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 3l6q_1_B DATA FIRST_RESID 18 DATA SEQUENCE GGPAIGIDLG TTYSCVGVWR NDTVDIVPND QGNRTTPSYV AFTETERLIG DATA SEQUENCE DAAKNQVARN PENTVFDAKR LIGRKFDDQA VQSDMTHWPF KVVRGPKDKP DATA SEQUENCE IISVNYLGEK KEFHAEEISA MVLQKMKEIS EAYLGRQIKN AVVTVPAYFN DATA SEQUENCE DSQRQATKDA GAIAGLNVMR IINEPTAAAI AYGLDKKXXG ERNVLIFDLG DATA SEQUENCE GGTFDVSLLT IEDGIFEVKA TAGDTHLGGE DFDNRLVEFC VQDFKRKNRG DATA SEQUENCE MDLTTNARAL RRLRTQCERA KRTLSSSTQA TIELDSLYEG IDYSVAISRA DATA SEQUENCE RFEELCADYF RATLAPVEKV LKDAGMDKRS VHDVVLVGGS TRIPKVQALI DATA SEQUENCE QEFFNGKEPC KAINPDEAVA YGAAVQAAIL N 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 3.961 3.960 0.002 0.000 0.244 18 G C 0.000 174.907 174.900 0.012 0.000 0.946 18 G CA 0.000 45.106 45.100 0.010 0.000 0.502 19 G N 0.220 109.029 108.800 0.014 0.000 2.663 19 G HA2 0.383 4.344 3.960 0.002 0.000 0.686 19 G HA3 0.383 4.344 3.960 0.002 0.000 0.686 19 G C -2.676 172.238 174.900 0.024 0.000 1.246 19 G CA 0.008 45.118 45.100 0.017 0.000 0.795 19 G HN 0.903 nan 8.290 nan 0.000 0.627 20 P HA 0.590 nan 4.420 nan 0.000 0.274 20 P C -0.049 177.276 177.300 0.041 0.000 1.237 20 P CA 0.319 63.446 63.100 0.044 0.000 0.793 20 P CB 1.222 32.953 31.700 0.052 0.000 0.977 21 A N 2.187 125.034 122.820 0.046 0.000 2.312 21 A HA 0.677 4.999 4.320 0.002 0.000 0.326 21 A C 0.332 177.941 177.584 0.041 0.000 1.172 21 A CA -0.920 51.138 52.037 0.035 0.000 0.821 21 A CB 0.098 19.112 19.000 0.024 0.000 1.166 21 A HN 0.604 nan 8.150 nan 0.000 0.493 22 I N -0.158 120.431 120.570 0.031 0.000 2.525 22 I HA 0.801 4.972 4.170 0.002 0.000 0.301 22 I C 0.358 176.484 176.117 0.016 0.000 0.992 22 I CA -0.822 60.495 61.300 0.028 0.000 1.162 22 I CB 2.023 40.039 38.000 0.027 0.000 1.332 22 I HN 0.538 nan 8.210 nan 0.000 0.458 23 G N 6.483 115.291 108.800 0.013 0.000 2.319 23 G HA2 0.650 4.611 3.960 0.002 0.000 0.308 23 G HA3 0.650 4.611 3.960 0.002 0.000 0.308 23 G C -0.691 174.210 174.900 0.003 0.000 1.117 23 G CA -0.633 44.470 45.100 0.005 0.000 0.903 23 G HN 0.620 nan 8.290 nan 0.000 0.436 24 I N 2.069 122.638 120.570 -0.003 0.000 2.389 24 I HA 0.199 4.370 4.170 0.002 0.000 0.288 24 I C -0.969 175.140 176.117 -0.014 0.000 0.999 24 I CA -0.838 60.459 61.300 -0.004 0.000 1.129 24 I CB 2.288 40.286 38.000 -0.004 0.000 1.288 24 I HN 0.340 nan 8.210 nan 0.000 0.444 25 D N 7.273 127.668 120.400 -0.008 0.000 2.456 25 D HA 0.183 4.824 4.640 0.002 0.000 0.219 25 D C -0.800 175.480 176.300 -0.032 0.000 1.126 25 D CA -0.451 53.534 54.000 -0.025 0.000 0.890 25 D CB 1.052 41.849 40.800 -0.004 0.000 1.025 25 D HN 0.259 nan 8.370 nan 0.000 0.511 26 L N 4.772 125.965 121.223 -0.049 0.000 2.375 26 L HA 0.533 4.874 4.340 0.002 0.000 0.276 26 L C 0.437 177.261 176.870 -0.076 0.000 1.162 26 L CA -0.192 54.622 54.840 -0.042 0.000 0.991 26 L CB 0.351 42.394 42.059 -0.026 0.000 1.315 26 L HN 0.377 nan 8.230 nan 0.000 0.431 27 G N 2.019 110.763 108.800 -0.093 0.000 2.476 27 G HA2 0.347 4.308 3.960 0.002 0.000 0.286 27 G HA3 0.347 4.308 3.960 0.002 0.000 0.286 27 G C 0.616 175.450 174.900 -0.110 0.000 1.177 27 G CA 0.067 45.069 45.100 -0.163 0.000 0.870 27 G HN 0.568 nan 8.290 nan 0.000 0.528 28 T N 0.190 114.679 114.554 -0.107 0.000 2.652 28 T HA -0.190 4.161 4.350 0.002 0.000 0.267 28 T C 2.683 177.399 174.700 0.027 0.000 1.039 28 T CA 2.439 64.531 62.100 -0.013 0.000 1.153 28 T CB -0.319 68.556 68.868 0.011 0.000 0.863 28 T HN 0.744 nan 8.240 nan 0.000 0.428 29 T N -0.552 113.997 114.554 -0.007 0.000 3.034 29 T HA 0.203 4.555 4.350 0.002 0.000 0.248 29 T C 0.269 175.118 174.700 0.248 0.000 1.040 29 T CA -0.282 61.913 62.100 0.160 0.000 1.107 29 T CB -0.166 68.833 68.868 0.218 0.000 0.932 29 T HN 0.586 nan 8.240 nan 0.000 0.474 30 Y N -0.345 120.013 120.300 0.097 0.000 2.571 30 Y HA 0.821 5.372 4.550 0.002 0.000 0.341 30 Y C -0.978 174.947 175.900 0.043 0.000 1.076 30 Y CA -1.555 56.587 58.100 0.070 0.000 1.029 30 Y CB 1.383 39.873 38.460 0.051 0.000 1.308 30 Y HN -0.098 nan 8.280 nan 0.000 0.461 31 S N 1.346 117.155 115.700 0.181 0.000 2.532 31 S HA 0.716 5.187 4.470 0.002 0.000 0.301 31 S C -1.388 173.283 174.600 0.118 0.000 1.083 31 S CA -0.633 57.622 58.200 0.091 0.000 1.025 31 S CB 1.711 64.939 63.200 0.048 0.000 1.056 31 S HN 0.948 nan 8.310 nan 0.000 0.494 32 C N 2.553 121.900 119.300 0.077 0.000 2.783 32 C HA 0.845 5.306 4.460 0.002 0.000 0.312 32 C C -0.862 174.144 174.990 0.026 0.000 1.182 32 C CA -0.306 58.750 59.018 0.063 0.000 1.432 32 C CB 0.703 28.503 27.740 0.100 0.000 1.933 32 C HN 0.753 nan 8.230 nan 0.000 0.473 33 V N 5.226 125.141 119.914 0.001 0.000 2.709 33 V HA 0.962 5.083 4.120 0.002 0.000 0.308 33 V C 0.068 176.142 176.094 -0.033 0.000 1.062 33 V CA 0.712 63.005 62.300 -0.012 0.000 0.901 33 V CB 1.762 33.577 31.823 -0.013 0.000 1.003 33 V HN 1.294 nan 8.190 nan 0.000 0.425 34 G N 4.312 113.100 108.800 -0.021 0.000 2.533 34 G HA2 0.712 4.674 3.960 0.002 0.000 0.304 34 G HA3 0.712 4.674 3.960 0.002 0.000 0.304 34 G C -1.632 173.260 174.900 -0.014 0.000 1.263 34 G CA -0.664 44.413 45.100 -0.038 0.000 0.964 34 G HN 1.031 nan 8.290 nan 0.000 0.479 35 V N 0.763 120.670 119.914 -0.011 0.000 2.638 35 V HA 0.467 4.588 4.120 0.002 0.000 0.306 35 V C -0.792 175.321 176.094 0.031 0.000 1.052 35 V CA -1.047 61.277 62.300 0.040 0.000 0.885 35 V CB 2.091 33.959 31.823 0.075 0.000 0.999 35 V HN 0.807 nan 8.190 nan 0.000 0.424 36 W N 6.609 127.855 121.300 -0.090 0.000 2.322 36 W HA 0.724 5.386 4.660 0.002 0.000 0.307 36 W C -0.430 176.057 176.519 -0.053 0.000 1.220 36 W CA -0.375 56.907 57.345 -0.105 0.000 1.210 36 W CB 1.325 30.724 29.460 -0.102 0.000 1.223 36 W HN 0.837 nan 8.180 nan 0.000 0.511 37 R N 2.248 122.356 120.500 -0.653 0.000 2.644 37 R HA 0.316 4.657 4.340 0.002 0.000 0.257 37 R C 0.275 176.248 176.300 -0.544 0.000 1.082 37 R CA -0.239 55.603 56.100 -0.429 0.000 0.927 37 R CB -0.225 29.976 30.300 -0.165 0.000 1.258 37 R HN 0.677 nan 8.270 nan 0.000 0.459 38 N N 0.794 119.284 118.700 -0.350 0.000 2.725 38 N HA -0.226 4.515 4.740 0.002 0.000 0.251 38 N C 0.607 175.904 175.510 -0.354 0.000 1.031 38 N CA 1.673 54.567 53.050 -0.260 0.000 0.720 38 N CB -1.637 36.744 38.487 -0.176 0.000 0.930 38 N HN 1.055 nan 8.380 nan 0.000 0.543 39 D N -2.796 117.316 120.400 -0.480 0.000 2.978 39 D HA -0.166 4.475 4.640 0.002 0.000 0.205 39 D C 0.357 176.163 176.300 -0.823 0.000 1.093 39 D CA 3.318 57.071 54.000 -0.412 0.000 1.006 39 D CB -1.430 39.329 40.800 -0.069 0.000 1.116 39 D HN 1.951 nan 8.370 nan 0.000 0.419 40 T N -4.223 109.643 114.554 -1.147 0.000 2.804 40 T HA 0.715 5.066 4.350 0.002 0.000 0.290 40 T C -0.198 173.979 174.700 -0.871 0.000 1.099 40 T CA -0.728 60.905 62.100 -0.778 0.000 1.011 40 T CB 2.075 70.744 68.868 -0.331 0.000 1.291 40 T HN -0.070 nan 8.240 nan 0.000 0.523 41 V N 1.716 121.318 119.914 -0.520 0.000 2.370 41 V HA 0.410 4.531 4.120 0.002 0.000 0.283 41 V C -0.805 175.139 176.094 -0.249 0.000 1.023 41 V CA -0.628 61.401 62.300 -0.452 0.000 0.857 41 V CB 1.242 32.533 31.823 -0.887 0.000 0.985 41 V HN 0.851 nan 8.190 nan 0.000 0.443 42 D N 4.686 124.990 120.400 -0.160 0.000 2.274 42 D HA 0.372 5.013 4.640 0.002 0.000 0.239 42 D C -0.109 176.128 176.300 -0.105 0.000 1.104 42 D CA -0.286 53.668 54.000 -0.077 0.000 0.840 42 D CB 1.439 42.265 40.800 0.044 0.000 1.100 42 D HN 0.182 nan 8.370 nan 0.000 0.477 43 I N 3.012 123.514 120.570 -0.114 0.000 2.396 43 I HA 0.058 4.229 4.170 0.002 0.000 0.289 43 I C 0.418 176.373 176.117 -0.269 0.000 1.056 43 I CA -0.525 60.698 61.300 -0.128 0.000 1.365 43 I CB 0.697 38.664 38.000 -0.056 0.000 1.407 43 I HN 0.024 nan 8.210 nan 0.000 0.509 44 V N 9.893 129.623 119.914 -0.307 0.000 2.485 44 V HA 0.094 4.215 4.120 0.002 0.000 0.287 44 V C -1.797 174.088 176.094 -0.348 0.000 1.022 44 V CA -0.993 61.005 62.300 -0.503 0.000 1.067 44 V CB 0.202 31.837 31.823 -0.314 0.000 0.967 44 V HN 0.622 nan 8.190 nan 0.000 0.479 45 P HA 0.257 nan 4.420 nan 0.000 0.284 45 P C -0.635 176.598 177.300 -0.112 0.000 1.253 45 P CA -0.551 62.437 63.100 -0.186 0.000 0.800 45 P CB 0.940 32.556 31.700 -0.138 0.000 0.961 46 N N 1.021 119.681 118.700 -0.066 0.000 2.374 46 N HA -0.005 4.737 4.740 0.002 0.000 0.284 46 N C 0.703 176.201 175.510 -0.019 0.000 1.280 46 N CA -0.070 52.958 53.050 -0.036 0.000 0.963 46 N CB -0.704 37.765 38.487 -0.030 0.000 1.141 46 N HN 0.248 nan 8.380 nan 0.000 0.565 47 D N -1.639 118.755 120.400 -0.010 0.000 2.218 47 D HA -0.125 4.516 4.640 0.002 0.000 0.204 47 D C 1.078 177.374 176.300 -0.008 0.000 0.976 47 D CA 1.209 55.208 54.000 -0.003 0.000 0.853 47 D CB 0.080 40.880 40.800 0.000 0.000 0.939 47 D HN 0.568 nan 8.370 nan 0.000 0.481 48 Q N -1.301 118.488 119.800 -0.017 0.000 2.451 48 Q HA 0.278 4.620 4.340 0.002 0.000 0.206 48 Q C 1.437 177.424 176.000 -0.021 0.000 0.947 48 Q CA 0.661 56.452 55.803 -0.020 0.000 0.937 48 Q CB 0.718 29.439 28.738 -0.028 0.000 1.025 48 Q HN 0.281 nan 8.270 nan 0.000 0.511 49 G N 0.160 108.946 108.800 -0.023 0.000 2.175 49 G HA2 -0.227 3.734 3.960 0.002 0.000 0.244 49 G HA3 -0.227 3.734 3.960 0.002 0.000 0.244 49 G C -0.255 174.621 174.900 -0.040 0.000 0.982 49 G CA -0.237 44.847 45.100 -0.026 0.000 0.641 49 G HN 0.265 nan 8.290 nan 0.000 0.527 50 N N 0.224 118.898 118.700 -0.045 0.000 2.520 50 N HA 0.336 5.077 4.740 0.002 0.000 0.273 50 N C 1.325 176.800 175.510 -0.058 0.000 1.155 50 N CA -0.205 52.814 53.050 -0.052 0.000 0.967 50 N CB 0.841 39.296 38.487 -0.054 0.000 1.092 50 N HN 0.344 nan 8.380 nan 0.000 0.457 51 R N -0.242 120.223 120.500 -0.059 0.000 2.236 51 R HA -0.002 4.339 4.340 0.002 0.000 0.208 51 R C 0.479 176.760 176.300 -0.030 0.000 1.036 51 R CA 0.662 56.728 56.100 -0.057 0.000 1.001 51 R CB 0.127 30.398 30.300 -0.048 0.000 0.896 51 R HN 0.668 nan 8.270 nan 0.000 0.464 52 T N -2.411 112.125 114.554 -0.031 0.000 2.907 52 T HA 0.451 4.802 4.350 0.002 0.000 0.292 52 T C -0.343 174.361 174.700 0.007 0.000 1.043 52 T CA -0.711 61.397 62.100 0.014 0.000 1.003 52 T CB 2.783 71.641 68.868 -0.017 0.000 1.084 52 T HN -0.241 nan 8.240 nan 0.000 0.483 53 T N 3.802 118.395 114.554 0.066 0.000 2.841 53 T HA 0.555 4.907 4.350 0.002 0.000 0.285 53 T C -2.863 171.907 174.700 0.116 0.000 0.991 53 T CA -1.205 60.926 62.100 0.051 0.000 0.966 53 T CB 1.602 70.487 68.868 0.029 0.000 0.962 53 T HN 0.453 nan 8.240 nan 0.000 0.438 54 P HA 0.113 nan 4.420 nan 0.000 0.264 54 P C -0.207 177.246 177.300 0.254 0.000 1.183 54 P CA -0.096 63.116 63.100 0.187 0.000 0.763 54 P CB 0.300 32.003 31.700 0.006 0.000 0.807 55 S N 2.391 118.275 115.700 0.308 0.000 4.069 55 S HA 0.183 4.654 4.470 0.002 0.000 0.192 55 S C -0.453 174.222 174.600 0.126 0.000 1.441 55 S CA 0.148 58.443 58.200 0.159 0.000 0.994 55 S CB -1.256 61.989 63.200 0.075 0.000 1.456 55 S HN 0.318 nan 8.310 nan 0.000 0.458 56 Y N -0.005 120.282 120.300 -0.022 0.000 2.446 56 Y HA 0.597 5.148 4.550 0.002 0.000 0.345 56 Y C -0.094 175.720 175.900 -0.143 0.000 0.984 56 Y CA -0.988 57.085 58.100 -0.044 0.000 1.058 56 Y CB 1.627 40.071 38.460 -0.026 0.000 1.220 56 Y HN 0.016 nan 8.280 nan 0.000 0.455 57 V N 2.529 122.374 119.914 -0.116 0.000 2.686 57 V HA 0.879 5.000 4.120 0.002 0.000 0.306 57 V C -0.769 175.053 176.094 -0.454 0.000 1.065 57 V CA -0.916 61.171 62.300 -0.354 0.000 0.894 57 V CB 1.643 33.178 31.823 -0.480 0.000 1.004 57 V HN 0.851 nan 8.190 nan 0.000 0.424 58 A N 4.065 126.538 122.820 -0.579 0.000 2.401 58 A HA 0.981 5.302 4.320 0.002 0.000 0.310 58 A C -1.451 175.685 177.584 -0.747 0.000 1.075 58 A CA -0.410 51.359 52.037 -0.448 0.000 0.746 58 A CB 1.280 20.189 19.000 -0.151 0.000 1.277 58 A HN 0.625 nan 8.150 nan 0.000 0.425 59 F N 0.932 120.811 119.950 -0.119 0.000 2.493 59 F HA 0.619 5.148 4.527 0.002 0.000 0.329 59 F C 0.913 176.761 175.800 0.079 0.000 1.126 59 F CA -0.143 57.784 58.000 -0.121 0.000 0.937 59 F CB 2.645 41.491 39.000 -0.256 0.000 1.146 59 F HN 0.731 nan 8.300 nan 0.000 0.442 60 T N -1.643 113.106 114.554 0.325 0.000 2.807 60 T HA 0.407 4.758 4.350 0.002 0.000 0.277 60 T C 0.662 175.527 174.700 0.275 0.000 1.006 60 T CA -0.595 61.650 62.100 0.242 0.000 1.006 60 T CB 1.425 70.380 68.868 0.145 0.000 1.274 60 T HN 0.458 nan 8.240 nan 0.000 0.569 61 E N 0.128 120.428 120.200 0.166 0.000 2.347 61 E HA 0.059 4.410 4.350 0.002 0.000 0.196 61 E C 1.728 178.378 176.600 0.084 0.000 1.008 61 E CA 1.489 57.956 56.400 0.113 0.000 0.852 61 E CB -0.072 29.673 29.700 0.075 0.000 0.783 61 E HN 0.855 nan 8.360 nan 0.000 0.505 62 T N -3.174 111.443 114.554 0.105 0.000 2.969 62 T HA 0.153 4.505 4.350 0.002 0.000 0.258 62 T C 0.333 175.097 174.700 0.107 0.000 0.962 62 T CA -0.278 61.866 62.100 0.074 0.000 0.903 62 T CB 0.180 69.081 68.868 0.055 0.000 1.177 62 T HN 0.221 nan 8.240 nan 0.000 0.511 63 E N 0.616 120.930 120.200 0.190 0.000 2.447 63 E HA 0.549 4.900 4.350 0.002 0.000 0.279 63 E C -1.385 175.406 176.600 0.317 0.000 1.053 63 E CA -1.387 55.148 56.400 0.225 0.000 0.840 63 E CB 1.262 31.027 29.700 0.109 0.000 1.409 63 E HN 0.158 nan 8.360 nan 0.000 0.461 64 R N 1.440 122.058 120.500 0.197 0.000 2.637 64 R HA 0.601 4.943 4.340 0.002 0.000 0.291 64 R C -1.666 174.544 176.300 -0.150 0.000 0.963 64 R CA -0.770 55.261 56.100 -0.114 0.000 0.901 64 R CB 0.852 30.986 30.300 -0.276 0.000 1.160 64 R HN 0.583 nan 8.270 nan 0.000 0.457 65 L N 3.439 124.505 121.223 -0.261 0.000 2.381 65 L HA 0.569 4.910 4.340 0.002 0.000 0.268 65 L C -0.295 176.446 176.870 -0.214 0.000 0.997 65 L CA -0.933 53.804 54.840 -0.171 0.000 0.818 65 L CB 2.000 43.990 42.059 -0.115 0.000 1.310 65 L HN 0.439 nan 8.230 nan 0.000 0.416 66 I N 1.006 121.494 120.570 -0.136 0.000 2.646 66 I HA 0.693 4.864 4.170 0.002 0.000 0.299 66 I C 0.929 177.013 176.117 -0.056 0.000 1.036 66 I CA -0.259 60.975 61.300 -0.110 0.000 1.074 66 I CB 1.107 39.049 38.000 -0.096 0.000 1.258 66 I HN 0.808 nan 8.210 nan 0.000 0.430 67 G N 5.336 114.127 108.800 -0.015 0.000 2.591 67 G HA2 -0.294 3.667 3.960 0.002 0.000 0.298 67 G HA3 -0.294 3.667 3.960 0.002 0.000 0.298 67 G C 0.731 175.601 174.900 -0.050 0.000 1.195 67 G CA 0.611 45.711 45.100 0.000 0.000 0.989 67 G HN 0.576 nan 8.290 nan 0.000 0.551 68 D N 0.889 121.251 120.400 -0.063 0.000 2.106 68 D HA -0.079 4.563 4.640 0.002 0.000 0.191 68 D C 2.884 179.128 176.300 -0.094 0.000 0.997 68 D CA 2.502 56.447 54.000 -0.091 0.000 0.834 68 D CB -0.762 39.997 40.800 -0.069 0.000 0.956 68 D HN 0.795 nan 8.370 nan 0.000 0.448 69 A N 1.049 123.828 122.820 -0.068 0.000 1.978 69 A HA -0.080 4.241 4.320 0.002 0.000 0.220 69 A C 2.296 179.840 177.584 -0.066 0.000 1.170 69 A CA 2.299 54.300 52.037 -0.060 0.000 0.636 69 A CB -0.496 18.476 19.000 -0.047 0.000 0.810 69 A HN 0.277 nan 8.150 nan 0.000 0.448 70 A N -0.578 122.199 122.820 -0.070 0.000 1.898 70 A HA -0.050 4.271 4.320 0.002 0.000 0.214 70 A C 2.120 179.666 177.584 -0.063 0.000 1.183 70 A CA 1.669 53.677 52.037 -0.047 0.000 0.622 70 A CB -0.372 18.615 19.000 -0.022 0.000 0.824 70 A HN 0.489 nan 8.150 nan 0.000 0.444 71 K N -0.212 120.059 120.400 -0.215 0.000 2.097 71 K HA -0.180 4.142 4.320 0.002 0.000 0.205 71 K C 2.046 178.494 176.600 -0.254 0.000 1.050 71 K CA 1.403 57.402 56.287 -0.479 0.000 0.938 71 K CB -0.501 31.545 32.500 -0.755 0.000 0.718 71 K HN 0.569 nan 8.250 nan 0.000 0.442 72 N N 1.418 120.022 118.700 -0.160 0.000 2.430 72 N HA -0.205 4.536 4.740 0.002 0.000 0.186 72 N C 1.401 176.874 175.510 -0.061 0.000 1.032 72 N CA 1.681 54.671 53.050 -0.101 0.000 0.893 72 N CB -0.496 37.947 38.487 -0.074 0.000 0.957 72 N HN 0.477 nan 8.380 nan 0.000 0.442 73 Q N -1.320 118.455 119.800 -0.042 0.000 2.135 73 Q HA 0.447 4.789 4.340 0.002 0.000 0.222 73 Q C 1.176 177.194 176.000 0.030 0.000 0.808 73 Q CA 0.051 55.852 55.803 -0.003 0.000 1.049 73 Q CB -0.306 28.436 28.738 0.007 0.000 1.168 73 Q HN 0.173 nan 8.270 nan 0.000 0.483 74 V N 0.681 120.614 119.914 0.031 0.000 2.324 74 V HA -0.316 3.805 4.120 0.002 0.000 0.250 74 V C 2.085 178.236 176.094 0.096 0.000 1.060 74 V CA 2.524 64.884 62.300 0.099 0.000 1.042 74 V CB -0.605 31.293 31.823 0.125 0.000 0.650 74 V HN 0.589 nan 8.190 nan 0.000 0.450 75 A N -0.129 122.722 122.820 0.050 0.000 1.902 75 A HA -0.179 4.142 4.320 0.002 0.000 0.217 75 A C 2.464 180.080 177.584 0.052 0.000 1.181 75 A CA 2.578 54.643 52.037 0.046 0.000 0.623 75 A CB -0.841 nan 19.000 nan 0.000 0.818 75 A HN 0.691 nan 8.150 nan 0.000 0.443 76 R N -0.206 120.321 120.500 0.046 0.000 2.115 76 R HA -0.030 4.311 4.340 0.002 0.000 0.226 76 R C 1.146 177.486 176.300 0.067 0.000 1.100 76 R CA 1.653 57.782 56.100 0.048 0.000 0.980 76 R CB -1.000 29.322 30.300 0.037 0.000 0.875 76 R HN 0.599 nan 8.270 nan 0.000 0.445 77 N N -0.302 118.449 118.700 0.085 0.000 2.765 77 N HA 0.179 4.921 4.740 0.002 0.000 0.277 77 N C -2.213 173.386 175.510 0.147 0.000 1.750 77 N CA -2.181 50.933 53.050 0.107 0.000 0.827 77 N CB 1.678 40.224 38.487 0.098 0.000 1.200 77 N HN 0.070 nan 8.380 nan 0.000 0.494 78 P HA -0.099 nan 4.420 nan 0.000 0.217 78 P C 0.719 178.173 177.300 0.257 0.000 1.151 78 P CA 1.113 64.344 63.100 0.218 0.000 0.828 78 P CB 0.644 32.456 31.700 0.186 0.000 0.788 79 E N -0.280 120.042 120.200 0.204 0.000 2.153 79 E HA -0.100 4.252 4.350 0.002 0.000 0.194 79 E C 1.130 177.870 176.600 0.232 0.000 0.988 79 E CA 0.827 57.352 56.400 0.209 0.000 0.811 79 E CB -0.231 29.561 29.700 0.154 0.000 0.746 79 E HN 0.319 nan 8.360 nan 0.000 0.466 80 N N 0.043 118.869 118.700 0.210 0.000 2.204 80 N HA 0.035 4.777 4.740 0.002 0.000 0.219 80 N C -0.731 174.895 175.510 0.193 0.000 1.151 80 N CA 0.233 53.415 53.050 0.219 0.000 0.867 80 N CB 1.393 40.016 38.487 0.226 0.000 1.043 80 N HN -0.101 nan 8.380 nan 0.000 0.516 81 T N 1.342 116.003 114.554 0.179 0.000 2.753 81 T HA 0.361 4.712 4.350 0.002 0.000 0.297 81 T C 0.283 175.008 174.700 0.041 0.000 0.981 81 T CA -0.332 61.855 62.100 0.144 0.000 0.956 81 T CB 1.932 70.956 68.868 0.260 0.000 0.936 81 T HN -0.250 nan 8.240 nan 0.000 0.463 82 V N 5.846 125.614 119.914 -0.244 0.000 2.472 82 V HA 0.781 4.902 4.120 0.002 0.000 0.290 82 V C -0.307 175.437 176.094 -0.583 0.000 1.037 82 V CA -0.706 61.118 62.300 -0.794 0.000 0.908 82 V CB 0.472 31.843 31.823 -0.752 0.000 0.985 82 V HN 0.874 nan 8.190 nan 0.000 0.454 83 F N 0.461 119.906 119.950 -0.842 0.000 2.745 83 F HA 0.704 5.232 4.527 0.002 0.000 0.316 83 F C -0.019 175.492 175.800 -0.481 0.000 1.155 83 F CA -1.262 56.279 58.000 -0.765 0.000 0.937 83 F CB 1.127 39.392 39.000 -1.225 0.000 1.361 83 F HN 0.397 nan 8.300 nan 0.000 0.472 84 D N -0.070 120.273 120.400 -0.095 0.000 2.945 84 D HA -0.195 4.446 4.640 0.002 0.000 0.225 84 D C 1.272 177.498 176.300 -0.122 0.000 1.158 84 D CA 1.072 55.086 54.000 0.024 0.000 0.805 84 D CB -1.144 39.829 40.800 0.288 0.000 1.098 84 D HN 0.938 nan 8.370 nan 0.000 0.426 85 A N -0.067 122.626 122.820 -0.211 0.000 2.070 85 A HA -0.181 4.141 4.320 0.002 0.000 0.220 85 A C 2.064 179.642 177.584 -0.010 0.000 1.159 85 A CA 1.875 53.808 52.037 -0.175 0.000 0.656 85 A CB -0.198 18.686 19.000 -0.194 0.000 0.800 85 A HN 0.313 nan 8.150 nan 0.000 0.453 86 K N -0.154 120.279 120.400 0.054 0.000 2.209 86 K HA -0.097 4.224 4.320 0.002 0.000 0.204 86 K C 1.955 178.697 176.600 0.237 0.000 1.048 86 K CA 1.131 57.515 56.287 0.161 0.000 0.940 86 K CB -0.099 32.486 32.500 0.140 0.000 0.729 86 K HN 0.489 nan 8.250 nan 0.000 0.451 87 R N -0.343 120.299 120.500 0.236 0.000 2.236 87 R HA -0.022 4.319 4.340 0.002 0.000 0.208 87 R C 1.614 178.077 176.300 0.270 0.000 1.036 87 R CA 0.355 56.636 56.100 0.302 0.000 1.001 87 R CB 0.093 30.663 30.300 0.450 0.000 0.896 87 R HN 0.112 nan 8.270 nan 0.000 0.464 88 L N 0.389 121.737 121.223 0.207 0.000 2.425 88 L HA 0.248 4.589 4.340 0.002 0.000 0.215 88 L C 0.772 177.687 176.870 0.075 0.000 1.065 88 L CA 0.298 55.239 54.840 0.168 0.000 0.842 88 L CB 0.217 42.353 42.059 0.128 0.000 1.033 88 L HN 0.021 nan 8.230 nan 0.000 0.474 89 I N 0.586 121.177 120.570 0.036 0.000 2.821 89 I HA 0.076 4.248 4.170 0.002 0.000 0.294 89 I C 1.390 177.438 176.117 -0.116 0.000 1.210 89 I CA 1.222 62.511 61.300 -0.018 0.000 1.430 89 I CB 0.113 38.120 38.000 0.012 0.000 1.356 89 I HN 0.576 nan 8.210 nan 0.000 0.563 90 G N 5.898 114.645 108.800 -0.088 0.000 2.166 90 G HA2 -0.306 3.655 3.960 0.002 0.000 0.260 90 G HA3 -0.306 3.655 3.960 0.002 0.000 0.260 90 G C 0.446 175.290 174.900 -0.093 0.000 0.986 90 G CA 0.187 45.218 45.100 -0.116 0.000 0.683 90 G HN 0.652 nan 8.290 nan 0.000 0.527 91 R N -0.431 120.042 120.500 -0.045 0.000 2.691 91 R HA 0.660 5.001 4.340 0.002 0.000 0.259 91 R C 0.206 176.528 176.300 0.035 0.000 1.048 91 R CA -0.705 55.388 56.100 -0.012 0.000 1.086 91 R CB 0.966 31.271 30.300 0.008 0.000 1.166 91 R HN 0.156 nan 8.270 nan 0.000 0.526 92 K N 0.659 121.084 120.400 0.042 0.000 2.118 92 K HA 0.151 4.472 4.320 0.002 0.000 0.254 92 K C 0.503 177.172 176.600 0.115 0.000 0.961 92 K CA -0.438 55.900 56.287 0.084 0.000 0.876 92 K CB 0.991 33.528 32.500 0.062 0.000 1.077 92 K HN 0.379 nan 8.250 nan 0.000 0.440 93 F N 2.173 122.144 119.950 0.036 0.000 2.120 93 F HA -0.253 4.276 4.527 0.003 0.000 0.300 93 F C 1.288 177.101 175.800 0.023 0.000 1.095 93 F CA 1.930 59.955 58.000 0.041 0.000 1.249 93 F CB 0.227 39.251 39.000 0.040 0.000 0.995 93 F HN 0.619 nan 8.300 nan 0.000 0.480 94 D N 0.145 120.578 120.400 0.055 0.000 2.371 94 D HA -0.066 4.575 4.640 0.002 0.000 0.221 94 D C 0.050 176.304 176.300 -0.078 0.000 0.986 94 D CA 0.522 54.507 54.000 -0.025 0.000 0.899 94 D CB -0.581 40.260 40.800 0.068 0.000 0.902 94 D HN 0.305 nan 8.370 nan 0.000 0.530 95 D N 0.988 121.344 120.400 -0.072 0.000 2.455 95 D HA -0.067 4.575 4.640 0.002 0.000 0.241 95 D C 1.450 177.689 176.300 -0.101 0.000 1.138 95 D CA 0.099 54.062 54.000 -0.062 0.000 0.877 95 D CB 1.056 41.835 40.800 -0.035 0.000 1.187 95 D HN 0.067 nan 8.370 nan 0.000 0.451 96 Q N 2.521 122.273 119.800 -0.079 0.000 2.077 96 Q HA -0.277 4.064 4.340 0.002 0.000 0.206 96 Q C 1.605 177.542 176.000 -0.104 0.000 0.989 96 Q CA 1.967 57.716 55.803 -0.090 0.000 0.853 96 Q CB -0.023 28.677 28.738 -0.062 0.000 0.907 96 Q HN 0.569 nan 8.270 nan 0.000 0.418 97 A N -0.055 122.724 122.820 -0.069 0.000 1.972 97 A HA -0.101 4.220 4.320 0.002 0.000 0.219 97 A C 2.193 179.719 177.584 -0.097 0.000 1.169 97 A CA 1.415 53.422 52.037 -0.050 0.000 0.635 97 A CB -0.535 18.469 19.000 0.006 0.000 0.810 97 A HN 0.317 nan 8.150 nan 0.000 0.446 98 V N -0.181 119.670 119.914 -0.105 0.000 2.270 98 V HA -0.232 3.889 4.120 0.002 0.000 0.245 98 V C 2.717 178.640 176.094 -0.286 0.000 1.043 98 V CA 1.949 64.169 62.300 -0.134 0.000 1.014 98 V CB -0.720 31.047 31.823 -0.093 0.000 0.645 98 V HN 0.515 nan 8.190 nan 0.000 0.447 99 Q N -0.281 119.331 119.800 -0.314 0.000 2.124 99 Q HA -0.174 4.167 4.340 0.002 0.000 0.202 99 Q C 2.572 178.360 176.000 -0.354 0.000 0.977 99 Q CA 2.037 57.631 55.803 -0.348 0.000 0.850 99 Q CB -0.742 27.822 28.738 -0.291 0.000 0.901 99 Q HN 0.636 nan 8.270 nan 0.000 0.429 100 S N 0.728 116.232 115.700 -0.327 0.000 2.355 100 S HA -0.141 4.330 4.470 0.002 0.000 0.222 100 S C 1.374 175.604 174.600 -0.616 0.000 1.031 100 S CA 1.285 59.257 58.200 -0.380 0.000 0.993 100 S CB -0.035 63.014 63.200 -0.251 0.000 0.859 100 S HN 0.221 nan 8.310 nan 0.000 0.453 101 D N 1.084 121.118 120.400 -0.610 0.000 2.117 101 D HA -0.071 4.570 4.640 0.002 0.000 0.197 101 D C 1.971 177.359 176.300 -1.520 0.000 0.987 101 D CA 1.109 54.522 54.000 -0.978 0.000 0.829 101 D CB -0.402 39.843 40.800 -0.925 0.000 0.961 101 D HN 0.439 nan 8.370 nan 0.000 0.460 102 M N 0.397 119.360 119.600 -1.062 0.000 2.195 102 M HA -0.167 4.314 4.480 0.002 0.000 0.260 102 M C 2.111 178.103 176.300 -0.513 0.000 1.066 102 M CA 1.719 56.649 55.300 -0.616 0.000 1.089 102 M CB -0.370 32.057 32.600 -0.289 0.000 1.377 102 M HN 0.117 nan 8.290 nan 0.000 0.411 103 T N -3.329 110.848 114.554 -0.628 0.000 3.007 103 T HA -0.143 4.208 4.350 0.002 0.000 0.270 103 T C 0.887 175.329 174.700 -0.429 0.000 1.107 103 T CA 1.219 63.013 62.100 -0.510 0.000 1.118 103 T CB -0.677 67.871 68.868 -0.532 0.000 0.889 103 T HN 0.591 nan 8.240 nan 0.000 0.506 104 H N -1.463 117.399 119.070 -0.346 0.000 2.594 104 H HA 0.309 4.866 4.556 0.002 0.000 0.279 104 H C -0.493 174.785 175.328 -0.082 0.000 1.042 104 H CA -1.050 54.869 56.048 -0.214 0.000 1.177 104 H CB 0.290 29.919 29.762 -0.221 0.000 1.524 104 H HN 0.286 nan 8.280 nan 0.000 0.537 105 W N 1.854 123.038 121.300 -0.194 0.000 2.429 105 W HA 0.264 4.926 4.660 0.003 0.000 0.314 105 W C -2.038 174.241 176.519 -0.399 0.000 1.062 105 W CA -3.192 53.847 57.345 -0.509 0.000 1.211 105 W CB 1.021 29.730 29.460 -1.251 0.000 1.305 105 W HN 0.031 nan 8.180 nan 0.000 0.476 106 P HA -0.037 nan 4.420 nan 0.000 0.231 106 P C 0.065 177.425 177.300 0.100 0.000 1.168 106 P CA 0.638 63.804 63.100 0.111 0.000 0.779 106 P CB 0.016 31.861 31.700 0.242 0.000 0.844 107 F N -0.716 119.300 119.950 0.109 0.000 2.371 107 F HA 0.504 5.032 4.527 0.002 0.000 0.329 107 F C 0.544 176.389 175.800 0.076 0.000 1.107 107 F CA -2.043 55.985 58.000 0.047 0.000 1.137 107 F CB 0.450 39.413 39.000 -0.062 0.000 1.214 107 F HN -0.405 nan 8.300 nan 0.000 0.536 108 K N 2.212 122.760 120.400 0.247 0.000 2.339 108 K HA 0.496 4.817 4.320 0.002 0.000 0.286 108 K C -1.499 175.241 176.600 0.233 0.000 1.050 108 K CA -0.443 55.950 56.287 0.177 0.000 0.956 108 K CB 0.829 33.403 32.500 0.124 0.000 0.990 108 K HN 0.706 nan 8.250 nan 0.000 0.475 109 V N 5.866 125.921 119.914 0.235 0.000 2.444 109 V HA 0.324 4.445 4.120 0.002 0.000 0.294 109 V C -0.330 175.960 176.094 0.327 0.000 1.022 109 V CA -0.863 61.620 62.300 0.305 0.000 0.850 109 V CB 1.313 33.377 31.823 0.401 0.000 0.992 109 V HN 0.643 nan 8.190 nan 0.000 0.426 110 V N 2.195 122.204 119.914 0.158 0.000 3.046 110 V HA 0.678 4.799 4.120 0.002 0.000 0.316 110 V C -0.082 175.672 176.094 -0.566 0.000 1.104 110 V CA -1.248 60.975 62.300 -0.128 0.000 1.006 110 V CB 1.919 33.671 31.823 -0.118 0.000 1.058 110 V HN 0.830 nan 8.190 nan 0.000 0.440 111 R N 1.050 120.852 120.500 -1.165 0.000 2.347 111 R HA 0.549 4.890 4.340 0.002 0.000 0.304 111 R C 0.279 176.337 176.300 -0.404 0.000 1.072 111 R CA 0.492 55.939 56.100 -1.087 0.000 0.980 111 R CB 0.664 30.332 30.300 -1.054 0.000 0.986 111 R HN 1.181 nan 8.270 nan 0.000 0.448 112 G N 4.242 112.920 108.800 -0.205 0.000 2.552 112 G HA2 0.453 4.414 3.960 0.002 0.000 0.318 112 G HA3 0.453 4.414 3.960 0.002 0.000 0.318 112 G C -2.579 172.298 174.900 -0.039 0.000 1.240 112 G CA -1.385 43.665 45.100 -0.083 0.000 1.002 112 G HN 0.436 nan 8.290 nan 0.000 0.493 113 P HA 0.313 nan 4.420 nan 0.000 0.267 113 P C 0.359 177.669 177.300 0.016 0.000 1.200 113 P CA 1.211 64.310 63.100 -0.001 0.000 0.772 113 P CB 0.596 32.298 31.700 0.004 0.000 0.855 114 K N 1.654 122.059 120.400 0.009 0.000 3.230 114 K HA -0.246 4.076 4.320 0.002 0.000 0.285 114 K C 0.428 177.045 176.600 0.029 0.000 1.196 114 K CA 1.543 57.838 56.287 0.013 0.000 0.838 114 K CB -3.096 29.407 32.500 0.005 0.000 1.262 114 K HN 0.738 nan 8.250 nan 0.000 0.492 115 D N -1.359 119.062 120.400 0.035 0.000 2.708 115 D HA -0.155 4.486 4.640 0.002 0.000 0.236 115 D C 0.029 176.402 176.300 0.122 0.000 1.146 115 D CA 1.869 55.913 54.000 0.073 0.000 0.662 115 D CB -0.683 40.174 40.800 0.095 0.000 1.059 115 D HN 0.946 nan 8.370 nan 0.000 0.428 116 K N 0.533 120.994 120.400 0.103 0.000 2.201 116 K HA 0.368 4.690 4.320 0.002 0.000 0.278 116 K C -2.538 174.183 176.600 0.202 0.000 1.027 116 K CA -2.119 54.257 56.287 0.147 0.000 0.909 116 K CB 1.036 33.613 32.500 0.128 0.000 1.062 116 K HN -0.159 nan 8.250 nan 0.000 0.465 117 P HA 0.073 nan 4.420 nan 0.000 0.271 117 P C -0.795 176.632 177.300 0.212 0.000 1.220 117 P CA 0.248 63.547 63.100 0.332 0.000 0.768 117 P CB 0.436 32.342 31.700 0.343 0.000 0.848 118 I N 4.527 125.166 120.570 0.115 0.000 2.362 118 I HA 0.317 4.488 4.170 0.002 0.000 0.289 118 I C 0.358 176.502 176.117 0.045 0.000 0.994 118 I CA -0.865 60.430 61.300 -0.008 0.000 1.158 118 I CB 1.184 39.111 38.000 -0.122 0.000 1.315 118 I HN 0.140 nan 8.210 nan 0.000 0.451 119 I N 5.296 125.890 120.570 0.041 0.000 2.396 119 I HA 0.097 4.268 4.170 0.002 0.000 0.289 119 I C 0.524 176.663 176.117 0.036 0.000 1.056 119 I CA 0.313 61.659 61.300 0.076 0.000 1.365 119 I CB 1.069 39.080 38.000 0.018 0.000 1.407 119 I HN 0.482 nan 8.210 nan 0.000 0.509 120 S N 7.005 122.737 115.700 0.053 0.000 2.456 120 S HA 0.728 5.199 4.470 0.002 0.000 0.316 120 S C -0.433 174.192 174.600 0.041 0.000 1.089 120 S CA -0.591 57.612 58.200 0.004 0.000 1.101 120 S CB 0.717 63.916 63.200 -0.002 0.000 0.995 120 S HN 0.451 nan 8.310 nan 0.000 0.468 121 V N 2.685 122.599 119.914 -0.000 0.000 3.158 121 V HA 0.708 4.830 4.120 0.002 0.000 0.311 121 V C -0.726 175.383 176.094 0.026 0.000 1.181 121 V CA -1.205 61.114 62.300 0.032 0.000 1.054 121 V CB 1.887 33.715 31.823 0.007 0.000 1.085 121 V HN 0.772 nan 8.190 nan 0.000 0.446 122 N N 1.113 119.867 118.700 0.089 0.000 2.408 122 N HA 0.490 5.231 4.740 0.002 0.000 0.280 122 N C -2.104 173.544 175.510 0.229 0.000 1.002 122 N CA -0.123 52.996 53.050 0.115 0.000 0.907 122 N CB 1.771 40.322 38.487 0.107 0.000 1.161 122 N HN 0.857 nan 8.380 nan 0.000 0.488 123 Y N 3.001 123.323 120.300 0.036 0.000 2.361 123 Y HA 0.248 4.800 4.550 0.002 0.000 0.328 123 Y C -0.042 175.900 175.900 0.070 0.000 1.044 123 Y CA -1.055 57.104 58.100 0.099 0.000 1.085 123 Y CB 0.484 38.973 38.460 0.049 0.000 1.194 123 Y HN 0.503 nan 8.280 nan 0.000 0.438 124 L N 6.254 127.503 121.223 0.043 0.000 3.660 124 L HA -0.267 4.074 4.340 0.002 0.000 0.440 124 L C 1.129 177.972 176.870 -0.045 0.000 1.262 124 L CA 1.106 55.883 54.840 -0.106 0.000 0.837 124 L CB -1.688 40.164 42.059 -0.345 0.000 1.689 124 L HN 1.158 nan 8.230 nan 0.000 0.890 125 G N -2.507 106.306 108.800 0.021 0.000 2.166 125 G HA2 -0.066 3.895 3.960 0.002 0.000 0.260 125 G HA3 -0.066 3.895 3.960 0.002 0.000 0.260 125 G C 0.024 174.928 174.900 0.006 0.000 0.986 125 G CA 1.220 46.330 45.100 0.018 0.000 0.683 125 G HN 1.215 nan 8.290 nan 0.000 0.527 126 E N -0.099 120.102 120.200 0.002 0.000 2.369 126 E HA 0.763 5.114 4.350 0.002 0.000 0.270 126 E C -0.167 176.431 176.600 -0.003 0.000 0.909 126 E CA -0.907 55.485 56.400 -0.013 0.000 0.775 126 E CB 1.055 30.729 29.700 -0.044 0.000 1.270 126 E HN 0.213 nan 8.360 nan 0.000 0.445 127 K N 1.025 121.410 120.400 -0.024 0.000 2.368 127 K HA 0.351 4.672 4.320 0.002 0.000 0.282 127 K C -0.646 175.899 176.600 -0.091 0.000 1.035 127 K CA -0.065 56.198 56.287 -0.040 0.000 0.973 127 K CB 1.013 33.487 32.500 -0.043 0.000 0.957 127 K HN 0.537 nan 8.250 nan 0.000 0.474 128 K N 2.463 122.782 120.400 -0.135 0.000 2.422 128 K HA 0.246 4.567 4.320 0.002 0.000 0.251 128 K C -1.186 175.159 176.600 -0.426 0.000 0.933 128 K CA -0.420 55.693 56.287 -0.290 0.000 0.798 128 K CB 1.373 33.716 32.500 -0.262 0.000 1.238 128 K HN 0.411 nan 8.250 nan 0.000 0.428 129 E N 2.906 122.765 120.200 -0.568 0.000 2.183 129 E HA 0.468 4.819 4.350 0.002 0.000 0.271 129 E C -1.111 175.025 176.600 -0.773 0.000 0.919 129 E CA -0.765 55.331 56.400 -0.507 0.000 0.781 129 E CB 1.293 30.792 29.700 -0.336 0.000 1.140 129 E HN 0.327 nan 8.360 nan 0.000 0.402 130 F N 0.328 120.128 119.950 -0.251 0.000 2.576 130 F HA 0.331 4.859 4.527 0.002 0.000 0.313 130 F C 0.026 175.683 175.800 -0.238 0.000 1.078 130 F CA -0.776 57.090 58.000 -0.223 0.000 0.921 130 F CB 1.452 40.341 39.000 -0.184 0.000 1.232 130 F HN 0.440 nan 8.300 nan 0.000 0.459 131 H N 0.245 119.406 119.070 0.151 0.000 2.505 131 H HA 0.460 5.018 4.556 0.002 0.000 0.351 131 H C 0.811 176.178 175.328 0.065 0.000 1.151 131 H CA 0.105 56.202 56.048 0.081 0.000 1.339 131 H CB 1.588 31.382 29.762 0.053 0.000 1.483 131 H HN 0.805 nan 8.280 nan 0.000 0.558 132 A N 2.217 125.132 122.820 0.159 0.000 1.948 132 A HA -0.236 4.085 4.320 0.002 0.000 0.220 132 A C 2.092 179.697 177.584 0.036 0.000 1.177 132 A CA 1.904 53.969 52.037 0.047 0.000 0.636 132 A CB -0.464 18.558 19.000 0.037 0.000 0.815 132 A HN 0.924 nan 8.150 nan 0.000 0.449 133 E N 0.318 120.560 120.200 0.070 0.000 2.268 133 E HA -0.213 4.138 4.350 0.002 0.000 0.195 133 E C 1.430 178.063 176.600 0.056 0.000 0.995 133 E CA 1.394 57.822 56.400 0.047 0.000 0.836 133 E CB -0.452 29.266 29.700 0.031 0.000 0.763 133 E HN 0.777 nan 8.360 nan 0.000 0.491 134 E N 0.374 120.637 120.200 0.104 0.000 2.152 134 E HA -0.071 4.280 4.350 0.002 0.000 0.192 134 E C 2.128 178.725 176.600 -0.007 0.000 0.983 134 E CA 0.620 57.089 56.400 0.114 0.000 0.818 134 E CB 0.079 29.943 29.700 0.274 0.000 0.758 134 E HN 0.264 nan 8.360 nan 0.000 0.467 135 I N 0.824 121.349 120.570 -0.075 0.000 2.286 135 I HA -0.166 4.006 4.170 0.002 0.000 0.245 135 I C 2.192 178.238 176.117 -0.118 0.000 1.104 135 I CA 1.133 62.324 61.300 -0.181 0.000 1.397 135 I CB -0.993 36.861 38.000 -0.244 0.000 1.072 135 I HN -0.032 nan 8.210 nan 0.000 0.417 136 S N 1.172 116.833 115.700 -0.065 0.000 2.423 136 S HA -0.036 4.435 4.470 0.002 0.000 0.231 136 S C 2.215 176.802 174.600 -0.023 0.000 1.014 136 S CA 1.027 59.204 58.200 -0.037 0.000 0.965 136 S CB -0.193 63.003 63.200 -0.007 0.000 0.785 136 S HN 0.521 nan 8.310 nan 0.000 0.495 137 A N 1.682 124.494 122.820 -0.012 0.000 1.933 137 A HA -0.048 4.273 4.320 0.002 0.000 0.218 137 A C 2.105 179.683 177.584 -0.011 0.000 1.175 137 A CA 1.328 53.366 52.037 0.002 0.000 0.628 137 A CB -0.569 18.446 19.000 0.024 0.000 0.814 137 A HN 0.476 nan 8.150 nan 0.000 0.444 138 M N -0.769 118.809 119.600 -0.037 0.000 2.175 138 M HA -0.117 4.364 4.480 0.002 0.000 0.264 138 M C 2.048 178.317 176.300 -0.052 0.000 1.063 138 M CA 1.270 56.537 55.300 -0.055 0.000 1.119 138 M CB -0.375 32.157 32.600 -0.115 0.000 1.377 138 M HN 0.249 nan 8.290 nan 0.000 0.415 139 V N 0.617 120.499 119.914 -0.053 0.000 2.358 139 V HA -0.226 3.895 4.120 0.002 0.000 0.246 139 V C 2.239 178.325 176.094 -0.015 0.000 1.047 139 V CA 1.517 63.798 62.300 -0.032 0.000 1.035 139 V CB -0.614 31.193 31.823 -0.027 0.000 0.658 139 V HN 0.447 nan 8.190 nan 0.000 0.452 140 L N -0.369 120.848 121.223 -0.011 0.000 2.056 140 L HA -0.216 4.126 4.340 0.002 0.000 0.207 140 L C 2.652 179.523 176.870 0.002 0.000 1.078 140 L CA 1.811 56.650 54.840 -0.001 0.000 0.749 140 L CB -0.582 41.478 42.059 0.003 0.000 0.901 140 L HN 0.378 nan 8.230 nan 0.000 0.433 141 Q N 0.611 120.412 119.800 0.001 0.000 2.135 141 Q HA -0.292 4.050 4.340 0.002 0.000 0.204 141 Q C 2.164 178.166 176.000 0.003 0.000 0.981 141 Q CA 1.905 57.712 55.803 0.006 0.000 0.856 141 Q CB 0.082 28.825 28.738 0.008 0.000 0.902 141 Q HN 0.191 nan 8.270 nan 0.000 0.425 142 K N -0.254 120.143 120.400 -0.005 0.000 2.057 142 K HA -0.109 4.212 4.320 0.002 0.000 0.207 142 K C 1.902 178.502 176.600 -0.000 0.000 1.049 142 K CA 1.489 57.772 56.287 -0.006 0.000 0.931 142 K CB -0.019 32.471 32.500 -0.016 0.000 0.714 142 K HN 0.211 nan 8.250 nan 0.000 0.440 143 M N 0.789 120.390 119.600 0.001 0.000 2.213 143 M HA -0.104 4.377 4.480 0.002 0.000 0.263 143 M C 2.074 178.379 176.300 0.008 0.000 1.062 143 M CA 1.567 56.869 55.300 0.002 0.000 1.105 143 M CB -0.761 31.841 32.600 0.003 0.000 1.385 143 M HN 0.222 nan 8.290 nan 0.000 0.417 144 K N 0.694 121.101 120.400 0.011 0.000 2.031 144 K HA -0.134 4.187 4.320 0.002 0.000 0.205 144 K C 1.773 178.387 176.600 0.023 0.000 1.049 144 K CA 1.321 57.619 56.287 0.018 0.000 0.939 144 K CB 0.063 32.572 32.500 0.017 0.000 0.717 144 K HN 0.306 nan 8.250 nan 0.000 0.438 145 E N 0.773 120.985 120.200 0.019 0.000 2.077 145 E HA -0.195 4.156 4.350 0.002 0.000 0.193 145 E C 2.063 178.681 176.600 0.029 0.000 0.989 145 E CA 1.698 58.111 56.400 0.022 0.000 0.800 145 E CB -0.301 29.409 29.700 0.015 0.000 0.746 145 E HN 0.583 nan 8.360 nan 0.000 0.452 146 I N -1.479 119.105 120.570 0.023 0.000 2.439 146 I HA -0.137 4.035 4.170 0.002 0.000 0.251 146 I C 2.129 178.281 176.117 0.060 0.000 1.139 146 I CA 0.980 62.297 61.300 0.027 0.000 1.438 146 I CB -0.057 37.941 38.000 -0.003 0.000 1.085 146 I HN -0.144 nan 8.210 nan 0.000 0.427 147 S N 1.120 116.854 115.700 0.056 0.000 2.357 147 S HA -0.121 4.350 4.470 0.002 0.000 0.221 147 S C 1.857 176.524 174.600 0.112 0.000 1.031 147 S CA 1.506 59.764 58.200 0.096 0.000 0.982 147 S CB -0.302 62.934 63.200 0.060 0.000 0.853 147 S HN 0.557 nan 8.310 nan 0.000 0.458 148 E N 1.455 121.696 120.200 0.068 0.000 2.058 148 E HA -0.138 4.214 4.350 0.002 0.000 0.194 148 E C 2.368 179.000 176.600 0.052 0.000 0.997 148 E CA 1.102 57.532 56.400 0.050 0.000 0.801 148 E CB -0.277 29.444 29.700 0.034 0.000 0.746 148 E HN 0.498 nan 8.360 nan 0.000 0.450 149 A N 0.772 123.631 122.820 0.064 0.000 1.902 149 A HA -0.218 4.103 4.320 0.002 0.000 0.217 149 A C 2.058 179.695 177.584 0.087 0.000 1.181 149 A CA 1.441 53.515 52.037 0.062 0.000 0.623 149 A CB -0.767 18.270 19.000 0.062 0.000 0.818 149 A HN 0.395 nan 8.150 nan 0.000 0.443 150 Y N 0.158 120.453 120.300 -0.009 0.000 2.200 150 Y HA -0.029 4.522 4.550 0.002 0.000 0.290 150 Y C 1.698 177.589 175.900 -0.015 0.000 1.137 150 Y CA 1.804 59.897 58.100 -0.013 0.000 1.163 150 Y CB -0.107 38.345 38.460 -0.014 0.000 0.988 150 Y HN 0.187 nan 8.280 nan 0.000 0.518 151 L N -0.688 120.522 121.223 -0.021 0.000 2.592 151 L HA 0.251 4.592 4.340 0.002 0.000 0.227 151 L C 1.560 178.386 176.870 -0.073 0.000 1.127 151 L CA 0.512 55.297 54.840 -0.092 0.000 0.884 151 L CB -0.420 41.644 42.059 0.009 0.000 1.065 151 L HN 0.381 nan 8.230 nan 0.000 0.457 152 G N 1.956 110.728 108.800 -0.046 0.000 2.249 152 G HA2 -0.300 3.661 3.960 0.002 0.000 0.273 152 G HA3 -0.300 3.661 3.960 0.002 0.000 0.273 152 G C 0.217 175.106 174.900 -0.018 0.000 1.036 152 G CA 0.783 45.862 45.100 -0.034 0.000 0.824 152 G HN 0.591 nan 8.290 nan 0.000 0.504 153 R N -2.078 118.419 120.500 -0.004 0.000 2.712 153 R HA 0.579 4.920 4.340 0.002 0.000 0.272 153 R C -0.495 175.812 176.300 0.011 0.000 1.032 153 R CA -0.988 55.112 56.100 0.001 0.000 0.874 153 R CB 0.635 30.933 30.300 -0.003 0.000 1.256 153 R HN 0.186 nan 8.270 nan 0.000 0.468 154 Q N 1.418 121.224 119.800 0.011 0.000 2.330 154 Q HA 0.187 4.528 4.340 0.002 0.000 0.279 154 Q C -0.988 175.023 176.000 0.018 0.000 1.024 154 Q CA 0.258 56.070 55.803 0.015 0.000 0.900 154 Q CB 0.569 29.314 28.738 0.012 0.000 1.221 154 Q HN 0.463 nan 8.270 nan 0.000 0.396 155 I N 4.497 125.079 120.570 0.021 0.000 2.436 155 I HA 0.209 4.380 4.170 0.002 0.000 0.289 155 I C 0.420 176.549 176.117 0.020 0.000 1.010 155 I CA -0.139 61.175 61.300 0.023 0.000 1.098 155 I CB 1.790 39.809 38.000 0.031 0.000 1.266 155 I HN 0.679 nan 8.210 nan 0.000 0.434 156 K N 2.655 123.065 120.400 0.018 0.000 2.443 156 K HA 0.278 4.599 4.320 0.002 0.000 0.200 156 K C -0.022 176.586 176.600 0.014 0.000 1.278 156 K CA -0.097 56.199 56.287 0.015 0.000 0.925 156 K CB 0.445 32.953 32.500 0.013 0.000 1.225 156 K HN 0.453 nan 8.250 nan 0.000 0.514 157 N N 1.637 120.345 118.700 0.014 0.000 2.488 157 N HA 0.305 5.046 4.740 0.002 0.000 0.274 157 N C -0.817 174.701 175.510 0.012 0.000 1.111 157 N CA 0.173 53.230 53.050 0.012 0.000 0.974 157 N CB 1.622 40.116 38.487 0.011 0.000 1.089 157 N HN 0.136 nan 8.380 nan 0.000 0.465 158 A N 1.274 124.099 122.820 0.008 0.000 2.594 158 A HA 0.598 4.919 4.320 0.002 0.000 0.295 158 A C -1.147 176.436 177.584 -0.002 0.000 1.071 158 A CA -0.626 51.414 52.037 0.005 0.000 0.685 158 A CB 1.275 20.278 19.000 0.006 0.000 1.285 158 A HN 0.322 nan 8.150 nan 0.000 0.405 159 V N 1.412 121.323 119.914 -0.006 0.000 2.417 159 V HA 0.556 4.678 4.120 0.002 0.000 0.291 159 V C -0.489 175.594 176.094 -0.017 0.000 1.024 159 V CA -0.412 61.878 62.300 -0.015 0.000 0.861 159 V CB 1.532 33.342 31.823 -0.022 0.000 0.985 159 V HN 0.716 nan 8.190 nan 0.000 0.436 160 V N 4.013 123.914 119.914 -0.022 0.000 2.555 160 V HA 0.580 4.701 4.120 0.002 0.000 0.302 160 V C 0.345 176.410 176.094 -0.047 0.000 1.038 160 V CA -0.554 61.731 62.300 -0.026 0.000 0.887 160 V CB 2.217 34.033 31.823 -0.012 0.000 0.991 160 V HN 0.985 nan 8.190 nan 0.000 0.434 161 T N 1.686 116.199 114.554 -0.068 0.000 2.934 161 T HA 0.839 5.190 4.350 0.002 0.000 0.283 161 T C -0.373 174.228 174.700 -0.166 0.000 1.005 161 T CA -0.548 61.486 62.100 -0.111 0.000 1.041 161 T CB 1.759 70.561 68.868 -0.110 0.000 1.042 161 T HN 1.044 nan 8.240 nan 0.000 0.505 162 V N -2.110 117.654 119.914 -0.250 0.000 3.159 162 V HA 0.787 4.908 4.120 0.002 0.000 0.308 162 V C -3.257 172.466 176.094 -0.618 0.000 1.190 162 V CA -3.244 58.765 62.300 -0.484 0.000 1.037 162 V CB 1.453 33.078 31.823 -0.330 0.000 1.060 162 V HN 0.713 nan 8.190 nan 0.000 0.437 163 P HA 0.319 nan 4.420 nan 0.000 0.271 163 P C 0.698 177.594 177.300 -0.672 0.000 1.218 163 P CA 0.481 63.033 63.100 -0.912 0.000 0.780 163 P CB 1.029 31.809 31.700 -1.533 0.000 0.901 164 A N 2.824 125.408 122.820 -0.394 0.000 2.024 164 A HA -0.211 4.111 4.320 0.002 0.000 0.220 164 A C 1.516 179.056 177.584 -0.073 0.000 1.164 164 A CA 1.638 53.572 52.037 -0.172 0.000 0.643 164 A CB -1.640 17.318 19.000 -0.070 0.000 0.806 164 A HN 0.754 nan 8.150 nan 0.000 0.451 165 Y N -3.866 116.443 120.300 0.016 0.000 2.529 165 Y HA 0.468 5.019 4.550 0.002 0.000 0.290 165 Y C 0.221 176.240 175.900 0.199 0.000 1.177 165 Y CA -1.769 56.378 58.100 0.078 0.000 1.305 165 Y CB -0.712 37.779 38.460 0.052 0.000 1.047 165 Y HN 0.064 nan 8.280 nan 0.000 0.522 166 F N 4.235 124.061 119.950 -0.207 0.000 2.572 166 F HA 0.092 4.620 4.527 0.002 0.000 0.370 166 F C 0.747 176.538 175.800 -0.015 0.000 1.103 166 F CA -1.123 56.819 58.000 -0.095 0.000 1.286 166 F CB 0.015 38.916 39.000 -0.166 0.000 1.105 166 F HN 0.322 nan 8.300 nan 0.000 0.583 167 N N 1.133 119.876 118.700 0.071 0.000 2.418 167 N HA 0.070 4.812 4.740 0.002 0.000 0.283 167 N C 0.598 176.105 175.510 -0.006 0.000 1.267 167 N CA -0.347 52.719 53.050 0.028 0.000 0.975 167 N CB -0.040 38.449 38.487 0.003 0.000 1.167 167 N HN 0.534 nan 8.380 nan 0.000 0.581 168 D N -0.726 119.671 120.400 -0.005 0.000 2.104 168 D HA -0.194 4.447 4.640 0.002 0.000 0.194 168 D C 1.669 177.949 176.300 -0.034 0.000 0.994 168 D CA 1.741 55.735 54.000 -0.009 0.000 0.830 168 D CB -0.158 40.639 40.800 -0.004 0.000 0.959 168 D HN 0.470 nan 8.370 nan 0.000 0.452 169 S N -0.985 114.682 115.700 -0.055 0.000 2.370 169 S HA -0.229 4.242 4.470 0.002 0.000 0.226 169 S C 1.951 176.479 174.600 -0.121 0.000 1.033 169 S CA 1.452 59.608 58.200 -0.074 0.000 1.011 169 S CB -0.285 62.872 63.200 -0.071 0.000 0.852 169 S HN 0.347 nan 8.310 nan 0.000 0.457 170 Q N -0.121 119.550 119.800 -0.215 0.000 2.119 170 Q HA -0.028 4.314 4.340 0.002 0.000 0.201 170 Q C 2.514 178.404 176.000 -0.183 0.000 0.972 170 Q CA 1.209 56.758 55.803 -0.422 0.000 0.847 170 Q CB -0.101 27.992 28.738 -1.074 0.000 0.903 170 Q HN 0.478 nan 8.270 nan 0.000 0.433 171 R N 0.048 120.531 120.500 -0.028 0.000 2.066 171 R HA -0.152 4.190 4.340 0.002 0.000 0.232 171 R C 2.303 178.619 176.300 0.027 0.000 1.131 171 R CA 1.272 57.416 56.100 0.074 0.000 0.955 171 R CB -0.116 30.224 30.300 0.066 0.000 0.851 171 R HN 0.107 nan 8.270 nan 0.000 0.432 172 Q N 0.760 120.555 119.800 -0.008 0.000 2.084 172 Q HA -0.080 4.262 4.340 0.002 0.000 0.202 172 Q C 1.900 177.890 176.000 -0.016 0.000 0.978 172 Q CA 2.086 57.881 55.803 -0.013 0.000 0.844 172 Q CB -0.274 28.451 28.738 -0.023 0.000 0.898 172 Q HN 0.340 nan 8.270 nan 0.000 0.426 173 A N -0.898 121.902 122.820 -0.033 0.000 1.933 173 A HA -0.166 4.155 4.320 0.002 0.000 0.218 173 A C 2.267 179.853 177.584 0.003 0.000 1.175 173 A CA 1.942 53.962 52.037 -0.029 0.000 0.628 173 A CB -0.950 18.018 19.000 -0.054 0.000 0.814 173 A HN 0.489 nan 8.150 nan 0.000 0.444 174 T N -0.274 114.297 114.554 0.029 0.000 2.777 174 T HA -0.122 4.230 4.350 0.002 0.000 0.266 174 T C 1.970 176.690 174.700 0.033 0.000 1.040 174 T CA 1.620 63.755 62.100 0.059 0.000 1.141 174 T CB -0.159 68.783 68.868 0.122 0.000 0.868 174 T HN 0.506 nan 8.240 nan 0.000 0.444 175 K N 0.649 121.064 120.400 0.024 0.000 2.063 175 K HA -0.141 4.180 4.320 0.002 0.000 0.208 175 K C 2.032 178.638 176.600 0.010 0.000 1.048 175 K CA 1.530 57.825 56.287 0.014 0.000 0.928 175 K CB -0.112 32.393 32.500 0.009 0.000 0.713 175 K HN 0.249 nan 8.250 nan 0.000 0.442 176 D N 0.231 120.634 120.400 0.006 0.000 2.144 176 D HA -0.126 4.516 4.640 0.002 0.000 0.200 176 D C 1.722 178.031 176.300 0.014 0.000 0.978 176 D CA 1.131 55.134 54.000 0.005 0.000 0.833 176 D CB -0.151 40.645 40.800 -0.007 0.000 0.961 176 D HN 0.221 nan 8.370 nan 0.000 0.470 177 A N 0.881 123.711 122.820 0.017 0.000 1.933 177 A HA -0.026 4.295 4.320 0.002 0.000 0.218 177 A C 2.376 179.971 177.584 0.019 0.000 1.175 177 A CA 2.027 54.077 52.037 0.021 0.000 0.628 177 A CB -1.050 17.963 19.000 0.022 0.000 0.814 177 A HN 0.301 nan 8.150 nan 0.000 0.444 178 G N -0.420 108.390 108.800 0.016 0.000 2.421 178 G HA2 -0.013 3.948 3.960 0.002 0.000 0.216 178 G HA3 -0.013 3.948 3.960 0.002 0.000 0.216 178 G C 1.784 176.693 174.900 0.015 0.000 1.171 178 G CA 1.546 46.654 45.100 0.014 0.000 0.775 178 G HN 0.790 nan 8.290 nan 0.000 0.543 179 A N 0.874 123.703 122.820 0.014 0.000 1.883 179 A HA -0.002 4.319 4.320 0.002 0.000 0.217 179 A C 2.419 180.015 177.584 0.020 0.000 1.186 179 A CA 1.464 53.510 52.037 0.015 0.000 0.624 179 A CB -0.447 18.560 19.000 0.012 0.000 0.822 179 A HN 0.377 nan 8.150 nan 0.000 0.444 180 I N -0.122 120.463 120.570 0.025 0.000 2.264 180 I HA -0.291 3.880 4.170 0.002 0.000 0.248 180 I C 2.693 178.830 176.117 0.033 0.000 1.111 180 I CA 1.156 62.476 61.300 0.035 0.000 1.382 180 I CB -0.222 37.806 38.000 0.046 0.000 1.060 180 I HN 0.348 nan 8.210 nan 0.000 0.418 181 A N 0.280 123.116 122.820 0.026 0.000 2.235 181 A HA 0.223 4.544 4.320 0.002 0.000 0.208 181 A C 1.874 179.471 177.584 0.021 0.000 1.172 181 A CA 0.865 52.916 52.037 0.022 0.000 0.786 181 A CB -0.749 18.261 19.000 0.016 0.000 0.804 181 A HN 0.614 nan 8.150 nan 0.000 0.479 182 G N -1.499 107.314 108.800 0.021 0.000 2.136 182 G HA2 -0.204 3.757 3.960 0.002 0.000 0.242 182 G HA3 -0.204 3.757 3.960 0.002 0.000 0.242 182 G C -0.034 174.875 174.900 0.016 0.000 0.989 182 G CA 0.344 45.455 45.100 0.019 0.000 0.682 182 G HN 0.450 nan 8.290 nan 0.000 0.522 183 L N 0.073 121.305 121.223 0.015 0.000 2.343 183 L HA 0.505 4.846 4.340 0.002 0.000 0.275 183 L C 0.432 177.309 176.870 0.011 0.000 1.056 183 L CA -1.148 53.700 54.840 0.013 0.000 0.804 183 L CB 1.477 43.543 42.059 0.012 0.000 1.203 183 L HN 0.167 nan 8.230 nan 0.000 0.440 184 N N 1.846 120.552 118.700 0.010 0.000 2.500 184 N HA 0.181 4.922 4.740 0.002 0.000 0.236 184 N C -0.964 174.549 175.510 0.006 0.000 1.022 184 N CA -0.422 52.633 53.050 0.008 0.000 0.935 184 N CB 1.004 39.495 38.487 0.007 0.000 1.147 184 N HN 0.274 nan 8.380 nan 0.000 0.512 185 V N 6.120 126.037 119.914 0.005 0.000 2.381 185 V HA 0.015 4.136 4.120 0.002 0.000 0.257 185 V C 1.754 177.848 176.094 -0.000 0.000 1.057 185 V CA 0.077 62.378 62.300 0.002 0.000 1.013 185 V CB -0.210 31.615 31.823 0.003 0.000 1.069 185 V HN 0.789 nan 8.190 nan 0.000 0.484 186 M N 3.021 122.619 119.600 -0.002 0.000 2.159 186 M HA 0.001 4.483 4.480 0.002 0.000 0.263 186 M C 1.128 177.423 176.300 -0.008 0.000 1.063 186 M CA 1.662 56.959 55.300 -0.005 0.000 1.110 186 M CB 0.056 32.652 32.600 -0.006 0.000 1.374 186 M HN 0.569 nan 8.290 nan 0.000 0.411 187 R N -0.323 120.171 120.500 -0.011 0.000 2.664 187 R HA 0.417 4.758 4.340 0.002 0.000 0.266 187 R C -1.945 174.343 176.300 -0.020 0.000 1.046 187 R CA -0.547 55.543 56.100 -0.016 0.000 0.885 187 R CB 1.797 32.084 30.300 -0.023 0.000 1.254 187 R HN -0.028 nan 8.270 nan 0.000 0.465 188 I N 5.977 126.535 120.570 -0.020 0.000 2.328 188 I HA 0.336 4.507 4.170 0.002 0.000 0.287 188 I C 0.292 176.380 176.117 -0.047 0.000 1.012 188 I CA -0.485 60.800 61.300 -0.025 0.000 1.195 188 I CB 1.007 39.006 38.000 -0.003 0.000 1.350 188 I HN 0.540 nan 8.210 nan 0.000 0.464 189 I N 4.002 124.528 120.570 -0.073 0.000 2.750 189 I HA 0.568 4.740 4.170 0.002 0.000 0.308 189 I C -0.037 175.998 176.117 -0.137 0.000 1.016 189 I CA -0.899 60.336 61.300 -0.109 0.000 1.098 189 I CB 1.621 39.543 38.000 -0.130 0.000 1.279 189 I HN 0.275 nan 8.210 nan 0.000 0.454 190 N N 3.313 121.914 118.700 -0.164 0.000 2.513 190 N HA 0.073 4.814 4.740 0.002 0.000 0.268 190 N C 0.540 175.939 175.510 -0.185 0.000 1.180 190 N CA -0.021 52.919 53.050 -0.182 0.000 0.948 190 N CB 1.237 39.627 38.487 -0.160 0.000 1.083 190 N HN 0.705 nan 8.380 nan 0.000 0.455 191 E N 2.126 122.209 120.200 -0.196 0.000 2.058 191 E HA -0.171 4.180 4.350 0.002 0.000 0.194 191 E C -0.771 175.765 176.600 -0.106 0.000 0.997 191 E CA 1.283 57.590 56.400 -0.153 0.000 0.801 191 E CB -0.523 29.069 29.700 -0.181 0.000 0.746 191 E HN 0.591 nan 8.360 nan 0.000 0.450 192 P HA -0.113 nan 4.420 nan 0.000 0.218 192 P C 1.137 178.399 177.300 -0.064 0.000 1.149 192 P CA 1.369 64.440 63.100 -0.048 0.000 0.817 192 P CB 0.020 31.701 31.700 -0.032 0.000 0.785 193 T N 0.339 114.786 114.554 -0.178 0.000 2.737 193 T HA -0.061 4.291 4.350 0.002 0.000 0.265 193 T C 2.096 176.612 174.700 -0.307 0.000 1.038 193 T CA 1.694 63.543 62.100 -0.419 0.000 1.144 193 T CB -0.858 67.614 68.868 -0.659 0.000 0.866 193 T HN 0.073 nan 8.240 nan 0.000 0.434 194 A N 1.569 124.278 122.820 -0.185 0.000 1.908 194 A HA 0.040 4.361 4.320 0.002 0.000 0.218 194 A C 2.631 180.224 177.584 0.015 0.000 1.181 194 A CA 2.022 54.010 52.037 -0.081 0.000 0.627 194 A CB -1.133 17.832 19.000 -0.058 0.000 0.818 194 A HN 0.519 nan 8.150 nan 0.000 0.445 195 A N -0.394 122.448 122.820 0.037 0.000 1.930 195 A HA 0.196 4.517 4.320 0.002 0.000 0.217 195 A C 2.482 180.190 177.584 0.207 0.000 1.175 195 A CA 2.000 54.114 52.037 0.129 0.000 0.627 195 A CB -0.912 18.156 19.000 0.114 0.000 0.815 195 A HN 1.055 nan 8.150 nan 0.000 0.443 196 A N -0.106 122.811 122.820 0.161 0.000 1.898 196 A HA -0.026 4.295 4.320 0.002 0.000 0.216 196 A C 2.098 179.841 177.584 0.265 0.000 1.181 196 A CA 1.381 53.565 52.037 0.246 0.000 0.620 196 A CB -0.559 18.661 19.000 0.367 0.000 0.819 196 A HN 0.479 nan 8.150 nan 0.000 0.442 197 I N -0.121 120.570 120.570 0.202 0.000 2.179 197 I HA -0.306 3.865 4.170 0.002 0.000 0.242 197 I C 2.993 179.201 176.117 0.152 0.000 1.088 197 I CA 1.058 62.465 61.300 0.179 0.000 1.357 197 I CB -0.355 37.696 38.000 0.084 0.000 1.051 197 I HN 0.361 nan 8.210 nan 0.000 0.409 198 A N 0.155 123.054 122.820 0.131 0.000 1.917 198 A HA -0.260 4.061 4.320 0.002 0.000 0.219 198 A C 1.965 179.389 177.584 -0.267 0.000 1.182 198 A CA 1.798 53.826 52.037 -0.015 0.000 0.633 198 A CB -1.048 17.880 19.000 -0.121 0.000 0.819 198 A HN 0.517 nan 8.150 nan 0.000 0.448 199 Y N -0.640 119.640 120.300 -0.034 0.000 2.490 199 Y HA 0.335 4.886 4.550 0.003 0.000 0.281 199 Y C 1.776 177.683 175.900 0.012 0.000 1.174 199 Y CA 0.243 58.322 58.100 -0.034 0.000 1.295 199 Y CB -0.162 38.283 38.460 -0.025 0.000 1.062 199 Y HN 0.454 nan 8.280 nan 0.000 0.522 200 G N 0.822 109.704 108.800 0.136 0.000 2.283 200 G HA2 -0.314 3.647 3.960 0.002 0.000 0.280 200 G HA3 -0.314 3.647 3.960 0.002 0.000 0.280 200 G C 0.828 175.785 174.900 0.094 0.000 1.029 200 G CA 0.609 45.773 45.100 0.107 0.000 0.840 200 G HN 0.510 nan 8.290 nan 0.000 0.505 201 L N 0.155 121.452 121.223 0.124 0.000 2.465 201 L HA 0.047 4.388 4.340 0.002 0.000 0.224 201 L C 2.324 179.180 176.870 -0.023 0.000 1.145 201 L CA 1.249 56.127 54.840 0.063 0.000 0.834 201 L CB -0.233 41.880 42.059 0.090 0.000 0.944 201 L HN 0.482 nan 8.230 nan 0.000 0.451 202 D N -0.308 120.083 120.400 -0.015 0.000 2.349 202 D HA -0.105 4.537 4.640 0.002 0.000 0.215 202 D C 0.959 177.200 176.300 -0.097 0.000 1.016 202 D CA 0.424 54.334 54.000 -0.150 0.000 0.870 202 D CB 0.111 40.853 40.800 -0.096 0.000 0.917 202 D HN 0.204 nan 8.370 nan 0.000 0.524 203 K N -0.041 120.334 120.400 -0.041 0.000 2.896 203 K HA 0.307 4.628 4.320 0.002 0.000 0.210 203 K C 0.445 177.027 176.600 -0.029 0.000 1.116 203 K CA -0.179 56.089 56.287 -0.031 0.000 1.050 203 K CB 1.257 33.753 32.500 -0.007 0.000 0.812 203 K HN 0.145 nan 8.250 nan 0.000 0.462 208 E N -0.103 120.052 120.200 -0.075 0.000 2.392 208 E HA 0.341 4.692 4.350 0.002 0.000 0.264 208 E C -0.061 176.410 176.600 -0.216 0.000 1.024 208 E CA 0.211 56.556 56.400 -0.092 0.000 0.903 208 E CB 1.267 30.959 29.700 -0.013 0.000 0.963 208 E HN 0.398 nan 8.360 nan 0.000 0.432 209 R N 2.879 123.232 120.500 -0.244 0.000 2.435 209 R HA 0.163 4.504 4.340 0.002 0.000 0.308 209 R C -1.085 175.155 176.300 -0.100 0.000 0.975 209 R CA -0.611 55.239 56.100 -0.418 0.000 0.867 209 R CB 0.510 30.595 30.300 -0.358 0.000 1.171 209 R HN 0.443 nan 8.270 nan 0.000 0.470 210 N N 3.531 122.348 118.700 0.194 0.000 2.422 210 N HA 0.179 4.921 4.740 0.002 0.000 0.264 210 N C -0.930 174.684 175.510 0.172 0.000 1.063 210 N CA -0.146 53.039 53.050 0.224 0.000 0.959 210 N CB 1.975 40.614 38.487 0.252 0.000 1.087 210 N HN 0.170 nan 8.380 nan 0.000 0.483 211 V N 2.811 122.782 119.914 0.095 0.000 2.540 211 V HA 0.391 4.513 4.120 0.002 0.000 0.302 211 V C -0.058 176.069 176.094 0.056 0.000 1.035 211 V CA -0.905 61.430 62.300 0.057 0.000 0.873 211 V CB 2.124 33.983 31.823 0.060 0.000 0.992 211 V HN 0.481 nan 8.190 nan 0.000 0.428 212 L N 5.904 127.135 121.223 0.014 0.000 2.305 212 L HA 0.599 4.941 4.340 0.002 0.000 0.284 212 L C -0.711 176.187 176.870 0.046 0.000 1.013 212 L CA -0.199 54.671 54.840 0.051 0.000 0.819 212 L CB 0.919 43.028 42.059 0.083 0.000 1.227 212 L HN 0.466 nan 8.230 nan 0.000 0.417 213 I N 5.414 126.027 120.570 0.072 0.000 2.312 213 I HA 0.177 4.349 4.170 0.002 0.000 0.290 213 I C -0.665 175.530 176.117 0.129 0.000 1.008 213 I CA -0.162 61.185 61.300 0.079 0.000 1.226 213 I CB 0.975 39.002 38.000 0.046 0.000 1.371 213 I HN 0.561 nan 8.210 nan 0.000 0.468 214 F N 6.357 126.334 119.950 0.045 0.000 2.293 214 F HA 0.304 4.832 4.527 0.002 0.000 0.370 214 F C 0.073 175.973 175.800 0.167 0.000 1.090 214 F CA -0.448 57.631 58.000 0.132 0.000 1.133 214 F CB 0.442 39.536 39.000 0.157 0.000 1.360 214 F HN 0.378 nan 8.300 nan 0.000 0.489 215 D N 6.637 127.058 120.400 0.035 0.000 2.473 215 D HA 0.155 4.796 4.640 0.002 0.000 0.226 215 D C -1.255 175.157 176.300 0.187 0.000 1.089 215 D CA -0.329 53.732 54.000 0.101 0.000 0.883 215 D CB 0.964 41.776 40.800 0.020 0.000 1.029 215 D HN 0.466 nan 8.370 nan 0.000 0.517 216 L N 4.535 125.924 121.223 0.277 0.000 2.353 216 L HA 0.569 4.910 4.340 0.002 0.000 0.269 216 L C 0.547 177.559 176.870 0.236 0.000 1.085 216 L CA -0.313 54.701 54.840 0.290 0.000 0.938 216 L CB 0.794 42.989 42.059 0.228 0.000 1.312 216 L HN 0.312 nan 8.230 nan 0.000 0.429 217 G N 1.903 110.804 108.800 0.170 0.000 2.535 217 G HA2 0.367 4.328 3.960 0.002 0.000 0.282 217 G HA3 0.367 4.328 3.960 0.002 0.000 0.282 217 G C 0.838 175.827 174.900 0.148 0.000 1.350 217 G CA -0.120 45.054 45.100 0.124 0.000 1.039 217 G HN 0.673 nan 8.290 nan 0.000 0.509 218 G N -1.155 107.742 108.800 0.162 0.000 2.422 218 G HA2 0.172 4.134 3.960 0.002 0.000 0.218 218 G HA3 0.172 4.134 3.960 0.002 0.000 0.218 218 G C 1.305 176.251 174.900 0.076 0.000 1.146 218 G CA 1.559 46.793 45.100 0.223 0.000 0.769 218 G HN 1.018 nan 8.290 nan 0.000 0.547 219 G N -1.228 107.592 108.800 0.032 0.000 2.692 219 G HA2 0.358 4.319 3.960 0.002 0.000 0.201 219 G HA3 0.358 4.319 3.960 0.002 0.000 0.201 219 G C 0.561 175.448 174.900 -0.021 0.000 1.063 219 G CA 1.014 46.123 45.100 0.016 0.000 0.790 219 G HN 0.742 nan 8.290 nan 0.000 0.599 220 T N -2.038 112.514 114.554 -0.004 0.000 2.907 220 T HA 0.670 5.021 4.350 0.002 0.000 0.292 220 T C -1.615 173.144 174.700 0.099 0.000 1.043 220 T CA -0.934 61.171 62.100 0.009 0.000 1.003 220 T CB 2.585 71.455 68.868 0.003 0.000 1.084 220 T HN 0.094 nan 8.240 nan 0.000 0.483 221 F N 2.272 122.171 119.950 -0.087 0.000 2.427 221 F HA 0.593 5.122 4.527 0.002 0.000 0.348 221 F C -1.341 174.391 175.800 -0.113 0.000 1.125 221 F CA -1.519 56.414 58.000 -0.113 0.000 0.989 221 F CB 1.173 40.102 39.000 -0.118 0.000 1.165 221 F HN 0.621 nan 8.300 nan 0.000 0.442 222 D N 5.915 126.030 120.400 -0.475 0.000 2.505 222 D HA 0.452 5.093 4.640 0.002 0.000 0.249 222 D C -1.081 174.844 176.300 -0.625 0.000 1.082 222 D CA -0.254 53.467 54.000 -0.465 0.000 0.839 222 D CB 2.893 43.613 40.800 -0.134 0.000 1.317 222 D HN 0.239 nan 8.370 nan 0.000 0.497 223 V N 1.500 121.071 119.914 -0.572 0.000 2.448 223 V HA 0.470 4.591 4.120 0.002 0.000 0.295 223 V C -0.185 175.820 176.094 -0.149 0.000 1.025 223 V CA -0.425 61.661 62.300 -0.357 0.000 0.859 223 V CB 1.810 33.425 31.823 -0.347 0.000 0.988 223 V HN 0.523 nan 8.190 nan 0.000 0.431 224 S N 4.988 120.654 115.700 -0.055 0.000 2.538 224 S HA 0.726 5.197 4.470 0.002 0.000 0.288 224 S C -1.011 173.612 174.600 0.039 0.000 1.108 224 S CA -0.508 57.690 58.200 -0.004 0.000 0.971 224 S CB 1.942 65.140 63.200 -0.003 0.000 1.041 224 S HN 0.569 nan 8.310 nan 0.000 0.483 225 L N 4.224 125.479 121.223 0.054 0.000 2.319 225 L HA 0.651 4.992 4.340 0.002 0.000 0.281 225 L C -1.449 175.469 176.870 0.080 0.000 1.005 225 L CA -0.338 54.549 54.840 0.078 0.000 0.828 225 L CB 0.367 42.479 42.059 0.089 0.000 1.227 225 L HN 0.647 nan 8.230 nan 0.000 0.415 226 L N 3.294 124.572 121.223 0.092 0.000 2.319 226 L HA 0.727 5.068 4.340 0.002 0.000 0.267 226 L C -0.132 176.790 176.870 0.088 0.000 1.011 226 L CA -0.754 54.150 54.840 0.106 0.000 0.818 226 L CB 2.035 44.194 42.059 0.166 0.000 1.316 226 L HN 0.403 nan 8.230 nan 0.000 0.432 227 T N 2.204 116.799 114.554 0.068 0.000 2.807 227 T HA 0.671 5.022 4.350 0.002 0.000 0.279 227 T C -0.382 174.293 174.700 -0.042 0.000 0.993 227 T CA -0.259 61.855 62.100 0.023 0.000 0.970 227 T CB 1.328 70.213 68.868 0.028 0.000 0.950 227 T HN 0.299 nan 8.240 nan 0.000 0.441 228 I N 2.825 123.318 120.570 -0.128 0.000 2.389 228 I HA 0.518 4.689 4.170 0.002 0.000 0.288 228 I C -0.036 175.952 176.117 -0.215 0.000 0.999 228 I CA -0.637 60.492 61.300 -0.284 0.000 1.129 228 I CB 1.451 39.177 38.000 -0.457 0.000 1.288 228 I HN 0.365 nan 8.210 nan 0.000 0.444 229 E N 5.378 125.460 120.200 -0.198 0.000 2.291 229 E HA 0.123 4.475 4.350 0.002 0.000 0.276 229 E C -0.934 175.591 176.600 -0.125 0.000 0.896 229 E CA -0.418 55.902 56.400 -0.133 0.000 0.774 229 E CB 1.757 31.408 29.700 -0.081 0.000 1.227 229 E HN 0.671 nan 8.360 nan 0.000 0.413 230 D N 3.160 123.495 120.400 -0.108 0.000 2.737 230 D HA -0.222 4.420 4.640 0.002 0.000 0.233 230 D C 0.716 176.957 176.300 -0.098 0.000 1.155 230 D CA 2.309 56.258 54.000 -0.085 0.000 0.667 230 D CB -1.100 39.667 40.800 -0.055 0.000 1.060 230 D HN 0.926 nan 8.370 nan 0.000 0.427 231 G N -1.055 107.651 108.800 -0.156 0.000 2.153 231 G HA2 -0.295 3.667 3.960 0.002 0.000 0.252 231 G HA3 -0.295 3.667 3.960 0.002 0.000 0.252 231 G C 0.321 175.114 174.900 -0.178 0.000 0.994 231 G CA 0.294 45.289 45.100 -0.175 0.000 0.698 231 G HN 0.603 nan 8.290 nan 0.000 0.521 232 I N 0.212 120.664 120.570 -0.197 0.000 2.378 232 I HA 0.549 4.720 4.170 0.002 0.000 0.291 232 I C 0.037 176.055 176.117 -0.165 0.000 0.992 232 I CA -1.072 60.175 61.300 -0.089 0.000 1.154 232 I CB 1.102 39.086 38.000 -0.027 0.000 1.315 232 I HN -0.027 nan 8.210 nan 0.000 0.448 233 F N 4.565 124.513 119.950 -0.004 0.000 2.410 233 F HA 0.373 4.901 4.527 0.002 0.000 0.348 233 F C 0.657 176.459 175.800 0.003 0.000 1.106 233 F CA -0.219 57.781 58.000 -0.000 0.000 1.163 233 F CB 0.843 39.843 39.000 -0.001 0.000 1.129 233 F HN 0.436 nan 8.300 nan 0.000 0.516 234 E N 2.944 123.246 120.200 0.169 0.000 2.216 234 E HA 0.360 4.711 4.350 0.002 0.000 0.260 234 E C -1.560 175.107 176.600 0.111 0.000 0.880 234 E CA -0.619 55.848 56.400 0.111 0.000 0.765 234 E CB 1.815 31.552 29.700 0.062 0.000 1.174 234 E HN 0.387 nan 8.360 nan 0.000 0.417 235 V N 6.734 126.704 119.914 0.093 0.000 2.387 235 V HA 0.061 4.182 4.120 0.002 0.000 0.260 235 V C 1.259 177.390 176.094 0.062 0.000 1.054 235 V CA -0.011 62.334 62.300 0.075 0.000 0.967 235 V CB 0.772 32.627 31.823 0.054 0.000 1.036 235 V HN 0.645 nan 8.190 nan 0.000 0.481 236 K N 3.500 123.938 120.400 0.063 0.000 2.116 236 K HA 0.295 4.616 4.320 0.002 0.000 0.203 236 K C 0.622 177.251 176.600 0.048 0.000 1.052 236 K CA 1.146 57.465 56.287 0.054 0.000 0.952 236 K CB 0.388 32.923 32.500 0.058 0.000 0.729 236 K HN 0.720 nan 8.250 nan 0.000 0.446 237 A N 0.830 123.679 122.820 0.048 0.000 2.605 237 A HA 0.479 4.800 4.320 0.002 0.000 0.294 237 A C -0.956 176.646 177.584 0.030 0.000 1.062 237 A CA -0.648 51.411 52.037 0.038 0.000 0.682 237 A CB 1.448 20.470 19.000 0.036 0.000 1.278 237 A HN 0.123 nan 8.150 nan 0.000 0.410 238 T N -1.309 113.256 114.554 0.018 0.000 2.909 238 T HA 0.999 5.350 4.350 0.002 0.000 0.299 238 T C -0.389 174.287 174.700 -0.040 0.000 1.073 238 T CA 0.012 62.112 62.100 0.001 0.000 0.999 238 T CB 1.596 70.498 68.868 0.056 0.000 1.098 238 T HN 2.513 nan 8.240 nan 0.000 0.477 239 A N 0.412 123.171 122.820 -0.102 0.000 2.564 239 A HA 1.068 5.389 4.320 0.002 0.000 0.291 239 A C 0.021 177.444 177.584 -0.269 0.000 1.102 239 A CA -0.228 51.721 52.037 -0.146 0.000 0.660 239 A CB 1.048 19.984 19.000 -0.107 0.000 1.283 239 A HN 2.325 nan 8.150 nan 0.000 0.430 240 G N -0.710 107.932 108.800 -0.263 0.000 2.356 240 G HA2 0.483 4.444 3.960 0.002 0.000 0.266 240 G HA3 0.483 4.444 3.960 0.002 0.000 0.266 240 G C -2.380 172.442 174.900 -0.130 0.000 1.312 240 G CA 0.286 45.165 45.100 -0.369 0.000 0.922 240 G HN 1.221 nan 8.290 nan 0.000 0.480 241 D N -0.322 120.055 120.400 -0.038 0.000 2.616 241 D HA 0.469 5.111 4.640 0.002 0.000 0.238 241 D C 1.542 177.844 176.300 0.003 0.000 1.354 241 D CA 0.410 54.437 54.000 0.046 0.000 0.970 241 D CB 1.352 42.247 40.800 0.159 0.000 1.369 241 D HN 0.621 nan 8.370 nan 0.000 0.585 242 T N 0.651 115.153 114.554 -0.086 0.000 2.977 242 T HA -0.125 4.226 4.350 0.002 0.000 0.271 242 T C 0.842 175.270 174.700 -0.454 0.000 1.105 242 T CA 1.130 63.088 62.100 -0.237 0.000 1.116 242 T CB -0.299 68.401 68.868 -0.279 0.000 0.878 242 T HN 0.451 nan 8.240 nan 0.000 0.509 243 H N -0.256 118.822 119.070 0.012 0.000 2.475 243 H HA 0.588 5.145 4.556 0.002 0.000 0.276 243 H C -0.750 174.537 175.328 -0.068 0.000 1.126 243 H CA -0.658 55.383 56.048 -0.011 0.000 1.023 243 H CB 0.390 30.144 29.762 -0.013 0.000 1.669 243 H HN 0.186 nan 8.280 nan 0.000 0.573 244 L N 0.996 122.204 121.223 -0.026 0.000 2.372 244 L HA 0.730 5.071 4.340 0.002 0.000 0.274 244 L C -0.021 176.748 176.870 -0.168 0.000 0.988 244 L CA -0.182 54.571 54.840 -0.145 0.000 0.833 244 L CB 1.056 43.102 42.059 -0.022 0.000 1.236 244 L HN 0.227 nan 8.230 nan 0.000 0.410 245 G N 1.924 110.494 108.800 -0.384 0.000 2.645 245 G HA2 0.436 4.398 3.960 0.002 0.000 0.292 245 G HA3 0.436 4.398 3.960 0.002 0.000 0.292 245 G C 0.327 174.859 174.900 -0.615 0.000 1.415 245 G CA -0.155 44.769 45.100 -0.293 0.000 0.785 245 G HN 0.744 nan 8.290 nan 0.000 0.483 246 G N -0.493 108.197 108.800 -0.183 0.000 2.469 246 G HA2 -0.141 3.820 3.960 0.002 0.000 0.220 246 G HA3 -0.141 3.820 3.960 0.002 0.000 0.220 246 G C 1.214 176.071 174.900 -0.073 0.000 1.136 246 G CA 1.575 46.691 45.100 0.027 0.000 0.759 246 G HN 0.666 nan 8.290 nan 0.000 0.562 247 E N 0.514 120.662 120.200 -0.087 0.000 2.153 247 E HA -0.099 4.252 4.350 0.002 0.000 0.194 247 E C 1.937 178.471 176.600 -0.109 0.000 0.988 247 E CA 0.930 57.307 56.400 -0.039 0.000 0.811 247 E CB -0.022 29.682 29.700 0.008 0.000 0.746 247 E HN 0.418 nan 8.360 nan 0.000 0.466 248 D N 0.249 120.441 120.400 -0.346 0.000 2.144 248 D HA -0.126 4.515 4.640 0.002 0.000 0.200 248 D C 1.692 177.915 176.300 -0.127 0.000 0.978 248 D CA 0.909 54.692 54.000 -0.362 0.000 0.833 248 D CB -0.119 40.222 40.800 -0.765 0.000 0.961 248 D HN 0.186 nan 8.370 nan 0.000 0.470 249 F N 1.905 121.913 119.950 0.097 0.000 2.206 249 F HA -0.059 4.469 4.527 0.002 0.000 0.298 249 F C 2.175 178.161 175.800 0.311 0.000 1.090 249 F CA 0.444 58.600 58.000 0.260 0.000 1.323 249 F CB -0.815 38.418 39.000 0.389 0.000 1.028 249 F HN -0.158 nan 8.300 nan 0.000 0.492 250 D N 0.254 120.856 120.400 0.336 0.000 2.117 250 D HA -0.161 4.480 4.640 0.002 0.000 0.197 250 D C 1.866 178.277 176.300 0.185 0.000 0.987 250 D CA 1.108 55.247 54.000 0.232 0.000 0.829 250 D CB -0.555 40.327 40.800 0.135 0.000 0.961 250 D HN 0.200 nan 8.370 nan 0.000 0.460 251 N N 0.879 119.664 118.700 0.141 0.000 2.149 251 N HA -0.123 4.619 4.740 0.002 0.000 0.188 251 N C 1.785 177.386 175.510 0.151 0.000 1.019 251 N CA 0.660 53.779 53.050 0.115 0.000 0.857 251 N CB -0.119 38.418 38.487 0.083 0.000 0.997 251 N HN 0.168 nan 8.380 nan 0.000 0.426 252 R N 0.706 121.332 120.500 0.210 0.000 2.096 252 R HA 0.024 4.365 4.340 0.002 0.000 0.235 252 R C 2.308 178.749 176.300 0.235 0.000 1.127 252 R CA 0.490 56.707 56.100 0.194 0.000 0.968 252 R CB -0.832 29.571 30.300 0.171 0.000 0.861 252 R HN 0.322 nan 8.270 nan 0.000 0.440 253 L N 0.153 121.547 121.223 0.285 0.000 2.109 253 L HA -0.117 4.224 4.340 0.002 0.000 0.207 253 L C 2.442 179.481 176.870 0.283 0.000 1.086 253 L CA 0.698 55.724 54.840 0.309 0.000 0.760 253 L CB -0.334 41.892 42.059 0.279 0.000 0.910 253 L HN -0.077 nan 8.230 nan 0.000 0.437 254 V N 0.703 120.728 119.914 0.185 0.000 2.261 254 V HA -0.284 3.837 4.120 0.002 0.000 0.246 254 V C 2.456 178.601 176.094 0.087 0.000 1.047 254 V CA 2.178 64.543 62.300 0.109 0.000 1.015 254 V CB -0.713 31.146 31.823 0.059 0.000 0.642 254 V HN 0.615 nan 8.190 nan 0.000 0.446 255 E N 0.559 120.820 120.200 0.102 0.000 2.118 255 E HA -0.309 4.043 4.350 0.002 0.000 0.195 255 E C 2.043 178.701 176.600 0.098 0.000 0.992 255 E CA 2.062 58.507 56.400 0.074 0.000 0.804 255 E CB -0.786 28.957 29.700 0.073 0.000 0.741 255 E HN 0.548 nan 8.360 nan 0.000 0.458 256 F N 1.490 121.476 119.950 0.059 0.000 2.102 256 F HA -0.176 4.352 4.527 0.002 0.000 0.298 256 F C 1.951 177.811 175.800 0.100 0.000 1.105 256 F CA 1.351 59.397 58.000 0.078 0.000 1.239 256 F CB -0.589 38.470 39.000 0.099 0.000 0.991 256 F HN 0.127 nan 8.300 nan 0.000 0.474 257 C N -0.299 118.984 119.300 -0.028 0.000 2.446 257 C HA -0.117 4.344 4.460 0.002 0.000 0.277 257 C C 2.875 177.746 174.990 -0.198 0.000 1.275 257 C CA 1.007 59.980 59.018 -0.074 0.000 1.727 257 C CB -1.177 26.633 27.740 0.117 0.000 2.010 257 C HN 0.435 nan 8.230 nan 0.000 0.486 258 V N 0.770 120.588 119.914 -0.159 0.000 2.332 258 V HA -0.257 3.865 4.120 0.002 0.000 0.248 258 V C 2.643 178.672 176.094 -0.109 0.000 1.055 258 V CA 1.873 64.071 62.300 -0.171 0.000 1.038 258 V CB -0.634 31.112 31.823 -0.127 0.000 0.651 258 V HN 0.554 nan 8.190 nan 0.000 0.450 259 Q N -0.664 119.064 119.800 -0.119 0.000 2.123 259 Q HA -0.176 4.165 4.340 0.002 0.000 0.199 259 Q C 2.021 177.948 176.000 -0.123 0.000 0.966 259 Q CA 1.764 57.508 55.803 -0.099 0.000 0.845 259 Q CB -0.484 28.208 28.738 -0.078 0.000 0.907 259 Q HN 0.764 nan 8.270 nan 0.000 0.439 260 D N -0.240 120.013 120.400 -0.245 0.000 2.144 260 D HA -0.148 4.494 4.640 0.002 0.000 0.200 260 D C 1.621 177.946 176.300 0.041 0.000 0.978 260 D CA 0.611 54.503 54.000 -0.179 0.000 0.833 260 D CB -0.118 40.471 40.800 -0.351 0.000 0.961 260 D HN 0.153 nan 8.370 nan 0.000 0.470 261 F N 1.078 120.965 119.950 -0.106 0.000 2.113 261 F HA -0.057 4.471 4.527 0.002 0.000 0.297 261 F C 2.139 177.910 175.800 -0.049 0.000 1.103 261 F CA 1.283 59.226 58.000 -0.095 0.000 1.248 261 F CB -0.024 38.755 39.000 -0.369 0.000 0.999 261 F HN -0.184 nan 8.300 nan 0.000 0.475 262 K N 0.354 120.844 120.400 0.149 0.000 2.020 262 K HA -0.262 4.059 4.320 0.002 0.000 0.212 262 K C 2.203 178.796 176.600 -0.011 0.000 1.050 262 K CA 2.336 58.668 56.287 0.075 0.000 0.929 262 K CB -0.337 32.188 32.500 0.041 0.000 0.714 262 K HN 0.404 nan 8.250 nan 0.000 0.443 263 R N 0.955 121.441 120.500 -0.023 0.000 2.115 263 R HA -0.102 4.239 4.340 0.002 0.000 0.230 263 R C 1.817 178.085 176.300 -0.053 0.000 1.111 263 R CA 1.399 57.481 56.100 -0.031 0.000 0.976 263 R CB -0.260 30.028 30.300 -0.020 0.000 0.870 263 R HN 0.074 nan 8.270 nan 0.000 0.445 264 K N 0.389 120.738 120.400 -0.086 0.000 2.228 264 K HA 0.057 4.378 4.320 0.002 0.000 0.202 264 K C 0.416 176.909 176.600 -0.179 0.000 1.051 264 K CA 0.795 57.012 56.287 -0.118 0.000 0.960 264 K CB 0.193 32.623 32.500 -0.117 0.000 0.743 264 K HN 0.234 nan 8.250 nan 0.000 0.458 265 N N 0.632 119.188 118.700 -0.240 0.000 2.535 265 N HA 0.062 4.803 4.740 0.002 0.000 0.294 265 N C -0.712 174.753 175.510 -0.075 0.000 1.408 265 N CA 0.121 53.033 53.050 -0.230 0.000 0.927 265 N CB 1.164 39.343 38.487 -0.514 0.000 1.276 265 N HN 0.088 nan 8.380 nan 0.000 0.505 266 R N 0.703 121.175 120.500 -0.046 0.000 3.225 266 R HA -0.181 4.160 4.340 0.002 0.000 0.245 266 R C 1.233 177.542 176.300 0.015 0.000 0.928 266 R CA 1.610 57.704 56.100 -0.011 0.000 0.632 266 R CB -3.028 27.268 30.300 -0.007 0.000 1.038 266 R HN 0.770 nan 8.270 nan 0.000 0.461 267 G N -1.780 107.032 108.800 0.020 0.000 2.148 267 G HA2 -0.254 3.707 3.960 0.002 0.000 0.254 267 G HA3 -0.254 3.707 3.960 0.002 0.000 0.254 267 G C 0.431 175.378 174.900 0.077 0.000 0.981 267 G CA 0.433 45.557 45.100 0.039 0.000 0.670 267 G HN 1.170 nan 8.290 nan 0.000 0.528 268 M N 1.256 120.934 119.600 0.130 0.000 2.307 268 M HA 0.246 4.727 4.480 0.002 0.000 0.346 268 M C 0.304 176.728 176.300 0.206 0.000 1.552 268 M CA 0.256 55.698 55.300 0.237 0.000 1.116 268 M CB 0.295 33.139 32.600 0.407 0.000 1.889 268 M HN 0.323 nan 8.290 nan 0.000 0.460 269 D N 3.385 123.820 120.400 0.058 0.000 2.225 269 D HA 0.307 4.949 4.640 0.002 0.000 0.248 269 D C 0.407 176.458 176.300 -0.416 0.000 1.096 269 D CA -0.649 53.287 54.000 -0.107 0.000 0.863 269 D CB 0.974 41.730 40.800 -0.073 0.000 1.156 269 D HN 0.506 nan 8.370 nan 0.000 0.450 270 L N 1.587 122.425 121.223 -0.641 0.000 2.664 270 L HA 0.267 4.608 4.340 0.002 0.000 0.233 270 L C 1.844 178.329 176.870 -0.641 0.000 1.113 270 L CA 0.315 54.479 54.840 -1.126 0.000 0.896 270 L CB -1.187 40.115 42.059 -1.262 0.000 1.163 270 L HN 0.477 nan 8.230 nan 0.000 0.497 271 T N -3.053 111.278 114.554 -0.371 0.000 2.946 271 T HA -0.174 4.177 4.350 0.002 0.000 0.271 271 T C 1.639 176.248 174.700 -0.151 0.000 1.104 271 T CA 1.645 63.615 62.100 -0.216 0.000 1.114 271 T CB -1.221 67.561 68.868 -0.144 0.000 0.867 271 T HN 0.594 nan 8.240 nan 0.000 0.513 272 T N -1.166 113.296 114.554 -0.154 0.000 3.148 272 T HA 0.111 4.462 4.350 0.002 0.000 0.253 272 T C 0.749 175.428 174.700 -0.034 0.000 1.134 272 T CA -0.308 61.754 62.100 -0.064 0.000 1.051 272 T CB -0.348 68.505 68.868 -0.024 0.000 0.959 272 T HN 0.376 nan 8.240 nan 0.000 0.525 273 N N 0.994 119.646 118.700 -0.081 0.000 2.485 273 N HA 0.464 5.206 4.740 0.002 0.000 0.243 273 N C 1.201 176.687 175.510 -0.039 0.000 0.987 273 N CA 0.172 53.220 53.050 -0.004 0.000 0.940 273 N CB 1.490 40.031 38.487 0.090 0.000 1.122 273 N HN 0.239 nan 8.380 nan 0.000 0.509 274 A N 4.588 127.401 122.820 -0.011 0.000 1.908 274 A HA -0.178 4.143 4.320 0.002 0.000 0.218 274 A C 2.165 179.737 177.584 -0.020 0.000 1.181 274 A CA 1.216 53.245 52.037 -0.013 0.000 0.627 274 A CB -0.309 18.696 19.000 0.008 0.000 0.818 274 A HN 0.787 nan 8.150 nan 0.000 0.445 275 R N -0.505 119.991 120.500 -0.007 0.000 2.075 275 R HA -0.072 4.270 4.340 0.002 0.000 0.232 275 R C 2.333 178.618 176.300 -0.024 0.000 1.126 275 R CA 1.385 57.480 56.100 -0.008 0.000 0.963 275 R CB -0.409 29.896 30.300 0.008 0.000 0.858 275 R HN 0.438 nan 8.270 nan 0.000 0.435 276 A N 1.090 123.889 122.820 -0.036 0.000 1.877 276 A HA -0.172 4.149 4.320 0.002 0.000 0.216 276 A C 2.027 179.537 177.584 -0.122 0.000 1.186 276 A CA 1.165 53.151 52.037 -0.084 0.000 0.620 276 A CB -0.598 18.321 19.000 -0.136 0.000 0.822 276 A HN 0.354 nan 8.150 nan 0.000 0.443 277 L N -0.147 121.003 121.223 -0.122 0.000 2.056 277 L HA -0.104 4.237 4.340 0.002 0.000 0.207 277 L C 2.529 179.358 176.870 -0.069 0.000 1.078 277 L CA 2.281 57.054 54.840 -0.111 0.000 0.749 277 L CB -0.615 41.382 42.059 -0.103 0.000 0.901 277 L HN 0.531 nan 8.230 nan 0.000 0.433 278 R N -0.718 119.750 120.500 -0.052 0.000 2.070 278 R HA -0.169 4.172 4.340 0.002 0.000 0.233 278 R C 2.433 178.712 176.300 -0.036 0.000 1.137 278 R CA 1.609 57.683 56.100 -0.042 0.000 0.945 278 R CB -0.256 30.022 30.300 -0.036 0.000 0.845 278 R HN 0.268 nan 8.270 nan 0.000 0.430 279 R N 0.196 120.677 120.500 -0.031 0.000 2.083 279 R HA -0.171 4.170 4.340 0.002 0.000 0.237 279 R C 2.396 178.692 176.300 -0.006 0.000 1.137 279 R CA 1.616 57.707 56.100 -0.015 0.000 0.951 279 R CB -0.521 29.774 30.300 -0.008 0.000 0.851 279 R HN 0.228 nan 8.270 nan 0.000 0.434 280 L N 1.073 122.281 121.223 -0.025 0.000 2.046 280 L HA -0.161 4.180 4.340 0.002 0.000 0.208 280 L C 2.424 179.300 176.870 0.010 0.000 1.077 280 L CA 1.702 56.535 54.840 -0.012 0.000 0.747 280 L CB -0.423 41.588 42.059 -0.080 0.000 0.896 280 L HN 0.013 nan 8.230 nan 0.000 0.432 281 R N -1.349 119.146 120.500 -0.008 0.000 2.073 281 R HA -0.156 4.185 4.340 0.002 0.000 0.234 281 R C 2.081 178.382 176.300 0.001 0.000 1.134 281 R CA 2.074 58.174 56.100 0.000 0.000 0.952 281 R CB -0.543 29.746 30.300 -0.019 0.000 0.850 281 R HN 0.370 nan 8.270 nan 0.000 0.433 282 T N 1.086 115.633 114.554 -0.012 0.000 2.699 282 T HA -0.165 4.186 4.350 0.002 0.000 0.268 282 T C 1.729 176.428 174.700 -0.001 0.000 1.036 282 T CA 1.337 63.428 62.100 -0.016 0.000 1.147 282 T CB -0.163 68.692 68.868 -0.022 0.000 0.862 282 T HN 0.286 nan 8.240 nan 0.000 0.446 283 Q N 0.241 120.052 119.800 0.018 0.000 2.046 283 Q HA -0.021 4.320 4.340 0.002 0.000 0.200 283 Q C 2.809 178.831 176.000 0.037 0.000 0.975 283 Q CA 0.998 56.821 55.803 0.034 0.000 0.836 283 Q CB -1.078 27.698 28.738 0.064 0.000 0.896 283 Q HN 0.558 nan 8.270 nan 0.000 0.428 284 C N 1.580 120.913 119.300 0.054 0.000 2.413 284 C HA -0.131 4.330 4.460 0.002 0.000 0.276 284 C C 2.625 177.629 174.990 0.023 0.000 1.248 284 C CA 1.131 60.186 59.018 0.063 0.000 1.742 284 C CB -0.876 26.923 27.740 0.099 0.000 2.017 284 C HN 0.618 nan 8.230 nan 0.000 0.481 285 E N 1.356 121.566 120.200 0.018 0.000 2.106 285 E HA -0.246 4.106 4.350 0.002 0.000 0.192 285 E C 2.215 178.798 176.600 -0.028 0.000 0.984 285 E CA 1.226 57.628 56.400 0.003 0.000 0.806 285 E CB -0.394 29.305 29.700 -0.000 0.000 0.750 285 E HN 0.610 nan 8.360 nan 0.000 0.458 286 R N 0.279 120.763 120.500 -0.026 0.000 2.075 286 R HA -0.066 4.275 4.340 0.002 0.000 0.232 286 R C 2.488 178.756 176.300 -0.053 0.000 1.126 286 R CA 1.550 57.629 56.100 -0.035 0.000 0.963 286 R CB -0.363 29.925 30.300 -0.020 0.000 0.858 286 R HN 0.261 nan 8.270 nan 0.000 0.435 287 A N 1.008 123.796 122.820 -0.053 0.000 1.902 287 A HA -0.224 4.097 4.320 0.002 0.000 0.217 287 A C 2.051 179.518 177.584 -0.195 0.000 1.181 287 A CA 1.713 53.698 52.037 -0.086 0.000 0.623 287 A CB -0.510 18.462 19.000 -0.046 0.000 0.818 287 A HN 0.364 nan 8.150 nan 0.000 0.443 288 K N -0.633 119.623 120.400 -0.240 0.000 2.057 288 K HA -0.149 4.172 4.320 0.002 0.000 0.207 288 K C 2.344 178.795 176.600 -0.249 0.000 1.049 288 K CA 1.396 57.432 56.287 -0.418 0.000 0.931 288 K CB -0.196 32.157 32.500 -0.245 0.000 0.714 288 K HN 0.420 nan 8.250 nan 0.000 0.440 289 R N -0.136 120.287 120.500 -0.128 0.000 2.073 289 R HA -0.096 4.245 4.340 0.002 0.000 0.234 289 R C 2.134 178.385 176.300 -0.082 0.000 1.134 289 R CA 2.095 58.147 56.100 -0.080 0.000 0.952 289 R CB -0.312 29.955 30.300 -0.056 0.000 0.850 289 R HN 0.238 nan 8.270 nan 0.000 0.433 290 T N 1.388 115.890 114.554 -0.087 0.000 2.720 290 T HA -0.121 4.231 4.350 0.002 0.000 0.268 290 T C 1.669 176.323 174.700 -0.076 0.000 1.037 290 T CA 1.125 63.183 62.100 -0.069 0.000 1.144 290 T CB -0.106 68.726 68.868 -0.060 0.000 0.864 290 T HN 0.187 nan 8.240 nan 0.000 0.444 291 L N 0.890 122.039 121.223 -0.123 0.000 2.456 291 L HA -0.011 4.331 4.340 0.002 0.000 0.224 291 L C 2.430 179.262 176.870 -0.063 0.000 1.148 291 L CA 0.588 55.360 54.840 -0.112 0.000 0.825 291 L CB -0.348 41.580 42.059 -0.217 0.000 0.937 291 L HN 0.190 nan 8.230 nan 0.000 0.450 292 S N -1.168 114.493 115.700 -0.065 0.000 2.562 292 S HA -0.041 4.430 4.470 0.002 0.000 0.221 292 S C 1.847 176.430 174.600 -0.028 0.000 0.975 292 S CA 0.979 59.158 58.200 -0.036 0.000 0.918 292 S CB 0.127 63.307 63.200 -0.034 0.000 0.772 292 S HN 0.626 nan 8.310 nan 0.000 0.531 293 S N -0.909 114.773 115.700 -0.029 0.000 2.663 293 S HA 0.283 4.755 4.470 0.002 0.000 0.247 293 S C 0.570 175.159 174.600 -0.018 0.000 1.074 293 S CA -0.326 57.861 58.200 -0.021 0.000 0.955 293 S CB 0.277 63.464 63.200 -0.021 0.000 0.901 293 S HN 0.205 nan 8.310 nan 0.000 0.505 294 S N 1.450 117.137 115.700 -0.022 0.000 2.648 294 S HA 0.548 5.019 4.470 0.002 0.000 0.305 294 S C 0.738 175.331 174.600 -0.012 0.000 1.094 294 S CA 0.187 58.377 58.200 -0.017 0.000 0.983 294 S CB 1.651 64.839 63.200 -0.020 0.000 1.101 294 S HN 0.438 nan 8.310 nan 0.000 0.514 295 T N 0.165 114.716 114.554 -0.005 0.000 3.107 295 T HA 0.347 4.699 4.350 0.002 0.000 0.249 295 T C 0.198 174.900 174.700 0.003 0.000 1.096 295 T CA -0.009 62.093 62.100 0.003 0.000 1.012 295 T CB -0.121 68.750 68.868 0.005 0.000 0.977 295 T HN 0.508 nan 8.240 nan 0.000 0.527 296 Q N -0.056 119.740 119.800 -0.006 0.000 2.377 296 Q HA 0.732 5.074 4.340 0.002 0.000 0.279 296 Q C -1.691 174.299 176.000 -0.017 0.000 1.049 296 Q CA -0.695 55.103 55.803 -0.007 0.000 0.825 296 Q CB 2.686 31.422 28.738 -0.003 0.000 1.401 296 Q HN 0.385 nan 8.270 nan 0.000 0.404 297 A N 0.843 123.653 122.820 -0.017 0.000 2.539 297 A HA 0.860 5.182 4.320 0.002 0.000 0.296 297 A C -1.062 176.519 177.584 -0.004 0.000 1.073 297 A CA -0.485 51.539 52.037 -0.020 0.000 0.700 297 A CB 2.072 21.046 19.000 -0.044 0.000 1.296 297 A HN 0.467 nan 8.150 nan 0.000 0.405 298 T N 1.741 116.294 114.554 -0.002 0.000 2.809 298 T HA 0.504 4.856 4.350 0.002 0.000 0.284 298 T C -0.585 174.124 174.700 0.014 0.000 0.992 298 T CA 0.059 62.160 62.100 0.002 0.000 0.957 298 T CB 0.427 69.290 68.868 -0.008 0.000 0.942 298 T HN 0.426 nan 8.240 nan 0.000 0.439 299 I N 3.343 123.932 120.570 0.031 0.000 2.297 299 I HA 0.331 4.502 4.170 0.002 0.000 0.291 299 I C 0.406 176.541 176.117 0.030 0.000 1.033 299 I CA -0.233 61.108 61.300 0.068 0.000 1.253 299 I CB 0.778 38.873 38.000 0.159 0.000 1.396 299 I HN 0.520 nan 8.210 nan 0.000 0.476 300 E N 7.764 127.992 120.200 0.047 0.000 2.224 300 E HA 0.638 4.989 4.350 0.002 0.000 0.265 300 E C -1.604 175.050 176.600 0.091 0.000 0.878 300 E CA -0.648 55.776 56.400 0.040 0.000 0.759 300 E CB 1.581 31.289 29.700 0.014 0.000 1.164 300 E HN 0.496 nan 8.360 nan 0.000 0.414 301 L N 4.023 125.331 121.223 0.142 0.000 2.482 301 L HA 0.347 4.688 4.340 0.002 0.000 0.269 301 L C -1.058 175.903 176.870 0.151 0.000 0.967 301 L CA -0.963 53.965 54.840 0.146 0.000 0.851 301 L CB 1.895 44.058 42.059 0.173 0.000 1.242 301 L HN 0.478 nan 8.230 nan 0.000 0.404 302 D N 1.547 122.008 120.400 0.102 0.000 2.345 302 D HA 0.177 4.818 4.640 0.002 0.000 0.247 302 D C 0.654 177.013 176.300 0.098 0.000 1.108 302 D CA 0.318 54.373 54.000 0.093 0.000 0.894 302 D CB 1.274 42.110 40.800 0.060 0.000 1.203 302 D HN 0.655 nan 8.370 nan 0.000 0.430 303 S N 0.492 116.255 115.700 0.106 0.000 3.378 303 S HA -0.265 4.206 4.470 0.002 0.000 0.365 303 S C 0.941 175.604 174.600 0.106 0.000 0.951 303 S CA 0.253 58.513 58.200 0.100 0.000 1.274 303 S CB -1.471 61.765 63.200 0.059 0.000 0.915 303 S HN 0.469 nan 8.310 nan 0.000 0.513 304 L N -0.034 121.282 121.223 0.155 0.000 2.017 304 L HA 0.296 4.637 4.340 0.002 0.000 0.208 304 L C 0.657 177.587 176.870 0.099 0.000 1.073 304 L CA 1.913 56.812 54.840 0.100 0.000 0.745 304 L CB -0.215 41.894 42.059 0.084 0.000 0.894 304 L HN 0.860 nan 8.230 nan 0.000 0.432 305 Y N -0.585 119.706 120.300 -0.015 0.000 2.399 305 Y HA 0.346 4.898 4.550 0.002 0.000 0.327 305 Y C 0.087 176.046 175.900 0.099 0.000 1.111 305 Y CA -1.413 56.662 58.100 -0.041 0.000 1.047 305 Y CB 0.763 39.060 38.460 -0.272 0.000 1.259 305 Y HN 0.291 nan 8.280 nan 0.000 0.434 306 E N 4.113 124.085 120.200 -0.379 0.000 2.360 306 E HA -0.208 4.143 4.350 0.002 0.000 0.238 306 E C 1.109 177.667 176.600 -0.071 0.000 1.186 306 E CA 1.620 57.848 56.400 -0.287 0.000 0.719 306 E CB -1.169 28.291 29.700 -0.399 0.000 1.236 306 E HN 1.368 nan 8.360 nan 0.000 0.386 307 G N -0.742 108.048 108.800 -0.017 0.000 2.189 307 G HA2 -0.347 3.614 3.960 0.002 0.000 0.267 307 G HA3 -0.347 3.614 3.960 0.002 0.000 0.267 307 G C 0.376 175.320 174.900 0.072 0.000 0.975 307 G CA 0.394 45.509 45.100 0.025 0.000 0.644 307 G HN 0.438 nan 8.290 nan 0.000 0.537 308 I N 1.992 122.642 120.570 0.133 0.000 2.396 308 I HA 0.247 4.418 4.170 0.002 0.000 0.289 308 I C 0.050 176.320 176.117 0.255 0.000 1.056 308 I CA -0.706 60.706 61.300 0.187 0.000 1.365 308 I CB 0.620 38.768 38.000 0.247 0.000 1.407 308 I HN -0.046 nan 8.210 nan 0.000 0.509 309 D N 5.416 125.926 120.400 0.183 0.000 2.362 309 D HA 0.167 4.809 4.640 0.002 0.000 0.242 309 D C -0.844 175.637 176.300 0.301 0.000 1.132 309 D CA 0.324 54.443 54.000 0.198 0.000 0.907 309 D CB 0.892 41.757 40.800 0.109 0.000 1.195 309 D HN 0.356 nan 8.370 nan 0.000 0.429 310 Y N 0.008 120.400 120.300 0.154 0.000 2.457 310 Y HA 0.444 4.995 4.550 0.002 0.000 0.343 310 Y C -1.223 174.741 175.900 0.106 0.000 0.994 310 Y CA -0.637 57.563 58.100 0.167 0.000 1.031 310 Y CB 1.519 40.168 38.460 0.315 0.000 1.246 310 Y HN 0.386 nan 8.280 nan 0.000 0.449 311 S N 4.405 119.756 115.700 -0.582 0.000 2.533 311 S HA 0.795 5.266 4.470 0.002 0.000 0.271 311 S C -2.081 172.160 174.600 -0.598 0.000 1.143 311 S CA -0.834 57.082 58.200 -0.474 0.000 0.891 311 S CB 1.423 64.515 63.200 -0.179 0.000 1.105 311 S HN 0.927 nan 8.310 nan 0.000 0.468 312 V N 1.095 120.781 119.914 -0.380 0.000 2.891 312 V HA 0.811 4.932 4.120 0.002 0.000 0.304 312 V C -0.694 175.390 176.094 -0.017 0.000 1.171 312 V CA -0.263 61.937 62.300 -0.166 0.000 0.943 312 V CB 1.898 33.672 31.823 -0.082 0.000 1.037 312 V HN 1.584 nan 8.190 nan 0.000 0.427 313 A N 7.115 129.947 122.820 0.020 0.000 2.301 313 A HA 0.880 5.202 4.320 0.002 0.000 0.312 313 A C -0.695 176.925 177.584 0.061 0.000 1.182 313 A CA -0.415 51.639 52.037 0.029 0.000 0.826 313 A CB 0.505 19.513 19.000 0.014 0.000 1.134 313 A HN 0.785 nan 8.150 nan 0.000 0.501 314 I N 2.589 123.183 120.570 0.040 0.000 2.439 314 I HA 0.250 4.421 4.170 0.002 0.000 0.285 314 I C 0.567 176.685 176.117 0.001 0.000 1.021 314 I CA -0.369 60.939 61.300 0.014 0.000 1.091 314 I CB 2.131 40.141 38.000 0.017 0.000 1.242 314 I HN 0.753 nan 8.210 nan 0.000 0.439 315 S N 5.605 121.304 115.700 -0.002 0.000 2.617 315 S HA 0.326 4.797 4.470 0.002 0.000 0.269 315 S C 1.131 175.759 174.600 0.046 0.000 1.292 315 S CA -0.545 57.662 58.200 0.013 0.000 1.010 315 S CB 1.782 64.987 63.200 0.008 0.000 0.944 315 S HN 0.788 nan 8.310 nan 0.000 0.536 316 R N 0.922 121.458 120.500 0.059 0.000 2.091 316 R HA -0.121 4.220 4.340 0.002 0.000 0.238 316 R C 2.310 178.696 176.300 0.143 0.000 1.136 316 R CA 1.583 57.757 56.100 0.122 0.000 0.959 316 R CB -1.130 29.219 30.300 0.082 0.000 0.856 316 R HN 0.856 nan 8.270 nan 0.000 0.437 317 A N 1.221 124.082 122.820 0.068 0.000 1.908 317 A HA -0.245 4.076 4.320 0.002 0.000 0.218 317 A C 2.178 179.767 177.584 0.009 0.000 1.181 317 A CA 1.775 53.833 52.037 0.035 0.000 0.627 317 A CB -0.607 18.401 19.000 0.014 0.000 0.818 317 A HN 0.462 nan 8.150 nan 0.000 0.445 318 R N -1.312 119.185 120.500 -0.005 0.000 2.073 318 R HA -0.146 4.195 4.340 0.002 0.000 0.234 318 R C 1.883 178.147 176.300 -0.060 0.000 1.134 318 R CA 2.029 58.085 56.100 -0.074 0.000 0.952 318 R CB -0.735 29.478 30.300 -0.144 0.000 0.850 318 R HN 0.457 nan 8.270 nan 0.000 0.433 319 F N 1.640 121.523 119.950 -0.112 0.000 2.134 319 F HA -0.100 4.429 4.527 0.003 0.000 0.299 319 F C 1.685 177.463 175.800 -0.037 0.000 1.097 319 F CA 1.972 59.931 58.000 -0.068 0.000 1.264 319 F CB -0.234 38.762 39.000 -0.006 0.000 1.001 319 F HN 0.157 nan 8.300 nan 0.000 0.479 320 E N -0.024 120.098 120.200 -0.130 0.000 2.110 320 E HA -0.219 4.132 4.350 0.002 0.000 0.193 320 E C 2.118 178.569 176.600 -0.249 0.000 0.988 320 E CA 1.548 57.853 56.400 -0.159 0.000 0.804 320 E CB -0.227 29.501 29.700 0.047 0.000 0.745 320 E HN 0.586 nan 8.360 nan 0.000 0.458 321 E N 0.437 120.531 120.200 -0.176 0.000 2.106 321 E HA -0.139 4.212 4.350 0.002 0.000 0.192 321 E C 2.099 178.562 176.600 -0.228 0.000 0.984 321 E CA 0.581 56.881 56.400 -0.166 0.000 0.806 321 E CB 0.025 29.660 29.700 -0.109 0.000 0.750 321 E HN 0.240 nan 8.360 nan 0.000 0.458 322 L N -0.153 120.911 121.223 -0.265 0.000 2.201 322 L HA -0.142 4.199 4.340 0.002 0.000 0.212 322 L C 1.698 178.343 176.870 -0.375 0.000 1.105 322 L CA 0.526 55.214 54.840 -0.253 0.000 0.775 322 L CB 0.063 42.019 42.059 -0.173 0.000 0.913 322 L HN 0.252 nan 8.230 nan 0.000 0.440 323 C N -0.854 118.086 119.300 -0.601 0.000 2.881 323 C HA 0.400 4.861 4.460 0.002 0.000 0.290 323 C C 2.516 177.003 174.990 -0.839 0.000 1.362 323 C CA -0.418 58.113 59.018 -0.812 0.000 1.757 323 C CB -0.843 26.119 27.740 -1.296 0.000 2.265 323 C HN 0.492 nan 8.230 nan 0.000 0.600 324 A N 2.849 125.366 122.820 -0.505 0.000 1.873 324 A HA -0.275 4.046 4.320 0.002 0.000 0.218 324 A C 2.084 179.546 177.584 -0.204 0.000 1.193 324 A CA 2.606 54.473 52.037 -0.284 0.000 0.629 324 A CB -0.604 18.289 19.000 -0.179 0.000 0.826 324 A HN 0.674 nan 8.150 nan 0.000 0.447 325 D N -1.374 118.879 120.400 -0.246 0.000 2.123 325 D HA -0.232 4.409 4.640 0.002 0.000 0.196 325 D C 1.693 177.966 176.300 -0.045 0.000 0.992 325 D CA 1.741 55.641 54.000 -0.168 0.000 0.833 325 D CB -0.750 39.901 40.800 -0.249 0.000 0.954 325 D HN 0.497 nan 8.370 nan 0.000 0.455 326 Y N 0.428 120.668 120.300 -0.099 0.000 2.109 326 Y HA -0.071 4.480 4.550 0.002 0.000 0.285 326 Y C 2.547 178.526 175.900 0.130 0.000 1.131 326 Y CA 0.368 58.485 58.100 0.029 0.000 1.121 326 Y CB -1.159 37.391 38.460 0.150 0.000 0.987 326 Y HN -0.116 nan 8.280 nan 0.000 0.495 327 F N 0.072 120.100 119.950 0.131 0.000 2.126 327 F HA -0.197 4.331 4.527 0.002 0.000 0.299 327 F C 2.540 178.349 175.800 0.015 0.000 1.096 327 F CA 1.462 59.457 58.000 -0.007 0.000 1.255 327 F CB -1.242 37.692 39.000 -0.111 0.000 0.997 327 F HN -0.012 nan 8.300 nan 0.000 0.479 328 R N 1.100 121.713 120.500 0.189 0.000 2.115 328 R HA 0.012 4.353 4.340 0.002 0.000 0.230 328 R C 2.032 178.405 176.300 0.123 0.000 1.111 328 R CA 1.314 57.488 56.100 0.124 0.000 0.976 328 R CB -1.022 29.323 30.300 0.075 0.000 0.870 328 R HN 0.141 nan 8.270 nan 0.000 0.445 329 A N -0.359 122.545 122.820 0.140 0.000 2.125 329 A HA -0.121 4.200 4.320 0.002 0.000 0.219 329 A C 1.978 179.653 177.584 0.151 0.000 1.156 329 A CA 1.752 53.874 52.037 0.142 0.000 0.671 329 A CB -1.016 18.085 19.000 0.170 0.000 0.794 329 A HN 0.623 nan 8.150 nan 0.000 0.459 330 T N -2.197 112.421 114.554 0.106 0.000 2.995 330 T HA 0.035 4.386 4.350 0.002 0.000 0.269 330 T C 1.692 176.576 174.700 0.306 0.000 1.091 330 T CA 1.136 63.279 62.100 0.071 0.000 1.128 330 T CB -0.400 68.429 68.868 -0.066 0.000 0.891 330 T HN 0.342 nan 8.240 nan 0.000 0.492 331 L N 0.507 121.826 121.223 0.160 0.000 2.179 331 L HA 0.207 4.548 4.340 0.002 0.000 0.208 331 L C 3.301 180.138 176.870 -0.054 0.000 1.096 331 L CA 0.816 55.649 54.840 -0.011 0.000 0.779 331 L CB -0.758 41.278 42.059 -0.038 0.000 0.922 331 L HN 0.366 nan 8.230 nan 0.000 0.443 332 A N 1.106 123.959 122.820 0.056 0.000 1.883 332 A HA -0.128 4.193 4.320 0.002 0.000 0.217 332 A C -0.058 177.545 177.584 0.033 0.000 1.186 332 A CA 1.632 53.700 52.037 0.050 0.000 0.624 332 A CB -1.760 17.284 19.000 0.073 0.000 0.822 332 A HN 0.273 nan 8.150 nan 0.000 0.444 333 P HA -0.085 nan 4.420 nan 0.000 0.218 333 P C 1.555 178.832 177.300 -0.039 0.000 1.149 333 P CA 1.150 64.239 63.100 -0.019 0.000 0.817 333 P CB -0.140 31.494 31.700 -0.110 0.000 0.785 334 V N 0.302 120.192 119.914 -0.040 0.000 2.287 334 V HA -0.236 3.885 4.120 0.002 0.000 0.248 334 V C 2.467 178.519 176.094 -0.071 0.000 1.053 334 V CA 1.789 64.043 62.300 -0.078 0.000 1.027 334 V CB -1.003 30.661 31.823 -0.264 0.000 0.646 334 V HN 0.163 nan 8.190 nan 0.000 0.447 335 E N 0.010 120.155 120.200 -0.092 0.000 2.106 335 E HA -0.232 4.119 4.350 0.002 0.000 0.192 335 E C 2.314 178.958 176.600 0.073 0.000 0.984 335 E CA 1.203 57.657 56.400 0.090 0.000 0.806 335 E CB -0.088 29.689 29.700 0.128 0.000 0.750 335 E HN 0.552 nan 8.360 nan 0.000 0.458 336 K N 0.764 121.185 120.400 0.035 0.000 2.002 336 K HA -0.149 4.173 4.320 0.002 0.000 0.209 336 K C 2.282 178.901 176.600 0.032 0.000 1.048 336 K CA 1.744 58.048 56.287 0.027 0.000 0.930 336 K CB -0.125 32.379 32.500 0.007 0.000 0.714 336 K HN 0.094 nan 8.250 nan 0.000 0.438 337 V N -0.405 119.527 119.914 0.030 0.000 2.407 337 V HA -0.218 3.904 4.120 0.002 0.000 0.248 337 V C 2.168 178.305 176.094 0.071 0.000 1.055 337 V CA 1.510 63.836 62.300 0.043 0.000 1.049 337 V CB -0.738 31.108 31.823 0.038 0.000 0.662 337 V HN 0.227 nan 8.190 nan 0.000 0.455 338 L N 0.457 121.739 121.223 0.098 0.000 2.046 338 L HA -0.079 4.263 4.340 0.002 0.000 0.208 338 L C 3.261 180.180 176.870 0.081 0.000 1.077 338 L CA 2.367 57.275 54.840 0.114 0.000 0.747 338 L CB -1.004 41.149 42.059 0.157 0.000 0.896 338 L HN 0.511 nan 8.230 nan 0.000 0.432 339 K N -0.251 120.190 120.400 0.069 0.000 2.025 339 K HA -0.189 4.132 4.320 0.002 0.000 0.207 339 K C 1.711 178.336 176.600 0.042 0.000 1.049 339 K CA 1.911 58.229 56.287 0.051 0.000 0.933 339 K CB -0.990 31.538 32.500 0.046 0.000 0.714 339 K HN 0.278 nan 8.250 nan 0.000 0.438 340 D N 0.145 120.569 120.400 0.040 0.000 2.144 340 D HA -0.005 4.636 4.640 0.002 0.000 0.199 340 D C 1.883 178.205 176.300 0.037 0.000 0.984 340 D CA 1.566 55.586 54.000 0.033 0.000 0.834 340 D CB -0.166 40.650 40.800 0.027 0.000 0.955 340 D HN 0.498 nan 8.370 nan 0.000 0.465 341 A N -0.184 122.664 122.820 0.046 0.000 2.251 341 A HA 0.427 4.748 4.320 0.002 0.000 0.209 341 A C 1.533 179.145 177.584 0.047 0.000 1.187 341 A CA 0.709 52.775 52.037 0.049 0.000 0.823 341 A CB -0.397 18.639 19.000 0.059 0.000 0.846 341 A HN 0.200 nan 8.150 nan 0.000 0.486 342 G N -0.519 108.308 108.800 0.045 0.000 2.371 342 G HA2 -0.253 3.708 3.960 0.002 0.000 0.299 342 G HA3 -0.253 3.708 3.960 0.002 0.000 0.299 342 G C -0.128 174.799 174.900 0.044 0.000 1.014 342 G CA 0.846 45.970 45.100 0.040 0.000 1.097 342 G HN 0.599 nan 8.290 nan 0.000 0.512 343 M N 0.153 119.786 119.600 0.056 0.000 2.464 343 M HA 0.374 4.855 4.480 0.002 0.000 0.308 343 M C -0.807 175.532 176.300 0.065 0.000 1.127 343 M CA -0.952 54.385 55.300 0.062 0.000 0.913 343 M CB 1.528 34.176 32.600 0.081 0.000 1.689 343 M HN 0.195 nan 8.290 nan 0.000 0.445 344 D N 2.938 123.368 120.400 0.050 0.000 2.304 344 D HA 0.121 4.762 4.640 0.002 0.000 0.247 344 D C 0.624 176.964 176.300 0.067 0.000 1.089 344 D CA 0.079 54.101 54.000 0.036 0.000 0.910 344 D CB 1.372 42.179 40.800 0.012 0.000 1.199 344 D HN 0.715 nan 8.370 nan 0.000 0.426 345 K N 2.174 122.609 120.400 0.059 0.000 2.209 345 K HA -0.205 4.116 4.320 0.002 0.000 0.204 345 K C 1.953 178.653 176.600 0.167 0.000 1.048 345 K CA 1.176 57.548 56.287 0.142 0.000 0.940 345 K CB -0.377 32.075 32.500 -0.080 0.000 0.729 345 K HN 0.288 nan 8.250 nan 0.000 0.451 346 R N 1.692 122.222 120.500 0.052 0.000 2.120 346 R HA -0.018 4.323 4.340 0.002 0.000 0.234 346 R C 2.174 178.452 176.300 -0.036 0.000 1.123 346 R CA 1.995 58.104 56.100 0.014 0.000 0.975 346 R CB -1.436 28.853 30.300 -0.017 0.000 0.866 346 R HN 0.434 nan 8.270 nan 0.000 0.446 347 S N 0.081 115.763 115.700 -0.029 0.000 2.515 347 S HA 0.075 4.547 4.470 0.002 0.000 0.231 347 S C 0.651 175.155 174.600 -0.159 0.000 0.987 347 S CA 0.497 58.637 58.200 -0.100 0.000 0.936 347 S CB -0.006 63.185 63.200 -0.014 0.000 0.766 347 S HN 0.367 nan 8.310 nan 0.000 0.528 348 V N 2.868 122.762 119.914 -0.033 0.000 2.446 348 V HA 0.070 4.192 4.120 0.002 0.000 0.276 348 V C 0.867 176.887 176.094 -0.124 0.000 1.030 348 V CA 0.119 62.413 62.300 -0.009 0.000 1.033 348 V CB 0.331 32.195 31.823 0.068 0.000 0.993 348 V HN 0.397 nan 8.190 nan 0.000 0.477 349 H N 1.190 120.241 119.070 -0.031 0.000 2.415 349 H HA 0.158 4.716 4.556 0.002 0.000 0.297 349 H C 0.130 175.406 175.328 -0.086 0.000 1.048 349 H CA 0.875 56.897 56.048 -0.044 0.000 1.365 349 H CB 0.336 30.080 29.762 -0.030 0.000 1.421 349 H HN 0.622 nan 8.280 nan 0.000 0.533 350 D N 0.115 120.520 120.400 0.009 0.000 2.879 350 D HA 0.274 4.915 4.640 0.002 0.000 0.236 350 D C -0.997 175.187 176.300 -0.193 0.000 1.171 350 D CA -0.418 53.525 54.000 -0.096 0.000 0.868 350 D CB 3.402 44.161 40.800 -0.069 0.000 1.598 350 D HN -0.175 nan 8.370 nan 0.000 0.497 351 V N 1.936 121.686 119.914 -0.274 0.000 2.304 351 V HA 0.212 4.333 4.120 0.002 0.000 0.278 351 V C 0.122 176.078 176.094 -0.231 0.000 1.018 351 V CA -0.726 61.386 62.300 -0.314 0.000 0.814 351 V CB 1.539 33.047 31.823 -0.525 0.000 1.021 351 V HN 0.311 nan 8.190 nan 0.000 0.440 352 V N 6.646 126.459 119.914 -0.170 0.000 2.407 352 V HA 0.405 4.526 4.120 0.002 0.000 0.278 352 V C 0.067 176.141 176.094 -0.034 0.000 1.037 352 V CA -0.432 61.742 62.300 -0.209 0.000 0.900 352 V CB 1.561 33.254 31.823 -0.217 0.000 0.983 352 V HN 0.623 nan 8.190 nan 0.000 0.459 353 L N 6.113 127.316 121.223 -0.034 0.000 2.257 353 L HA 0.579 4.920 4.340 0.002 0.000 0.290 353 L C -0.531 176.427 176.870 0.147 0.000 1.044 353 L CA -0.420 54.481 54.840 0.101 0.000 0.810 353 L CB 1.361 43.445 42.059 0.043 0.000 1.193 353 L HN 0.361 nan 8.230 nan 0.000 0.425 354 V N 1.944 121.977 119.914 0.199 0.000 2.680 354 V HA 0.900 5.021 4.120 0.002 0.000 0.309 354 V C 0.323 176.538 176.094 0.202 0.000 1.052 354 V CA -0.549 61.859 62.300 0.179 0.000 0.908 354 V CB 1.644 33.550 31.823 0.140 0.000 1.001 354 V HN 0.969 nan 8.190 nan 0.000 0.431 355 G N 2.885 111.801 108.800 0.195 0.000 2.907 355 G HA2 0.191 4.152 3.960 0.002 0.000 0.686 355 G HA3 0.191 4.152 3.960 0.002 0.000 0.686 355 G C 0.670 175.701 174.900 0.217 0.000 1.115 355 G CA -0.121 45.116 45.100 0.229 0.000 0.760 355 G HN 1.350 nan 8.290 nan 0.000 0.620 356 G N 0.606 109.542 108.800 0.226 0.000 2.503 356 G HA2 -0.100 3.861 3.960 0.002 0.000 0.221 356 G HA3 -0.100 3.861 3.960 0.002 0.000 0.221 356 G C 2.068 177.058 174.900 0.150 0.000 1.131 356 G CA 2.063 47.255 45.100 0.154 0.000 0.756 356 G HN 1.516 nan 8.290 nan 0.000 0.572 357 S N 0.297 116.126 115.700 0.215 0.000 2.507 357 S HA -0.099 4.373 4.470 0.002 0.000 0.235 357 S C 2.490 177.148 174.600 0.098 0.000 0.988 357 S CA 1.570 59.895 58.200 0.209 0.000 0.944 357 S CB -0.329 63.127 63.200 0.427 0.000 0.762 357 S HN 0.754 nan 8.310 nan 0.000 0.526 358 T N -0.016 114.617 114.554 0.132 0.000 3.085 358 T HA 0.098 4.449 4.350 0.002 0.000 0.263 358 T C 1.511 176.212 174.700 0.000 0.000 1.127 358 T CA 0.333 62.482 62.100 0.083 0.000 1.103 358 T CB -0.187 68.782 68.868 0.168 0.000 0.921 358 T HN 0.267 nan 8.240 nan 0.000 0.510 359 R N 0.336 120.846 120.500 0.015 0.000 2.236 359 R HA 0.272 4.613 4.340 0.002 0.000 0.208 359 R C 0.391 176.664 176.300 -0.046 0.000 1.036 359 R CA 0.112 56.207 56.100 -0.008 0.000 1.001 359 R CB -0.338 29.969 30.300 0.011 0.000 0.896 359 R HN 0.478 nan 8.270 nan 0.000 0.464 360 I N 2.880 123.400 120.570 -0.084 0.000 2.664 360 I HA -0.046 4.126 4.170 0.002 0.000 0.284 360 I C -1.473 174.538 176.117 -0.178 0.000 1.154 360 I CA -1.251 59.966 61.300 -0.138 0.000 1.402 360 I CB 0.679 38.515 38.000 -0.273 0.000 1.395 360 I HN -0.170 nan 8.210 nan 0.000 0.545 361 P HA -0.221 nan 4.420 nan 0.000 0.216 361 P C 1.531 178.748 177.300 -0.139 0.000 1.153 361 P CA 1.201 64.243 63.100 -0.096 0.000 0.858 361 P CB 0.192 31.865 31.700 -0.046 0.000 0.789 362 K N -0.097 120.193 120.400 -0.183 0.000 2.097 362 K HA -0.098 4.223 4.320 0.002 0.000 0.206 362 K C 1.786 178.206 176.600 -0.300 0.000 1.049 362 K CA 1.326 57.492 56.287 -0.201 0.000 0.933 362 K CB -1.174 31.237 32.500 -0.149 0.000 0.717 362 K HN -0.101 nan 8.250 nan 0.000 0.442 363 V N 1.098 120.715 119.914 -0.495 0.000 2.295 363 V HA -0.264 3.858 4.120 0.002 0.000 0.246 363 V C 2.383 178.300 176.094 -0.295 0.000 1.049 363 V CA 2.018 64.058 62.300 -0.433 0.000 1.024 363 V CB -0.556 30.980 31.823 -0.478 0.000 0.648 363 V HN 0.420 nan 8.190 nan 0.000 0.447 364 Q N -0.233 119.426 119.800 -0.235 0.000 2.084 364 Q HA -0.190 4.151 4.340 0.002 0.000 0.202 364 Q C 2.409 178.329 176.000 -0.133 0.000 0.978 364 Q CA 1.830 57.523 55.803 -0.182 0.000 0.844 364 Q CB -0.398 28.266 28.738 -0.124 0.000 0.898 364 Q HN 0.680 nan 8.270 nan 0.000 0.426 365 A N 0.648 123.403 122.820 -0.108 0.000 1.969 365 A HA -0.123 4.199 4.320 0.002 0.000 0.218 365 A C 2.036 179.595 177.584 -0.040 0.000 1.169 365 A CA 0.851 52.852 52.037 -0.060 0.000 0.635 365 A CB -0.524 18.446 19.000 -0.050 0.000 0.810 365 A HN 0.267 nan 8.150 nan 0.000 0.445 366 L N -0.613 120.570 121.223 -0.067 0.000 2.017 366 L HA -0.194 4.148 4.340 0.002 0.000 0.208 366 L C 2.418 179.296 176.870 0.013 0.000 1.073 366 L CA 1.569 56.396 54.840 -0.022 0.000 0.745 366 L CB -0.532 41.506 42.059 -0.035 0.000 0.894 366 L HN 0.411 nan 8.230 nan 0.000 0.432 367 I N -1.052 119.468 120.570 -0.082 0.000 2.439 367 I HA -0.270 3.902 4.170 0.002 0.000 0.251 367 I C 2.593 178.824 176.117 0.190 0.000 1.139 367 I CA 1.055 62.349 61.300 -0.011 0.000 1.438 367 I CB -0.389 37.413 38.000 -0.330 0.000 1.085 367 I HN 0.297 nan 8.210 nan 0.000 0.427 368 Q N 0.817 120.660 119.800 0.072 0.000 2.119 368 Q HA -0.239 4.102 4.340 0.002 0.000 0.201 368 Q C 2.139 178.205 176.000 0.110 0.000 0.972 368 Q CA 1.411 57.269 55.803 0.092 0.000 0.847 368 Q CB 0.138 28.886 28.738 0.017 0.000 0.903 368 Q HN 0.311 nan 8.270 nan 0.000 0.433 369 E N -0.138 120.109 120.200 0.078 0.000 2.107 369 E HA -0.137 4.214 4.350 0.002 0.000 0.191 369 E C 1.399 178.019 176.600 0.033 0.000 0.982 369 E CA 0.697 57.126 56.400 0.047 0.000 0.809 369 E CB -0.364 29.352 29.700 0.028 0.000 0.756 369 E HN 0.385 nan 8.360 nan 0.000 0.459 370 F N -0.289 119.627 119.950 -0.056 0.000 2.091 370 F HA -0.156 4.372 4.527 0.001 0.000 0.299 370 F C 1.217 176.836 175.800 -0.302 0.000 1.103 370 F CA 1.349 59.237 58.000 -0.187 0.000 1.228 370 F CB -0.156 38.699 39.000 -0.241 0.000 0.984 370 F HN -0.003 nan 8.300 nan 0.000 0.477 371 F N 1.222 121.216 119.950 0.073 0.000 2.701 371 F HA 0.194 4.723 4.527 0.003 0.000 0.295 371 F C 0.402 176.171 175.800 -0.051 0.000 1.165 371 F CA -0.179 57.822 58.000 0.001 0.000 1.399 371 F CB -1.363 37.683 39.000 0.076 0.000 0.996 371 F HN -0.025 nan 8.300 nan 0.000 0.513 372 N N 0.664 119.369 118.700 0.008 0.000 2.699 372 N HA -0.222 4.519 4.740 0.002 0.000 0.256 372 N C 1.118 176.643 175.510 0.024 0.000 0.993 372 N CA 0.483 53.526 53.050 -0.011 0.000 0.759 372 N CB -1.212 37.248 38.487 -0.045 0.000 0.906 372 N HN 0.644 nan 8.380 nan 0.000 0.541 373 G N -0.753 108.072 108.800 0.042 0.000 2.179 373 G HA2 -0.428 3.534 3.960 0.002 0.000 0.260 373 G HA3 -0.428 3.534 3.960 0.002 0.000 0.260 373 G C 0.146 175.066 174.900 0.032 0.000 0.977 373 G CA 0.509 45.627 45.100 0.029 0.000 0.641 373 G HN 0.694 nan 8.290 nan 0.000 0.533 374 K N 1.339 121.775 120.400 0.059 0.000 2.472 374 K HA 0.195 4.517 4.320 0.002 0.000 0.280 374 K C 0.233 176.829 176.600 -0.007 0.000 1.028 374 K CA -0.034 56.269 56.287 0.026 0.000 1.045 374 K CB 0.278 32.800 32.500 0.038 0.000 0.902 374 K HN 0.215 nan 8.250 nan 0.000 0.478 375 E N 5.688 125.872 120.200 -0.027 0.000 2.344 375 E HA 0.112 4.463 4.350 0.002 0.000 0.270 375 E C -2.008 174.545 176.600 -0.079 0.000 1.021 375 E CA -1.581 54.795 56.400 -0.041 0.000 0.887 375 E CB 0.797 30.479 29.700 -0.030 0.000 0.997 375 E HN 0.574 nan 8.360 nan 0.000 0.429 376 P HA 0.222 nan 4.420 nan 0.000 0.280 376 P C -0.546 176.664 177.300 -0.150 0.000 1.272 376 P CA -0.649 62.365 63.100 -0.143 0.000 0.819 376 P CB 0.793 32.409 31.700 -0.139 0.000 1.122 377 C N 1.674 120.823 119.300 -0.251 0.000 2.289 377 C HA 0.271 4.732 4.460 0.002 0.000 0.340 377 C C 1.524 176.325 174.990 -0.316 0.000 1.152 377 C CA -0.102 58.681 59.018 -0.392 0.000 1.650 377 C CB -1.702 25.543 27.740 -0.824 0.000 2.203 377 C HN 0.645 nan 8.230 nan 0.000 0.511 378 K N 1.651 122.032 120.400 -0.032 0.000 2.517 378 K HA 0.305 4.626 4.320 0.002 0.000 0.210 378 K C 1.410 178.114 176.600 0.173 0.000 1.166 378 K CA 0.363 56.699 56.287 0.082 0.000 1.030 378 K CB -0.011 32.500 32.500 0.018 0.000 0.974 378 K HN 0.406 nan 8.250 nan 0.000 0.585 379 A N 2.064 125.019 122.820 0.225 0.000 1.917 379 A HA -0.020 4.302 4.320 0.002 0.000 0.219 379 A C 1.112 178.724 177.584 0.046 0.000 1.182 379 A CA 0.836 52.949 52.037 0.127 0.000 0.633 379 A CB -0.643 18.428 19.000 0.119 0.000 0.819 379 A HN 0.362 nan 8.150 nan 0.000 0.448 380 I N 0.775 121.346 120.570 0.003 0.000 2.529 380 I HA 0.009 4.180 4.170 0.002 0.000 0.284 380 I C 0.506 176.630 176.117 0.011 0.000 1.082 380 I CA -0.561 60.649 61.300 -0.149 0.000 1.406 380 I CB 0.304 37.976 38.000 -0.546 0.000 1.405 380 I HN 0.230 nan 8.210 nan 0.000 0.548 381 N N 9.121 127.829 118.700 0.013 0.000 2.236 381 N HA -0.059 4.682 4.740 0.002 0.000 0.274 381 N C -1.475 174.084 175.510 0.082 0.000 1.339 381 N CA -0.770 52.309 53.050 0.049 0.000 0.845 381 N CB 0.964 39.478 38.487 0.045 0.000 1.091 381 N HN 0.368 nan 8.380 nan 0.000 0.489 382 P HA -0.078 nan 4.420 nan 0.000 0.222 382 P C 0.216 177.608 177.300 0.154 0.000 1.147 382 P CA 0.962 64.143 63.100 0.136 0.000 0.790 382 P CB 0.437 32.217 31.700 0.133 0.000 0.780 383 D N -0.092 120.396 120.400 0.146 0.000 2.347 383 D HA -0.030 4.611 4.640 0.002 0.000 0.213 383 D C 1.456 177.865 176.300 0.182 0.000 0.985 383 D CA 0.759 54.882 54.000 0.205 0.000 0.879 383 D CB 0.180 41.054 40.800 0.123 0.000 0.919 383 D HN 0.390 nan 8.370 nan 0.000 0.526 384 E N -0.179 120.100 120.200 0.132 0.000 2.490 384 E HA 0.215 4.566 4.350 0.002 0.000 0.209 384 E C 1.836 178.522 176.600 0.144 0.000 0.971 384 E CA -0.025 56.451 56.400 0.126 0.000 0.988 384 E CB 0.582 30.348 29.700 0.109 0.000 1.029 384 E HN 0.036 nan 8.360 nan 0.000 0.496 385 A N 1.119 124.012 122.820 0.122 0.000 1.940 385 A HA -0.166 4.156 4.320 0.002 0.000 0.219 385 A C 2.358 180.020 177.584 0.130 0.000 1.176 385 A CA 1.259 53.358 52.037 0.103 0.000 0.631 385 A CB -0.586 18.496 19.000 0.137 0.000 0.814 385 A HN 0.118 nan 8.150 nan 0.000 0.446 386 V N -0.415 119.562 119.914 0.106 0.000 2.358 386 V HA -0.200 3.921 4.120 0.002 0.000 0.246 386 V C 3.036 179.174 176.094 0.072 0.000 1.047 386 V CA 1.848 64.188 62.300 0.066 0.000 1.035 386 V CB -1.147 30.688 31.823 0.018 0.000 0.658 386 V HN 0.614 nan 8.190 nan 0.000 0.452 387 A N -1.265 121.606 122.820 0.086 0.000 1.933 387 A HA -0.255 4.066 4.320 0.002 0.000 0.218 387 A C 2.137 179.781 177.584 0.100 0.000 1.175 387 A CA 1.898 53.977 52.037 0.070 0.000 0.628 387 A CB -0.758 18.278 19.000 0.060 0.000 0.814 387 A HN 0.642 nan 8.150 nan 0.000 0.444 388 Y N 0.471 120.785 120.300 0.022 0.000 2.097 388 Y HA -0.140 4.412 4.550 0.002 0.000 0.282 388 Y C 2.539 178.462 175.900 0.039 0.000 1.152 388 Y CA 1.650 59.770 58.100 0.034 0.000 1.136 388 Y CB -0.504 37.957 38.460 0.001 0.000 0.975 388 Y HN 0.295 nan 8.280 nan 0.000 0.498 389 G N -0.616 108.357 108.800 0.288 0.000 2.422 389 G HA2 -0.249 3.712 3.960 0.002 0.000 0.218 389 G HA3 -0.249 3.712 3.960 0.002 0.000 0.218 389 G C 1.730 176.666 174.900 0.061 0.000 1.146 389 G CA 0.791 45.991 45.100 0.166 0.000 0.769 389 G HN 0.578 nan 8.290 nan 0.000 0.547 390 A N 1.122 123.965 122.820 0.038 0.000 1.930 390 A HA 0.324 4.645 4.320 0.002 0.000 0.217 390 A C 2.787 180.371 177.584 0.001 0.000 1.175 390 A CA 2.091 54.128 52.037 0.000 0.000 0.627 390 A CB -0.682 18.315 19.000 -0.004 0.000 0.815 390 A HN 0.714 nan 8.150 nan 0.000 0.443 391 A N -0.560 122.266 122.820 0.011 0.000 1.930 391 A HA 0.043 4.365 4.320 0.002 0.000 0.217 391 A C 2.208 179.801 177.584 0.014 0.000 1.175 391 A CA 1.676 53.722 52.037 0.014 0.000 0.627 391 A CB -0.815 18.180 19.000 -0.008 0.000 0.815 391 A HN 0.354 nan 8.150 nan 0.000 0.443 392 V N -0.148 119.757 119.914 -0.014 0.000 2.295 392 V HA -0.281 3.840 4.120 0.002 0.000 0.246 392 V C 2.743 178.753 176.094 -0.140 0.000 1.049 392 V CA 2.350 64.575 62.300 -0.125 0.000 1.024 392 V CB -0.766 31.014 31.823 -0.070 0.000 0.648 392 V HN 0.714 nan 8.190 nan 0.000 0.447 393 Q N 0.611 120.370 119.800 -0.070 0.000 2.124 393 Q HA -0.138 4.203 4.340 0.002 0.000 0.202 393 Q C 2.081 178.046 176.000 -0.059 0.000 0.977 393 Q CA 2.177 57.941 55.803 -0.065 0.000 0.850 393 Q CB -0.559 28.148 28.738 -0.052 0.000 0.901 393 Q HN 0.597 nan 8.270 nan 0.000 0.429 394 A N 0.096 122.892 122.820 -0.040 0.000 1.930 394 A HA 0.006 4.328 4.320 0.002 0.000 0.217 394 A C 2.265 179.833 177.584 -0.028 0.000 1.175 394 A CA 1.665 53.689 52.037 -0.022 0.000 0.627 394 A CB -1.056 17.944 19.000 0.000 0.000 0.815 394 A HN 0.517 nan 8.150 nan 0.000 0.443 395 A N -0.184 122.606 122.820 -0.051 0.000 1.930 395 A HA -0.015 4.306 4.320 0.002 0.000 0.217 395 A C 2.080 179.592 177.584 -0.119 0.000 1.175 395 A CA 1.357 53.349 52.037 -0.074 0.000 0.627 395 A CB -0.539 18.359 19.000 -0.170 0.000 0.815 395 A HN 0.486 nan 8.150 nan 0.000 0.443 396 I N -0.418 120.063 120.570 -0.148 0.000 2.226 396 I HA -0.232 3.939 4.170 0.002 0.000 0.245 396 I C 2.029 178.107 176.117 -0.065 0.000 1.100 396 I CA 1.139 62.367 61.300 -0.119 0.000 1.374 396 I CB -0.185 37.745 38.000 -0.117 0.000 1.057 396 I HN 0.267 nan 8.210 nan 0.000 0.413 397 L N -0.177 121.016 121.223 -0.049 0.000 2.418 397 L HA -0.020 4.321 4.340 0.002 0.000 0.218 397 L C 1.033 177.892 176.870 -0.019 0.000 1.125 397 L CA 0.036 54.859 54.840 -0.028 0.000 0.835 397 L CB -0.596 41.450 42.059 -0.023 0.000 0.953 397 L HN 0.254 nan 8.230 nan 0.000 0.454 398 N N 0.000 118.690 118.700 -0.017 0.000 1.763 398 N HA 0.000 4.741 4.740 0.002 0.000 0.220 398 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 398 N CB 0.000 38.492 38.487 0.008 0.000 1.341 398 N HN 0.000 nan 8.380 nan 0.000 0.667