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 2ih4_1_A DATA FIRST_RESID 21 DATA SEQUENCE VETPPEVVDF MVSLAEAPRG GRVLEPACAH GPFLRAFREA HGTAYRFVGV DATA SEQUENCE EIDPKALDLP PWAEGILADF LLWEPGEAFD LILGNPPYGI VGEASKYPIH DATA SEQUENCE VFKAVKDLYK KAFSTWKGKY NLYGAFLEKA VRLLKPGGVL VFVVPATWLV DATA SEQUENCE LEDFALLREF LAREGKTSVY YLGEVFPQKK VSAVVIRFQK SGKGLSLWDT DATA SEQUENCE QESESGFTPI LWAEYPHWEG EIIRFETEET RKLEISGMPL GDLFHIRFAA DATA SEQUENCE RSPEFKKHPA VRKEPGPGLV PVLTGRNLKP GWVDYEKNHS GLWMPKERAK DATA SEQUENCE ELRDFYATPH LVVAHTKGTR VVAAWDERAY PWREEFHLLP KEGVRLDPSS DATA SEQUENCE LVQWLNSEAM QKHVRTLYRD FVPHLTLRML ERLPVRREYG FHT 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 21 V HA 0.000 nan 4.120 nan 0.000 0.244 21 V C 0.000 176.089 176.094 -0.009 0.000 1.182 21 V CA 0.000 62.246 62.300 -0.090 0.000 1.235 21 V CB 0.000 31.686 31.823 -0.229 0.000 1.184 22 E N 1.351 121.584 120.200 0.055 0.000 2.171 22 E HA 0.564 4.921 4.350 0.012 0.000 0.271 22 E C -0.868 175.847 176.600 0.192 0.000 0.916 22 E CA -0.494 55.966 56.400 0.100 0.000 0.774 22 E CB 1.934 31.674 29.700 0.068 0.000 1.128 22 E HN 0.794 nan 8.360 nan 0.000 0.403 23 T N 5.963 120.621 114.554 0.175 0.000 2.761 23 T HA 0.245 4.602 4.350 0.012 0.000 0.296 23 T C -2.382 172.323 174.700 0.009 0.000 0.934 23 T CA -1.214 60.998 62.100 0.188 0.000 1.091 23 T CB 0.889 69.878 68.868 0.202 0.000 0.896 23 T HN 0.328 nan 8.240 nan 0.000 0.515 24 P HA 0.056 nan 4.420 nan 0.000 0.265 24 P C -1.584 175.680 177.300 -0.060 0.000 1.187 24 P CA -1.280 61.778 63.100 -0.070 0.000 0.766 24 P CB 0.188 31.816 31.700 -0.121 0.000 0.820 25 P HA -0.224 nan 4.420 nan 0.000 0.216 25 P C 1.157 178.439 177.300 -0.031 0.000 1.150 25 P CA 1.708 64.773 63.100 -0.059 0.000 0.843 25 P CB -0.070 31.598 31.700 -0.054 0.000 0.787 26 E N 0.100 120.286 120.200 -0.023 0.000 2.150 26 E HA -0.076 4.281 4.350 0.012 0.000 0.193 26 E C 2.094 178.826 176.600 0.219 0.000 0.985 26 E CA 0.930 57.330 56.400 -0.000 0.000 0.814 26 E CB -1.578 28.014 29.700 -0.180 0.000 0.752 26 E HN 0.132 nan 8.360 nan 0.000 0.466 27 V N 1.875 121.931 119.914 0.237 0.000 2.270 27 V HA -0.215 3.912 4.120 0.012 0.000 0.245 27 V C 2.757 178.977 176.094 0.209 0.000 1.043 27 V CA 1.495 63.956 62.300 0.269 0.000 1.014 27 V CB -0.548 31.293 31.823 0.030 0.000 0.645 27 V HN 0.071 nan 8.190 nan 0.000 0.447 28 V N 0.494 120.436 119.914 0.047 0.000 2.252 28 V HA -0.332 3.795 4.120 0.012 0.000 0.249 28 V C 2.325 178.442 176.094 0.037 0.000 1.056 28 V CA 2.441 64.689 62.300 -0.086 0.000 1.022 28 V CB -0.809 30.805 31.823 -0.350 0.000 0.641 28 V HN 0.562 nan 8.190 nan 0.000 0.445 29 D N -0.741 119.694 120.400 0.058 0.000 2.117 29 D HA -0.167 4.480 4.640 0.012 0.000 0.197 29 D C 1.894 178.284 176.300 0.150 0.000 0.987 29 D CA 1.256 55.300 54.000 0.073 0.000 0.829 29 D CB -0.340 40.485 40.800 0.042 0.000 0.961 29 D HN 0.456 nan 8.370 nan 0.000 0.460 30 F N 1.325 121.320 119.950 0.075 0.000 2.095 30 F HA -0.155 4.378 4.527 0.010 0.000 0.298 30 F C 2.310 178.112 175.800 0.004 0.000 1.104 30 F CA 1.318 59.356 58.000 0.064 0.000 1.232 30 F CB -0.417 38.683 39.000 0.166 0.000 0.987 30 F HN -0.145 nan 8.300 nan 0.000 0.475 31 M N -0.756 118.774 119.600 -0.118 0.000 2.132 31 M HA -0.177 4.310 4.480 0.012 0.000 0.263 31 M C 2.046 178.318 176.300 -0.047 0.000 1.065 31 M CA 1.411 56.604 55.300 -0.179 0.000 1.122 31 M CB -0.616 32.072 32.600 0.146 0.000 1.365 31 M HN 0.013 nan 8.290 nan 0.000 0.411 32 V N 0.408 120.382 119.914 0.100 0.000 2.407 32 V HA -0.240 3.887 4.120 0.012 0.000 0.248 32 V C 2.536 178.737 176.094 0.178 0.000 1.055 32 V CA 2.125 64.555 62.300 0.217 0.000 1.049 32 V CB -0.992 30.955 31.823 0.207 0.000 0.662 32 V HN 0.628 nan 8.190 nan 0.000 0.455 33 S N -0.090 115.627 115.700 0.028 0.000 2.447 33 S HA -0.057 4.420 4.470 0.012 0.000 0.233 33 S C 1.723 176.287 174.600 -0.061 0.000 1.006 33 S CA 1.282 59.484 58.200 0.003 0.000 0.957 33 S CB -0.443 62.751 63.200 -0.010 0.000 0.773 33 S HN 0.569 nan 8.310 nan 0.000 0.507 34 L N 0.800 121.907 121.223 -0.194 0.000 2.554 34 L HA 0.414 4.762 4.340 0.012 0.000 0.225 34 L C 1.257 178.076 176.870 -0.085 0.000 1.104 34 L CA 0.065 54.765 54.840 -0.233 0.000 0.866 34 L CB -0.340 41.419 42.059 -0.500 0.000 1.047 34 L HN 0.320 nan 8.230 nan 0.000 0.468 35 A N 1.649 124.479 122.820 0.016 0.000 2.366 35 A HA 0.437 4.764 4.320 0.012 0.000 0.272 35 A C -0.008 177.617 177.584 0.068 0.000 1.135 35 A CA -0.158 51.924 52.037 0.074 0.000 0.804 35 A CB 0.045 19.176 19.000 0.219 0.000 1.064 35 A HN 0.394 nan 8.150 nan 0.000 0.499 36 E N 1.014 121.220 120.200 0.010 0.000 2.340 36 E HA 0.775 5.132 4.350 0.012 0.000 0.273 36 E C -0.898 175.697 176.600 -0.009 0.000 0.891 36 E CA -0.957 55.440 56.400 -0.005 0.000 0.757 36 E CB 2.096 31.800 29.700 0.007 0.000 1.231 36 E HN 0.963 nan 8.360 nan 0.000 0.439 37 A N 2.476 125.329 122.820 0.055 0.000 2.574 37 A HA 0.660 4.987 4.320 0.012 0.000 0.297 37 A C -2.845 174.875 177.584 0.226 0.000 1.062 37 A CA -1.434 50.648 52.037 0.074 0.000 0.686 37 A CB 1.132 20.087 19.000 -0.075 0.000 1.285 37 A HN 0.539 nan 8.150 nan 0.000 0.403 38 P HA 0.298 nan 4.420 nan 0.000 0.271 38 P C -0.482 176.956 177.300 0.229 0.000 1.218 38 P CA -0.237 62.960 63.100 0.163 0.000 0.780 38 P CB 0.397 32.147 31.700 0.084 0.000 0.901 39 R N 1.553 122.099 120.500 0.076 0.000 2.538 39 R HA 0.249 4.596 4.340 0.012 0.000 0.282 39 R C 1.343 177.569 176.300 -0.124 0.000 1.009 39 R CA 1.161 57.151 56.100 -0.184 0.000 1.063 39 R CB -0.547 29.645 30.300 -0.180 0.000 0.945 39 R HN 0.915 nan 8.270 nan 0.000 0.414 40 G N 1.872 110.550 108.800 -0.203 0.000 2.176 40 G HA2 -0.259 3.708 3.960 0.012 0.000 0.253 40 G HA3 -0.259 3.708 3.960 0.012 0.000 0.253 40 G C 0.543 175.448 174.900 0.008 0.000 0.979 40 G CA -0.087 44.963 45.100 -0.084 0.000 0.641 40 G HN 0.896 nan 8.290 nan 0.000 0.530 41 G N -0.232 108.635 108.800 0.112 0.000 2.544 41 G HA2 0.489 4.456 3.960 0.012 0.000 0.242 41 G HA3 0.489 4.456 3.960 0.012 0.000 0.242 41 G C 0.193 175.151 174.900 0.095 0.000 1.247 41 G CA -0.422 44.752 45.100 0.124 0.000 0.840 41 G HN 0.547 nan 8.290 nan 0.000 0.578 42 R N 0.186 120.722 120.500 0.061 0.000 2.216 42 R HA 0.345 4.692 4.340 0.012 0.000 0.332 42 R C -0.691 175.754 176.300 0.241 0.000 1.056 42 R CA -0.342 55.831 56.100 0.122 0.000 0.901 42 R CB 1.359 31.637 30.300 -0.036 0.000 1.039 42 R HN 0.222 nan 8.270 nan 0.000 0.456 43 V N 5.775 125.779 119.914 0.150 0.000 2.350 43 V HA 0.276 4.403 4.120 0.012 0.000 0.285 43 V C -0.657 175.498 176.094 0.102 0.000 1.014 43 V CA -0.808 61.491 62.300 -0.002 0.000 0.831 43 V CB 1.314 32.968 31.823 -0.283 0.000 1.000 43 V HN 0.505 nan 8.190 nan 0.000 0.433 44 L N 4.193 125.385 121.223 -0.051 0.000 2.317 44 L HA 0.650 4.997 4.340 0.012 0.000 0.281 44 L C -0.178 176.585 176.870 -0.178 0.000 1.024 44 L CA 0.097 54.797 54.840 -0.232 0.000 0.810 44 L CB 1.715 43.289 42.059 -0.808 0.000 1.240 44 L HN 0.757 nan 8.230 nan 0.000 0.427 45 E N 6.344 126.453 120.200 -0.151 0.000 2.114 45 E HA 0.463 4.820 4.350 0.012 0.000 0.266 45 E C -2.551 173.872 176.600 -0.296 0.000 0.896 45 E CA -2.296 53.998 56.400 -0.177 0.000 0.750 45 E CB 1.352 31.009 29.700 -0.071 0.000 1.121 45 E HN 0.428 nan 8.360 nan 0.000 0.413 46 P HA 0.108 nan 4.420 nan 0.000 0.275 46 P C -0.813 176.299 177.300 -0.313 0.000 1.228 46 P CA 0.113 62.845 63.100 -0.613 0.000 0.786 46 P CB 1.110 32.223 31.700 -0.978 0.000 0.927 47 A N 1.714 124.441 122.820 -0.156 0.000 2.610 47 A HA -0.233 4.094 4.320 0.012 0.000 0.299 47 A C 1.347 178.831 177.584 -0.166 0.000 1.487 47 A CA 0.943 52.907 52.037 -0.123 0.000 0.743 47 A CB -2.334 16.510 19.000 -0.260 0.000 1.070 47 A HN 0.802 nan 8.150 nan 0.000 0.439 48 C N -2.273 116.941 119.300 -0.144 0.000 2.495 48 C HA 0.496 4.963 4.460 0.012 0.000 0.275 48 C C 2.366 177.284 174.990 -0.120 0.000 1.392 48 C CA 0.685 59.623 59.018 -0.134 0.000 1.766 48 C CB -1.238 26.423 27.740 -0.132 0.000 1.933 48 C HN 2.624 nan 8.230 nan 0.000 0.519 49 A N 2.625 125.400 122.820 -0.075 0.000 5.213 49 A HA -0.432 3.895 4.320 0.012 0.000 0.347 49 A C 1.505 179.090 177.584 0.001 0.000 1.682 49 A CA 2.966 54.996 52.037 -0.012 0.000 0.701 49 A CB -2.447 16.590 19.000 0.061 0.000 1.474 49 A HN 1.266 nan 8.150 nan 0.000 0.405 50 H N -0.473 118.567 119.070 -0.050 0.000 2.548 50 H HA 0.449 5.012 4.556 0.012 0.000 0.268 50 H C 1.278 176.568 175.328 -0.064 0.000 0.975 50 H CA 1.014 57.025 56.048 -0.062 0.000 1.195 50 H CB -0.320 29.410 29.762 -0.053 0.000 1.397 50 H HN 2.343 nan 8.280 nan 0.000 0.572 51 G N 1.487 110.025 108.800 -0.437 0.000 2.414 51 G HA2 -0.197 3.770 3.960 0.012 0.000 0.256 51 G HA3 -0.197 3.770 3.960 0.012 0.000 0.256 51 G C -1.419 173.324 174.900 -0.261 0.000 1.128 51 G CA -0.010 44.931 45.100 -0.264 0.000 0.944 51 G HN 0.446 nan 8.290 nan 0.000 0.500 52 P HA -0.093 nan 4.420 nan 0.000 0.217 52 P C 1.624 178.821 177.300 -0.172 0.000 1.150 52 P CA 0.927 63.856 63.100 -0.286 0.000 0.832 52 P CB -0.037 31.468 31.700 -0.326 0.000 0.787 53 F N -0.386 119.529 119.950 -0.057 0.000 2.163 53 F HA -0.054 4.480 4.527 0.011 0.000 0.297 53 F C 2.600 178.458 175.800 0.096 0.000 1.094 53 F CA 0.980 58.995 58.000 0.026 0.000 1.290 53 F CB -1.189 37.813 39.000 0.004 0.000 1.017 53 F HN -0.257 nan 8.300 nan 0.000 0.483 54 L N -0.411 120.962 121.223 0.249 0.000 2.046 54 L HA -0.195 4.152 4.340 0.012 0.000 0.208 54 L C 2.525 179.531 176.870 0.226 0.000 1.077 54 L CA 1.333 56.326 54.840 0.254 0.000 0.747 54 L CB -0.605 41.593 42.059 0.231 0.000 0.896 54 L HN 0.043 nan 8.230 nan 0.000 0.432 55 R N 0.024 120.662 120.500 0.229 0.000 2.083 55 R HA -0.157 4.190 4.340 0.012 0.000 0.237 55 R C 2.449 178.796 176.300 0.080 0.000 1.137 55 R CA 1.477 57.705 56.100 0.213 0.000 0.951 55 R CB -0.577 29.819 30.300 0.161 0.000 0.851 55 R HN 0.358 nan 8.270 nan 0.000 0.434 56 A N 0.592 123.452 122.820 0.067 0.000 1.898 56 A HA -0.172 4.155 4.320 0.012 0.000 0.216 56 A C 1.998 179.645 177.584 0.105 0.000 1.181 56 A CA 1.063 53.123 52.037 0.039 0.000 0.620 56 A CB -0.604 18.381 19.000 -0.026 0.000 0.819 56 A HN 0.371 nan 8.150 nan 0.000 0.442 57 F N 0.227 120.223 119.950 0.076 0.000 2.186 57 F HA -0.088 4.446 4.527 0.012 0.000 0.299 57 F C 2.361 178.252 175.800 0.151 0.000 1.090 57 F CA 1.806 59.907 58.000 0.169 0.000 1.307 57 F CB -0.122 38.995 39.000 0.196 0.000 1.019 57 F HN 0.167 nan 8.300 nan 0.000 0.489 58 R N 0.393 120.976 120.500 0.137 0.000 2.073 58 R HA -0.160 4.187 4.340 0.012 0.000 0.234 58 R C 2.290 178.520 176.300 -0.117 0.000 1.134 58 R CA 1.625 57.680 56.100 -0.075 0.000 0.952 58 R CB -0.393 29.493 30.300 -0.691 0.000 0.850 58 R HN 0.224 nan 8.270 nan 0.000 0.433 59 E N -0.160 119.968 120.200 -0.119 0.000 2.130 59 E HA -0.225 4.132 4.350 0.012 0.000 0.196 59 E C 1.642 178.156 176.600 -0.143 0.000 0.998 59 E CA 1.654 57.989 56.400 -0.109 0.000 0.806 59 E CB -0.030 29.625 29.700 -0.074 0.000 0.738 59 E HN 0.481 nan 8.360 nan 0.000 0.459 60 A N -0.563 122.131 122.820 -0.210 0.000 1.924 60 A HA -0.032 4.295 4.320 0.012 0.000 0.211 60 A C 1.427 178.702 177.584 -0.515 0.000 1.198 60 A CA 0.846 52.655 52.037 -0.379 0.000 0.657 60 A CB -0.216 18.494 19.000 -0.485 0.000 0.852 60 A HN 0.207 nan 8.150 nan 0.000 0.454 61 H N -1.673 117.202 119.070 -0.326 0.000 2.827 61 H HA 0.444 5.006 4.556 0.010 0.000 0.269 61 H C 1.003 176.351 175.328 0.034 0.000 1.031 61 H CA 0.459 56.349 56.048 -0.263 0.000 1.202 61 H CB 0.791 30.113 29.762 -0.733 0.000 1.511 61 H HN 0.769 nan 8.280 nan 0.000 0.517 62 G N -0.000 108.881 108.800 0.135 0.000 2.498 62 G HA2 -0.244 3.723 3.960 0.012 0.000 0.651 62 G HA3 -0.244 3.723 3.960 0.012 0.000 0.651 62 G C 0.796 175.861 174.900 0.276 0.000 1.284 62 G CA -0.126 45.059 45.100 0.142 0.000 0.950 62 G HN 0.290 nan 8.290 nan 0.000 0.511 63 T N -2.377 112.256 114.554 0.131 0.000 3.086 63 T HA 0.563 4.920 4.350 0.012 0.000 0.250 63 T C 1.486 176.264 174.700 0.131 0.000 1.074 63 T CA 1.466 63.665 62.100 0.164 0.000 0.988 63 T CB 0.600 69.475 68.868 0.012 0.000 0.988 63 T HN 2.059 nan 8.240 nan 0.000 0.530 64 A N 1.069 123.813 122.820 -0.127 0.000 3.197 64 A HA 0.612 4.939 4.320 0.012 0.000 0.263 64 A C -0.818 176.359 177.584 -0.677 0.000 1.524 64 A CA -0.702 51.136 52.037 -0.332 0.000 1.176 64 A CB -0.934 17.871 19.000 -0.324 0.000 1.096 64 A HN 0.610 nan 8.150 nan 0.000 0.655 65 Y N -1.618 118.580 120.300 -0.170 0.000 2.609 65 Y HA 0.650 5.206 4.550 0.010 0.000 0.342 65 Y C 0.178 175.779 175.900 -0.498 0.000 1.058 65 Y CA -1.459 56.410 58.100 -0.384 0.000 1.055 65 Y CB 1.132 39.242 38.460 -0.582 0.000 1.292 65 Y HN 0.233 nan 8.280 nan 0.000 0.476 66 R N 1.510 121.918 120.500 -0.154 0.000 2.210 66 R HA 0.390 4.737 4.340 0.012 0.000 0.338 66 R C -2.091 174.176 176.300 -0.054 0.000 1.062 66 R CA -0.823 55.251 56.100 -0.044 0.000 0.902 66 R CB -0.885 29.448 30.300 0.056 0.000 1.050 66 R HN 0.455 nan 8.270 nan 0.000 0.461 67 F N 4.116 124.267 119.950 0.334 0.000 2.411 67 F HA 0.438 4.972 4.527 0.011 0.000 0.350 67 F C 0.083 176.040 175.800 0.261 0.000 1.114 67 F CA -0.567 57.633 58.000 0.332 0.000 1.135 67 F CB 1.404 40.718 39.000 0.522 0.000 1.120 67 F HN 0.090 nan 8.300 nan 0.000 0.495 68 V N 1.912 122.049 119.914 0.372 0.000 2.709 68 V HA 0.860 4.987 4.120 0.012 0.000 0.308 68 V C -0.069 176.071 176.094 0.076 0.000 1.062 68 V CA -0.907 61.539 62.300 0.243 0.000 0.901 68 V CB 1.911 33.958 31.823 0.372 0.000 1.003 68 V HN 0.910 nan 8.190 nan 0.000 0.425 69 G N 2.126 110.919 108.800 -0.012 0.000 2.617 69 G HA2 0.658 4.625 3.960 0.012 0.000 0.306 69 G HA3 0.658 4.625 3.960 0.012 0.000 0.306 69 G C -1.509 173.267 174.900 -0.207 0.000 1.360 69 G CA -0.561 44.469 45.100 -0.117 0.000 0.983 69 G HN 0.557 nan 8.290 nan 0.000 0.496 70 V N 1.430 121.165 119.914 -0.299 0.000 2.417 70 V HA 0.680 4.807 4.120 0.012 0.000 0.291 70 V C -0.470 175.511 176.094 -0.188 0.000 1.024 70 V CA -0.662 61.429 62.300 -0.348 0.000 0.861 70 V CB 1.456 32.944 31.823 -0.558 0.000 0.985 70 V HN 0.857 nan 8.190 nan 0.000 0.436 71 E N 3.285 123.408 120.200 -0.127 0.000 2.304 71 E HA 0.407 4.764 4.350 0.012 0.000 0.277 71 E C -0.154 176.436 176.600 -0.018 0.000 0.898 71 E CA -0.521 55.846 56.400 -0.055 0.000 0.764 71 E CB 1.943 31.608 29.700 -0.058 0.000 1.216 71 E HN 0.516 nan 8.360 nan 0.000 0.419 72 I N 2.034 122.622 120.570 0.029 0.000 2.716 72 I HA 0.094 4.271 4.170 0.012 0.000 0.259 72 I C 0.019 176.158 176.117 0.037 0.000 1.172 72 I CA 0.539 61.870 61.300 0.053 0.000 1.478 72 I CB 0.487 38.550 38.000 0.105 0.000 1.104 72 I HN 0.457 nan 8.210 nan 0.000 0.439 73 D N 1.321 121.735 120.400 0.024 0.000 2.359 73 D HA 0.161 4.808 4.640 0.012 0.000 0.230 73 D C -1.639 174.665 176.300 0.007 0.000 1.118 73 D CA -2.720 51.291 54.000 0.018 0.000 0.844 73 D CB 1.363 42.172 40.800 0.016 0.000 1.059 73 D HN 0.066 nan 8.370 nan 0.000 0.493 74 P HA -0.137 nan 4.420 nan 0.000 0.221 74 P C 0.781 178.080 177.300 -0.001 0.000 1.145 74 P CA 0.929 64.030 63.100 0.002 0.000 0.795 74 P CB 0.507 32.210 31.700 0.005 0.000 0.775 75 K N -0.338 120.063 120.400 0.001 0.000 2.167 75 K HA 0.087 4.414 4.320 0.012 0.000 0.203 75 K C 2.223 178.821 176.600 -0.003 0.000 1.052 75 K CA 1.057 57.343 56.287 -0.002 0.000 0.956 75 K CB -0.245 32.255 32.500 0.000 0.000 0.735 75 K HN 0.037 nan 8.250 nan 0.000 0.451 76 A N 1.263 124.082 122.820 -0.001 0.000 1.970 76 A HA -0.015 4.312 4.320 0.012 0.000 0.216 76 A C 0.911 178.497 177.584 0.004 0.000 1.170 76 A CA 0.158 52.197 52.037 0.003 0.000 0.645 76 A CB -0.149 18.852 19.000 0.001 0.000 0.816 76 A HN 0.189 nan 8.150 nan 0.000 0.447 77 L N 1.094 122.311 121.223 -0.009 0.000 2.500 77 L HA 0.320 4.667 4.340 0.012 0.000 0.272 77 L C -0.842 176.015 176.870 -0.022 0.000 1.149 77 L CA 0.472 55.298 54.840 -0.022 0.000 0.897 77 L CB 0.213 42.253 42.059 -0.032 0.000 1.178 77 L HN 0.184 nan 8.230 nan 0.000 0.473 78 D N 4.721 125.107 120.400 -0.024 0.000 3.407 78 D HA 0.169 4.816 4.640 0.012 0.000 0.291 78 D C -0.699 175.564 176.300 -0.062 0.000 1.309 78 D CA -0.233 53.749 54.000 -0.029 0.000 0.747 78 D CB 0.078 40.878 40.800 -0.000 0.000 1.343 78 D HN 0.415 nan 8.370 nan 0.000 0.631 79 L N 1.120 122.271 121.223 -0.120 0.000 2.436 79 L HA 0.410 4.757 4.340 0.012 0.000 0.265 79 L C -1.606 175.068 176.870 -0.327 0.000 1.168 79 L CA -1.366 53.336 54.840 -0.231 0.000 0.815 79 L CB 0.258 42.179 42.059 -0.230 0.000 1.109 79 L HN 0.019 nan 8.230 nan 0.000 0.462 80 P HA 0.083 nan 4.420 nan 0.000 0.270 80 P C -2.006 174.903 177.300 -0.651 0.000 1.223 80 P CA -1.084 61.595 63.100 -0.700 0.000 0.785 80 P CB -0.054 30.864 31.700 -1.303 0.000 0.923 81 P HA -0.139 nan 4.420 nan 0.000 0.221 81 P C 1.071 178.347 177.300 -0.040 0.000 1.145 81 P CA 1.482 64.497 63.100 -0.142 0.000 0.795 81 P CB -0.359 31.329 31.700 -0.020 0.000 0.775 82 W N -0.211 121.137 121.300 0.080 0.000 2.961 82 W HA 0.459 5.127 4.660 0.013 0.000 0.240 82 W C -0.148 176.491 176.519 0.200 0.000 1.305 82 W CA -0.220 57.203 57.345 0.130 0.000 1.465 82 W CB -0.601 28.934 29.460 0.125 0.000 1.135 82 W HN -0.103 nan 8.180 nan 0.000 0.688 83 A N 1.414 124.263 122.820 0.049 0.000 2.365 83 A HA 0.376 4.703 4.320 0.012 0.000 0.318 83 A C -0.651 176.979 177.584 0.075 0.000 1.091 83 A CA -0.725 51.404 52.037 0.153 0.000 0.763 83 A CB 1.352 20.291 19.000 -0.101 0.000 1.248 83 A HN 0.202 nan 8.150 nan 0.000 0.442 84 E N 1.615 121.910 120.200 0.158 0.000 2.257 84 E HA 0.394 4.751 4.350 0.012 0.000 0.278 84 E C 0.261 176.896 176.600 0.058 0.000 1.049 84 E CA -0.125 56.344 56.400 0.115 0.000 0.876 84 E CB 0.690 30.492 29.700 0.170 0.000 1.035 84 E HN 0.734 nan 8.360 nan 0.000 0.419 85 G N 4.881 113.690 108.800 0.015 0.000 2.335 85 G HA2 0.509 4.476 3.960 0.012 0.000 0.316 85 G HA3 0.509 4.476 3.960 0.012 0.000 0.316 85 G C -0.584 174.305 174.900 -0.019 0.000 1.129 85 G CA -0.547 44.538 45.100 -0.026 0.000 0.899 85 G HN 0.534 nan 8.290 nan 0.000 0.448 86 I N 2.061 122.587 120.570 -0.072 0.000 2.406 86 I HA 0.247 4.424 4.170 0.012 0.000 0.290 86 I C -0.206 175.846 176.117 -0.108 0.000 0.999 86 I CA -0.617 60.630 61.300 -0.088 0.000 1.124 86 I CB 2.281 40.174 38.000 -0.178 0.000 1.289 86 I HN 0.154 nan 8.210 nan 0.000 0.441 87 L N 6.885 128.082 121.223 -0.043 0.000 2.312 87 L HA 0.670 5.017 4.340 0.012 0.000 0.287 87 L C 0.058 176.922 176.870 -0.010 0.000 1.091 87 L CA -0.014 54.812 54.840 -0.024 0.000 0.846 87 L CB 0.353 42.414 42.059 0.005 0.000 1.219 87 L HN 0.762 nan 8.230 nan 0.000 0.439 88 A N 2.447 125.248 122.820 -0.031 0.000 2.594 88 A HA 0.293 4.620 4.320 0.012 0.000 0.296 88 A C -1.349 176.268 177.584 0.055 0.000 1.056 88 A CA -0.757 51.288 52.037 0.013 0.000 0.693 88 A CB 1.360 20.335 19.000 -0.042 0.000 1.278 88 A HN 0.485 nan 8.150 nan 0.000 0.408 89 D N 1.418 121.895 120.400 0.129 0.000 2.363 89 D HA 0.101 4.748 4.640 0.012 0.000 0.263 89 D C 0.849 177.267 176.300 0.196 0.000 1.258 89 D CA -0.067 54.045 54.000 0.187 0.000 0.907 89 D CB 0.133 41.072 40.800 0.232 0.000 1.107 89 D HN 0.436 nan 8.370 nan 0.000 0.495 90 F N 4.506 124.452 119.950 -0.007 0.000 2.202 90 F HA -0.178 4.356 4.527 0.012 0.000 0.301 90 F C 1.676 177.475 175.800 -0.003 0.000 1.082 90 F CA 1.250 59.216 58.000 -0.057 0.000 1.313 90 F CB -0.015 38.851 39.000 -0.222 0.000 1.024 90 F HN 0.463 nan 8.300 nan 0.000 0.495 91 L N -0.377 120.738 121.223 -0.180 0.000 2.275 91 L HA -0.131 4.216 4.340 0.012 0.000 0.215 91 L C 1.632 178.560 176.870 0.096 0.000 1.119 91 L CA 0.740 55.517 54.840 -0.105 0.000 0.790 91 L CB -0.449 41.482 42.059 -0.214 0.000 0.919 91 L HN 0.203 nan 8.230 nan 0.000 0.443 92 L N -2.306 118.994 121.223 0.127 0.000 2.808 92 L HA 0.123 4.470 4.340 0.012 0.000 0.246 92 L C 0.094 177.030 176.870 0.111 0.000 1.153 92 L CA -0.506 54.400 54.840 0.110 0.000 0.956 92 L CB 0.082 42.238 42.059 0.162 0.000 1.270 92 L HN 0.215 nan 8.230 nan 0.000 0.528 93 W N 2.677 123.911 121.300 -0.111 0.000 2.311 93 W HA 0.247 4.914 4.660 0.011 0.000 0.310 93 W C 0.091 176.562 176.519 -0.079 0.000 1.274 93 W CA -0.271 57.035 57.345 -0.066 0.000 1.215 93 W CB 0.772 30.214 29.460 -0.029 0.000 1.227 93 W HN -0.093 nan 8.180 nan 0.000 0.523 94 E N 8.066 128.007 120.200 -0.430 0.000 2.683 94 E HA 0.201 4.558 4.350 0.012 0.000 0.224 94 E C -1.988 174.225 176.600 -0.645 0.000 1.046 94 E CA -1.533 54.576 56.400 -0.484 0.000 0.811 94 E CB 0.477 30.034 29.700 -0.238 0.000 1.296 94 E HN 0.390 nan 8.360 nan 0.000 0.421 95 P HA 0.142 nan 4.420 nan 0.000 0.275 95 P C 0.973 178.069 177.300 -0.341 0.000 1.266 95 P CA -0.290 62.380 63.100 -0.717 0.000 0.793 95 P CB 1.011 32.167 31.700 -0.908 0.000 1.074 96 G N -0.595 108.087 108.800 -0.195 0.000 2.408 96 G HA2 -0.075 3.892 3.960 0.012 0.000 0.215 96 G HA3 -0.075 3.892 3.960 0.012 0.000 0.215 96 G C 0.499 175.307 174.900 -0.154 0.000 1.156 96 G CA 0.433 45.450 45.100 -0.139 0.000 0.793 96 G HN 0.653 nan 8.290 nan 0.000 0.535 97 E N -0.630 119.449 120.200 -0.201 0.000 2.277 97 E HA 0.622 4.979 4.350 0.012 0.000 0.266 97 E C -0.285 176.117 176.600 -0.331 0.000 0.901 97 E CA -0.910 55.346 56.400 -0.240 0.000 0.782 97 E CB 2.056 31.604 29.700 -0.254 0.000 1.228 97 E HN 0.152 nan 8.360 nan 0.000 0.424 98 A N 2.079 124.761 122.820 -0.230 0.000 2.267 98 A HA 0.556 4.883 4.320 0.012 0.000 0.271 98 A C -0.980 176.427 177.584 -0.295 0.000 1.131 98 A CA -0.128 51.841 52.037 -0.113 0.000 0.818 98 A CB 0.239 19.238 19.000 -0.002 0.000 1.118 98 A HN 0.490 nan 8.150 nan 0.000 0.501 99 F N -1.139 118.844 119.950 0.056 0.000 2.561 99 F HA 0.332 4.866 4.527 0.011 0.000 0.321 99 F C 0.958 176.777 175.800 0.032 0.000 1.065 99 F CA -0.533 57.503 58.000 0.060 0.000 0.934 99 F CB 2.056 41.118 39.000 0.103 0.000 1.215 99 F HN 0.666 nan 8.300 nan 0.000 0.471 100 D N 0.844 121.351 120.400 0.178 0.000 2.213 100 D HA 0.041 4.689 4.640 0.012 0.000 0.205 100 D C -0.173 176.159 176.300 0.054 0.000 0.961 100 D CA 1.196 55.248 54.000 0.086 0.000 0.853 100 D CB 0.704 41.536 40.800 0.054 0.000 0.967 100 D HN 0.157 nan 8.370 nan 0.000 0.496 101 L N 0.761 122.009 121.223 0.041 0.000 2.464 101 L HA 0.430 4.777 4.340 0.012 0.000 0.266 101 L C -1.746 175.086 176.870 -0.065 0.000 0.965 101 L CA -0.489 54.308 54.840 -0.072 0.000 0.833 101 L CB 2.274 44.175 42.059 -0.263 0.000 1.296 101 L HN -0.225 nan 8.230 nan 0.000 0.405 102 I N 6.334 126.851 120.570 -0.087 0.000 2.447 102 I HA 0.538 4.715 4.170 0.012 0.000 0.287 102 I C -1.304 174.734 176.117 -0.133 0.000 1.023 102 I CA -0.788 60.440 61.300 -0.120 0.000 1.083 102 I CB 1.778 39.718 38.000 -0.101 0.000 1.245 102 I HN 0.458 nan 8.210 nan 0.000 0.434 103 L N 4.257 125.424 121.223 -0.094 0.000 2.409 103 L HA 1.133 5.480 4.340 0.012 0.000 0.262 103 L C -0.131 176.556 176.870 -0.306 0.000 0.992 103 L CA -0.844 53.934 54.840 -0.103 0.000 0.817 103 L CB 1.068 43.067 42.059 -0.099 0.000 1.350 103 L HN 0.750 nan 8.230 nan 0.000 0.411 104 G N 0.786 109.180 108.800 -0.677 0.000 2.345 104 G HA2 0.221 4.188 3.960 0.012 0.000 0.285 104 G HA3 0.221 4.188 3.960 0.012 0.000 0.285 104 G C -1.982 172.272 174.900 -1.077 0.000 1.297 104 G CA -0.623 43.613 45.100 -1.441 0.000 0.875 104 G HN 0.824 nan 8.290 nan 0.000 0.506 105 N N 1.881 120.131 118.700 -0.749 0.000 2.626 105 N HA 0.515 5.262 4.740 0.012 0.000 0.249 105 N C -2.340 172.803 175.510 -0.612 0.000 1.021 105 N CA -1.427 51.353 53.050 -0.451 0.000 0.886 105 N CB 1.880 40.331 38.487 -0.060 0.000 1.149 105 N HN 0.410 nan 8.380 nan 0.000 0.517 106 P HA 0.264 nan 4.420 nan 0.000 0.272 106 P C -2.756 174.086 177.300 -0.764 0.000 1.240 106 P CA -0.970 61.529 63.100 -1.002 0.000 0.791 106 P CB -0.220 30.873 31.700 -1.011 0.000 0.978 107 P HA 0.079 nan 4.420 nan 0.000 0.268 107 P C -0.857 176.337 177.300 -0.176 0.000 1.204 107 P CA 0.523 63.319 63.100 -0.508 0.000 0.768 107 P CB 0.119 31.597 31.700 -0.371 0.000 0.842 108 Y N 1.105 121.271 120.300 -0.224 0.000 2.342 108 Y HA 0.672 5.229 4.550 0.011 0.000 0.334 108 Y C 1.237 177.108 175.900 -0.048 0.000 1.067 108 Y CA -0.910 57.136 58.100 -0.089 0.000 1.128 108 Y CB 2.220 40.595 38.460 -0.141 0.000 1.200 108 Y HN 0.630 nan 8.280 nan 0.000 0.464 109 G N 2.295 111.197 108.800 0.170 0.000 2.343 109 G HA2 0.206 4.173 3.960 0.012 0.000 0.298 109 G HA3 0.206 4.173 3.960 0.012 0.000 0.298 109 G C -1.679 173.250 174.900 0.048 0.000 1.644 109 G CA -1.194 43.965 45.100 0.099 0.000 0.958 109 G HN 0.587 nan 8.290 nan 0.000 0.702 110 I N 1.049 121.644 120.570 0.042 0.000 2.496 110 I HA 0.216 4.393 4.170 0.012 0.000 0.285 110 I C 0.783 176.915 176.117 0.025 0.000 1.080 110 I CA -0.634 60.637 61.300 -0.048 0.000 1.404 110 I CB 1.435 39.333 38.000 -0.170 0.000 1.403 110 I HN 0.224 nan 8.210 nan 0.000 0.539 111 V N 6.610 126.571 119.914 0.079 0.000 2.439 111 V HA 0.558 4.685 4.120 0.012 0.000 0.271 111 V C 0.733 176.899 176.094 0.119 0.000 1.040 111 V CA 0.154 62.563 62.300 0.180 0.000 1.002 111 V CB -0.007 32.029 31.823 0.355 0.000 1.000 111 V HN 1.018 nan 8.190 nan 0.000 0.477 112 G N 3.429 112.358 108.800 0.215 0.000 2.548 112 G HA2 0.397 4.364 3.960 0.012 0.000 0.301 112 G HA3 0.397 4.364 3.960 0.012 0.000 0.301 112 G C -1.023 174.120 174.900 0.404 0.000 1.349 112 G CA -0.728 44.547 45.100 0.291 0.000 0.792 112 G HN 0.533 nan 8.290 nan 0.000 0.481 113 E N 0.103 120.518 120.200 0.357 0.000 2.529 113 E HA 0.257 4.614 4.350 0.012 0.000 0.259 113 E C 1.619 178.339 176.600 0.199 0.000 0.966 113 E CA 0.423 56.956 56.400 0.222 0.000 0.937 113 E CB 0.997 30.790 29.700 0.155 0.000 0.923 113 E HN 0.614 nan 8.360 nan 0.000 0.468 114 A N 3.550 126.398 122.820 0.047 0.000 2.076 114 A HA -0.211 4.116 4.320 0.012 0.000 0.220 114 A C 2.086 179.669 177.584 -0.001 0.000 1.160 114 A CA 1.871 53.847 52.037 -0.101 0.000 0.653 114 A CB -0.480 18.172 19.000 -0.580 0.000 0.801 114 A HN 0.694 nan 8.150 nan 0.000 0.455 115 S N -1.529 114.159 115.700 -0.020 0.000 2.481 115 S HA -0.019 4.458 4.470 0.012 0.000 0.231 115 S C 1.556 176.105 174.600 -0.085 0.000 0.996 115 S CA 1.509 59.686 58.200 -0.037 0.000 0.942 115 S CB 0.026 63.208 63.200 -0.030 0.000 0.768 115 S HN 0.462 nan 8.310 nan 0.000 0.520 116 K N -0.628 119.673 120.400 -0.165 0.000 2.511 116 K HA 0.400 4.727 4.320 0.012 0.000 0.206 116 K C -0.852 175.360 176.600 -0.648 0.000 1.333 116 K CA -0.003 56.000 56.287 -0.474 0.000 0.957 116 K CB 0.571 32.641 32.500 -0.717 0.000 1.172 116 K HN 0.486 nan 8.250 nan 0.000 0.547 117 Y N -0.017 120.366 120.300 0.139 0.000 2.499 117 Y HA 0.333 4.890 4.550 0.012 0.000 0.347 117 Y C -1.887 174.129 175.900 0.194 0.000 0.987 117 Y CA -2.330 55.856 58.100 0.143 0.000 1.044 117 Y CB 2.090 40.628 38.460 0.130 0.000 1.245 117 Y HN -0.129 nan 8.280 nan 0.000 0.461 118 P HA 0.031 nan 4.420 nan 0.000 0.235 118 P C -0.079 176.973 177.300 -0.413 0.000 1.177 118 P CA 1.050 64.161 63.100 0.018 0.000 0.785 118 P CB 1.029 32.752 31.700 0.037 0.000 0.885 119 I N 1.603 122.038 120.570 -0.225 0.000 2.312 119 I HA 0.229 4.406 4.170 0.012 0.000 0.290 119 I C -0.002 176.038 176.117 -0.128 0.000 1.008 119 I CA -1.141 60.022 61.300 -0.228 0.000 1.226 119 I CB -0.102 37.913 38.000 0.025 0.000 1.371 119 I HN 0.014 nan 8.210 nan 0.000 0.468 120 H N 5.245 124.405 119.070 0.150 0.000 2.638 120 H HA 0.640 5.204 4.556 0.012 0.000 0.317 120 H C -0.195 175.218 175.328 0.143 0.000 1.006 120 H CA -0.879 55.252 56.048 0.139 0.000 1.222 120 H CB 1.838 31.669 29.762 0.115 0.000 1.419 120 H HN 0.444 nan 8.280 nan 0.000 0.489 121 V N 0.074 120.129 119.914 0.236 0.000 2.962 121 V HA 0.456 4.583 4.120 0.012 0.000 0.313 121 V C -0.263 175.940 176.094 0.181 0.000 1.099 121 V CA -1.317 61.097 62.300 0.191 0.000 0.971 121 V CB 1.753 33.659 31.823 0.139 0.000 1.028 121 V HN 0.544 nan 8.190 nan 0.000 0.430 122 F N 2.744 122.704 119.950 0.017 0.000 2.608 122 F HA 0.221 4.755 4.527 0.012 0.000 0.380 122 F C 1.795 177.568 175.800 -0.045 0.000 1.083 122 F CA 0.471 58.467 58.000 -0.008 0.000 1.266 122 F CB 0.770 39.759 39.000 -0.018 0.000 1.076 122 F HN 0.935 nan 8.300 nan 0.000 0.574 123 K N 4.358 124.426 120.400 -0.554 0.000 2.107 123 K HA -0.281 4.046 4.320 0.012 0.000 0.211 123 K C 1.883 178.265 176.600 -0.363 0.000 1.049 123 K CA 1.697 57.730 56.287 -0.422 0.000 0.927 123 K CB -0.287 31.941 32.500 -0.453 0.000 0.714 123 K HN 0.808 nan 8.250 nan 0.000 0.452 124 A N 0.476 123.040 122.820 -0.427 0.000 1.972 124 A HA -0.103 4.224 4.320 0.012 0.000 0.219 124 A C 2.218 179.710 177.584 -0.153 0.000 1.169 124 A CA 1.609 53.540 52.037 -0.177 0.000 0.635 124 A CB -0.425 18.593 19.000 0.031 0.000 0.810 124 A HN 0.190 nan 8.150 nan 0.000 0.446 125 V N 0.127 119.958 119.914 -0.138 0.000 2.307 125 V HA -0.251 3.876 4.120 0.012 0.000 0.245 125 V C 2.495 178.173 176.094 -0.693 0.000 1.045 125 V CA 2.277 64.379 62.300 -0.330 0.000 1.024 125 V CB -0.670 31.012 31.823 -0.237 0.000 0.651 125 V HN 0.668 nan 8.190 nan 0.000 0.449 126 K N -0.044 120.047 120.400 -0.515 0.000 2.063 126 K HA -0.263 4.064 4.320 0.012 0.000 0.208 126 K C 1.864 178.216 176.600 -0.414 0.000 1.048 126 K CA 2.024 58.041 56.287 -0.450 0.000 0.928 126 K CB -0.269 32.138 32.500 -0.156 0.000 0.713 126 K HN 0.457 nan 8.250 nan 0.000 0.442 127 D N 0.835 121.046 120.400 -0.316 0.000 2.123 127 D HA -0.176 4.471 4.640 0.012 0.000 0.196 127 D C 1.969 178.115 176.300 -0.256 0.000 0.992 127 D CA 1.026 54.870 54.000 -0.260 0.000 0.833 127 D CB -0.149 40.533 40.800 -0.196 0.000 0.954 127 D HN 0.246 nan 8.370 nan 0.000 0.455 128 L N 0.018 121.088 121.223 -0.255 0.000 2.083 128 L HA -0.209 4.138 4.340 0.012 0.000 0.209 128 L C 2.456 179.265 176.870 -0.103 0.000 1.083 128 L CA 0.850 55.582 54.840 -0.179 0.000 0.752 128 L CB -0.368 41.603 42.059 -0.147 0.000 0.899 128 L HN 0.057 nan 8.230 nan 0.000 0.433 129 Y N 0.549 120.713 120.300 -0.227 0.000 2.114 129 Y HA -0.222 4.336 4.550 0.012 0.000 0.284 129 Y C 2.543 178.198 175.900 -0.409 0.000 1.143 129 Y CA 0.739 58.718 58.100 -0.203 0.000 1.135 129 Y CB -0.883 37.315 38.460 -0.436 0.000 0.980 129 Y HN 0.109 nan 8.280 nan 0.000 0.499 130 K N 0.281 120.313 120.400 -0.614 0.000 2.103 130 K HA -0.223 4.104 4.320 0.012 0.000 0.207 130 K C 2.170 178.599 176.600 -0.285 0.000 1.048 130 K CA 1.589 57.484 56.287 -0.653 0.000 0.930 130 K CB -0.160 31.996 32.500 -0.573 0.000 0.716 130 K HN 0.235 nan 8.250 nan 0.000 0.444 131 K N 0.844 121.101 120.400 -0.240 0.000 2.062 131 K HA -0.070 4.257 4.320 0.012 0.000 0.205 131 K C 2.059 178.521 176.600 -0.231 0.000 1.051 131 K CA 1.113 57.284 56.287 -0.194 0.000 0.941 131 K CB -0.011 32.386 32.500 -0.171 0.000 0.719 131 K HN 0.106 nan 8.250 nan 0.000 0.440 132 A N 0.365 122.986 122.820 -0.331 0.000 2.016 132 A HA 0.069 4.396 4.320 0.012 0.000 0.217 132 A C 0.191 177.339 177.584 -0.726 0.000 1.162 132 A CA 0.508 52.179 52.037 -0.609 0.000 0.662 132 A CB -0.045 18.408 19.000 -0.910 0.000 0.812 132 A HN 0.208 nan 8.150 nan 0.000 0.450 133 F N 0.128 120.016 119.950 -0.103 0.000 2.375 133 F HA 0.294 4.828 4.527 0.011 0.000 0.361 133 F C 1.563 177.292 175.800 -0.119 0.000 1.117 133 F CA -0.305 57.638 58.000 -0.094 0.000 1.037 133 F CB 1.517 40.540 39.000 0.039 0.000 1.192 133 F HN 0.135 nan 8.300 nan 0.000 0.452 134 S N -0.266 115.412 115.700 -0.038 0.000 2.419 134 S HA -0.185 4.293 4.470 0.012 0.000 0.233 134 S C 1.801 176.336 174.600 -0.109 0.000 1.016 134 S CA 1.493 59.646 58.200 -0.079 0.000 0.974 134 S CB -0.799 62.350 63.200 -0.085 0.000 0.786 134 S HN 0.726 nan 8.310 nan 0.000 0.492 135 T N -3.444 111.006 114.554 -0.173 0.000 3.100 135 T HA 0.058 4.415 4.350 0.012 0.000 0.253 135 T C 0.454 174.789 174.700 -0.608 0.000 1.118 135 T CA -0.484 61.466 62.100 -0.250 0.000 1.058 135 T CB -0.548 68.214 68.868 -0.176 0.000 0.953 135 T HN 0.536 nan 8.240 nan 0.000 0.515 136 W N 3.054 123.912 121.300 -0.737 0.000 2.397 136 W HA 0.403 5.070 4.660 0.012 0.000 0.327 136 W C -0.264 175.804 176.519 -0.752 0.000 1.421 136 W CA -0.036 56.654 57.345 -1.092 0.000 1.288 136 W CB 0.080 29.297 29.460 -0.405 0.000 1.312 136 W HN 0.165 nan 8.180 nan 0.000 0.559 137 K N 4.892 124.749 120.400 -0.905 0.000 2.535 137 K HA 0.433 4.760 4.320 0.012 0.000 0.251 137 K C 0.435 176.857 176.600 -0.296 0.000 0.942 137 K CA 0.216 56.278 56.287 -0.376 0.000 0.798 137 K CB 1.143 33.452 32.500 -0.318 0.000 1.267 137 K HN 0.729 nan 8.250 nan 0.000 0.434 138 G N 3.340 112.064 108.800 -0.126 0.000 2.566 138 G HA2 -0.362 3.605 3.960 0.012 0.000 0.280 138 G HA3 -0.362 3.605 3.960 0.012 0.000 0.280 138 G C 0.515 175.361 174.900 -0.090 0.000 1.225 138 G CA 0.438 45.479 45.100 -0.098 0.000 0.966 138 G HN 0.707 nan 8.290 nan 0.000 0.560 139 K N -1.061 119.254 120.400 -0.141 0.000 2.148 139 K HA 0.094 4.421 4.320 0.012 0.000 0.204 139 K C 1.336 177.764 176.600 -0.286 0.000 1.050 139 K CA 1.061 57.247 56.287 -0.168 0.000 0.942 139 K CB -0.065 32.289 32.500 -0.243 0.000 0.724 139 K HN 0.609 nan 8.250 nan 0.000 0.446 140 Y N 0.289 120.195 120.300 -0.657 0.000 2.893 140 Y HA -0.394 4.162 4.550 0.011 0.000 0.458 140 Y C -0.143 175.309 175.900 -0.746 0.000 1.197 140 Y CA 0.669 58.168 58.100 -1.001 0.000 2.417 140 Y CB -0.521 36.926 38.460 -1.687 0.000 1.230 140 Y HN 0.293 nan 8.280 nan 0.000 0.639 141 N N -0.069 117.950 118.700 -1.136 0.000 2.555 141 N HA 0.186 4.933 4.740 0.012 0.000 0.265 141 N C -0.038 175.097 175.510 -0.624 0.000 1.135 141 N CA -0.108 52.535 53.050 -0.678 0.000 0.925 141 N CB 1.255 39.433 38.487 -0.515 0.000 1.662 141 N HN 0.555 nan 8.380 nan 0.000 0.489 142 L N 3.344 124.441 121.223 -0.210 0.000 2.089 142 L HA -0.179 4.168 4.340 0.012 0.000 0.213 142 L C 2.178 179.074 176.870 0.045 0.000 1.079 142 L CA 2.009 56.846 54.840 -0.004 0.000 0.758 142 L CB -1.083 41.034 42.059 0.097 0.000 0.891 142 L HN 0.764 nan 8.230 nan 0.000 0.433 143 Y N -2.074 118.168 120.300 -0.096 0.000 2.314 143 Y HA 0.134 4.691 4.550 0.012 0.000 0.293 143 Y C 2.135 177.962 175.900 -0.122 0.000 1.129 143 Y CA 0.928 58.965 58.100 -0.105 0.000 1.201 143 Y CB -1.356 36.987 38.460 -0.194 0.000 0.999 143 Y HN -0.001 nan 8.280 nan 0.000 0.541 144 G N 0.776 109.124 108.800 -0.754 0.000 2.404 144 G HA2 -0.171 3.796 3.960 0.012 0.000 0.215 144 G HA3 -0.171 3.796 3.960 0.012 0.000 0.215 144 G C 1.852 176.634 174.900 -0.198 0.000 1.174 144 G CA 1.122 45.870 45.100 -0.587 0.000 0.780 144 G HN 0.648 nan 8.290 nan 0.000 0.537 145 A N 0.464 123.140 122.820 -0.240 0.000 1.883 145 A HA 0.056 4.383 4.320 0.012 0.000 0.217 145 A C 2.181 179.535 177.584 -0.385 0.000 1.186 145 A CA 1.455 53.194 52.037 -0.497 0.000 0.624 145 A CB -0.630 18.035 19.000 -0.558 0.000 0.822 145 A HN 0.284 nan 8.150 nan 0.000 0.444 146 F N -0.138 119.727 119.950 -0.141 0.000 2.171 146 F HA -0.128 4.406 4.527 0.011 0.000 0.300 146 F C 2.132 178.143 175.800 0.352 0.000 1.090 146 F CA 1.462 59.577 58.000 0.193 0.000 1.293 146 F CB -0.351 38.743 39.000 0.156 0.000 1.013 146 F HN 0.109 nan 8.300 nan 0.000 0.486 147 L N -0.388 121.058 121.223 0.372 0.000 2.017 147 L HA -0.231 4.116 4.340 0.012 0.000 0.208 147 L C 2.527 179.428 176.870 0.051 0.000 1.073 147 L CA 1.786 56.734 54.840 0.181 0.000 0.745 147 L CB -0.653 41.409 42.059 0.006 0.000 0.894 147 L HN 0.155 nan 8.230 nan 0.000 0.432 148 E N 0.341 120.541 120.200 0.001 0.000 2.051 148 E HA -0.295 4.062 4.350 0.012 0.000 0.192 148 E C 2.163 178.824 176.600 0.101 0.000 0.991 148 E CA 1.289 57.656 56.400 -0.055 0.000 0.799 148 E CB 0.139 29.686 29.700 -0.254 0.000 0.748 148 E HN 0.119 nan 8.360 nan 0.000 0.449 149 K N 0.899 121.387 120.400 0.147 0.000 2.032 149 K HA -0.137 4.190 4.320 0.012 0.000 0.209 149 K C 1.841 178.540 176.600 0.166 0.000 1.048 149 K CA 1.701 58.085 56.287 0.161 0.000 0.927 149 K CB -0.685 31.785 32.500 -0.050 0.000 0.712 149 K HN 0.199 nan 8.250 nan 0.000 0.441 150 A N -0.063 122.933 122.820 0.293 0.000 1.908 150 A HA -0.141 4.186 4.320 0.012 0.000 0.218 150 A C 2.347 179.999 177.584 0.113 0.000 1.181 150 A CA 2.048 54.229 52.037 0.240 0.000 0.627 150 A CB -0.784 18.181 19.000 -0.057 0.000 0.818 150 A HN 0.146 nan 8.150 nan 0.000 0.445 151 V N -0.207 119.748 119.914 0.069 0.000 2.379 151 V HA -0.210 3.917 4.120 0.012 0.000 0.245 151 V C 2.527 178.728 176.094 0.179 0.000 1.044 151 V CA 2.024 64.362 62.300 0.064 0.000 1.036 151 V CB -0.782 31.002 31.823 -0.066 0.000 0.664 151 V HN 0.523 nan 8.190 nan 0.000 0.453 152 R N -0.242 120.389 120.500 0.218 0.000 2.189 152 R HA 0.017 4.364 4.340 0.012 0.000 0.223 152 R C 1.783 178.154 176.300 0.119 0.000 1.092 152 R CA 0.934 57.137 56.100 0.172 0.000 0.989 152 R CB -0.191 30.186 30.300 0.129 0.000 0.876 152 R HN 0.422 nan 8.270 nan 0.000 0.457 153 L N 0.753 122.066 121.223 0.150 0.000 2.628 153 L HA 0.145 4.492 4.340 0.012 0.000 0.229 153 L C -0.143 176.886 176.870 0.264 0.000 1.137 153 L CA -0.348 54.611 54.840 0.198 0.000 0.909 153 L CB 0.205 42.429 42.059 0.275 0.000 1.137 153 L HN 0.048 nan 8.230 nan 0.000 0.470 154 L N 0.646 121.991 121.223 0.203 0.000 2.307 154 L HA 0.298 4.645 4.340 0.012 0.000 0.282 154 L C 0.308 177.259 176.870 0.135 0.000 1.051 154 L CA -0.168 54.790 54.840 0.196 0.000 0.804 154 L CB 1.186 43.366 42.059 0.201 0.000 1.197 154 L HN -0.046 nan 8.230 nan 0.000 0.431 155 K N 4.568 125.031 120.400 0.105 0.000 2.319 155 K HA 0.196 4.523 4.320 0.012 0.000 0.265 155 K C -2.236 174.395 176.600 0.052 0.000 1.000 155 K CA -1.363 54.956 56.287 0.054 0.000 0.943 155 K CB 0.053 32.570 32.500 0.030 0.000 0.950 155 K HN 0.405 nan 8.250 nan 0.000 0.485 156 P HA -0.126 nan 4.420 nan 0.000 0.263 156 P C 0.558 177.861 177.300 0.005 0.000 1.175 156 P CA 1.100 64.211 63.100 0.018 0.000 0.761 156 P CB 0.409 32.114 31.700 0.008 0.000 0.794 157 G N 1.847 110.638 108.800 -0.016 0.000 2.212 157 G HA2 -0.214 3.753 3.960 0.012 0.000 0.266 157 G HA3 -0.214 3.753 3.960 0.012 0.000 0.266 157 G C 0.700 175.587 174.900 -0.022 0.000 0.978 157 G CA 0.012 45.096 45.100 -0.028 0.000 0.632 157 G HN 0.905 nan 8.290 nan 0.000 0.537 158 G N -0.908 107.896 108.800 0.007 0.000 2.594 158 G HA2 0.544 4.511 3.960 0.012 0.000 0.243 158 G HA3 0.544 4.511 3.960 0.012 0.000 0.243 158 G C -0.134 174.775 174.900 0.016 0.000 1.229 158 G CA 0.415 45.534 45.100 0.031 0.000 0.843 158 G HN 1.021 nan 8.290 nan 0.000 0.578 159 V N 1.885 121.808 119.914 0.015 0.000 2.495 159 V HA 0.450 4.577 4.120 0.012 0.000 0.298 159 V C -0.310 175.789 176.094 0.008 0.000 1.031 159 V CA -0.738 61.562 62.300 0.000 0.000 0.871 159 V CB 1.465 33.271 31.823 -0.028 0.000 0.988 159 V HN 0.687 nan 8.190 nan 0.000 0.432 160 L N 6.480 127.729 121.223 0.043 0.000 2.322 160 L HA 0.786 5.133 4.340 0.012 0.000 0.281 160 L C -0.715 176.106 176.870 -0.082 0.000 1.014 160 L CA -0.027 54.764 54.840 -0.082 0.000 0.815 160 L CB 1.869 43.858 42.059 -0.115 0.000 1.247 160 L HN 0.432 nan 8.230 nan 0.000 0.421 161 V N 5.760 125.604 119.914 -0.117 0.000 2.380 161 V HA 0.508 4.635 4.120 0.012 0.000 0.286 161 V C -0.719 175.448 176.094 0.123 0.000 1.015 161 V CA -0.420 61.867 62.300 -0.023 0.000 0.834 161 V CB 0.840 32.644 31.823 -0.033 0.000 1.009 161 V HN 0.524 nan 8.190 nan 0.000 0.428 162 F N 2.807 122.711 119.950 -0.076 0.000 2.561 162 F HA 0.678 5.213 4.527 0.012 0.000 0.321 162 F C 0.040 175.819 175.800 -0.035 0.000 1.065 162 F CA -1.579 56.355 58.000 -0.109 0.000 0.934 162 F CB 2.247 41.193 39.000 -0.090 0.000 1.215 162 F HN 0.263 nan 8.300 nan 0.000 0.471 163 V N 5.262 125.245 119.914 0.115 0.000 2.398 163 V HA 0.815 4.942 4.120 0.012 0.000 0.286 163 V C -1.124 175.017 176.094 0.079 0.000 1.026 163 V CA -0.363 62.025 62.300 0.146 0.000 0.868 163 V CB 1.237 33.208 31.823 0.247 0.000 0.982 163 V HN 0.610 nan 8.190 nan 0.000 0.443 164 V N 4.336 124.209 119.914 -0.069 0.000 3.159 164 V HA 0.783 4.910 4.120 0.012 0.000 0.308 164 V C -2.903 172.790 176.094 -0.668 0.000 1.190 164 V CA -2.712 59.239 62.300 -0.582 0.000 1.037 164 V CB 1.849 33.320 31.823 -0.587 0.000 1.060 164 V HN 0.658 nan 8.190 nan 0.000 0.437 165 P HA 0.260 nan 4.420 nan 0.000 0.269 165 P C 0.565 177.659 177.300 -0.343 0.000 1.217 165 P CA 0.548 63.243 63.100 -0.675 0.000 0.783 165 P CB 0.711 31.960 31.700 -0.751 0.000 0.898 166 A N 1.549 124.236 122.820 -0.222 0.000 2.168 166 A HA -0.105 4.222 4.320 0.012 0.000 0.215 166 A C 1.924 179.248 177.584 -0.434 0.000 1.152 166 A CA 1.775 53.601 52.037 -0.351 0.000 0.716 166 A CB -1.720 17.168 19.000 -0.186 0.000 0.794 166 A HN 0.640 nan 8.150 nan 0.000 0.465 167 T N -1.903 112.543 114.554 -0.181 0.000 2.803 167 T HA -0.230 4.127 4.350 0.012 0.000 0.269 167 T C 1.808 176.424 174.700 -0.139 0.000 1.052 167 T CA 1.393 63.461 62.100 -0.054 0.000 1.136 167 T CB -0.791 68.141 68.868 0.105 0.000 0.864 167 T HN 0.859 nan 8.240 nan 0.000 0.467 168 W N 2.113 123.140 121.300 -0.454 0.000 2.421 168 W HA 0.049 4.715 4.660 0.011 0.000 0.270 168 W C 1.358 177.819 176.519 -0.097 0.000 1.233 168 W CA 0.055 57.096 57.345 -0.507 0.000 1.226 168 W CB -1.058 28.005 29.460 -0.662 0.000 1.121 168 W HN 0.261 nan 8.180 nan 0.000 0.579 169 L N 1.481 122.170 121.223 -0.889 0.000 2.131 169 L HA -0.193 4.154 4.340 0.012 0.000 0.210 169 L C 2.407 179.141 176.870 -0.227 0.000 1.092 169 L CA 2.044 56.393 54.840 -0.818 0.000 0.759 169 L CB -0.979 40.404 42.059 -1.127 0.000 0.903 169 L HN 0.078 nan 8.230 nan 0.000 0.435 170 V N -5.001 114.876 119.914 -0.062 0.000 3.473 170 V HA 0.241 4.368 4.120 0.012 0.000 0.253 170 V C 1.030 177.200 176.094 0.127 0.000 1.340 170 V CA -0.358 61.994 62.300 0.086 0.000 1.103 170 V CB 0.115 32.032 31.823 0.157 0.000 0.881 170 V HN 0.044 nan 8.190 nan 0.000 0.451 171 L N 1.266 122.610 121.223 0.202 0.000 2.417 171 L HA 0.388 4.735 4.340 0.012 0.000 0.268 171 L C 1.701 178.714 176.870 0.239 0.000 1.158 171 L CA 0.044 55.032 54.840 0.246 0.000 0.819 171 L CB 1.030 43.310 42.059 0.369 0.000 1.112 171 L HN 0.161 nan 8.230 nan 0.000 0.458 172 E N 0.885 121.158 120.200 0.122 0.000 2.208 172 E HA -0.166 4.191 4.350 0.012 0.000 0.193 172 E C 1.238 177.842 176.600 0.006 0.000 0.988 172 E CA 1.009 57.447 56.400 0.064 0.000 0.828 172 E CB 0.109 29.822 29.700 0.022 0.000 0.763 172 E HN 0.577 nan 8.360 nan 0.000 0.478 173 D N -1.012 119.338 120.400 -0.083 0.000 2.221 173 D HA -0.151 4.496 4.640 0.012 0.000 0.204 173 D C 0.347 176.418 176.300 -0.382 0.000 0.982 173 D CA 0.891 54.692 54.000 -0.330 0.000 0.857 173 D CB -0.050 40.389 40.800 -0.603 0.000 0.934 173 D HN 0.273 nan 8.370 nan 0.000 0.475 174 F N -0.905 119.130 119.950 0.141 0.000 2.647 174 F HA 0.437 4.971 4.527 0.012 0.000 0.300 174 F C 1.800 177.712 175.800 0.187 0.000 1.106 174 F CA -0.428 57.699 58.000 0.212 0.000 1.313 174 F CB -0.071 39.072 39.000 0.238 0.000 1.007 174 F HN -0.146 nan 8.300 nan 0.000 0.536 175 A N 0.499 123.445 122.820 0.210 0.000 1.902 175 A HA -0.105 4.222 4.320 0.012 0.000 0.217 175 A C 2.145 179.799 177.584 0.117 0.000 1.181 175 A CA 1.453 53.580 52.037 0.151 0.000 0.623 175 A CB -0.684 18.363 19.000 0.078 0.000 0.818 175 A HN 0.440 nan 8.150 nan 0.000 0.443 176 L N -1.085 120.184 121.223 0.076 0.000 2.093 176 L HA -0.144 4.203 4.340 0.012 0.000 0.208 176 L C 2.532 179.481 176.870 0.132 0.000 1.085 176 L CA 1.021 55.894 54.840 0.056 0.000 0.755 176 L CB -0.588 41.453 42.059 -0.030 0.000 0.904 176 L HN 0.455 nan 8.230 nan 0.000 0.435 177 L N 0.061 121.405 121.223 0.201 0.000 2.046 177 L HA -0.191 4.156 4.340 0.012 0.000 0.208 177 L C 2.761 179.815 176.870 0.306 0.000 1.077 177 L CA 1.714 56.715 54.840 0.268 0.000 0.747 177 L CB -0.453 41.815 42.059 0.349 0.000 0.896 177 L HN 0.080 nan 8.230 nan 0.000 0.432 178 R N -0.468 120.231 120.500 0.332 0.000 2.081 178 R HA -0.154 4.193 4.340 0.012 0.000 0.235 178 R C 2.161 178.411 176.300 -0.084 0.000 1.131 178 R CA 1.750 58.031 56.100 0.302 0.000 0.960 178 R CB -0.380 30.143 30.300 0.371 0.000 0.856 178 R HN 0.536 nan 8.270 nan 0.000 0.436 179 E N 0.060 120.234 120.200 -0.043 0.000 2.051 179 E HA -0.214 4.143 4.350 0.012 0.000 0.192 179 E C 1.696 178.288 176.600 -0.015 0.000 0.991 179 E CA 1.281 57.618 56.400 -0.105 0.000 0.799 179 E CB -0.223 29.460 29.700 -0.028 0.000 0.748 179 E HN 0.198 nan 8.360 nan 0.000 0.449 180 F N 1.634 121.557 119.950 -0.045 0.000 2.043 180 F HA -0.250 4.285 4.527 0.013 0.000 0.297 180 F C 1.946 177.747 175.800 0.002 0.000 1.121 180 F CA 1.554 59.545 58.000 -0.016 0.000 1.199 180 F CB -0.318 38.679 39.000 -0.006 0.000 0.968 180 F HN -0.082 nan 8.300 nan 0.000 0.478 181 L N 0.044 121.291 121.223 0.040 0.000 2.042 181 L HA -0.245 4.102 4.340 0.012 0.000 0.210 181 L C 2.776 179.760 176.870 0.189 0.000 1.076 181 L CA 1.350 56.215 54.840 0.041 0.000 0.749 181 L CB -1.305 40.917 42.059 0.271 0.000 0.893 181 L HN 0.295 nan 8.230 nan 0.000 0.432 182 A N 0.732 123.548 122.820 -0.007 0.000 2.015 182 A HA -0.194 4.133 4.320 0.012 0.000 0.219 182 A C 2.340 179.926 177.584 0.004 0.000 1.163 182 A CA 1.694 53.695 52.037 -0.061 0.000 0.646 182 A CB -0.489 18.110 19.000 -0.667 0.000 0.806 182 A HN 0.577 nan 8.150 nan 0.000 0.448 183 R N -1.428 119.037 120.500 -0.058 0.000 2.254 183 R HA 0.158 4.505 4.340 0.012 0.000 0.195 183 R C 0.954 177.225 176.300 -0.049 0.000 0.957 183 R CA 0.808 56.880 56.100 -0.048 0.000 1.024 183 R CB -0.007 30.256 30.300 -0.061 0.000 0.952 183 R HN 0.242 nan 8.270 nan 0.000 0.484 184 E N 0.713 120.870 120.200 -0.072 0.000 2.400 184 E HA 0.195 4.552 4.350 0.012 0.000 0.195 184 E C 0.655 177.366 176.600 0.185 0.000 1.012 184 E CA 0.940 57.324 56.400 -0.028 0.000 0.875 184 E CB 1.237 30.748 29.700 -0.315 0.000 0.859 184 E HN 0.543 nan 8.360 nan 0.000 0.498 185 G N 0.894 109.801 108.800 0.178 0.000 2.392 185 G HA2 0.167 4.134 3.960 0.012 0.000 0.260 185 G HA3 0.167 4.134 3.960 0.012 0.000 0.260 185 G C -1.461 173.407 174.900 -0.054 0.000 1.226 185 G CA -0.566 44.466 45.100 -0.115 0.000 0.913 185 G HN 0.046 nan 8.290 nan 0.000 0.483 186 K N -0.549 119.699 120.400 -0.254 0.000 2.207 186 K HA 0.794 5.121 4.320 0.012 0.000 0.255 186 K C -1.273 175.324 176.600 -0.005 0.000 0.941 186 K CA -0.598 55.666 56.287 -0.039 0.000 0.825 186 K CB 2.168 34.648 32.500 -0.034 0.000 1.119 186 K HN 0.379 nan 8.250 nan 0.000 0.430 187 T N 1.300 115.966 114.554 0.187 0.000 2.848 187 T HA 0.313 4.670 4.350 0.012 0.000 0.285 187 T C -0.948 173.845 174.700 0.155 0.000 0.995 187 T CA -0.794 61.462 62.100 0.260 0.000 0.970 187 T CB 1.580 70.682 68.868 0.391 0.000 0.976 187 T HN 0.554 nan 8.240 nan 0.000 0.441 188 S N 2.020 117.830 115.700 0.182 0.000 2.478 188 S HA 0.624 5.101 4.470 0.012 0.000 0.312 188 S C -0.334 174.337 174.600 0.119 0.000 1.094 188 S CA -0.687 57.599 58.200 0.144 0.000 1.081 188 S CB 1.213 64.500 63.200 0.145 0.000 1.007 188 S HN 0.511 nan 8.310 nan 0.000 0.475 189 V N 4.231 124.167 119.914 0.037 0.000 2.417 189 V HA 0.441 4.568 4.120 0.012 0.000 0.291 189 V C -1.469 174.640 176.094 0.026 0.000 1.024 189 V CA -0.641 61.712 62.300 0.090 0.000 0.861 189 V CB 0.860 32.663 31.823 -0.032 0.000 0.985 189 V HN 0.837 nan 8.190 nan 0.000 0.436 190 Y N 3.920 124.375 120.300 0.259 0.000 2.345 190 Y HA 0.419 4.975 4.550 0.010 0.000 0.331 190 Y C -0.251 175.795 175.900 0.244 0.000 0.959 190 Y CA -0.901 57.386 58.100 0.313 0.000 1.204 190 Y CB 1.040 39.690 38.460 0.316 0.000 1.135 190 Y HN 0.675 nan 8.280 nan 0.000 0.477 191 Y N 3.987 124.473 120.300 0.310 0.000 2.442 191 Y HA 0.207 4.764 4.550 0.011 0.000 0.330 191 Y C 0.065 176.012 175.900 0.079 0.000 1.129 191 Y CA 0.145 58.374 58.100 0.214 0.000 1.365 191 Y CB 0.618 39.291 38.460 0.355 0.000 1.233 191 Y HN 0.730 nan 8.280 nan 0.000 0.529 192 L N 4.918 125.757 121.223 -0.639 0.000 2.547 192 L HA 0.351 4.698 4.340 0.012 0.000 0.218 192 L C 1.400 177.785 176.870 -0.809 0.000 1.048 192 L CA 0.410 54.855 54.840 -0.660 0.000 0.859 192 L CB -0.388 41.305 42.059 -0.610 0.000 1.128 192 L HN 1.024 nan 8.230 nan 0.000 0.483 193 G N 1.109 109.227 108.800 -1.137 0.000 2.512 193 G HA2 -0.279 3.688 3.960 0.012 0.000 0.240 193 G HA3 -0.279 3.688 3.960 0.012 0.000 0.240 193 G C -0.250 174.529 174.900 -0.202 0.000 1.246 193 G CA -0.351 44.379 45.100 -0.617 0.000 0.919 193 G HN 0.280 nan 8.290 nan 0.000 0.577 194 E N 0.997 121.163 120.200 -0.057 0.000 1.814 194 E HA 0.355 4.712 4.350 0.012 0.000 0.264 194 E C 1.392 178.001 176.600 0.016 0.000 1.179 194 E CA 0.282 56.697 56.400 0.025 0.000 0.972 194 E CB 0.626 30.356 29.700 0.049 0.000 1.077 194 E HN 0.905 nan 8.360 nan 0.000 0.417 195 V N -0.167 119.740 119.914 -0.013 0.000 3.661 195 V HA 0.246 4.373 4.120 0.012 0.000 0.271 195 V C 0.308 176.286 176.094 -0.192 0.000 1.315 195 V CA -0.107 62.128 62.300 -0.109 0.000 1.072 195 V CB -0.266 31.431 31.823 -0.209 0.000 0.830 195 V HN 0.249 nan 8.190 nan 0.000 0.443 196 F N 2.913 122.876 119.950 0.022 0.000 2.404 196 F HA 0.646 5.181 4.527 0.012 0.000 0.358 196 F C -2.131 173.676 175.800 0.011 0.000 1.120 196 F CA -2.663 55.347 58.000 0.017 0.000 1.144 196 F CB 0.576 39.583 39.000 0.012 0.000 1.133 196 F HN -0.008 nan 8.300 nan 0.000 0.495 197 P HA -0.026 nan 4.420 nan 0.000 0.267 197 P C -0.591 176.761 177.300 0.087 0.000 1.200 197 P CA -0.024 63.127 63.100 0.085 0.000 0.772 197 P CB 0.350 32.081 31.700 0.052 0.000 0.855 198 Q N -0.187 119.647 119.800 0.057 0.000 2.416 198 Q HA -0.302 4.046 4.340 0.012 0.000 0.319 198 Q C -0.710 175.318 176.000 0.047 0.000 1.318 198 Q CA 1.223 57.051 55.803 0.042 0.000 0.915 198 Q CB -2.019 26.736 28.738 0.029 0.000 1.184 198 Q HN 0.517 nan 8.270 nan 0.000 0.444 199 K N 0.676 121.115 120.400 0.066 0.000 2.587 199 K HA 0.290 4.617 4.320 0.012 0.000 0.256 199 K C -1.391 175.253 176.600 0.074 0.000 0.974 199 K CA -0.616 55.706 56.287 0.059 0.000 0.855 199 K CB 1.296 33.837 32.500 0.067 0.000 1.292 199 K HN 0.216 nan 8.250 nan 0.000 0.444 200 K N 3.296 123.724 120.400 0.047 0.000 2.229 200 K HA 0.314 4.641 4.320 0.012 0.000 0.247 200 K C -1.066 175.565 176.600 0.052 0.000 1.117 200 K CA -0.655 55.660 56.287 0.047 0.000 1.036 200 K CB 1.422 33.938 32.500 0.028 0.000 1.654 200 K HN 0.215 nan 8.250 nan 0.000 0.405 201 V N 0.977 120.938 119.914 0.078 0.000 2.752 201 V HA 0.214 4.341 4.120 0.012 0.000 0.302 201 V C -1.179 174.970 176.094 0.091 0.000 1.133 201 V CA -0.578 61.765 62.300 0.071 0.000 0.919 201 V CB 2.145 34.003 31.823 0.058 0.000 1.026 201 V HN 0.605 nan 8.190 nan 0.000 0.429 202 S N 5.703 121.442 115.700 0.065 0.000 2.465 202 S HA 0.804 5.281 4.470 0.012 0.000 0.279 202 S C 0.082 174.682 174.600 0.000 0.000 1.201 202 S CA 0.291 58.526 58.200 0.059 0.000 1.053 202 S CB 0.599 63.898 63.200 0.166 0.000 0.953 202 S HN 1.617 nan 8.310 nan 0.000 0.488 203 A N 4.140 126.930 122.820 -0.050 0.000 2.320 203 A HA 0.839 5.166 4.320 0.012 0.000 0.334 203 A C -0.120 177.391 177.584 -0.122 0.000 1.147 203 A CA -0.649 51.361 52.037 -0.045 0.000 0.820 203 A CB 1.207 20.284 19.000 0.128 0.000 1.218 203 A HN 1.431 nan 8.150 nan 0.000 0.482 204 V N -0.806 119.085 119.914 -0.038 0.000 3.001 204 V HA 0.846 4.973 4.120 0.012 0.000 0.314 204 V C -0.549 175.626 176.094 0.136 0.000 1.099 204 V CA -0.794 61.535 62.300 0.049 0.000 0.989 204 V CB 1.420 33.297 31.823 0.089 0.000 1.040 204 V HN 0.676 nan 8.190 nan 0.000 0.434 205 V N 3.560 123.607 119.914 0.222 0.000 2.472 205 V HA 0.506 4.633 4.120 0.012 0.000 0.290 205 V C -0.042 176.265 176.094 0.354 0.000 1.037 205 V CA -0.369 62.079 62.300 0.248 0.000 0.908 205 V CB 1.511 33.445 31.823 0.185 0.000 0.985 205 V HN 0.888 nan 8.190 nan 0.000 0.454 206 I N 5.537 126.281 120.570 0.290 0.000 2.339 206 I HA 0.526 4.703 4.170 0.012 0.000 0.290 206 I C 0.042 176.288 176.117 0.215 0.000 0.994 206 I CA -0.559 60.919 61.300 0.297 0.000 1.191 206 I CB 0.645 38.778 38.000 0.222 0.000 1.343 206 I HN 0.612 nan 8.210 nan 0.000 0.458 207 R N 7.875 128.532 120.500 0.262 0.000 2.239 207 R HA 0.323 4.670 4.340 0.012 0.000 0.332 207 R C -1.914 174.514 176.300 0.213 0.000 0.988 207 R CA -0.524 55.682 56.100 0.176 0.000 0.859 207 R CB 0.971 31.369 30.300 0.164 0.000 1.148 207 R HN 0.632 nan 8.270 nan 0.000 0.482 208 F N 3.157 123.119 119.950 0.019 0.000 2.469 208 F HA 0.329 4.864 4.527 0.014 0.000 0.332 208 F C -0.788 175.014 175.800 0.004 0.000 1.103 208 F CA -0.553 57.462 58.000 0.024 0.000 0.979 208 F CB 1.780 40.776 39.000 -0.006 0.000 1.137 208 F HN 0.447 nan 8.300 nan 0.000 0.463 209 Q N 5.537 124.887 119.800 -0.749 0.000 2.331 209 Q HA 0.252 4.599 4.340 0.012 0.000 0.267 209 Q C -0.720 174.708 176.000 -0.953 0.000 1.006 209 Q CA -0.846 54.603 55.803 -0.591 0.000 0.818 209 Q CB 1.681 30.255 28.738 -0.273 0.000 1.276 209 Q HN 0.776 nan 8.270 nan 0.000 0.450 210 K N 2.500 122.598 120.400 -0.502 0.000 3.233 210 K HA 0.103 4.430 4.320 0.012 0.000 0.283 210 K C -1.196 175.313 176.600 -0.152 0.000 1.209 210 K CA 0.139 56.287 56.287 -0.232 0.000 1.197 210 K CB -0.302 32.262 32.500 0.107 0.000 1.431 210 K HN 0.636 nan 8.250 nan 0.000 0.326 211 S N -1.670 113.899 115.700 -0.219 0.000 2.588 211 S HA 0.721 5.198 4.470 0.012 0.000 0.269 211 S C 0.154 174.687 174.600 -0.110 0.000 1.157 211 S CA -0.557 57.575 58.200 -0.113 0.000 0.824 211 S CB 1.456 64.611 63.200 -0.075 0.000 1.126 211 S HN 0.466 nan 8.310 nan 0.000 0.464 212 G N 1.231 110.001 108.800 -0.051 0.000 2.569 212 G HA2 0.026 3.993 3.960 0.012 0.000 0.259 212 G HA3 0.026 3.993 3.960 0.012 0.000 0.259 212 G C -0.588 174.311 174.900 -0.002 0.000 1.263 212 G CA 0.535 45.622 45.100 -0.023 0.000 0.928 212 G HN 1.836 nan 8.290 nan 0.000 0.572 213 K N -1.389 119.025 120.400 0.024 0.000 2.615 213 K HA 0.708 5.035 4.320 0.012 0.000 0.291 213 K C 0.043 176.708 176.600 0.108 0.000 1.017 213 K CA 0.011 56.346 56.287 0.080 0.000 0.882 213 K CB 1.393 33.948 32.500 0.091 0.000 1.522 213 K HN 2.816 nan 8.250 nan 0.000 0.412 214 G N -0.196 108.729 108.800 0.208 0.000 2.555 214 G HA2 0.178 4.145 3.960 0.012 0.000 0.686 214 G HA3 0.178 4.145 3.960 0.012 0.000 0.686 214 G C -2.107 172.949 174.900 0.260 0.000 1.275 214 G CA -0.464 44.774 45.100 0.230 0.000 0.871 214 G HN 0.774 nan 8.290 nan 0.000 0.603 215 L N 0.064 121.389 121.223 0.170 0.000 2.362 215 L HA 0.896 5.244 4.340 0.012 0.000 0.271 215 L C 0.055 176.908 176.870 -0.027 0.000 1.002 215 L CA -0.467 54.330 54.840 -0.072 0.000 0.818 215 L CB 2.344 44.027 42.059 -0.627 0.000 1.298 215 L HN 0.847 nan 8.230 nan 0.000 0.420 216 S N 4.798 120.481 115.700 -0.028 0.000 2.519 216 S HA 0.657 5.134 4.470 0.012 0.000 0.309 216 S C -1.097 173.453 174.600 -0.084 0.000 1.100 216 S CA -0.401 57.762 58.200 -0.063 0.000 1.059 216 S CB 1.401 64.654 63.200 0.088 0.000 1.008 216 S HN 0.597 nan 8.310 nan 0.000 0.478 217 L N 3.976 125.084 121.223 -0.192 0.000 2.282 217 L HA 0.726 5.073 4.340 0.012 0.000 0.288 217 L C -1.861 174.921 176.870 -0.147 0.000 1.033 217 L CA -0.200 54.546 54.840 -0.158 0.000 0.807 217 L CB 0.383 42.292 42.059 -0.250 0.000 1.209 217 L HN 0.688 nan 8.230 nan 0.000 0.423 218 W N 3.677 124.950 121.300 -0.047 0.000 2.736 218 W HA 0.451 5.115 4.660 0.007 0.000 0.335 218 W C -0.056 176.684 176.519 0.368 0.000 1.059 218 W CA -0.521 56.900 57.345 0.127 0.000 1.226 218 W CB 1.147 30.545 29.460 -0.103 0.000 1.416 218 W HN 0.430 nan 8.180 nan 0.000 0.505 219 D N 0.580 121.384 120.400 0.673 0.000 2.387 219 D HA 0.496 5.143 4.640 0.012 0.000 0.251 219 D C -0.153 176.435 176.300 0.481 0.000 1.141 219 D CA 0.261 54.577 54.000 0.526 0.000 0.987 219 D CB 1.386 42.437 40.800 0.418 0.000 1.116 219 D HN 0.346 nan 8.370 nan 0.000 0.491 220 T N -1.957 112.803 114.554 0.343 0.000 2.906 220 T HA 0.579 4.936 4.350 0.012 0.000 0.295 220 T C -0.698 174.125 174.700 0.206 0.000 1.061 220 T CA -1.018 61.223 62.100 0.235 0.000 1.000 220 T CB 1.665 70.560 68.868 0.045 0.000 1.103 220 T HN 0.419 nan 8.240 nan 0.000 0.486 221 Q N 0.951 120.852 119.800 0.168 0.000 2.337 221 Q HA 0.532 4.879 4.340 0.012 0.000 0.266 221 Q C -0.954 175.086 176.000 0.067 0.000 1.023 221 Q CA -0.800 55.075 55.803 0.120 0.000 0.829 221 Q CB 1.743 30.531 28.738 0.084 0.000 1.306 221 Q HN 0.693 nan 8.270 nan 0.000 0.449 222 E N 1.578 121.777 120.200 -0.002 0.000 2.360 222 E HA 0.162 4.519 4.350 0.012 0.000 0.269 222 E C -0.509 175.953 176.600 -0.229 0.000 1.022 222 E CA 0.064 56.306 56.400 -0.263 0.000 0.887 222 E CB 0.987 30.541 29.700 -0.244 0.000 0.990 222 E HN 0.751 nan 8.360 nan 0.000 0.426 223 S N 1.214 116.721 115.700 -0.321 0.000 2.786 223 S HA 0.127 4.604 4.470 0.012 0.000 0.307 223 S C 1.081 175.551 174.600 -0.216 0.000 1.121 223 S CA -0.763 57.317 58.200 -0.200 0.000 0.975 223 S CB 1.121 64.235 63.200 -0.144 0.000 1.220 223 S HN 0.700 nan 8.310 nan 0.000 0.550 224 E N 0.531 120.644 120.200 -0.143 0.000 2.153 224 E HA -0.157 4.200 4.350 0.012 0.000 0.194 224 E C 1.392 177.905 176.600 -0.146 0.000 0.988 224 E CA 1.676 57.999 56.400 -0.127 0.000 0.811 224 E CB -0.356 29.293 29.700 -0.085 0.000 0.746 224 E HN 0.653 nan 8.360 nan 0.000 0.466 225 S N -0.997 114.613 115.700 -0.151 0.000 2.575 225 S HA 0.431 4.908 4.470 0.012 0.000 0.230 225 S C 0.872 175.379 174.600 -0.155 0.000 1.062 225 S CA -0.122 58.002 58.200 -0.127 0.000 0.913 225 S CB 1.255 64.409 63.200 -0.078 0.000 0.837 225 S HN 0.437 nan 8.310 nan 0.000 0.487 226 G N 0.421 109.082 108.800 -0.231 0.000 3.008 226 G HA2 0.625 4.592 3.960 0.012 0.000 0.148 226 G HA3 0.625 4.592 3.960 0.012 0.000 0.148 226 G C -1.852 172.681 174.900 -0.611 0.000 1.184 226 G CA -0.720 44.237 45.100 -0.239 0.000 1.087 226 G HN 0.211 nan 8.290 nan 0.000 0.602 227 F N 0.306 120.130 119.950 -0.211 0.000 2.578 227 F HA 0.580 5.114 4.527 0.010 0.000 0.311 227 F C -0.157 175.458 175.800 -0.309 0.000 1.094 227 F CA -0.632 57.116 58.000 -0.420 0.000 0.923 227 F CB 2.872 41.304 39.000 -0.946 0.000 1.230 227 F HN 0.179 nan 8.300 nan 0.000 0.450 228 T N 4.546 119.100 114.554 -0.000 0.000 2.753 228 T HA 0.351 4.708 4.350 0.012 0.000 0.297 228 T C -2.734 172.060 174.700 0.157 0.000 0.981 228 T CA -1.486 60.666 62.100 0.087 0.000 0.956 228 T CB 0.940 69.860 68.868 0.086 0.000 0.936 228 T HN 0.131 nan 8.240 nan 0.000 0.463 229 P HA 0.363 nan 4.420 nan 0.000 0.281 229 P C -0.892 176.770 177.300 0.604 0.000 1.252 229 P CA -0.554 62.827 63.100 0.467 0.000 0.778 229 P CB 0.719 32.705 31.700 0.477 0.000 0.895 230 I N 4.191 125.150 120.570 0.648 0.000 2.410 230 I HA 0.219 4.396 4.170 0.012 0.000 0.286 230 I C 0.363 176.746 176.117 0.444 0.000 1.009 230 I CA -1.254 60.340 61.300 0.491 0.000 1.111 230 I CB 1.336 39.524 38.000 0.314 0.000 1.262 230 I HN 0.245 nan 8.210 nan 0.000 0.443 231 L N 6.724 127.977 121.223 0.050 0.000 2.462 231 L HA 0.035 4.382 4.340 0.012 0.000 0.272 231 L C 0.595 177.350 176.870 -0.192 0.000 1.166 231 L CA 0.823 55.299 54.840 -0.607 0.000 0.880 231 L CB 0.366 41.840 42.059 -0.975 0.000 1.142 231 L HN 0.676 nan 8.230 nan 0.000 0.473 232 W N 5.745 126.881 121.300 -0.274 0.000 2.601 232 W HA 0.438 5.105 4.660 0.012 0.000 0.292 232 W C -0.118 176.287 176.519 -0.189 0.000 1.153 232 W CA 0.798 58.089 57.345 -0.090 0.000 1.448 232 W CB 0.418 29.972 29.460 0.156 0.000 1.113 232 W HN 0.639 nan 8.180 nan 0.000 0.548 233 A N 0.678 123.477 122.820 -0.036 0.000 2.608 233 A HA 0.491 4.818 4.320 0.012 0.000 0.292 233 A C -1.506 175.865 177.584 -0.356 0.000 1.066 233 A CA -0.631 51.284 52.037 -0.202 0.000 0.676 233 A CB 1.274 20.249 19.000 -0.041 0.000 1.277 233 A HN 0.122 nan 8.150 nan 0.000 0.413 234 E N 0.196 120.084 120.200 -0.520 0.000 2.248 234 E HA 0.513 4.870 4.350 0.012 0.000 0.267 234 E C -1.974 174.251 176.600 -0.625 0.000 0.877 234 E CA -0.324 55.821 56.400 -0.426 0.000 0.759 234 E CB 2.138 31.668 29.700 -0.283 0.000 1.182 234 E HN 0.541 nan 8.360 nan 0.000 0.418 235 Y N 1.581 121.831 120.300 -0.083 0.000 2.662 235 Y HA 0.205 4.762 4.550 0.013 0.000 0.358 235 Y C -1.712 174.195 175.900 0.012 0.000 1.041 235 Y CA -1.962 56.135 58.100 -0.005 0.000 1.184 235 Y CB 1.023 39.502 38.460 0.032 0.000 1.114 235 Y HN 0.419 nan 8.280 nan 0.000 0.650 236 P HA -0.182 nan 4.420 nan 0.000 0.223 236 P C 0.459 177.636 177.300 -0.205 0.000 1.144 236 P CA 1.736 64.728 63.100 -0.182 0.000 0.783 236 P CB 0.408 31.864 31.700 -0.407 0.000 0.771 237 H N -3.728 115.471 119.070 0.216 0.000 2.674 237 H HA 0.105 4.668 4.556 0.013 0.000 0.274 237 H C 0.143 175.618 175.328 0.246 0.000 1.121 237 H CA -1.165 54.998 56.048 0.190 0.000 1.132 237 H CB -0.613 29.233 29.762 0.140 0.000 1.606 237 H HN 0.145 nan 8.280 nan 0.000 0.558 238 W N 3.335 124.744 121.300 0.182 0.000 2.409 238 W HA -0.047 4.621 4.660 0.012 0.000 0.338 238 W C 0.531 177.118 176.519 0.113 0.000 1.273 238 W CA 0.578 58.000 57.345 0.128 0.000 1.299 238 W CB 0.533 30.061 29.460 0.113 0.000 1.192 238 W HN 0.166 nan 8.180 nan 0.000 0.565 239 E N 3.535 123.544 120.200 -0.318 0.000 2.660 239 E HA 0.251 4.608 4.350 0.012 0.000 0.216 239 E C 1.152 177.373 176.600 -0.632 0.000 0.986 239 E CA 0.407 56.587 56.400 -0.367 0.000 1.037 239 E CB 0.619 30.238 29.700 -0.136 0.000 1.041 239 E HN 0.797 nan 8.360 nan 0.000 0.480 240 G N 1.917 109.939 108.800 -1.298 0.000 2.159 240 G HA2 -0.199 3.768 3.960 0.012 0.000 0.170 240 G HA3 -0.199 3.768 3.960 0.012 0.000 0.170 240 G C -0.097 174.647 174.900 -0.260 0.000 1.007 240 G CA -0.547 43.992 45.100 -0.934 0.000 0.672 240 G HN 0.159 nan 8.290 nan 0.000 0.507 241 E N 0.075 120.199 120.200 -0.127 0.000 2.438 241 E HA 0.439 4.796 4.350 0.012 0.000 0.261 241 E C 1.323 178.094 176.600 0.285 0.000 1.103 241 E CA -0.173 56.300 56.400 0.123 0.000 0.959 241 E CB 0.720 30.494 29.700 0.123 0.000 0.958 241 E HN 0.438 nan 8.360 nan 0.000 0.447 242 I N 1.814 122.482 120.570 0.163 0.000 2.932 242 I HA -0.141 4.036 4.170 0.012 0.000 0.295 242 I C 0.198 176.344 176.117 0.050 0.000 1.227 242 I CA 0.789 62.167 61.300 0.131 0.000 1.429 242 I CB 0.143 38.218 38.000 0.126 0.000 1.339 242 I HN 0.278 nan 8.210 nan 0.000 0.589 243 I N 6.952 127.485 120.570 -0.062 0.000 2.321 243 I HA 0.433 4.610 4.170 0.012 0.000 0.291 243 I C -0.114 175.904 176.117 -0.166 0.000 0.998 243 I CA -0.520 60.617 61.300 -0.271 0.000 1.227 243 I CB 0.748 38.444 38.000 -0.508 0.000 1.368 243 I HN 0.566 nan 8.210 nan 0.000 0.466 244 R N 4.863 125.226 120.500 -0.227 0.000 2.771 244 R HA 0.477 4.824 4.340 0.012 0.000 0.274 244 R C -1.455 174.626 176.300 -0.366 0.000 0.987 244 R CA -0.876 55.118 56.100 -0.178 0.000 0.908 244 R CB 1.831 32.018 30.300 -0.189 0.000 1.213 244 R HN 0.287 nan 8.270 nan 0.000 0.468 245 F N 2.001 121.759 119.950 -0.320 0.000 2.515 245 F HA 0.180 4.713 4.527 0.011 0.000 0.353 245 F C 0.619 176.315 175.800 -0.173 0.000 1.213 245 F CA -0.048 57.643 58.000 -0.515 0.000 1.194 245 F CB 0.315 38.725 39.000 -0.983 0.000 1.488 245 F HN 0.225 nan 8.300 nan 0.000 0.619 246 E N 1.316 121.643 120.200 0.211 0.000 2.331 246 E HA 0.340 4.697 4.350 0.012 0.000 0.272 246 E C 0.404 177.248 176.600 0.408 0.000 1.036 246 E CA -0.237 56.304 56.400 0.235 0.000 0.864 246 E CB 1.218 31.045 29.700 0.213 0.000 1.035 246 E HN 0.519 nan 8.360 nan 0.000 0.408 247 T N -1.523 113.177 114.554 0.243 0.000 2.773 247 T HA 0.172 4.529 4.350 0.012 0.000 0.278 247 T C 0.957 175.716 174.700 0.099 0.000 1.011 247 T CA -0.690 61.514 62.100 0.173 0.000 1.014 247 T CB 1.147 70.116 68.868 0.169 0.000 1.293 247 T HN 0.562 nan 8.240 nan 0.000 0.554 248 E N 0.423 120.654 120.200 0.051 0.000 2.150 248 E HA -0.126 4.232 4.350 0.012 0.000 0.193 248 E C 1.454 178.095 176.600 0.068 0.000 0.985 248 E CA 1.314 57.740 56.400 0.045 0.000 0.814 248 E CB -0.409 29.300 29.700 0.014 0.000 0.752 248 E HN 0.756 nan 8.360 nan 0.000 0.466 249 E N 0.956 121.202 120.200 0.077 0.000 2.031 249 E HA -0.191 4.166 4.350 0.012 0.000 0.193 249 E C 2.338 179.025 176.600 0.144 0.000 0.994 249 E CA 2.084 58.541 56.400 0.096 0.000 0.800 249 E CB -0.572 29.181 29.700 0.089 0.000 0.752 249 E HN 0.561 nan 8.360 nan 0.000 0.447 250 T N -0.840 113.814 114.554 0.166 0.000 2.867 250 T HA -0.042 4.315 4.350 0.012 0.000 0.268 250 T C 1.903 176.742 174.700 0.232 0.000 1.057 250 T CA 0.557 62.810 62.100 0.254 0.000 1.136 250 T CB 0.010 68.919 68.868 0.068 0.000 0.874 250 T HN -0.089 nan 8.240 nan 0.000 0.466 251 R N 1.340 121.930 120.500 0.150 0.000 2.062 251 R HA 0.133 4.480 4.340 0.012 0.000 0.229 251 R C 2.607 178.976 176.300 0.114 0.000 1.128 251 R CA 1.143 57.320 56.100 0.128 0.000 0.960 251 R CB -0.335 30.026 30.300 0.101 0.000 0.855 251 R HN 0.511 nan 8.270 nan 0.000 0.432 252 K N 0.499 120.960 120.400 0.100 0.000 2.032 252 K HA -0.152 4.175 4.320 0.012 0.000 0.209 252 K C 2.149 178.805 176.600 0.093 0.000 1.048 252 K CA 1.059 57.397 56.287 0.086 0.000 0.927 252 K CB -0.311 32.234 32.500 0.075 0.000 0.712 252 K HN -0.040 nan 8.250 nan 0.000 0.441 253 L N 1.990 123.273 121.223 0.100 0.000 2.012 253 L HA -0.226 4.121 4.340 0.012 0.000 0.210 253 L C 2.026 178.944 176.870 0.080 0.000 1.073 253 L CA 1.822 56.705 54.840 0.072 0.000 0.748 253 L CB -0.267 41.766 42.059 -0.045 0.000 0.891 253 L HN 0.181 nan 8.230 nan 0.000 0.431 254 E N -0.684 119.583 120.200 0.111 0.000 2.072 254 E HA -0.215 4.142 4.350 0.012 0.000 0.191 254 E C 2.170 178.835 176.600 0.108 0.000 0.985 254 E CA 1.671 58.147 56.400 0.127 0.000 0.801 254 E CB -0.289 29.512 29.700 0.168 0.000 0.750 254 E HN 0.739 nan 8.360 nan 0.000 0.452 255 I N -0.849 119.780 120.570 0.098 0.000 2.617 255 I HA -0.125 4.052 4.170 0.012 0.000 0.256 255 I C 2.393 178.556 176.117 0.077 0.000 1.167 255 I CA 1.266 62.615 61.300 0.082 0.000 1.469 255 I CB -0.192 37.852 38.000 0.073 0.000 1.098 255 I HN -0.058 nan 8.210 nan 0.000 0.436 256 S N 1.010 116.759 115.700 0.082 0.000 2.414 256 S HA 0.205 4.682 4.470 0.012 0.000 0.227 256 S C 1.337 175.992 174.600 0.090 0.000 1.022 256 S CA 0.219 58.464 58.200 0.076 0.000 0.958 256 S CB -1.020 62.225 63.200 0.076 0.000 0.797 256 S HN 0.574 nan 8.310 nan 0.000 0.493 257 G N 0.711 109.580 108.800 0.116 0.000 2.531 257 G HA2 0.622 4.589 3.960 0.012 0.000 0.313 257 G HA3 0.622 4.589 3.960 0.012 0.000 0.313 257 G C -0.841 174.142 174.900 0.138 0.000 1.238 257 G CA -1.038 44.152 45.100 0.149 0.000 0.994 257 G HN 0.412 nan 8.290 nan 0.000 0.493 258 M N 0.823 120.518 119.600 0.159 0.000 2.318 258 M HA 0.470 4.957 4.480 0.012 0.000 0.347 258 M C -2.363 173.969 176.300 0.054 0.000 1.175 258 M CA -1.866 53.481 55.300 0.078 0.000 1.075 258 M CB 2.110 34.712 32.600 0.004 0.000 1.614 258 M HN 0.124 nan 8.290 nan 0.000 0.456 259 P HA 0.049 nan 4.420 nan 0.000 0.276 259 P C 0.253 177.562 177.300 0.015 0.000 1.230 259 P CA -0.415 62.710 63.100 0.042 0.000 0.776 259 P CB 0.592 32.313 31.700 0.035 0.000 0.888 260 L N 3.894 125.152 121.223 0.058 0.000 2.089 260 L HA -0.140 4.207 4.340 0.012 0.000 0.213 260 L C 2.237 179.180 176.870 0.123 0.000 1.079 260 L CA 2.423 57.326 54.840 0.105 0.000 0.758 260 L CB -1.706 40.382 42.059 0.048 0.000 0.891 260 L HN 0.581 nan 8.230 nan 0.000 0.433 261 G N -2.118 106.705 108.800 0.037 0.000 2.598 261 G HA2 -0.183 3.784 3.960 0.012 0.000 0.215 261 G HA3 -0.183 3.784 3.960 0.012 0.000 0.215 261 G C 1.099 175.981 174.900 -0.030 0.000 1.131 261 G CA 0.583 45.692 45.100 0.015 0.000 0.785 261 G HN 0.376 nan 8.290 nan 0.000 0.539 262 D N 0.099 120.464 120.400 -0.059 0.000 2.323 262 D HA 0.066 4.713 4.640 0.012 0.000 0.209 262 D C 2.325 178.503 176.300 -0.203 0.000 0.973 262 D CA 0.270 54.203 54.000 -0.112 0.000 0.874 262 D CB 0.269 41.011 40.800 -0.096 0.000 0.930 262 D HN 0.336 nan 8.370 nan 0.000 0.521 263 L N -1.452 119.632 121.223 -0.233 0.000 2.513 263 L HA 0.212 4.560 4.340 0.012 0.000 0.222 263 L C -0.089 176.395 176.870 -0.643 0.000 1.096 263 L CA 0.261 54.820 54.840 -0.469 0.000 0.857 263 L CB 0.316 42.013 42.059 -0.604 0.000 1.026 263 L HN -0.167 nan 8.230 nan 0.000 0.469 264 F N -1.675 118.147 119.950 -0.213 0.000 2.578 264 F HA 0.410 4.944 4.527 0.012 0.000 0.311 264 F C 0.162 175.814 175.800 -0.247 0.000 1.094 264 F CA -0.998 56.889 58.000 -0.188 0.000 0.923 264 F CB 1.181 40.125 39.000 -0.093 0.000 1.230 264 F HN -0.141 nan 8.300 nan 0.000 0.450 265 H N 4.187 123.332 119.070 0.125 0.000 2.819 265 H HA 0.365 4.928 4.556 0.012 0.000 0.303 265 H C -0.229 175.115 175.328 0.026 0.000 1.058 265 H CA 0.284 56.360 56.048 0.047 0.000 1.471 265 H CB 0.809 30.573 29.762 0.003 0.000 1.480 265 H HN 0.416 nan 8.280 nan 0.000 0.517 266 I N 5.034 125.667 120.570 0.105 0.000 2.330 266 I HA 0.287 4.464 4.170 0.012 0.000 0.289 266 I C 0.399 176.547 176.117 0.053 0.000 1.001 266 I CA -0.643 60.675 61.300 0.030 0.000 1.193 266 I CB 0.792 38.774 38.000 -0.031 0.000 1.345 266 I HN 0.268 nan 8.210 nan 0.000 0.461 267 R N 4.717 125.210 120.500 -0.010 0.000 2.902 267 R HA 0.584 4.931 4.340 0.012 0.000 0.258 267 R C -1.172 175.260 176.300 0.220 0.000 1.071 267 R CA -0.947 55.180 56.100 0.045 0.000 1.024 267 R CB 2.235 32.427 30.300 -0.180 0.000 1.184 267 R HN 0.394 nan 8.270 nan 0.000 0.492 268 F N 0.005 120.035 119.950 0.133 0.000 2.483 268 F HA 0.565 5.099 4.527 0.012 0.000 0.329 268 F C 0.280 176.273 175.800 0.321 0.000 1.064 268 F CA -0.568 57.507 58.000 0.126 0.000 0.986 268 F CB 1.600 40.573 39.000 -0.045 0.000 1.218 268 F HN 0.650 nan 8.300 nan 0.000 0.484 269 A N 2.366 125.235 122.820 0.082 0.000 2.466 269 A HA 0.514 4.841 4.320 0.012 0.000 0.238 269 A C -0.160 177.668 177.584 0.407 0.000 1.074 269 A CA -0.053 52.207 52.037 0.372 0.000 0.774 269 A CB -0.436 18.759 19.000 0.326 0.000 1.015 269 A HN 1.110 nan 8.150 nan 0.000 0.498 270 A N 1.924 124.980 122.820 0.393 0.000 2.520 270 A HA 0.435 4.762 4.320 0.012 0.000 0.235 270 A C 0.692 178.519 177.584 0.406 0.000 1.065 270 A CA -0.099 52.092 52.037 0.257 0.000 0.764 270 A CB -0.011 18.982 19.000 -0.012 0.000 1.002 270 A HN 0.788 nan 8.150 nan 0.000 0.502 271 R N 1.558 122.231 120.500 0.289 0.000 2.546 271 R HA 0.308 4.655 4.340 0.012 0.000 0.266 271 R C 1.751 178.263 176.300 0.354 0.000 1.086 271 R CA 0.034 56.317 56.100 0.304 0.000 1.160 271 R CB -0.312 30.111 30.300 0.205 0.000 1.138 271 R HN 0.940 nan 8.270 nan 0.000 0.567 272 S N 0.464 116.332 115.700 0.281 0.000 2.372 272 S HA -0.132 4.345 4.470 0.012 0.000 0.227 272 S C -1.032 173.714 174.600 0.244 0.000 1.044 272 S CA 1.284 59.636 58.200 0.254 0.000 1.050 272 S CB -1.226 62.060 63.200 0.143 0.000 0.901 272 S HN 0.437 nan 8.310 nan 0.000 0.447 273 P HA 0.017 nan 4.420 nan 0.000 0.219 273 P C 1.251 178.620 177.300 0.114 0.000 1.150 273 P CA 1.137 64.313 63.100 0.126 0.000 0.814 273 P CB -0.154 31.602 31.700 0.092 0.000 0.787 274 E N -1.288 118.968 120.200 0.094 0.000 2.110 274 E HA -0.160 4.197 4.350 0.012 0.000 0.193 274 E C 1.633 178.194 176.600 -0.065 0.000 0.988 274 E CA 1.050 57.440 56.400 -0.017 0.000 0.804 274 E CB -0.537 29.098 29.700 -0.108 0.000 0.745 274 E HN 0.293 nan 8.360 nan 0.000 0.458 275 F N 1.295 121.293 119.950 0.080 0.000 2.163 275 F HA -0.058 4.476 4.527 0.012 0.000 0.297 275 F C 2.262 178.115 175.800 0.089 0.000 1.094 275 F CA 0.914 58.954 58.000 0.067 0.000 1.290 275 F CB -0.125 38.887 39.000 0.021 0.000 1.017 275 F HN -0.176 nan 8.300 nan 0.000 0.483 276 K N 0.822 121.376 120.400 0.257 0.000 2.044 276 K HA -0.251 4.076 4.320 0.012 0.000 0.210 276 K C 2.021 178.703 176.600 0.136 0.000 1.049 276 K CA 2.076 58.464 56.287 0.168 0.000 0.927 276 K CB -0.323 32.253 32.500 0.127 0.000 0.713 276 K HN 0.320 nan 8.250 nan 0.000 0.443 277 K N 0.562 121.030 120.400 0.114 0.000 2.288 277 K HA -0.111 4.216 4.320 0.012 0.000 0.201 277 K C 0.465 177.109 176.600 0.074 0.000 1.048 277 K CA 0.718 57.048 56.287 0.072 0.000 0.956 277 K CB -0.253 32.271 32.500 0.040 0.000 0.746 277 K HN 0.172 nan 8.250 nan 0.000 0.461 278 H N 2.893 121.978 119.070 0.026 0.000 2.929 278 H HA 0.059 4.622 4.556 0.012 0.000 0.317 278 H C -1.618 173.731 175.328 0.035 0.000 1.031 278 H CA -1.395 54.662 56.048 0.015 0.000 1.466 278 H CB 1.251 31.015 29.762 0.003 0.000 1.482 278 H HN 0.014 nan 8.280 nan 0.000 0.561 279 P HA -0.094 nan 4.420 nan 0.000 0.228 279 P C 0.317 177.682 177.300 0.108 0.000 1.151 279 P CA 1.147 64.234 63.100 -0.022 0.000 0.770 279 P CB 0.328 31.959 31.700 -0.115 0.000 0.786 280 A N -0.549 122.464 122.820 0.321 0.000 2.387 280 A HA 0.288 4.615 4.320 0.012 0.000 0.234 280 A C 0.678 178.388 177.584 0.209 0.000 1.253 280 A CA -0.071 52.118 52.037 0.253 0.000 0.894 280 A CB -0.013 19.140 19.000 0.254 0.000 0.963 280 A HN 0.005 nan 8.150 nan 0.000 0.508 281 V N 2.201 122.258 119.914 0.237 0.000 2.432 281 V HA 0.404 4.531 4.120 0.012 0.000 0.275 281 V C -0.044 176.146 176.094 0.160 0.000 1.043 281 V CA -0.547 61.865 62.300 0.186 0.000 0.925 281 V CB 0.941 32.897 31.823 0.222 0.000 0.985 281 V HN 0.422 nan 8.190 nan 0.000 0.466 282 R N 3.212 123.816 120.500 0.173 0.000 2.832 282 R HA 0.496 4.843 4.340 0.012 0.000 0.271 282 R C 0.140 176.583 176.300 0.238 0.000 0.996 282 R CA -1.022 55.171 56.100 0.156 0.000 0.977 282 R CB 1.373 31.731 30.300 0.097 0.000 1.168 282 R HN 0.397 nan 8.270 nan 0.000 0.482 283 K N 0.470 120.976 120.400 0.176 0.000 2.426 283 K HA 0.107 4.434 4.320 0.012 0.000 0.193 283 K C -0.404 176.314 176.600 0.196 0.000 1.028 283 K CA 0.646 57.069 56.287 0.227 0.000 1.047 283 K CB 0.315 32.888 32.500 0.122 0.000 0.821 283 K HN 0.327 nan 8.250 nan 0.000 0.513 284 E N -0.388 119.776 120.200 -0.061 0.000 2.266 284 E HA 0.340 4.697 4.350 0.012 0.000 0.268 284 E C -2.703 173.278 176.600 -1.031 0.000 0.879 284 E CA -2.727 53.364 56.400 -0.514 0.000 0.762 284 E CB 1.484 31.013 29.700 -0.285 0.000 1.199 284 E HN -0.248 nan 8.360 nan 0.000 0.422 285 P HA 0.393 nan 4.420 nan 0.000 0.270 285 P C -0.407 176.522 177.300 -0.619 0.000 1.227 285 P CA -0.005 62.217 63.100 -1.463 0.000 0.788 285 P CB 0.651 31.778 31.700 -0.955 0.000 0.926 286 G N -0.260 108.315 108.800 -0.376 0.000 2.324 286 G HA2 0.279 4.246 3.960 0.012 0.000 0.293 286 G HA3 0.279 4.246 3.960 0.012 0.000 0.293 286 G C -3.243 171.595 174.900 -0.103 0.000 1.297 286 G CA -0.813 44.169 45.100 -0.196 0.000 0.853 286 G HN 0.251 nan 8.290 nan 0.000 0.535 287 P HA 0.307 nan 4.420 nan 0.000 0.255 287 P C 0.994 178.281 177.300 -0.022 0.000 1.161 287 P CA 2.108 65.186 63.100 -0.037 0.000 0.768 287 P CB 0.340 32.021 31.700 -0.032 0.000 0.746 288 G N 2.569 111.361 108.800 -0.013 0.000 2.179 288 G HA2 -0.250 3.718 3.960 0.012 0.000 0.257 288 G HA3 -0.250 3.718 3.960 0.012 0.000 0.257 288 G C -0.157 174.742 174.900 -0.001 0.000 1.010 288 G CA -0.299 44.796 45.100 -0.007 0.000 0.736 288 G HN 0.478 nan 8.290 nan 0.000 0.513 289 L N -0.230 121.005 121.223 0.020 0.000 2.322 289 L HA 0.721 5.068 4.340 0.012 0.000 0.281 289 L C 0.256 177.210 176.870 0.140 0.000 1.014 289 L CA -1.158 53.730 54.840 0.081 0.000 0.815 289 L CB 2.000 44.129 42.059 0.116 0.000 1.247 289 L HN -0.047 nan 8.230 nan 0.000 0.421 290 V N 4.183 124.126 119.914 0.049 0.000 2.667 290 V HA 0.453 4.580 4.120 0.012 0.000 0.308 290 V C -2.140 173.881 176.094 -0.121 0.000 1.048 290 V CA -1.991 60.263 62.300 -0.076 0.000 0.928 290 V CB 2.664 34.201 31.823 -0.476 0.000 1.004 290 V HN 0.568 nan 8.190 nan 0.000 0.444 291 P HA 0.119 nan 4.420 nan 0.000 0.271 291 P C -0.731 176.281 177.300 -0.479 0.000 1.216 291 P CA -0.019 62.730 63.100 -0.585 0.000 0.776 291 P CB 0.432 31.870 31.700 -0.436 0.000 0.881 292 V N 5.013 124.558 119.914 -0.615 0.000 2.470 292 V HA 0.061 4.188 4.120 0.012 0.000 0.276 292 V C 0.709 176.452 176.094 -0.584 0.000 1.040 292 V CA -0.035 61.888 62.300 -0.629 0.000 1.008 292 V CB -0.272 31.045 31.823 -0.843 0.000 0.990 292 V HN 0.355 nan 8.190 nan 0.000 0.477 293 L N 5.527 126.381 121.223 -0.615 0.000 2.395 293 L HA 0.517 4.864 4.340 0.012 0.000 0.269 293 L C 0.843 177.506 176.870 -0.345 0.000 1.133 293 L CA -0.015 54.430 54.840 -0.658 0.000 0.812 293 L CB 1.306 42.521 42.059 -1.406 0.000 1.125 293 L HN 0.833 nan 8.230 nan 0.000 0.452 294 T N -1.899 112.543 114.554 -0.188 0.000 2.762 294 T HA 0.367 4.724 4.350 0.012 0.000 0.272 294 T C 1.104 175.852 174.700 0.079 0.000 0.982 294 T CA -0.083 62.012 62.100 -0.008 0.000 1.013 294 T CB 1.315 70.159 68.868 -0.040 0.000 1.309 294 T HN 0.600 nan 8.240 nan 0.000 0.572 295 G N -0.386 108.443 108.800 0.048 0.000 2.470 295 G HA2 -0.118 3.849 3.960 0.012 0.000 0.220 295 G HA3 -0.118 3.849 3.960 0.012 0.000 0.220 295 G C 1.528 176.366 174.900 -0.104 0.000 1.121 295 G CA 0.159 45.265 45.100 0.011 0.000 0.766 295 G HN 0.734 nan 8.290 nan 0.000 0.553 296 R N -0.180 120.179 120.500 -0.234 0.000 2.235 296 R HA 0.017 4.364 4.340 0.012 0.000 0.213 296 R C 1.868 177.939 176.300 -0.381 0.000 1.059 296 R CA 0.966 56.796 56.100 -0.449 0.000 0.997 296 R CB -0.120 29.586 30.300 -0.990 0.000 0.884 296 R HN 0.380 nan 8.270 nan 0.000 0.462 297 N N -0.033 118.524 118.700 -0.239 0.000 2.446 297 N HA -0.040 4.707 4.740 0.012 0.000 0.179 297 N C -0.234 175.103 175.510 -0.288 0.000 1.054 297 N CA 0.137 53.032 53.050 -0.258 0.000 0.905 297 N CB 0.256 38.524 38.487 -0.364 0.000 0.973 297 N HN -0.021 nan 8.380 nan 0.000 0.448 298 L N 1.496 122.642 121.223 -0.128 0.000 2.290 298 L HA 0.284 4.631 4.340 0.012 0.000 0.284 298 L C -0.522 176.143 176.870 -0.342 0.000 1.078 298 L CA 0.083 54.837 54.840 -0.143 0.000 0.815 298 L CB 0.406 42.438 42.059 -0.045 0.000 1.162 298 L HN -0.096 nan 8.230 nan 0.000 0.435 299 K N 5.007 125.092 120.400 -0.525 0.000 2.443 299 K HA 0.540 4.867 4.320 0.012 0.000 0.251 299 K C -2.664 173.720 176.600 -0.360 0.000 0.972 299 K CA -2.029 53.875 56.287 -0.639 0.000 0.833 299 K CB 1.481 33.047 32.500 -1.557 0.000 1.317 299 K HN 0.249 nan 8.250 nan 0.000 0.441 300 P HA 0.067 nan 4.420 nan 0.000 0.263 300 P C 0.520 177.914 177.300 0.158 0.000 1.247 300 P CA 0.724 63.828 63.100 0.007 0.000 0.876 300 P CB -0.067 31.661 31.700 0.048 0.000 0.928 301 G N 1.909 110.789 108.800 0.134 0.000 2.175 301 G HA2 -0.149 3.818 3.960 0.012 0.000 0.244 301 G HA3 -0.149 3.818 3.960 0.012 0.000 0.244 301 G C -0.320 174.803 174.900 0.372 0.000 0.982 301 G CA -0.087 45.158 45.100 0.241 0.000 0.641 301 G HN 0.587 nan 8.290 nan 0.000 0.527 302 W N -1.450 119.875 121.300 0.041 0.000 2.937 302 W HA 0.692 5.359 4.660 0.012 0.000 0.360 302 W C -1.390 175.112 176.519 -0.029 0.000 1.215 302 W CA -0.764 56.601 57.345 0.034 0.000 1.183 302 W CB 0.697 30.176 29.460 0.032 0.000 1.458 302 W HN 0.497 nan 8.180 nan 0.000 0.574 303 V N 1.686 121.586 119.914 -0.023 0.000 2.588 303 V HA 0.182 4.309 4.120 0.012 0.000 0.304 303 V C -0.811 175.005 176.094 -0.464 0.000 1.042 303 V CA -0.367 61.650 62.300 -0.472 0.000 0.877 303 V CB 1.597 32.993 31.823 -0.712 0.000 0.996 303 V HN 0.479 nan 8.190 nan 0.000 0.425 304 D N 2.449 122.519 120.400 -0.549 0.000 2.365 304 D HA 0.228 4.875 4.640 0.012 0.000 0.237 304 D C 0.123 176.209 176.300 -0.356 0.000 1.190 304 D CA 0.054 53.921 54.000 -0.221 0.000 0.867 304 D CB 0.733 41.446 40.800 -0.145 0.000 1.050 304 D HN 0.491 nan 8.370 nan 0.000 0.491 305 Y N 1.902 122.136 120.300 -0.110 0.000 2.511 305 Y HA 0.066 4.623 4.550 0.012 0.000 0.279 305 Y C 1.887 177.762 175.900 -0.042 0.000 1.157 305 Y CA 0.184 58.136 58.100 -0.247 0.000 1.300 305 Y CB 0.380 38.616 38.460 -0.373 0.000 1.052 305 Y HN 0.420 nan 8.280 nan 0.000 0.529 306 E N 0.454 120.723 120.200 0.115 0.000 2.052 306 E HA 0.015 4.372 4.350 0.012 0.000 0.192 306 E C 0.397 177.014 176.600 0.029 0.000 0.958 306 E CA 0.155 56.621 56.400 0.110 0.000 0.835 306 E CB -0.246 29.521 29.700 0.113 0.000 0.811 306 E HN 0.188 nan 8.360 nan 0.000 0.462 307 K N 2.313 122.696 120.400 -0.029 0.000 2.489 307 K HA 0.049 4.376 4.320 0.012 0.000 0.278 307 K C 0.299 176.665 176.600 -0.390 0.000 1.000 307 K CA 0.065 56.244 56.287 -0.180 0.000 1.012 307 K CB 0.284 32.678 32.500 -0.176 0.000 0.903 307 K HN 0.034 nan 8.250 nan 0.000 0.485 308 N N 2.442 120.862 118.700 -0.467 0.000 2.424 308 N HA 0.086 4.833 4.740 0.012 0.000 0.271 308 N C -0.235 174.881 175.510 -0.655 0.000 0.985 308 N CA -0.230 52.472 53.050 -0.580 0.000 0.921 308 N CB 0.689 38.782 38.487 -0.656 0.000 1.149 308 N HN 0.568 nan 8.380 nan 0.000 0.492 309 H N 0.822 119.744 119.070 -0.246 0.000 2.986 309 H HA 0.100 4.663 4.556 0.012 0.000 0.267 309 H C 1.185 176.407 175.328 -0.176 0.000 1.072 309 H CA 0.242 56.192 56.048 -0.164 0.000 1.202 309 H CB 0.700 30.381 29.762 -0.136 0.000 1.535 309 H HN 0.605 nan 8.280 nan 0.000 0.522 310 S N -0.517 115.064 115.700 -0.198 0.000 2.483 310 S HA 0.184 4.661 4.470 0.012 0.000 0.221 310 S C 1.847 176.339 174.600 -0.180 0.000 1.030 310 S CA 0.588 58.665 58.200 -0.205 0.000 0.925 310 S CB 0.422 63.425 63.200 -0.330 0.000 0.795 310 S HN 0.449 nan 8.310 nan 0.000 0.511 311 G N 0.962 109.615 108.800 -0.245 0.000 2.143 311 G HA2 -0.193 3.774 3.960 0.012 0.000 0.249 311 G HA3 -0.193 3.774 3.960 0.012 0.000 0.249 311 G C -0.213 174.673 174.900 -0.022 0.000 0.981 311 G CA 0.421 45.484 45.100 -0.062 0.000 0.665 311 G HN 0.552 nan 8.290 nan 0.000 0.528 312 L N -0.798 120.236 121.223 -0.315 0.000 2.381 312 L HA 0.768 5.115 4.340 0.012 0.000 0.268 312 L C -0.203 176.451 176.870 -0.361 0.000 0.997 312 L CA -1.201 53.547 54.840 -0.153 0.000 0.818 312 L CB 1.717 43.670 42.059 -0.177 0.000 1.310 312 L HN 0.117 nan 8.230 nan 0.000 0.416 313 W N 4.450 125.700 121.300 -0.083 0.000 2.950 313 W HA 0.736 5.403 4.660 0.012 0.000 0.340 313 W C -0.395 176.084 176.519 -0.066 0.000 1.139 313 W CA -0.638 56.654 57.345 -0.089 0.000 1.188 313 W CB 2.422 31.842 29.460 -0.066 0.000 1.426 313 W HN 0.473 nan 8.180 nan 0.000 0.531 314 M N 1.716 121.385 119.600 0.115 0.000 2.732 314 M HA 0.486 4.973 4.480 0.012 0.000 0.272 314 M C -3.091 173.203 176.300 -0.010 0.000 1.203 314 M CA -1.893 53.435 55.300 0.047 0.000 0.841 314 M CB 2.478 35.078 32.600 0.001 0.000 1.685 314 M HN -0.140 nan 8.290 nan 0.000 0.492 315 P HA 0.195 nan 4.420 nan 0.000 0.276 315 P C -0.361 176.885 177.300 -0.090 0.000 1.243 315 P CA -0.105 62.971 63.100 -0.041 0.000 0.768 315 P CB 0.956 32.653 31.700 -0.006 0.000 0.856 316 K N 3.575 123.885 120.400 -0.149 0.000 2.113 316 K HA -0.205 4.122 4.320 0.012 0.000 0.208 316 K C 1.533 178.076 176.600 -0.094 0.000 1.047 316 K CA 1.520 57.685 56.287 -0.204 0.000 0.928 316 K CB 0.103 32.434 32.500 -0.283 0.000 0.716 316 K HN 0.530 nan 8.250 nan 0.000 0.446 317 E N 0.185 120.354 120.200 -0.051 0.000 2.427 317 E HA -0.150 4.207 4.350 0.012 0.000 0.196 317 E C 1.155 177.757 176.600 0.004 0.000 1.028 317 E CA 0.664 57.057 56.400 -0.010 0.000 0.864 317 E CB 0.075 29.774 29.700 -0.000 0.000 0.813 317 E HN 0.210 nan 8.360 nan 0.000 0.514 318 R N 0.205 120.699 120.500 -0.009 0.000 2.312 318 R HA 0.290 4.637 4.340 0.012 0.000 0.205 318 R C 2.002 178.281 176.300 -0.036 0.000 0.904 318 R CA 0.650 56.752 56.100 0.003 0.000 1.052 318 R CB 0.039 30.357 30.300 0.030 0.000 1.014 318 R HN 0.234 nan 8.270 nan 0.000 0.503 319 A N 2.751 125.556 122.820 -0.025 0.000 1.917 319 A HA -0.254 4.073 4.320 0.012 0.000 0.219 319 A C 2.057 179.711 177.584 0.115 0.000 1.182 319 A CA 1.923 53.983 52.037 0.037 0.000 0.633 319 A CB -0.384 18.642 19.000 0.043 0.000 0.819 319 A HN 0.390 nan 8.150 nan 0.000 0.448 320 K N -0.066 120.371 120.400 0.063 0.000 2.360 320 K HA -0.155 4.172 4.320 0.012 0.000 0.201 320 K C 1.253 177.808 176.600 -0.075 0.000 1.046 320 K CA 1.592 57.868 56.287 -0.018 0.000 0.945 320 K CB -0.316 32.179 32.500 -0.008 0.000 0.750 320 K HN 0.620 nan 8.250 nan 0.000 0.464 321 E N 0.834 121.020 120.200 -0.023 0.000 2.208 321 E HA -0.099 4.258 4.350 0.012 0.000 0.193 321 E C 1.773 178.336 176.600 -0.061 0.000 0.988 321 E CA 0.724 57.124 56.400 -0.000 0.000 0.828 321 E CB -0.074 29.717 29.700 0.153 0.000 0.763 321 E HN 0.260 nan 8.360 nan 0.000 0.478 322 L N -0.031 121.115 121.223 -0.127 0.000 2.071 322 L HA 0.004 4.351 4.340 0.012 0.000 0.201 322 L C 0.836 177.486 176.870 -0.366 0.000 1.076 322 L CA 0.968 55.666 54.840 -0.236 0.000 0.755 322 L CB 0.251 42.096 42.059 -0.356 0.000 0.915 322 L HN -0.121 nan 8.230 nan 0.000 0.445 323 R N -0.256 119.874 120.500 -0.617 0.000 2.538 323 R HA 0.164 4.511 4.340 0.012 0.000 0.292 323 R C -0.102 175.650 176.300 -0.914 0.000 1.008 323 R CA -0.612 54.835 56.100 -1.089 0.000 0.896 323 R CB 1.406 30.355 30.300 -2.252 0.000 1.187 323 R HN -0.065 nan 8.270 nan 0.000 0.440 324 D N 1.771 121.831 120.400 -0.566 0.000 2.191 324 D HA -0.229 4.418 4.640 0.012 0.000 0.190 324 D C 1.530 177.661 176.300 -0.281 0.000 1.007 324 D CA 1.925 55.745 54.000 -0.300 0.000 0.865 324 D CB -0.036 40.677 40.800 -0.144 0.000 0.929 324 D HN 0.594 nan 8.370 nan 0.000 0.447 325 F N -1.383 118.402 119.950 -0.275 0.000 2.699 325 F HA -0.002 4.532 4.527 0.012 0.000 0.298 325 F C 1.614 177.305 175.800 -0.182 0.000 1.154 325 F CA 0.156 57.990 58.000 -0.277 0.000 1.457 325 F CB -1.066 37.697 39.000 -0.395 0.000 1.106 325 F HN -0.082 nan 8.300 nan 0.000 0.585 326 Y N 1.279 121.426 120.300 -0.254 0.000 2.574 326 Y HA 0.162 4.719 4.550 0.012 0.000 0.294 326 Y C 2.440 178.400 175.900 0.099 0.000 1.142 326 Y CA -0.160 57.949 58.100 0.016 0.000 1.314 326 Y CB -1.231 37.192 38.460 -0.061 0.000 0.991 326 Y HN 0.296 nan 8.280 nan 0.000 0.555 327 A N -0.378 122.551 122.820 0.182 0.000 2.016 327 A HA 0.016 4.343 4.320 0.012 0.000 0.217 327 A C 1.202 178.895 177.584 0.183 0.000 1.162 327 A CA 1.244 53.370 52.037 0.148 0.000 0.662 327 A CB -0.709 18.340 19.000 0.082 0.000 0.812 327 A HN 0.296 nan 8.150 nan 0.000 0.450 328 T N -2.385 112.307 114.554 0.228 0.000 2.863 328 T HA 0.589 4.946 4.350 0.012 0.000 0.285 328 T C -3.286 171.604 174.700 0.316 0.000 1.009 328 T CA -2.444 59.800 62.100 0.240 0.000 0.989 328 T CB 1.805 70.796 68.868 0.205 0.000 1.004 328 T HN -0.123 nan 8.240 nan 0.000 0.455 329 P HA 0.189 nan 4.420 nan 0.000 0.265 329 P C -0.311 176.772 177.300 -0.363 0.000 1.193 329 P CA 0.243 63.318 63.100 -0.042 0.000 0.765 329 P CB 0.147 31.960 31.700 0.189 0.000 0.823 330 H N 0.911 119.385 119.070 -0.992 0.000 2.948 330 H HA 0.389 4.952 4.556 0.012 0.000 0.315 330 H C -1.514 173.229 175.328 -0.976 0.000 1.360 330 H CA -1.171 54.275 56.048 -1.003 0.000 1.125 330 H CB 0.305 29.917 29.762 -0.250 0.000 1.844 330 H HN 0.175 nan 8.280 nan 0.000 0.529 331 L N 1.679 122.686 121.223 -0.361 0.000 2.331 331 L HA 0.364 4.711 4.340 0.012 0.000 0.278 331 L C -0.795 175.943 176.870 -0.220 0.000 1.106 331 L CA -0.173 54.584 54.840 -0.137 0.000 0.824 331 L CB 0.635 42.702 42.059 0.013 0.000 1.142 331 L HN 0.450 nan 8.230 nan 0.000 0.443 332 V N 5.948 125.663 119.914 -0.333 0.000 2.495 332 V HA 0.574 4.701 4.120 0.012 0.000 0.298 332 V C -0.369 175.500 176.094 -0.375 0.000 1.031 332 V CA -0.671 61.306 62.300 -0.538 0.000 0.871 332 V CB 1.781 33.074 31.823 -0.884 0.000 0.988 332 V HN 0.539 nan 8.190 nan 0.000 0.432 333 V N 3.288 123.006 119.914 -0.325 0.000 2.604 333 V HA 0.764 4.891 4.120 0.012 0.000 0.305 333 V C 0.435 176.509 176.094 -0.034 0.000 1.043 333 V CA -0.721 61.499 62.300 -0.132 0.000 0.888 333 V CB 2.001 33.778 31.823 -0.077 0.000 0.995 333 V HN 1.022 nan 8.190 nan 0.000 0.429 334 A N 1.679 124.495 122.820 -0.007 0.000 2.407 334 A HA 0.443 4.770 4.320 0.012 0.000 0.248 334 A C 0.479 178.203 177.584 0.232 0.000 1.082 334 A CA 0.309 52.364 52.037 0.029 0.000 0.785 334 A CB 0.057 19.047 19.000 -0.017 0.000 1.020 334 A HN 1.116 nan 8.150 nan 0.000 0.489 335 H N 0.321 119.437 119.070 0.076 0.000 2.800 335 H HA 0.200 4.763 4.556 0.012 0.000 0.257 335 H C 0.203 175.696 175.328 0.274 0.000 0.967 335 H CA 1.474 57.639 56.048 0.195 0.000 1.192 335 H CB 0.794 30.562 29.762 0.010 0.000 1.441 335 H HN 0.483 nan 8.280 nan 0.000 0.461 336 T N 1.001 115.596 114.554 0.068 0.000 3.532 336 T HA 0.287 4.644 4.350 0.012 0.000 0.241 336 T C 0.106 174.757 174.700 -0.083 0.000 1.238 336 T CA -0.425 61.645 62.100 -0.050 0.000 1.405 336 T CB 0.140 69.026 68.868 0.030 0.000 0.971 336 T HN 0.203 nan 8.240 nan 0.000 0.640 337 K N 1.449 121.805 120.400 -0.074 0.000 2.564 337 K HA 0.490 4.817 4.320 0.012 0.000 0.205 337 K C 1.022 177.570 176.600 -0.085 0.000 1.053 337 K CA -0.472 55.769 56.287 -0.078 0.000 1.072 337 K CB 1.104 33.568 32.500 -0.060 0.000 0.822 337 K HN 0.573 nan 8.250 nan 0.000 0.497 338 G N 1.232 109.960 108.800 -0.120 0.000 2.698 338 G HA2 -0.264 3.703 3.960 0.012 0.000 0.225 338 G HA3 -0.264 3.703 3.960 0.012 0.000 0.225 338 G C -0.187 174.670 174.900 -0.071 0.000 1.345 338 G CA -0.618 44.417 45.100 -0.109 0.000 0.871 338 G HN 0.140 nan 8.290 nan 0.000 0.540 339 T N -0.147 114.371 114.554 -0.061 0.000 3.182 339 T HA 0.615 4.972 4.350 0.012 0.000 0.274 339 T C 0.435 175.113 174.700 -0.037 0.000 0.997 339 T CA 0.356 62.431 62.100 -0.041 0.000 1.082 339 T CB 0.131 68.971 68.868 -0.048 0.000 1.005 339 T HN 0.748 nan 8.240 nan 0.000 0.688 340 R N 1.030 121.514 120.500 -0.027 0.000 2.716 340 R HA 0.584 4.931 4.340 0.012 0.000 0.271 340 R C -1.642 174.641 176.300 -0.028 0.000 1.028 340 R CA -0.954 55.125 56.100 -0.034 0.000 0.883 340 R CB 2.146 32.420 30.300 -0.042 0.000 1.250 340 R HN 0.312 nan 8.270 nan 0.000 0.465 341 V N 2.365 122.250 119.914 -0.048 0.000 2.284 341 V HA 0.334 4.461 4.120 0.012 0.000 0.274 341 V C -0.727 175.328 176.094 -0.065 0.000 1.023 341 V CA -0.698 61.566 62.300 -0.059 0.000 0.808 341 V CB 1.404 33.172 31.823 -0.093 0.000 1.035 341 V HN 0.396 nan 8.190 nan 0.000 0.445 342 V N 4.231 124.114 119.914 -0.052 0.000 2.328 342 V HA 0.826 4.953 4.120 0.012 0.000 0.278 342 V C 0.447 176.497 176.094 -0.074 0.000 1.021 342 V CA -0.291 61.971 62.300 -0.062 0.000 0.838 342 V CB 1.328 33.109 31.823 -0.070 0.000 0.999 342 V HN 0.882 nan 8.190 nan 0.000 0.447 343 A N 4.218 127.000 122.820 -0.063 0.000 2.374 343 A HA 1.037 5.364 4.320 0.012 0.000 0.317 343 A C -0.269 177.300 177.584 -0.025 0.000 1.094 343 A CA -0.251 51.749 52.037 -0.061 0.000 0.765 343 A CB 1.912 20.888 19.000 -0.039 0.000 1.268 343 A HN 1.403 nan 8.150 nan 0.000 0.438 344 A N 0.980 123.781 122.820 -0.031 0.000 2.572 344 A HA 0.639 4.966 4.320 0.012 0.000 0.295 344 A C -1.375 176.276 177.584 0.111 0.000 1.072 344 A CA -0.344 51.728 52.037 0.058 0.000 0.691 344 A CB 0.954 19.960 19.000 0.010 0.000 1.291 344 A HN 1.276 nan 8.150 nan 0.000 0.404 345 W N 2.962 124.280 121.300 0.030 0.000 2.342 345 W HA 0.332 4.999 4.660 0.012 0.000 0.310 345 W C -1.042 175.532 176.519 0.090 0.000 1.128 345 W CA 0.002 57.376 57.345 0.047 0.000 1.322 345 W CB 1.094 30.611 29.460 0.094 0.000 1.251 345 W HN 0.802 nan 8.180 nan 0.000 0.439 346 D N 4.701 124.935 120.400 -0.278 0.000 2.416 346 D HA -0.077 4.570 4.640 0.012 0.000 0.240 346 D C 1.457 177.704 176.300 -0.088 0.000 1.250 346 D CA 0.310 54.288 54.000 -0.036 0.000 0.967 346 D CB 0.522 41.337 40.800 0.026 0.000 1.059 346 D HN 0.597 nan 8.370 nan 0.000 0.512 347 E N 2.693 123.031 120.200 0.229 0.000 2.358 347 E HA -0.090 4.267 4.350 0.012 0.000 0.195 347 E C 1.188 177.905 176.600 0.196 0.000 1.010 347 E CA 0.302 56.889 56.400 0.312 0.000 0.856 347 E CB 0.121 30.083 29.700 0.437 0.000 0.795 347 E HN 0.370 nan 8.360 nan 0.000 0.504 348 R N 0.540 121.120 120.500 0.132 0.000 2.254 348 R HA 0.239 4.586 4.340 0.012 0.000 0.195 348 R C 0.485 176.933 176.300 0.246 0.000 0.957 348 R CA 0.519 56.659 56.100 0.068 0.000 1.024 348 R CB 0.217 30.322 30.300 -0.325 0.000 0.952 348 R HN 0.193 nan 8.270 nan 0.000 0.484 349 A N 0.960 123.957 122.820 0.294 0.000 2.546 349 A HA -0.222 4.105 4.320 0.012 0.000 0.295 349 A C -0.677 177.135 177.584 0.382 0.000 1.455 349 A CA 0.422 52.663 52.037 0.340 0.000 0.730 349 A CB -2.080 17.080 19.000 0.266 0.000 1.111 349 A HN 0.313 nan 8.150 nan 0.000 0.411 350 Y N 0.412 120.805 120.300 0.155 0.000 2.326 350 Y HA 0.534 5.091 4.550 0.012 0.000 0.324 350 Y C -1.568 174.193 175.900 -0.231 0.000 1.291 350 Y CA -1.651 56.416 58.100 -0.055 0.000 1.348 350 Y CB 0.618 38.984 38.460 -0.155 0.000 1.294 350 Y HN 0.392 nan 8.280 nan 0.000 0.525 351 P HA 0.003 nan 4.420 nan 0.000 0.276 351 P C -1.346 175.609 177.300 -0.575 0.000 1.235 351 P CA 0.001 62.800 63.100 -0.501 0.000 0.772 351 P CB 0.399 31.980 31.700 -0.197 0.000 0.871 352 W N 2.689 123.586 121.300 -0.672 0.000 2.632 352 W HA 0.473 5.140 4.660 0.012 0.000 0.328 352 W C 1.523 178.032 176.519 -0.016 0.000 1.044 352 W CA -0.535 56.666 57.345 -0.241 0.000 1.225 352 W CB 1.924 31.398 29.460 0.022 0.000 1.396 352 W HN 0.335 nan 8.180 nan 0.000 0.499 353 R N 0.730 121.271 120.500 0.069 0.000 2.312 353 R HA 0.111 4.458 4.340 0.012 0.000 0.205 353 R C -0.207 176.239 176.300 0.244 0.000 0.904 353 R CA 0.802 56.979 56.100 0.128 0.000 1.052 353 R CB 0.446 30.623 30.300 -0.205 0.000 1.014 353 R HN 0.414 nan 8.270 nan 0.000 0.503 354 E N 0.382 120.727 120.200 0.242 0.000 2.456 354 E HA 0.276 4.633 4.350 0.012 0.000 0.276 354 E C -0.804 175.617 176.600 -0.297 0.000 0.981 354 E CA -0.684 55.738 56.400 0.037 0.000 0.814 354 E CB 1.541 31.307 29.700 0.110 0.000 1.382 354 E HN 0.037 nan 8.360 nan 0.000 0.459 355 E N -0.579 119.073 120.200 -0.913 0.000 8.584 355 E HA -0.153 4.204 4.350 0.012 0.000 0.512 355 E C -0.992 174.721 176.600 -1.479 0.000 1.302 355 E CA 0.251 56.039 56.400 -1.021 0.000 2.409 355 E CB -0.992 28.301 29.700 -0.678 0.000 0.984 355 E HN 0.342 nan 8.360 nan 0.000 0.262 356 F N 1.253 120.756 119.950 -0.745 0.000 2.399 356 F HA 0.271 4.805 4.527 0.012 0.000 0.342 356 F C 1.297 176.591 175.800 -0.843 0.000 1.106 356 F CA 0.309 57.982 58.000 -0.546 0.000 1.196 356 F CB 0.606 39.463 39.000 -0.238 0.000 1.163 356 F HN 0.137 nan 8.300 nan 0.000 0.547 357 H N 4.293 123.280 119.070 -0.138 0.000 2.589 357 H HA 0.463 5.026 4.556 0.012 0.000 0.335 357 H C -1.174 173.976 175.328 -0.297 0.000 1.019 357 H CA -0.746 55.154 56.048 -0.247 0.000 1.213 357 H CB 1.763 31.276 29.762 -0.414 0.000 1.472 357 H HN 0.374 nan 8.280 nan 0.000 0.508 358 L N 4.590 125.748 121.223 -0.109 0.000 2.325 358 L HA 0.265 4.612 4.340 0.012 0.000 0.281 358 L C -0.750 176.209 176.870 0.148 0.000 1.004 358 L CA -0.456 54.324 54.840 -0.101 0.000 0.823 358 L CB 1.461 43.236 42.059 -0.474 0.000 1.236 358 L HN 0.321 nan 8.230 nan 0.000 0.415 359 L N 5.015 126.397 121.223 0.266 0.000 2.341 359 L HA 0.588 4.935 4.340 0.012 0.000 0.278 359 L C -2.259 174.812 176.870 0.336 0.000 1.005 359 L CA -2.120 52.888 54.840 0.281 0.000 0.818 359 L CB 1.429 43.543 42.059 0.093 0.000 1.259 359 L HN 0.322 nan 8.230 nan 0.000 0.418 360 P HA 0.097 nan 4.420 nan 0.000 0.268 360 P C -0.270 176.954 177.300 -0.126 0.000 1.204 360 P CA -0.163 62.817 63.100 -0.200 0.000 0.768 360 P CB 0.958 32.596 31.700 -0.102 0.000 0.842 361 K N 1.539 121.754 120.400 -0.309 0.000 2.230 361 K HA 0.060 4.387 4.320 0.012 0.000 0.253 361 K C 0.530 177.072 176.600 -0.097 0.000 1.008 361 K CA -0.272 55.875 56.287 -0.232 0.000 0.910 361 K CB 0.219 32.493 32.500 -0.375 0.000 0.994 361 K HN 0.417 nan 8.250 nan 0.000 0.495 362 E N 0.091 120.286 120.200 -0.009 0.000 2.480 362 E HA 0.001 4.359 4.350 0.012 0.000 0.258 362 E C 0.731 177.308 176.600 -0.039 0.000 0.984 362 E CA 1.545 57.945 56.400 -0.000 0.000 0.930 362 E CB 0.054 29.772 29.700 0.030 0.000 0.936 362 E HN 0.671 nan 8.360 nan 0.000 0.466 363 G N 2.706 111.481 108.800 -0.042 0.000 2.241 363 G HA2 -0.253 3.714 3.960 0.012 0.000 0.244 363 G HA3 -0.253 3.714 3.960 0.012 0.000 0.244 363 G C 0.019 174.855 174.900 -0.106 0.000 0.998 363 G CA 0.030 45.097 45.100 -0.056 0.000 0.621 363 G HN 0.569 nan 8.290 nan 0.000 0.519 364 V N 1.582 121.413 119.914 -0.138 0.000 2.461 364 V HA 0.663 4.790 4.120 0.012 0.000 0.275 364 V C 0.707 176.683 176.094 -0.196 0.000 1.047 364 V CA -0.104 62.083 62.300 -0.189 0.000 0.955 364 V CB 1.278 32.917 31.823 -0.306 0.000 0.988 364 V HN 0.416 nan 8.190 nan 0.000 0.471 365 R N 4.455 124.783 120.500 -0.286 0.000 2.740 365 R HA 0.730 5.077 4.340 0.012 0.000 0.282 365 R C -1.423 174.839 176.300 -0.063 0.000 0.969 365 R CA -0.726 55.230 56.100 -0.240 0.000 0.918 365 R CB 1.724 31.754 30.300 -0.451 0.000 1.175 365 R HN 0.424 nan 8.270 nan 0.000 0.464 366 L N 0.981 122.243 121.223 0.065 0.000 2.319 366 L HA 0.427 4.774 4.340 0.012 0.000 0.267 366 L C -0.548 176.372 176.870 0.083 0.000 1.011 366 L CA -0.658 54.264 54.840 0.137 0.000 0.818 366 L CB 1.609 43.791 42.059 0.204 0.000 1.316 366 L HN 0.609 nan 8.230 nan 0.000 0.432 367 D N 1.784 122.232 120.400 0.080 0.000 2.462 367 D HA 0.382 5.030 4.640 0.012 0.000 0.249 367 D C -1.848 174.421 176.300 -0.051 0.000 1.117 367 D CA -1.765 52.232 54.000 -0.005 0.000 0.900 367 D CB 1.619 42.432 40.800 0.022 0.000 1.039 367 D HN 0.107 nan 8.370 nan 0.000 0.516 368 P HA -0.209 nan 4.420 nan 0.000 0.216 368 P C 1.433 178.672 177.300 -0.102 0.000 1.153 368 P CA 1.303 64.185 63.100 -0.364 0.000 0.858 368 P CB 0.158 31.120 31.700 -1.230 0.000 0.789 369 S N -1.661 113.982 115.700 -0.095 0.000 2.368 369 S HA -0.115 4.362 4.470 0.012 0.000 0.224 369 S C 2.110 176.757 174.600 0.078 0.000 1.029 369 S CA 1.656 59.862 58.200 0.009 0.000 0.988 369 S CB -1.455 61.745 63.200 0.000 0.000 0.838 369 S HN 0.021 nan 8.310 nan 0.000 0.462 370 S N 1.832 117.582 115.700 0.083 0.000 2.368 370 S HA 0.043 4.520 4.470 0.012 0.000 0.225 370 S C 1.747 176.489 174.600 0.235 0.000 1.030 370 S CA 1.207 59.497 58.200 0.149 0.000 0.999 370 S CB -0.650 62.623 63.200 0.120 0.000 0.844 370 S HN 0.430 nan 8.310 nan 0.000 0.459 371 L N 1.750 123.111 121.223 0.229 0.000 2.056 371 L HA 0.003 4.350 4.340 0.012 0.000 0.207 371 L C 2.191 179.223 176.870 0.270 0.000 1.078 371 L CA 1.517 56.544 54.840 0.311 0.000 0.749 371 L CB -0.743 41.503 42.059 0.311 0.000 0.901 371 L HN 0.117 nan 8.230 nan 0.000 0.433 372 V N -0.227 119.808 119.914 0.201 0.000 2.343 372 V HA -0.268 3.859 4.120 0.012 0.000 0.247 372 V C 2.615 178.791 176.094 0.136 0.000 1.051 372 V CA 1.649 64.044 62.300 0.159 0.000 1.036 372 V CB -0.654 31.271 31.823 0.170 0.000 0.654 372 V HN 0.535 nan 8.190 nan 0.000 0.451 373 Q N -1.144 118.752 119.800 0.160 0.000 2.172 373 Q HA -0.191 4.156 4.340 0.012 0.000 0.200 373 Q C 1.954 178.051 176.000 0.162 0.000 0.964 373 Q CA 1.574 57.462 55.803 0.143 0.000 0.855 373 Q CB -0.614 28.211 28.738 0.144 0.000 0.918 373 Q HN 0.870 nan 8.270 nan 0.000 0.444 374 W N 1.444 122.744 121.300 0.000 0.000 2.378 374 W HA -0.139 4.528 4.660 0.011 0.000 0.313 374 W C 1.499 177.972 176.519 -0.077 0.000 1.197 374 W CA 0.795 58.084 57.345 -0.093 0.000 1.304 374 W CB -0.158 29.249 29.460 -0.089 0.000 1.148 374 W HN 0.097 nan 8.180 nan 0.000 0.494 375 L N 1.232 122.370 121.223 -0.142 0.000 2.083 375 L HA -0.263 4.084 4.340 0.012 0.000 0.209 375 L C 1.917 178.651 176.870 -0.226 0.000 1.083 375 L CA 1.268 55.948 54.840 -0.267 0.000 0.752 375 L CB -1.012 40.995 42.059 -0.087 0.000 0.899 375 L HN 0.003 nan 8.230 nan 0.000 0.433 376 N N -0.147 118.483 118.700 -0.117 0.000 2.461 376 N HA -0.023 4.724 4.740 0.012 0.000 0.188 376 N C 0.736 176.184 175.510 -0.105 0.000 1.134 376 N CA 0.329 53.330 53.050 -0.082 0.000 0.878 376 N CB -0.036 38.446 38.487 -0.008 0.000 0.972 376 N HN 0.308 nan 8.380 nan 0.000 0.456 377 S N 0.501 116.095 115.700 -0.177 0.000 2.568 377 S HA 0.070 4.547 4.470 0.012 0.000 0.282 377 S C 1.224 175.727 174.600 -0.163 0.000 1.338 377 S CA -0.312 57.791 58.200 -0.161 0.000 1.045 377 S CB 1.477 64.545 63.200 -0.219 0.000 0.873 377 S HN 0.025 nan 8.310 nan 0.000 0.516 378 E N 2.048 122.191 120.200 -0.094 0.000 2.110 378 E HA -0.121 4.236 4.350 0.012 0.000 0.193 378 E C 2.400 178.941 176.600 -0.097 0.000 0.988 378 E CA 1.428 57.782 56.400 -0.076 0.000 0.804 378 E CB -0.977 28.701 29.700 -0.037 0.000 0.745 378 E HN 0.861 nan 8.360 nan 0.000 0.458 379 A N 0.997 123.745 122.820 -0.118 0.000 1.917 379 A HA -0.242 4.085 4.320 0.012 0.000 0.219 379 A C 2.205 179.669 177.584 -0.199 0.000 1.182 379 A CA 2.167 54.127 52.037 -0.130 0.000 0.633 379 A CB -0.445 18.487 19.000 -0.113 0.000 0.819 379 A HN 0.223 nan 8.150 nan 0.000 0.448 380 M N -0.808 118.579 119.600 -0.354 0.000 2.156 380 M HA -0.107 4.380 4.480 0.012 0.000 0.264 380 M C 2.040 178.262 176.300 -0.130 0.000 1.067 380 M CA 1.566 56.665 55.300 -0.335 0.000 1.131 380 M CB -0.454 31.828 32.600 -0.529 0.000 1.368 380 M HN 0.387 nan 8.290 nan 0.000 0.416 381 Q N 0.330 120.055 119.800 -0.125 0.000 2.061 381 Q HA -0.231 4.116 4.340 0.012 0.000 0.204 381 Q C 2.146 178.113 176.000 -0.056 0.000 0.984 381 Q CA 1.786 57.543 55.803 -0.077 0.000 0.846 381 Q CB -0.926 27.769 28.738 -0.072 0.000 0.902 381 Q HN 0.622 nan 8.270 nan 0.000 0.421 382 K N -0.090 120.281 120.400 -0.048 0.000 2.032 382 K HA -0.248 4.079 4.320 0.012 0.000 0.209 382 K C 2.115 178.702 176.600 -0.022 0.000 1.048 382 K CA 1.671 57.937 56.287 -0.035 0.000 0.927 382 K CB -0.223 32.265 32.500 -0.019 0.000 0.712 382 K HN 0.229 nan 8.250 nan 0.000 0.441 383 H N 0.605 119.617 119.070 -0.097 0.000 2.289 383 H HA -0.140 4.423 4.556 0.012 0.000 0.296 383 H C 1.849 177.114 175.328 -0.105 0.000 1.091 383 H CA 2.790 58.785 56.048 -0.089 0.000 1.274 383 H CB -0.287 29.422 29.762 -0.089 0.000 1.364 383 H HN 0.138 nan 8.280 nan 0.000 0.490 384 V N -1.425 118.435 119.914 -0.089 0.000 2.548 384 V HA -0.064 4.063 4.120 0.012 0.000 0.249 384 V C 2.453 178.478 176.094 -0.116 0.000 1.055 384 V CA 1.786 64.048 62.300 -0.064 0.000 1.065 384 V CB -0.505 31.379 31.823 0.100 0.000 0.681 384 V HN 0.281 nan 8.190 nan 0.000 0.462 385 R N 0.406 120.827 120.500 -0.132 0.000 2.092 385 R HA -0.070 4.277 4.340 0.012 0.000 0.231 385 R C 2.461 178.598 176.300 -0.272 0.000 1.119 385 R CA 1.875 57.869 56.100 -0.177 0.000 0.970 385 R CB -0.650 29.570 30.300 -0.133 0.000 0.864 385 R HN 0.644 nan 8.270 nan 0.000 0.440 386 T N 1.696 116.098 114.554 -0.255 0.000 2.674 386 T HA -0.121 4.236 4.350 0.012 0.000 0.265 386 T C 1.922 176.391 174.700 -0.384 0.000 1.039 386 T CA 1.124 63.063 62.100 -0.268 0.000 1.150 386 T CB -0.173 68.604 68.868 -0.152 0.000 0.864 386 T HN 0.139 nan 8.240 nan 0.000 0.427 387 L N -0.866 120.028 121.223 -0.549 0.000 2.056 387 L HA -0.047 4.300 4.340 0.012 0.000 0.207 387 L C 1.851 178.187 176.870 -0.889 0.000 1.078 387 L CA 1.430 55.777 54.840 -0.822 0.000 0.749 387 L CB -0.292 40.945 42.059 -1.369 0.000 0.901 387 L HN 0.336 nan 8.230 nan 0.000 0.433 388 Y N -1.953 118.076 120.300 -0.452 0.000 2.500 388 Y HA 0.251 4.808 4.550 0.012 0.000 0.246 388 Y C 1.370 176.574 175.900 -1.160 0.000 1.146 388 Y CA -1.021 56.603 58.100 -0.792 0.000 1.230 388 Y CB -0.033 38.188 38.460 -0.398 0.000 1.214 388 Y HN -0.019 nan 8.280 nan 0.000 0.526 389 R N 0.982 121.072 120.500 -0.684 0.000 3.641 389 R HA -0.292 4.055 4.340 0.012 0.000 0.527 389 R C 0.041 176.128 176.300 -0.356 0.000 0.241 389 R CA 2.173 57.936 56.100 -0.561 0.000 1.639 389 R CB -1.388 28.462 30.300 -0.750 0.000 0.890 389 R HN 0.447 nan 8.270 nan 0.000 0.608 390 D N -0.272 119.991 120.400 -0.227 0.000 2.720 390 D HA 0.119 4.766 4.640 0.012 0.000 0.285 390 D C 0.851 177.248 176.300 0.162 0.000 1.359 390 D CA -0.228 53.763 54.000 -0.014 0.000 0.818 390 D CB -0.085 40.748 40.800 0.057 0.000 1.108 390 D HN 0.164 nan 8.370 nan 0.000 0.474 391 F N 1.639 121.647 119.950 0.096 0.000 2.063 391 F HA -0.096 4.438 4.527 0.011 0.000 0.298 391 F C 1.567 177.390 175.800 0.039 0.000 1.109 391 F CA 0.630 58.673 58.000 0.071 0.000 1.212 391 F CB -0.953 38.068 39.000 0.035 0.000 0.973 391 F HN 0.048 nan 8.300 nan 0.000 0.480 392 V N -3.696 116.357 119.914 0.230 0.000 3.001 392 V HA 0.515 4.642 4.120 0.012 0.000 0.314 392 V C -2.441 173.677 176.094 0.039 0.000 1.099 392 V CA -1.856 60.533 62.300 0.148 0.000 0.989 392 V CB 1.904 33.844 31.823 0.195 0.000 1.040 392 V HN -0.154 nan 8.190 nan 0.000 0.434 393 P HA 0.370 nan 4.420 nan 0.000 0.249 393 P C -0.490 176.522 177.300 -0.480 0.000 1.583 393 P CA 0.369 63.322 63.100 -0.246 0.000 0.988 393 P CB -0.502 31.025 31.700 -0.289 0.000 1.530 394 H N -1.272 117.736 119.070 -0.104 0.000 2.946 394 H HA 0.533 5.096 4.556 0.012 0.000 0.365 394 H C -0.978 174.296 175.328 -0.089 0.000 1.197 394 H CA -1.027 54.904 56.048 -0.195 0.000 1.131 394 H CB 1.524 31.087 29.762 -0.332 0.000 1.849 394 H HN -0.134 nan 8.280 nan 0.000 0.555 395 L N 2.142 123.446 121.223 0.135 0.000 2.257 395 L HA 0.369 4.716 4.340 0.012 0.000 0.290 395 L C 0.136 177.235 176.870 0.382 0.000 1.044 395 L CA -0.160 54.773 54.840 0.154 0.000 0.810 395 L CB 0.609 42.754 42.059 0.144 0.000 1.193 395 L HN 0.849 nan 8.230 nan 0.000 0.425 396 T N 1.419 116.079 114.554 0.177 0.000 2.881 396 T HA 0.241 4.598 4.350 0.012 0.000 0.278 396 T C 1.071 175.758 174.700 -0.021 0.000 0.982 396 T CA -0.570 61.680 62.100 0.250 0.000 0.989 396 T CB 0.936 69.859 68.868 0.091 0.000 1.058 396 T HN 0.575 nan 8.240 nan 0.000 0.529 397 L N 0.623 121.837 121.223 -0.014 0.000 2.042 397 L HA 0.035 4.382 4.340 0.012 0.000 0.210 397 L C 2.687 179.448 176.870 -0.182 0.000 1.076 397 L CA 1.749 56.438 54.840 -0.252 0.000 0.749 397 L CB -0.951 41.090 42.059 -0.029 0.000 0.893 397 L HN 0.617 nan 8.230 nan 0.000 0.432 398 R N -0.919 119.525 120.500 -0.095 0.000 2.105 398 R HA -0.109 4.238 4.340 0.012 0.000 0.239 398 R C 2.166 178.404 176.300 -0.103 0.000 1.135 398 R CA 2.008 58.065 56.100 -0.071 0.000 0.967 398 R CB -0.627 29.653 30.300 -0.034 0.000 0.861 398 R HN 0.444 nan 8.270 nan 0.000 0.442 399 M N -0.786 118.687 119.600 -0.212 0.000 2.123 399 M HA -0.082 4.405 4.480 0.012 0.000 0.263 399 M C 1.942 178.172 176.300 -0.115 0.000 1.069 399 M CA 1.175 56.326 55.300 -0.249 0.000 1.133 399 M CB -0.435 31.862 32.600 -0.504 0.000 1.356 399 M HN 0.086 nan 8.290 nan 0.000 0.415 400 L N 1.634 122.729 121.223 -0.214 0.000 2.017 400 L HA -0.203 4.144 4.340 0.012 0.000 0.208 400 L C 2.450 179.223 176.870 -0.160 0.000 1.073 400 L CA 2.086 56.778 54.840 -0.247 0.000 0.745 400 L CB -0.808 40.927 42.059 -0.539 0.000 0.894 400 L HN 0.455 nan 8.230 nan 0.000 0.432 401 E N -0.778 119.334 120.200 -0.146 0.000 2.338 401 E HA -0.232 4.125 4.350 0.012 0.000 0.197 401 E C 1.755 178.353 176.600 -0.004 0.000 1.007 401 E CA 0.973 57.331 56.400 -0.071 0.000 0.849 401 E CB -0.285 29.379 29.700 -0.061 0.000 0.774 401 E HN 0.561 nan 8.360 nan 0.000 0.506 402 R N 0.567 121.083 120.500 0.027 0.000 2.334 402 R HA 0.277 4.624 4.340 0.012 0.000 0.216 402 R C 0.331 176.712 176.300 0.135 0.000 0.905 402 R CA -0.245 55.910 56.100 0.092 0.000 1.064 402 R CB 0.213 30.593 30.300 0.134 0.000 1.046 402 R HN 0.148 nan 8.270 nan 0.000 0.508 403 L N 4.230 125.513 121.223 0.101 0.000 2.534 403 L HA 0.107 4.454 4.340 0.012 0.000 0.271 403 L C -2.038 174.910 176.870 0.130 0.000 1.178 403 L CA -1.544 53.362 54.840 0.110 0.000 0.907 403 L CB 0.008 42.092 42.059 0.041 0.000 1.164 403 L HN -0.218 nan 8.230 nan 0.000 0.482 404 P HA 0.258 nan 4.420 nan 0.000 0.285 404 P C -0.899 176.642 177.300 0.401 0.000 1.259 404 P CA -0.280 62.941 63.100 0.202 0.000 0.794 404 P CB 1.745 33.529 31.700 0.141 0.000 0.940 405 V N 4.645 124.768 119.914 0.349 0.000 2.709 405 V HA 0.456 4.583 4.120 0.012 0.000 0.308 405 V C 0.473 176.802 176.094 0.392 0.000 1.062 405 V CA -0.764 61.789 62.300 0.422 0.000 0.901 405 V CB 2.151 34.218 31.823 0.406 0.000 1.003 405 V HN 0.464 nan 8.190 nan 0.000 0.425 406 R N 2.333 122.990 120.500 0.262 0.000 2.643 406 R HA 0.481 4.828 4.340 0.012 0.000 0.272 406 R C 1.303 177.549 176.300 -0.090 0.000 0.995 406 R CA -0.856 55.312 56.100 0.114 0.000 1.032 406 R CB 1.640 31.855 30.300 -0.143 0.000 1.126 406 R HN 0.786 nan 8.270 nan 0.000 0.505 407 R N 1.539 121.739 120.500 -0.500 0.000 2.096 407 R HA -0.152 4.195 4.340 0.012 0.000 0.235 407 R C 1.286 177.275 176.300 -0.519 0.000 1.127 407 R CA 1.562 57.082 56.100 -0.967 0.000 0.968 407 R CB -0.367 29.330 30.300 -1.005 0.000 0.861 407 R HN 0.681 nan 8.270 nan 0.000 0.440 408 E N 1.541 121.437 120.200 -0.506 0.000 2.209 408 E HA -0.234 4.123 4.350 0.012 0.000 0.196 408 E C 0.854 177.189 176.600 -0.443 0.000 0.993 408 E CA 1.275 57.374 56.400 -0.502 0.000 0.819 408 E CB -0.550 28.753 29.700 -0.662 0.000 0.745 408 E HN 0.669 nan 8.360 nan 0.000 0.477 409 Y N 0.553 120.695 120.300 -0.264 0.000 2.537 409 Y HA 0.336 4.893 4.550 0.012 0.000 0.303 409 Y C 1.192 177.083 175.900 -0.016 0.000 1.176 409 Y CA -0.046 57.899 58.100 -0.258 0.000 1.273 409 Y CB 0.640 38.619 38.460 -0.801 0.000 1.110 409 Y HN 0.241 nan 8.280 nan 0.000 0.518 410 G N 0.640 109.503 108.800 0.105 0.000 2.157 410 G HA2 -0.196 3.771 3.960 0.012 0.000 0.118 410 G HA3 -0.196 3.771 3.960 0.012 0.000 0.118 410 G C -0.563 174.498 174.900 0.269 0.000 1.032 410 G CA -0.293 44.908 45.100 0.168 0.000 0.697 410 G HN 0.345 nan 8.290 nan 0.000 0.495 411 F N 0.678 120.674 119.950 0.077 0.000 2.601 411 F HA 0.889 5.423 4.527 0.012 0.000 0.309 411 F C -0.643 175.206 175.800 0.082 0.000 1.089 411 F CA -1.106 56.929 58.000 0.059 0.000 0.940 411 F CB 1.504 40.524 39.000 0.033 0.000 1.273 411 F HN 0.446 nan 8.300 nan 0.000 0.450 412 H N 0.476 119.569 119.070 0.040 0.000 2.980 412 H HA 0.701 5.264 4.556 0.012 0.000 0.367 412 H C -1.596 173.795 175.328 0.105 0.000 1.206 412 H CA -0.379 55.629 56.048 -0.067 0.000 1.126 412 H CB 1.797 31.487 29.762 -0.120 0.000 1.838 412 H HN 0.911 nan 8.280 nan 0.000 0.552 413 T N 0.000 114.602 114.554 0.080 0.000 3.816 413 T HA 0.000 4.357 4.350 0.012 0.000 0.228 413 T CA 0.000 62.116 62.100 0.027 0.000 1.349 413 T CB 0.000 68.924 68.868 0.093 0.000 0.612 413 T HN 0.000 nan 8.240 nan 0.000 0.658