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 1q8f_1_D DATA FIRST_RESID 3 DATA SEQUENCE KRKIILDCDP GHDDAIAIMM AAKHPAIDLL GITIVAGNQT LDKTLINGLN DATA SEQUENCE VCQKLEINVP VYAGMPQPIM RQQIVADNIH GDTGLDGPVF EPLTRQAEST DATA SEQUENCE HAVKYIIDTL MASDGDITLV PVGPLSNIAV AMRMQPAILP KIREIVLMGG DATA SEQUENCE AYGTGNFTPS AEFNIFADPE AARVVFTSGV PLVMMGLDLT NQTVCTPDVI DATA SEQUENCE ARMERAGGPA GELFSDIMNF TLKTQFENYG LAGGPVHDAT CIGYLINPDG DATA SEQUENCE IKTQEMYVEV DVNSGPCYGR TVCDELGVLG KPANTKVGIT IDTDWFWGLV DATA SEQUENCE EECVRGYI 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.627 176.600 0.044 0.000 0.988 3 K CA 0.000 56.316 56.287 0.048 0.000 0.838 3 K CB 0.000 32.528 32.500 0.047 0.000 1.064 4 R N 2.479 123.010 120.500 0.052 0.000 2.196 4 R HA 0.218 4.553 4.340 -0.009 0.000 0.340 4 R C -0.441 175.891 176.300 0.054 0.000 1.043 4 R CA -0.435 55.694 56.100 0.049 0.000 0.883 4 R CB 0.617 30.949 30.300 0.053 0.000 1.078 4 R HN 0.441 nan 8.270 nan 0.000 0.462 5 K N 3.880 124.307 120.400 0.045 0.000 2.368 5 K HA 0.243 4.558 4.320 -0.009 0.000 0.282 5 K C 0.625 177.256 176.600 0.050 0.000 1.035 5 K CA 0.170 56.485 56.287 0.048 0.000 0.973 5 K CB 0.565 33.086 32.500 0.036 0.000 0.957 5 K HN 0.553 nan 8.250 nan 0.000 0.474 6 I N -0.551 120.057 120.570 0.063 0.000 2.969 6 I HA 0.532 4.697 4.170 -0.009 0.000 0.307 6 I C -0.992 175.174 176.117 0.082 0.000 1.149 6 I CA -1.240 60.099 61.300 0.066 0.000 1.008 6 I CB 1.781 39.826 38.000 0.075 0.000 1.232 6 I HN 0.407 nan 8.210 nan 0.000 0.435 7 I N 4.689 125.305 120.570 0.077 0.000 2.406 7 I HA 0.363 4.528 4.170 -0.009 0.000 0.290 7 I C -1.031 175.142 176.117 0.093 0.000 0.999 7 I CA -0.769 60.599 61.300 0.113 0.000 1.124 7 I CB 1.948 40.015 38.000 0.113 0.000 1.289 7 I HN 0.431 nan 8.210 nan 0.000 0.441 8 L N 6.646 127.930 121.223 0.102 0.000 2.265 8 L HA 0.442 4.777 4.340 -0.009 0.000 0.289 8 L C -0.765 176.150 176.870 0.075 0.000 1.033 8 L CA 0.115 55.004 54.840 0.082 0.000 0.814 8 L CB 1.052 43.160 42.059 0.082 0.000 1.203 8 L HN 0.490 nan 8.230 nan 0.000 0.423 9 D N 4.484 124.920 120.400 0.060 0.000 2.303 9 D HA 0.630 5.264 4.640 -0.009 0.000 0.236 9 D C -0.864 175.459 176.300 0.039 0.000 1.068 9 D CA -0.164 53.866 54.000 0.049 0.000 0.830 9 D CB 0.832 41.655 40.800 0.039 0.000 1.109 9 D HN 0.805 nan 8.370 nan 0.000 0.496 10 C N 2.340 121.658 119.300 0.030 0.000 3.318 10 C HA 0.756 5.210 4.460 -0.009 0.000 0.322 10 C C -1.508 173.488 174.990 0.010 0.000 1.398 10 C CA -0.882 58.152 59.018 0.026 0.000 1.339 10 C CB 1.748 29.506 27.740 0.030 0.000 1.668 10 C HN 0.657 nan 8.230 nan 0.000 0.462 11 D N -1.049 119.354 120.400 0.005 0.000 2.739 11 D HA 0.336 4.970 4.640 -0.009 0.000 0.335 11 D C -2.997 173.268 176.300 -0.058 0.000 1.216 11 D CA -1.248 52.745 54.000 -0.011 0.000 0.808 11 D CB 0.135 40.951 40.800 0.027 0.000 1.121 11 D HN 0.372 nan 8.370 nan 0.000 0.499 12 P HA 0.366 nan 4.420 nan 0.000 0.263 12 P C 0.669 177.879 177.300 -0.150 0.000 1.195 12 P CA 0.911 63.952 63.100 -0.099 0.000 0.762 12 P CB 0.684 32.332 31.700 -0.086 0.000 0.799 13 G N 2.636 111.304 108.800 -0.220 0.000 3.421 13 G HA2 -0.162 3.792 3.960 -0.009 0.000 0.686 13 G HA3 -0.162 3.792 3.960 -0.009 0.000 0.686 13 G C 0.260 175.119 174.900 -0.068 0.000 1.056 13 G CA -0.630 44.320 45.100 -0.251 0.000 0.891 13 G HN 0.527 nan 8.290 nan 0.000 0.514 14 H N 1.327 120.485 119.070 0.148 0.000 2.293 14 H HA -0.062 4.488 4.556 -0.009 0.000 0.300 14 H C 2.502 177.900 175.328 0.118 0.000 1.082 14 H CA 2.338 58.487 56.048 0.169 0.000 1.308 14 H CB 0.193 30.106 29.762 0.251 0.000 1.375 14 H HN 0.691 nan 8.280 nan 0.000 0.495 15 D N 0.480 121.061 120.400 0.301 0.000 2.224 15 D HA -0.124 4.511 4.640 -0.009 0.000 0.205 15 D C 1.066 177.463 176.300 0.162 0.000 0.965 15 D CA 1.076 55.206 54.000 0.218 0.000 0.852 15 D CB -0.526 40.431 40.800 0.261 0.000 0.947 15 D HN 0.392 nan 8.370 nan 0.000 0.494 16 D N 1.604 122.078 120.400 0.123 0.000 2.123 16 D HA -0.114 4.521 4.640 -0.009 0.000 0.196 16 D C 2.221 178.561 176.300 0.067 0.000 0.992 16 D CA 2.233 56.280 54.000 0.079 0.000 0.833 16 D CB -0.246 40.571 40.800 0.029 0.000 0.954 16 D HN 0.351 nan 8.370 nan 0.000 0.455 17 A N 0.688 123.537 122.820 0.048 0.000 1.933 17 A HA -0.164 4.150 4.320 -0.009 0.000 0.218 17 A C 2.021 179.648 177.584 0.071 0.000 1.175 17 A CA 0.982 53.042 52.037 0.038 0.000 0.628 17 A CB -0.499 18.511 19.000 0.018 0.000 0.814 17 A HN 0.129 nan 8.150 nan 0.000 0.444 18 I N 0.020 120.650 120.570 0.101 0.000 2.252 18 I HA -0.195 3.969 4.170 -0.009 0.000 0.245 18 I C 2.906 179.116 176.117 0.155 0.000 1.102 18 I CA 1.256 62.648 61.300 0.152 0.000 1.385 18 I CB -1.798 36.317 38.000 0.192 0.000 1.064 18 I HN 0.345 nan 8.210 nan 0.000 0.414 19 A N 1.258 124.164 122.820 0.143 0.000 1.908 19 A HA -0.180 4.134 4.320 -0.009 0.000 0.218 19 A C 2.412 180.067 177.584 0.119 0.000 1.181 19 A CA 1.524 53.642 52.037 0.136 0.000 0.627 19 A CB -0.814 18.262 19.000 0.127 0.000 0.818 19 A HN 0.375 nan 8.150 nan 0.000 0.445 20 I N -0.862 119.767 120.570 0.098 0.000 2.179 20 I HA -0.280 3.884 4.170 -0.009 0.000 0.242 20 I C 2.750 178.940 176.117 0.121 0.000 1.088 20 I CA 1.618 62.972 61.300 0.091 0.000 1.357 20 I CB -0.292 37.741 38.000 0.055 0.000 1.051 20 I HN 0.410 nan 8.210 nan 0.000 0.409 21 M N 0.552 120.218 119.600 0.110 0.000 2.108 21 M HA -0.249 4.226 4.480 -0.009 0.000 0.261 21 M C 2.324 178.781 176.300 0.262 0.000 1.066 21 M CA 2.116 57.492 55.300 0.128 0.000 1.107 21 M CB -0.374 32.242 32.600 0.028 0.000 1.356 21 M HN 0.211 nan 8.290 nan 0.000 0.406 22 M N -0.443 119.274 119.600 0.195 0.000 2.123 22 M HA -0.098 4.376 4.480 -0.009 0.000 0.263 22 M C 2.293 178.701 176.300 0.180 0.000 1.069 22 M CA 1.694 57.103 55.300 0.182 0.000 1.133 22 M CB -0.657 32.011 32.600 0.113 0.000 1.356 22 M HN 0.403 nan 8.290 nan 0.000 0.415 23 A N 0.338 123.251 122.820 0.155 0.000 1.972 23 A HA 0.007 4.322 4.320 -0.009 0.000 0.219 23 A C 2.254 179.923 177.584 0.140 0.000 1.169 23 A CA 1.798 53.918 52.037 0.138 0.000 0.635 23 A CB -0.773 18.298 19.000 0.119 0.000 0.810 23 A HN 0.502 nan 8.150 nan 0.000 0.446 24 A N -1.494 121.422 122.820 0.160 0.000 2.169 24 A HA 0.141 4.456 4.320 -0.009 0.000 0.212 24 A C 1.915 179.558 177.584 0.099 0.000 1.153 24 A CA 1.841 53.963 52.037 0.142 0.000 0.756 24 A CB -0.123 18.984 19.000 0.179 0.000 0.813 24 A HN 0.384 nan 8.150 nan 0.000 0.471 25 K N -0.962 119.499 120.400 0.102 0.000 2.367 25 K HA 0.078 4.392 4.320 -0.009 0.000 0.198 25 K C 0.618 177.211 176.600 -0.013 0.000 1.132 25 K CA 0.065 56.325 56.287 -0.044 0.000 0.941 25 K CB -0.197 32.229 32.500 -0.123 0.000 1.052 25 K HN 0.416 nan 8.250 nan 0.000 0.507 26 H N 2.914 121.989 119.070 0.007 0.000 2.803 26 H HA 0.071 4.621 4.556 -0.009 0.000 0.330 26 H C -1.802 173.531 175.328 0.009 0.000 1.057 26 H CA -1.227 54.825 56.048 0.006 0.000 1.458 26 H CB 1.490 31.268 29.762 0.027 0.000 1.470 26 H HN 0.069 nan 8.280 nan 0.000 0.560 27 P HA -0.077 nan 4.420 nan 0.000 0.228 27 P C 0.812 178.175 177.300 0.106 0.000 1.151 27 P CA 0.874 63.943 63.100 -0.051 0.000 0.770 27 P CB 0.133 31.750 31.700 -0.139 0.000 0.786 28 A N -0.587 122.442 122.820 0.348 0.000 2.208 28 A HA 0.105 4.419 4.320 -0.009 0.000 0.209 28 A C 1.111 178.791 177.584 0.161 0.000 1.161 28 A CA 0.521 52.711 52.037 0.255 0.000 0.782 28 A CB -0.380 18.785 19.000 0.274 0.000 0.816 28 A HN 0.064 nan 8.150 nan 0.000 0.477 29 I N 0.164 120.834 120.570 0.167 0.000 2.474 29 I HA 0.302 4.467 4.170 -0.009 0.000 0.294 29 I C -1.233 174.939 176.117 0.092 0.000 1.005 29 I CA -0.772 60.597 61.300 0.116 0.000 1.113 29 I CB 1.570 39.644 38.000 0.123 0.000 1.289 29 I HN 0.004 nan 8.210 nan 0.000 0.436 30 D N 6.117 126.562 120.400 0.076 0.000 2.472 30 D HA 0.232 4.867 4.640 -0.009 0.000 0.234 30 D C -0.817 175.528 176.300 0.075 0.000 1.088 30 D CA -0.494 53.545 54.000 0.067 0.000 0.882 30 D CB 0.713 41.546 40.800 0.055 0.000 1.037 30 D HN 0.247 nan 8.370 nan 0.000 0.520 31 L N 5.219 126.490 121.223 0.081 0.000 2.363 31 L HA 0.233 4.568 4.340 -0.009 0.000 0.286 31 L C 0.573 177.502 176.870 0.098 0.000 1.106 31 L CA 0.114 55.009 54.840 0.091 0.000 0.859 31 L CB 0.282 42.396 42.059 0.092 0.000 1.223 31 L HN 0.502 nan 8.230 nan 0.000 0.446 32 L N 4.469 125.763 121.223 0.118 0.000 2.131 32 L HA 0.305 4.639 4.340 -0.009 0.000 0.206 32 L C 1.135 178.124 176.870 0.198 0.000 1.087 32 L CA 0.676 55.607 54.840 0.151 0.000 0.767 32 L CB -0.537 41.619 42.059 0.161 0.000 0.917 32 L HN 0.799 nan 8.230 nan 0.000 0.441 33 G N -0.468 108.454 108.800 0.204 0.000 2.579 33 G HA2 0.537 4.491 3.960 -0.009 0.000 0.292 33 G HA3 0.537 4.491 3.960 -0.009 0.000 0.292 33 G C -1.684 173.312 174.900 0.162 0.000 1.484 33 G CA -0.554 44.664 45.100 0.196 0.000 0.813 33 G HN -0.104 nan 8.290 nan 0.000 0.515 34 I N 1.617 122.257 120.570 0.117 0.000 2.406 34 I HA 0.437 4.602 4.170 -0.009 0.000 0.290 34 I C 0.264 176.449 176.117 0.113 0.000 0.999 34 I CA -0.711 60.643 61.300 0.091 0.000 1.124 34 I CB 2.352 40.372 38.000 0.033 0.000 1.289 34 I HN 0.582 nan 8.210 nan 0.000 0.441 35 T N 4.662 119.282 114.554 0.111 0.000 2.859 35 T HA 0.666 5.010 4.350 -0.009 0.000 0.281 35 T C -0.358 174.366 174.700 0.039 0.000 1.005 35 T CA -0.754 61.404 62.100 0.097 0.000 1.025 35 T CB 1.826 70.761 68.868 0.112 0.000 0.977 35 T HN 0.164 nan 8.240 nan 0.000 0.458 36 I N 2.593 123.167 120.570 0.006 0.000 2.441 36 I HA 0.628 4.793 4.170 -0.009 0.000 0.295 36 I C -0.187 175.919 176.117 -0.019 0.000 0.994 36 I CA -1.156 60.135 61.300 -0.015 0.000 1.144 36 I CB 1.580 39.556 38.000 -0.039 0.000 1.314 36 I HN 0.564 nan 8.210 nan 0.000 0.445 37 V N 4.664 124.574 119.914 -0.007 0.000 3.001 37 V HA 0.797 4.912 4.120 -0.009 0.000 0.314 37 V C 0.068 176.164 176.094 0.005 0.000 1.099 37 V CA -0.616 61.683 62.300 -0.001 0.000 0.989 37 V CB 2.186 34.011 31.823 0.005 0.000 1.040 37 V HN 0.926 nan 8.190 nan 0.000 0.434 38 A N 3.041 125.866 122.820 0.010 0.000 2.445 38 A HA 0.751 5.065 4.320 -0.009 0.000 0.242 38 A C 0.928 178.536 177.584 0.039 0.000 1.075 38 A CA 0.823 52.873 52.037 0.022 0.000 0.777 38 A CB 0.273 19.286 19.000 0.021 0.000 1.013 38 A HN 2.005 nan 8.150 nan 0.000 0.493 39 G N 0.413 109.267 108.800 0.092 0.000 2.718 39 G HA2 -0.053 3.901 3.960 -0.009 0.000 0.123 39 G HA3 -0.053 3.901 3.960 -0.009 0.000 0.123 39 G C 0.756 175.862 174.900 0.344 0.000 1.042 39 G CA 0.381 45.607 45.100 0.209 0.000 1.397 39 G HN 0.586 nan 8.290 nan 0.000 0.611 40 N N 0.178 119.007 118.700 0.215 0.000 2.091 40 N HA -0.051 4.683 4.740 -0.009 0.000 0.193 40 N C 0.908 176.454 175.510 0.059 0.000 1.021 40 N CA 1.453 54.500 53.050 -0.006 0.000 0.862 40 N CB 0.049 38.355 38.487 -0.302 0.000 1.018 40 N HN 0.191 nan 8.380 nan 0.000 0.429 41 Q N -0.748 119.085 119.800 0.056 0.000 2.683 41 Q HA 0.219 4.553 4.340 -0.009 0.000 0.302 41 Q C -0.494 175.540 176.000 0.058 0.000 1.042 41 Q CA -0.471 55.371 55.803 0.064 0.000 0.773 41 Q CB 1.340 30.099 28.738 0.036 0.000 1.508 41 Q HN 0.184 nan 8.270 nan 0.000 0.459 42 T N -1.143 113.441 114.554 0.049 0.000 2.795 42 T HA 0.070 4.414 4.350 -0.009 0.000 0.314 42 T C 1.309 176.020 174.700 0.017 0.000 1.069 42 T CA -0.335 61.787 62.100 0.036 0.000 1.071 42 T CB 0.338 69.226 68.868 0.033 0.000 0.988 42 T HN 0.482 nan 8.240 nan 0.000 0.543 43 L N 1.312 122.542 121.223 0.013 0.000 2.083 43 L HA -0.053 4.281 4.340 -0.009 0.000 0.209 43 L C 2.359 179.221 176.870 -0.013 0.000 1.083 43 L CA 2.185 57.024 54.840 -0.001 0.000 0.752 43 L CB -1.167 40.895 42.059 0.004 0.000 0.899 43 L HN 0.913 nan 8.230 nan 0.000 0.433 44 D N -0.571 119.825 120.400 -0.007 0.000 2.158 44 D HA -0.290 4.345 4.640 -0.009 0.000 0.197 44 D C 1.780 178.063 176.300 -0.027 0.000 0.995 44 D CA 1.852 55.842 54.000 -0.016 0.000 0.846 44 D CB -0.307 40.489 40.800 -0.007 0.000 0.941 44 D HN 0.434 nan 8.370 nan 0.000 0.456 45 K N -0.047 120.340 120.400 -0.022 0.000 2.044 45 K HA -0.037 4.278 4.320 -0.009 0.000 0.204 45 K C 2.543 179.112 176.600 -0.052 0.000 1.049 45 K CA 1.603 57.870 56.287 -0.032 0.000 0.945 45 K CB -0.288 32.203 32.500 -0.015 0.000 0.724 45 K HN 0.338 nan 8.250 nan 0.000 0.440 46 T N 0.537 115.065 114.554 -0.044 0.000 2.881 46 T HA -0.123 4.222 4.350 -0.009 0.000 0.270 46 T C 1.870 176.526 174.700 -0.074 0.000 1.068 46 T CA 0.848 62.913 62.100 -0.059 0.000 1.131 46 T CB -0.212 68.632 68.868 -0.040 0.000 0.871 46 T HN 0.040 nan 8.240 nan 0.000 0.479 47 L N 0.923 122.105 121.223 -0.068 0.000 2.005 47 L HA 0.244 4.578 4.340 -0.009 0.000 0.207 47 L C 2.398 179.203 176.870 -0.109 0.000 1.072 47 L CA 1.343 56.134 54.840 -0.082 0.000 0.744 47 L CB -0.730 41.287 42.059 -0.071 0.000 0.895 47 L HN 0.269 nan 8.230 nan 0.000 0.433 48 I N 0.193 120.700 120.570 -0.105 0.000 2.208 48 I HA -0.341 3.824 4.170 -0.009 0.000 0.245 48 I C 2.056 178.052 176.117 -0.202 0.000 1.097 48 I CA 1.273 62.492 61.300 -0.135 0.000 1.363 48 I CB -0.508 37.431 38.000 -0.103 0.000 1.051 48 I HN 0.426 nan 8.210 nan 0.000 0.413 49 N N 1.063 119.655 118.700 -0.180 0.000 2.084 49 N HA -0.121 4.613 4.740 -0.009 0.000 0.190 49 N C 1.909 177.271 175.510 -0.247 0.000 1.030 49 N CA 1.641 54.555 53.050 -0.225 0.000 0.849 49 N CB -0.932 37.461 38.487 -0.156 0.000 1.012 49 N HN 0.406 nan 8.380 nan 0.000 0.423 50 G N 1.475 110.173 108.800 -0.170 0.000 2.446 50 G HA2 -0.176 3.779 3.960 -0.009 0.000 0.217 50 G HA3 -0.176 3.779 3.960 -0.009 0.000 0.217 50 G C 1.686 176.483 174.900 -0.172 0.000 1.168 50 G CA 0.480 45.495 45.100 -0.141 0.000 0.771 50 G HN 0.229 nan 8.290 nan 0.000 0.551 51 L N 0.085 121.195 121.223 -0.189 0.000 2.046 51 L HA -0.083 4.252 4.340 -0.009 0.000 0.208 51 L C 2.703 179.415 176.870 -0.263 0.000 1.077 51 L CA 1.164 55.889 54.840 -0.191 0.000 0.747 51 L CB -0.522 41.435 42.059 -0.169 0.000 0.896 51 L HN 0.282 nan 8.230 nan 0.000 0.432 52 N N -0.685 117.759 118.700 -0.428 0.000 2.069 52 N HA -0.182 4.553 4.740 -0.009 0.000 0.191 52 N C 1.840 176.949 175.510 -0.667 0.000 1.031 52 N CA 1.176 53.763 53.050 -0.772 0.000 0.852 52 N CB -0.025 37.538 38.487 -1.540 0.000 1.018 52 N HN 0.031 nan 8.380 nan 0.000 0.423 53 V N 0.666 120.296 119.914 -0.473 0.000 2.295 53 V HA -0.293 3.822 4.120 -0.009 0.000 0.246 53 V C 2.359 178.410 176.094 -0.073 0.000 1.049 53 V CA 1.343 63.554 62.300 -0.148 0.000 1.024 53 V CB -0.488 31.287 31.823 -0.079 0.000 0.648 53 V HN 0.527 nan 8.190 nan 0.000 0.447 54 C N -0.743 118.500 119.300 -0.095 0.000 2.429 54 C HA -0.189 4.266 4.460 -0.009 0.000 0.277 54 C C 2.825 177.799 174.990 -0.027 0.000 1.262 54 C CA 1.462 60.454 59.018 -0.043 0.000 1.733 54 C CB -0.943 26.764 27.740 -0.056 0.000 2.010 54 C HN 0.667 nan 8.230 nan 0.000 0.483 55 Q N 1.077 120.840 119.800 -0.061 0.000 2.050 55 Q HA -0.243 4.091 4.340 -0.009 0.000 0.202 55 Q C 2.204 178.219 176.000 0.026 0.000 0.980 55 Q CA 1.755 57.542 55.803 -0.027 0.000 0.840 55 Q CB -0.109 28.596 28.738 -0.054 0.000 0.898 55 Q HN 0.483 nan 8.270 nan 0.000 0.424 56 K N 0.526 120.962 120.400 0.061 0.000 2.032 56 K HA -0.100 4.215 4.320 -0.009 0.000 0.209 56 K C 1.614 178.257 176.600 0.072 0.000 1.048 56 K CA 1.457 57.820 56.287 0.127 0.000 0.927 56 K CB -0.240 32.431 32.500 0.284 0.000 0.712 56 K HN 0.315 nan 8.250 nan 0.000 0.441 57 L N 0.711 121.960 121.223 0.043 0.000 2.591 57 L HA 0.142 4.477 4.340 -0.009 0.000 0.228 57 L C -0.286 176.677 176.870 0.154 0.000 1.133 57 L CA 0.139 55.000 54.840 0.035 0.000 0.880 57 L CB -0.371 41.612 42.059 -0.126 0.000 1.033 57 L HN 0.284 nan 8.230 nan 0.000 0.450 58 E N 0.631 120.891 120.200 0.098 0.000 2.297 58 E HA -0.224 4.121 4.350 -0.009 0.000 0.228 58 E C -0.145 176.515 176.600 0.100 0.000 1.213 58 E CA 0.233 56.685 56.400 0.087 0.000 0.712 58 E CB -1.470 28.282 29.700 0.086 0.000 1.202 58 E HN 0.465 nan 8.360 nan 0.000 0.376 59 I N 1.485 122.111 120.570 0.094 0.000 2.337 59 I HA 0.073 4.238 4.170 -0.009 0.000 0.291 59 I C 0.694 176.834 176.117 0.039 0.000 1.046 59 I CA -0.288 61.067 61.300 0.092 0.000 1.324 59 I CB 0.630 38.692 38.000 0.104 0.000 1.409 59 I HN 0.066 nan 8.210 nan 0.000 0.494 60 N N 7.045 125.764 118.700 0.033 0.000 3.301 60 N HA 0.254 4.989 4.740 -0.009 0.000 0.289 60 N C -0.992 174.523 175.510 0.008 0.000 1.343 60 N CA 0.038 53.094 53.050 0.010 0.000 1.136 60 N CB 1.147 39.640 38.487 0.010 0.000 1.402 60 N HN 0.206 nan 8.380 nan 0.000 0.516 61 V N 2.434 122.347 119.914 -0.002 0.000 2.638 61 V HA 0.411 4.526 4.120 -0.009 0.000 0.306 61 V C -2.069 173.990 176.094 -0.058 0.000 1.052 61 V CA -1.628 60.671 62.300 -0.001 0.000 0.885 61 V CB 2.816 34.656 31.823 0.028 0.000 0.999 61 V HN 0.274 nan 8.190 nan 0.000 0.424 62 P HA 0.236 nan 4.420 nan 0.000 0.271 62 P C -0.936 176.154 177.300 -0.350 0.000 1.216 62 P CA 0.025 62.963 63.100 -0.271 0.000 0.776 62 P CB 1.237 32.761 31.700 -0.293 0.000 0.881 63 V N 4.361 123.987 119.914 -0.480 0.000 2.448 63 V HA 0.310 4.425 4.120 -0.009 0.000 0.295 63 V C -0.572 175.186 176.094 -0.560 0.000 1.025 63 V CA -0.457 61.628 62.300 -0.359 0.000 0.859 63 V CB 0.844 32.541 31.823 -0.210 0.000 0.988 63 V HN 0.411 nan 8.190 nan 0.000 0.431 64 Y N 2.429 122.602 120.300 -0.212 0.000 2.364 64 Y HA 0.720 5.264 4.550 -0.009 0.000 0.340 64 Y C 0.503 176.296 175.900 -0.179 0.000 0.975 64 Y CA -0.713 57.262 58.100 -0.208 0.000 1.089 64 Y CB 1.832 40.138 38.460 -0.257 0.000 1.192 64 Y HN 0.700 nan 8.280 nan 0.000 0.454 65 A N 2.108 124.885 122.820 -0.073 0.000 2.363 65 A HA 0.696 5.010 4.320 -0.009 0.000 0.270 65 A C 0.541 177.926 177.584 -0.331 0.000 1.121 65 A CA 0.417 52.373 52.037 -0.135 0.000 0.800 65 A CB 0.075 19.013 19.000 -0.104 0.000 1.052 65 A HN 0.935 nan 8.150 nan 0.000 0.493 66 G N 1.111 109.747 108.800 -0.274 0.000 3.247 66 G HA2 0.494 4.449 3.960 -0.009 0.000 0.163 66 G HA3 0.494 4.449 3.960 -0.009 0.000 0.163 66 G C 0.007 174.875 174.900 -0.054 0.000 1.206 66 G CA -0.737 44.151 45.100 -0.353 0.000 0.918 66 G HN 0.535 nan 8.290 nan 0.000 0.625 67 M N 2.497 122.153 119.600 0.094 0.000 2.246 67 M HA 0.178 4.653 4.480 -0.009 0.000 0.350 67 M C -1.588 174.748 176.300 0.060 0.000 1.406 67 M CA -2.135 53.238 55.300 0.122 0.000 1.089 67 M CB 1.017 33.667 32.600 0.083 0.000 1.782 67 M HN 0.236 nan 8.290 nan 0.000 0.457 68 P HA 0.058 nan 4.420 nan 0.000 0.251 68 P C -0.305 177.010 177.300 0.024 0.000 1.223 68 P CA 0.651 63.773 63.100 0.037 0.000 0.796 68 P CB 0.792 32.518 31.700 0.043 0.000 1.068 69 Q N 0.081 119.893 119.800 0.020 0.000 2.456 69 Q HA 0.425 4.760 4.340 -0.009 0.000 0.284 69 Q C -2.746 173.246 176.000 -0.013 0.000 1.061 69 Q CA -2.322 53.482 55.803 0.002 0.000 0.799 69 Q CB 2.664 31.404 28.738 0.003 0.000 1.445 69 Q HN -0.040 nan 8.270 nan 0.000 0.411 70 P HA 0.074 nan 4.420 nan 0.000 0.273 70 P C 0.551 177.829 177.300 -0.036 0.000 1.250 70 P CA -0.039 63.028 63.100 -0.056 0.000 0.793 70 P CB 0.609 32.249 31.700 -0.100 0.000 1.011 71 I N -2.424 118.124 120.570 -0.037 0.000 2.676 71 I HA -0.059 4.106 4.170 -0.009 0.000 0.259 71 I C 1.779 177.886 176.117 -0.018 0.000 1.194 71 I CA 1.586 62.873 61.300 -0.022 0.000 1.473 71 I CB -0.238 37.751 38.000 -0.018 0.000 1.096 71 I HN 0.188 nan 8.210 nan 0.000 0.443 72 M N 0.716 120.303 119.600 -0.021 0.000 1.905 72 M HA 0.207 4.682 4.480 -0.009 0.000 0.222 72 M C 0.749 177.045 176.300 -0.007 0.000 1.280 72 M CA -0.142 55.153 55.300 -0.008 0.000 0.985 72 M CB 0.635 33.239 32.600 0.006 0.000 1.689 72 M HN 0.188 nan 8.290 nan 0.000 0.600 73 R N 1.421 121.914 120.500 -0.012 0.000 2.738 73 R HA 0.240 4.575 4.340 -0.009 0.000 0.275 73 R C -0.471 175.812 176.300 -0.027 0.000 1.121 73 R CA -0.404 55.693 56.100 -0.005 0.000 1.207 73 R CB 0.151 30.454 30.300 0.005 0.000 1.141 73 R HN 0.143 nan 8.270 nan 0.000 0.571 74 Q N 1.577 121.364 119.800 -0.022 0.000 2.313 74 Q HA -0.022 4.312 4.340 -0.009 0.000 0.266 74 Q C -0.507 175.475 176.000 -0.030 0.000 0.989 74 Q CA 0.264 56.058 55.803 -0.015 0.000 0.890 74 Q CB 1.129 29.868 28.738 0.002 0.000 1.200 74 Q HN 0.602 nan 8.270 nan 0.000 0.396 75 Q N 2.827 122.617 119.800 -0.017 0.000 2.330 75 Q HA 0.233 4.568 4.340 -0.009 0.000 0.279 75 Q C -0.330 175.677 176.000 0.012 0.000 1.024 75 Q CA 0.048 55.838 55.803 -0.020 0.000 0.900 75 Q CB 0.400 29.141 28.738 0.005 0.000 1.221 75 Q HN 0.647 nan 8.270 nan 0.000 0.396 76 I N 0.791 121.360 120.570 -0.003 0.000 2.910 76 I HA 0.779 4.944 4.170 -0.009 0.000 0.310 76 I C -0.563 175.665 176.117 0.184 0.000 1.043 76 I CA -1.247 60.110 61.300 0.095 0.000 1.053 76 I CB 1.819 39.845 38.000 0.043 0.000 1.242 76 I HN 0.451 nan 8.210 nan 0.000 0.452 77 V N 0.495 120.575 119.914 0.277 0.000 3.141 77 V HA 0.904 5.019 4.120 -0.009 0.000 0.312 77 V C 0.018 176.285 176.094 0.288 0.000 1.157 77 V CA -0.441 62.036 62.300 0.295 0.000 1.041 77 V CB 1.551 33.487 31.823 0.188 0.000 1.071 77 V HN 1.049 nan 8.190 nan 0.000 0.441 78 A N 0.763 123.632 122.820 0.081 0.000 3.154 78 A HA 0.395 4.709 4.320 -0.009 0.000 0.310 78 A C 0.905 178.577 177.584 0.146 0.000 1.093 78 A CA 0.244 52.291 52.037 0.017 0.000 1.006 78 A CB -0.844 17.858 19.000 -0.498 0.000 1.084 78 A HN 1.000 nan 8.150 nan 0.000 0.549 79 D N 0.981 121.478 120.400 0.163 0.000 2.264 79 D HA -0.224 4.411 4.640 -0.009 0.000 0.208 79 D C 1.142 177.522 176.300 0.134 0.000 0.966 79 D CA 1.195 55.289 54.000 0.157 0.000 0.864 79 D CB -0.302 40.577 40.800 0.131 0.000 0.933 79 D HN 0.531 nan 8.370 nan 0.000 0.499 80 N N 1.480 120.232 118.700 0.087 0.000 2.223 80 N HA -0.172 4.562 4.740 -0.009 0.000 0.185 80 N C 1.680 177.165 175.510 -0.041 0.000 1.016 80 N CA 0.796 53.850 53.050 0.007 0.000 0.863 80 N CB -0.328 38.126 38.487 -0.055 0.000 0.983 80 N HN 0.239 nan 8.380 nan 0.000 0.429 81 I N 0.254 120.795 120.570 -0.048 0.000 2.731 81 I HA -0.023 4.142 4.170 -0.009 0.000 0.260 81 I C 1.038 177.039 176.117 -0.195 0.000 1.138 81 I CA 0.883 62.054 61.300 -0.214 0.000 1.461 81 I CB -1.091 36.718 38.000 -0.318 0.000 1.128 81 I HN 0.151 nan 8.210 nan 0.000 0.438 82 H N 0.290 119.499 119.070 0.231 0.000 2.652 82 H HA 0.470 5.020 4.556 -0.010 0.000 0.274 82 H C 0.948 176.434 175.328 0.264 0.000 1.021 82 H CA 0.487 56.738 56.048 0.338 0.000 1.187 82 H CB 0.455 30.371 29.762 0.257 0.000 1.505 82 H HN 0.358 nan 8.280 nan 0.000 0.530 83 G N 0.811 109.815 108.800 0.341 0.000 2.795 83 G HA2 -0.332 3.623 3.960 -0.009 0.000 0.664 83 G HA3 -0.332 3.623 3.960 -0.009 0.000 0.664 83 G C 0.222 175.189 174.900 0.112 0.000 1.381 83 G CA 0.034 45.252 45.100 0.197 0.000 0.853 83 G HN 0.378 nan 8.290 nan 0.000 0.545 84 D N -1.039 119.407 120.400 0.076 0.000 2.178 84 D HA -0.084 4.551 4.640 -0.009 0.000 0.201 84 D C 2.681 179.001 176.300 0.033 0.000 0.980 84 D CA 2.927 56.962 54.000 0.058 0.000 0.842 84 D CB 0.036 40.865 40.800 0.049 0.000 0.948 84 D HN 0.872 nan 8.370 nan 0.000 0.472 85 T N -4.170 110.384 114.554 -0.000 0.000 3.067 85 T HA 0.220 4.565 4.350 -0.009 0.000 0.261 85 T C 1.856 176.547 174.700 -0.016 0.000 1.110 85 T CA 0.928 63.018 62.100 -0.015 0.000 1.113 85 T CB 0.144 68.989 68.868 -0.039 0.000 0.917 85 T HN 0.236 nan 8.240 nan 0.000 0.499 86 G N 0.821 109.630 108.800 0.016 0.000 2.225 86 G HA2 -0.189 3.766 3.960 -0.009 0.000 0.254 86 G HA3 -0.189 3.766 3.960 -0.009 0.000 0.254 86 G C 0.143 175.016 174.900 -0.044 0.000 0.988 86 G CA 0.287 45.408 45.100 0.035 0.000 0.625 86 G HN 0.848 nan 8.290 nan 0.000 0.527 87 L N 1.560 122.691 121.223 -0.153 0.000 2.928 87 L HA 0.485 4.820 4.340 -0.009 0.000 0.318 87 L C -0.446 176.240 176.870 -0.307 0.000 1.305 87 L CA -0.881 53.705 54.840 -0.422 0.000 0.756 87 L CB 0.449 42.346 42.059 -0.271 0.000 1.155 87 L HN 0.055 nan 8.230 nan 0.000 0.561 88 D N 0.614 120.796 120.400 -0.363 0.000 2.443 88 D HA 0.564 5.199 4.640 -0.009 0.000 0.239 88 D C 1.123 177.203 176.300 -0.366 0.000 1.136 88 D CA 1.617 55.294 54.000 -0.538 0.000 0.879 88 D CB 1.234 41.330 40.800 -1.173 0.000 1.195 88 D HN 0.539 nan 8.370 nan 0.000 0.443 89 G N 2.076 110.781 108.800 -0.158 0.000 2.906 89 G HA2 -0.136 3.818 3.960 -0.009 0.000 0.196 89 G HA3 -0.136 3.818 3.960 -0.009 0.000 0.196 89 G C -2.255 172.600 174.900 -0.076 0.000 2.215 89 G CA -0.422 44.672 45.100 -0.010 0.000 1.518 89 G HN 0.575 nan 8.290 nan 0.000 0.495 90 P HA 0.591 nan 4.420 nan 0.000 0.274 90 P C -0.382 176.628 177.300 -0.483 0.000 1.246 90 P CA -0.111 62.776 63.100 -0.355 0.000 0.795 90 P CB 1.663 33.053 31.700 -0.517 0.000 1.006 91 V N 0.372 119.943 119.914 -0.571 0.000 2.581 91 V HA 0.528 4.642 4.120 -0.009 0.000 0.303 91 V C -0.262 175.445 176.094 -0.646 0.000 1.041 91 V CA -0.461 61.582 62.300 -0.428 0.000 0.907 91 V CB 0.854 32.553 31.823 -0.206 0.000 0.994 91 V HN 0.340 nan 8.190 nan 0.000 0.442 92 F N 0.420 120.352 119.950 -0.030 0.000 2.563 92 F HA 0.552 5.074 4.527 -0.009 0.000 0.316 92 F C 0.547 176.333 175.800 -0.024 0.000 1.076 92 F CA -0.904 57.078 58.000 -0.030 0.000 0.921 92 F CB 1.506 40.483 39.000 -0.039 0.000 1.209 92 F HN 0.419 nan 8.300 nan 0.000 0.462 93 E N 1.603 121.913 120.200 0.183 0.000 2.392 93 E HA 0.187 4.531 4.350 -0.009 0.000 0.256 93 E C -2.278 174.371 176.600 0.082 0.000 1.145 93 E CA -1.445 55.012 56.400 0.096 0.000 0.929 93 E CB 0.098 29.839 29.700 0.069 0.000 0.998 93 E HN 0.228 nan 8.360 nan 0.000 0.442 94 P HA -0.039 nan 4.420 nan 0.000 0.262 94 P C -0.198 177.106 177.300 0.005 0.000 1.182 94 P CA 0.355 63.468 63.100 0.022 0.000 0.761 94 P CB 0.287 31.995 31.700 0.013 0.000 0.795 95 L N 3.254 124.468 121.223 -0.016 0.000 2.513 95 L HA 0.000 4.335 4.340 -0.009 0.000 0.272 95 L C 1.501 178.349 176.870 -0.036 0.000 1.187 95 L CA 0.610 55.423 54.840 -0.043 0.000 0.895 95 L CB 0.460 42.478 42.059 -0.068 0.000 1.147 95 L HN 0.582 nan 8.230 nan 0.000 0.483 96 T N -0.173 114.358 114.554 -0.037 0.000 2.990 96 T HA 0.093 4.437 4.350 -0.009 0.000 0.249 96 T C 0.873 175.544 174.700 -0.049 0.000 1.039 96 T CA -0.476 61.603 62.100 -0.035 0.000 1.036 96 T CB 0.157 69.011 68.868 -0.023 0.000 0.994 96 T HN 0.298 nan 8.240 nan 0.000 0.489 97 R N 3.267 123.729 120.500 -0.063 0.000 2.543 97 R HA 0.353 4.688 4.340 -0.009 0.000 0.277 97 R C 0.136 176.383 176.300 -0.089 0.000 1.074 97 R CA -0.073 55.980 56.100 -0.078 0.000 1.076 97 R CB 0.318 30.563 30.300 -0.091 0.000 0.993 97 R HN 0.689 nan 8.270 nan 0.000 0.459 98 Q N 2.297 122.039 119.800 -0.098 0.000 2.484 98 Q HA 0.685 5.019 4.340 -0.009 0.000 0.285 98 Q C -1.098 174.817 176.000 -0.142 0.000 1.097 98 Q CA -1.318 54.422 55.803 -0.105 0.000 0.802 98 Q CB 1.633 30.322 28.738 -0.082 0.000 1.444 98 Q HN 0.592 nan 8.270 nan 0.000 0.429 99 A N 1.563 124.297 122.820 -0.143 0.000 2.483 99 A HA 0.169 4.484 4.320 -0.009 0.000 0.238 99 A C 0.205 177.661 177.584 -0.213 0.000 1.070 99 A CA -0.298 51.624 52.037 -0.193 0.000 0.770 99 A CB 0.086 19.000 19.000 -0.144 0.000 1.008 99 A HN 0.651 nan 8.150 nan 0.000 0.497 100 E N 0.968 120.956 120.200 -0.353 0.000 2.425 100 E HA 0.022 4.367 4.350 -0.009 0.000 0.258 100 E C 1.535 178.067 176.600 -0.115 0.000 1.151 100 E CA 0.790 57.008 56.400 -0.303 0.000 0.958 100 E CB 0.347 29.677 29.700 -0.617 0.000 0.968 100 E HN 0.770 nan 8.360 nan 0.000 0.451 101 S N 0.047 115.729 115.700 -0.031 0.000 2.436 101 S HA -0.050 4.414 4.470 -0.009 0.000 0.228 101 S C 0.896 175.551 174.600 0.092 0.000 1.014 101 S CA 0.380 58.595 58.200 0.026 0.000 0.950 101 S CB -0.104 63.112 63.200 0.027 0.000 0.784 101 S HN 0.358 nan 8.310 nan 0.000 0.504 102 T N 2.684 117.335 114.554 0.162 0.000 2.870 102 T HA 0.172 4.516 4.350 -0.009 0.000 0.300 102 T C -0.137 174.730 174.700 0.278 0.000 0.989 102 T CA -0.041 62.200 62.100 0.235 0.000 1.139 102 T CB 0.206 69.251 68.868 0.294 0.000 0.920 102 T HN 0.526 nan 8.240 nan 0.000 0.537 103 H N 1.919 121.073 119.070 0.139 0.000 2.790 103 H HA 0.379 4.929 4.556 -0.010 0.000 0.358 103 H C 1.316 176.727 175.328 0.138 0.000 1.103 103 H CA 0.318 56.437 56.048 0.118 0.000 1.426 103 H CB 0.552 30.355 29.762 0.068 0.000 1.424 103 H HN 0.696 nan 8.280 nan 0.000 0.599 104 A N 4.016 126.701 122.820 -0.225 0.000 1.978 104 A HA -0.158 4.156 4.320 -0.009 0.000 0.220 104 A C 2.333 179.986 177.584 0.115 0.000 1.170 104 A CA 1.712 53.745 52.037 -0.008 0.000 0.636 104 A CB -0.728 18.235 19.000 -0.062 0.000 0.810 104 A HN 0.566 nan 8.150 nan 0.000 0.448 105 V N 0.041 120.124 119.914 0.281 0.000 2.307 105 V HA -0.259 3.856 4.120 -0.009 0.000 0.245 105 V C 2.533 178.693 176.094 0.111 0.000 1.045 105 V CA 2.378 64.802 62.300 0.206 0.000 1.024 105 V CB -0.606 31.358 31.823 0.236 0.000 0.651 105 V HN 0.710 nan 8.190 nan 0.000 0.449 106 K N -0.717 119.773 120.400 0.150 0.000 2.057 106 K HA -0.262 4.053 4.320 -0.009 0.000 0.207 106 K C 2.266 178.874 176.600 0.014 0.000 1.049 106 K CA 2.056 58.384 56.287 0.069 0.000 0.931 106 K CB -0.413 32.145 32.500 0.096 0.000 0.714 106 K HN 0.529 nan 8.250 nan 0.000 0.440 107 Y N 1.403 121.630 120.300 -0.122 0.000 2.128 107 Y HA -0.226 4.318 4.550 -0.010 0.000 0.284 107 Y C 1.727 177.487 175.900 -0.233 0.000 1.154 107 Y CA 1.795 59.713 58.100 -0.302 0.000 1.149 107 Y CB -0.273 37.708 38.460 -0.799 0.000 0.976 107 Y HN 0.030 nan 8.280 nan 0.000 0.505 108 I N -0.054 120.320 120.570 -0.328 0.000 2.127 108 I HA -0.360 3.805 4.170 -0.009 0.000 0.241 108 I C 2.398 178.348 176.117 -0.278 0.000 1.075 108 I CA 1.862 62.955 61.300 -0.344 0.000 1.334 108 I CB -0.468 37.463 38.000 -0.115 0.000 1.040 108 I HN 0.257 nan 8.210 nan 0.000 0.405 109 I N 0.572 121.044 120.570 -0.163 0.000 2.127 109 I HA -0.334 3.831 4.170 -0.009 0.000 0.241 109 I C 2.120 178.150 176.117 -0.145 0.000 1.075 109 I CA 1.573 62.801 61.300 -0.120 0.000 1.334 109 I CB -0.540 37.420 38.000 -0.065 0.000 1.040 109 I HN 0.236 nan 8.210 nan 0.000 0.405 110 D N 0.284 120.590 120.400 -0.157 0.000 2.144 110 D HA -0.134 4.501 4.640 -0.009 0.000 0.199 110 D C 2.247 178.442 176.300 -0.176 0.000 0.984 110 D CA 1.516 55.437 54.000 -0.131 0.000 0.834 110 D CB -0.403 40.345 40.800 -0.087 0.000 0.955 110 D HN 0.283 nan 8.370 nan 0.000 0.465 111 T N 0.938 115.298 114.554 -0.323 0.000 2.737 111 T HA -0.052 4.293 4.350 -0.009 0.000 0.265 111 T C 2.225 176.798 174.700 -0.211 0.000 1.038 111 T CA 0.531 62.432 62.100 -0.330 0.000 1.144 111 T CB -0.252 68.220 68.868 -0.660 0.000 0.866 111 T HN 0.108 nan 8.240 nan 0.000 0.434 112 L N 0.243 121.342 121.223 -0.207 0.000 2.046 112 L HA -0.074 4.261 4.340 -0.009 0.000 0.208 112 L C 2.701 179.517 176.870 -0.092 0.000 1.077 112 L CA 0.889 55.651 54.840 -0.130 0.000 0.747 112 L CB -0.460 41.529 42.059 -0.117 0.000 0.896 112 L HN 0.240 nan 8.230 nan 0.000 0.432 113 M N -0.664 118.883 119.600 -0.090 0.000 2.229 113 M HA -0.105 4.370 4.480 -0.009 0.000 0.264 113 M C 2.342 178.611 176.300 -0.050 0.000 1.063 113 M CA 1.632 56.895 55.300 -0.061 0.000 1.114 113 M CB -1.265 31.302 32.600 -0.055 0.000 1.387 113 M HN 0.257 nan 8.290 nan 0.000 0.420 114 A N -0.074 122.712 122.820 -0.058 0.000 2.169 114 A HA 0.074 4.389 4.320 -0.009 0.000 0.212 114 A C 1.441 179.004 177.584 -0.035 0.000 1.153 114 A CA 0.631 52.643 52.037 -0.041 0.000 0.756 114 A CB -0.463 18.514 19.000 -0.039 0.000 0.813 114 A HN 0.510 nan 8.150 nan 0.000 0.471 115 S N -0.525 115.149 115.700 -0.044 0.000 2.655 115 S HA 0.244 4.709 4.470 -0.009 0.000 0.265 115 S C 0.001 174.586 174.600 -0.025 0.000 1.240 115 S CA -0.250 57.929 58.200 -0.035 0.000 0.986 115 S CB 0.694 63.867 63.200 -0.045 0.000 0.985 115 S HN 0.264 nan 8.310 nan 0.000 0.562 116 D N 0.042 120.431 120.400 -0.018 0.000 2.325 116 D HA 0.235 4.869 4.640 -0.009 0.000 0.225 116 D C 1.216 177.508 176.300 -0.014 0.000 1.096 116 D CA 0.841 54.833 54.000 -0.013 0.000 0.844 116 D CB -0.053 40.742 40.800 -0.008 0.000 0.925 116 D HN 0.984 nan 8.370 nan 0.000 0.513 117 G N 2.684 111.473 108.800 -0.019 0.000 2.141 117 G HA2 -0.244 3.710 3.960 -0.009 0.000 0.242 117 G HA3 -0.244 3.710 3.960 -0.009 0.000 0.242 117 G C 0.500 175.393 174.900 -0.012 0.000 0.982 117 G CA 0.357 45.446 45.100 -0.018 0.000 0.662 117 G HN 0.379 nan 8.290 nan 0.000 0.527 118 D N -0.238 120.157 120.400 -0.010 0.000 2.363 118 D HA 0.223 4.858 4.640 -0.009 0.000 0.214 118 D C 0.945 177.246 176.300 0.002 0.000 1.093 118 D CA -0.311 53.688 54.000 -0.001 0.000 0.837 118 D CB 0.112 40.914 40.800 0.003 0.000 0.948 118 D HN 0.478 nan 8.370 nan 0.000 0.507 119 I N 0.791 121.357 120.570 -0.007 0.000 2.396 119 I HA 0.183 4.348 4.170 -0.009 0.000 0.292 119 I C 0.110 176.226 176.117 -0.002 0.000 0.999 119 I CA -0.319 60.979 61.300 -0.004 0.000 1.310 119 I CB 1.736 39.723 38.000 -0.022 0.000 1.404 119 I HN -0.270 nan 8.210 nan 0.000 0.496 120 T N 6.854 121.416 114.554 0.013 0.000 2.795 120 T HA 0.509 4.854 4.350 -0.009 0.000 0.282 120 T C -0.094 174.615 174.700 0.015 0.000 0.980 120 T CA -0.529 61.581 62.100 0.017 0.000 1.012 120 T CB 0.826 69.717 68.868 0.040 0.000 0.936 120 T HN 0.261 nan 8.240 nan 0.000 0.457 121 L N 3.080 124.303 121.223 -0.000 0.000 2.326 121 L HA 0.534 4.868 4.340 -0.009 0.000 0.278 121 L C -0.302 176.573 176.870 0.010 0.000 1.092 121 L CA -0.846 53.994 54.840 0.001 0.000 0.810 121 L CB 1.132 43.179 42.059 -0.021 0.000 1.153 121 L HN 0.338 nan 8.230 nan 0.000 0.439 122 V N 3.905 123.836 119.914 0.027 0.000 2.266 122 V HA 0.258 4.373 4.120 -0.009 0.000 0.266 122 V C -2.359 173.753 176.094 0.031 0.000 1.036 122 V CA -1.427 60.893 62.300 0.034 0.000 0.828 122 V CB 0.971 32.830 31.823 0.060 0.000 1.081 122 V HN 0.596 nan 8.190 nan 0.000 0.449 123 P HA 0.266 nan 4.420 nan 0.000 0.287 123 P C 0.359 177.675 177.300 0.025 0.000 1.294 123 P CA -0.086 63.023 63.100 0.015 0.000 0.776 123 P CB 1.501 33.197 31.700 -0.006 0.000 0.889 124 V N 0.782 120.720 119.914 0.040 0.000 3.166 124 V HA 0.631 4.746 4.120 -0.009 0.000 0.332 124 V C 0.362 176.494 176.094 0.062 0.000 1.434 124 V CA 0.138 62.472 62.300 0.056 0.000 1.121 124 V CB 0.345 32.212 31.823 0.074 0.000 1.062 124 V HN 0.505 nan 8.190 nan 0.000 0.489 125 G N 0.239 109.067 108.800 0.046 0.000 3.211 125 G HA2 0.729 4.684 3.960 -0.009 0.000 0.262 125 G HA3 0.729 4.684 3.960 -0.009 0.000 0.262 125 G C -3.256 171.650 174.900 0.009 0.000 1.352 125 G CA -2.001 43.130 45.100 0.052 0.000 1.004 125 G HN 0.196 nan 8.290 nan 0.000 0.559 126 P HA 0.152 nan 4.420 nan 0.000 0.269 126 P C 0.393 177.662 177.300 -0.052 0.000 1.217 126 P CA -0.024 63.015 63.100 -0.101 0.000 0.783 126 P CB 0.667 32.271 31.700 -0.161 0.000 0.898 127 L N 0.871 122.062 121.223 -0.053 0.000 2.653 127 L HA 0.013 4.347 4.340 -0.009 0.000 0.232 127 L C 1.738 178.595 176.870 -0.023 0.000 1.169 127 L CA 0.359 55.184 54.840 -0.025 0.000 0.951 127 L CB -0.613 41.442 42.059 -0.006 0.000 1.181 127 L HN 0.357 nan 8.230 nan 0.000 0.460 128 S N 0.376 116.058 115.700 -0.030 0.000 2.365 128 S HA -0.198 4.267 4.470 -0.009 0.000 0.225 128 S C 1.712 176.317 174.600 0.007 0.000 1.039 128 S CA 1.647 59.837 58.200 -0.017 0.000 1.033 128 S CB -0.245 62.944 63.200 -0.018 0.000 0.887 128 S HN 0.549 nan 8.310 nan 0.000 0.447 129 N N 1.418 120.128 118.700 0.017 0.000 2.120 129 N HA -0.028 4.707 4.740 -0.009 0.000 0.188 129 N C 1.609 177.131 175.510 0.020 0.000 1.024 129 N CA 1.002 54.073 53.050 0.036 0.000 0.852 129 N CB -0.485 38.023 38.487 0.034 0.000 1.003 129 N HN 0.291 nan 8.380 nan 0.000 0.424 130 I N 1.091 121.662 120.570 0.003 0.000 2.202 130 I HA -0.118 4.046 4.170 -0.009 0.000 0.242 130 I C 2.302 178.412 176.117 -0.012 0.000 1.091 130 I CA 0.670 61.964 61.300 -0.011 0.000 1.368 130 I CB -1.648 36.337 38.000 -0.024 0.000 1.058 130 I HN 0.001 nan 8.210 nan 0.000 0.410 131 A N 0.702 123.516 122.820 -0.009 0.000 1.898 131 A HA -0.105 4.210 4.320 -0.009 0.000 0.216 131 A C 2.554 180.135 177.584 -0.005 0.000 1.181 131 A CA 1.628 53.660 52.037 -0.007 0.000 0.620 131 A CB -0.914 18.082 19.000 -0.006 0.000 0.819 131 A HN 0.241 nan 8.150 nan 0.000 0.442 132 V N -0.112 119.803 119.914 0.002 0.000 2.358 132 V HA -0.225 3.889 4.120 -0.009 0.000 0.246 132 V C 3.047 179.141 176.094 0.001 0.000 1.047 132 V CA 1.835 64.137 62.300 0.004 0.000 1.035 132 V CB -1.233 30.600 31.823 0.015 0.000 0.658 132 V HN 0.605 nan 8.190 nan 0.000 0.452 133 A N -0.472 122.350 122.820 0.003 0.000 1.902 133 A HA -0.247 4.068 4.320 -0.009 0.000 0.217 133 A C 2.249 179.822 177.584 -0.018 0.000 1.181 133 A CA 2.256 54.289 52.037 -0.008 0.000 0.623 133 A CB -0.488 18.504 19.000 -0.014 0.000 0.818 133 A HN 0.498 nan 8.150 nan 0.000 0.443 134 M N -1.379 118.210 119.600 -0.018 0.000 2.175 134 M HA -0.103 4.371 4.480 -0.009 0.000 0.264 134 M C 2.179 178.470 176.300 -0.015 0.000 1.063 134 M CA 1.121 56.409 55.300 -0.020 0.000 1.119 134 M CB -0.199 32.389 32.600 -0.020 0.000 1.377 134 M HN 0.221 nan 8.290 nan 0.000 0.415 135 R N -0.439 120.055 120.500 -0.012 0.000 2.173 135 R HA 0.107 4.442 4.340 -0.009 0.000 0.208 135 R C 1.893 178.186 176.300 -0.012 0.000 1.035 135 R CA 0.759 56.853 56.100 -0.010 0.000 1.004 135 R CB -0.571 29.725 30.300 -0.007 0.000 0.917 135 R HN 0.456 nan 8.270 nan 0.000 0.462 136 M N 0.196 119.787 119.600 -0.014 0.000 2.156 136 M HA -0.114 4.361 4.480 -0.009 0.000 0.264 136 M C 0.199 176.489 176.300 -0.017 0.000 1.067 136 M CA 1.512 56.802 55.300 -0.016 0.000 1.131 136 M CB 0.392 32.982 32.600 -0.017 0.000 1.368 136 M HN -0.176 nan 8.290 nan 0.000 0.416 137 Q N -0.022 119.767 119.800 -0.020 0.000 3.090 137 Q HA 0.304 4.639 4.340 -0.009 0.000 0.241 137 Q C -2.347 173.639 176.000 -0.023 0.000 0.958 137 Q CA -2.091 53.699 55.803 -0.022 0.000 0.715 137 Q CB 0.950 29.672 28.738 -0.028 0.000 1.298 137 Q HN 0.060 nan 8.270 nan 0.000 0.468 138 P HA -0.139 nan 4.420 nan 0.000 0.220 138 P C 0.587 177.875 177.300 -0.020 0.000 1.144 138 P CA 1.444 64.533 63.100 -0.017 0.000 0.800 138 P CB 0.290 31.983 31.700 -0.013 0.000 0.772 139 A N 0.015 122.823 122.820 -0.021 0.000 2.178 139 A HA -0.146 4.169 4.320 -0.009 0.000 0.218 139 A C 1.956 179.523 177.584 -0.029 0.000 1.157 139 A CA 0.993 53.017 52.037 -0.023 0.000 0.689 139 A CB -1.516 17.471 19.000 -0.022 0.000 0.787 139 A HN 0.395 nan 8.150 nan 0.000 0.465 140 I N -3.353 117.196 120.570 -0.034 0.000 2.676 140 I HA -0.131 4.034 4.170 -0.009 0.000 0.259 140 I C 1.849 177.944 176.117 -0.038 0.000 1.194 140 I CA 0.803 62.078 61.300 -0.042 0.000 1.473 140 I CB -0.383 37.586 38.000 -0.051 0.000 1.096 140 I HN 0.197 nan 8.210 nan 0.000 0.443 141 L N 1.565 122.769 121.223 -0.031 0.000 1.990 141 L HA -0.101 4.234 4.340 -0.009 0.000 0.213 141 L C 0.099 176.953 176.870 -0.027 0.000 1.072 141 L CA 1.727 56.549 54.840 -0.029 0.000 0.755 141 L CB -2.385 39.660 42.059 -0.023 0.000 0.889 141 L HN 0.285 nan 8.230 nan 0.000 0.432 142 P HA -0.136 nan 4.420 nan 0.000 0.223 142 P C 1.062 178.348 177.300 -0.023 0.000 1.151 142 P CA 1.144 64.232 63.100 -0.020 0.000 0.787 142 P CB -0.093 31.597 31.700 -0.017 0.000 0.788 143 K N -0.283 120.099 120.400 -0.029 0.000 2.365 143 K HA 0.047 4.362 4.320 -0.009 0.000 0.199 143 K C 1.026 177.606 176.600 -0.033 0.000 1.045 143 K CA 0.309 56.577 56.287 -0.032 0.000 0.962 143 K CB -0.358 32.117 32.500 -0.042 0.000 0.759 143 K HN 0.322 nan 8.250 nan 0.000 0.469 144 I N 2.001 122.550 120.570 -0.034 0.000 2.379 144 I HA 0.076 4.241 4.170 -0.009 0.000 0.290 144 I C 1.842 177.944 176.117 -0.024 0.000 1.063 144 I CA -0.143 61.136 61.300 -0.034 0.000 1.351 144 I CB 0.926 38.901 38.000 -0.041 0.000 1.410 144 I HN 0.009 nan 8.210 nan 0.000 0.505 145 R N 4.956 125.447 120.500 -0.016 0.000 2.073 145 R HA -0.023 4.312 4.340 -0.009 0.000 0.234 145 R C 0.415 176.712 176.300 -0.004 0.000 1.134 145 R CA 1.482 57.578 56.100 -0.006 0.000 0.952 145 R CB 0.329 30.631 30.300 0.003 0.000 0.850 145 R HN 0.774 nan 8.270 nan 0.000 0.433 146 E N -1.187 119.009 120.200 -0.006 0.000 2.396 146 E HA 0.267 4.611 4.350 -0.009 0.000 0.280 146 E C -1.708 174.877 176.600 -0.025 0.000 1.065 146 E CA -0.625 55.770 56.400 -0.009 0.000 0.831 146 E CB 1.273 30.986 29.700 0.023 0.000 1.272 146 E HN 0.120 nan 8.360 nan 0.000 0.443 147 I N 2.883 123.420 120.570 -0.056 0.000 2.362 147 I HA 0.337 4.501 4.170 -0.009 0.000 0.289 147 I C -0.756 175.309 176.117 -0.086 0.000 0.994 147 I CA -0.966 60.289 61.300 -0.075 0.000 1.158 147 I CB 1.754 39.679 38.000 -0.124 0.000 1.315 147 I HN 0.207 nan 8.210 nan 0.000 0.451 148 V N 7.452 127.334 119.914 -0.052 0.000 2.293 148 V HA 0.327 4.441 4.120 -0.009 0.000 0.275 148 V C -0.160 175.900 176.094 -0.057 0.000 1.021 148 V CA -0.585 61.671 62.300 -0.074 0.000 0.815 148 V CB 0.978 32.799 31.823 -0.003 0.000 1.025 148 V HN 0.492 nan 8.190 nan 0.000 0.448 149 L N 2.439 123.612 121.223 -0.082 0.000 2.331 149 L HA 0.784 5.119 4.340 -0.009 0.000 0.275 149 L C -0.357 176.506 176.870 -0.013 0.000 1.022 149 L CA -0.560 54.255 54.840 -0.041 0.000 0.812 149 L CB 1.483 43.506 42.059 -0.059 0.000 1.257 149 L HN 0.461 nan 8.230 nan 0.000 0.435 150 M N 2.888 122.500 119.600 0.019 0.000 2.084 150 M HA 0.739 5.214 4.480 -0.009 0.000 0.351 150 M C -0.224 176.097 176.300 0.034 0.000 1.240 150 M CA 0.143 55.464 55.300 0.034 0.000 1.083 150 M CB -0.047 32.591 32.600 0.063 0.000 1.593 150 M HN 1.051 nan 8.290 nan 0.000 0.463 151 G N 2.312 111.133 108.800 0.035 0.000 2.355 151 G HA2 0.527 4.481 3.960 -0.009 0.000 0.296 151 G HA3 0.527 4.481 3.960 -0.009 0.000 0.296 151 G C -0.669 174.252 174.900 0.035 0.000 1.507 151 G CA 0.294 45.414 45.100 0.034 0.000 0.823 151 G HN 1.215 nan 8.290 nan 0.000 0.569 152 G N -1.053 107.740 108.800 -0.011 0.000 2.760 152 G HA2 0.548 4.502 3.960 -0.009 0.000 0.246 152 G HA3 0.548 4.502 3.960 -0.009 0.000 0.246 152 G C -0.019 174.846 174.900 -0.058 0.000 1.359 152 G CA 0.781 45.854 45.100 -0.046 0.000 0.861 152 G HN 2.798 nan 8.290 nan 0.000 0.541 153 A N -1.515 121.263 122.820 -0.070 0.000 2.547 153 A HA 0.760 5.074 4.320 -0.009 0.000 0.298 153 A C -0.093 177.456 177.584 -0.058 0.000 1.062 153 A CA 0.497 52.468 52.037 -0.109 0.000 0.748 153 A CB 0.460 19.373 19.000 -0.146 0.000 1.288 153 A HN 2.285 nan 8.150 nan 0.000 0.396 154 Y N 1.122 121.395 120.300 -0.045 0.000 2.420 154 Y HA 0.438 4.981 4.550 -0.011 0.000 0.292 154 Y C 1.238 177.116 175.900 -0.037 0.000 1.119 154 Y CA 0.831 58.905 58.100 -0.044 0.000 1.229 154 Y CB -0.434 38.007 38.460 -0.031 0.000 1.026 154 Y HN 0.671 nan 8.280 nan 0.000 0.554 155 G N 0.482 109.135 108.800 -0.245 0.000 3.380 155 G HA2 0.249 4.204 3.960 -0.009 0.000 0.188 155 G HA3 0.249 4.204 3.960 -0.009 0.000 0.188 155 G C -0.527 174.305 174.900 -0.113 0.000 1.892 155 G CA -0.145 44.871 45.100 -0.141 0.000 0.912 155 G HN 0.177 nan 8.290 nan 0.000 0.609 156 T N 0.658 115.135 114.554 -0.128 0.000 2.856 156 T HA 0.525 4.869 4.350 -0.009 0.000 0.292 156 T C 0.830 175.451 174.700 -0.131 0.000 0.980 156 T CA 0.186 62.223 62.100 -0.105 0.000 1.091 156 T CB 1.214 70.029 68.868 -0.088 0.000 0.936 156 T HN 0.579 nan 8.240 nan 0.000 0.503 157 G N 1.913 110.641 108.800 -0.120 0.000 2.570 157 G HA2 0.244 4.199 3.960 -0.009 0.000 0.276 157 G HA3 0.244 4.199 3.960 -0.009 0.000 0.276 157 G C 0.743 175.530 174.900 -0.188 0.000 1.346 157 G CA -0.444 44.574 45.100 -0.136 0.000 1.034 157 G HN 0.734 nan 8.290 nan 0.000 0.512 158 N N -1.941 116.633 118.700 -0.210 0.000 2.820 158 N HA 0.059 4.794 4.740 -0.009 0.000 0.236 158 N C 1.622 177.065 175.510 -0.113 0.000 1.023 158 N CA 0.199 53.001 53.050 -0.413 0.000 1.062 158 N CB -0.414 37.592 38.487 -0.803 0.000 1.582 158 N HN 0.350 nan 8.380 nan 0.000 0.485 159 F N 2.106 122.001 119.950 -0.092 0.000 2.161 159 F HA -0.002 4.517 4.527 -0.013 0.000 0.300 159 F C 0.876 176.569 175.800 -0.179 0.000 1.089 159 F CA 1.547 59.550 58.000 0.006 0.000 1.282 159 F CB -0.024 39.050 39.000 0.122 0.000 1.010 159 F HN 0.339 nan 8.300 nan 0.000 0.485 160 T N -4.565 109.897 114.554 -0.152 0.000 2.864 160 T HA 0.378 4.722 4.350 -0.009 0.000 0.289 160 T C -2.084 172.534 174.700 -0.137 0.000 1.082 160 T CA -1.796 60.177 62.100 -0.211 0.000 1.009 160 T CB 1.452 70.110 68.868 -0.349 0.000 1.234 160 T HN -0.360 nan 8.240 nan 0.000 0.526 161 P HA 0.051 nan 4.420 nan 0.000 0.220 161 P C 1.317 178.572 177.300 -0.075 0.000 1.148 161 P CA 0.803 63.859 63.100 -0.074 0.000 0.803 161 P CB 0.058 31.728 31.700 -0.049 0.000 0.782 162 S N -1.736 113.917 115.700 -0.078 0.000 2.492 162 S HA 0.339 4.804 4.470 -0.009 0.000 0.218 162 S C 0.905 175.461 174.600 -0.074 0.000 1.016 162 S CA 0.150 58.316 58.200 -0.057 0.000 0.916 162 S CB 0.070 63.260 63.200 -0.018 0.000 0.791 162 S HN 0.105 nan 8.310 nan 0.000 0.513 163 A N 1.259 124.009 122.820 -0.115 0.000 2.414 163 A HA 0.637 4.952 4.320 -0.009 0.000 0.306 163 A C -0.526 177.005 177.584 -0.088 0.000 1.054 163 A CA -0.592 51.387 52.037 -0.098 0.000 0.724 163 A CB 1.226 20.184 19.000 -0.071 0.000 1.267 163 A HN 0.096 nan 8.150 nan 0.000 0.418 164 E N 1.691 121.859 120.200 -0.054 0.000 2.313 164 E HA 0.194 4.539 4.350 -0.009 0.000 0.272 164 E C 0.219 176.854 176.600 0.058 0.000 1.038 164 E CA -0.493 55.895 56.400 -0.021 0.000 0.863 164 E CB 0.714 30.379 29.700 -0.058 0.000 1.060 164 E HN 0.580 nan 8.360 nan 0.000 0.402 165 F N 5.232 125.172 119.950 -0.017 0.000 2.065 165 F HA -0.286 4.238 4.527 -0.006 0.000 0.298 165 F C 1.554 177.333 175.800 -0.035 0.000 1.112 165 F CA 2.042 60.035 58.000 -0.012 0.000 1.212 165 F CB -0.173 38.840 39.000 0.022 0.000 0.975 165 F HN 0.495 nan 8.300 nan 0.000 0.476 166 N N 0.789 119.432 118.700 -0.095 0.000 2.104 166 N HA -0.194 4.541 4.740 -0.009 0.000 0.190 166 N C 1.942 177.305 175.510 -0.245 0.000 1.024 166 N CA 1.843 54.774 53.050 -0.199 0.000 0.853 166 N CB -0.441 38.036 38.487 -0.016 0.000 1.008 166 N HN 0.296 nan 8.380 nan 0.000 0.424 167 I N -0.088 120.391 120.570 -0.152 0.000 2.233 167 I HA -0.159 4.006 4.170 -0.009 0.000 0.243 167 I C 2.072 178.056 176.117 -0.222 0.000 1.093 167 I CA 0.623 61.832 61.300 -0.152 0.000 1.380 167 I CB -1.301 36.629 38.000 -0.117 0.000 1.067 167 I HN -0.021 nan 8.210 nan 0.000 0.413 168 F N 2.379 122.106 119.950 -0.373 0.000 2.161 168 F HA -0.174 4.342 4.527 -0.018 0.000 0.300 168 F C 2.483 177.978 175.800 -0.509 0.000 1.089 168 F CA 1.399 59.148 58.000 -0.418 0.000 1.282 168 F CB -0.306 38.521 39.000 -0.289 0.000 1.010 168 F HN 0.048 nan 8.300 nan 0.000 0.485 169 A N -1.500 120.923 122.820 -0.661 0.000 2.121 169 A HA -0.095 4.219 4.320 -0.009 0.000 0.218 169 A C 0.571 177.876 177.584 -0.466 0.000 1.154 169 A CA 1.647 53.258 52.037 -0.709 0.000 0.679 169 A CB -0.374 18.040 19.000 -0.977 0.000 0.795 169 A HN 0.379 nan 8.150 nan 0.000 0.458 170 D N -2.612 117.548 120.400 -0.400 0.000 2.934 170 D HA 0.233 4.868 4.640 -0.009 0.000 0.249 170 D C -2.532 173.611 176.300 -0.262 0.000 1.293 170 D CA -1.087 52.745 54.000 -0.280 0.000 0.812 170 D CB 0.834 41.523 40.800 -0.184 0.000 1.439 170 D HN -0.042 nan 8.370 nan 0.000 0.555 171 P HA -0.058 nan 4.420 nan 0.000 0.217 171 P C 0.983 178.182 177.300 -0.167 0.000 1.150 171 P CA 0.960 63.854 63.100 -0.344 0.000 0.832 171 P CB 0.705 31.997 31.700 -0.680 0.000 0.787 172 E N -0.141 119.992 120.200 -0.111 0.000 2.072 172 E HA -0.112 4.232 4.350 -0.009 0.000 0.191 172 E C 2.145 178.728 176.600 -0.028 0.000 0.985 172 E CA 1.457 57.835 56.400 -0.036 0.000 0.801 172 E CB -1.211 28.485 29.700 -0.007 0.000 0.750 172 E HN 0.122 nan 8.360 nan 0.000 0.452 173 A N 1.025 123.818 122.820 -0.045 0.000 1.902 173 A HA -0.099 4.215 4.320 -0.009 0.000 0.217 173 A C 2.366 179.955 177.584 0.008 0.000 1.181 173 A CA 1.864 53.887 52.037 -0.023 0.000 0.623 173 A CB -0.851 18.126 19.000 -0.039 0.000 0.818 173 A HN 0.286 nan 8.150 nan 0.000 0.443 174 A N -0.083 122.739 122.820 0.004 0.000 1.902 174 A HA -0.140 4.175 4.320 -0.009 0.000 0.217 174 A C 2.153 179.834 177.584 0.162 0.000 1.181 174 A CA 2.115 54.217 52.037 0.108 0.000 0.623 174 A CB -0.453 18.566 19.000 0.031 0.000 0.818 174 A HN 0.490 nan 8.150 nan 0.000 0.443 175 R N 0.160 120.690 120.500 0.049 0.000 2.083 175 R HA -0.116 4.219 4.340 -0.009 0.000 0.237 175 R C 1.767 178.118 176.300 0.086 0.000 1.137 175 R CA 2.265 58.399 56.100 0.056 0.000 0.951 175 R CB -1.315 28.995 30.300 0.017 0.000 0.851 175 R HN 0.240 nan 8.270 nan 0.000 0.434 176 V N -0.219 119.728 119.914 0.055 0.000 2.287 176 V HA -0.258 3.857 4.120 -0.009 0.000 0.248 176 V C 2.366 178.484 176.094 0.040 0.000 1.053 176 V CA 2.008 64.332 62.300 0.039 0.000 1.027 176 V CB -0.473 31.360 31.823 0.016 0.000 0.646 176 V HN 0.241 nan 8.190 nan 0.000 0.447 177 V N -1.209 118.732 119.914 0.044 0.000 2.358 177 V HA -0.209 3.905 4.120 -0.009 0.000 0.246 177 V C 2.093 178.141 176.094 -0.077 0.000 1.047 177 V CA 2.017 64.296 62.300 -0.035 0.000 1.035 177 V CB -0.697 31.081 31.823 -0.076 0.000 0.658 177 V HN 0.475 nan 8.190 nan 0.000 0.452 178 F N 0.994 120.920 119.950 -0.041 0.000 2.604 178 F HA -0.066 4.459 4.527 -0.003 0.000 0.298 178 F C 2.165 177.949 175.800 -0.027 0.000 1.131 178 F CA 1.363 59.334 58.000 -0.047 0.000 1.457 178 F CB -0.356 38.600 39.000 -0.074 0.000 1.095 178 F HN 0.296 nan 8.300 nan 0.000 0.574 179 T N -4.334 110.295 114.554 0.124 0.000 3.134 179 T HA 0.058 4.402 4.350 -0.009 0.000 0.260 179 T C 1.726 176.453 174.700 0.044 0.000 1.027 179 T CA 0.427 62.580 62.100 0.089 0.000 0.913 179 T CB -0.341 68.577 68.868 0.083 0.000 1.046 179 T HN 0.171 nan 8.240 nan 0.000 0.553 180 S N 0.997 116.703 115.700 0.009 0.000 2.461 180 S HA 0.302 4.767 4.470 -0.009 0.000 0.228 180 S C 2.232 176.826 174.600 -0.009 0.000 1.005 180 S CA 0.646 58.840 58.200 -0.011 0.000 0.942 180 S CB -0.913 62.263 63.200 -0.041 0.000 0.776 180 S HN 1.239 nan 8.310 nan 0.000 0.514 181 G N 0.428 109.225 108.800 -0.005 0.000 2.184 181 G HA2 -0.257 3.697 3.960 -0.009 0.000 0.264 181 G HA3 -0.257 3.697 3.960 -0.009 0.000 0.264 181 G C 0.136 175.024 174.900 -0.019 0.000 0.975 181 G CA 0.214 45.314 45.100 -0.001 0.000 0.642 181 G HN 0.703 nan 8.290 nan 0.000 0.536 182 V N 1.979 121.868 119.914 -0.041 0.000 2.686 182 V HA 0.369 4.484 4.120 -0.009 0.000 0.295 182 V C -1.295 174.765 176.094 -0.057 0.000 1.055 182 V CA -1.099 61.172 62.300 -0.048 0.000 1.050 182 V CB 1.139 32.924 31.823 -0.063 0.000 0.984 182 V HN 0.136 nan 8.190 nan 0.000 0.482 183 P HA 0.165 nan 4.420 nan 0.000 0.263 183 P C -0.869 176.389 177.300 -0.071 0.000 1.195 183 P CA 0.405 63.483 63.100 -0.038 0.000 0.762 183 P CB 0.220 31.912 31.700 -0.014 0.000 0.799 184 L N 3.461 124.629 121.223 -0.092 0.000 2.385 184 L HA 0.537 4.872 4.340 -0.009 0.000 0.273 184 L C -0.521 176.268 176.870 -0.135 0.000 0.990 184 L CA -1.080 53.665 54.840 -0.158 0.000 0.821 184 L CB 2.314 44.216 42.059 -0.261 0.000 1.279 184 L HN 0.031 nan 8.230 nan 0.000 0.412 185 V N 3.911 123.723 119.914 -0.171 0.000 2.487 185 V HA 0.422 4.536 4.120 -0.009 0.000 0.298 185 V C -0.188 175.790 176.094 -0.193 0.000 1.028 185 V CA -0.379 61.785 62.300 -0.226 0.000 0.860 185 V CB 1.956 33.524 31.823 -0.425 0.000 0.991 185 V HN 0.768 nan 8.190 nan 0.000 0.427 186 M N 6.349 125.878 119.600 -0.118 0.000 2.044 186 M HA 0.499 4.973 4.480 -0.009 0.000 0.333 186 M C -0.898 175.382 176.300 -0.032 0.000 1.004 186 M CA -0.510 54.776 55.300 -0.023 0.000 0.954 186 M CB 0.980 33.651 32.600 0.118 0.000 1.468 186 M HN 0.482 nan 8.290 nan 0.000 0.414 187 M N 4.534 124.107 119.600 -0.044 0.000 2.497 187 M HA 0.300 4.774 4.480 -0.009 0.000 0.336 187 M C 0.401 176.710 176.300 0.015 0.000 1.378 187 M CA -0.019 55.268 55.300 -0.022 0.000 1.375 187 M CB -0.507 32.078 32.600 -0.026 0.000 1.337 187 M HN 0.777 nan 8.290 nan 0.000 0.461 188 G N 1.894 110.710 108.800 0.025 0.000 2.531 188 G HA2 0.557 4.511 3.960 -0.009 0.000 0.313 188 G HA3 0.557 4.511 3.960 -0.009 0.000 0.313 188 G C 0.903 175.791 174.900 -0.019 0.000 1.238 188 G CA -0.753 44.352 45.100 0.007 0.000 0.994 188 G HN 0.705 nan 8.290 nan 0.000 0.493 189 L N -0.102 121.083 121.223 -0.063 0.000 2.131 189 L HA -0.096 4.239 4.340 -0.009 0.000 0.210 189 L C 2.370 179.190 176.870 -0.084 0.000 1.092 189 L CA 1.197 56.005 54.840 -0.053 0.000 0.759 189 L CB -0.352 41.643 42.059 -0.106 0.000 0.903 189 L HN 0.557 nan 8.230 nan 0.000 0.435 190 D N 0.383 120.664 120.400 -0.198 0.000 2.123 190 D HA -0.249 4.386 4.640 -0.009 0.000 0.196 190 D C 2.192 178.438 176.300 -0.090 0.000 0.992 190 D CA 1.440 55.282 54.000 -0.263 0.000 0.833 190 D CB -0.055 40.335 40.800 -0.683 0.000 0.954 190 D HN 0.370 nan 8.370 nan 0.000 0.455 191 L N 1.055 122.261 121.223 -0.028 0.000 2.049 191 L HA -0.126 4.209 4.340 -0.009 0.000 0.203 191 L C 2.712 179.573 176.870 -0.016 0.000 1.074 191 L CA 1.713 56.554 54.840 0.002 0.000 0.749 191 L CB -0.449 41.622 42.059 0.020 0.000 0.907 191 L HN 0.061 nan 8.230 nan 0.000 0.439 192 T N -3.690 110.874 114.554 0.017 0.000 2.951 192 T HA -0.071 4.274 4.350 -0.009 0.000 0.268 192 T C 1.631 176.330 174.700 -0.002 0.000 1.073 192 T CA 0.880 62.998 62.100 0.031 0.000 1.134 192 T CB -0.540 68.468 68.868 0.233 0.000 0.884 192 T HN 0.256 nan 8.240 nan 0.000 0.479 193 N N 1.877 120.603 118.700 0.044 0.000 2.443 193 N HA -0.031 4.704 4.740 -0.009 0.000 0.184 193 N C 1.829 177.344 175.510 0.008 0.000 1.037 193 N CA 0.700 53.764 53.050 0.023 0.000 0.896 193 N CB -0.319 38.186 38.487 0.030 0.000 0.959 193 N HN 0.654 nan 8.380 nan 0.000 0.442 194 Q N -0.718 119.081 119.800 -0.002 0.000 2.369 194 Q HA -0.019 4.316 4.340 -0.009 0.000 0.206 194 Q C 0.938 176.967 176.000 0.048 0.000 0.963 194 Q CA 1.109 56.925 55.803 0.023 0.000 0.894 194 Q CB -0.009 28.736 28.738 0.012 0.000 0.965 194 Q HN 0.412 nan 8.270 nan 0.000 0.475 195 T N -1.825 112.723 114.554 -0.011 0.000 3.312 195 T HA 0.227 4.571 4.350 -0.009 0.000 0.251 195 T C 0.540 175.415 174.700 0.291 0.000 1.012 195 T CA -0.522 61.616 62.100 0.062 0.000 0.925 195 T CB -0.813 67.910 68.868 -0.242 0.000 1.049 195 T HN 0.080 nan 8.240 nan 0.000 0.583 196 V N -0.507 119.532 119.914 0.209 0.000 2.625 196 V HA 0.098 4.213 4.120 -0.009 0.000 0.305 196 V C 0.954 177.217 176.094 0.282 0.000 1.055 196 V CA -1.319 61.095 62.300 0.190 0.000 1.209 196 V CB -0.851 31.046 31.823 0.123 0.000 0.877 196 V HN 0.621 nan 8.190 nan 0.000 0.489 197 C N 7.914 127.342 119.300 0.214 0.000 2.138 197 C HA 0.542 4.996 4.460 -0.009 0.000 0.398 197 C C 1.288 176.269 174.990 -0.016 0.000 1.029 197 C CA 0.173 59.251 59.018 0.100 0.000 1.426 197 C CB -1.841 25.997 27.740 0.163 0.000 1.652 197 C HN 1.219 nan 8.230 nan 0.000 0.486 198 T N 3.642 118.159 114.554 -0.062 0.000 2.766 198 T HA 0.237 4.582 4.350 -0.009 0.000 0.295 198 T C -1.518 173.128 174.700 -0.090 0.000 1.024 198 T CA -0.993 61.069 62.100 -0.063 0.000 1.018 198 T CB 0.445 69.282 68.868 -0.052 0.000 1.002 198 T HN 0.320 nan 8.240 nan 0.000 0.532 199 P HA -0.136 nan 4.420 nan 0.000 0.217 199 P C 1.406 178.658 177.300 -0.080 0.000 1.148 199 P CA 1.179 64.238 63.100 -0.068 0.000 0.828 199 P CB -0.061 31.599 31.700 -0.068 0.000 0.783 200 D N -0.885 119.456 120.400 -0.098 0.000 2.178 200 D HA -0.091 4.544 4.640 -0.009 0.000 0.202 200 D C 1.715 177.913 176.300 -0.170 0.000 0.974 200 D CA 1.015 54.948 54.000 -0.111 0.000 0.841 200 D CB -0.948 39.794 40.800 -0.097 0.000 0.953 200 D HN 0.067 nan 8.370 nan 0.000 0.478 201 V N 1.404 121.167 119.914 -0.252 0.000 2.379 201 V HA -0.178 3.936 4.120 -0.009 0.000 0.245 201 V C 2.769 178.710 176.094 -0.254 0.000 1.044 201 V CA 0.950 62.996 62.300 -0.423 0.000 1.036 201 V CB -0.425 30.918 31.823 -0.799 0.000 0.664 201 V HN 0.158 nan 8.190 nan 0.000 0.453 202 I N 0.825 121.349 120.570 -0.078 0.000 2.226 202 I HA -0.247 3.918 4.170 -0.009 0.000 0.245 202 I C 2.706 178.814 176.117 -0.016 0.000 1.100 202 I CA 1.581 62.929 61.300 0.081 0.000 1.374 202 I CB -0.657 37.397 38.000 0.089 0.000 1.057 202 I HN 0.290 nan 8.210 nan 0.000 0.413 203 A N 0.873 123.658 122.820 -0.057 0.000 1.933 203 A HA -0.253 4.062 4.320 -0.009 0.000 0.218 203 A C 2.455 179.986 177.584 -0.089 0.000 1.175 203 A CA 1.812 53.813 52.037 -0.061 0.000 0.628 203 A CB -0.697 18.267 19.000 -0.060 0.000 0.814 203 A HN 0.398 nan 8.150 nan 0.000 0.444 204 R N -1.107 119.312 120.500 -0.134 0.000 2.091 204 R HA -0.145 4.190 4.340 -0.009 0.000 0.238 204 R C 1.803 177.999 176.300 -0.174 0.000 1.136 204 R CA 1.973 57.983 56.100 -0.151 0.000 0.959 204 R CB -0.257 29.929 30.300 -0.190 0.000 0.856 204 R HN 0.413 nan 8.270 nan 0.000 0.437 205 M N 0.395 119.846 119.600 -0.249 0.000 2.288 205 M HA -0.026 4.449 4.480 -0.009 0.000 0.266 205 M C 1.735 177.952 176.300 -0.138 0.000 1.072 205 M CA 1.338 56.454 55.300 -0.306 0.000 1.132 205 M CB -0.666 31.503 32.600 -0.718 0.000 1.386 205 M HN 0.199 nan 8.290 nan 0.000 0.432 206 E N 0.244 120.400 120.200 -0.073 0.000 2.077 206 E HA -0.201 4.143 4.350 -0.009 0.000 0.193 206 E C 2.206 178.784 176.600 -0.037 0.000 0.989 206 E CA 1.040 57.423 56.400 -0.028 0.000 0.800 206 E CB -0.136 29.556 29.700 -0.013 0.000 0.746 206 E HN 0.406 nan 8.360 nan 0.000 0.452 207 R N 0.683 121.151 120.500 -0.052 0.000 2.081 207 R HA -0.145 4.189 4.340 -0.009 0.000 0.235 207 R C 2.265 178.540 176.300 -0.042 0.000 1.131 207 R CA 1.300 57.374 56.100 -0.044 0.000 0.960 207 R CB -0.212 30.059 30.300 -0.048 0.000 0.856 207 R HN 0.140 nan 8.270 nan 0.000 0.436 208 A N 0.327 123.112 122.820 -0.057 0.000 1.883 208 A HA 0.050 4.365 4.320 -0.009 0.000 0.217 208 A C 1.381 178.951 177.584 -0.025 0.000 1.186 208 A CA 1.730 53.739 52.037 -0.046 0.000 0.624 208 A CB -1.140 17.819 19.000 -0.069 0.000 0.822 208 A HN 0.731 nan 8.150 nan 0.000 0.444 209 G N -2.410 106.375 108.800 -0.024 0.000 2.598 209 G HA2 0.337 4.292 3.960 -0.009 0.000 0.244 209 G HA3 0.337 4.292 3.960 -0.009 0.000 0.244 209 G C 1.181 176.089 174.900 0.013 0.000 1.302 209 G CA 0.529 45.626 45.100 -0.005 0.000 0.903 209 G HN 2.622 nan 8.290 nan 0.000 0.575 210 G N -1.995 106.816 108.800 0.020 0.000 2.855 210 G HA2 0.196 4.150 3.960 -0.009 0.000 0.352 210 G HA3 0.196 4.150 3.960 -0.009 0.000 0.352 210 G C -0.931 173.989 174.900 0.033 0.000 1.415 210 G CA 0.584 45.708 45.100 0.038 0.000 0.871 210 G HN 1.191 nan 8.290 nan 0.000 0.543 211 P HA -0.007 nan 4.420 nan 0.000 0.215 211 P C 2.167 179.449 177.300 -0.030 0.000 1.153 211 P CA 2.991 66.098 63.100 0.012 0.000 0.853 211 P CB -0.100 31.620 31.700 0.033 0.000 0.788 212 A N -0.364 122.422 122.820 -0.056 0.000 1.968 212 A HA 0.033 4.347 4.320 -0.009 0.000 0.217 212 A C 2.452 180.052 177.584 0.027 0.000 1.169 212 A CA 1.772 53.746 52.037 -0.105 0.000 0.638 212 A CB -1.727 17.154 19.000 -0.197 0.000 0.812 212 A HN 0.274 nan 8.150 nan 0.000 0.446 213 G N -0.277 108.541 108.800 0.028 0.000 2.402 213 G HA2 -0.164 3.791 3.960 -0.009 0.000 0.216 213 G HA3 -0.164 3.791 3.960 -0.009 0.000 0.216 213 G C 1.410 176.354 174.900 0.074 0.000 1.162 213 G CA 0.913 46.031 45.100 0.029 0.000 0.777 213 G HN 0.627 nan 8.290 nan 0.000 0.539 214 E N -0.226 119.998 120.200 0.040 0.000 2.051 214 E HA -0.104 4.241 4.350 -0.009 0.000 0.192 214 E C 2.383 179.003 176.600 0.034 0.000 0.991 214 E CA 0.786 57.203 56.400 0.028 0.000 0.799 214 E CB -0.201 29.498 29.700 -0.003 0.000 0.748 214 E HN 0.311 nan 8.360 nan 0.000 0.449 215 L N 0.558 121.797 121.223 0.026 0.000 2.042 215 L HA -0.165 4.169 4.340 -0.009 0.000 0.210 215 L C 2.122 179.043 176.870 0.085 0.000 1.076 215 L CA 1.544 56.394 54.840 0.016 0.000 0.749 215 L CB -0.520 41.543 42.059 0.007 0.000 0.893 215 L HN 0.091 nan 8.230 nan 0.000 0.432 216 F N -0.754 119.193 119.950 -0.006 0.000 2.091 216 F HA -0.302 4.219 4.527 -0.009 0.000 0.299 216 F C 2.797 178.619 175.800 0.036 0.000 1.103 216 F CA 1.969 59.987 58.000 0.030 0.000 1.228 216 F CB -0.416 38.599 39.000 0.026 0.000 0.984 216 F HN 0.231 nan 8.300 nan 0.000 0.477 217 S N -0.129 115.741 115.700 0.283 0.000 2.355 217 S HA -0.196 4.269 4.470 -0.009 0.000 0.222 217 S C 1.785 176.423 174.600 0.064 0.000 1.031 217 S CA 1.723 60.026 58.200 0.170 0.000 0.993 217 S CB -0.576 62.698 63.200 0.123 0.000 0.859 217 S HN 0.458 nan 8.310 nan 0.000 0.453 218 D N 1.187 121.608 120.400 0.036 0.000 2.144 218 D HA -0.035 4.599 4.640 -0.009 0.000 0.199 218 D C 1.865 178.198 176.300 0.055 0.000 0.984 218 D CA 1.029 55.038 54.000 0.015 0.000 0.834 218 D CB -0.327 40.441 40.800 -0.052 0.000 0.955 218 D HN 0.463 nan 8.370 nan 0.000 0.465 219 I N 0.219 120.815 120.570 0.042 0.000 2.193 219 I HA -0.201 3.964 4.170 -0.009 0.000 0.240 219 I C 2.098 178.308 176.117 0.155 0.000 1.084 219 I CA 0.764 62.147 61.300 0.139 0.000 1.365 219 I CB -0.087 37.941 38.000 0.047 0.000 1.064 219 I HN -0.048 nan 8.210 nan 0.000 0.410 220 M N -0.055 119.504 119.600 -0.068 0.000 2.492 220 M HA -0.085 4.390 4.480 -0.009 0.000 0.262 220 M C 1.672 177.955 176.300 -0.028 0.000 1.090 220 M CA 1.322 56.554 55.300 -0.114 0.000 1.110 220 M CB -1.694 30.687 32.600 -0.366 0.000 1.407 220 M HN 0.236 nan 8.290 nan 0.000 0.470 221 N N -0.114 118.597 118.700 0.018 0.000 2.309 221 N HA -0.133 4.602 4.740 -0.009 0.000 0.182 221 N C 1.423 176.946 175.510 0.022 0.000 1.018 221 N CA 0.806 53.866 53.050 0.018 0.000 0.876 221 N CB -0.088 38.419 38.487 0.033 0.000 0.972 221 N HN 0.196 nan 8.380 nan 0.000 0.434 222 F N 1.070 120.982 119.950 -0.063 0.000 2.098 222 F HA -0.099 4.422 4.527 -0.010 0.000 0.294 222 F C 2.543 178.226 175.800 -0.196 0.000 1.107 222 F CA 1.370 59.309 58.000 -0.103 0.000 1.234 222 F CB -0.713 38.257 39.000 -0.052 0.000 1.002 222 F HN 0.023 nan 8.300 nan 0.000 0.472 223 T N -0.938 113.506 114.554 -0.183 0.000 3.035 223 T HA -0.129 4.216 4.350 -0.009 0.000 0.268 223 T C 1.931 176.526 174.700 -0.176 0.000 1.109 223 T CA 0.947 62.890 62.100 -0.262 0.000 1.119 223 T CB -0.796 67.946 68.868 -0.211 0.000 0.900 223 T HN 0.285 nan 8.240 nan 0.000 0.503 224 L N 1.186 122.331 121.223 -0.129 0.000 2.043 224 L HA -0.082 4.252 4.340 -0.009 0.000 0.212 224 L C 2.363 179.172 176.870 -0.101 0.000 1.075 224 L CA 1.810 56.596 54.840 -0.089 0.000 0.752 224 L CB -0.523 41.486 42.059 -0.083 0.000 0.891 224 L HN 0.183 nan 8.230 nan 0.000 0.432 225 K N -1.281 119.004 120.400 -0.192 0.000 2.044 225 K HA -0.072 4.242 4.320 -0.009 0.000 0.204 225 K C 1.980 178.477 176.600 -0.171 0.000 1.049 225 K CA 1.715 57.894 56.287 -0.180 0.000 0.945 225 K CB -0.442 31.892 32.500 -0.276 0.000 0.724 225 K HN 0.602 nan 8.250 nan 0.000 0.440 226 T N -0.129 114.224 114.554 -0.335 0.000 2.857 226 T HA -0.093 4.252 4.350 -0.009 0.000 0.266 226 T C 1.915 176.483 174.700 -0.221 0.000 1.048 226 T CA 0.700 62.614 62.100 -0.309 0.000 1.139 226 T CB -0.055 68.579 68.868 -0.389 0.000 0.874 226 T HN 0.042 nan 8.240 nan 0.000 0.455 227 Q N -0.113 119.610 119.800 -0.128 0.000 2.172 227 Q HA 0.052 4.386 4.340 -0.009 0.000 0.200 227 Q C 1.986 177.993 176.000 0.013 0.000 0.964 227 Q CA 0.916 56.710 55.803 -0.015 0.000 0.855 227 Q CB -0.470 28.313 28.738 0.075 0.000 0.918 227 Q HN 0.659 nan 8.270 nan 0.000 0.444 228 F N 2.110 121.997 119.950 -0.105 0.000 2.075 228 F HA -0.174 4.349 4.527 -0.008 0.000 0.297 228 F C 2.299 178.027 175.800 -0.121 0.000 1.113 228 F CA 1.784 59.732 58.000 -0.087 0.000 1.218 228 F CB -0.126 38.820 39.000 -0.090 0.000 0.984 228 F HN 0.065 nan 8.300 nan 0.000 0.472 229 E N -0.150 119.887 120.200 -0.271 0.000 2.077 229 E HA -0.216 4.128 4.350 -0.009 0.000 0.193 229 E C 1.959 178.296 176.600 -0.440 0.000 0.989 229 E CA 1.424 57.589 56.400 -0.392 0.000 0.800 229 E CB -0.200 29.384 29.700 -0.192 0.000 0.746 229 E HN 0.498 nan 8.360 nan 0.000 0.452 230 N N -1.033 117.374 118.700 -0.488 0.000 2.290 230 N HA -0.074 4.660 4.740 -0.009 0.000 0.179 230 N C 0.753 175.843 175.510 -0.700 0.000 1.016 230 N CA 1.011 53.627 53.050 -0.723 0.000 0.871 230 N CB 0.217 38.045 38.487 -1.099 0.000 0.987 230 N HN 0.316 nan 8.380 nan 0.000 0.431 231 Y N -1.216 118.984 120.300 -0.167 0.000 2.563 231 Y HA 0.306 4.850 4.550 -0.010 0.000 0.250 231 Y C 1.345 177.164 175.900 -0.135 0.000 1.126 231 Y CA -0.162 57.864 58.100 -0.124 0.000 1.231 231 Y CB 1.101 39.524 38.460 -0.061 0.000 1.288 231 Y HN -0.006 nan 8.280 nan 0.000 0.537 232 G N 1.524 110.243 108.800 -0.135 0.000 2.153 232 G HA2 -0.302 3.652 3.960 -0.009 0.000 0.252 232 G HA3 -0.302 3.652 3.960 -0.009 0.000 0.252 232 G C -0.070 174.866 174.900 0.060 0.000 0.994 232 G CA -0.021 44.980 45.100 -0.166 0.000 0.698 232 G HN 0.246 nan 8.290 nan 0.000 0.521 233 L N -0.179 121.118 121.223 0.123 0.000 2.397 233 L HA 0.518 4.853 4.340 -0.009 0.000 0.271 233 L C 1.932 178.929 176.870 0.211 0.000 1.148 233 L CA 0.079 55.014 54.840 0.158 0.000 0.825 233 L CB 1.014 43.162 42.059 0.149 0.000 1.117 233 L HN 0.190 nan 8.230 nan 0.000 0.456 234 A N 2.407 125.316 122.820 0.148 0.000 2.119 234 A HA 0.316 4.631 4.320 -0.009 0.000 0.217 234 A C 0.907 178.524 177.584 0.056 0.000 1.153 234 A CA 1.123 53.223 52.037 0.104 0.000 0.692 234 A CB -0.305 18.737 19.000 0.071 0.000 0.799 234 A HN 0.828 nan 8.150 nan 0.000 0.458 235 G N -2.547 106.296 108.800 0.071 0.000 2.677 235 G HA2 0.483 4.438 3.960 -0.009 0.000 0.291 235 G HA3 0.483 4.438 3.960 -0.009 0.000 0.291 235 G C -0.251 174.684 174.900 0.058 0.000 1.435 235 G CA -0.095 45.032 45.100 0.045 0.000 0.826 235 G HN 0.677 nan 8.290 nan 0.000 0.491 236 G N 0.687 109.508 108.800 0.034 0.000 2.354 236 G HA2 0.520 4.475 3.960 -0.009 0.000 0.266 236 G HA3 0.520 4.475 3.960 -0.009 0.000 0.266 236 G C -2.449 172.469 174.900 0.031 0.000 1.242 236 G CA -0.731 44.385 45.100 0.027 0.000 0.923 236 G HN 0.403 nan 8.290 nan 0.000 0.476 237 P HA 0.114 nan 4.420 nan 0.000 0.269 237 P C 0.559 177.757 177.300 -0.170 0.000 1.215 237 P CA -0.297 62.670 63.100 -0.221 0.000 0.780 237 P CB 1.117 32.366 31.700 -0.751 0.000 0.898 238 V N 0.142 120.049 119.914 -0.012 0.000 2.306 238 V HA 0.142 4.257 4.120 -0.009 0.000 0.286 238 V C 1.255 177.384 176.094 0.058 0.000 1.404 238 V CA -0.061 62.303 62.300 0.107 0.000 1.467 238 V CB -1.265 30.748 31.823 0.316 0.000 1.459 238 V HN 0.520 nan 8.190 nan 0.000 0.518 239 H N 0.983 120.112 119.070 0.097 0.000 2.289 239 H HA -0.152 4.400 4.556 -0.007 0.000 0.296 239 H C 1.488 176.845 175.328 0.048 0.000 1.091 239 H CA 2.536 58.611 56.048 0.045 0.000 1.274 239 H CB -0.014 29.789 29.762 0.069 0.000 1.364 239 H HN 0.541 nan 8.280 nan 0.000 0.490 240 D N 0.535 121.079 120.400 0.241 0.000 2.224 240 D HA -0.020 4.615 4.640 -0.009 0.000 0.205 240 D C 2.203 178.597 176.300 0.156 0.000 0.965 240 D CA 0.871 54.974 54.000 0.170 0.000 0.852 240 D CB -0.313 40.582 40.800 0.159 0.000 0.947 240 D HN 0.347 nan 8.370 nan 0.000 0.494 241 A N 0.699 123.633 122.820 0.189 0.000 2.067 241 A HA -0.132 4.182 4.320 -0.009 0.000 0.219 241 A C 2.285 180.026 177.584 0.262 0.000 1.158 241 A CA 1.970 54.155 52.037 0.246 0.000 0.661 241 A CB -0.870 18.342 19.000 0.354 0.000 0.801 241 A HN 0.365 nan 8.150 nan 0.000 0.452 242 T N -3.228 111.382 114.554 0.093 0.000 2.915 242 T HA -0.185 4.159 4.350 -0.009 0.000 0.269 242 T C 1.792 176.582 174.700 0.150 0.000 1.071 242 T CA 1.542 63.640 62.100 -0.003 0.000 1.132 242 T CB -1.154 67.619 68.868 -0.158 0.000 0.878 242 T HN 0.413 nan 8.240 nan 0.000 0.479 243 C N 1.254 120.635 119.300 0.134 0.000 2.440 243 C HA 0.109 4.564 4.460 -0.009 0.000 0.278 243 C C 2.709 177.822 174.990 0.206 0.000 1.295 243 C CA -0.087 59.019 59.018 0.147 0.000 1.738 243 C CB -1.184 26.612 27.740 0.094 0.000 1.987 243 C HN 0.519 nan 8.230 nan 0.000 0.492 244 I N 1.669 122.350 120.570 0.184 0.000 2.252 244 I HA -0.053 4.112 4.170 -0.009 0.000 0.245 244 I C 2.745 178.967 176.117 0.175 0.000 1.102 244 I CA 1.974 63.370 61.300 0.161 0.000 1.385 244 I CB -2.143 35.936 38.000 0.132 0.000 1.064 244 I HN 0.372 nan 8.210 nan 0.000 0.414 245 G N 0.168 109.117 108.800 0.248 0.000 2.469 245 G HA2 -0.354 3.601 3.960 -0.009 0.000 0.219 245 G HA3 -0.354 3.601 3.960 -0.009 0.000 0.219 245 G C 1.808 176.990 174.900 0.471 0.000 1.150 245 G CA 0.907 46.211 45.100 0.340 0.000 0.763 245 G HN 0.383 nan 8.290 nan 0.000 0.561 246 Y N 0.949 121.413 120.300 0.272 0.000 2.165 246 Y HA -0.051 4.495 4.550 -0.007 0.000 0.286 246 Y C 2.501 178.468 175.900 0.111 0.000 1.155 246 Y CA 1.503 59.705 58.100 0.170 0.000 1.164 246 Y CB -0.125 38.394 38.460 0.098 0.000 0.978 246 Y HN 0.130 nan 8.280 nan 0.000 0.513 247 L N -0.777 120.551 121.223 0.173 0.000 2.240 247 L HA -0.126 4.208 4.340 -0.009 0.000 0.211 247 L C 2.171 179.041 176.870 0.001 0.000 1.106 247 L CA 0.646 55.524 54.840 0.064 0.000 0.793 247 L CB -0.281 41.852 42.059 0.123 0.000 0.927 247 L HN 0.259 nan 8.230 nan 0.000 0.446 248 I N -0.595 119.985 120.570 0.018 0.000 2.233 248 I HA -0.152 4.013 4.170 -0.009 0.000 0.243 248 I C 0.762 176.888 176.117 0.014 0.000 1.093 248 I CA 0.974 62.245 61.300 -0.048 0.000 1.380 248 I CB 0.127 37.989 38.000 -0.229 0.000 1.067 248 I HN 0.240 nan 8.210 nan 0.000 0.413 249 N N 0.062 118.809 118.700 0.078 0.000 2.664 249 N HA 0.159 4.893 4.740 -0.009 0.000 0.268 249 N C -2.168 173.162 175.510 -0.300 0.000 1.222 249 N CA -1.619 51.389 53.050 -0.070 0.000 0.805 249 N CB 1.300 39.784 38.487 -0.005 0.000 1.399 249 N HN -0.170 nan 8.380 nan 0.000 0.547 250 P HA -0.021 nan 4.420 nan 0.000 0.225 250 P C 0.209 177.259 177.300 -0.417 0.000 1.148 250 P CA 0.776 63.497 63.100 -0.631 0.000 0.779 250 P CB 0.581 31.809 31.700 -0.786 0.000 0.780 251 D N 0.119 120.284 120.400 -0.391 0.000 2.310 251 D HA -0.048 4.587 4.640 -0.009 0.000 0.212 251 D C 2.129 178.136 176.300 -0.489 0.000 0.965 251 D CA 1.076 54.868 54.000 -0.346 0.000 0.879 251 D CB -0.841 39.791 40.800 -0.281 0.000 0.921 251 D HN 0.236 nan 8.370 nan 0.000 0.510 252 G N -0.289 107.979 108.800 -0.885 0.000 2.744 252 G HA2 0.097 4.052 3.960 -0.009 0.000 0.211 252 G HA3 0.097 4.052 3.960 -0.009 0.000 0.211 252 G C 0.647 175.253 174.900 -0.490 0.000 1.143 252 G CA -0.013 44.361 45.100 -1.210 0.000 0.788 252 G HN 0.194 nan 8.290 nan 0.000 0.534 253 I N -0.300 120.113 120.570 -0.261 0.000 2.545 253 I HA 0.311 4.475 4.170 -0.009 0.000 0.292 253 I C -0.415 175.713 176.117 0.018 0.000 1.040 253 I CA -0.926 60.371 61.300 -0.005 0.000 1.068 253 I CB 2.697 40.806 38.000 0.182 0.000 1.251 253 I HN -0.188 nan 8.210 nan 0.000 0.424 254 K N 5.014 125.433 120.400 0.033 0.000 2.234 254 K HA 0.523 4.837 4.320 -0.009 0.000 0.277 254 K C -0.454 176.181 176.600 0.058 0.000 1.038 254 K CA -0.308 56.000 56.287 0.034 0.000 0.888 254 K CB 1.008 33.521 32.500 0.022 0.000 1.091 254 K HN 0.738 nan 8.250 nan 0.000 0.467 255 T N 0.659 115.250 114.554 0.063 0.000 2.950 255 T HA 0.326 4.670 4.350 -0.009 0.000 0.288 255 T C -0.714 173.999 174.700 0.021 0.000 1.035 255 T CA -0.879 61.250 62.100 0.047 0.000 1.028 255 T CB 1.650 70.551 68.868 0.056 0.000 1.109 255 T HN 0.634 nan 8.240 nan 0.000 0.514 256 Q N 0.223 120.022 119.800 -0.001 0.000 2.323 256 Q HA 0.299 4.634 4.340 -0.009 0.000 0.271 256 Q C -1.143 174.847 176.000 -0.017 0.000 1.048 256 Q CA -0.535 55.257 55.803 -0.020 0.000 0.792 256 Q CB 1.849 30.551 28.738 -0.060 0.000 1.280 256 Q HN 0.747 nan 8.270 nan 0.000 0.441 257 E N 3.966 124.164 120.200 -0.004 0.000 2.324 257 E HA 0.213 4.558 4.350 -0.009 0.000 0.271 257 E C -0.585 176.020 176.600 0.009 0.000 1.028 257 E CA 0.546 56.951 56.400 0.008 0.000 0.890 257 E CB 0.790 30.500 29.700 0.017 0.000 1.004 257 E HN 0.474 nan 8.360 nan 0.000 0.431 258 M N 2.294 121.907 119.600 0.022 0.000 2.531 258 M HA 0.211 4.686 4.480 -0.009 0.000 0.286 258 M C -1.113 175.240 176.300 0.089 0.000 1.232 258 M CA -1.113 54.208 55.300 0.036 0.000 0.877 258 M CB 1.858 34.450 32.600 -0.015 0.000 1.726 258 M HN 0.467 nan 8.290 nan 0.000 0.463 259 Y N 2.064 122.370 120.300 0.010 0.000 2.436 259 Y HA 0.509 5.052 4.550 -0.013 0.000 0.343 259 Y C -1.297 174.621 175.900 0.029 0.000 1.008 259 Y CA -0.377 57.738 58.100 0.025 0.000 1.241 259 Y CB 0.510 38.978 38.460 0.014 0.000 1.153 259 Y HN 0.374 nan 8.280 nan 0.000 0.521 260 V N 7.014 126.579 119.914 -0.583 0.000 2.513 260 V HA 0.382 4.496 4.120 -0.009 0.000 0.299 260 V C -0.568 175.117 176.094 -0.682 0.000 1.035 260 V CA -1.022 60.990 62.300 -0.480 0.000 0.889 260 V CB 1.668 33.413 31.823 -0.130 0.000 0.988 260 V HN 0.775 nan 8.190 nan 0.000 0.440 261 E N 2.856 122.724 120.200 -0.552 0.000 2.248 261 E HA 0.622 4.967 4.350 -0.009 0.000 0.267 261 E C -1.652 174.756 176.600 -0.321 0.000 0.877 261 E CA -0.601 55.575 56.400 -0.373 0.000 0.759 261 E CB 2.341 31.913 29.700 -0.214 0.000 1.182 261 E HN 0.456 nan 8.360 nan 0.000 0.418 262 V N 3.782 123.525 119.914 -0.285 0.000 2.432 262 V HA 0.112 4.227 4.120 -0.009 0.000 0.275 262 V C -0.126 175.892 176.094 -0.126 0.000 1.043 262 V CA -0.512 61.624 62.300 -0.273 0.000 0.925 262 V CB 1.337 32.994 31.823 -0.277 0.000 0.985 262 V HN 0.687 nan 8.190 nan 0.000 0.466 263 D N 3.804 124.147 120.400 -0.094 0.000 2.325 263 D HA 0.184 4.818 4.640 -0.009 0.000 0.251 263 D C 0.644 176.971 176.300 0.044 0.000 1.196 263 D CA -0.183 53.813 54.000 -0.007 0.000 0.866 263 D CB 1.801 42.611 40.800 0.017 0.000 1.101 263 D HN 0.410 nan 8.370 nan 0.000 0.476 264 V N 1.147 121.115 119.914 0.091 0.000 3.444 264 V HA 0.311 4.426 4.120 -0.009 0.000 0.308 264 V C 0.361 176.626 176.094 0.286 0.000 1.371 264 V CA -0.680 61.744 62.300 0.206 0.000 1.141 264 V CB -1.117 30.782 31.823 0.127 0.000 1.037 264 V HN 0.271 nan 8.190 nan 0.000 0.433 265 N N 3.040 121.854 118.700 0.190 0.000 2.468 265 N HA 0.227 4.962 4.740 -0.009 0.000 0.265 265 N C 0.522 176.053 175.510 0.036 0.000 1.199 265 N CA 0.541 53.645 53.050 0.090 0.000 0.928 265 N CB 0.661 39.188 38.487 0.066 0.000 1.059 265 N HN 0.683 nan 8.380 nan 0.000 0.467 266 S N 1.708 117.285 115.700 -0.205 0.000 2.558 266 S HA 0.493 4.958 4.470 -0.009 0.000 0.288 266 S C 0.873 175.410 174.600 -0.106 0.000 1.318 266 S CA -0.003 57.980 58.200 -0.361 0.000 1.056 266 S CB 0.714 63.724 63.200 -0.317 0.000 0.853 266 S HN 0.863 nan 8.310 nan 0.000 0.505 267 G N 2.268 111.043 108.800 -0.041 0.000 2.298 267 G HA2 0.113 4.068 3.960 -0.009 0.000 0.309 267 G HA3 0.113 4.068 3.960 -0.009 0.000 0.309 267 G C -2.583 172.380 174.900 0.105 0.000 1.279 267 G CA -0.304 44.816 45.100 0.033 0.000 1.042 267 G HN 0.599 nan 8.290 nan 0.000 0.480 268 P HA 0.213 nan 4.420 nan 0.000 0.245 268 P C 0.889 178.244 177.300 0.092 0.000 1.212 268 P CA 1.108 64.256 63.100 0.081 0.000 0.774 268 P CB 0.032 31.759 31.700 0.045 0.000 0.999 269 C N -2.155 117.217 119.300 0.120 0.000 3.115 269 C HA 0.255 4.710 4.460 -0.009 0.000 0.277 269 C C 0.549 175.654 174.990 0.192 0.000 1.460 269 C CA -0.771 58.315 59.018 0.112 0.000 1.789 269 C CB -1.985 25.794 27.740 0.065 0.000 2.674 269 C HN 0.148 nan 8.230 nan 0.000 0.582 270 Y N 1.959 122.331 120.300 0.120 0.000 2.805 270 Y HA 0.356 4.911 4.550 0.008 0.000 0.331 270 Y C 1.375 177.410 175.900 0.225 0.000 1.241 270 Y CA 1.652 59.841 58.100 0.149 0.000 1.546 270 Y CB 0.010 38.585 38.460 0.191 0.000 1.248 270 Y HN 0.587 nan 8.280 nan 0.000 0.559 271 G N 4.525 113.233 108.800 -0.153 0.000 2.148 271 G HA2 -0.347 3.608 3.960 -0.009 0.000 0.254 271 G HA3 -0.347 3.608 3.960 -0.009 0.000 0.254 271 G C 0.482 175.338 174.900 -0.074 0.000 0.981 271 G CA 0.230 45.226 45.100 -0.173 0.000 0.670 271 G HN 0.840 nan 8.290 nan 0.000 0.528 272 R N 1.172 121.646 120.500 -0.043 0.000 2.491 272 R HA 0.464 4.799 4.340 -0.009 0.000 0.283 272 R C 0.820 177.029 176.300 -0.152 0.000 1.072 272 R CA 0.523 56.579 56.100 -0.073 0.000 1.048 272 R CB 0.301 30.581 30.300 -0.034 0.000 0.983 272 R HN 0.303 nan 8.270 nan 0.000 0.450 273 T N 1.235 115.677 114.554 -0.187 0.000 2.727 273 T HA 0.273 4.617 4.350 -0.009 0.000 0.298 273 T C -0.015 174.583 174.700 -0.170 0.000 0.942 273 T CA -0.887 61.044 62.100 -0.281 0.000 0.997 273 T CB 1.046 69.716 68.868 -0.330 0.000 0.917 273 T HN 0.219 nan 8.240 nan 0.000 0.487 274 V N 4.059 123.870 119.914 -0.173 0.000 2.389 274 V HA 0.231 4.346 4.120 -0.009 0.000 0.264 274 V C 0.358 176.381 176.094 -0.118 0.000 1.049 274 V CA -0.802 61.438 62.300 -0.100 0.000 0.932 274 V CB -0.092 31.687 31.823 -0.074 0.000 1.011 274 V HN 1.070 nan 8.190 nan 0.000 0.475 275 C N 3.972 123.242 119.300 -0.050 0.000 2.298 275 C HA 0.332 4.787 4.460 -0.009 0.000 0.323 275 C C 0.542 175.517 174.990 -0.024 0.000 1.284 275 C CA -0.856 58.133 59.018 -0.050 0.000 1.577 275 C CB 0.754 28.494 27.740 0.001 0.000 2.249 275 C HN 0.829 nan 8.230 nan 0.000 0.497 276 D N 2.022 122.422 120.400 0.001 0.000 2.551 276 D HA 0.035 4.670 4.640 -0.009 0.000 0.223 276 D C 1.288 177.586 176.300 -0.002 0.000 1.144 276 D CA 0.324 54.350 54.000 0.044 0.000 1.025 276 D CB 0.138 41.029 40.800 0.152 0.000 1.085 276 D HN 0.635 nan 8.370 nan 0.000 0.506 277 E N 1.432 121.601 120.200 -0.052 0.000 2.118 277 E HA -0.133 4.212 4.350 -0.009 0.000 0.195 277 E C 1.343 177.906 176.600 -0.061 0.000 0.992 277 E CA 0.810 57.145 56.400 -0.108 0.000 0.804 277 E CB 0.331 29.946 29.700 -0.141 0.000 0.741 277 E HN 0.551 nan 8.360 nan 0.000 0.458 278 L N -1.105 120.102 121.223 -0.028 0.000 2.607 278 L HA 0.212 4.547 4.340 -0.009 0.000 0.228 278 L C 1.231 178.100 176.870 -0.003 0.000 1.123 278 L CA 0.294 55.124 54.840 -0.016 0.000 0.890 278 L CB 0.420 42.474 42.059 -0.009 0.000 1.103 278 L HN 0.210 nan 8.230 nan 0.000 0.468 279 G N 0.919 109.724 108.800 0.009 0.000 2.176 279 G HA2 -0.289 3.666 3.960 -0.009 0.000 0.252 279 G HA3 -0.289 3.666 3.960 -0.009 0.000 0.252 279 G C 0.880 175.787 174.900 0.011 0.000 1.024 279 G CA 0.525 45.635 45.100 0.017 0.000 0.755 279 G HN 0.294 nan 8.290 nan 0.000 0.507 280 V N -2.313 117.610 119.914 0.015 0.000 2.809 280 V HA 0.169 4.284 4.120 -0.009 0.000 0.256 280 V C 2.451 178.547 176.094 0.003 0.000 1.080 280 V CA 1.940 64.245 62.300 0.008 0.000 1.102 280 V CB -0.406 31.424 31.823 0.011 0.000 0.705 280 V HN 0.423 nan 8.190 nan 0.000 0.475 281 L N 1.360 122.588 121.223 0.008 0.000 2.478 281 L HA 0.346 4.681 4.340 -0.009 0.000 0.223 281 L C 2.020 178.850 176.870 -0.067 0.000 1.140 281 L CA 0.836 55.662 54.840 -0.022 0.000 0.842 281 L CB -0.931 41.121 42.059 -0.011 0.000 0.953 281 L HN 0.610 nan 8.230 nan 0.000 0.452 282 G N 0.937 109.705 108.800 -0.054 0.000 2.198 282 G HA2 -0.298 3.657 3.960 -0.009 0.000 0.260 282 G HA3 -0.298 3.657 3.960 -0.009 0.000 0.260 282 G C 0.159 174.996 174.900 -0.106 0.000 1.025 282 G CA 0.213 45.275 45.100 -0.063 0.000 0.769 282 G HN 0.379 nan 8.290 nan 0.000 0.507 283 K N 0.723 121.023 120.400 -0.167 0.000 2.164 283 K HA 0.512 4.826 4.320 -0.009 0.000 0.258 283 K C -2.086 174.433 176.600 -0.135 0.000 0.951 283 K CA -1.865 54.257 56.287 -0.275 0.000 0.844 283 K CB 1.656 33.712 32.500 -0.739 0.000 1.099 283 K HN 0.033 nan 8.250 nan 0.000 0.435 284 P HA 0.029 nan 4.420 nan 0.000 0.269 284 P C -0.841 176.514 177.300 0.091 0.000 1.209 284 P CA -0.355 62.747 63.100 0.004 0.000 0.776 284 P CB 0.593 32.294 31.700 0.002 0.000 0.876 285 A N 2.851 125.729 122.820 0.096 0.000 2.483 285 A HA 0.115 4.430 4.320 -0.009 0.000 0.238 285 A C 0.991 178.655 177.584 0.132 0.000 1.070 285 A CA 0.026 52.143 52.037 0.132 0.000 0.770 285 A CB -0.355 18.689 19.000 0.074 0.000 1.008 285 A HN 0.731 nan 8.150 nan 0.000 0.497 286 N N -0.663 118.125 118.700 0.146 0.000 2.143 286 N HA 0.158 4.892 4.740 -0.009 0.000 0.222 286 N C -0.480 175.058 175.510 0.046 0.000 1.264 286 N CA 0.287 53.400 53.050 0.104 0.000 0.897 286 N CB 0.678 39.254 38.487 0.149 0.000 1.092 286 N HN 0.352 nan 8.380 nan 0.000 0.516 287 T N 0.086 114.668 114.554 0.047 0.000 2.933 287 T HA 0.352 4.696 4.350 -0.009 0.000 0.305 287 T C -1.113 173.593 174.700 0.010 0.000 1.092 287 T CA -0.768 61.343 62.100 0.018 0.000 1.008 287 T CB 2.345 71.262 68.868 0.082 0.000 1.102 287 T HN -0.056 nan 8.240 nan 0.000 0.469 288 K N 2.095 122.484 120.400 -0.018 0.000 2.263 288 K HA 0.515 4.829 4.320 -0.009 0.000 0.282 288 K C -0.642 175.939 176.600 -0.032 0.000 1.089 288 K CA -0.526 55.749 56.287 -0.019 0.000 0.907 288 K CB 0.925 33.411 32.500 -0.022 0.000 1.148 288 K HN 0.269 nan 8.250 nan 0.000 0.470 289 V N 2.800 122.712 119.914 -0.002 0.000 2.432 289 V HA 0.188 4.302 4.120 -0.009 0.000 0.275 289 V C 0.883 177.000 176.094 0.039 0.000 1.043 289 V CA -0.825 61.493 62.300 0.029 0.000 0.925 289 V CB 1.310 33.158 31.823 0.042 0.000 0.985 289 V HN 0.897 nan 8.190 nan 0.000 0.466 290 G N 4.424 113.251 108.800 0.045 0.000 2.340 290 G HA2 0.317 4.271 3.960 -0.009 0.000 0.245 290 G HA3 0.317 4.271 3.960 -0.009 0.000 0.245 290 G C 0.584 175.569 174.900 0.141 0.000 1.294 290 G CA -0.208 44.927 45.100 0.059 0.000 0.896 290 G HN 0.530 nan 8.290 nan 0.000 0.522 291 I N 1.088 121.728 120.570 0.117 0.000 3.345 291 I HA 0.159 4.324 4.170 -0.009 0.000 0.258 291 I C 1.468 177.654 176.117 0.114 0.000 1.134 291 I CA 1.104 62.499 61.300 0.158 0.000 1.457 291 I CB -0.637 37.420 38.000 0.095 0.000 1.425 291 I HN 0.570 nan 8.210 nan 0.000 0.461 292 T N -0.195 114.405 114.554 0.076 0.000 2.903 292 T HA 0.721 5.066 4.350 -0.009 0.000 0.299 292 T C -0.786 173.945 174.700 0.053 0.000 1.093 292 T CA -0.542 61.594 62.100 0.060 0.000 1.002 292 T CB 2.822 71.724 68.868 0.057 0.000 1.127 292 T HN 0.082 nan 8.240 nan 0.000 0.488 293 I N 1.115 121.715 120.570 0.051 0.000 2.608 293 I HA 0.432 4.597 4.170 -0.009 0.000 0.295 293 I C -1.133 175.061 176.117 0.128 0.000 1.049 293 I CA -0.775 60.573 61.300 0.081 0.000 1.063 293 I CB 1.891 39.897 38.000 0.010 0.000 1.248 293 I HN 0.771 nan 8.210 nan 0.000 0.424 294 D N 4.978 125.504 120.400 0.210 0.000 2.359 294 D HA 0.039 4.673 4.640 -0.009 0.000 0.250 294 D C 1.200 177.715 176.300 0.359 0.000 1.264 294 D CA 0.038 54.191 54.000 0.255 0.000 0.911 294 D CB 1.083 42.021 40.800 0.230 0.000 1.056 294 D HN 0.682 nan 8.370 nan 0.000 0.499 295 T N 0.350 115.050 114.554 0.242 0.000 2.995 295 T HA -0.114 4.231 4.350 -0.009 0.000 0.269 295 T C 1.147 176.032 174.700 0.308 0.000 1.091 295 T CA 0.522 62.759 62.100 0.228 0.000 1.128 295 T CB 0.169 69.196 68.868 0.265 0.000 0.891 295 T HN 0.207 nan 8.240 nan 0.000 0.492 296 D N 0.633 121.213 120.400 0.299 0.000 2.097 296 D HA -0.060 4.574 4.640 -0.009 0.000 0.197 296 D C 1.526 177.982 176.300 0.259 0.000 0.984 296 D CA 1.035 55.198 54.000 0.271 0.000 0.826 296 D CB -0.535 40.393 40.800 0.212 0.000 0.973 296 D HN 0.622 nan 8.370 nan 0.000 0.460 297 W N 1.387 122.756 121.300 0.115 0.000 2.333 297 W HA -0.268 4.387 4.660 -0.010 0.000 0.316 297 W C 2.127 178.696 176.519 0.084 0.000 1.215 297 W CA 1.252 58.650 57.345 0.088 0.000 1.278 297 W CB -0.895 28.610 29.460 0.075 0.000 1.154 297 W HN -0.065 nan 8.180 nan 0.000 0.486 298 F N -0.227 119.449 119.950 -0.457 0.000 2.102 298 F HA -0.125 4.398 4.527 -0.008 0.000 0.298 298 F C 1.847 177.250 175.800 -0.660 0.000 1.105 298 F CA 2.347 59.749 58.000 -0.996 0.000 1.239 298 F CB -1.148 37.411 39.000 -0.735 0.000 0.991 298 F HN -0.085 nan 8.300 nan 0.000 0.474 299 W N 0.264 121.419 121.300 -0.241 0.000 2.425 299 W HA 0.002 4.657 4.660 -0.009 0.000 0.277 299 W C 2.622 178.955 176.519 -0.309 0.000 1.231 299 W CA 0.792 57.966 57.345 -0.285 0.000 1.248 299 W CB -0.989 28.431 29.460 -0.068 0.000 1.117 299 W HN 0.139 nan 8.180 nan 0.000 0.568 300 G N 0.467 109.230 108.800 -0.062 0.000 2.418 300 G HA2 -0.267 3.687 3.960 -0.009 0.000 0.217 300 G HA3 -0.267 3.687 3.960 -0.009 0.000 0.217 300 G C 1.375 176.162 174.900 -0.188 0.000 1.158 300 G CA 1.000 46.048 45.100 -0.086 0.000 0.771 300 G HN 0.163 nan 8.290 nan 0.000 0.545 301 L N 0.923 121.902 121.223 -0.406 0.000 2.046 301 L HA 0.011 4.345 4.340 -0.009 0.000 0.208 301 L C 2.940 179.609 176.870 -0.336 0.000 1.077 301 L CA 1.344 55.940 54.840 -0.406 0.000 0.747 301 L CB -0.558 41.070 42.059 -0.719 0.000 0.896 301 L HN 0.088 nan 8.230 nan 0.000 0.432 302 V N -0.164 119.463 119.914 -0.479 0.000 2.287 302 V HA -0.322 3.792 4.120 -0.009 0.000 0.248 302 V C 2.587 178.588 176.094 -0.155 0.000 1.053 302 V CA 2.068 64.186 62.300 -0.303 0.000 1.027 302 V CB -0.749 30.927 31.823 -0.246 0.000 0.646 302 V HN 0.602 nan 8.190 nan 0.000 0.447 303 E N 0.105 120.221 120.200 -0.140 0.000 2.077 303 E HA -0.299 4.045 4.350 -0.009 0.000 0.193 303 E C 2.310 178.872 176.600 -0.063 0.000 0.989 303 E CA 1.636 57.968 56.400 -0.112 0.000 0.800 303 E CB -0.149 29.497 29.700 -0.091 0.000 0.746 303 E HN 0.726 nan 8.360 nan 0.000 0.452 304 E N -0.090 120.079 120.200 -0.052 0.000 2.085 304 E HA -0.225 4.119 4.350 -0.009 0.000 0.194 304 E C 2.113 178.719 176.600 0.010 0.000 0.994 304 E CA 1.612 58.003 56.400 -0.016 0.000 0.801 304 E CB -0.127 29.576 29.700 0.004 0.000 0.743 304 E HN 0.395 nan 8.360 nan 0.000 0.453 305 C N 0.091 119.412 119.300 0.035 0.000 2.429 305 C HA -0.082 4.372 4.460 -0.009 0.000 0.277 305 C C 2.735 177.833 174.990 0.181 0.000 1.262 305 C CA 0.509 59.590 59.018 0.105 0.000 1.733 305 C CB -0.813 27.006 27.740 0.131 0.000 2.010 305 C HN 0.350 nan 8.230 nan 0.000 0.483 306 V N 1.011 120.995 119.914 0.117 0.000 2.287 306 V HA -0.252 3.862 4.120 -0.009 0.000 0.248 306 V C 2.585 178.769 176.094 0.151 0.000 1.053 306 V CA 1.936 64.315 62.300 0.132 0.000 1.027 306 V CB -0.645 31.161 31.823 -0.028 0.000 0.646 306 V HN 0.516 nan 8.190 nan 0.000 0.447 307 R N 0.024 120.560 120.500 0.060 0.000 2.148 307 R HA -0.074 4.261 4.340 -0.009 0.000 0.227 307 R C 2.388 178.704 176.300 0.027 0.000 1.103 307 R CA 1.105 57.225 56.100 0.033 0.000 0.983 307 R CB -0.710 29.588 30.300 -0.003 0.000 0.874 307 R HN 0.605 nan 8.270 nan 0.000 0.451 308 G N -0.155 108.646 108.800 0.003 0.000 2.479 308 G HA2 -0.249 3.706 3.960 -0.009 0.000 0.220 308 G HA3 -0.249 3.706 3.960 -0.009 0.000 0.220 308 G C 0.812 175.594 174.900 -0.197 0.000 1.115 308 G CA 0.606 45.632 45.100 -0.123 0.000 0.757 308 G HN 0.347 nan 8.290 nan 0.000 0.560 309 Y N 0.121 120.422 120.300 0.001 0.000 2.500 309 Y HA 0.364 4.909 4.550 -0.009 0.000 0.270 309 Y C 1.704 177.607 175.900 0.005 0.000 1.134 309 Y CA -0.871 57.235 58.100 0.009 0.000 1.293 309 Y CB 0.077 38.551 38.460 0.023 0.000 1.063 309 Y HN 0.051 nan 8.280 nan 0.000 0.534 310 I N 0.000 120.638 120.570 0.114 0.000 2.984 310 I HA 0.000 4.165 4.170 -0.009 0.000 0.288 310 I CA 0.000 61.339 61.300 0.065 0.000 1.566 310 I CB 0.000 38.021 38.000 0.036 0.000 1.214 310 I HN 0.000 nan 8.210 nan 0.000 0.494