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 3n6h_1_C DATA FIRST_RESID 7 DATA SEQUENCE SVPVITDXKV IPVAGHDSXL XNVGGAHSPY FTRNIVILTD NSGHTGVGEA DATA SEQUENCE PGGATIENAL TEAIPHVVGR PISILNKIVN DXHNXXXXXX XXXXXXXXXT DATA SEQUENCE FELRVNAVAA LEAALLDLXG QFLGVPVAEL LGPGKQRDEV TVLGYLFYVG DATA SEQUENCE DDKITDLPYQ QPVTGKHEWY DIRRKKAXDT QAVIELAAAS KDRYGFKDFK DATA SEQUENCE LKGGVFEGSK EIDTVIELKK HFPDARITLD PNGCWSLDEA IQLCKGLNDV DATA SEQUENCE LTYAEDPCIG ENGYSGREIX AEFRRRTGIP TATNXIATNW REXCHAIXLQ DATA SEQUENCE SVDIPLADPH FWTLTGASRV AQLCNEWGLT WGCHSNNHFD ISLAXFSHVG DATA SEQUENCE AAAPGNPTAL DTHWIWQEGD FYLTKNPLEI KDGKIKLNDK PGLGIELNXD DATA SEQUENCE NVLKAHELHK KLPNGARNDA IPXQFYYPGW KFDRKRPAXV R 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.606 174.600 0.010 0.000 1.055 7 S CA 0.000 58.225 58.200 0.042 0.000 1.107 7 S CB 0.000 63.210 63.200 0.016 0.000 0.593 8 V N 4.306 124.158 119.914 -0.103 0.000 2.509 8 V HA 0.445 4.565 4.120 0.000 0.000 0.284 8 V C -1.982 173.922 176.094 -0.318 0.000 1.047 8 V CA -1.523 60.563 62.300 -0.357 0.000 0.952 8 V CB 1.177 32.809 31.823 -0.318 0.000 0.988 8 V HN 0.769 nan 8.190 nan 0.000 0.469 9 P HA 0.138 nan 4.420 nan 0.000 0.267 9 P C -0.995 176.203 177.300 -0.170 0.000 1.200 9 P CA 0.149 63.104 63.100 -0.242 0.000 0.772 9 P CB 0.427 31.968 31.700 -0.264 0.000 0.855 10 V N 4.216 124.074 119.914 -0.093 0.000 2.656 10 V HA 0.306 4.427 4.120 0.000 0.000 0.307 10 V C 0.348 176.417 176.094 -0.042 0.000 1.051 10 V CA -0.781 61.479 62.300 -0.066 0.000 0.893 10 V CB 1.767 33.560 31.823 -0.050 0.000 0.999 10 V HN 0.378 nan 8.190 nan 0.000 0.426 11 I N 3.961 124.509 120.570 -0.036 0.000 2.662 11 I HA 0.078 4.248 4.170 0.000 0.000 0.285 11 I C 1.516 177.622 176.117 -0.018 0.000 1.161 11 I CA 0.595 61.882 61.300 -0.022 0.000 1.415 11 I CB 0.996 38.985 38.000 -0.019 0.000 1.385 11 I HN 0.916 nan 8.210 nan 0.000 0.552 12 T N -0.220 114.326 114.554 -0.013 0.000 2.990 12 T HA 0.224 4.574 4.350 0.000 0.000 0.250 12 T C 0.171 174.863 174.700 -0.014 0.000 1.041 12 T CA -0.123 61.969 62.100 -0.013 0.000 1.010 12 T CB 0.253 69.116 68.868 -0.008 0.000 1.003 12 T HN 0.611 nan 8.240 nan 0.000 0.499 16 V N 5.291 125.173 119.914 -0.052 0.000 2.357 16 V HA 0.635 4.755 4.120 0.000 0.000 0.284 16 V C -1.217 174.825 176.094 -0.085 0.000 1.018 16 V CA -0.409 61.862 62.300 -0.049 0.000 0.841 16 V CB 0.669 32.474 31.823 -0.029 0.000 0.991 16 V HN 0.673 nan 8.190 nan 0.000 0.437 17 I N 9.609 130.121 120.570 -0.096 0.000 2.468 17 I HA 0.445 4.615 4.170 0.000 0.000 0.284 17 I C -2.420 173.646 176.117 -0.085 0.000 1.038 17 I CA -1.941 59.263 61.300 -0.161 0.000 1.083 17 I CB 2.777 40.625 38.000 -0.253 0.000 1.223 17 I HN 0.483 nan 8.210 nan 0.000 0.443 18 P HA 0.148 nan 4.420 nan 0.000 0.276 18 P C -0.636 176.493 177.300 -0.285 0.000 1.243 18 P CA -0.012 62.875 63.100 -0.354 0.000 0.768 18 P CB 1.122 32.348 31.700 -0.790 0.000 0.856 19 V N 0.577 120.420 119.914 -0.118 0.000 3.126 19 V HA 0.998 5.118 4.120 0.000 0.000 0.314 19 V C -0.666 175.513 176.094 0.142 0.000 1.138 19 V CA -1.361 60.955 62.300 0.026 0.000 1.034 19 V CB 1.714 33.509 31.823 -0.047 0.000 1.075 19 V HN 0.678 nan 8.190 nan 0.000 0.442 20 A N 0.318 123.127 122.820 -0.018 0.000 2.527 20 A HA 1.081 5.401 4.320 0.000 0.000 0.293 20 A C -0.064 177.376 177.584 -0.240 0.000 1.117 20 A CA -0.208 51.715 52.037 -0.190 0.000 0.723 20 A CB 1.639 20.470 19.000 -0.282 0.000 1.313 20 A HN 2.176 nan 8.150 nan 0.000 0.411 21 G N -0.728 107.759 108.800 -0.522 0.000 2.788 21 G HA2 0.603 4.563 3.960 0.000 0.000 0.293 21 G HA3 0.603 4.563 3.960 0.000 0.000 0.293 21 G C -1.556 173.248 174.900 -0.160 0.000 1.392 21 G CA -0.563 44.358 45.100 -0.297 0.000 0.810 21 G HN 0.714 nan 8.290 nan 0.000 0.508 22 H N 0.045 119.262 119.070 0.245 0.000 2.472 22 H HA 0.586 5.142 4.556 0.000 0.000 0.338 22 H C -1.051 174.401 175.328 0.207 0.000 1.133 22 H CA -0.078 56.076 56.048 0.176 0.000 1.216 22 H CB 2.420 32.245 29.762 0.105 0.000 1.497 22 H HN 0.489 nan 8.280 nan 0.000 0.500 23 D N 0.050 120.584 120.400 0.224 0.000 2.559 23 D HA 0.319 4.959 4.640 0.000 0.000 0.250 23 D C -0.374 175.990 176.300 0.106 0.000 1.135 23 D CA -0.415 53.650 54.000 0.108 0.000 0.955 23 D CB 1.869 42.709 40.800 0.067 0.000 1.442 23 D HN 0.387 nan 8.370 nan 0.000 0.471 29 V N 0.343 120.364 119.914 0.179 0.000 2.392 29 V HA -0.001 4.119 4.120 0.000 0.000 0.249 29 V C 1.950 178.359 176.094 0.526 0.000 1.059 29 V CA 2.587 65.071 62.300 0.307 0.000 1.051 29 V CB -1.104 30.896 31.823 0.295 0.000 0.658 29 V HN 0.845 nan 8.190 nan 0.000 0.455 30 G N -1.836 107.146 108.800 0.303 0.000 2.679 30 G HA2 0.396 4.356 3.960 0.000 0.000 0.212 30 G HA3 0.396 4.356 3.960 0.000 0.000 0.212 30 G C 0.815 175.900 174.900 0.308 0.000 1.137 30 G CA 0.831 46.035 45.100 0.173 0.000 0.787 30 G HN 1.189 nan 8.290 nan 0.000 0.534 31 G N -1.009 107.863 108.800 0.119 0.000 2.178 31 G HA2 0.466 4.427 3.960 0.000 0.000 0.147 31 G HA3 0.466 4.427 3.960 0.000 0.000 0.147 31 G C -0.634 174.148 174.900 -0.196 0.000 1.245 31 G CA -0.067 44.816 45.100 -0.361 0.000 1.275 31 G HN 1.270 nan 8.290 nan 0.000 0.491 32 A N -0.360 122.375 122.820 -0.142 0.000 2.386 32 A HA 0.804 5.124 4.320 0.000 0.000 0.311 32 A C -0.335 177.321 177.584 0.120 0.000 1.068 32 A CA -0.386 51.650 52.037 -0.001 0.000 0.743 32 A CB 0.701 19.696 19.000 -0.008 0.000 1.258 32 A HN 0.812 nan 8.150 nan 0.000 0.429 33 H N 0.947 119.983 119.070 -0.058 0.000 2.815 33 H HA 0.141 4.697 4.556 0.000 0.000 0.350 33 H C 0.729 176.103 175.328 0.077 0.000 1.080 33 H CA 0.386 56.408 56.048 -0.044 0.000 1.433 33 H CB 1.016 30.682 29.762 -0.160 0.000 1.432 33 H HN 0.669 nan 8.280 nan 0.000 0.592 34 S N 2.966 118.716 115.700 0.084 0.000 2.573 34 S HA -0.012 4.458 4.470 0.000 0.000 0.277 34 S C -1.145 173.367 174.600 -0.147 0.000 1.346 34 S CA -1.412 56.774 58.200 -0.022 0.000 1.034 34 S CB 0.551 63.729 63.200 -0.035 0.000 0.879 34 S HN 0.580 nan 8.310 nan 0.000 0.528 35 P HA -0.032 nan 4.420 nan 0.000 0.225 35 P C -0.749 176.188 177.300 -0.604 0.000 1.148 35 P CA 1.122 63.715 63.100 -0.845 0.000 0.779 35 P CB -0.085 30.779 31.700 -1.393 0.000 0.780 36 Y N 0.513 120.720 120.300 -0.155 0.000 2.328 36 Y HA 0.414 4.964 4.550 0.000 0.000 0.336 36 Y C 0.423 176.289 175.900 -0.056 0.000 0.960 36 Y CA -1.839 56.168 58.100 -0.155 0.000 1.134 36 Y CB 0.703 39.011 38.460 -0.254 0.000 1.166 36 Y HN -0.197 nan 8.280 nan 0.000 0.464 37 F N 0.868 120.803 119.950 -0.025 0.000 2.421 37 F HA 0.837 5.364 4.527 0.000 0.000 0.337 37 F C -0.128 175.667 175.800 -0.008 0.000 1.105 37 F CA -1.070 56.893 58.000 -0.063 0.000 1.049 37 F CB 1.039 39.966 39.000 -0.121 0.000 1.139 37 F HN 0.417 nan 8.300 nan 0.000 0.479 38 T N 2.553 117.066 114.554 -0.068 0.000 2.895 38 T HA 0.775 5.125 4.350 0.000 0.000 0.283 38 T C -0.386 174.380 174.700 0.111 0.000 1.014 38 T CA -0.998 61.079 62.100 -0.039 0.000 1.037 38 T CB 1.884 70.757 68.868 0.009 0.000 1.006 38 T HN 0.865 nan 8.240 nan 0.000 0.468 39 R N 1.374 121.977 120.500 0.171 0.000 2.846 39 R HA 0.533 4.873 4.340 0.000 0.000 0.263 39 R C -1.092 175.306 176.300 0.164 0.000 1.080 39 R CA -1.074 55.167 56.100 0.235 0.000 0.961 39 R CB 1.597 32.132 30.300 0.391 0.000 1.231 39 R HN 0.614 nan 8.270 nan 0.000 0.465 40 N N 0.989 119.786 118.700 0.161 0.000 2.296 40 N HA 0.420 5.160 4.740 0.000 0.000 0.294 40 N C -0.991 174.578 175.510 0.099 0.000 1.033 40 N CA -0.508 52.593 53.050 0.084 0.000 0.839 40 N CB 1.876 40.401 38.487 0.063 0.000 1.395 40 N HN 0.335 nan 8.380 nan 0.000 0.479 41 I N 1.821 122.419 120.570 0.046 0.000 2.404 41 I HA 0.370 4.540 4.170 0.000 0.000 0.293 41 I C 0.082 176.208 176.117 0.014 0.000 0.992 41 I CA -0.873 60.452 61.300 0.041 0.000 1.149 41 I CB 1.485 39.494 38.000 0.015 0.000 1.315 41 I HN 0.052 nan 8.210 nan 0.000 0.446 42 V N 7.468 127.396 119.914 0.023 0.000 2.350 42 V HA 0.435 4.556 4.120 0.000 0.000 0.276 42 V C 0.138 176.234 176.094 0.003 0.000 1.028 42 V CA -0.404 61.901 62.300 0.008 0.000 0.860 42 V CB 1.683 33.514 31.823 0.014 0.000 0.990 42 V HN 0.446 nan 8.190 nan 0.000 0.453 43 I N 6.498 127.063 120.570 -0.009 0.000 2.382 43 I HA 0.433 4.603 4.170 0.000 0.000 0.285 43 I C -0.417 175.695 176.117 -0.008 0.000 1.007 43 I CA -0.164 61.131 61.300 -0.009 0.000 1.142 43 I CB 1.333 39.322 38.000 -0.019 0.000 1.289 43 I HN 0.324 nan 8.210 nan 0.000 0.453 44 L N 5.791 127.014 121.223 -0.001 0.000 2.325 44 L HA 0.656 4.996 4.340 0.000 0.000 0.278 44 L C -0.241 176.633 176.870 0.008 0.000 1.023 44 L CA -0.390 54.450 54.840 0.001 0.000 0.811 44 L CB 2.081 44.141 42.059 0.001 0.000 1.249 44 L HN 0.539 nan 8.230 nan 0.000 0.431 45 T N -0.039 114.519 114.554 0.005 0.000 2.893 45 T HA 0.532 4.882 4.350 0.000 0.000 0.291 45 T C -1.024 173.683 174.700 0.012 0.000 1.028 45 T CA -0.829 61.279 62.100 0.013 0.000 0.995 45 T CB 2.169 71.039 68.868 0.004 0.000 1.051 45 T HN 0.628 nan 8.240 nan 0.000 0.470 46 D N 0.056 120.472 120.400 0.027 0.000 2.689 46 D HA 0.280 4.920 4.640 0.000 0.000 0.255 46 D C 0.778 177.092 176.300 0.024 0.000 1.113 46 D CA -0.889 53.121 54.000 0.017 0.000 1.115 46 D CB 0.310 41.117 40.800 0.011 0.000 1.334 46 D HN 0.393 nan 8.370 nan 0.000 0.621 47 N N -0.822 117.887 118.700 0.014 0.000 2.467 47 N HA -0.119 4.621 4.740 0.000 0.000 0.184 47 N C 0.825 176.363 175.510 0.047 0.000 1.106 47 N CA 0.679 53.740 53.050 0.019 0.000 0.892 47 N CB -0.304 38.185 38.487 0.003 0.000 0.969 47 N HN 0.344 nan 8.380 nan 0.000 0.454 48 S N -1.732 114.022 115.700 0.090 0.000 2.593 48 S HA 0.340 4.810 4.470 0.000 0.000 0.217 48 S C 1.431 176.139 174.600 0.180 0.000 0.966 48 S CA 0.309 58.615 58.200 0.176 0.000 0.914 48 S CB -0.470 62.889 63.200 0.266 0.000 0.776 48 S HN 0.535 nan 8.310 nan 0.000 0.523 49 G N 0.501 109.354 108.800 0.089 0.000 2.199 49 G HA2 -0.248 3.712 3.960 0.000 0.000 0.254 49 G HA3 -0.248 3.712 3.960 0.000 0.000 0.254 49 G C -0.025 174.836 174.900 -0.065 0.000 0.982 49 G CA 0.270 45.360 45.100 -0.017 0.000 0.632 49 G HN 0.692 nan 8.290 nan 0.000 0.529 50 H N 0.515 119.598 119.070 0.021 0.000 2.603 50 H HA 0.631 5.187 4.556 0.000 0.000 0.370 50 H C 0.348 175.681 175.328 0.008 0.000 1.225 50 H CA 1.140 57.200 56.048 0.021 0.000 1.410 50 H CB 0.942 30.727 29.762 0.038 0.000 1.495 50 H HN 0.137 nan 8.280 nan 0.000 0.602 51 T N 0.941 115.576 114.554 0.134 0.000 2.879 51 T HA 0.512 4.862 4.350 0.000 0.000 0.290 51 T C 0.050 174.785 174.700 0.059 0.000 0.993 51 T CA -0.852 61.288 62.100 0.067 0.000 0.975 51 T CB 1.273 70.159 68.868 0.030 0.000 0.981 51 T HN 0.789 nan 8.240 nan 0.000 0.439 52 G N 1.524 110.345 108.800 0.036 0.000 2.415 52 G HA2 0.690 4.650 3.960 0.000 0.000 0.327 52 G HA3 0.690 4.650 3.960 0.000 0.000 0.327 52 G C -0.491 174.413 174.900 0.006 0.000 1.182 52 G CA -0.766 44.344 45.100 0.016 0.000 0.924 52 G HN 0.848 nan 8.290 nan 0.000 0.470 53 V N -0.050 119.864 119.914 -0.001 0.000 2.769 53 V HA 1.035 5.155 4.120 0.000 0.000 0.312 53 V C 0.187 176.283 176.094 0.003 0.000 1.061 53 V CA -0.580 61.723 62.300 0.004 0.000 0.931 53 V CB 1.679 33.509 31.823 0.012 0.000 1.010 53 V HN 1.212 nan 8.190 nan 0.000 0.433 54 G N 1.445 110.256 108.800 0.018 0.000 2.682 54 G HA2 0.640 4.600 3.960 0.000 0.000 0.300 54 G HA3 0.640 4.600 3.960 0.000 0.000 0.300 54 G C -1.685 173.258 174.900 0.071 0.000 1.391 54 G CA -0.533 44.583 45.100 0.027 0.000 0.990 54 G HN 0.992 nan 8.290 nan 0.000 0.501 55 E N 0.468 120.735 120.200 0.112 0.000 2.210 55 E HA 0.673 5.023 4.350 0.000 0.000 0.266 55 E C -0.589 176.182 176.600 0.286 0.000 0.883 55 E CA -0.803 55.725 56.400 0.215 0.000 0.761 55 E CB 1.907 31.788 29.700 0.302 0.000 1.156 55 E HN 0.738 nan 8.360 nan 0.000 0.412 56 A N 4.692 127.686 122.820 0.289 0.000 2.469 56 A HA 0.723 5.043 4.320 0.000 0.000 0.299 56 A C -2.720 175.041 177.584 0.296 0.000 1.098 56 A CA -1.750 50.494 52.037 0.344 0.000 0.737 56 A CB 1.345 20.472 19.000 0.211 0.000 1.312 56 A HN 0.462 nan 8.150 nan 0.000 0.414 57 P HA 0.191 nan 4.420 nan 0.000 0.269 57 P C 0.643 178.039 177.300 0.160 0.000 1.211 57 P CA 0.594 63.816 63.100 0.204 0.000 0.781 57 P CB 0.479 32.288 31.700 0.181 0.000 0.877 58 G N -0.011 108.880 108.800 0.151 0.000 2.553 58 G HA2 0.526 4.486 3.960 0.000 0.000 0.278 58 G HA3 0.526 4.486 3.960 0.000 0.000 0.278 58 G C 0.052 175.010 174.900 0.096 0.000 1.349 58 G CA -0.023 45.160 45.100 0.139 0.000 1.037 58 G HN 0.841 nan 8.290 nan 0.000 0.508 59 G N -3.063 105.802 108.800 0.108 0.000 2.570 59 G HA2 0.401 4.361 3.960 0.000 0.000 0.686 59 G HA3 0.401 4.361 3.960 0.000 0.000 0.686 59 G C 0.665 175.595 174.900 0.049 0.000 1.257 59 G CA 0.334 45.471 45.100 0.060 0.000 0.846 59 G HN 1.641 nan 8.290 nan 0.000 0.627 60 A N -0.388 122.447 122.820 0.025 0.000 1.898 60 A HA 0.231 4.551 4.320 0.000 0.000 0.214 60 A C 2.617 180.196 177.584 -0.007 0.000 1.183 60 A CA 2.822 54.866 52.037 0.013 0.000 0.622 60 A CB -0.958 18.044 19.000 0.003 0.000 0.824 60 A HN 1.608 nan 8.150 nan 0.000 0.444 61 T N 0.907 115.446 114.554 -0.025 0.000 2.653 61 T HA -0.198 4.153 4.350 0.000 0.000 0.268 61 T C 1.757 176.442 174.700 -0.025 0.000 1.035 61 T CA 1.907 63.983 62.100 -0.042 0.000 1.154 61 T CB -0.535 68.287 68.868 -0.075 0.000 0.862 61 T HN 0.455 nan 8.240 nan 0.000 0.441 62 I N 0.595 121.158 120.570 -0.012 0.000 2.252 62 I HA -0.097 4.073 4.170 0.000 0.000 0.245 62 I C 2.765 178.885 176.117 0.004 0.000 1.102 62 I CA 1.167 62.467 61.300 0.001 0.000 1.385 62 I CB -0.409 37.604 38.000 0.021 0.000 1.064 62 I HN 0.276 nan 8.210 nan 0.000 0.414 63 E N 1.332 121.534 120.200 0.004 0.000 2.085 63 E HA -0.241 4.109 4.350 0.000 0.000 0.194 63 E C 1.887 178.484 176.600 -0.005 0.000 0.994 63 E CA 1.368 57.766 56.400 -0.003 0.000 0.801 63 E CB 0.064 29.758 29.700 -0.010 0.000 0.743 63 E HN 0.463 nan 8.360 nan 0.000 0.453 64 N N 0.588 119.284 118.700 -0.006 0.000 2.080 64 N HA -0.140 4.600 4.740 0.000 0.000 0.189 64 N C 1.775 177.284 175.510 -0.001 0.000 1.036 64 N CA 1.405 54.452 53.050 -0.005 0.000 0.846 64 N CB -0.636 37.846 38.487 -0.009 0.000 1.015 64 N HN 0.197 nan 8.380 nan 0.000 0.423 65 A N 1.199 124.016 122.820 -0.005 0.000 1.986 65 A HA -0.102 4.218 4.320 0.000 0.000 0.220 65 A C 2.374 179.959 177.584 0.001 0.000 1.171 65 A CA 1.074 53.109 52.037 -0.004 0.000 0.640 65 A CB -0.714 18.278 19.000 -0.013 0.000 0.811 65 A HN 0.239 nan 8.150 nan 0.000 0.451 66 L N -0.453 120.771 121.223 0.001 0.000 2.131 66 L HA -0.121 4.219 4.340 0.000 0.000 0.206 66 L C 3.024 179.899 176.870 0.008 0.000 1.087 66 L CA 1.627 56.470 54.840 0.004 0.000 0.767 66 L CB -0.744 41.318 42.059 0.004 0.000 0.917 66 L HN 0.648 nan 8.230 nan 0.000 0.441 67 T N -3.066 111.491 114.554 0.005 0.000 2.746 67 T HA -0.201 4.150 4.350 0.000 0.000 0.267 67 T C 1.514 176.227 174.700 0.022 0.000 1.039 67 T CA 1.087 63.191 62.100 0.006 0.000 1.142 67 T CB -0.384 68.484 68.868 -0.000 0.000 0.866 67 T HN 0.340 nan 8.240 nan 0.000 0.444 68 E N 1.303 121.524 120.200 0.034 0.000 2.472 68 E HA 0.145 4.496 4.350 0.000 0.000 0.200 68 E C 2.204 178.885 176.600 0.134 0.000 1.046 68 E CA 0.523 56.964 56.400 0.069 0.000 0.871 68 E CB -0.193 29.540 29.700 0.055 0.000 0.806 68 E HN 0.747 nan 8.360 nan 0.000 0.533 69 A N 0.683 123.560 122.820 0.095 0.000 1.997 69 A HA 0.002 4.322 4.320 0.000 0.000 0.212 69 A C 2.008 179.658 177.584 0.109 0.000 1.178 69 A CA 0.075 52.186 52.037 0.123 0.000 0.698 69 A CB -0.180 18.852 19.000 0.054 0.000 0.842 69 A HN 0.107 nan 8.150 nan 0.000 0.458 70 I N 0.631 121.229 120.570 0.047 0.000 2.121 70 I HA -0.285 3.885 4.170 0.000 0.000 0.243 70 I C -0.590 175.515 176.117 -0.020 0.000 1.047 70 I CA 2.119 63.424 61.300 0.008 0.000 1.308 70 I CB -1.299 36.696 38.000 -0.009 0.000 1.015 70 I HN 0.236 nan 8.210 nan 0.000 0.410 71 P HA -0.116 nan 4.420 nan 0.000 0.221 71 P C 1.113 178.285 177.300 -0.213 0.000 1.150 71 P CA 1.608 64.604 63.100 -0.174 0.000 0.800 71 P CB -0.197 31.336 31.700 -0.279 0.000 0.787 72 H N -2.058 117.007 119.070 -0.008 0.000 2.547 72 H HA 0.078 4.634 4.556 0.000 0.000 0.266 72 H C 1.487 176.809 175.328 -0.009 0.000 0.988 72 H CA 0.192 56.236 56.048 -0.007 0.000 1.147 72 H CB -0.083 29.676 29.762 -0.004 0.000 1.365 72 H HN -0.037 nan 8.280 nan 0.000 0.589 73 V N -0.549 119.407 119.914 0.069 0.000 2.721 73 V HA 0.006 4.126 4.120 0.000 0.000 0.236 73 V C 0.677 176.775 176.094 0.007 0.000 1.116 73 V CA 0.185 62.507 62.300 0.037 0.000 1.148 73 V CB 0.394 32.234 31.823 0.028 0.000 0.886 73 V HN -0.000 nan 8.190 nan 0.000 0.490 74 V N 1.911 121.820 119.914 -0.008 0.000 2.485 74 V HA 0.498 4.619 4.120 0.000 0.000 0.287 74 V C 1.290 177.371 176.094 -0.022 0.000 1.022 74 V CA 1.478 63.767 62.300 -0.018 0.000 1.067 74 V CB -0.106 31.702 31.823 -0.024 0.000 0.967 74 V HN 0.753 nan 8.190 nan 0.000 0.479 75 G N 4.911 113.699 108.800 -0.021 0.000 2.255 75 G HA2 -0.153 3.807 3.960 0.000 0.000 0.196 75 G HA3 -0.153 3.807 3.960 0.000 0.000 0.196 75 G C 0.160 175.048 174.900 -0.020 0.000 0.998 75 G CA -0.375 44.712 45.100 -0.021 0.000 0.656 75 G HN 0.592 nan 8.290 nan 0.000 0.490 76 R N 1.526 122.016 120.500 -0.018 0.000 2.604 76 R HA 0.584 4.924 4.340 0.000 0.000 0.287 76 R C -2.395 173.884 176.300 -0.035 0.000 0.970 76 R CA -1.820 54.268 56.100 -0.019 0.000 0.946 76 R CB 1.921 32.218 30.300 -0.006 0.000 1.127 76 R HN 0.117 nan 8.270 nan 0.000 0.473 77 P HA 0.087 nan 4.420 nan 0.000 0.274 77 P C 0.297 177.551 177.300 -0.076 0.000 1.246 77 P CA -0.088 62.967 63.100 -0.075 0.000 0.795 77 P CB 0.731 32.382 31.700 -0.080 0.000 1.006 78 I N 0.406 120.908 120.570 -0.113 0.000 2.676 78 I HA -0.192 3.978 4.170 0.000 0.000 0.259 78 I C 2.403 178.471 176.117 -0.080 0.000 1.194 78 I CA 1.303 62.544 61.300 -0.099 0.000 1.473 78 I CB -0.725 37.194 38.000 -0.133 0.000 1.096 78 I HN 0.363 nan 8.210 nan 0.000 0.443 79 S N 1.980 117.624 115.700 -0.092 0.000 2.420 79 S HA -0.167 4.303 4.470 0.000 0.000 0.237 79 S C 1.711 176.292 174.600 -0.031 0.000 1.023 79 S CA 1.168 59.333 58.200 -0.058 0.000 0.991 79 S CB -0.852 62.313 63.200 -0.058 0.000 0.792 79 S HN 0.620 nan 8.310 nan 0.000 0.488 80 I N 2.474 123.026 120.570 -0.030 0.000 3.793 80 I HA 0.198 4.368 4.170 0.000 0.000 0.315 80 I C 2.078 178.190 176.117 -0.008 0.000 1.275 80 I CA 0.006 61.297 61.300 -0.015 0.000 1.214 80 I CB -0.703 37.290 38.000 -0.011 0.000 1.018 80 I HN 0.258 nan 8.210 nan 0.000 0.439 81 L N 0.101 121.316 121.223 -0.013 0.000 2.151 81 L HA -0.303 4.037 4.340 0.000 0.000 0.219 81 L C 2.085 178.960 176.870 0.008 0.000 1.083 81 L CA 1.983 56.820 54.840 -0.005 0.000 0.782 81 L CB -1.053 41.000 42.059 -0.009 0.000 0.891 81 L HN 0.319 nan 8.230 nan 0.000 0.439 82 N N 0.640 119.346 118.700 0.010 0.000 2.142 82 N HA -0.177 4.563 4.740 0.000 0.000 0.186 82 N C 1.846 177.370 175.510 0.023 0.000 1.023 82 N CA 1.706 54.768 53.050 0.019 0.000 0.852 82 N CB -0.253 38.243 38.487 0.015 0.000 0.998 82 N HN 0.524 nan 8.380 nan 0.000 0.424 83 K N 0.717 121.126 120.400 0.015 0.000 2.296 83 K HA 0.062 4.382 4.320 0.000 0.000 0.200 83 K C 1.922 178.533 176.600 0.017 0.000 1.048 83 K CA 0.180 56.476 56.287 0.015 0.000 0.966 83 K CB 0.109 32.614 32.500 0.009 0.000 0.754 83 K HN 0.019 nan 8.250 nan 0.000 0.466 84 I N 0.734 121.313 120.570 0.015 0.000 2.113 84 I HA -0.288 3.882 4.170 0.000 0.000 0.238 84 I C 2.248 178.374 176.117 0.016 0.000 1.070 84 I CA 1.138 62.447 61.300 0.015 0.000 1.332 84 I CB -0.548 37.460 38.000 0.014 0.000 1.044 84 I HN -0.045 nan 8.210 nan 0.000 0.402 85 V N -1.161 118.767 119.914 0.022 0.000 2.490 85 V HA -0.266 3.854 4.120 0.000 0.000 0.250 85 V C 2.053 178.188 176.094 0.068 0.000 1.061 85 V CA 2.300 64.617 62.300 0.028 0.000 1.064 85 V CB -1.374 30.471 31.823 0.036 0.000 0.670 85 V HN 0.594 nan 8.190 nan 0.000 0.461 86 N N 0.526 119.272 118.700 0.076 0.000 2.120 86 N HA -0.148 4.593 4.740 0.000 0.000 0.188 86 N C 0.695 176.257 175.510 0.086 0.000 1.024 86 N CA 1.422 54.529 53.050 0.096 0.000 0.852 86 N CB -0.054 38.464 38.487 0.053 0.000 1.003 86 N HN 0.631 nan 8.380 nan 0.000 0.424 107 F N 0.987 120.916 119.950 -0.034 0.000 2.611 107 F HA 0.555 5.082 4.527 0.001 0.000 0.324 107 F C 1.621 177.367 175.800 -0.090 0.000 1.061 107 F CA -1.221 56.744 58.000 -0.058 0.000 0.954 107 F CB 1.658 40.626 39.000 -0.053 0.000 1.301 107 F HN 0.377 nan 8.300 nan 0.000 0.482 108 E N 1.029 121.278 120.200 0.081 0.000 2.028 108 E HA -0.129 4.221 4.350 0.000 0.000 0.191 108 E C 1.706 178.230 176.600 -0.127 0.000 0.988 108 E CA 1.500 57.837 56.400 -0.105 0.000 0.799 108 E CB -0.043 29.537 29.700 -0.200 0.000 0.755 108 E HN 0.690 nan 8.360 nan 0.000 0.447 109 L N 0.403 121.586 121.223 -0.066 0.000 2.127 109 L HA -0.170 4.170 4.340 0.000 0.000 0.211 109 L C 2.862 179.701 176.870 -0.052 0.000 1.089 109 L CA 1.001 55.791 54.840 -0.084 0.000 0.757 109 L CB -0.724 41.297 42.059 -0.063 0.000 0.899 109 L HN 0.123 nan 8.230 nan 0.000 0.434 110 R N 0.230 120.721 120.500 -0.016 0.000 2.120 110 R HA -0.099 4.242 4.340 0.000 0.000 0.234 110 R C 2.177 178.443 176.300 -0.057 0.000 1.123 110 R CA 1.267 57.358 56.100 -0.016 0.000 0.975 110 R CB -0.461 29.856 30.300 0.027 0.000 0.866 110 R HN 0.340 nan 8.270 nan 0.000 0.446 111 V N 0.457 120.330 119.914 -0.069 0.000 2.719 111 V HA -0.141 3.979 4.120 0.000 0.000 0.252 111 V C 1.627 177.691 176.094 -0.050 0.000 1.065 111 V CA 1.423 63.660 62.300 -0.105 0.000 1.086 111 V CB -0.742 31.047 31.823 -0.056 0.000 0.700 111 V HN 0.336 nan 8.190 nan 0.000 0.467 112 N N 0.829 119.512 118.700 -0.029 0.000 2.192 112 N HA -0.172 4.568 4.740 0.000 0.000 0.188 112 N C 1.891 177.439 175.510 0.063 0.000 1.013 112 N CA 1.276 54.363 53.050 0.062 0.000 0.863 112 N CB -0.245 38.270 38.487 0.047 0.000 0.990 112 N HN 0.547 nan 8.380 nan 0.000 0.430 113 A N 0.383 123.208 122.820 0.008 0.000 1.872 113 A HA -0.051 4.269 4.320 0.000 0.000 0.214 113 A C 2.303 179.876 177.584 -0.018 0.000 1.187 113 A CA 0.985 53.023 52.037 0.001 0.000 0.614 113 A CB -0.612 18.378 19.000 -0.016 0.000 0.826 113 A HN 0.103 nan 8.150 nan 0.000 0.442 114 V N 0.083 119.956 119.914 -0.068 0.000 2.490 114 V HA -0.217 3.903 4.120 0.000 0.000 0.250 114 V C 2.925 178.999 176.094 -0.034 0.000 1.061 114 V CA 1.786 64.031 62.300 -0.092 0.000 1.064 114 V CB -1.505 30.174 31.823 -0.240 0.000 0.670 114 V HN 0.577 nan 8.190 nan 0.000 0.461 115 A N 0.453 123.272 122.820 -0.001 0.000 1.873 115 A HA -0.044 4.276 4.320 0.000 0.000 0.215 115 A C 2.478 180.064 177.584 0.002 0.000 1.186 115 A CA 2.000 54.054 52.037 0.029 0.000 0.616 115 A CB -0.886 18.160 19.000 0.077 0.000 0.823 115 A HN 0.573 nan 8.150 nan 0.000 0.442 116 A N -0.480 122.349 122.820 0.015 0.000 1.908 116 A HA -0.100 4.220 4.320 0.000 0.000 0.218 116 A C 2.179 179.768 177.584 0.007 0.000 1.181 116 A CA 1.791 53.838 52.037 0.017 0.000 0.627 116 A CB -0.680 18.352 19.000 0.053 0.000 0.818 116 A HN 0.664 nan 8.150 nan 0.000 0.445 117 L N -0.257 120.969 121.223 0.005 0.000 2.017 117 L HA -0.176 4.164 4.340 0.000 0.000 0.208 117 L C 2.374 179.243 176.870 -0.001 0.000 1.073 117 L CA 2.598 57.438 54.840 0.001 0.000 0.745 117 L CB -0.443 41.614 42.059 -0.003 0.000 0.894 117 L HN 0.591 nan 8.230 nan 0.000 0.432 118 E N -0.729 119.472 120.200 0.002 0.000 2.051 118 E HA -0.264 4.086 4.350 0.000 0.000 0.192 118 E C 2.148 178.745 176.600 -0.004 0.000 0.991 118 E CA 1.104 57.508 56.400 0.006 0.000 0.799 118 E CB -0.222 29.492 29.700 0.023 0.000 0.748 118 E HN 0.628 nan 8.360 nan 0.000 0.449 119 A N 1.159 123.971 122.820 -0.013 0.000 1.917 119 A HA -0.244 4.076 4.320 0.000 0.000 0.219 119 A C 2.347 179.913 177.584 -0.030 0.000 1.182 119 A CA 2.200 54.219 52.037 -0.030 0.000 0.633 119 A CB -0.815 18.160 19.000 -0.041 0.000 0.819 119 A HN 0.423 nan 8.150 nan 0.000 0.448 120 A N -0.579 122.231 122.820 -0.016 0.000 1.872 120 A HA 0.055 4.375 4.320 0.000 0.000 0.214 120 A C 2.177 179.754 177.584 -0.013 0.000 1.187 120 A CA 1.351 53.382 52.037 -0.011 0.000 0.614 120 A CB -0.595 18.404 19.000 -0.003 0.000 0.826 120 A HN 0.458 nan 8.150 nan 0.000 0.442 121 L N -0.523 120.693 121.223 -0.011 0.000 2.042 121 L HA -0.203 4.137 4.340 0.000 0.000 0.210 121 L C 2.533 179.394 176.870 -0.016 0.000 1.076 121 L CA 1.212 56.044 54.840 -0.013 0.000 0.749 121 L CB -0.501 41.553 42.059 -0.009 0.000 0.893 121 L HN 0.381 nan 8.230 nan 0.000 0.432 122 L N -0.997 120.216 121.223 -0.016 0.000 2.109 122 L HA -0.175 4.165 4.340 0.000 0.000 0.207 122 L C 2.263 179.115 176.870 -0.029 0.000 1.086 122 L CA 0.800 55.629 54.840 -0.017 0.000 0.760 122 L CB -0.611 41.438 42.059 -0.017 0.000 0.910 122 L HN 0.238 nan 8.230 nan 0.000 0.437 123 D N 0.593 120.967 120.400 -0.044 0.000 2.106 123 D HA -0.146 4.494 4.640 0.000 0.000 0.191 123 D C 1.260 177.547 176.300 -0.021 0.000 0.997 123 D CA 1.080 55.051 54.000 -0.050 0.000 0.834 123 D CB -0.129 40.645 40.800 -0.044 0.000 0.956 123 D HN 0.033 nan 8.370 nan 0.000 0.448 127 Q N -0.530 119.266 119.800 -0.006 0.000 2.230 127 Q HA 0.171 4.511 4.340 0.000 0.000 0.202 127 Q C 1.944 177.884 176.000 -0.101 0.000 0.963 127 Q CA 1.028 56.806 55.803 -0.041 0.000 0.866 127 Q CB -0.053 28.659 28.738 -0.043 0.000 0.931 127 Q HN 0.454 nan 8.270 nan 0.000 0.452 128 F N 0.341 120.160 119.950 -0.219 0.000 2.234 128 F HA -0.030 4.497 4.527 0.000 0.000 0.296 128 F C 1.498 177.242 175.800 -0.094 0.000 1.089 128 F CA 0.942 58.829 58.000 -0.188 0.000 1.343 128 F CB 0.202 39.107 39.000 -0.159 0.000 1.040 128 F HN -0.057 nan 8.300 nan 0.000 0.498 129 L N -0.554 120.643 121.223 -0.043 0.000 2.418 129 L HA 0.199 4.539 4.340 0.000 0.000 0.218 129 L C 1.776 178.584 176.870 -0.103 0.000 1.125 129 L CA 0.786 55.569 54.840 -0.095 0.000 0.835 129 L CB -0.663 41.404 42.059 0.014 0.000 0.953 129 L HN 0.392 nan 8.230 nan 0.000 0.454 130 G N 0.595 109.349 108.800 -0.077 0.000 2.143 130 G HA2 -0.239 3.721 3.960 0.000 0.000 0.249 130 G HA3 -0.239 3.721 3.960 0.000 0.000 0.249 130 G C 0.197 175.087 174.900 -0.016 0.000 0.981 130 G CA 0.206 45.276 45.100 -0.050 0.000 0.665 130 G HN 0.247 nan 8.290 nan 0.000 0.528 131 V N -2.667 117.246 119.914 -0.003 0.000 2.715 131 V HA 0.900 5.020 4.120 0.000 0.000 0.310 131 V C -1.967 174.154 176.094 0.044 0.000 1.054 131 V CA -2.819 59.492 62.300 0.018 0.000 0.928 131 V CB 2.091 33.923 31.823 0.015 0.000 1.007 131 V HN 0.073 nan 8.190 nan 0.000 0.437 132 P HA 0.104 nan 4.420 nan 0.000 0.268 132 P C 1.160 178.557 177.300 0.163 0.000 1.208 132 P CA 0.090 63.289 63.100 0.166 0.000 0.777 132 P CB 1.083 32.908 31.700 0.208 0.000 0.875 133 V N 2.373 122.389 119.914 0.171 0.000 2.453 133 V HA -0.319 3.801 4.120 0.000 0.000 0.252 133 V C 2.596 178.805 176.094 0.191 0.000 1.068 133 V CA 2.687 65.060 62.300 0.122 0.000 1.070 133 V CB -1.730 30.064 31.823 -0.047 0.000 0.664 133 V HN 0.696 nan 8.190 nan 0.000 0.461 134 A N -0.727 122.282 122.820 0.315 0.000 2.148 134 A HA -0.287 4.033 4.320 0.000 0.000 0.222 134 A C 2.105 179.710 177.584 0.036 0.000 1.161 134 A CA 2.218 54.310 52.037 0.092 0.000 0.662 134 A CB -0.385 18.583 19.000 -0.054 0.000 0.799 134 A HN 0.619 nan 8.150 nan 0.000 0.466 135 E N -1.116 119.112 120.200 0.047 0.000 2.431 135 E HA 0.236 4.586 4.350 0.000 0.000 0.200 135 E C 1.497 178.108 176.600 0.018 0.000 0.995 135 E CA -0.033 56.379 56.400 0.020 0.000 0.915 135 E CB 0.075 29.785 29.700 0.018 0.000 0.930 135 E HN 0.625 nan 8.360 nan 0.000 0.496 136 L N 0.335 121.576 121.223 0.030 0.000 2.492 136 L HA 0.144 4.484 4.340 0.000 0.000 0.223 136 L C 0.218 177.096 176.870 0.013 0.000 1.132 136 L CA 0.350 55.203 54.840 0.022 0.000 0.850 136 L CB 0.017 42.092 42.059 0.025 0.000 0.966 136 L HN 0.022 nan 8.230 nan 0.000 0.454 137 L N -0.762 120.466 121.223 0.007 0.000 2.346 137 L HA 0.536 4.876 4.340 0.000 0.000 0.276 137 L C 1.158 178.009 176.870 -0.032 0.000 1.006 137 L CA -0.399 54.436 54.840 -0.009 0.000 0.817 137 L CB 1.533 43.586 42.059 -0.010 0.000 1.272 137 L HN 0.173 nan 8.230 nan 0.000 0.421 138 G N 3.951 112.726 108.800 -0.040 0.000 2.685 138 G HA2 -0.304 3.656 3.960 0.000 0.000 0.329 138 G HA3 -0.304 3.656 3.960 0.000 0.000 0.329 138 G C -1.383 173.489 174.900 -0.046 0.000 1.271 138 G CA 0.503 45.569 45.100 -0.056 0.000 1.003 138 G HN 0.624 nan 8.290 nan 0.000 0.549 139 P HA 0.379 nan 4.420 nan 0.000 0.262 139 P C 0.927 178.208 177.300 -0.032 0.000 1.304 139 P CA 1.670 64.745 63.100 -0.041 0.000 0.859 139 P CB 0.136 31.807 31.700 -0.048 0.000 1.310 140 G N 0.868 109.649 108.800 -0.031 0.000 2.728 140 G HA2 -0.205 3.755 3.960 0.000 0.000 0.294 140 G HA3 -0.205 3.755 3.960 0.000 0.000 0.294 140 G C -0.913 173.970 174.900 -0.029 0.000 1.342 140 G CA -0.775 44.312 45.100 -0.022 0.000 0.866 140 G HN 0.429 nan 8.290 nan 0.000 0.534 141 K N 0.563 120.949 120.400 -0.023 0.000 2.412 141 K HA 0.208 4.528 4.320 0.000 0.000 0.284 141 K C 1.228 177.811 176.600 -0.029 0.000 1.046 141 K CA 0.213 56.481 56.287 -0.032 0.000 0.999 141 K CB 0.318 32.799 32.500 -0.032 0.000 0.941 141 K HN 0.478 nan 8.250 nan 0.000 0.474 142 Q N 3.188 122.969 119.800 -0.032 0.000 2.390 142 Q HA 0.044 4.384 4.340 0.000 0.000 0.216 142 Q C 0.404 176.396 176.000 -0.015 0.000 0.916 142 Q CA 0.951 56.741 55.803 -0.022 0.000 0.911 142 Q CB 0.535 29.258 28.738 -0.024 0.000 1.035 142 Q HN 0.692 nan 8.270 nan 0.000 0.541 143 R N -0.016 120.474 120.500 -0.018 0.000 2.831 143 R HA 0.371 4.711 4.340 0.000 0.000 0.266 143 R C -0.983 175.301 176.300 -0.026 0.000 1.051 143 R CA -0.326 55.767 56.100 -0.011 0.000 0.943 143 R CB 0.580 30.882 30.300 0.004 0.000 1.228 143 R HN -0.215 nan 8.270 nan 0.000 0.467 144 D N -1.032 119.357 120.400 -0.019 0.000 2.398 144 D HA 0.030 4.670 4.640 0.000 0.000 0.210 144 D C -0.598 175.690 176.300 -0.021 0.000 1.094 144 D CA -0.127 53.855 54.000 -0.031 0.000 0.839 144 D CB 0.445 41.231 40.800 -0.022 0.000 0.963 144 D HN 0.624 nan 8.370 nan 0.000 0.506 145 E N 0.542 120.741 120.200 -0.001 0.000 2.246 145 E HA 0.462 4.812 4.350 0.000 0.000 0.266 145 E C -1.199 175.424 176.600 0.038 0.000 0.880 145 E CA -1.082 55.328 56.400 0.016 0.000 0.762 145 E CB 2.362 32.076 29.700 0.022 0.000 1.180 145 E HN -0.205 nan 8.360 nan 0.000 0.416 146 V N 3.055 123.004 119.914 0.059 0.000 2.406 146 V HA 0.157 4.277 4.120 0.000 0.000 0.272 146 V C 0.254 176.412 176.094 0.107 0.000 1.043 146 V CA -0.393 61.967 62.300 0.100 0.000 0.915 146 V CB 1.276 33.188 31.823 0.149 0.000 0.988 146 V HN 0.766 nan 8.190 nan 0.000 0.466 147 T N 5.798 120.405 114.554 0.089 0.000 2.853 147 T HA 0.365 4.715 4.350 0.000 0.000 0.298 147 T C 0.063 174.808 174.700 0.075 0.000 0.978 147 T CA -0.032 62.112 62.100 0.073 0.000 1.152 147 T CB 0.723 69.620 68.868 0.048 0.000 0.914 147 T HN 0.692 nan 8.240 nan 0.000 0.539 148 V N 1.969 121.939 119.914 0.094 0.000 3.046 148 V HA 0.911 5.031 4.120 0.000 0.000 0.316 148 V C -0.569 175.506 176.094 -0.032 0.000 1.104 148 V CA -1.477 60.862 62.300 0.064 0.000 1.006 148 V CB 1.443 33.372 31.823 0.177 0.000 1.058 148 V HN 0.717 nan 8.190 nan 0.000 0.440 149 L N 0.246 121.313 121.223 -0.261 0.000 2.303 149 L HA 1.042 5.382 4.340 0.000 0.000 0.266 149 L C 0.360 176.536 176.870 -1.158 0.000 1.011 149 L CA -0.568 53.903 54.840 -0.614 0.000 0.818 149 L CB 1.210 42.977 42.059 -0.487 0.000 1.326 149 L HN 0.933 nan 8.230 nan 0.000 0.435 150 G N 0.087 107.831 108.800 -1.761 0.000 2.350 150 G HA2 0.322 4.282 3.960 0.000 0.000 0.306 150 G HA3 0.322 4.282 3.960 0.000 0.000 0.306 150 G C -1.224 173.356 174.900 -0.532 0.000 1.094 150 G CA -0.194 43.926 45.100 -1.633 0.000 0.953 150 G HN 0.537 nan 8.290 nan 0.000 0.420 151 Y N 3.887 123.990 120.300 -0.328 0.000 2.613 151 Y HA 0.264 4.814 4.550 0.000 0.000 0.354 151 Y C 0.715 176.768 175.900 0.255 0.000 1.063 151 Y CA -0.854 57.212 58.100 -0.058 0.000 1.384 151 Y CB 0.132 38.578 38.460 -0.024 0.000 1.199 151 Y HN 0.298 nan 8.280 nan 0.000 0.517 152 L N 5.640 127.068 121.223 0.342 0.000 2.371 152 L HA 0.323 4.663 4.340 0.000 0.000 0.272 152 L C -0.614 176.367 176.870 0.186 0.000 1.124 152 L CA -0.047 54.994 54.840 0.336 0.000 0.816 152 L CB 0.570 42.662 42.059 0.056 0.000 1.129 152 L HN 0.403 nan 8.230 nan 0.000 0.448 153 F N 0.295 120.346 119.950 0.168 0.000 2.588 153 F HA 0.414 4.941 4.527 0.000 0.000 0.314 153 F C -0.320 175.434 175.800 -0.077 0.000 1.069 153 F CA -0.704 57.255 58.000 -0.068 0.000 0.931 153 F CB 1.528 40.332 39.000 -0.325 0.000 1.260 153 F HN 0.155 nan 8.300 nan 0.000 0.465 154 Y N 1.596 122.009 120.300 0.188 0.000 2.425 154 Y HA 0.405 4.955 4.550 0.000 0.000 0.331 154 Y C 0.046 175.997 175.900 0.085 0.000 1.157 154 Y CA -0.432 57.763 58.100 0.158 0.000 1.372 154 Y CB 0.454 39.019 38.460 0.174 0.000 1.253 154 Y HN 0.102 nan 8.280 nan 0.000 0.536 155 V N 3.695 123.742 119.914 0.220 0.000 2.417 155 V HA 0.540 4.660 4.120 0.000 0.000 0.291 155 V C 0.622 176.743 176.094 0.044 0.000 1.024 155 V CA -1.052 61.279 62.300 0.052 0.000 0.861 155 V CB 1.237 33.081 31.823 0.036 0.000 0.985 155 V HN 0.981 nan 8.190 nan 0.000 0.436 156 G N 1.994 110.778 108.800 -0.026 0.000 2.634 156 G HA2 0.230 4.190 3.960 0.000 0.000 0.255 156 G HA3 0.230 4.190 3.960 0.000 0.000 0.255 156 G C -0.421 174.475 174.900 -0.007 0.000 1.205 156 G CA -0.220 44.903 45.100 0.038 0.000 0.884 156 G HN 0.679 nan 8.290 nan 0.000 0.549 157 D N 0.104 120.553 120.400 0.082 0.000 2.336 157 D HA 0.066 4.706 4.640 0.000 0.000 0.249 157 D C 1.074 177.253 176.300 -0.202 0.000 1.213 157 D CA -0.567 53.400 54.000 -0.056 0.000 0.870 157 D CB 1.063 41.850 40.800 -0.021 0.000 1.076 157 D HN 0.356 nan 8.370 nan 0.000 0.483 158 D N 3.169 123.397 120.400 -0.288 0.000 2.269 158 D HA -0.152 4.488 4.640 0.000 0.000 0.208 158 D C 1.153 177.315 176.300 -0.231 0.000 0.963 158 D CA 0.545 54.319 54.000 -0.378 0.000 0.864 158 D CB 0.103 40.641 40.800 -0.438 0.000 0.936 158 D HN 0.180 nan 8.370 nan 0.000 0.505 159 K N 0.183 120.473 120.400 -0.184 0.000 2.439 159 K HA 0.194 4.514 4.320 0.000 0.000 0.197 159 K C 1.899 178.378 176.600 -0.202 0.000 1.041 159 K CA 0.138 56.330 56.287 -0.158 0.000 0.970 159 K CB -0.172 32.263 32.500 -0.108 0.000 0.773 159 K HN 0.278 nan 8.250 nan 0.000 0.479 160 I N 0.322 120.732 120.570 -0.266 0.000 2.761 160 I HA -0.116 4.054 4.170 0.000 0.000 0.261 160 I C 1.011 176.860 176.117 -0.446 0.000 1.198 160 I CA 0.451 61.557 61.300 -0.323 0.000 1.482 160 I CB -0.294 37.422 38.000 -0.474 0.000 1.100 160 I HN 0.144 nan 8.210 nan 0.000 0.445 161 T N -2.117 112.088 114.554 -0.582 0.000 2.952 161 T HA 0.233 4.584 4.350 0.000 0.000 0.286 161 T C 0.200 174.482 174.700 -0.696 0.000 1.024 161 T CA -0.705 60.708 62.100 -1.145 0.000 1.029 161 T CB 1.851 70.243 68.868 -0.792 0.000 1.094 161 T HN 0.152 nan 8.240 nan 0.000 0.515 162 D N 0.805 120.760 120.400 -0.743 0.000 2.463 162 D HA 0.187 4.827 4.640 0.000 0.000 0.224 162 D C 0.186 176.391 176.300 -0.159 0.000 1.174 162 D CA -0.440 53.395 54.000 -0.275 0.000 0.829 162 D CB -0.601 40.124 40.800 -0.125 0.000 0.993 162 D HN 0.472 nan 8.370 nan 0.000 0.497 163 L N 1.273 122.387 121.223 -0.181 0.000 2.380 163 L HA 0.290 4.631 4.340 0.000 0.000 0.273 163 L C -1.718 175.049 176.870 -0.170 0.000 1.138 163 L CA -1.761 52.988 54.840 -0.151 0.000 0.832 163 L CB 0.713 42.639 42.059 -0.221 0.000 1.124 163 L HN -0.132 nan 8.230 nan 0.000 0.454 164 P HA 0.014 nan 4.420 nan 0.000 0.226 164 P C -0.886 176.252 177.300 -0.270 0.000 1.783 164 P CA -0.128 62.880 63.100 -0.154 0.000 0.980 164 P CB -0.479 31.194 31.700 -0.044 0.000 1.967 165 Y N 0.304 120.504 120.300 -0.166 0.000 2.511 165 Y HA 0.011 4.562 4.550 0.000 0.000 0.332 165 Y C 1.683 177.507 175.900 -0.127 0.000 1.177 165 Y CA 0.181 58.186 58.100 -0.158 0.000 1.422 165 Y CB 0.528 38.907 38.460 -0.135 0.000 1.271 165 Y HN 0.255 nan 8.280 nan 0.000 0.550 166 Q N 3.997 123.811 119.800 0.023 0.000 2.289 166 Q HA 0.009 4.349 4.340 0.000 0.000 0.273 166 Q C -0.617 175.367 176.000 -0.026 0.000 1.029 166 Q CA -0.704 55.053 55.803 -0.076 0.000 0.896 166 Q CB 0.613 29.254 28.738 -0.162 0.000 1.182 166 Q HN 0.583 nan 8.270 nan 0.000 0.385 167 Q N 3.612 123.387 119.800 -0.042 0.000 2.317 167 Q HA 0.383 4.723 4.340 0.000 0.000 0.229 167 Q C -2.135 173.846 176.000 -0.031 0.000 0.984 167 Q CA -1.809 53.976 55.803 -0.029 0.000 0.911 167 Q CB -0.040 28.682 28.738 -0.026 0.000 1.217 167 Q HN 0.572 nan 8.270 nan 0.000 0.501 168 P HA 0.072 nan 4.420 nan 0.000 0.270 168 P C -0.782 176.514 177.300 -0.007 0.000 1.223 168 P CA -0.177 62.908 63.100 -0.026 0.000 0.785 168 P CB 0.484 32.168 31.700 -0.025 0.000 0.923 169 V N 2.065 121.987 119.914 0.014 0.000 2.313 169 V HA 0.245 4.365 4.120 0.000 0.000 0.278 169 V C 0.616 176.735 176.094 0.041 0.000 1.017 169 V CA -0.410 61.906 62.300 0.027 0.000 0.823 169 V CB 0.635 32.478 31.823 0.033 0.000 1.010 169 V HN 0.688 nan 8.190 nan 0.000 0.443 170 T N 1.369 115.938 114.554 0.025 0.000 2.882 170 T HA 0.645 4.996 4.350 0.000 0.000 0.287 170 T C 1.206 175.922 174.700 0.026 0.000 1.014 170 T CA 0.467 62.583 62.100 0.028 0.000 1.049 170 T CB 1.638 70.515 68.868 0.015 0.000 1.001 170 T HN 1.429 nan 8.240 nan 0.000 0.525 171 G N 1.440 110.257 108.800 0.028 0.000 2.399 171 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 171 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 171 G C 0.303 175.221 174.900 0.030 0.000 1.096 171 G CA 0.299 45.411 45.100 0.021 0.000 0.650 171 G HN 0.887 nan 8.290 nan 0.000 0.512 172 K N 0.246 120.676 120.400 0.050 0.000 2.731 172 K HA 0.604 4.925 4.320 0.000 0.000 0.284 172 K C 0.633 177.332 176.600 0.166 0.000 1.027 172 K CA -0.397 55.939 56.287 0.082 0.000 1.040 172 K CB -0.283 32.241 32.500 0.039 0.000 1.334 172 K HN 0.489 nan 8.250 nan 0.000 0.498 173 H N 0.472 119.651 119.070 0.183 0.000 2.972 173 H HA -0.092 4.464 4.556 0.000 0.000 0.343 173 H C 1.035 176.499 175.328 0.226 0.000 1.054 173 H CA 0.743 56.928 56.048 0.228 0.000 1.412 173 H CB 0.707 30.670 29.762 0.335 0.000 1.385 173 H HN 0.585 nan 8.280 nan 0.000 0.600 174 E N 4.926 125.268 120.200 0.237 0.000 2.130 174 E HA -0.250 4.100 4.350 0.000 0.000 0.196 174 E C 1.688 178.473 176.600 0.308 0.000 0.998 174 E CA 1.218 57.753 56.400 0.226 0.000 0.806 174 E CB -0.181 29.596 29.700 0.129 0.000 0.738 174 E HN 0.862 nan 8.360 nan 0.000 0.459 175 W N 0.390 121.853 121.300 0.273 0.000 2.342 175 W HA -0.261 4.399 4.660 0.000 0.000 0.297 175 W C 0.833 177.228 176.519 -0.205 0.000 1.213 175 W CA 1.133 58.426 57.345 -0.085 0.000 1.251 175 W CB -0.299 28.921 29.460 -0.400 0.000 1.136 175 W HN 0.170 nan 8.180 nan 0.000 0.526 176 Y N 0.609 120.858 120.300 -0.085 0.000 2.583 176 Y HA -0.107 4.443 4.550 0.000 0.000 0.293 176 Y C 2.009 177.808 175.900 -0.169 0.000 1.157 176 Y CA 1.536 59.510 58.100 -0.211 0.000 1.315 176 Y CB -0.527 37.908 38.460 -0.041 0.000 1.021 176 Y HN 0.017 nan 8.280 nan 0.000 0.536 177 D N -0.336 120.063 120.400 -0.001 0.000 2.566 177 D HA -0.072 4.568 4.640 0.000 0.000 0.253 177 D C 1.805 178.055 176.300 -0.082 0.000 0.992 177 D CA 0.545 54.536 54.000 -0.015 0.000 0.940 177 D CB -0.115 40.706 40.800 0.034 0.000 1.095 177 D HN 0.114 nan 8.370 nan 0.000 0.480 178 I N 0.971 121.486 120.570 -0.091 0.000 2.546 178 I HA -0.070 4.101 4.170 0.000 0.000 0.255 178 I C 2.147 178.170 176.117 -0.157 0.000 1.163 178 I CA 0.828 62.087 61.300 -0.069 0.000 1.457 178 I CB -0.196 37.825 38.000 0.035 0.000 1.092 178 I HN 0.088 nan 8.210 nan 0.000 0.434 179 R N -0.043 120.200 120.500 -0.429 0.000 2.235 179 R HA 0.015 4.355 4.340 0.000 0.000 0.213 179 R C 1.141 177.361 176.300 -0.134 0.000 1.059 179 R CA 0.744 56.541 56.100 -0.505 0.000 0.997 179 R CB -0.253 29.198 30.300 -1.416 0.000 0.884 179 R HN 0.122 nan 8.270 nan 0.000 0.462 180 R N 1.042 121.459 120.500 -0.139 0.000 2.507 180 R HA 0.283 4.623 4.340 0.000 0.000 0.298 180 R C -0.408 175.853 176.300 -0.065 0.000 0.999 180 R CA 0.055 56.113 56.100 -0.071 0.000 1.082 180 R CB 0.576 30.839 30.300 -0.063 0.000 1.246 180 R HN 0.205 nan 8.270 nan 0.000 0.553 181 K N 0.932 121.302 120.400 -0.051 0.000 2.295 181 K HA 0.293 4.613 4.320 0.000 0.000 0.239 181 K C -0.163 176.430 176.600 -0.012 0.000 0.991 181 K CA -0.832 55.434 56.287 -0.034 0.000 0.845 181 K CB 2.260 34.749 32.500 -0.018 0.000 1.197 181 K HN -0.201 nan 8.250 nan 0.000 0.441 182 K N 1.017 121.412 120.400 -0.008 0.000 2.524 182 K HA 0.126 4.447 4.320 0.000 0.000 0.279 182 K C -0.891 175.750 176.600 0.067 0.000 0.993 182 K CA 0.241 56.543 56.287 0.024 0.000 1.030 182 K CB 0.402 32.919 32.500 0.027 0.000 0.891 182 K HN 0.676 nan 8.250 nan 0.000 0.488 186 T N 0.191 114.786 114.554 0.069 0.000 2.684 186 T HA -0.217 4.134 4.350 0.000 0.000 0.267 186 T C 1.596 176.310 174.700 0.023 0.000 1.036 186 T CA 2.286 64.428 62.100 0.070 0.000 1.148 186 T CB -0.281 68.611 68.868 0.040 0.000 0.863 186 T HN 0.460 nan 8.240 nan 0.000 0.436 187 Q N 1.567 121.373 119.800 0.010 0.000 2.112 187 Q HA -0.042 4.298 4.340 0.000 0.000 0.206 187 Q C 2.252 178.249 176.000 -0.004 0.000 0.987 187 Q CA 2.028 57.823 55.803 -0.014 0.000 0.858 187 Q CB -0.804 27.933 28.738 -0.001 0.000 0.905 187 Q HN 0.538 nan 8.270 nan 0.000 0.420 188 A N -0.898 121.944 122.820 0.036 0.000 1.969 188 A HA -0.059 4.261 4.320 0.000 0.000 0.218 188 A C 2.219 179.839 177.584 0.061 0.000 1.169 188 A CA 1.388 53.460 52.037 0.059 0.000 0.635 188 A CB -0.479 18.575 19.000 0.090 0.000 0.810 188 A HN 0.263 nan 8.150 nan 0.000 0.445 189 V N -0.204 119.732 119.914 0.037 0.000 2.453 189 V HA -0.210 3.911 4.120 0.000 0.000 0.247 189 V C 2.335 178.394 176.094 -0.059 0.000 1.048 189 V CA 1.757 64.046 62.300 -0.019 0.000 1.049 189 V CB -0.667 31.082 31.823 -0.122 0.000 0.672 189 V HN 0.531 nan 8.190 nan 0.000 0.457 190 I N 0.236 120.760 120.570 -0.077 0.000 2.179 190 I HA -0.262 3.908 4.170 0.000 0.000 0.242 190 I C 2.506 178.606 176.117 -0.028 0.000 1.088 190 I CA 1.772 63.006 61.300 -0.110 0.000 1.357 190 I CB -0.387 37.428 38.000 -0.307 0.000 1.051 190 I HN 0.313 nan 8.210 nan 0.000 0.409 191 E N 0.300 120.496 120.200 -0.007 0.000 2.118 191 E HA -0.227 4.124 4.350 0.000 0.000 0.195 191 E C 2.276 178.950 176.600 0.123 0.000 0.992 191 E CA 1.167 57.601 56.400 0.056 0.000 0.804 191 E CB -0.175 29.558 29.700 0.054 0.000 0.741 191 E HN 0.463 nan 8.360 nan 0.000 0.458 192 L N 0.295 121.594 121.223 0.127 0.000 2.056 192 L HA -0.164 4.176 4.340 0.000 0.000 0.207 192 L C 2.564 179.508 176.870 0.124 0.000 1.078 192 L CA 0.952 55.931 54.840 0.231 0.000 0.749 192 L CB -0.458 41.757 42.059 0.260 0.000 0.901 192 L HN 0.157 nan 8.230 nan 0.000 0.433 193 A N 0.176 122.959 122.820 -0.062 0.000 1.858 193 A HA -0.216 4.104 4.320 0.000 0.000 0.216 193 A C 2.556 180.133 177.584 -0.011 0.000 1.190 193 A CA 1.890 53.715 52.037 -0.353 0.000 0.617 193 A CB -0.906 17.518 19.000 -0.961 0.000 0.827 193 A HN 0.394 nan 8.150 nan 0.000 0.443 194 A N -0.026 122.929 122.820 0.225 0.000 1.869 194 A HA -0.013 4.307 4.320 0.000 0.000 0.218 194 A C 2.568 180.292 177.584 0.233 0.000 1.203 194 A CA 2.968 55.207 52.037 0.336 0.000 0.638 194 A CB -1.331 17.804 19.000 0.225 0.000 0.831 194 A HN 1.287 nan 8.150 nan 0.000 0.450 195 A N -0.338 122.610 122.820 0.214 0.000 1.972 195 A HA -0.083 4.237 4.320 0.000 0.000 0.219 195 A C 2.505 180.123 177.584 0.056 0.000 1.169 195 A CA 2.553 54.754 52.037 0.274 0.000 0.635 195 A CB -0.850 18.398 19.000 0.415 0.000 0.810 195 A HN 1.116 nan 8.150 nan 0.000 0.446 196 S N -1.049 114.564 115.700 -0.146 0.000 2.406 196 S HA -0.033 4.437 4.470 0.000 0.000 0.224 196 S C 1.994 176.547 174.600 -0.078 0.000 1.030 196 S CA 1.084 59.014 58.200 -0.451 0.000 0.958 196 S CB -0.200 62.657 63.200 -0.571 0.000 0.811 196 S HN 0.435 nan 8.310 nan 0.000 0.489 197 K N 1.467 121.953 120.400 0.144 0.000 2.025 197 K HA -0.152 4.168 4.320 0.000 0.000 0.207 197 K C 1.892 178.495 176.600 0.005 0.000 1.049 197 K CA 1.737 58.109 56.287 0.141 0.000 0.933 197 K CB -0.788 31.920 32.500 0.347 0.000 0.714 197 K HN 0.390 nan 8.250 nan 0.000 0.438 198 D N 0.761 121.206 120.400 0.076 0.000 2.127 198 D HA -0.222 4.418 4.640 0.000 0.000 0.190 198 D C 2.042 178.312 176.300 -0.049 0.000 1.000 198 D CA 1.319 55.367 54.000 0.080 0.000 0.839 198 D CB -0.018 40.903 40.800 0.201 0.000 0.955 198 D HN 0.024 nan 8.370 nan 0.000 0.446 199 R N -0.751 119.586 120.500 -0.272 0.000 2.062 199 R HA -0.108 4.232 4.340 0.000 0.000 0.231 199 R C 1.968 177.827 176.300 -0.734 0.000 1.136 199 R CA 1.345 57.031 56.100 -0.690 0.000 0.948 199 R CB -0.652 28.793 30.300 -1.426 0.000 0.845 199 R HN 0.403 nan 8.270 nan 0.000 0.430 200 Y N -1.455 118.496 120.300 -0.580 0.000 2.467 200 Y HA 0.290 4.840 4.550 0.000 0.000 0.250 200 Y C 1.244 176.641 175.900 -0.839 0.000 1.155 200 Y CA 0.231 57.859 58.100 -0.787 0.000 1.249 200 Y CB 0.457 38.174 38.460 -1.239 0.000 1.146 200 Y HN 0.309 nan 8.280 nan 0.000 0.524 201 G N 0.697 109.220 108.800 -0.462 0.000 2.221 201 G HA2 -0.318 3.642 3.960 0.000 0.000 0.265 201 G HA3 -0.318 3.642 3.960 0.000 0.000 0.265 201 G C -0.303 174.445 174.900 -0.254 0.000 1.041 201 G CA -0.357 44.584 45.100 -0.266 0.000 0.807 201 G HN 0.168 nan 8.290 nan 0.000 0.502 202 F N -0.451 119.382 119.950 -0.196 0.000 2.578 202 F HA 0.410 4.937 4.527 0.000 0.000 0.376 202 F C 1.468 177.079 175.800 -0.315 0.000 1.085 202 F CA -0.021 57.751 58.000 -0.380 0.000 1.260 202 F CB 0.971 39.464 39.000 -0.845 0.000 1.095 202 F HN -0.037 nan 8.300 nan 0.000 0.573 203 K N 1.415 121.796 120.400 -0.031 0.000 2.410 203 K HA 0.163 4.483 4.320 0.000 0.000 0.200 203 K C -0.939 175.606 176.600 -0.091 0.000 1.023 203 K CA 0.212 56.485 56.287 -0.023 0.000 1.149 203 K CB 0.130 32.637 32.500 0.013 0.000 0.859 203 K HN 0.490 nan 8.250 nan 0.000 0.514 204 D N -0.590 119.640 120.400 -0.283 0.000 2.947 204 D HA 0.243 4.883 4.640 0.000 0.000 0.224 204 D C -0.913 174.961 176.300 -0.712 0.000 1.230 204 D CA -0.446 53.354 54.000 -0.334 0.000 0.871 204 D CB 1.599 42.257 40.800 -0.238 0.000 1.671 204 D HN -0.191 nan 8.370 nan 0.000 0.507 205 F N 0.725 120.475 119.950 -0.334 0.000 2.588 205 F HA 0.415 4.942 4.527 0.000 0.000 0.310 205 F C 0.124 175.677 175.800 -0.411 0.000 1.082 205 F CA -0.776 56.975 58.000 -0.416 0.000 0.929 205 F CB 2.703 41.477 39.000 -0.376 0.000 1.254 205 F HN -0.017 nan 8.300 nan 0.000 0.455 206 K N 2.390 122.635 120.400 -0.258 0.000 2.378 206 K HA 0.701 5.021 4.320 0.000 0.000 0.252 206 K C -2.037 174.407 176.600 -0.261 0.000 0.931 206 K CA -0.862 55.198 56.287 -0.379 0.000 0.794 206 K CB 2.047 34.113 32.500 -0.723 0.000 1.181 206 K HN 0.591 nan 8.250 nan 0.000 0.425 207 L N 3.505 124.596 121.223 -0.221 0.000 2.307 207 L HA 0.449 4.789 4.340 0.000 0.000 0.284 207 L C -0.830 175.913 176.870 -0.211 0.000 1.023 207 L CA -0.435 54.283 54.840 -0.204 0.000 0.810 207 L CB 1.176 43.125 42.059 -0.183 0.000 1.231 207 L HN 0.473 nan 8.230 nan 0.000 0.423 208 K N 3.406 123.591 120.400 -0.358 0.000 2.378 208 K HA 0.517 4.837 4.320 0.000 0.000 0.288 208 K C 0.172 176.697 176.600 -0.124 0.000 1.057 208 K CA 0.412 56.469 56.287 -0.384 0.000 0.971 208 K CB 0.403 32.297 32.500 -1.009 0.000 0.975 208 K HN 0.799 nan 8.250 nan 0.000 0.475 209 G N 1.679 110.441 108.800 -0.064 0.000 2.543 209 G HA2 0.455 4.416 3.960 0.000 0.000 0.267 209 G HA3 0.455 4.416 3.960 0.000 0.000 0.267 209 G C 0.362 175.275 174.900 0.021 0.000 1.406 209 G CA -0.421 44.700 45.100 0.036 0.000 1.048 209 G HN 1.042 nan 8.290 nan 0.000 0.548 210 G N -2.778 106.038 108.800 0.027 0.000 2.143 210 G HA2 -0.182 3.778 3.960 0.000 0.000 0.248 210 G HA3 -0.182 3.778 3.960 0.000 0.000 0.248 210 G C 0.688 175.618 174.900 0.050 0.000 0.991 210 G CA 0.792 45.911 45.100 0.032 0.000 0.689 210 G HN 1.124 nan 8.290 nan 0.000 0.522 211 V N -1.579 118.340 119.914 0.009 0.000 2.743 211 V HA 0.504 4.624 4.120 0.000 0.000 0.237 211 V C 1.178 176.979 176.094 -0.489 0.000 1.113 211 V CA 1.218 63.359 62.300 -0.265 0.000 1.141 211 V CB -0.223 31.374 31.823 -0.377 0.000 0.873 211 V HN 0.207 nan 8.190 nan 0.000 0.486 212 F N -0.166 119.767 119.950 -0.029 0.000 2.585 212 F HA 0.580 5.108 4.527 0.000 0.000 0.350 212 F C 0.443 176.295 175.800 0.086 0.000 1.074 212 F CA -1.396 56.589 58.000 -0.024 0.000 1.032 212 F CB 0.274 39.193 39.000 -0.135 0.000 1.330 212 F HN -0.145 nan 8.300 nan 0.000 0.495 213 E N 0.239 120.615 120.200 0.293 0.000 2.558 213 E HA 0.130 4.480 4.350 0.000 0.000 0.255 213 E C 1.258 177.974 176.600 0.192 0.000 0.968 213 E CA 0.693 57.204 56.400 0.185 0.000 0.939 213 E CB 0.272 30.035 29.700 0.105 0.000 0.921 213 E HN 0.752 nan 8.360 nan 0.000 0.477 214 G N 2.773 111.669 108.800 0.159 0.000 2.606 214 G HA2 -0.411 3.549 3.960 0.000 0.000 0.223 214 G HA3 -0.411 3.549 3.960 0.000 0.000 0.223 214 G C 1.534 176.426 174.900 -0.014 0.000 1.106 214 G CA 1.440 46.575 45.100 0.059 0.000 0.745 214 G HN 0.595 nan 8.290 nan 0.000 0.597 215 S N 0.240 115.913 115.700 -0.046 0.000 2.371 215 S HA 0.031 4.501 4.470 0.000 0.000 0.224 215 S C 2.120 176.737 174.600 0.029 0.000 1.029 215 S CA 1.493 59.673 58.200 -0.034 0.000 0.978 215 S CB -0.174 62.997 63.200 -0.048 0.000 0.833 215 S HN 0.271 nan 8.310 nan 0.000 0.466 216 K N 1.455 121.885 120.400 0.050 0.000 2.097 216 K HA 0.043 4.364 4.320 0.000 0.000 0.206 216 K C 2.238 178.910 176.600 0.119 0.000 1.049 216 K CA 1.563 57.872 56.287 0.036 0.000 0.933 216 K CB -0.217 32.259 32.500 -0.041 0.000 0.717 216 K HN 0.597 nan 8.250 nan 0.000 0.442 217 E N -0.179 120.155 120.200 0.224 0.000 2.107 217 E HA -0.103 4.247 4.350 0.000 0.000 0.191 217 E C 1.759 178.500 176.600 0.236 0.000 0.982 217 E CA 0.613 57.209 56.400 0.328 0.000 0.809 217 E CB 0.021 29.985 29.700 0.440 0.000 0.756 217 E HN 0.131 nan 8.360 nan 0.000 0.459 218 I N 1.986 122.670 120.570 0.190 0.000 2.163 218 I HA -0.254 3.916 4.170 0.000 0.000 0.243 218 I C 1.773 177.944 176.117 0.091 0.000 1.085 218 I CA 1.442 62.821 61.300 0.132 0.000 1.347 218 I CB -1.086 36.953 38.000 0.065 0.000 1.044 218 I HN 0.059 nan 8.210 nan 0.000 0.408 219 D N 0.645 121.089 120.400 0.073 0.000 2.149 219 D HA -0.178 4.462 4.640 0.000 0.000 0.194 219 D C 2.183 178.523 176.300 0.066 0.000 1.001 219 D CA 1.870 55.903 54.000 0.055 0.000 0.849 219 D CB -0.217 40.605 40.800 0.037 0.000 0.939 219 D HN 0.284 nan 8.370 nan 0.000 0.449 220 T N -0.120 114.490 114.554 0.093 0.000 2.812 220 T HA -0.096 4.254 4.350 0.000 0.000 0.264 220 T C 2.184 176.911 174.700 0.045 0.000 1.042 220 T CA 1.478 63.625 62.100 0.079 0.000 1.140 220 T CB -0.247 68.696 68.868 0.125 0.000 0.870 220 T HN 0.187 nan 8.240 nan 0.000 0.445 221 V N -0.129 119.818 119.914 0.054 0.000 2.667 221 V HA 0.032 4.153 4.120 0.000 0.000 0.252 221 V C 2.173 178.294 176.094 0.045 0.000 1.065 221 V CA 1.056 63.374 62.300 0.031 0.000 1.083 221 V CB -1.035 30.809 31.823 0.035 0.000 0.692 221 V HN 0.429 nan 8.190 nan 0.000 0.468 222 I N 0.162 120.765 120.570 0.055 0.000 2.202 222 I HA -0.117 4.053 4.170 0.000 0.000 0.242 222 I C 2.931 179.088 176.117 0.066 0.000 1.091 222 I CA 1.698 63.029 61.300 0.052 0.000 1.368 222 I CB -0.417 37.609 38.000 0.043 0.000 1.058 222 I HN 0.257 nan 8.210 nan 0.000 0.410 223 E N 0.634 120.881 120.200 0.078 0.000 2.204 223 E HA -0.167 4.183 4.350 0.000 0.000 0.195 223 E C 2.306 179.025 176.600 0.198 0.000 0.990 223 E CA 1.065 57.543 56.400 0.129 0.000 0.821 223 E CB -0.133 29.632 29.700 0.108 0.000 0.750 223 E HN 0.504 nan 8.360 nan 0.000 0.477 224 L N 0.593 121.891 121.223 0.124 0.000 2.109 224 L HA -0.118 4.222 4.340 0.000 0.000 0.207 224 L C 2.557 179.566 176.870 0.231 0.000 1.086 224 L CA 0.889 55.828 54.840 0.164 0.000 0.760 224 L CB -0.209 41.860 42.059 0.016 0.000 0.910 224 L HN -0.067 nan 8.230 nan 0.000 0.437 225 K N 0.536 121.018 120.400 0.137 0.000 2.097 225 K HA -0.148 4.172 4.320 0.000 0.000 0.205 225 K C 2.036 178.691 176.600 0.091 0.000 1.050 225 K CA 1.292 57.650 56.287 0.118 0.000 0.938 225 K CB 0.005 32.547 32.500 0.069 0.000 0.718 225 K HN 0.254 nan 8.250 nan 0.000 0.442 226 K N -0.511 119.927 120.400 0.063 0.000 2.032 226 K HA -0.180 4.140 4.320 0.000 0.000 0.209 226 K C 2.119 178.640 176.600 -0.132 0.000 1.048 226 K CA 1.731 57.997 56.287 -0.034 0.000 0.927 226 K CB -0.243 32.225 32.500 -0.054 0.000 0.712 226 K HN 0.279 nan 8.250 nan 0.000 0.441 227 H N -1.757 117.233 119.070 -0.134 0.000 2.470 227 H HA 0.044 4.600 4.556 0.000 0.000 0.289 227 H C -0.102 174.836 175.328 -0.650 0.000 1.033 227 H CA 0.823 56.625 56.048 -0.410 0.000 1.331 227 H CB 0.254 29.698 29.762 -0.531 0.000 1.414 227 H HN 0.004 nan 8.280 nan 0.000 0.545 228 F N 0.723 120.731 119.950 0.097 0.000 2.622 228 F HA 0.253 4.780 4.527 0.000 0.000 0.338 228 F C -1.810 174.031 175.800 0.069 0.000 1.334 228 F CA -2.020 56.035 58.000 0.091 0.000 1.179 228 F CB 1.630 40.699 39.000 0.115 0.000 1.471 228 F HN 0.002 nan 8.300 nan 0.000 0.576 229 P HA -0.112 nan 4.420 nan 0.000 0.221 229 P C 0.536 177.898 177.300 0.104 0.000 1.150 229 P CA 1.383 64.538 63.100 0.092 0.000 0.800 229 P CB 0.497 32.219 31.700 0.036 0.000 0.787 230 D N -0.553 119.925 120.400 0.131 0.000 2.349 230 D HA 0.175 4.815 4.640 0.000 0.000 0.214 230 D C 0.849 177.221 176.300 0.120 0.000 1.063 230 D CA 0.090 54.155 54.000 0.108 0.000 0.847 230 D CB 0.392 41.250 40.800 0.096 0.000 0.933 230 D HN 0.123 nan 8.370 nan 0.000 0.513 231 A N 0.810 123.735 122.820 0.175 0.000 2.316 231 A HA 0.444 4.764 4.320 0.000 0.000 0.284 231 A C 0.283 177.919 177.584 0.087 0.000 1.115 231 A CA -0.401 51.729 52.037 0.154 0.000 0.812 231 A CB 0.597 19.765 19.000 0.280 0.000 1.064 231 A HN -0.048 nan 8.150 nan 0.000 0.489 232 R N 1.115 121.629 120.500 0.023 0.000 2.210 232 R HA 0.387 4.727 4.340 0.000 0.000 0.338 232 R C -1.197 175.057 176.300 -0.076 0.000 1.062 232 R CA 0.082 56.163 56.100 -0.031 0.000 0.902 232 R CB 0.312 30.582 30.300 -0.049 0.000 1.050 232 R HN 0.607 nan 8.270 nan 0.000 0.461 233 I N 2.218 122.743 120.570 -0.075 0.000 2.392 233 I HA 0.281 4.451 4.170 0.000 0.000 0.295 233 I C 0.403 176.379 176.117 -0.236 0.000 0.985 233 I CA 0.059 61.296 61.300 -0.106 0.000 1.221 233 I CB 1.996 39.977 38.000 -0.031 0.000 1.366 233 I HN 0.619 nan 8.210 nan 0.000 0.467 234 T N 3.901 118.265 114.554 -0.317 0.000 2.883 234 T HA 0.781 5.131 4.350 0.000 0.000 0.301 234 T C -1.138 173.405 174.700 -0.262 0.000 1.158 234 T CA -0.822 61.022 62.100 -0.428 0.000 1.007 234 T CB 1.681 69.990 68.868 -0.933 0.000 1.186 234 T HN 0.369 nan 8.240 nan 0.000 0.499 235 L N 1.158 122.274 121.223 -0.179 0.000 2.381 235 L HA 0.832 5.172 4.340 0.000 0.000 0.268 235 L C -1.665 175.123 176.870 -0.137 0.000 0.997 235 L CA -0.304 54.466 54.840 -0.117 0.000 0.818 235 L CB 2.131 44.185 42.059 -0.009 0.000 1.310 235 L HN 0.908 nan 8.230 nan 0.000 0.416 236 D N 4.903 125.212 120.400 -0.150 0.000 2.420 236 D HA 0.486 5.126 4.640 0.000 0.000 0.255 236 D C -2.329 173.840 176.300 -0.219 0.000 1.185 236 D CA -1.940 51.964 54.000 -0.159 0.000 0.904 236 D CB 2.005 42.769 40.800 -0.060 0.000 1.102 236 D HN 0.299 nan 8.370 nan 0.000 0.534 237 P HA 0.165 nan 4.420 nan 0.000 0.249 237 P C -0.364 176.735 177.300 -0.335 0.000 1.229 237 P CA 0.145 62.924 63.100 -0.535 0.000 0.788 237 P CB -0.005 30.863 31.700 -1.387 0.000 1.072 238 N N -2.110 116.457 118.700 -0.222 0.000 2.782 238 N HA -0.188 4.553 4.740 0.000 0.000 0.251 238 N C 0.771 176.226 175.510 -0.092 0.000 1.101 238 N CA 0.438 53.432 53.050 -0.093 0.000 0.764 238 N CB -1.373 37.117 38.487 0.004 0.000 1.122 238 N HN 0.305 nan 8.380 nan 0.000 0.561 239 G N -1.081 107.605 108.800 -0.191 0.000 2.143 239 G HA2 -0.381 3.579 3.960 0.000 0.000 0.249 239 G HA3 -0.381 3.579 3.960 0.000 0.000 0.249 239 G C 1.121 175.969 174.900 -0.086 0.000 0.981 239 G CA 0.561 45.583 45.100 -0.130 0.000 0.665 239 G HN 1.080 nan 8.290 nan 0.000 0.528 240 C N -1.666 117.551 119.300 -0.138 0.000 2.576 240 C HA 0.509 4.969 4.460 0.000 0.000 0.267 240 C C 1.180 176.263 174.990 0.155 0.000 1.364 240 C CA -1.286 57.725 59.018 -0.011 0.000 1.723 240 C CB -1.202 26.546 27.740 0.014 0.000 1.778 240 C HN 0.366 nan 8.230 nan 0.000 0.572 241 W N 2.928 124.229 121.300 0.003 0.000 2.313 241 W HA 0.530 5.190 4.660 -0.000 0.000 0.328 241 W C 0.808 177.331 176.519 0.005 0.000 1.197 241 W CA -0.916 56.433 57.345 0.006 0.000 1.235 241 W CB 0.451 29.915 29.460 0.007 0.000 1.158 241 W HN 0.373 nan 8.180 nan 0.000 0.578 242 S N 1.829 117.669 115.700 0.233 0.000 2.603 242 S HA 0.099 4.569 4.470 0.000 0.000 0.268 242 S C 0.957 175.655 174.600 0.163 0.000 1.317 242 S CA -0.622 57.666 58.200 0.146 0.000 1.012 242 S CB 1.038 64.292 63.200 0.090 0.000 0.926 242 S HN 0.436 nan 8.310 nan 0.000 0.539 243 L N 1.252 122.553 121.223 0.131 0.000 1.997 243 L HA -0.134 4.206 4.340 0.000 0.000 0.216 243 L C 1.859 178.813 176.870 0.140 0.000 1.074 243 L CA 2.229 57.160 54.840 0.151 0.000 0.763 243 L CB -1.352 40.762 42.059 0.093 0.000 0.890 243 L HN 0.817 nan 8.230 nan 0.000 0.434 244 D N -0.558 119.889 120.400 0.079 0.000 2.133 244 D HA -0.235 4.405 4.640 0.000 0.000 0.195 244 D C 2.169 178.488 176.300 0.031 0.000 0.997 244 D CA 1.537 55.564 54.000 0.045 0.000 0.840 244 D CB -0.011 40.803 40.800 0.022 0.000 0.947 244 D HN 0.587 nan 8.370 nan 0.000 0.452 245 E N -0.135 120.080 120.200 0.026 0.000 2.107 245 E HA -0.086 4.264 4.350 0.000 0.000 0.191 245 E C 1.973 178.516 176.600 -0.096 0.000 0.982 245 E CA 0.735 57.097 56.400 -0.063 0.000 0.809 245 E CB 0.066 29.714 29.700 -0.086 0.000 0.756 245 E HN 0.175 nan 8.360 nan 0.000 0.459 246 A N 0.922 123.806 122.820 0.106 0.000 1.902 246 A HA -0.157 4.163 4.320 0.000 0.000 0.217 246 A C 2.086 179.879 177.584 0.348 0.000 1.181 246 A CA 1.087 53.308 52.037 0.307 0.000 0.623 246 A CB -0.497 18.799 19.000 0.493 0.000 0.818 246 A HN 0.273 nan 8.150 nan 0.000 0.443 247 I N -0.952 119.760 120.570 0.237 0.000 2.252 247 I HA -0.230 3.940 4.170 0.000 0.000 0.245 247 I C 2.778 178.901 176.117 0.011 0.000 1.102 247 I CA 0.988 62.338 61.300 0.083 0.000 1.385 247 I CB -0.272 37.737 38.000 0.014 0.000 1.064 247 I HN 0.310 nan 8.210 nan 0.000 0.414 248 Q N 0.642 120.432 119.800 -0.016 0.000 2.061 248 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 248 Q C 2.382 178.340 176.000 -0.071 0.000 0.984 248 Q CA 1.781 57.553 55.803 -0.052 0.000 0.846 248 Q CB -0.370 28.325 28.738 -0.072 0.000 0.902 248 Q HN 0.526 nan 8.270 nan 0.000 0.421 249 L N -0.945 120.203 121.223 -0.125 0.000 2.141 249 L HA -0.133 4.207 4.340 0.000 0.000 0.209 249 L C 1.851 178.702 176.870 -0.032 0.000 1.094 249 L CA 0.531 55.273 54.840 -0.164 0.000 0.763 249 L CB -0.098 41.688 42.059 -0.455 0.000 0.908 249 L HN 0.121 nan 8.230 nan 0.000 0.437 250 C N -0.259 119.075 119.300 0.058 0.000 2.353 250 C HA 0.121 4.582 4.460 0.000 0.000 0.338 250 C C 2.161 177.170 174.990 0.031 0.000 1.343 250 C CA -0.723 58.364 59.018 0.116 0.000 1.760 250 C CB -0.982 26.934 27.740 0.293 0.000 2.111 250 C HN 0.273 nan 8.230 nan 0.000 0.576 251 K N 1.891 122.290 120.400 -0.000 0.000 1.965 251 K HA -0.034 4.286 4.320 0.000 0.000 0.214 251 K C 2.052 178.645 176.600 -0.012 0.000 1.042 251 K CA 1.692 57.967 56.287 -0.020 0.000 0.950 251 K CB -0.796 31.688 32.500 -0.026 0.000 0.733 251 K HN 0.469 nan 8.250 nan 0.000 0.441 252 G N 0.878 109.676 108.800 -0.003 0.000 2.956 252 G HA2 0.010 3.970 3.960 0.000 0.000 0.207 252 G HA3 0.010 3.970 3.960 0.000 0.000 0.207 252 G C 1.065 175.972 174.900 0.012 0.000 1.162 252 G CA -0.094 45.007 45.100 0.001 0.000 0.796 252 G HN 0.161 nan 8.290 nan 0.000 0.527 253 L N 0.166 121.403 121.223 0.023 0.000 2.653 253 L HA 0.146 4.486 4.340 0.000 0.000 0.232 253 L C 1.757 178.653 176.870 0.043 0.000 1.169 253 L CA -0.223 54.641 54.840 0.041 0.000 0.951 253 L CB -0.247 41.852 42.059 0.068 0.000 1.181 253 L HN 0.208 nan 8.230 nan 0.000 0.460 254 N N 0.779 119.496 118.700 0.028 0.000 2.166 254 N HA -0.181 4.559 4.740 0.000 0.000 0.186 254 N C 0.873 176.400 175.510 0.029 0.000 1.019 254 N CA 1.425 54.492 53.050 0.029 0.000 0.856 254 N CB 0.170 38.666 38.487 0.015 0.000 0.993 254 N HN 0.376 nan 8.380 nan 0.000 0.426 255 D N -0.049 120.365 120.400 0.024 0.000 2.269 255 D HA -0.024 4.616 4.640 0.000 0.000 0.208 255 D C 1.875 178.191 176.300 0.026 0.000 0.963 255 D CA 0.363 54.376 54.000 0.023 0.000 0.864 255 D CB 0.301 41.111 40.800 0.017 0.000 0.936 255 D HN 0.063 nan 8.370 nan 0.000 0.505 256 V N -0.298 119.633 119.914 0.029 0.000 2.788 256 V HA 0.128 4.249 4.120 0.000 0.000 0.241 256 V C 0.941 177.047 176.094 0.019 0.000 1.083 256 V CA 0.326 62.644 62.300 0.030 0.000 1.103 256 V CB 0.332 32.177 31.823 0.037 0.000 0.800 256 V HN 0.027 nan 8.190 nan 0.000 0.476 257 L N 0.627 121.865 121.223 0.025 0.000 2.272 257 L HA 0.309 4.650 4.340 0.000 0.000 0.289 257 L C 1.408 178.277 176.870 -0.003 0.000 1.032 257 L CA -0.098 54.740 54.840 -0.002 0.000 0.810 257 L CB 1.609 43.693 42.059 0.042 0.000 1.205 257 L HN 0.108 nan 8.230 nan 0.000 0.422 258 T N 1.681 116.194 114.554 -0.069 0.000 2.777 258 T HA -0.074 4.276 4.350 0.000 0.000 0.266 258 T C -0.169 174.584 174.700 0.089 0.000 1.040 258 T CA 1.519 63.606 62.100 -0.022 0.000 1.141 258 T CB -0.125 68.692 68.868 -0.086 0.000 0.868 258 T HN 0.602 nan 8.240 nan 0.000 0.444 259 Y N -1.476 118.834 120.300 0.018 0.000 2.609 259 Y HA 0.723 5.274 4.550 0.000 0.000 0.336 259 Y C -1.351 174.569 175.900 0.032 0.000 1.129 259 Y CA -2.227 55.891 58.100 0.031 0.000 1.040 259 Y CB 1.010 39.470 38.460 0.000 0.000 1.310 259 Y HN -0.060 nan 8.280 nan 0.000 0.460 260 A N 1.946 124.959 122.820 0.321 0.000 2.303 260 A HA 0.589 4.909 4.320 0.000 0.000 0.320 260 A C -0.913 176.770 177.584 0.165 0.000 1.192 260 A CA -0.647 51.501 52.037 0.186 0.000 0.821 260 A CB 0.662 19.762 19.000 0.166 0.000 1.188 260 A HN 0.810 nan 8.150 nan 0.000 0.492 261 E N 2.404 122.663 120.200 0.099 0.000 2.133 261 E HA 0.415 4.765 4.350 0.000 0.000 0.274 261 E C -1.111 175.422 176.600 -0.112 0.000 0.930 261 E CA -0.711 55.700 56.400 0.018 0.000 0.770 261 E CB 0.620 30.363 29.700 0.072 0.000 1.104 261 E HN 0.513 nan 8.360 nan 0.000 0.403 262 D N 4.015 124.334 120.400 -0.135 0.000 2.697 262 D HA -0.135 4.505 4.640 0.000 0.000 0.235 262 D C -1.581 174.553 176.300 -0.276 0.000 1.167 262 D CA 0.617 54.516 54.000 -0.168 0.000 0.656 262 D CB -0.464 40.271 40.800 -0.108 0.000 1.025 262 D HN 0.510 nan 8.370 nan 0.000 0.419 263 P HA -0.092 nan 4.420 nan 0.000 0.216 263 P C 0.798 177.933 177.300 -0.275 0.000 1.153 263 P CA 1.018 63.835 63.100 -0.472 0.000 0.844 263 P CB 0.158 31.551 31.700 -0.511 0.000 0.787 264 C N -1.408 117.774 119.300 -0.195 0.000 2.608 264 C HA 0.762 5.222 4.460 0.000 0.000 0.325 264 C C -0.241 174.732 174.990 -0.029 0.000 1.147 264 C CA -1.302 57.699 59.018 -0.029 0.000 1.359 264 C CB 0.537 28.319 27.740 0.070 0.000 1.912 264 C HN 0.081 nan 8.230 nan 0.000 0.466 265 I N 1.323 121.898 120.570 0.009 0.000 3.237 265 I HA 0.647 4.817 4.170 0.000 0.000 0.308 265 I C 1.236 177.384 176.117 0.051 0.000 1.093 265 I CA -0.297 61.015 61.300 0.020 0.000 1.001 265 I CB 1.758 39.766 38.000 0.012 0.000 1.245 265 I HN 1.098 nan 8.210 nan 0.000 0.485 266 G N 2.328 111.164 108.800 0.060 0.000 2.238 266 G HA2 0.117 4.077 3.960 0.000 0.000 0.234 266 G HA3 0.117 4.077 3.960 0.000 0.000 0.234 266 G C -0.569 174.381 174.900 0.084 0.000 1.181 266 G CA 0.155 45.305 45.100 0.083 0.000 0.871 266 G HN 0.735 nan 8.290 nan 0.000 0.490 267 E N 0.307 120.580 120.200 0.123 0.000 2.401 267 E HA 0.276 4.627 4.350 0.000 0.000 0.280 267 E C 0.024 176.732 176.600 0.180 0.000 1.039 267 E CA -0.918 55.551 56.400 0.115 0.000 0.814 267 E CB 0.526 30.284 29.700 0.097 0.000 1.275 267 E HN 0.454 nan 8.360 nan 0.000 0.448 268 N N 0.236 119.010 118.700 0.123 0.000 2.693 268 N HA -0.261 4.479 4.740 0.000 0.000 0.249 268 N C 0.731 176.250 175.510 0.014 0.000 1.119 268 N CA 1.104 54.226 53.050 0.120 0.000 0.717 268 N CB -1.075 37.537 38.487 0.209 0.000 1.071 268 N HN 1.075 nan 8.380 nan 0.000 0.555 269 G N -2.658 106.115 108.800 -0.046 0.000 2.157 269 G HA2 -0.335 3.626 3.960 0.000 0.000 0.239 269 G HA3 -0.335 3.626 3.960 0.000 0.000 0.239 269 G C -0.273 174.435 174.900 -0.319 0.000 0.982 269 G CA 0.230 45.209 45.100 -0.202 0.000 0.650 269 G HN 0.453 nan 8.290 nan 0.000 0.527 270 Y N 1.534 121.838 120.300 0.007 0.000 2.387 270 Y HA 0.631 5.181 4.550 -0.000 0.000 0.336 270 Y C 1.044 176.951 175.900 0.011 0.000 1.067 270 Y CA -0.281 57.824 58.100 0.010 0.000 1.114 270 Y CB 1.678 40.151 38.460 0.020 0.000 1.208 270 Y HN 0.352 nan 8.280 nan 0.000 0.458 271 S N 0.364 116.156 115.700 0.153 0.000 2.624 271 S HA 0.277 4.747 4.470 0.000 0.000 0.263 271 S C 1.429 176.093 174.600 0.108 0.000 1.287 271 S CA -0.232 58.025 58.200 0.095 0.000 0.990 271 S CB 1.053 64.288 63.200 0.057 0.000 0.950 271 S HN 0.958 nan 8.310 nan 0.000 0.561 272 G N 0.619 109.467 108.800 0.079 0.000 2.432 272 G HA2 -0.166 3.794 3.960 0.000 0.000 0.219 272 G HA3 -0.166 3.794 3.960 0.000 0.000 0.219 272 G C 1.526 176.470 174.900 0.073 0.000 1.135 272 G CA 0.426 45.567 45.100 0.068 0.000 0.767 272 G HN 0.793 nan 8.290 nan 0.000 0.550 273 R N 0.238 120.790 120.500 0.086 0.000 2.092 273 R HA 0.047 4.387 4.340 0.000 0.000 0.231 273 R C 2.499 178.856 176.300 0.095 0.000 1.119 273 R CA 1.296 57.454 56.100 0.096 0.000 0.970 273 R CB -0.201 30.172 30.300 0.121 0.000 0.864 273 R HN 0.439 nan 8.270 nan 0.000 0.440 274 E N 0.349 120.610 120.200 0.103 0.000 2.047 274 E HA -0.103 4.247 4.350 0.000 0.000 0.191 274 E C 0.782 177.415 176.600 0.054 0.000 0.987 274 E CA 0.527 56.987 56.400 0.100 0.000 0.799 274 E CB 0.061 29.869 29.700 0.180 0.000 0.752 274 E HN 0.077 nan 8.360 nan 0.000 0.449 278 E N -0.630 119.614 120.200 0.073 0.000 2.107 278 E HA -0.052 4.298 4.350 0.000 0.000 0.191 278 E C 1.606 178.251 176.600 0.075 0.000 0.982 278 E CA 1.354 57.777 56.400 0.038 0.000 0.809 278 E CB -0.155 29.533 29.700 -0.020 0.000 0.756 278 E HN 0.649 nan 8.360 nan 0.000 0.459 279 F N 1.848 121.803 119.950 0.010 0.000 2.102 279 F HA -0.168 4.359 4.527 0.000 0.000 0.298 279 F C 2.395 178.216 175.800 0.036 0.000 1.105 279 F CA 1.492 59.511 58.000 0.032 0.000 1.239 279 F CB 0.013 39.048 39.000 0.058 0.000 0.991 279 F HN -0.209 nan 8.300 nan 0.000 0.474 280 R N 0.166 120.775 120.500 0.181 0.000 2.088 280 R HA -0.229 4.111 4.340 0.000 0.000 0.232 280 R C 2.546 178.807 176.300 -0.066 0.000 1.136 280 R CA 2.061 58.203 56.100 0.069 0.000 0.926 280 R CB -0.509 29.875 30.300 0.140 0.000 0.837 280 R HN 0.211 nan 8.270 nan 0.000 0.429 281 R N 0.120 120.605 120.500 -0.025 0.000 2.139 281 R HA -0.143 4.197 4.340 0.000 0.000 0.243 281 R C 2.087 178.339 176.300 -0.080 0.000 1.145 281 R CA 1.770 57.848 56.100 -0.038 0.000 0.976 281 R CB 0.037 30.328 30.300 -0.015 0.000 0.866 281 R HN 0.213 nan 8.270 nan 0.000 0.449 282 R N -1.728 118.694 120.500 -0.131 0.000 2.189 282 R HA 0.033 4.373 4.340 0.000 0.000 0.203 282 R C 1.859 178.036 176.300 -0.205 0.000 1.012 282 R CA 1.457 57.471 56.100 -0.144 0.000 1.015 282 R CB 0.400 30.628 30.300 -0.120 0.000 0.938 282 R HN 0.363 nan 8.270 nan 0.000 0.472 283 T N -4.118 110.230 114.554 -0.343 0.000 3.023 283 T HA 0.188 4.538 4.350 0.000 0.000 0.249 283 T C 1.547 176.122 174.700 -0.209 0.000 1.050 283 T CA 0.584 62.472 62.100 -0.353 0.000 1.088 283 T CB 0.776 69.231 68.868 -0.690 0.000 0.946 283 T HN 0.292 nan 8.240 nan 0.000 0.480 284 G N 1.880 110.578 108.800 -0.170 0.000 2.184 284 G HA2 -0.201 3.759 3.960 0.000 0.000 0.264 284 G HA3 -0.201 3.759 3.960 0.000 0.000 0.264 284 G C 0.104 174.988 174.900 -0.026 0.000 0.975 284 G CA 0.193 45.250 45.100 -0.072 0.000 0.642 284 G HN 0.629 nan 8.290 nan 0.000 0.536 285 I N 1.891 122.440 120.570 -0.034 0.000 2.371 285 I HA 0.233 4.403 4.170 0.000 0.000 0.290 285 I C -1.777 174.443 176.117 0.172 0.000 1.028 285 I CA -1.953 59.401 61.300 0.090 0.000 1.345 285 I CB 0.746 38.850 38.000 0.174 0.000 1.407 285 I HN -0.112 nan 8.210 nan 0.000 0.501 286 P HA 0.108 nan 4.420 nan 0.000 0.269 286 P C -0.307 177.120 177.300 0.211 0.000 1.209 286 P CA -0.050 63.147 63.100 0.160 0.000 0.776 286 P CB 0.458 32.239 31.700 0.135 0.000 0.876 287 T N -0.811 113.831 114.554 0.147 0.000 2.855 287 T HA 0.812 5.162 4.350 0.000 0.000 0.281 287 T C -0.520 174.153 174.700 -0.045 0.000 1.007 287 T CA -0.859 61.306 62.100 0.110 0.000 1.009 287 T CB 1.625 70.568 68.868 0.125 0.000 0.983 287 T HN 0.416 nan 8.240 nan 0.000 0.455 288 A N 1.512 124.267 122.820 -0.108 0.000 2.384 288 A HA 0.936 5.256 4.320 0.000 0.000 0.312 288 A C -0.058 177.448 177.584 -0.130 0.000 1.113 288 A CA -0.921 50.967 52.037 -0.249 0.000 0.779 288 A CB 1.983 20.613 19.000 -0.616 0.000 1.307 288 A HN 1.102 nan 8.150 nan 0.000 0.436 289 T N 0.500 114.975 114.554 -0.132 0.000 2.889 289 T HA 0.568 4.918 4.350 0.000 0.000 0.315 289 T C -1.489 173.168 174.700 -0.071 0.000 1.291 289 T CA -0.661 61.394 62.100 -0.076 0.000 1.028 289 T CB 0.969 69.816 68.868 -0.036 0.000 1.235 289 T HN 1.113 nan 8.240 nan 0.000 0.491 293 A N 1.913 124.789 122.820 0.092 0.000 3.082 293 A HA 0.658 4.978 4.320 0.000 0.000 0.328 293 A C 0.598 178.315 177.584 0.222 0.000 1.089 293 A CA 0.388 52.508 52.037 0.138 0.000 0.802 293 A CB -0.250 18.831 19.000 0.135 0.000 1.138 293 A HN 0.410 nan 8.150 nan 0.000 0.474 294 T N -2.494 112.120 114.554 0.099 0.000 3.054 294 T HA 0.248 4.598 4.350 0.000 0.000 0.255 294 T C 0.410 174.831 174.700 -0.465 0.000 1.035 294 T CA 0.501 62.606 62.100 0.008 0.000 0.941 294 T CB -0.566 68.290 68.868 -0.020 0.000 1.026 294 T HN 0.729 nan 8.240 nan 0.000 0.533 295 N N -1.666 116.802 118.700 -0.387 0.000 2.902 295 N HA 0.389 5.130 4.740 0.000 0.000 0.268 295 N C -0.305 175.069 175.510 -0.227 0.000 1.450 295 N CA -1.264 51.383 53.050 -0.671 0.000 0.819 295 N CB 0.087 38.345 38.487 -0.382 0.000 1.540 295 N HN 0.010 nan 8.380 nan 0.000 0.545 296 W N -0.438 120.830 121.300 -0.054 0.000 2.425 296 W HA 0.150 4.810 4.660 0.000 0.000 0.277 296 W C 2.441 178.979 176.519 0.031 0.000 1.231 296 W CA 0.476 57.898 57.345 0.130 0.000 1.248 296 W CB 0.049 29.568 29.460 0.098 0.000 1.117 296 W HN 0.564 nan 8.180 nan 0.000 0.568 297 R N 1.043 121.646 120.500 0.172 0.000 2.062 297 R HA -0.093 4.247 4.340 0.000 0.000 0.231 297 R C 0.836 177.110 176.300 -0.043 0.000 1.136 297 R CA 1.182 57.301 56.100 0.032 0.000 0.948 297 R CB -0.314 29.998 30.300 0.020 0.000 0.845 297 R HN 0.135 nan 8.270 nan 0.000 0.430 301 H N 1.759 120.909 119.070 0.134 0.000 2.353 301 H HA 0.051 4.607 4.556 -0.000 0.000 0.300 301 H C 2.397 177.789 175.328 0.107 0.000 1.090 301 H CA 2.079 58.190 56.048 0.106 0.000 1.327 301 H CB -0.855 28.959 29.762 0.087 0.000 1.383 301 H HN 0.673 nan 8.280 nan 0.000 0.508 302 A N 1.600 124.553 122.820 0.221 0.000 1.883 302 A HA -0.097 4.223 4.320 0.000 0.000 0.217 302 A C 1.804 179.480 177.584 0.153 0.000 1.186 302 A CA 0.766 52.902 52.037 0.165 0.000 0.624 302 A CB -0.770 18.314 19.000 0.139 0.000 0.822 302 A HN 0.210 nan 8.150 nan 0.000 0.444 306 Q N 0.522 120.374 119.800 0.087 0.000 2.459 306 Q HA -0.161 4.179 4.340 0.000 0.000 0.314 306 Q C 0.758 176.808 176.000 0.083 0.000 1.432 306 Q CA 0.871 56.721 55.803 0.079 0.000 0.823 306 Q CB -1.686 27.087 28.738 0.058 0.000 1.124 306 Q HN 0.549 nan 8.270 nan 0.000 0.392 307 S N -1.557 114.198 115.700 0.093 0.000 2.478 307 S HA 0.158 4.628 4.470 0.000 0.000 0.222 307 S C 1.047 175.697 174.600 0.084 0.000 1.008 307 S CA 0.705 58.961 58.200 0.093 0.000 0.928 307 S CB 0.484 63.740 63.200 0.094 0.000 0.781 307 S HN 0.485 nan 8.310 nan 0.000 0.518 308 V N -0.695 119.263 119.914 0.073 0.000 2.841 308 V HA 0.543 4.663 4.120 0.000 0.000 0.310 308 V C -0.544 175.573 176.094 0.038 0.000 1.090 308 V CA -0.901 61.426 62.300 0.044 0.000 0.930 308 V CB 2.058 33.892 31.823 0.019 0.000 1.014 308 V HN -0.049 nan 8.190 nan 0.000 0.425 309 D N 2.287 122.693 120.400 0.010 0.000 2.324 309 D HA 0.256 4.896 4.640 0.000 0.000 0.212 309 D C 0.363 176.635 176.300 -0.048 0.000 0.984 309 D CA 1.303 55.304 54.000 0.002 0.000 0.885 309 D CB 1.146 41.952 40.800 0.010 0.000 0.996 309 D HN 0.573 nan 8.370 nan 0.000 0.505 310 I N 2.199 122.692 120.570 -0.129 0.000 2.623 310 I HA 0.209 4.379 4.170 0.000 0.000 0.275 310 I C -2.718 173.266 176.117 -0.223 0.000 1.108 310 I CA -1.920 59.249 61.300 -0.218 0.000 1.120 310 I CB 2.080 39.822 38.000 -0.430 0.000 1.249 310 I HN -0.393 nan 8.210 nan 0.000 0.500 311 P HA 0.142 nan 4.420 nan 0.000 0.270 311 P C -0.562 176.568 177.300 -0.283 0.000 1.242 311 P CA 0.095 63.100 63.100 -0.159 0.000 0.768 311 P CB 0.431 32.061 31.700 -0.116 0.000 0.820 312 L N 3.019 124.074 121.223 -0.279 0.000 2.302 312 L HA 0.440 4.781 4.340 0.000 0.000 0.285 312 L C 0.707 177.406 176.870 -0.285 0.000 1.090 312 L CA -0.560 54.054 54.840 -0.376 0.000 0.866 312 L CB 0.295 42.195 42.059 -0.266 0.000 1.244 312 L HN 0.318 nan 8.230 nan 0.000 0.435 313 A N 2.057 124.628 122.820 -0.415 0.000 2.774 313 A HA 0.204 4.524 4.320 0.000 0.000 0.326 313 A C -0.149 177.421 177.584 -0.023 0.000 1.478 313 A CA -0.551 51.239 52.037 -0.411 0.000 1.099 313 A CB -0.099 18.408 19.000 -0.822 0.000 1.148 313 A HN 0.612 nan 8.150 nan 0.000 0.519 314 D N 4.014 124.493 120.400 0.130 0.000 2.434 314 D HA 0.122 4.762 4.640 0.000 0.000 0.252 314 D C -1.170 175.372 176.300 0.404 0.000 1.185 314 D CA -1.697 52.403 54.000 0.167 0.000 0.886 314 D CB 1.131 41.872 40.800 -0.099 0.000 1.148 314 D HN 0.222 nan 8.370 nan 0.000 0.483 315 P HA -0.169 nan 4.420 nan 0.000 0.218 315 P C 0.708 178.196 177.300 0.313 0.000 1.148 315 P CA 1.296 64.593 63.100 0.328 0.000 0.822 315 P CB 0.069 31.907 31.700 0.229 0.000 0.784 316 H N -2.004 117.268 119.070 0.337 0.000 2.421 316 H HA -0.054 4.502 4.556 0.000 0.000 0.298 316 H C 1.332 177.006 175.328 0.577 0.000 1.087 316 H CA 1.246 57.545 56.048 0.419 0.000 1.330 316 H CB -0.670 29.367 29.762 0.458 0.000 1.388 316 H HN 0.134 nan 8.280 nan 0.000 0.526 317 F N -3.075 117.081 119.950 0.344 0.000 2.717 317 F HA 0.139 4.666 4.527 0.000 0.000 0.295 317 F C 0.579 176.428 175.800 0.081 0.000 1.117 317 F CA -0.195 57.926 58.000 0.203 0.000 1.361 317 F CB 0.012 39.152 39.000 0.233 0.000 1.112 317 F HN 0.141 nan 8.300 nan 0.000 0.594 318 W N 0.480 121.954 121.300 0.289 0.000 2.534 318 W HA 0.255 4.915 4.660 -0.000 0.000 0.339 318 W C 0.460 177.089 176.519 0.184 0.000 0.961 318 W CA 0.536 57.993 57.345 0.187 0.000 1.545 318 W CB -0.180 29.357 29.460 0.127 0.000 1.104 318 W HN -0.019 nan 8.180 nan 0.000 0.538 319 T N -1.992 112.768 114.554 0.343 0.000 0.541 319 T HA -0.318 4.033 4.350 0.000 0.000 0.774 319 T C 0.347 175.185 174.700 0.230 0.000 0.992 319 T CA 0.425 62.663 62.100 0.231 0.000 4.077 319 T CB -0.616 68.369 68.868 0.196 0.000 2.303 319 T HN -0.057 nan 8.240 nan 0.000 0.398 320 L N 1.486 122.795 121.223 0.143 0.000 2.201 320 L HA 0.084 4.424 4.340 0.000 0.000 0.212 320 L C 3.110 180.044 176.870 0.107 0.000 1.105 320 L CA 2.511 57.420 54.840 0.115 0.000 0.775 320 L CB -0.996 41.102 42.059 0.065 0.000 0.913 320 L HN 1.005 nan 8.230 nan 0.000 0.440 321 T N -1.391 113.239 114.554 0.127 0.000 2.851 321 T HA -0.015 4.335 4.350 0.000 0.000 0.262 321 T C 1.807 176.615 174.700 0.180 0.000 1.043 321 T CA 1.098 63.269 62.100 0.119 0.000 1.140 321 T CB -0.240 68.693 68.868 0.110 0.000 0.872 321 T HN 0.457 nan 8.240 nan 0.000 0.446 322 G N 0.853 109.829 108.800 0.293 0.000 2.434 322 G HA2 -0.034 3.926 3.960 0.000 0.000 0.214 322 G HA3 -0.034 3.926 3.960 0.000 0.000 0.214 322 G C 1.883 176.962 174.900 0.298 0.000 1.202 322 G CA 0.919 46.301 45.100 0.471 0.000 0.788 322 G HN 0.575 nan 8.290 nan 0.000 0.539 323 A N 0.654 123.606 122.820 0.221 0.000 2.042 323 A HA -0.077 4.243 4.320 0.000 0.000 0.222 323 A C 2.655 180.128 177.584 -0.184 0.000 1.167 323 A CA 2.491 54.526 52.037 -0.004 0.000 0.649 323 A CB -0.527 18.586 19.000 0.188 0.000 0.809 323 A HN 0.347 nan 8.150 nan 0.000 0.457 324 S N -0.872 114.760 115.700 -0.113 0.000 2.395 324 S HA -0.067 4.403 4.470 0.000 0.000 0.225 324 S C 2.029 176.517 174.600 -0.186 0.000 1.027 324 S CA 0.936 59.000 58.200 -0.227 0.000 0.965 324 S CB -0.225 62.906 63.200 -0.114 0.000 0.812 324 S HN 0.632 nan 8.310 nan 0.000 0.482 325 R N 0.753 121.248 120.500 -0.009 0.000 2.075 325 R HA -0.013 4.327 4.340 0.000 0.000 0.232 325 R C 2.239 178.595 176.300 0.094 0.000 1.126 325 R CA 1.119 57.269 56.100 0.083 0.000 0.963 325 R CB -0.765 29.694 30.300 0.266 0.000 0.858 325 R HN 0.260 nan 8.270 nan 0.000 0.435 326 V N 1.384 121.304 119.914 0.011 0.000 2.231 326 V HA -0.307 3.814 4.120 0.000 0.000 0.248 326 V C 2.544 178.495 176.094 -0.239 0.000 1.054 326 V CA 2.147 64.308 62.300 -0.233 0.000 1.015 326 V CB -0.940 30.482 31.823 -0.669 0.000 0.638 326 V HN 0.410 nan 8.190 nan 0.000 0.444 327 A N -0.979 121.550 122.820 -0.486 0.000 1.940 327 A HA -0.303 4.017 4.320 0.000 0.000 0.219 327 A C 2.199 179.588 177.584 -0.325 0.000 1.176 327 A CA 2.126 53.768 52.037 -0.659 0.000 0.631 327 A CB -0.498 17.654 19.000 -1.412 0.000 0.814 327 A HN 0.683 nan 8.150 nan 0.000 0.446 328 Q N -1.303 118.338 119.800 -0.264 0.000 2.046 328 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 328 Q C 2.158 178.049 176.000 -0.182 0.000 0.975 328 Q CA 1.379 57.072 55.803 -0.183 0.000 0.836 328 Q CB -0.316 28.331 28.738 -0.151 0.000 0.896 328 Q HN 0.592 nan 8.270 nan 0.000 0.428 329 L N 0.535 121.621 121.223 -0.228 0.000 1.994 329 L HA -0.204 4.137 4.340 0.000 0.000 0.208 329 L C 2.402 179.109 176.870 -0.273 0.000 1.071 329 L CA 1.613 56.208 54.840 -0.410 0.000 0.745 329 L CB -0.656 41.129 42.059 -0.457 0.000 0.892 329 L HN 0.292 nan 8.230 nan 0.000 0.431 330 C N -0.355 118.874 119.300 -0.118 0.000 2.349 330 C HA -0.272 4.188 4.460 0.000 0.000 0.274 330 C C 2.681 177.704 174.990 0.055 0.000 1.178 330 C CA 1.625 60.653 59.018 0.016 0.000 1.769 330 C CB -1.508 26.271 27.740 0.065 0.000 2.047 330 C HN 0.755 nan 8.230 nan 0.000 0.448 331 N N 0.510 119.217 118.700 0.013 0.000 2.120 331 N HA -0.139 4.601 4.740 0.000 0.000 0.188 331 N C 1.533 177.085 175.510 0.070 0.000 1.024 331 N CA 1.672 54.744 53.050 0.036 0.000 0.852 331 N CB -0.303 38.183 38.487 -0.001 0.000 1.003 331 N HN 0.577 nan 8.380 nan 0.000 0.424 332 E N -1.849 118.377 120.200 0.044 0.000 2.265 332 E HA -0.131 4.219 4.350 0.000 0.000 0.196 332 E C 0.490 177.330 176.600 0.399 0.000 0.996 332 E CA 0.821 57.301 56.400 0.134 0.000 0.832 332 E CB -0.033 29.676 29.700 0.015 0.000 0.756 332 E HN 0.546 nan 8.360 nan 0.000 0.491 333 W N -0.949 120.366 121.300 0.025 0.000 3.008 333 W HA 0.380 5.041 4.660 0.002 0.000 0.355 333 W C 1.034 177.569 176.519 0.027 0.000 1.095 333 W CA 0.380 57.742 57.345 0.029 0.000 1.738 333 W CB 0.805 30.289 29.460 0.039 0.000 1.091 333 W HN 0.100 nan 8.180 nan 0.000 0.574 334 G N 0.463 109.397 108.800 0.224 0.000 2.159 334 G HA2 -0.245 3.715 3.960 0.000 0.000 0.227 334 G HA3 -0.245 3.715 3.960 0.000 0.000 0.227 334 G C 0.028 174.999 174.900 0.118 0.000 0.986 334 G CA -0.185 44.996 45.100 0.135 0.000 0.651 334 G HN 0.096 nan 8.290 nan 0.000 0.523 335 L N 0.435 121.740 121.223 0.138 0.000 2.400 335 L HA 0.738 5.078 4.340 0.000 0.000 0.264 335 L C 0.510 177.425 176.870 0.076 0.000 1.061 335 L CA -0.743 54.157 54.840 0.099 0.000 0.799 335 L CB 1.620 43.746 42.059 0.111 0.000 1.240 335 L HN 0.095 nan 8.230 nan 0.000 0.461 336 T N -0.647 113.932 114.554 0.042 0.000 2.829 336 T HA 0.273 4.623 4.350 0.000 0.000 0.280 336 T C -1.207 173.515 174.700 0.038 0.000 0.999 336 T CA -0.320 61.803 62.100 0.039 0.000 0.983 336 T CB 1.187 70.048 68.868 -0.012 0.000 0.968 336 T HN 0.465 nan 8.240 nan 0.000 0.446 337 W N 2.721 123.959 121.300 -0.104 0.000 2.469 337 W HA 0.665 5.325 4.660 -0.000 0.000 0.320 337 W C 0.085 176.523 176.519 -0.136 0.000 1.086 337 W CA -0.224 57.038 57.345 -0.139 0.000 1.211 337 W CB 0.861 30.239 29.460 -0.136 0.000 1.298 337 W HN 0.849 nan 8.180 nan 0.000 0.525 338 G N 2.136 110.206 108.800 -1.216 0.000 3.176 338 G HA2 0.637 4.597 3.960 0.000 0.000 0.272 338 G HA3 0.637 4.597 3.960 0.000 0.000 0.272 338 G C -1.978 172.035 174.900 -1.478 0.000 1.349 338 G CA -0.731 43.662 45.100 -1.178 0.000 0.953 338 G HN 0.584 nan 8.290 nan 0.000 0.559 339 C N -0.177 118.618 119.300 -0.841 0.000 2.642 339 C HA 0.565 5.025 4.460 0.000 0.000 0.344 339 C C -0.276 174.512 174.990 -0.336 0.000 1.110 339 C CA -0.777 57.888 59.018 -0.589 0.000 1.298 339 C CB 0.651 28.059 27.740 -0.554 0.000 1.827 339 C HN 0.854 nan 8.230 nan 0.000 0.467 340 H N 2.186 121.061 119.070 -0.325 0.000 2.562 340 H HA 0.544 5.100 4.556 0.000 0.000 0.352 340 H C -0.410 174.762 175.328 -0.260 0.000 1.125 340 H CA 0.656 56.552 56.048 -0.253 0.000 1.379 340 H CB 1.656 31.237 29.762 -0.303 0.000 1.464 340 H HN 0.660 nan 8.280 nan 0.000 0.563 341 S N 3.871 119.132 115.700 -0.731 0.000 2.570 341 S HA 0.399 4.869 4.470 0.000 0.000 0.286 341 S C -1.096 173.213 174.600 -0.485 0.000 1.099 341 S CA -0.896 57.030 58.200 -0.456 0.000 0.913 341 S CB 1.458 64.650 63.200 -0.013 0.000 1.085 341 S HN 0.818 nan 8.310 nan 0.000 0.480 342 N N 1.815 120.260 118.700 -0.425 0.000 2.312 342 N HA 0.368 5.108 4.740 0.000 0.000 0.296 342 N C -1.478 173.665 175.510 -0.612 0.000 1.193 342 N CA -0.674 52.006 53.050 -0.618 0.000 0.773 342 N CB 1.248 39.563 38.487 -0.287 0.000 1.435 342 N HN 0.714 nan 8.380 nan 0.000 0.484 343 N N 0.707 118.864 118.700 -0.904 0.000 2.301 343 N HA -0.058 4.682 4.740 0.000 0.000 0.267 343 N C -0.515 174.693 175.510 -0.503 0.000 1.304 343 N CA 0.868 53.454 53.050 -0.773 0.000 0.851 343 N CB -0.085 37.770 38.487 -1.052 0.000 1.070 343 N HN 0.519 nan 8.380 nan 0.000 0.483 344 H N -0.305 118.564 119.070 -0.336 0.000 2.941 344 H HA 0.637 5.194 4.556 0.000 0.000 0.344 344 H C -1.097 174.320 175.328 0.148 0.000 1.235 344 H CA -1.065 55.005 56.048 0.037 0.000 1.149 344 H CB 0.724 30.567 29.762 0.136 0.000 1.885 344 H HN 0.254 nan 8.280 nan 0.000 0.558 345 F N -0.236 120.036 119.950 0.536 0.000 2.535 345 F HA 0.161 4.688 4.527 0.000 0.000 0.367 345 F C 1.069 176.905 175.800 0.061 0.000 1.096 345 F CA -0.732 57.525 58.000 0.427 0.000 1.088 345 F CB 0.948 40.187 39.000 0.400 0.000 1.387 345 F HN 0.777 nan 8.300 nan 0.000 0.494 346 D N -0.312 120.152 120.400 0.107 0.000 2.363 346 D HA -0.037 4.603 4.640 0.000 0.000 0.226 346 D C 1.469 177.748 176.300 -0.035 0.000 1.020 346 D CA 0.856 54.700 54.000 -0.260 0.000 0.892 346 D CB -0.436 40.315 40.800 -0.081 0.000 0.900 346 D HN 0.420 nan 8.370 nan 0.000 0.531 347 I N 0.377 121.016 120.570 0.114 0.000 2.260 347 I HA -0.193 3.978 4.170 0.000 0.000 0.237 347 I C 2.301 178.450 176.117 0.053 0.000 1.075 347 I CA 0.580 61.929 61.300 0.082 0.000 1.376 347 I CB -0.349 37.727 38.000 0.126 0.000 1.107 347 I HN -0.114 nan 8.210 nan 0.000 0.420 348 S N 1.175 116.983 115.700 0.181 0.000 2.380 348 S HA -0.253 4.217 4.470 0.000 0.000 0.229 348 S C 1.992 176.560 174.600 -0.054 0.000 1.043 348 S CA 1.721 60.047 58.200 0.209 0.000 1.038 348 S CB -0.623 62.818 63.200 0.402 0.000 0.872 348 S HN 0.301 nan 8.310 nan 0.000 0.456 349 L N 1.277 122.420 121.223 -0.134 0.000 2.089 349 L HA -0.078 4.262 4.340 0.000 0.000 0.213 349 L C 1.176 177.604 176.870 -0.737 0.000 1.079 349 L CA 1.591 56.122 54.840 -0.516 0.000 0.758 349 L CB -0.972 40.792 42.059 -0.492 0.000 0.891 349 L HN 0.308 nan 8.230 nan 0.000 0.433 353 S N 0.531 116.067 115.700 -0.272 0.000 2.419 353 S HA -0.092 4.378 4.470 0.000 0.000 0.233 353 S C 1.580 176.203 174.600 0.038 0.000 1.016 353 S CA 1.547 59.701 58.200 -0.076 0.000 0.974 353 S CB -0.739 62.320 63.200 -0.234 0.000 0.786 353 S HN 0.564 nan 8.310 nan 0.000 0.492 354 H N -0.118 118.939 119.070 -0.022 0.000 2.448 354 H HA 0.112 4.668 4.556 0.000 0.000 0.292 354 H C 2.149 177.492 175.328 0.025 0.000 1.035 354 H CA 1.126 57.174 56.048 -0.000 0.000 1.349 354 H CB 0.076 29.826 29.762 -0.021 0.000 1.425 354 H HN 0.228 nan 8.280 nan 0.000 0.539 355 V N 0.387 120.413 119.914 0.186 0.000 2.407 355 V HA -0.176 3.944 4.120 0.000 0.000 0.248 355 V C 2.728 178.852 176.094 0.050 0.000 1.055 355 V CA 1.749 64.114 62.300 0.109 0.000 1.049 355 V CB -0.991 30.955 31.823 0.204 0.000 0.662 355 V HN 0.487 nan 8.190 nan 0.000 0.455 356 G N -0.169 108.775 108.800 0.242 0.000 2.421 356 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 356 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 356 G C 1.768 176.722 174.900 0.089 0.000 1.171 356 G CA 0.996 46.262 45.100 0.277 0.000 0.775 356 G HN 0.609 nan 8.290 nan 0.000 0.543 357 A N 0.897 123.732 122.820 0.025 0.000 1.972 357 A HA 0.302 4.622 4.320 0.000 0.000 0.219 357 A C 2.612 180.165 177.584 -0.052 0.000 1.169 357 A CA 2.163 54.176 52.037 -0.040 0.000 0.635 357 A CB -0.475 18.443 19.000 -0.137 0.000 0.810 357 A HN 0.816 nan 8.150 nan 0.000 0.446 358 A N -0.889 121.892 122.820 -0.064 0.000 2.218 358 A HA 0.593 4.913 4.320 0.000 0.000 0.209 358 A C 1.276 178.777 177.584 -0.138 0.000 1.168 358 A CA 0.633 52.620 52.037 -0.083 0.000 0.804 358 A CB -0.617 18.343 19.000 -0.068 0.000 0.834 358 A HN 0.952 nan 8.150 nan 0.000 0.482 359 A N 2.163 124.871 122.820 -0.187 0.000 2.444 359 A HA 0.525 4.845 4.320 0.000 0.000 0.273 359 A C -2.329 175.177 177.584 -0.130 0.000 1.136 359 A CA -1.188 50.684 52.037 -0.275 0.000 0.799 359 A CB -0.221 18.525 19.000 -0.423 0.000 1.081 359 A HN 0.295 nan 8.150 nan 0.000 0.509 360 P HA 0.478 nan 4.420 nan 0.000 0.277 360 P C 0.801 178.086 177.300 -0.024 0.000 1.240 360 P CA 1.217 64.280 63.100 -0.061 0.000 0.798 360 P CB 1.210 32.871 31.700 -0.066 0.000 0.979 361 G N 3.075 111.874 108.800 -0.000 0.000 2.488 361 G HA2 -0.203 3.757 3.960 0.000 0.000 0.237 361 G HA3 -0.203 3.757 3.960 0.000 0.000 0.237 361 G C -0.905 174.017 174.900 0.038 0.000 1.209 361 G CA -0.294 44.819 45.100 0.022 0.000 0.929 361 G HN 0.625 nan 8.290 nan 0.000 0.578 362 N N 2.538 121.270 118.700 0.053 0.000 2.804 362 N HA 0.536 5.276 4.740 0.000 0.000 0.251 362 N C -2.583 172.977 175.510 0.084 0.000 1.250 362 N CA -0.836 52.251 53.050 0.062 0.000 0.820 362 N CB 1.764 40.280 38.487 0.049 0.000 1.156 362 N HN 0.608 nan 8.380 nan 0.000 0.512 363 P HA 0.086 nan 4.420 nan 0.000 0.274 363 P C 0.290 177.643 177.300 0.087 0.000 1.231 363 P CA -0.206 62.998 63.100 0.173 0.000 0.790 363 P CB 0.915 32.839 31.700 0.373 0.000 0.951 364 T N 0.586 115.150 114.554 0.017 0.000 2.856 364 T HA 0.360 4.710 4.350 0.000 0.000 0.306 364 T C 0.387 175.062 174.700 -0.041 0.000 1.062 364 T CA -0.288 61.803 62.100 -0.015 0.000 1.083 364 T CB -0.143 68.694 68.868 -0.052 0.000 0.984 364 T HN 0.542 nan 8.240 nan 0.000 0.542 365 A N 4.070 126.872 122.820 -0.031 0.000 2.567 365 A HA 0.335 4.656 4.320 0.000 0.000 0.240 365 A C 0.423 177.924 177.584 -0.139 0.000 1.053 365 A CA 0.024 52.022 52.037 -0.065 0.000 0.755 365 A CB -0.461 18.484 19.000 -0.092 0.000 0.978 365 A HN 0.831 nan 8.150 nan 0.000 0.507 366 L N 2.313 123.449 121.223 -0.145 0.000 2.350 366 L HA 0.237 4.577 4.340 0.000 0.000 0.275 366 L C -0.329 176.368 176.870 -0.288 0.000 1.099 366 L CA -0.890 53.796 54.840 -0.257 0.000 0.808 366 L CB 0.734 42.660 42.059 -0.222 0.000 1.149 366 L HN 0.625 nan 8.230 nan 0.000 0.442 367 D N 1.368 121.565 120.400 -0.338 0.000 2.424 367 D HA 0.294 4.934 4.640 0.000 0.000 0.244 367 D C -0.307 175.851 176.300 -0.237 0.000 1.134 367 D CA 0.391 54.237 54.000 -0.256 0.000 0.881 367 D CB 0.966 41.688 40.800 -0.129 0.000 1.191 367 D HN 0.449 nan 8.370 nan 0.000 0.445 368 T N 0.778 115.324 114.554 -0.013 0.000 2.952 368 T HA 0.226 4.577 4.350 0.000 0.000 0.305 368 T C 0.069 174.966 174.700 0.329 0.000 1.064 368 T CA -0.610 61.608 62.100 0.196 0.000 1.008 368 T CB 1.174 70.240 68.868 0.330 0.000 1.078 368 T HN 0.311 nan 8.240 nan 0.000 0.459 369 H N 0.231 119.547 119.070 0.409 0.000 2.539 369 H HA 0.207 4.763 4.556 0.000 0.000 0.269 369 H C 1.362 176.860 175.328 0.283 0.000 0.980 369 H CA -0.064 56.177 56.048 0.322 0.000 1.152 369 H CB 0.278 30.063 29.762 0.038 0.000 1.407 369 H HN 0.706 nan 8.280 nan 0.000 0.564 370 W N 1.777 123.142 121.300 0.110 0.000 2.342 370 W HA -0.210 4.450 4.660 0.000 0.000 0.297 370 W C 1.400 177.898 176.519 -0.034 0.000 1.213 370 W CA 1.501 58.806 57.345 -0.067 0.000 1.251 370 W CB -0.003 29.524 29.460 0.112 0.000 1.136 370 W HN 0.350 nan 8.180 nan 0.000 0.526 371 I N -2.344 118.124 120.570 -0.171 0.000 2.761 371 I HA -0.237 3.933 4.170 0.000 0.000 0.266 371 I C 1.467 177.431 176.117 -0.255 0.000 1.239 371 I CA 1.557 62.594 61.300 -0.437 0.000 1.451 371 I CB -1.041 36.545 38.000 -0.690 0.000 1.096 371 I HN -0.067 nan 8.210 nan 0.000 0.465 372 W N 0.398 121.661 121.300 -0.062 0.000 2.996 372 W HA 0.207 4.867 4.660 0.000 0.000 0.270 372 W C 1.881 178.254 176.519 -0.244 0.000 1.280 372 W CA -0.246 57.025 57.345 -0.124 0.000 1.549 372 W CB 0.189 29.543 29.460 -0.176 0.000 1.079 372 W HN 0.083 nan 8.180 nan 0.000 0.629 373 Q N -0.224 119.426 119.800 -0.250 0.000 2.140 373 Q HA 0.071 4.411 4.340 0.000 0.000 0.227 373 Q C 0.432 175.867 176.000 -0.942 0.000 0.798 373 Q CA 0.039 55.594 55.803 -0.412 0.000 0.987 373 Q CB 0.634 29.192 28.738 -0.300 0.000 1.161 373 Q HN -0.087 nan 8.270 nan 0.000 0.480 374 E N 0.356 119.861 120.200 -1.158 0.000 2.313 374 E HA 0.318 4.668 4.350 0.000 0.000 0.276 374 E C 0.206 176.745 176.600 -0.102 0.000 1.031 374 E CA 0.541 56.313 56.400 -1.046 0.000 0.857 374 E CB 0.640 29.788 29.700 -0.920 0.000 1.040 374 E HN 0.403 nan 8.360 nan 0.000 0.408 375 G N 4.106 112.992 108.800 0.143 0.000 2.182 375 G HA2 -0.248 3.713 3.960 0.000 0.000 0.248 375 G HA3 -0.248 3.713 3.960 0.000 0.000 0.248 375 G C 0.092 175.128 174.900 0.227 0.000 1.042 375 G CA 0.571 45.870 45.100 0.330 0.000 0.775 375 G HN 0.666 nan 8.290 nan 0.000 0.501 376 D N -1.573 118.936 120.400 0.181 0.000 3.576 376 D HA 0.539 5.179 4.640 0.000 0.000 0.159 376 D C 0.297 176.801 176.300 0.339 0.000 1.244 376 D CA -0.527 53.602 54.000 0.215 0.000 1.449 376 D CB -0.079 40.825 40.800 0.174 0.000 1.315 376 D HN 0.071 nan 8.370 nan 0.000 0.294 377 F N 0.498 120.579 119.950 0.218 0.000 2.410 377 F HA 0.443 4.970 4.527 0.000 0.000 0.334 377 F C -0.528 175.425 175.800 0.256 0.000 1.134 377 F CA 0.354 58.543 58.000 0.315 0.000 1.227 377 F CB 0.454 39.683 39.000 0.381 0.000 1.194 377 F HN 0.136 nan 8.300 nan 0.000 0.571 378 Y N 3.524 123.814 120.300 -0.017 0.000 2.581 378 Y HA 0.421 4.971 4.550 0.000 0.000 0.345 378 Y C 0.201 176.109 175.900 0.014 0.000 1.036 378 Y CA -0.871 57.343 58.100 0.191 0.000 1.042 378 Y CB 1.776 40.312 38.460 0.126 0.000 1.289 378 Y HN 0.341 nan 8.280 nan 0.000 0.471 379 L N 0.432 121.820 121.223 0.275 0.000 2.781 379 L HA 0.188 4.528 4.340 0.000 0.000 0.245 379 L C 0.315 177.251 176.870 0.110 0.000 1.118 379 L CA 0.245 55.146 54.840 0.102 0.000 0.918 379 L CB 0.628 42.688 42.059 0.002 0.000 1.246 379 L HN 0.721 nan 8.230 nan 0.000 0.526 380 T N -3.866 110.799 114.554 0.186 0.000 2.940 380 T HA 0.337 4.687 4.350 0.000 0.000 0.288 380 T C 0.559 175.315 174.700 0.093 0.000 1.033 380 T CA -0.703 61.473 62.100 0.126 0.000 1.033 380 T CB 2.491 71.438 68.868 0.131 0.000 1.079 380 T HN -0.056 nan 8.240 nan 0.000 0.496 381 K N 0.754 121.176 120.400 0.037 0.000 2.314 381 K HA 0.085 4.405 4.320 0.000 0.000 0.198 381 K C 0.495 177.089 176.600 -0.010 0.000 1.045 381 K CA 0.305 56.588 56.287 -0.007 0.000 0.988 381 K CB 0.068 32.561 32.500 -0.012 0.000 0.783 381 K HN 0.713 nan 8.250 nan 0.000 0.484 382 N N 1.619 120.335 118.700 0.025 0.000 3.012 382 N HA 0.184 4.924 4.740 0.000 0.000 0.270 382 N C -2.907 172.646 175.510 0.071 0.000 1.469 382 N CA -1.495 51.575 53.050 0.033 0.000 0.928 382 N CB 0.564 39.068 38.487 0.029 0.000 1.219 382 N HN -0.095 nan 8.380 nan 0.000 0.492 383 P HA 0.284 nan 4.420 nan 0.000 0.276 383 P C 0.071 177.465 177.300 0.156 0.000 1.252 383 P CA -0.497 62.719 63.100 0.194 0.000 0.802 383 P CB 1.591 33.549 31.700 0.431 0.000 1.035 384 L N 0.460 121.759 121.223 0.127 0.000 2.416 384 L HA 0.392 4.732 4.340 0.000 0.000 0.262 384 L C 0.936 177.927 176.870 0.201 0.000 1.093 384 L CA -0.407 54.498 54.840 0.110 0.000 0.801 384 L CB 0.502 42.580 42.059 0.031 0.000 1.191 384 L HN 0.349 nan 8.230 nan 0.000 0.459 385 E N 1.275 121.584 120.200 0.181 0.000 2.248 385 E HA 0.427 4.777 4.350 0.000 0.000 0.267 385 E C -1.255 175.467 176.600 0.204 0.000 0.877 385 E CA -0.644 55.897 56.400 0.236 0.000 0.759 385 E CB 2.531 32.341 29.700 0.183 0.000 1.182 385 E HN 0.362 nan 8.360 nan 0.000 0.418 386 I N 3.205 123.934 120.570 0.265 0.000 2.308 386 I HA 0.176 4.346 4.170 0.000 0.000 0.293 386 I C 0.129 176.306 176.117 0.101 0.000 1.078 386 I CA 0.012 61.426 61.300 0.190 0.000 1.292 386 I CB 0.148 38.272 38.000 0.205 0.000 1.423 386 I HN 0.045 nan 8.210 nan 0.000 0.493 387 K N 6.182 126.607 120.400 0.041 0.000 2.426 387 K HA 0.188 4.508 4.320 0.000 0.000 0.254 387 K C -0.585 175.994 176.600 -0.035 0.000 0.936 387 K CA -0.349 55.932 56.287 -0.009 0.000 0.801 387 K CB 1.388 33.896 32.500 0.014 0.000 1.139 387 K HN 0.549 nan 8.250 nan 0.000 0.424 388 D N 2.450 122.802 120.400 -0.080 0.000 3.076 388 D HA -0.177 4.463 4.640 0.000 0.000 0.218 388 D C 0.472 176.724 176.300 -0.079 0.000 1.156 388 D CA 1.680 55.637 54.000 -0.073 0.000 0.921 388 D CB -1.030 39.753 40.800 -0.028 0.000 1.113 388 D HN 1.069 nan 8.370 nan 0.000 0.418 389 G N -0.433 108.282 108.800 -0.141 0.000 2.182 389 G HA2 -0.320 3.640 3.960 0.000 0.000 0.248 389 G HA3 -0.320 3.640 3.960 0.000 0.000 0.248 389 G C 0.107 175.038 174.900 0.053 0.000 1.042 389 G CA 0.952 46.024 45.100 -0.046 0.000 0.775 389 G HN 0.437 nan 8.290 nan 0.000 0.501 390 K N -0.999 119.425 120.400 0.040 0.000 2.443 390 K HA 0.806 5.126 4.320 0.000 0.000 0.251 390 K C -0.162 176.490 176.600 0.086 0.000 0.972 390 K CA -0.732 55.594 56.287 0.066 0.000 0.833 390 K CB 1.825 34.350 32.500 0.042 0.000 1.317 390 K HN 0.114 nan 8.250 nan 0.000 0.441 391 I N 1.960 122.588 120.570 0.097 0.000 2.382 391 I HA 0.262 4.432 4.170 0.000 0.000 0.285 391 I C -0.350 175.796 176.117 0.048 0.000 1.007 391 I CA -0.790 60.563 61.300 0.089 0.000 1.142 391 I CB 1.485 39.548 38.000 0.106 0.000 1.289 391 I HN 0.359 nan 8.210 nan 0.000 0.453 392 K N 7.183 127.607 120.400 0.040 0.000 2.298 392 K HA 0.453 4.773 4.320 0.000 0.000 0.280 392 K C -0.825 175.779 176.600 0.007 0.000 1.032 392 K CA -0.440 55.859 56.287 0.020 0.000 0.958 392 K CB 0.880 33.394 32.500 0.024 0.000 0.978 392 K HN 0.541 nan 8.250 nan 0.000 0.472 393 L N 3.945 125.156 121.223 -0.020 0.000 2.350 393 L HA 0.169 4.509 4.340 0.000 0.000 0.275 393 L C 0.514 177.383 176.870 -0.002 0.000 1.099 393 L CA -0.944 53.875 54.840 -0.036 0.000 0.808 393 L CB 0.900 42.890 42.059 -0.115 0.000 1.149 393 L HN 0.814 nan 8.230 nan 0.000 0.442 394 N N 0.543 119.257 118.700 0.024 0.000 2.379 394 N HA 0.013 4.753 4.740 0.000 0.000 0.260 394 N C 0.133 175.662 175.510 0.032 0.000 1.254 394 N CA -0.583 52.487 53.050 0.033 0.000 0.958 394 N CB 0.352 38.867 38.487 0.047 0.000 1.208 394 N HN 0.601 nan 8.380 nan 0.000 0.532 395 D N -2.059 118.358 120.400 0.029 0.000 2.340 395 D HA 0.005 4.645 4.640 0.000 0.000 0.220 395 D C -0.441 175.880 176.300 0.035 0.000 1.039 395 D CA 0.049 54.065 54.000 0.026 0.000 0.866 395 D CB -0.119 40.691 40.800 0.017 0.000 0.913 395 D HN 0.336 nan 8.370 nan 0.000 0.523 396 K N 2.577 123.004 120.400 0.045 0.000 2.350 396 K HA 0.201 4.521 4.320 0.000 0.000 0.279 396 K C -2.157 174.478 176.600 0.059 0.000 1.027 396 K CA -1.320 54.996 56.287 0.048 0.000 0.969 396 K CB 0.677 33.205 32.500 0.047 0.000 0.954 396 K HN 0.068 nan 8.250 nan 0.000 0.474 397 P HA 0.089 nan 4.420 nan 0.000 0.272 397 P C 0.491 177.811 177.300 0.033 0.000 1.240 397 P CA 0.027 63.152 63.100 0.042 0.000 0.791 397 P CB 0.678 32.393 31.700 0.025 0.000 0.978 398 G N 0.406 109.217 108.800 0.019 0.000 2.574 398 G HA2 -0.321 3.639 3.960 0.000 0.000 0.286 398 G HA3 -0.321 3.639 3.960 0.000 0.000 0.286 398 G C 0.906 175.730 174.900 -0.126 0.000 1.212 398 G CA 0.347 45.429 45.100 -0.031 0.000 0.979 398 G HN 0.475 nan 8.290 nan 0.000 0.557 399 L N 1.871 122.966 121.223 -0.214 0.000 2.291 399 L HA 0.316 4.656 4.340 0.000 0.000 0.214 399 L C 2.311 179.083 176.870 -0.163 0.000 1.120 399 L CA 1.199 55.790 54.840 -0.414 0.000 0.799 399 L CB -0.611 41.281 42.059 -0.279 0.000 0.925 399 L HN 2.126 nan 8.230 nan 0.000 0.446 400 G N 1.238 110.016 108.800 -0.037 0.000 2.248 400 G HA2 -0.260 3.700 3.960 0.000 0.000 0.263 400 G HA3 -0.260 3.700 3.960 0.000 0.000 0.263 400 G C -0.164 174.748 174.900 0.020 0.000 1.082 400 G CA -0.236 44.882 45.100 0.029 0.000 0.863 400 G HN 0.275 nan 8.290 nan 0.000 0.495 401 I N 0.217 120.789 120.570 0.004 0.000 2.389 401 I HA 0.362 4.532 4.170 0.000 0.000 0.288 401 I C 0.111 176.240 176.117 0.020 0.000 0.999 401 I CA -0.630 60.677 61.300 0.012 0.000 1.129 401 I CB 1.678 39.677 38.000 -0.001 0.000 1.288 401 I HN 0.099 nan 8.210 nan 0.000 0.444 402 E N 5.743 125.957 120.200 0.024 0.000 2.109 402 E HA 0.335 4.686 4.350 0.000 0.000 0.278 402 E C -0.891 175.722 176.600 0.021 0.000 0.954 402 E CA -0.866 55.545 56.400 0.019 0.000 0.779 402 E CB 2.069 31.777 29.700 0.014 0.000 1.093 402 E HN 0.324 nan 8.360 nan 0.000 0.401 403 L N 3.910 125.143 121.223 0.017 0.000 2.397 403 L HA 0.178 4.518 4.340 0.000 0.000 0.271 403 L C 0.075 176.952 176.870 0.011 0.000 1.148 403 L CA 0.198 55.048 54.840 0.018 0.000 0.825 403 L CB 0.514 42.580 42.059 0.012 0.000 1.117 403 L HN 0.483 nan 8.230 nan 0.000 0.456 407 N N 1.108 119.832 118.700 0.040 0.000 2.069 407 N HA -0.097 4.643 4.740 0.000 0.000 0.191 407 N C 1.870 177.522 175.510 0.237 0.000 1.031 407 N CA 1.228 54.328 53.050 0.082 0.000 0.852 407 N CB -0.203 38.192 38.487 -0.154 0.000 1.018 407 N HN 0.104 nan 8.380 nan 0.000 0.423 408 V N 1.722 121.698 119.914 0.104 0.000 2.392 408 V HA -0.178 3.942 4.120 0.000 0.000 0.249 408 V C 2.414 178.552 176.094 0.074 0.000 1.059 408 V CA 1.180 63.515 62.300 0.057 0.000 1.051 408 V CB -0.511 31.313 31.823 0.001 0.000 0.658 408 V HN 0.235 nan 8.190 nan 0.000 0.455 409 L N -0.633 120.637 121.223 0.077 0.000 2.027 409 L HA -0.160 4.180 4.340 0.000 0.000 0.206 409 L C 2.571 179.521 176.870 0.133 0.000 1.074 409 L CA 1.684 56.574 54.840 0.084 0.000 0.745 409 L CB -0.472 41.620 42.059 0.054 0.000 0.898 409 L HN 0.239 nan 8.230 nan 0.000 0.433 410 K N -0.101 120.394 120.400 0.158 0.000 2.155 410 K HA -0.052 4.268 4.320 0.000 0.000 0.203 410 K C 2.142 178.797 176.600 0.091 0.000 1.052 410 K CA 1.080 57.464 56.287 0.162 0.000 0.948 410 K CB -0.178 32.468 32.500 0.243 0.000 0.728 410 K HN 0.254 nan 8.250 nan 0.000 0.448 411 A N 0.486 123.361 122.820 0.092 0.000 1.930 411 A HA -0.201 4.120 4.320 0.000 0.000 0.217 411 A C 1.932 179.472 177.584 -0.074 0.000 1.175 411 A CA 1.669 53.607 52.037 -0.165 0.000 0.627 411 A CB -0.635 18.250 19.000 -0.191 0.000 0.815 411 A HN 0.414 nan 8.150 nan 0.000 0.443 412 H N -0.068 118.960 119.070 -0.070 0.000 2.428 412 H HA -0.028 4.529 4.556 0.000 0.000 0.296 412 H C 1.865 177.175 175.328 -0.030 0.000 1.062 412 H CA 1.592 57.607 56.048 -0.055 0.000 1.350 412 H CB 0.093 29.818 29.762 -0.062 0.000 1.403 412 H HN 0.418 nan 8.280 nan 0.000 0.533 413 E N 0.307 120.473 120.200 -0.058 0.000 2.077 413 E HA -0.159 4.191 4.350 0.000 0.000 0.193 413 E C 2.289 178.788 176.600 -0.167 0.000 0.989 413 E CA 0.946 57.283 56.400 -0.104 0.000 0.800 413 E CB -0.440 29.250 29.700 -0.016 0.000 0.746 413 E HN 0.420 nan 8.360 nan 0.000 0.452 414 L N 0.807 121.926 121.223 -0.175 0.000 2.017 414 L HA -0.200 4.140 4.340 0.000 0.000 0.208 414 L C 2.421 179.102 176.870 -0.314 0.000 1.073 414 L CA 2.099 56.782 54.840 -0.262 0.000 0.745 414 L CB -0.785 41.090 42.059 -0.308 0.000 0.894 414 L HN 0.170 nan 8.230 nan 0.000 0.432 415 H N -0.514 118.347 119.070 -0.348 0.000 2.352 415 H HA -0.185 4.372 4.556 0.000 0.000 0.299 415 H C 2.242 177.376 175.328 -0.323 0.000 1.097 415 H CA 2.160 58.011 56.048 -0.329 0.000 1.311 415 H CB 0.123 29.720 29.762 -0.275 0.000 1.377 415 H HN 0.294 nan 8.280 nan 0.000 0.504 416 K N 0.148 120.427 120.400 -0.203 0.000 2.063 416 K HA -0.095 4.225 4.320 0.000 0.000 0.208 416 K C 0.661 177.153 176.600 -0.179 0.000 1.048 416 K CA 1.138 57.315 56.287 -0.184 0.000 0.928 416 K CB 0.145 32.514 32.500 -0.219 0.000 0.713 416 K HN 0.264 nan 8.250 nan 0.000 0.442 417 K N 1.351 121.621 120.400 -0.216 0.000 3.277 417 K HA 0.151 4.471 4.320 0.000 0.000 0.280 417 K C -0.308 176.134 176.600 -0.264 0.000 1.182 417 K CA 0.281 56.445 56.287 -0.204 0.000 1.219 417 K CB -0.291 32.097 32.500 -0.187 0.000 1.373 417 K HN 0.106 nan 8.250 nan 0.000 0.392 418 L N 0.610 121.675 121.223 -0.264 0.000 2.431 418 L HA 0.261 4.602 4.340 0.000 0.000 0.266 418 L C -1.545 175.213 176.870 -0.187 0.000 0.978 418 L CA -1.843 52.827 54.840 -0.283 0.000 0.822 418 L CB 2.441 44.248 42.059 -0.420 0.000 1.310 418 L HN -0.055 nan 8.230 nan 0.000 0.409 419 P HA -0.063 nan 4.420 nan 0.000 0.218 419 P C -0.283 176.967 177.300 -0.083 0.000 1.148 419 P CA 1.040 64.089 63.100 -0.086 0.000 0.822 419 P CB 0.229 31.895 31.700 -0.056 0.000 0.784 420 N N -2.043 116.594 118.700 -0.106 0.000 2.371 420 N HA 0.179 4.919 4.740 0.000 0.000 0.280 420 N C 0.620 176.055 175.510 -0.125 0.000 1.084 420 N CA -0.170 52.827 53.050 -0.088 0.000 0.892 420 N CB 1.656 40.109 38.487 -0.057 0.000 1.653 420 N HN -0.118 nan 8.380 nan 0.000 0.480 421 G N 0.898 109.647 108.800 -0.084 0.000 2.572 421 G HA2 0.161 4.121 3.960 0.000 0.000 0.216 421 G HA3 0.161 4.121 3.960 0.000 0.000 0.216 421 G C 0.497 175.378 174.900 -0.032 0.000 1.133 421 G CA 0.700 45.764 45.100 -0.060 0.000 0.791 421 G HN 0.665 nan 8.290 nan 0.000 0.538 422 A N -0.116 122.683 122.820 -0.035 0.000 2.286 422 A HA 0.684 5.005 4.320 0.000 0.000 0.286 422 A C 0.390 177.951 177.584 -0.038 0.000 1.097 422 A CA -0.714 51.306 52.037 -0.027 0.000 0.821 422 A CB 0.559 19.541 19.000 -0.030 0.000 1.076 422 A HN 0.269 nan 8.150 nan 0.000 0.490 423 R N 1.510 121.987 120.500 -0.038 0.000 2.298 423 R HA 0.188 4.528 4.340 0.000 0.000 0.310 423 R C -1.003 175.265 176.300 -0.054 0.000 1.068 423 R CA -0.111 55.955 56.100 -0.057 0.000 0.957 423 R CB 0.244 30.498 30.300 -0.075 0.000 1.003 423 R HN 0.739 nan 8.270 nan 0.000 0.454 424 N N 3.772 122.444 118.700 -0.045 0.000 2.675 424 N HA 0.056 4.796 4.740 0.000 0.000 0.254 424 N C -1.025 174.485 175.510 0.000 0.000 1.224 424 N CA -0.316 52.725 53.050 -0.015 0.000 0.777 424 N CB 1.228 39.720 38.487 0.008 0.000 1.256 424 N HN 0.580 nan 8.380 nan 0.000 0.531 425 D N 1.272 121.662 120.400 -0.017 0.000 2.350 425 D HA 0.001 4.642 4.640 0.000 0.000 0.216 425 D C 1.673 177.990 176.300 0.029 0.000 0.968 425 D CA 0.533 54.527 54.000 -0.010 0.000 0.894 425 D CB 0.306 41.087 40.800 -0.032 0.000 0.909 425 D HN 0.605 nan 8.370 nan 0.000 0.520 426 A N 0.399 123.307 122.820 0.147 0.000 2.066 426 A HA -0.069 4.251 4.320 0.000 0.000 0.218 426 A C 1.935 179.616 177.584 0.162 0.000 1.157 426 A CA 0.402 52.613 52.037 0.290 0.000 0.670 426 A CB -0.229 19.053 19.000 0.470 0.000 0.804 426 A HN 0.089 nan 8.150 nan 0.000 0.453 427 I N 0.217 120.846 120.570 0.098 0.000 2.133 427 I HA -0.047 4.123 4.170 0.000 0.000 0.238 427 I C -1.218 174.957 176.117 0.097 0.000 1.074 427 I CA 0.351 61.695 61.300 0.074 0.000 1.342 427 I CB -2.616 35.422 38.000 0.065 0.000 1.053 427 I HN 0.105 nan 8.210 nan 0.000 0.404 431 F N -0.412 119.525 119.950 -0.022 0.000 2.512 431 F HA 0.097 4.624 4.527 0.000 0.000 0.296 431 F C 1.824 177.453 175.800 -0.286 0.000 1.110 431 F CA 0.745 58.660 58.000 -0.141 0.000 1.446 431 F CB 0.006 38.894 39.000 -0.187 0.000 1.092 431 F HN 0.048 nan 8.300 nan 0.000 0.554 432 Y N -1.692 118.577 120.300 -0.051 0.000 2.201 432 Y HA -0.022 4.529 4.550 0.000 0.000 0.292 432 Y C 0.017 175.598 175.900 -0.530 0.000 1.119 432 Y CA 0.849 58.750 58.100 -0.332 0.000 1.127 432 Y CB -0.313 37.902 38.460 -0.408 0.000 1.019 432 Y HN -0.176 nan 8.280 nan 0.000 0.514 433 Y N -0.242 120.190 120.300 0.220 0.000 2.327 433 Y HA 0.402 4.952 4.550 0.000 0.000 0.325 433 Y C -2.545 173.448 175.900 0.156 0.000 0.999 433 Y CA -3.846 54.374 58.100 0.199 0.000 1.195 433 Y CB 0.773 39.407 38.460 0.291 0.000 1.132 433 Y HN -0.156 nan 8.280 nan 0.000 0.455 434 P HA 0.044 nan 4.420 nan 0.000 0.260 434 P C 0.645 178.032 177.300 0.145 0.000 1.172 434 P CA 1.182 64.346 63.100 0.106 0.000 0.760 434 P CB 0.460 32.202 31.700 0.070 0.000 0.773 435 G N 2.203 111.073 108.800 0.117 0.000 2.333 435 G HA2 -0.238 3.722 3.960 0.000 0.000 0.296 435 G HA3 -0.238 3.722 3.960 0.000 0.000 0.296 435 G C -0.318 174.687 174.900 0.175 0.000 1.059 435 G CA -0.572 44.597 45.100 0.114 0.000 1.050 435 G HN 0.527 nan 8.290 nan 0.000 0.508 436 W N 1.029 122.369 121.300 0.068 0.000 2.238 436 W HA 0.623 5.283 4.660 0.000 0.000 0.321 436 W C 0.401 176.960 176.519 0.067 0.000 1.293 436 W CA -0.314 57.083 57.345 0.088 0.000 1.204 436 W CB 0.639 30.192 29.460 0.155 0.000 1.167 436 W HN 0.186 nan 8.180 nan 0.000 0.553 437 K N 6.919 126.893 120.400 -0.710 0.000 2.345 437 K HA 0.215 4.535 4.320 0.000 0.000 0.255 437 K C -1.049 174.811 176.600 -1.234 0.000 0.934 437 K CA -1.196 54.694 56.287 -0.661 0.000 0.801 437 K CB 1.786 34.072 32.500 -0.357 0.000 1.137 437 K HN 0.354 nan 8.250 nan 0.000 0.424 438 F N 3.108 122.478 119.950 -0.966 0.000 2.578 438 F HA 0.014 4.541 4.527 0.000 0.000 0.381 438 F C -0.025 175.540 175.800 -0.392 0.000 1.069 438 F CA 0.193 57.794 58.000 -0.665 0.000 1.231 438 F CB 0.394 39.320 39.000 -0.123 0.000 1.086 438 F HN 0.407 nan 8.300 nan 0.000 0.564 439 D N 6.433 126.220 120.400 -1.020 0.000 2.469 439 D HA 0.175 4.815 4.640 0.000 0.000 0.251 439 D C 0.963 176.712 176.300 -0.919 0.000 1.173 439 D CA -0.596 52.895 54.000 -0.849 0.000 0.882 439 D CB 0.946 41.470 40.800 -0.460 0.000 1.129 439 D HN 0.755 nan 8.370 nan 0.000 0.549 440 R N 2.388 122.276 120.500 -1.020 0.000 2.261 440 R HA -0.061 4.279 4.340 0.000 0.000 0.236 440 R C 0.567 176.761 176.300 -0.178 0.000 1.141 440 R CA 0.890 56.683 56.100 -0.512 0.000 1.001 440 R CB 0.124 30.300 30.300 -0.208 0.000 0.866 440 R HN 0.018 nan 8.270 nan 0.000 0.468 441 K N 0.468 120.761 120.400 -0.178 0.000 2.506 441 K HA 0.212 4.532 4.320 0.000 0.000 0.204 441 K C -0.531 176.056 176.600 -0.020 0.000 1.045 441 K CA -0.172 56.081 56.287 -0.055 0.000 1.074 441 K CB 1.037 33.514 32.500 -0.037 0.000 0.842 441 K HN 0.111 nan 8.250 nan 0.000 0.514 442 R N 1.518 121.985 120.500 -0.056 0.000 2.538 442 R HA 0.311 4.651 4.340 0.000 0.000 0.292 442 R C -2.885 173.439 176.300 0.039 0.000 1.008 442 R CA -1.630 54.466 56.100 -0.007 0.000 0.896 442 R CB 1.899 32.159 30.300 -0.067 0.000 1.187 442 R HN -0.193 nan 8.270 nan 0.000 0.440 443 P HA 0.048 nan 4.420 nan 0.000 0.269 443 P C -0.632 176.740 177.300 0.120 0.000 1.215 443 P CA -0.020 63.146 63.100 0.110 0.000 0.780 443 P CB 0.815 32.588 31.700 0.122 0.000 0.898 447 R N 0.000 120.374 120.500 -0.209 0.000 2.786 447 R HA 0.000 4.340 4.340 0.000 0.000 0.208 447 R CA 0.000 55.906 56.100 -0.324 0.000 0.921 447 R CB 0.000 29.905 30.300 -0.659 0.000 0.687 447 R HN 0.000 nan 8.270 nan 0.000 0.535