563 481 G HA2 0.166 4.126 3.960 0.000 0.000 0.283 481 G HA3 0.166 4.126 3.960 0.000 0.000 0.283 481 G C 0.654 175.518 174.900 -0.060 0.000 1.309 481 G CA -0.203 44.855 45.100 -0.070 0.000 1.022 481 G HN 0.783 nan 8.290 nan 0.000 0.501 482 E N -0.865 119.311 120.200 -0.040 0.000 2.051 482 E HA -0.152 4.198 4.350 0.000 0.000 0.192 482 E C 2.346 178.930 176.600 -0.027 0.000 0.991 482 E CA 0.986 57.368 56.400 -0.030 0.000 0.799 482 E CB -0.153 29.535 29.700 -0.021 0.000 0.748 482 E HN 0.523 nan 8.360 nan 0.000 0.449 483 I N 0.900 121.455 120.570 -0.026 0.000 2.226 483 I HA -0.267 3.903 4.170 0.000 0.000 0.245 483 I C 2.551 178.656 176.117 -0.021 0.000 1.100 483 I CA 1.026 62.316 61.300 -0.017 0.000 1.374 483 I CB -0.331 37.661 38.000 -0.013 0.000 1.057 483 I HN 0.211 nan 8.210 nan 0.000 0.413 484 A N 0.748 123.540 122.820 -0.046 0.000 1.902 484 A HA -0.213 4.107 4.320 0.000 0.000 0.217 484 A C 2.327 179.883 177.584 -0.046 0.000 1.181 484 A CA 1.584 53.582 52.037 -0.065 0.000 0.623 484 A CB -0.416 18.486 19.000 -0.164 0.000 0.818 484 A HN 0.310 nan 8.150 nan 0.000 0.443 485 K N -0.336 120.034 120.400 -0.049 0.000 2.057 485 K HA -0.135 4.185 4.320 0.000 0.000 0.207 485 K C 1.896 178.493 176.600 -0.004 0.000 1.049 485 K CA 1.565 57.836 56.287 -0.027 0.000 0.931 485 K CB -0.156 32.327 32.500 -0.030 0.000 0.714 485 K HN 0.605 nan 8.250 nan 0.000 0.440 486 E N 0.316 120.514 120.200 -0.004 0.000 2.208 486 E HA -0.109 4.241 4.350 0.000 0.000 0.193 486 E C 1.968 178.577 176.600 0.015 0.000 0.988 486 E CA 0.624 57.027 56.400 0.004 0.000 0.828 486 E CB 0.016 29.716 29.700 0.001 0.000 0.763 486 E HN 0.298 nan 8.360 nan 0.000 0.478 487 A N 1.090 123.921 122.820 0.019 0.000 1.902 487 A HA -0.142 4.179 4.320 0.000 0.000 0.217 487 A C 2.477 180.090 177.584 0.047 0.000 1.181 487 A CA 1.071 53.128 52.037 0.034 0.000 0.623 487 A CB -0.582 18.445 19.000 0.044 0.000 0.818 487 A HN 0.110 nan 8.150 nan 0.000 0.443 488 V N -0.056 119.890 119.914 0.053 0.000 2.407 488 V HA -0.303 3.817 4.120 0.000 0.000 0.248 488 V C 2.596 178.715 176.094 0.043 0.000 1.055 488 V CA 2.177 64.515 62.300 0.064 0.000 1.049 488 V CB -0.881 30.986 31.823 0.073 0.000 0.662 488 V HN 0.638 nan 8.190 nan 0.000 0.455 489 Q N -0.128 119.690 119.800 0.029 0.000 2.119 489 Q HA -0.177 4.163 4.340 0.000 0.000 0.201 489 Q C 2.205 178.220 176.000 0.025 0.000 0.972 489 Q CA 1.491 57.307 55.803 0.022 0.000 0.847 489 Q CB -0.233 28.513 28.738 0.014 0.000 0.903 489 Q HN 0.644 nan 8.270 nan 0.000 0.433 490 N N 0.116 118.832 118.700 0.026 0.000 2.120 490 N HA -0.118 4.622 4.740 0.000 0.000 0.188 490 N C 1.879 177.409 175.510 0.033 0.000 1.024 490 N CA 0.952 54.018 53.050 0.027 0.000 0.852 490 N CB -0.330 38.172 38.487 0.025 0.000 1.003 490 N HN 0.043 nan 8.380 nan 0.000 0.424 491 V N 1.695 121.633 119.914 0.039 0.000 2.343 491 V HA -0.224 3.896 4.120 0.000 0.000 0.247 491 V C 2.561 178.686 176.094 0.050 0.000 1.051 491 V CA 2.014 64.341 62.300 0.045 0.000 1.036 491 V CB -0.876 30.977 31.823 0.050 0.000 0.654 491 V HN 0.460 nan 8.190 nan 0.000 0.451 492 S N 1.042 116.769 115.700 0.044 0.000 2.400 492 S HA -0.204 4.266 4.470 0.000 0.000 0.232 492 S C 2.067 176.690 174.600 0.039 0.000 1.025 492 S CA 1.475 59.699 58.200 0.040 0.000 0.993 492 S CB -0.546 62.671 63.200 0.028 0.000 0.808 492 S HN 0.595 nan 8.310 nan 0.000 0.478 493 A N 2.282 125.124 122.820 0.036 0.000 1.902 493 A HA 0.034 4.354 4.320 0.000 0.000 0.217 493 A C 2.251 179.865 177.584 0.050 0.000 1.181 493 A CA 1.574 53.631 52.037 0.033 0.000 0.623 493 A CB -0.677 18.340 19.000 0.028 0.000 0.818 493 A HN 0.547 nan 8.150 nan 0.000 0.443 494 I N 0.296 120.906 120.570 0.067 0.000 2.163 494 I HA -0.196 3.974 4.170 0.000 0.000 0.240 494 I C 2.441 178.664 176.117 0.177 0.000 1.081 494 I CA 1.050 62.411 61.300 0.102 0.000 1.353 494 I CB -1.218 36.833 38.000 0.085 0.000 1.054 494 I HN 0.217 nan 8.210 nan 0.000 0.407 495 I N 1.278 121.946 120.570 0.164 0.000 2.091 495 I HA -0.302 3.869 4.170 0.000 0.000 0.239 495 I C 2.490 178.602 176.117 -0.008 0.000 1.061 495 I CA 1.614 63.024 61.300 0.183 0.000 1.317 495 I CB -1.293 36.774 38.000 0.112 0.000 1.031 495 I HN 0.297 nan 8.210 nan 0.000 0.401 496 K N 0.223 120.619 120.400 -0.008 0.000 2.103 496 K HA -0.176 4.144 4.320 0.000 0.000 0.207 496 K C 2.268 178.831 176.600 -0.062 0.000 1.048 496 K CA 1.292 57.549 56.287 -0.050 0.000 0.930 496 K CB -0.174 32.316 32.500 -0.017 0.000 0.716 496 K HN 0.299 nan 8.250 nan 0.000 0.444 497 R N 0.014 120.514 120.500 0.001 0.000 2.066 497 R HA -0.169 4.172 4.340 0.000 0.000 0.232 497 R C 2.475 178.794 176.300 0.032 0.000 1.131 497 R CA 1.925 58.039 56.100 0.023 0.000 0.955 497 R CB -0.349 29.986 30.300 0.057 0.000 0.851 497 R HN 0.411 nan 8.270 nan 0.000 0.432 498 Y N 0.691 120.998 120.300 0.012 0.000 2.337 498 Y HA 0.049 4.599 4.550 0.000 0.000 0.293 498 Y C 1.964 177.874 175.900 0.017 0.000 1.123 498 Y CA 0.852 58.958 58.100 0.011 0.000 1.201 498 Y CB -0.088 38.376 38.460 0.006 0.000 1.011 498 Y HN -0.246 nan 8.280 nan 0.000 0.545 499 K N 1.421 121.248 120.400 -0.955 0.000 2.167 499 K HA 0.234 4.554 4.320 0.000 0.000 0.203 499 K C 1.058 177.496 176.600 -0.270 0.000 1.052 499 K CA 1.135 56.971 56.287 -0.751 0.000 0.956 499 K CB -0.561 31.532 32.500 -0.679 0.000 0.735 499 K HN 0.724 nan 8.250 nan 0.000 0.451 500 G N 0.213 108.905 108.800 -0.180 0.000 2.725 500 G HA2 -0.295 3.665 3.960 0.000 0.000 0.220 500 G HA3 -0.295 3.665 3.960 0.000 0.000 0.220 500 G C 0.442 175.299 174.900 -0.071 0.000 1.357 500 G CA 0.094 45.141 45.100 -0.088 0.000 0.866 500 G HN 0.211 nan 8.290 nan 0.000 0.548 501 E N -0.654 119.515 120.200 -0.051 0.000 2.169 501 E HA -0.222 4.129 4.350 0.000 0.000 0.202 501 E C 1.831 178.392 176.600 -0.066 0.000 1.016 501 E CA 1.671 58.041 56.400 -0.050 0.000 0.817 501 E CB -0.112 29.563 29.700 -0.041 0.000 0.736 501 E HN 0.485 nan 8.360 nan 0.000 0.462 502 D N 0.262 120.622 120.400 -0.067 0.000 2.265 502 D HA -0.163 4.478 4.640 0.000 0.000 0.208 502 D C 1.792 178.014 176.300 -0.129 0.000 0.977 502 D CA 0.398 54.336 54.000 -0.104 0.000 0.871 502 D CB -0.196 40.573 40.800 -0.051 0.000 0.925 502 D HN 0.231 nan 8.370 nan 0.000 0.485 503 I N 1.392 121.932 120.570 -0.049 0.000 2.315 503 I HA -0.286 3.884 4.170 0.000 0.000 0.251 503 I C 2.030 178.125 176.117 -0.036 0.000 1.125 503 I CA 1.246 62.550 61.300 0.007 0.000 1.392 503 I CB -0.332 37.656 38.000 -0.019 0.000 1.065 503 I HN -0.063 nan 8.210 nan 0.000 0.424 504 S N -0.303 115.347 115.700 -0.083 0.000 2.603 504 S HA -0.149 4.321 4.470 0.000 0.000 0.229 504 S C 2.041 176.559 174.600 -0.138 0.000 0.972 504 S CA 0.566 58.716 58.200 -0.083 0.000 0.935 504 S CB -0.672 62.485 63.200 -0.071 0.000 0.769 504 S HN 0.631 nan 8.310 nan 0.000 0.536 505 R N -0.519 119.812 120.500 -0.282 0.000 2.334 505 R HA 0.266 4.606 4.340 0.000 0.000 0.216 505 R C -0.913 175.091 176.300 -0.494 0.000 0.905 505 R CA 0.015 55.857 56.100 -0.430 0.000 1.064 505 R CB 0.206 30.138 30.300 -0.612 0.000 1.046 505 R HN 0.426 nan 8.270 nan 0.000 0.508 506 Y N -0.925 119.370 120.300 -0.008 0.000 2.536 506 Y HA 0.378 4.928 4.550 0.000 0.000 0.347 506 Y C -0.713 175.188 175.900 0.002 0.000 1.000 506 Y CA -1.795 56.308 58.100 0.004 0.000 1.051 506 Y CB 1.643 40.105 38.460 0.002 0.000 1.259 506 Y HN -0.144 nan 8.280 nan 0.000 0.468 507 D N 1.935 122.464 120.400 0.215 0.000 2.344 507 D HA 0.482 5.122 4.640 0.000 0.000 0.239 507 D C -0.860 175.504 176.300 0.107 0.000 1.064 507 D CA -0.109 53.948 54.000 0.095 0.000 0.829 507 D CB 1.264 42.132 40.800 0.113 0.000 1.129 507 D HN 0.356 nan 8.370 nan 0.000 0.506 508 I N 2.906 123.480 120.570 0.006 0.000 2.330 508 I HA 0.196 4.366 4.170 0.000 0.000 0.289 508 I C -0.360 175.723 176.117 -0.055 0.000 1.001 508 I CA -0.700 60.619 61.300 0.031 0.000 1.193 508 I CB 0.901 38.915 38.000 0.023 0.000 1.345 508 I HN 0.209 nan 8.210 nan 0.000 0.461 509 H N 4.893 123.976 119.070 0.022 0.000 2.519 509 H HA 0.497 5.053 4.556 0.000 0.000 0.316 509 H C -0.617 174.723 175.328 0.020 0.000 1.065 509 H CA -0.400 55.664 56.048 0.027 0.000 1.264 509 H CB 1.417 31.193 29.762 0.023 0.000 1.413 509 H HN 0.204 nan 8.280 nan 0.000 0.465 510 V N 3.871 123.855 119.914 0.116 0.000 2.555 510 V HA 0.324 4.444 4.120 0.000 0.000 0.302 510 V C -0.330 175.834 176.094 0.117 0.000 1.038 510 V CA -0.776 61.571 62.300 0.079 0.000 0.887 510 V CB 1.756 33.621 31.823 0.069 0.000 0.991 510 V HN 0.748 nan 8.190 nan 0.000 0.434 511 Q N 3.562 123.400 119.800 0.064 0.000 2.292 511 Q HA 0.492 4.832 4.340 0.000 0.000 0.270 511 Q C -1.828 174.206 176.000 0.057 0.000 1.024 511 Q CA -0.562 55.305 55.803 0.108 0.000 0.768 511 Q CB 1.604 30.385 28.738 0.072 0.000 1.250 511 Q HN 0.660 nan 8.270 nan 0.000 0.447 512 F N 3.890 123.826 119.950 -0.023 0.000 2.413 512 F HA 0.202 4.729 4.527 0.000 0.000 0.359 512 F C -0.066 175.689 175.800 -0.076 0.000 1.122 512 F CA -0.678 57.297 58.000 -0.041 0.000 1.160 512 F CB 0.563 39.538 39.000 -0.041 0.000 1.146 512 F HN 0.436 nan 8.300 nan 0.000 0.514 513 L N 4.557 125.796 121.223 0.026 0.000 2.455 513 L HA 0.025 4.365 4.340 0.000 0.000 0.272 513 L C 0.800 177.594 176.870 -0.127 0.000 1.174 513 L CA 0.353 55.170 54.840 -0.037 0.000 0.869 513 L CB 0.166 42.204 42.059 -0.035 0.000 1.130 513 L HN 0.657 nan 8.230 nan 0.000 0.474 514 Q N -0.189 119.430 119.800 -0.302 0.000 2.468 514 Q HA -0.224 4.116 4.340 0.000 0.000 0.256 514 Q C 0.194 175.727 176.000 -0.779 0.000 0.984 514 Q CA 1.002 56.373 55.803 -0.720 0.000 1.110 514 Q CB -2.033 26.539 28.738 -0.277 0.000 1.527 514 Q HN 0.880 nan 8.270 nan 0.000 0.535 515 T N -2.802 111.469 114.554 -0.471 0.000 4.058 515 T HA 0.277 4.627 4.350 0.000 0.000 0.252 515 T C 0.503 175.089 174.700 -0.191 0.000 1.264 515 T CA -0.446 61.519 62.100 -0.225 0.000 1.094 515 T CB -0.260 68.569 68.868 -0.065 0.000 1.316 515 T HN 0.188 nan 8.240 nan 0.000 0.872 516 Y N 0.938 121.270 120.300 0.053 0.000 2.483 516 Y HA 0.060 4.610 4.550 0.000 0.000 0.291 516 Y C 1.911 177.834 175.900 0.040 0.000 1.143 516 Y CA 0.476 58.598 58.100 0.038 0.000 1.289 516 Y CB -0.324 38.152 38.460 0.027 0.000 0.983 516 Y HN 0.463 nan 8.280 nan 0.000 0.556 517 E N -0.504 119.798 120.200 0.169 0.000 2.476 517 E HA 0.358 4.708 4.350 0.000 0.000 0.196 517 E C 0.863 177.487 176.600 0.040 0.000 1.029 517 E CA 0.439 56.901 56.400 0.103 0.000 0.896 517 E CB 0.338 30.102 29.700 0.106 0.000 1.012 517 E HN 0.343 nan 8.360 nan 0.000 0.475 518 G N -0.810 108.001 108.800 0.018 0.000 2.661 518 G HA2 -0.120 3.840 3.960 0.000 0.000 0.685 518 G HA3 -0.120 3.840 3.960 0.000 0.000 0.685 518 G C -0.999 173.859 174.900 -0.069 0.000 1.298 518 G CA -0.639 44.439 45.100 -0.036 0.000 0.855 518 G HN 0.088 nan 8.290 nan 0.000 0.560 519 V N 1.286 121.116 119.914 -0.139 0.000 2.577 519 V HA 0.711 4.832 4.120 0.000 0.000 0.303 519 V C 0.062 176.064 176.094 -0.152 0.000 1.042 519 V CA 0.115 62.298 62.300 -0.194 0.000 0.872 519 V CB 1.563 33.086 31.823 -0.501 0.000 0.998 519 V HN 1.208 nan 8.190 nan 0.000 0.423 520 E N 3.586 123.734 120.200 -0.086 0.000 2.288 520 E HA 0.854 5.205 4.350 0.000 0.000 0.268 520 E C 0.017 176.598 176.600 -0.033 0.000 0.885 520 E CA -0.303 56.061 56.400 -0.059 0.000 0.767 520 E CB 2.417 32.096 29.700 -0.035 0.000 1.220 520 E HN 1.259 nan 8.360 nan 0.000 0.427 521 G N 2.112 110.897 108.800 -0.026 0.000 2.757 521 G HA2 -0.160 3.800 3.960 0.000 0.000 0.638 521 G HA3 -0.160 3.800 3.960 0.000 0.000 0.638 521 G C -0.353 174.550 174.900 0.006 0.000 1.344 521 G CA -0.054 45.045 45.100 -0.003 0.000 0.855 521 G HN 0.893 nan 8.290 nan 0.000 0.537 522 D N -1.415 118.999 120.400 0.024 0.000 2.501 522 D HA 0.484 5.125 4.640 0.000 0.000 0.224 522 D C 1.722 178.055 176.300 0.056 0.000 1.202 522 D CA 1.151 55.175 54.000 0.039 0.000 0.829 522 D CB 0.063 40.881 40.800 0.029 0.000 1.023 522 D HN 1.114 nan 8.370 nan 0.000 0.499 523 A N 0.478 123.333 122.820 0.059 0.000 2.172 523 A HA 0.282 4.602 4.320 0.000 0.000 0.216 523 A C 2.026 179.658 177.584 0.080 0.000 1.154 523 A CA 1.093 53.167 52.037 0.061 0.000 0.701 523 A CB -0.320 18.714 19.000 0.057 0.000 0.789 523 A HN 0.357 nan 8.150 nan 0.000 0.465 524 A N -0.951 121.944 122.820 0.124 0.000 2.345 524 A HA 0.364 4.684 4.320 0.000 0.000 0.225 524 A C 1.920 179.571 177.584 0.111 0.000 1.243 524 A CA 0.785 52.910 52.037 0.147 0.000 0.875 524 A CB -0.416 18.784 19.000 0.333 0.000 0.929 524 A HN 0.325 nan 8.150 nan 0.000 0.502 525 S N 0.844 116.598 115.700 0.089 0.000 2.359 525 S HA -0.235 4.236 4.470 0.000 0.000 0.223 525 S C 1.902 176.524 174.600 0.037 0.000 1.039 525 S CA 1.932 60.172 58.200 0.066 0.000 1.042 525 S CB -0.581 62.649 63.200 0.050 0.000 0.915 525 S HN 0.862 nan 8.310 nan 0.000 0.439 526 I N -0.072 120.512 120.570 0.022 0.000 2.614 526 I HA -0.046 4.125 4.170 0.000 0.000 0.258 526 I C 1.902 178.009 176.117 -0.017 0.000 1.189 526 I CA 1.073 62.374 61.300 0.001 0.000 1.462 526 I CB -0.453 37.545 38.000 -0.003 0.000 1.092 526 I HN 0.070 nan 8.210 nan 0.000 0.442 527 S N 1.570 117.258 115.700 -0.020 0.000 2.357 527 S HA -0.058 4.413 4.470 0.000 0.000 0.221 527 S C 2.101 176.651 174.600 -0.084 0.000 1.031 527 S CA 1.372 59.536 58.200 -0.059 0.000 0.982 527 S CB -0.421 62.733 63.200 -0.077 0.000 0.853 527 S HN 0.375 nan 8.310 nan 0.000 0.458 528 V N 2.284 122.159 119.914 -0.066 0.000 2.343 528 V HA -0.190 3.930 4.120 0.000 0.000 0.247 528 V C 2.690 178.769 176.094 -0.025 0.000 1.051 528 V CA 1.654 63.917 62.300 -0.061 0.000 1.036 528 V CB -1.262 30.575 31.823 0.023 0.000 0.654 528 V HN 0.533 nan 8.190 nan 0.000 0.451 529 A N -0.133 122.683 122.820 -0.007 0.000 1.877 529 A HA -0.240 4.080 4.320 0.000 0.000 0.216 529 A C 2.415 179.988 177.584 -0.019 0.000 1.186 529 A CA 2.627 54.665 52.037 0.002 0.000 0.620 529 A CB -1.041 17.961 19.000 0.002 0.000 0.822 529 A HN 0.502 nan 8.150 nan 0.000 0.443 530 T N 0.322 114.852 114.554 -0.040 0.000 2.708 530 T HA -0.018 4.332 4.350 0.000 0.000 0.266 530 T C 2.243 176.912 174.700 -0.052 0.000 1.037 530 T CA 1.670 63.738 62.100 -0.054 0.000 1.146 530 T CB -0.516 68.315 68.868 -0.062 0.000 0.865 530 T HN 0.606 nan 8.240 nan 0.000 0.435 531 A N 0.912 123.696 122.820 -0.060 0.000 1.908 531 A HA -0.060 4.260 4.320 0.000 0.000 0.218 531 A C 2.594 180.155 177.584 -0.037 0.000 1.181 531 A CA 1.437 53.437 52.037 -0.062 0.000 0.627 531 A CB -1.015 17.929 19.000 -0.093 0.000 0.818 531 A HN 0.358 nan 8.150 nan 0.000 0.445 532 V N -0.017 119.885 119.914 -0.019 0.000 2.307 532 V HA -0.229 3.892 4.120 0.000 0.000 0.245 532 V C 2.408 178.520 176.094 0.031 0.000 1.045 532 V CA 1.921 64.227 62.300 0.009 0.000 1.024 532 V CB -0.613 31.229 31.823 0.031 0.000 0.651 532 V HN 0.568 nan 8.190 nan 0.000 0.449 533 I N 0.156 120.746 120.570 0.034 0.000 2.286 533 I HA -0.242 3.928 4.170 0.000 0.000 0.248 533 I C 2.708 178.829 176.117 0.006 0.000 1.115 533 I CA 1.792 63.117 61.300 0.042 0.000 1.392 533 I CB -0.367 37.595 38.000 -0.063 0.000 1.065 533 I HN 0.362 nan 8.210 nan 0.000 0.418 534 S N 0.668 116.355 115.700 -0.023 0.000 2.368 534 S HA -0.159 4.311 4.470 0.000 0.000 0.225 534 S C 2.193 176.778 174.600 -0.026 0.000 1.030 534 S CA 1.362 59.543 58.200 -0.032 0.000 0.999 534 S CB -0.165 63.010 63.200 -0.042 0.000 0.844 534 S HN 0.451 nan 8.310 nan 0.000 0.459 535 A N 1.131 123.936 122.820 -0.025 0.000 1.929 535 A HA 0.191 4.511 4.320 0.000 0.000 0.216 535 A C 2.226 179.777 177.584 -0.054 0.000 1.176 535 A CA 1.101 53.116 52.037 -0.037 0.000 0.628 535 A CB -0.665 18.315 19.000 -0.033 0.000 0.816 535 A HN 0.572 nan 8.150 nan 0.000 0.444 536 L N -0.736 120.467 121.223 -0.033 0.000 2.156 536 L HA -0.088 4.252 4.340 0.000 0.000 0.208 536 L C 2.043 178.898 176.870 -0.025 0.000 1.095 536 L CA 0.999 55.805 54.840 -0.056 0.000 0.770 536 L CB -0.183 41.892 42.059 0.027 0.000 0.914 536 L HN 0.316 nan 8.230 nan 0.000 0.439 537 E N -0.506 119.703 120.200 0.015 0.000 2.460 537 E HA 0.111 4.461 4.350 0.000 0.000 0.200 537 E C 1.317 177.913 176.600 -0.007 0.000 1.011 537 E CA 0.730 57.141 56.400 0.020 0.000 0.912 537 E CB 0.537 30.258 29.700 0.035 0.000 0.953 537 E HN 0.361 nan 8.360 nan 0.000 0.494 538 G N 2.078 110.865 108.800 -0.022 0.000 2.198 538 G HA2 -0.266 3.695 3.960 0.000 0.000 0.257 538 G HA3 -0.266 3.695 3.960 0.000 0.000 0.257 538 G C -0.121 174.765 174.900 -0.023 0.000 1.042 538 G CA 0.131 45.216 45.100 -0.025 0.000 0.791 538 G HN 0.123 nan 8.290 nan 0.000 0.502 539 I N 2.465 123.019 120.570 -0.026 0.000 2.312 539 I HA 0.383 4.553 4.170 0.000 0.000 0.290 539 I C -1.420 174.675 176.117 -0.036 0.000 1.008 539 I CA -3.257 58.024 61.300 -0.031 0.000 1.226 539 I CB 1.374 39.351 38.000 -0.038 0.000 1.371 539 I HN -0.070 nan 8.210 nan 0.000 0.468 540 P HA 0.179 nan 4.420 nan 0.000 0.269 540 P C -0.481 176.794 177.300 -0.042 0.000 1.215 540 P CA 0.033 63.112 63.100 -0.035 0.000 0.780 540 P CB 0.940 32.622 31.700 -0.030 0.000 0.898 541 I N 2.427 122.971 120.570 -0.043 0.000 2.377 541 I HA 0.298 4.469 4.170 0.000 0.000 0.293 541 I C 1.143 177.233 176.117 -0.045 0.000 0.987 541 I CA -1.012 60.258 61.300 -0.050 0.000 1.185 541 I CB 1.228 39.197 38.000 -0.053 0.000 1.341 541 I HN 0.135 nan 8.210 nan 0.000 0.455 542 R N 5.097 125.567 120.500 -0.049 0.000 2.522 542 R HA 0.026 4.367 4.340 0.000 0.000 0.284 542 R C 0.424 176.703 176.300 -0.036 0.000 1.032 542 R CA -0.346 55.729 56.100 -0.041 0.000 1.049 542 R CB 0.572 30.843 30.300 -0.048 0.000 0.956 542 R HN 0.560 nan 8.270 nan 0.000 0.422 543 Q N 1.659 121.443 119.800 -0.027 0.000 2.424 543 Q HA -0.073 4.267 4.340 0.000 0.000 0.204 543 Q C 0.533 176.524 176.000 -0.014 0.000 0.933 543 Q CA 0.892 56.681 55.803 -0.022 0.000 0.929 543 Q CB 0.174 28.900 28.738 -0.019 0.000 1.037 543 Q HN 0.648 nan 8.270 nan 0.000 0.511 544 D N -0.767 119.627 120.400 -0.011 0.000 2.319 544 D HA 0.028 4.668 4.640 0.000 0.000 0.230 544 D C 0.145 176.450 176.300 0.008 0.000 1.094 544 D CA -0.077 53.924 54.000 0.002 0.000 0.856 544 D CB 0.122 40.926 40.800 0.006 0.000 0.915 544 D HN -0.178 nan 8.370 nan 0.000 0.517 545 V N 0.183 120.094 119.914 -0.006 0.000 2.628 545 V HA 0.776 4.896 4.120 0.000 0.000 0.306 545 V C -0.051 176.040 176.094 -0.005 0.000 1.045 545 V CA -1.006 61.292 62.300 -0.004 0.000 0.905 545 V CB 1.608 33.407 31.823 -0.041 0.000 0.997 545 V HN 0.356 nan 8.190 nan 0.000 0.436 546 A N 5.769 128.596 122.820 0.012 0.000 2.413 546 A HA 1.062 5.383 4.320 0.000 0.000 0.307 546 A C -0.701 176.891 177.584 0.013 0.000 1.087 546 A CA -0.691 51.351 52.037 0.008 0.000 0.750 546 A CB 2.004 21.014 19.000 0.017 0.000 1.296 546 A HN 1.088 nan 8.150 nan 0.000 0.423 547 M N -0.180 119.423 119.600 0.005 0.000 2.569 547 M HA 0.830 5.310 4.480 0.000 0.000 0.279 547 M C -0.863 175.446 176.300 0.014 0.000 1.253 547 M CA -0.386 54.920 55.300 0.010 0.000 0.867 547 M CB 2.141 34.737 32.600 -0.008 0.000 1.727 547 M HN 0.742 nan 8.290 nan 0.000 0.467 548 T N 0.133 114.700 114.554 0.022 0.000 3.041 548 T HA 0.848 5.199 4.350 0.000 0.000 0.321 548 T C -1.057 173.659 174.700 0.026 0.000 1.184 548 T CA 0.330 62.447 62.100 0.028 0.000 1.050 548 T CB 1.771 70.660 68.868 0.034 0.000 1.159 548 T HN 1.568 nan 8.240 nan 0.000 0.469 549 G N 1.944 110.761 108.800 0.030 0.000 2.405 549 G HA2 0.443 4.403 3.960 0.000 0.000 0.303 549 G HA3 0.443 4.403 3.960 0.000 0.000 0.303 549 G C -0.812 174.106 174.900 0.029 0.000 1.644 549 G CA -0.025 45.091 45.100 0.026 0.000 0.899 549 G HN 0.865 nan 8.290 nan 0.000 0.667 550 S N -0.718 114.998 115.700 0.028 0.000 2.661 550 S HA 0.865 5.335 4.470 0.000 0.000 0.265 550 S C -0.429 174.186 174.600 0.024 0.000 1.225 550 S CA -0.289 57.928 58.200 0.029 0.000 0.986 550 S CB 1.249 64.465 63.200 0.026 0.000 1.008 550 S HN 1.448 nan 8.310 nan 0.000 0.565 551 L N 1.630 122.868 121.223 0.024 0.000 2.466 551 L HA 0.589 4.929 4.340 0.000 0.000 0.258 551 L C -0.535 176.347 176.870 0.020 0.000 0.973 551 L CA -0.114 54.739 54.840 0.021 0.000 0.826 551 L CB 2.057 44.130 42.059 0.022 0.000 1.372 551 L HN 0.817 nan 8.230 nan 0.000 0.409 552 S N 1.737 117.447 115.700 0.017 0.000 2.690 552 S HA 0.468 4.939 4.470 0.000 0.000 0.291 552 S C 1.153 175.764 174.600 0.019 0.000 1.138 552 S CA -0.113 58.097 58.200 0.017 0.000 1.013 552 S CB 1.478 64.687 63.200 0.014 0.000 1.053 552 S HN 1.096 nan 8.310 nan 0.000 0.539 553 V N -0.469 119.456 119.914 0.019 0.000 3.026 553 V HA 0.052 4.172 4.120 0.000 0.000 0.265 553 V C 1.770 177.877 176.094 0.022 0.000 1.121 553 V CA 1.127 63.440 62.300 0.022 0.000 1.142 553 V CB -1.262 30.573 31.823 0.020 0.000 0.730 553 V HN 0.853 nan 8.190 nan 0.000 0.503 554 R N 0.806 121.317 120.500 0.018 0.000 2.334 554 R HA 0.395 4.735 4.340 0.000 0.000 0.220 554 R C 1.649 177.958 176.300 0.015 0.000 0.917 554 R CA 0.565 56.675 56.100 0.017 0.000 1.073 554 R CB 0.307 30.615 30.300 0.014 0.000 1.056 554 R HN 0.704 nan 8.270 nan 0.000 0.506 555 G N 1.326 110.135 108.800 0.015 0.000 2.157 555 G HA2 -0.313 3.648 3.960 0.000 0.000 0.248 555 G HA3 -0.313 3.648 3.960 0.000 0.000 0.248 555 G C -0.118 174.786 174.900 0.007 0.000 0.979 555 G CA -0.080 45.026 45.100 0.010 0.000 0.650 555 G HN 0.432 nan 8.290 nan 0.000 0.529 556 E N 0.504 120.709 120.200 0.009 0.000 2.289 556 E HA 0.441 4.791 4.350 0.000 0.000 0.278 556 E C 0.396 177.001 176.600 0.010 0.000 1.032 556 E CA -0.559 55.846 56.400 0.008 0.000 0.854 556 E CB 0.921 30.626 29.700 0.009 0.000 1.046 556 E HN 0.105 nan 8.360 nan 0.000 0.409 557 V N 6.401 126.320 119.914 0.009 0.000 2.488 557 V HA 0.142 4.262 4.120 0.000 0.000 0.277 557 V C 0.364 176.466 176.094 0.013 0.000 1.046 557 V CA -0.124 62.183 62.300 0.011 0.000 0.986 557 V CB 0.502 32.331 31.823 0.010 0.000 0.989 557 V HN 0.580 nan 8.190 nan 0.000 0.475 558 L N 7.696 128.928 121.223 0.015 0.000 2.344 558 L HA 0.529 4.869 4.340 0.000 0.000 0.272 558 L C -2.043 174.838 176.870 0.017 0.000 1.035 558 L CA -2.041 52.808 54.840 0.016 0.000 0.807 558 L CB 1.889 43.958 42.059 0.016 0.000 1.237 558 L HN 0.407 nan 8.230 nan 0.000 0.442 559 P HA 0.107 nan 4.420 nan 0.000 0.268 559 P C -1.046 176.266 177.300 0.020 0.000 1.208 559 P CA 0.039 63.148 63.100 0.016 0.000 0.777 559 P CB 0.756 32.465 31.700 0.015 0.000 0.875 560 I N -1.719 118.864 120.570 0.021 0.000 3.108 560 I HA 0.815 4.985 4.170 0.000 0.000 0.312 560 I C -0.029 176.105 176.117 0.028 0.000 1.095 560 I CA -1.260 60.055 61.300 0.026 0.000 1.000 560 I CB 1.410 39.428 38.000 0.030 0.000 1.229 560 I HN 0.325 nan 8.210 nan 0.000 0.454 561 G N 0.298 109.118 108.800 0.033 0.000 2.389 561 G HA2 0.535 4.495 3.960 0.000 0.000 0.317 561 G HA3 0.535 4.495 3.960 0.000 0.000 0.317 561 G C 0.435 175.362 174.900 0.046 0.000 1.137 561 G CA -0.571 44.552 45.100 0.038 0.000 0.870 561 G HN 1.877 nan 8.290 nan 0.000 0.496 562 G N -0.459 108.375 108.800 0.056 0.000 2.225 562 G HA2 0.090 4.050 3.960 0.000 0.000 0.264 562 G HA3 0.090 4.050 3.960 0.000 0.000 0.264 562 G C 1.239 176.173 174.900 0.057 0.000 1.060 562 G CA 0.853 45.992 45.100 0.065 0.000 0.833 562 G HN 1.664 nan 8.290 nan 0.000 0.498 563 A N -0.726 122.120 122.820 0.044 0.000 1.917 563 A HA 0.011 4.331 4.320 0.000 0.000 0.219 563 A C 2.531 180.128 177.584 0.023 0.000 1.182 563 A CA 2.876 54.925 52.037 0.019 0.000 0.633 563 A CB -0.732 18.258 19.000 -0.017 0.000 0.819 563 A HN 0.864 nan 8.150 nan 0.000 0.448 564 T N 0.180 114.763 114.554 0.048 0.000 2.701 564 T HA -0.058 4.292 4.350 0.000 0.000 0.263 564 T C -0.141 174.603 174.700 0.073 0.000 1.040 564 T CA 1.790 63.932 62.100 0.070 0.000 1.147 564 T CB -1.123 67.847 68.868 0.170 0.000 0.865 564 T HN 0.391 nan 8.240 nan 0.000 0.426 565 P HA -0.000 nan 4.420 nan 0.000 0.216 565 P C 1.373 178.708 177.300 0.059 0.000 1.150 565 P CA 1.147 64.290 63.100 0.072 0.000 0.837 565 P CB -0.172 31.573 31.700 0.075 0.000 0.786 566 A N -0.719 122.132 122.820 0.053 0.000 1.898 566 A HA -0.150 4.170 4.320 0.000 0.000 0.216 566 A C 2.197 179.804 177.584 0.038 0.000 1.181 566 A CA 1.339 53.403 52.037 0.046 0.000 0.620 566 A CB -1.545 17.480 19.000 0.042 0.000 0.819 566 A HN 0.107 nan 8.150 nan 0.000 0.442 567 I N -0.360 120.230 120.570 0.034 0.000 2.315 567 I HA -0.231 3.940 4.170 0.000 0.000 0.248 567 I C 2.369 178.505 176.117 0.031 0.000 1.117 567 I CA 1.349 62.665 61.300 0.027 0.000 1.404 567 I CB -0.390 37.618 38.000 0.014 0.000 1.071 567 I HN 0.429 nan 8.210 nan 0.000 0.419 568 E N 0.938 121.161 120.200 0.039 0.000 2.153 568 E HA -0.193 4.157 4.350 0.000 0.000 0.194 568 E C 2.316 178.938 176.600 0.037 0.000 0.988 568 E CA 1.157 57.581 56.400 0.041 0.000 0.811 568 E CB -0.126 29.605 29.700 0.051 0.000 0.746 568 E HN 0.521 nan 8.360 nan 0.000 0.466 569 A N 1.457 124.300 122.820 0.039 0.000 1.930 569 A HA -0.037 4.284 4.320 0.000 0.000 0.217 569 A C 2.377 179.978 177.584 0.028 0.000 1.175 569 A CA 1.419 53.477 52.037 0.035 0.000 0.627 569 A CB -0.466 18.557 19.000 0.038 0.000 0.815 569 A HN 0.282 nan 8.150 nan 0.000 0.443 570 A N 0.191 123.028 122.820 0.027 0.000 1.877 570 A HA -0.090 4.230 4.320 0.000 0.000 0.216 570 A C 2.113 179.710 177.584 0.022 0.000 1.186 570 A CA 1.517 53.568 52.037 0.024 0.000 0.620 570 A CB -0.635 18.381 19.000 0.027 0.000 0.822 570 A HN 0.483 nan 8.150 nan 0.000 0.443 571 I N -0.555 120.028 120.570 0.023 0.000 2.163 571 I HA -0.286 3.884 4.170 0.000 0.000 0.243 571 I C 2.595 178.723 176.117 0.019 0.000 1.085 571 I CA 1.950 63.262 61.300 0.020 0.000 1.347 571 I CB -0.371 37.641 38.000 0.021 0.000 1.044 571 I HN 0.561 nan 8.210 nan 0.000 0.408 572 E N 1.246 121.459 120.200 0.021 0.000 2.153 572 E HA -0.210 4.140 4.350 0.000 0.000 0.194 572 E C 2.056 178.665 176.600 0.014 0.000 0.988 572 E CA 1.179 57.590 56.400 0.019 0.000 0.811 572 E CB 0.025 29.740 29.700 0.024 0.000 0.746 572 E HN 0.499 nan 8.360 nan 0.000 0.466 573 A N -0.076 122.752 122.820 0.014 0.000 2.208 573 A HA 0.245 4.565 4.320 0.000 0.000 0.209 573 A C 1.656 179.245 177.584 0.007 0.000 1.161 573 A CA 0.862 52.904 52.037 0.009 0.000 0.782 573 A CB -0.243 18.762 19.000 0.009 0.000 0.816 573 A HN 0.462 nan 8.150 nan 0.000 0.477 574 G N -1.137 107.669 108.800 0.010 0.000 2.132 574 G HA2 -0.200 3.760 3.960 0.000 0.000 0.228 574 G HA3 -0.200 3.760 3.960 0.000 0.000 0.228 574 G C -0.017 174.890 174.900 0.012 0.000 1.000 574 G CA 0.166 45.272 45.100 0.010 0.000 0.693 574 G HN 0.380 nan 8.290 nan 0.000 0.515 575 I N 0.266 120.845 120.570 0.015 0.000 2.441 575 I HA 0.316 4.486 4.170 0.000 0.000 0.287 575 I C 1.494 177.627 176.117 0.028 0.000 1.049 575 I CA -0.087 61.225 61.300 0.019 0.000 1.381 575 I CB 1.232 39.244 38.000 0.020 0.000 1.409 575 I HN 0.099 nan 8.210 nan 0.000 0.523 576 K N 5.030 125.451 120.400 0.034 0.000 2.243 576 K HA 0.214 4.534 4.320 0.000 0.000 0.201 576 K C -0.137 176.509 176.600 0.076 0.000 1.051 576 K CA 0.956 57.270 56.287 0.045 0.000 0.970 576 K CB 0.192 32.717 32.500 0.043 0.000 0.755 576 K HN 0.511 nan 8.250 nan 0.000 0.465 577 M N 0.570 120.233 119.600 0.105 0.000 2.464 577 M HA 0.317 4.797 4.480 0.000 0.000 0.308 577 M C -1.471 174.925 176.300 0.160 0.000 1.127 577 M CA -0.833 54.587 55.300 0.200 0.000 0.913 577 M CB 3.108 35.893 32.600 0.309 0.000 1.689 577 M HN -0.267 nan 8.290 nan 0.000 0.445 578 V N 4.473 124.504 119.914 0.196 0.000 2.638 578 V HA 0.626 4.746 4.120 0.000 0.000 0.306 578 V C -1.323 174.879 176.094 0.180 0.000 1.052 578 V CA -0.551 61.827 62.300 0.130 0.000 0.885 578 V CB 2.002 33.867 31.823 0.070 0.000 0.999 578 V HN 0.807 nan 8.190 nan 0.000 0.424 579 I N 7.831 128.472 120.570 0.118 0.000 2.359 579 I HA 0.569 4.739 4.170 0.000 0.000 0.294 579 I C -0.035 176.122 176.117 0.066 0.000 0.987 579 I CA -0.444 60.922 61.300 0.110 0.000 1.225 579 I CB 1.446 39.469 38.000 0.037 0.000 1.366 579 I HN 0.683 nan 8.210 nan 0.000 0.466 580 I N 3.922 124.531 120.570 0.064 0.000 3.095 580 I HA 0.671 4.841 4.170 0.000 0.000 0.310 580 I C -2.932 173.202 176.117 0.029 0.000 1.196 580 I CA -2.866 58.455 61.300 0.035 0.000 0.985 580 I CB 2.248 40.258 38.000 0.018 0.000 1.250 580 I HN 0.166 nan 8.210 nan 0.000 0.446 581 P HA 0.146 nan 4.420 nan 0.000 0.271 581 P C -0.048 177.258 177.300 0.010 0.000 1.216 581 P CA -0.274 62.835 63.100 0.016 0.000 0.771 581 P CB 0.867 32.575 31.700 0.014 0.000 0.864 582 K N 2.247 122.654 120.400 0.012 0.000 2.211 582 K HA -0.168 4.152 4.320 0.000 0.000 0.204 582 K C 1.907 178.506 176.600 -0.000 0.000 1.047 582 K CA 1.577 57.868 56.287 0.006 0.000 0.935 582 K CB -0.302 32.204 32.500 0.010 0.000 0.728 582 K HN 0.311 nan 8.250 nan 0.000 0.452 583 S N 0.439 116.142 115.700 0.004 0.000 2.440 583 S HA -0.114 4.356 4.470 0.000 0.000 0.238 583 S C 0.945 175.545 174.600 -0.000 0.000 1.010 583 S CA 1.591 59.794 58.200 0.005 0.000 0.972 583 S CB -0.284 62.922 63.200 0.010 0.000 0.774 583 S HN 0.486 nan 8.310 nan 0.000 0.501 584 N N 0.417 119.112 118.700 -0.009 0.000 2.230 584 N HA 0.110 4.850 4.740 0.000 0.000 0.202 584 N C 1.339 176.812 175.510 -0.062 0.000 1.119 584 N CA 0.274 53.309 53.050 -0.025 0.000 0.851 584 N CB 0.256 38.732 38.487 -0.018 0.000 0.990 584 N HN 0.654 nan 8.380 nan 0.000 0.497 585 E N 1.371 121.538 120.200 -0.055 0.000 2.209 585 E HA -0.197 4.154 4.350 0.000 0.000 0.196 585 E C 0.901 177.420 176.600 -0.135 0.000 0.993 585 E CA 1.036 57.386 56.400 -0.084 0.000 0.819 585 E CB -0.120 29.546 29.700 -0.058 0.000 0.745 585 E HN 0.258 nan 8.360 nan 0.000 0.477 586 K N 0.308 120.644 120.400 -0.108 0.000 2.458 586 K HA 0.027 4.347 4.320 0.000 0.000 0.194 586 K C 0.386 176.831 176.600 -0.260 0.000 1.024 586 K CA 0.252 56.461 56.287 -0.131 0.000 1.108 586 K CB 0.395 32.884 32.500 -0.017 0.000 0.846 586 K HN 0.130 nan 8.250 nan 0.000 0.518 587 D N 0.628 120.848 120.400 -0.299 0.000 2.363 587 D HA 0.024 4.664 4.640 0.000 0.000 0.214 587 D C -0.349 175.531 176.300 -0.700 0.000 1.093 587 D CA 0.234 54.023 54.000 -0.351 0.000 0.837 587 D CB 0.775 41.533 40.800 -0.070 0.000 0.948 587 D HN -0.137 nan 8.370 nan 0.000 0.507 588 V N 1.817 121.273 119.914 -0.763 0.000 2.364 588 V HA 0.240 4.360 4.120 0.000 0.000 0.272 588 V C -0.504 175.103 176.094 -0.813 0.000 1.036 588 V CA -0.337 61.621 62.300 -0.569 0.000 0.880 588 V CB 0.554 32.210 31.823 -0.279 0.000 0.991 588 V HN -0.092 nan 8.190 nan 0.000 0.460 589 F N 6.050 126.009 119.950 0.015 0.000 2.513 589 F HA 0.653 5.181 4.527 0.000 0.000 0.358 589 F C -0.227 175.581 175.800 0.014 0.000 1.118 589 F CA -0.586 57.423 58.000 0.015 0.000 1.037 589 F CB 1.090 40.102 39.000 0.020 0.000 1.276 589 F HN 0.186 nan 8.300 nan 0.000 0.446 590 L N 2.368 123.666 121.223 0.124 0.000 2.408 590 L HA 0.573 4.913 4.340 0.000 0.000 0.268 590 L C 0.192 177.104 176.870 0.070 0.000 0.986 590 L CA -0.984 53.903 54.840 0.078 0.000 0.820 590 L CB 2.497 44.573 42.059 0.028 0.000 1.303 590 L HN 0.577 nan 8.230 nan 0.000 0.411 591 S N 1.059 116.795 115.700 0.059 0.000 2.600 591 S HA 0.157 4.627 4.470 0.000 0.000 0.265 591 S C 0.943 175.560 174.600 0.029 0.000 1.325 591 S CA -0.499 57.728 58.200 0.046 0.000 1.002 591 S CB 1.337 64.560 63.200 0.039 0.000 0.921 591 S HN 0.706 nan 8.310 nan 0.000 0.554 592 K N 0.627 121.040 120.400 0.022 0.000 2.044 592 K HA -0.247 4.073 4.320 0.000 0.000 0.210 592 K C 1.697 178.301 176.600 0.008 0.000 1.049 592 K CA 2.324 58.618 56.287 0.011 0.000 0.927 592 K CB -0.659 31.846 32.500 0.008 0.000 0.713 592 K HN 0.866 nan 8.250 nan 0.000 0.443 593 D N 0.385 120.791 120.400 0.011 0.000 2.103 593 D HA -0.168 4.472 4.640 0.000 0.000 0.190 593 D C 1.716 178.021 176.300 0.009 0.000 0.997 593 D CA 1.816 55.822 54.000 0.009 0.000 0.833 593 D CB 0.135 40.942 40.800 0.011 0.000 0.961 593 D HN 0.114 nan 8.370 nan 0.000 0.447 594 K N -0.229 120.179 120.400 0.014 0.000 2.147 594 K HA -0.047 4.273 4.320 0.000 0.000 0.205 594 K C 2.172 178.775 176.600 0.005 0.000 1.049 594 K CA 0.886 57.181 56.287 0.013 0.000 0.936 594 K CB -0.153 32.361 32.500 0.022 0.000 0.722 594 K HN 0.181 nan 8.250 nan 0.000 0.446 595 A N 1.892 124.713 122.820 0.002 0.000 1.978 595 A HA -0.210 4.110 4.320 0.000 0.000 0.220 595 A C 1.754 179.326 177.584 -0.019 0.000 1.170 595 A CA 1.478 53.507 52.037 -0.012 0.000 0.636 595 A CB -0.335 18.657 19.000 -0.013 0.000 0.810 595 A HN 0.339 nan 8.150 nan 0.000 0.448 596 E N -0.124 120.069 120.200 -0.012 0.000 2.338 596 E HA -0.122 4.228 4.350 0.000 0.000 0.197 596 E C 1.425 178.019 176.600 -0.010 0.000 1.007 596 E CA 0.898 57.290 56.400 -0.013 0.000 0.849 596 E CB -0.104 29.591 29.700 -0.008 0.000 0.774 596 E HN 0.606 nan 8.360 nan 0.000 0.506 597 K N 0.245 120.642 120.400 -0.005 0.000 2.459 597 K HA 0.181 4.501 4.320 0.000 0.000 0.193 597 K C 0.571 177.171 176.600 0.000 0.000 1.030 597 K CA 0.287 56.574 56.287 -0.000 0.000 1.026 597 K CB 0.716 33.219 32.500 0.005 0.000 0.809 597 K HN 0.068 nan 8.250 nan 0.000 0.504 598 I N 0.431 120.995 120.570 -0.010 0.000 2.918 598 I HA 0.069 4.239 4.170 0.000 0.000 0.301 598 I C -1.603 174.489 176.117 -0.042 0.000 1.312 598 I CA -0.811 60.484 61.300 -0.009 0.000 1.007 598 I CB 2.473 40.475 38.000 0.002 0.000 1.281 598 I HN -0.092 nan 8.210 nan 0.000 0.440 599 Q N 6.176 125.949 119.800 -0.045 0.000 2.314 599 Q HA 0.562 4.902 4.340 0.000 0.000 0.259 599 Q C -1.130 174.732 176.000 -0.231 0.000 0.951 599 Q CA -0.405 55.291 55.803 -0.177 0.000 0.909 599 Q CB 2.136 30.770 28.738 -0.174 0.000 1.236 599 Q HN 0.446 nan 8.270 nan 0.000 0.444 600 I N 2.983 123.368 120.570 -0.309 0.000 2.331 600 I HA 0.267 4.437 4.170 0.000 0.000 0.292 600 I C -0.753 175.148 176.117 -0.360 0.000 0.998 600 I CA -0.505 60.669 61.300 -0.210 0.000 1.267 600 I CB 0.609 38.533 38.000 -0.127 0.000 1.386 600 I HN 0.493 nan 8.210 nan 0.000 0.476 601 F N 7.750 127.688 119.950 -0.021 0.000 2.311 601 F HA 0.349 4.876 4.527 0.000 0.000 0.371 601 F C -2.074 173.714 175.800 -0.021 0.000 1.083 601 F CA -2.352 55.636 58.000 -0.020 0.000 1.113 601 F CB 0.975 39.964 39.000 -0.018 0.000 1.349 601 F HN 0.229 nan 8.300 nan 0.000 0.470 602 P HA 0.267 nan 4.420 nan 0.000 0.281 602 P C -0.821 176.522 177.300 0.073 0.000 1.252 602 P CA -0.119 63.018 63.100 0.061 0.000 0.778 602 P CB 2.005 33.714 31.700 0.015 0.000 0.895 603 V N 0.537 120.483 119.914 0.053 0.000 3.074 603 V HA 0.499 4.619 4.120 0.000 0.000 0.314 603 V C 0.624 176.731 176.094 0.022 0.000 1.117 603 V CA -0.601 61.722 62.300 0.038 0.000 1.014 603 V CB 2.335 34.176 31.823 0.029 0.000 1.057 603 V HN 0.454 nan 8.190 nan 0.000 0.438 604 E N 0.645 120.854 120.200 0.015 0.000 2.453 604 E HA 0.212 4.562 4.350 0.000 0.000 0.211 604 E C 0.257 176.860 176.600 0.006 0.000 0.897 604 E CA 0.802 57.209 56.400 0.011 0.000 1.063 604 E CB 1.164 30.870 29.700 0.010 0.000 1.080 604 E HN 0.972 nan 8.360 nan 0.000 0.512 605 T N -1.812 112.743 114.554 0.001 0.000 2.906 605 T HA 0.290 4.640 4.350 0.000 0.000 0.295 605 T C 0.670 175.362 174.700 -0.014 0.000 1.075 605 T CA -0.772 61.325 62.100 -0.005 0.000 1.005 605 T CB 1.866 70.730 68.868 -0.007 0.000 1.136 605 T HN -0.105 nan 8.240 nan 0.000 0.498 606 I N 1.635 122.196 120.570 -0.017 0.000 2.361 606 I HA -0.135 4.035 4.170 0.000 0.000 0.251 606 I C 2.080 178.169 176.117 -0.047 0.000 1.133 606 I CA 1.822 63.105 61.300 -0.028 0.000 1.413 606 I CB -0.519 37.466 38.000 -0.025 0.000 1.073 606 I HN 0.854 nan 8.210 nan 0.000 0.424 607 D N -0.134 120.238 120.400 -0.047 0.000 2.178 607 D HA -0.245 4.395 4.640 0.000 0.000 0.201 607 D C 1.642 177.907 176.300 -0.059 0.000 0.980 607 D CA 1.291 55.255 54.000 -0.060 0.000 0.842 607 D CB -0.599 40.171 40.800 -0.051 0.000 0.948 607 D HN 0.544 nan 8.370 nan 0.000 0.472 608 E N 0.502 120.675 120.200 -0.045 0.000 2.106 608 E HA -0.071 4.279 4.350 0.000 0.000 0.192 608 E C 2.462 179.019 176.600 -0.072 0.000 0.984 608 E CA 0.496 56.867 56.400 -0.047 0.000 0.806 608 E CB 0.156 29.843 29.700 -0.022 0.000 0.750 608 E HN 0.141 nan 8.360 nan 0.000 0.458 609 V N 1.567 121.443 119.914 -0.063 0.000 2.295 609 V HA -0.246 3.874 4.120 0.000 0.000 0.246 609 V C 2.265 178.300 176.094 -0.098 0.000 1.049 609 V CA 1.473 63.728 62.300 -0.075 0.000 1.024 609 V CB -0.414 31.378 31.823 -0.052 0.000 0.648 609 V HN 0.262 nan 8.190 nan 0.000 0.447 610 L N 0.521 121.689 121.223 -0.092 0.000 2.141 610 L HA -0.175 4.165 4.340 0.000 0.000 0.209 610 L C 2.660 179.465 176.870 -0.108 0.000 1.094 610 L CA 1.902 56.681 54.840 -0.101 0.000 0.763 610 L CB -0.756 41.238 42.059 -0.109 0.000 0.908 610 L HN 0.564 nan 8.230 nan 0.000 0.437 611 E N 0.626 120.762 120.200 -0.106 0.000 2.268 611 E HA -0.176 4.174 4.350 0.000 0.000 0.195 611 E C 2.072 178.586 176.600 -0.144 0.000 0.995 611 E CA 1.064 57.400 56.400 -0.107 0.000 0.836 611 E CB -0.143 29.505 29.700 -0.087 0.000 0.763 611 E HN 0.541 nan 8.360 nan 0.000 0.491 612 I N 1.116 121.571 120.570 -0.192 0.000 2.429 612 I HA -0.043 4.127 4.170 0.000 0.000 0.247 612 I C 2.551 178.534 176.117 -0.223 0.000 1.099 612 I CA 0.847 61.970 61.300 -0.294 0.000 1.422 612 I CB -0.090 37.636 38.000 -0.457 0.000 1.112 612 I HN 0.207 nan 8.210 nan 0.000 0.430 613 A N 0.752 123.472 122.820 -0.166 0.000 1.970 613 A HA 0.139 4.460 4.320 0.000 0.000 0.216 613 A C 1.266 178.792 177.584 -0.096 0.000 1.170 613 A CA 0.393 52.357 52.037 -0.122 0.000 0.645 613 A CB -0.473 18.467 19.000 -0.100 0.000 0.816 613 A HN 0.218 nan 8.150 nan 0.000 0.447 614 L N 0.884 122.050 121.223 -0.094 0.000 2.380 614 L HA 0.185 4.525 4.340 0.000 0.000 0.273 614 L C 0.595 177.422 176.870 -0.071 0.000 1.138 614 L CA -0.417 54.377 54.840 -0.078 0.000 0.832 614 L CB 0.751 42.763 42.059 -0.079 0.000 1.124 614 L HN 0.446 nan 8.230 nan 0.000 0.454 615 E N 2.806 122.972 120.200 -0.057 0.000 2.384 615 E HA -0.012 4.339 4.350 0.000 0.000 0.266 615 E C -0.382 176.191 176.600 -0.045 0.000 1.012 615 E CA -0.677 55.694 56.400 -0.048 0.000 0.901 615 E CB 0.725 30.402 29.700 -0.038 0.000 0.967 615 E HN 0.358 nan 8.360 nan 0.000 0.435 616 E N 1.811 121.986 120.200 -0.041 0.000 2.414 616 E HA 0.072 4.422 4.350 0.000 0.000 0.263 616 E C -0.594 175.989 176.600 -0.028 0.000 1.000 616 E CA 0.338 56.716 56.400 -0.036 0.000 0.914 616 E CB 1.113 30.794 29.700 -0.031 0.000 0.948 616 E HN 0.598 nan 8.360 nan 0.000 0.444 617 S N 1.248 116.932 115.700 -0.027 0.000 2.656 617 S HA 0.094 4.564 4.470 0.000 0.000 0.265 617 S C 0.528 175.116 174.600 -0.020 0.000 1.110 617 S CA -0.668 57.519 58.200 -0.021 0.000 0.821 617 S CB 0.896 64.083 63.200 -0.021 0.000 1.099 617 S HN 0.301 nan 8.310 nan 0.000 0.471 618 E N 1.178 121.369 120.200 -0.015 0.000 2.107 618 E HA 0.050 4.400 4.350 0.000 0.000 0.191 618 E C 1.602 178.195 176.600 -0.013 0.000 0.982 618 E CA 1.789 58.181 56.400 -0.012 0.000 0.809 618 E CB -0.261 29.434 29.700 -0.008 0.000 0.756 618 E HN 0.594 nan 8.360 nan 0.000 0.459 619 K N 0.294 120.686 120.400 -0.013 0.000 2.063 619 K HA -0.197 4.123 4.320 0.000 0.000 0.208 619 K C 2.188 178.776 176.600 -0.021 0.000 1.048 619 K CA 1.703 57.983 56.287 -0.011 0.000 0.928 619 K CB -0.142 32.352 32.500 -0.011 0.000 0.713 619 K HN 0.058 nan 8.250 nan 0.000 0.442 620 K N 0.840 121.222 120.400 -0.030 0.000 2.025 620 K HA -0.145 4.175 4.320 0.000 0.000 0.207 620 K C 1.997 178.570 176.600 -0.045 0.000 1.049 620 K CA 1.233 57.494 56.287 -0.044 0.000 0.933 620 K CB 0.020 32.492 32.500 -0.048 0.000 0.714 620 K HN 0.045 nan 8.250 nan 0.000 0.438 621 R N 0.374 120.853 120.500 -0.035 0.000 2.120 621 R HA -0.152 4.188 4.340 0.000 0.000 0.234 621 R C 2.270 178.554 176.300 -0.027 0.000 1.123 621 R CA 1.573 57.654 56.100 -0.032 0.000 0.975 621 R CB -0.165 30.120 30.300 -0.024 0.000 0.866 621 R HN 0.304 nan 8.270 nan 0.000 0.446 622 E N 1.290 121.478 120.200 -0.020 0.000 2.107 622 E HA -0.130 4.220 4.350 0.000 0.000 0.191 622 E C 1.798 178.389 176.600 -0.015 0.000 0.982 622 E CA 0.767 57.161 56.400 -0.010 0.000 0.809 622 E CB -0.243 29.457 29.700 0.000 0.000 0.756 622 E HN 0.156 nan 8.360 nan 0.000 0.459 623 L N 0.371 121.575 121.223 -0.033 0.000 2.027 623 L HA -0.114 4.227 4.340 0.000 0.000 0.206 623 L C 2.038 178.845 176.870 -0.103 0.000 1.074 623 L CA 1.516 56.316 54.840 -0.067 0.000 0.745 623 L CB -0.865 41.138 42.059 -0.094 0.000 0.898 623 L HN 0.276 nan 8.230 nan 0.000 0.433 624 L N 0.377 121.547 121.223 -0.089 0.000 2.012 624 L HA -0.250 4.090 4.340 0.000 0.000 0.210 624 L C 2.865 179.699 176.870 -0.060 0.000 1.073 624 L CA 2.011 56.799 54.840 -0.086 0.000 0.748 624 L CB -1.154 40.864 42.059 -0.068 0.000 0.891 624 L HN 0.471 nan 8.230 nan 0.000 0.431 625 R N 0.207 120.685 120.500 -0.037 0.000 2.083 625 R HA -0.210 4.130 4.340 0.000 0.000 0.237 625 R C 2.439 178.734 176.300 -0.008 0.000 1.137 625 R CA 1.668 57.757 56.100 -0.018 0.000 0.951 625 R CB -0.240 30.054 30.300 -0.009 0.000 0.851 625 R HN 0.214 nan 8.270 nan 0.000 0.434 626 R N 0.403 120.902 120.500 -0.002 0.000 2.081 626 R HA -0.098 4.242 4.340 0.000 0.000 0.235 626 R C 2.279 178.598 176.300 0.033 0.000 1.131 626 R CA 1.771 57.891 56.100 0.034 0.000 0.960 626 R CB -0.239 30.105 30.300 0.073 0.000 0.856 626 R HN 0.330 nan 8.270 nan 0.000 0.436 627 I N 0.238 120.782 120.570 -0.043 0.000 2.286 627 I HA -0.220 3.951 4.170 0.000 0.000 0.245 627 I C 2.358 178.463 176.117 -0.019 0.000 1.104 627 I CA 1.128 62.391 61.300 -0.063 0.000 1.397 627 I CB -0.176 37.702 38.000 -0.203 0.000 1.072 627 I HN 0.172 nan 8.210 nan 0.000 0.417 628 R N 0.533 121.017 120.500 -0.027 0.000 2.159 628 R HA -0.193 4.147 4.340 0.000 0.000 0.237 628 R C 2.003 178.305 176.300 0.004 0.000 1.131 628 R CA 1.133 57.225 56.100 -0.013 0.000 0.982 628 R CB -0.265 30.025 30.300 -0.017 0.000 0.868 628 R HN 0.430 nan 8.270 nan 0.000 0.453 629 E N -0.288 119.919 120.200 0.013 0.000 2.204 629 E HA -0.134 4.216 4.350 0.000 0.000 0.194 629 E C 1.544 178.161 176.600 0.029 0.000 0.989 629 E CA 1.586 57.998 56.400 0.022 0.000 0.824 629 E CB 0.184 29.901 29.700 0.029 0.000 0.756 629 E HN 0.417 nan 8.360 nan 0.000 0.477 630 T N -2.027 112.551 114.554 0.039 0.000 3.086 630 T HA 0.188 4.538 4.350 0.000 0.000 0.250 630 T C 0.662 175.382 174.700 0.033 0.000 1.074 630 T CA -0.202 61.925 62.100 0.045 0.000 0.988 630 T CB 0.050 68.964 68.868 0.078 0.000 0.988 630 T HN -0.111 nan 8.240 nan 0.000 0.530 631 L N 2.463 123.699 121.223 0.021 0.000 2.344 631 L HA 0.536 4.876 4.340 0.000 0.000 0.272 631 L C -2.064 174.813 176.870 0.011 0.000 1.035 631 L CA -2.751 52.097 54.840 0.014 0.000 0.807 631 L CB 1.007 43.069 42.059 0.006 0.000 1.237 631 L HN -0.011 nan 8.230 nan 0.000 0.442 632 P HA 0.081 nan 4.420 nan 0.000 0.271 632 P C 0.688 177.992 177.300 0.006 0.000 1.216 632 P CA -0.278 62.827 63.100 0.009 0.000 0.776 632 P CB 1.191 32.896 31.700 0.009 0.000 0.881 633 L N 1.491 122.717 121.223 0.006 0.000 2.131 633 L HA -0.170 4.170 4.340 0.000 0.000 0.210 633 L C 2.541 179.413 176.870 0.004 0.000 1.092 633 L CA 1.420 56.263 54.840 0.005 0.000 0.759 633 L CB -0.765 41.297 42.059 0.005 0.000 0.903 633 L HN 0.413 nan 8.230 nan 0.000 0.435 634 S N -0.166 115.537 115.700 0.005 0.000 2.420 634 S HA -0.121 4.350 4.470 0.000 0.000 0.237 634 S C 0.927 175.530 174.600 0.005 0.000 1.023 634 S CA 1.320 59.523 58.200 0.005 0.000 0.991 634 S CB -0.760 62.444 63.200 0.006 0.000 0.792 634 S HN 0.325 nan 8.310 nan 0.000 0.488 635 L N 0.000 121.226 121.223 0.004 0.000 2.949 635 L HA 0.000 4.340 4.340 0.000 0.000 0.249 635 L CA 0.000 54.842 54.840 0.004 0.000 0.813 635 L CB 0.000 42.061 42.059 0.004 0.000 0.961 635 L HN 0.000 nan 8.230 nan 0.000 0.502