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 2ibt_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 0.000 176.019 176.094 -0.124 0.000 1.182 21 V CA 0.000 62.205 62.300 -0.158 0.000 1.235 21 V CB 0.000 31.670 31.823 -0.255 0.000 1.184 22 E N 3.712 123.883 120.200 -0.049 0.000 2.366 22 E HA 0.557 4.909 4.350 0.002 0.000 0.266 22 E C -0.643 176.033 176.600 0.126 0.000 1.051 22 E CA -0.329 56.093 56.400 0.036 0.000 0.884 22 E CB 1.387 31.117 29.700 0.051 0.000 1.006 22 E HN 0.716 nan 8.360 nan 0.000 0.417 23 T N 4.233 118.881 114.554 0.157 0.000 2.779 23 T HA 0.314 4.666 4.350 0.002 0.000 0.280 23 T C -2.381 172.384 174.700 0.110 0.000 0.987 23 T CA -1.465 60.792 62.100 0.263 0.000 0.966 23 T CB 1.282 70.290 68.868 0.234 0.000 0.933 23 T HN 0.421 nan 8.240 nan 0.000 0.442 24 P HA 0.074 nan 4.420 nan 0.000 0.265 24 P C -1.621 175.678 177.300 -0.001 0.000 1.187 24 P CA -1.182 61.929 63.100 0.018 0.000 0.766 24 P CB 0.260 31.945 31.700 -0.025 0.000 0.820 25 P HA -0.201 nan 4.420 nan 0.000 0.218 25 P C 1.063 178.364 177.300 0.002 0.000 1.148 25 P CA 1.557 64.636 63.100 -0.035 0.000 0.822 25 P CB 0.028 31.707 31.700 -0.034 0.000 0.784 26 E N 0.191 120.414 120.200 0.038 0.000 2.204 26 E HA -0.065 4.286 4.350 0.002 0.000 0.194 26 E C 2.052 178.830 176.600 0.297 0.000 0.989 26 E CA 0.867 57.330 56.400 0.105 0.000 0.824 26 E CB -1.506 28.188 29.700 -0.009 0.000 0.756 26 E HN 0.130 nan 8.360 nan 0.000 0.477 27 V N 1.805 121.865 119.914 0.244 0.000 2.307 27 V HA -0.206 3.915 4.120 0.002 0.000 0.245 27 V C 2.710 178.907 176.094 0.173 0.000 1.045 27 V CA 1.420 63.828 62.300 0.180 0.000 1.024 27 V CB -0.471 31.357 31.823 0.008 0.000 0.651 27 V HN 0.079 nan 8.190 nan 0.000 0.449 28 V N 0.426 120.360 119.914 0.034 0.000 2.287 28 V HA -0.292 3.830 4.120 0.002 0.000 0.248 28 V C 2.316 178.419 176.094 0.014 0.000 1.053 28 V CA 2.347 64.570 62.300 -0.128 0.000 1.027 28 V CB -0.775 30.797 31.823 -0.418 0.000 0.646 28 V HN 0.538 nan 8.190 nan 0.000 0.447 29 D N -0.563 119.863 120.400 0.045 0.000 2.117 29 D HA -0.173 4.468 4.640 0.002 0.000 0.197 29 D C 1.859 178.241 176.300 0.137 0.000 0.987 29 D CA 1.257 55.295 54.000 0.064 0.000 0.829 29 D CB -0.378 40.455 40.800 0.055 0.000 0.961 29 D HN 0.440 nan 8.370 nan 0.000 0.460 30 F N 1.127 121.111 119.950 0.056 0.000 2.095 30 F HA -0.156 4.372 4.527 0.001 0.000 0.298 30 F C 2.297 178.083 175.800 -0.024 0.000 1.104 30 F CA 1.340 59.355 58.000 0.025 0.000 1.232 30 F CB -0.447 38.586 39.000 0.054 0.000 0.987 30 F HN -0.139 nan 8.300 nan 0.000 0.475 31 M N -0.625 118.906 119.600 -0.116 0.000 2.117 31 M HA -0.212 4.269 4.480 0.002 0.000 0.262 31 M C 2.082 178.361 176.300 -0.034 0.000 1.065 31 M CA 1.613 56.818 55.300 -0.159 0.000 1.114 31 M CB -0.669 32.041 32.600 0.185 0.000 1.361 31 M HN 0.041 nan 8.290 nan 0.000 0.408 32 V N 0.328 120.305 119.914 0.105 0.000 2.407 32 V HA -0.260 3.861 4.120 0.002 0.000 0.248 32 V C 2.547 178.728 176.094 0.144 0.000 1.055 32 V CA 2.151 64.571 62.300 0.201 0.000 1.049 32 V CB -0.931 30.984 31.823 0.154 0.000 0.662 32 V HN 0.656 nan 8.190 nan 0.000 0.455 33 S N -0.172 115.527 115.700 -0.002 0.000 2.442 33 S HA -0.089 4.383 4.470 0.002 0.000 0.236 33 S C 1.718 176.259 174.600 -0.099 0.000 1.007 33 S CA 1.378 59.562 58.200 -0.027 0.000 0.965 33 S CB -0.469 62.711 63.200 -0.033 0.000 0.773 33 S HN 0.581 nan 8.310 nan 0.000 0.504 34 L N 0.754 121.841 121.223 -0.227 0.000 2.529 34 L HA 0.420 4.762 4.340 0.002 0.000 0.223 34 L C 1.275 178.091 176.870 -0.090 0.000 1.113 34 L CA 0.073 54.761 54.840 -0.254 0.000 0.861 34 L CB -0.372 41.386 42.059 -0.502 0.000 1.012 34 L HN 0.353 nan 8.230 nan 0.000 0.461 35 A N 1.286 124.120 122.820 0.024 0.000 2.293 35 A HA 0.591 4.912 4.320 0.002 0.000 0.302 35 A C -0.112 177.521 177.584 0.083 0.000 1.119 35 A CA -0.256 51.843 52.037 0.104 0.000 0.823 35 A CB 0.487 19.649 19.000 0.270 0.000 1.097 35 A HN 0.317 nan 8.150 nan 0.000 0.491 36 E N -0.255 119.978 120.200 0.056 0.000 2.412 36 E HA 0.718 5.069 4.350 0.002 0.000 0.279 36 E C -1.114 175.514 176.600 0.047 0.000 0.984 36 E CA -0.935 55.478 56.400 0.021 0.000 0.788 36 E CB 1.873 31.564 29.700 -0.015 0.000 1.277 36 E HN 1.257 nan 8.360 nan 0.000 0.455 37 A N 1.747 124.638 122.820 0.118 0.000 2.589 37 A HA 0.674 4.995 4.320 0.002 0.000 0.296 37 A C -2.817 174.918 177.584 0.251 0.000 1.062 37 A CA -1.183 50.937 52.037 0.139 0.000 0.686 37 A CB 1.321 20.354 19.000 0.056 0.000 1.282 37 A HN 0.559 nan 8.150 nan 0.000 0.404 38 P HA 0.263 nan 4.420 nan 0.000 0.274 38 P C -0.205 177.158 177.300 0.106 0.000 1.237 38 P CA -0.583 62.589 63.100 0.120 0.000 0.793 38 P CB 0.461 32.194 31.700 0.055 0.000 0.977 39 R N 0.756 121.244 120.500 -0.019 0.000 2.523 39 R HA 0.094 4.436 4.340 0.002 0.000 0.281 39 R C 1.034 177.245 176.300 -0.149 0.000 0.969 39 R CA 1.259 57.245 56.100 -0.189 0.000 1.093 39 R CB -1.102 29.116 30.300 -0.138 0.000 0.917 39 R HN 0.851 nan 8.270 nan 0.000 0.408 40 G N 2.591 111.246 108.800 -0.242 0.000 2.184 40 G HA2 -0.281 3.680 3.960 0.002 0.000 0.264 40 G HA3 -0.281 3.680 3.960 0.002 0.000 0.264 40 G C 0.444 175.330 174.900 -0.023 0.000 0.975 40 G CA 0.159 45.190 45.100 -0.114 0.000 0.642 40 G HN 1.033 nan 8.290 nan 0.000 0.536 41 G N -0.398 108.433 108.800 0.053 0.000 2.554 41 G HA2 0.450 4.411 3.960 0.002 0.000 0.238 41 G HA3 0.450 4.411 3.960 0.002 0.000 0.238 41 G C 0.252 175.199 174.900 0.078 0.000 1.259 41 G CA -0.321 44.837 45.100 0.097 0.000 0.843 41 G HN 0.590 nan 8.290 nan 0.000 0.582 42 R N -0.054 120.480 120.500 0.057 0.000 2.234 42 R HA 0.398 4.739 4.340 0.002 0.000 0.324 42 R C -0.763 175.670 176.300 0.221 0.000 1.054 42 R CA -0.416 55.755 56.100 0.119 0.000 0.912 42 R CB 1.571 31.871 30.300 0.000 0.000 1.030 42 R HN 0.226 nan 8.270 nan 0.000 0.455 43 V N 5.396 125.381 119.914 0.119 0.000 2.407 43 V HA 0.315 4.436 4.120 0.002 0.000 0.291 43 V C -0.913 175.213 176.094 0.052 0.000 1.018 43 V CA -0.835 61.432 62.300 -0.055 0.000 0.842 43 V CB 1.573 33.131 31.823 -0.442 0.000 0.996 43 V HN 0.480 nan 8.190 nan 0.000 0.426 44 L N 4.300 125.469 121.223 -0.090 0.000 2.341 44 L HA 0.635 4.976 4.340 0.002 0.000 0.278 44 L C -0.244 176.532 176.870 -0.156 0.000 1.005 44 L CA -0.022 54.673 54.840 -0.241 0.000 0.818 44 L CB 1.798 43.387 42.059 -0.784 0.000 1.259 44 L HN 0.779 nan 8.230 nan 0.000 0.418 45 E N 6.615 126.745 120.200 -0.116 0.000 2.101 45 E HA 0.463 4.814 4.350 0.002 0.000 0.260 45 E C -2.534 173.916 176.600 -0.250 0.000 0.897 45 E CA -2.170 54.145 56.400 -0.141 0.000 0.744 45 E CB 1.199 30.875 29.700 -0.039 0.000 1.140 45 E HN 0.415 nan 8.360 nan 0.000 0.419 46 P HA 0.130 nan 4.420 nan 0.000 0.277 46 P C -0.716 176.373 177.300 -0.351 0.000 1.240 46 P CA 0.104 62.849 63.100 -0.593 0.000 0.798 46 P CB 1.196 32.154 31.700 -1.238 0.000 0.979 47 A N 1.311 124.009 122.820 -0.202 0.000 2.687 47 A HA -0.242 4.079 4.320 0.002 0.000 0.299 47 A C 1.388 178.862 177.584 -0.183 0.000 1.497 47 A CA 1.025 52.972 52.037 -0.149 0.000 0.751 47 A CB -2.436 16.401 19.000 -0.271 0.000 1.048 47 A HN 0.788 nan 8.150 nan 0.000 0.464 48 C N -2.908 116.295 119.300 -0.161 0.000 2.495 48 C HA 0.483 4.944 4.460 0.002 0.000 0.275 48 C C 2.355 177.254 174.990 -0.153 0.000 1.392 48 C CA 0.710 59.637 59.018 -0.151 0.000 1.766 48 C CB -1.244 26.416 27.740 -0.133 0.000 1.933 48 C HN 2.633 nan 8.230 nan 0.000 0.519 49 A N 2.490 125.247 122.820 -0.106 0.000 5.251 49 A HA -0.409 3.912 4.320 0.002 0.000 0.334 49 A C 1.373 178.931 177.584 -0.042 0.000 1.764 49 A CA 2.690 54.698 52.037 -0.049 0.000 0.708 49 A CB -2.449 16.554 19.000 0.006 0.000 1.420 49 A HN 1.361 nan 8.150 nan 0.000 0.394 50 H N 0.043 119.081 119.070 -0.055 0.000 2.539 50 H HA 0.466 5.023 4.556 0.002 0.000 0.267 50 H C 1.238 176.528 175.328 -0.063 0.000 0.982 50 H CA 0.980 56.989 56.048 -0.065 0.000 1.146 50 H CB -0.528 29.199 29.762 -0.058 0.000 1.382 50 H HN 2.352 nan 8.280 nan 0.000 0.577 51 G N 1.718 110.281 108.800 -0.394 0.000 2.326 51 G HA2 -0.220 3.742 3.960 0.002 0.000 0.286 51 G HA3 -0.220 3.742 3.960 0.002 0.000 0.286 51 G C -1.330 173.457 174.900 -0.188 0.000 1.096 51 G CA 0.057 45.026 45.100 -0.218 0.000 1.003 51 G HN 0.478 nan 8.290 nan 0.000 0.503 52 P HA -0.078 nan 4.420 nan 0.000 0.218 52 P C 1.597 178.817 177.300 -0.132 0.000 1.149 52 P CA 0.881 63.859 63.100 -0.204 0.000 0.817 52 P CB -0.019 31.519 31.700 -0.271 0.000 0.785 53 F N -0.198 119.733 119.950 -0.031 0.000 2.163 53 F HA -0.044 4.484 4.527 0.002 0.000 0.297 53 F C 2.625 178.507 175.800 0.136 0.000 1.094 53 F CA 0.928 58.959 58.000 0.052 0.000 1.290 53 F CB -1.200 37.816 39.000 0.026 0.000 1.017 53 F HN -0.273 nan 8.300 nan 0.000 0.483 54 L N -0.266 121.140 121.223 0.306 0.000 2.012 54 L HA -0.249 4.093 4.340 0.002 0.000 0.210 54 L C 2.539 179.564 176.870 0.257 0.000 1.073 54 L CA 1.548 56.581 54.840 0.322 0.000 0.748 54 L CB -0.690 41.546 42.059 0.295 0.000 0.891 54 L HN 0.086 nan 8.230 nan 0.000 0.431 55 R N -0.082 120.570 120.500 0.254 0.000 2.073 55 R HA -0.112 4.230 4.340 0.002 0.000 0.234 55 R C 2.449 178.794 176.300 0.074 0.000 1.134 55 R CA 1.346 57.583 56.100 0.229 0.000 0.952 55 R CB -0.509 29.905 30.300 0.189 0.000 0.850 55 R HN 0.353 nan 8.270 nan 0.000 0.433 56 A N 0.544 123.402 122.820 0.064 0.000 1.930 56 A HA -0.157 4.165 4.320 0.002 0.000 0.217 56 A C 1.949 179.558 177.584 0.042 0.000 1.175 56 A CA 0.926 52.970 52.037 0.012 0.000 0.627 56 A CB -0.526 18.449 19.000 -0.042 0.000 0.815 56 A HN 0.338 nan 8.150 nan 0.000 0.443 57 F N 0.261 120.236 119.950 0.042 0.000 2.113 57 F HA -0.089 4.439 4.527 0.002 0.000 0.297 57 F C 2.382 178.220 175.800 0.064 0.000 1.103 57 F CA 1.886 59.958 58.000 0.120 0.000 1.248 57 F CB -0.194 38.956 39.000 0.249 0.000 0.999 57 F HN 0.162 nan 8.300 nan 0.000 0.475 58 R N 0.180 120.756 120.500 0.127 0.000 2.091 58 R HA -0.248 4.093 4.340 0.002 0.000 0.238 58 R C 2.233 178.433 176.300 -0.167 0.000 1.136 58 R CA 1.993 58.017 56.100 -0.126 0.000 0.959 58 R CB -0.427 29.391 30.300 -0.804 0.000 0.856 58 R HN 0.280 nan 8.270 nan 0.000 0.437 59 E N -0.134 119.963 120.200 -0.171 0.000 2.110 59 E HA -0.140 4.211 4.350 0.002 0.000 0.193 59 E C 1.551 178.034 176.600 -0.195 0.000 0.988 59 E CA 1.728 58.036 56.400 -0.153 0.000 0.804 59 E CB -0.087 29.546 29.700 -0.112 0.000 0.745 59 E HN 0.458 nan 8.360 nan 0.000 0.458 60 A N -1.007 121.626 122.820 -0.313 0.000 1.903 60 A HA -0.027 4.294 4.320 0.002 0.000 0.213 60 A C 1.434 178.675 177.584 -0.572 0.000 1.185 60 A CA 1.431 53.165 52.037 -0.506 0.000 0.628 60 A CB -0.397 18.152 19.000 -0.752 0.000 0.830 60 A HN 0.416 nan 8.150 nan 0.000 0.446 61 H N -1.841 117.029 119.070 -0.334 0.000 2.755 61 H HA 0.444 5.001 4.556 0.002 0.000 0.273 61 H C 1.031 176.400 175.328 0.070 0.000 1.055 61 H CA 0.216 56.105 56.048 -0.265 0.000 1.191 61 H CB 0.691 30.010 29.762 -0.739 0.000 1.536 61 H HN 0.769 nan 8.280 nan 0.000 0.529 62 G N 0.346 109.236 108.800 0.149 0.000 2.610 62 G HA2 -0.290 3.672 3.960 0.002 0.000 0.304 62 G HA3 -0.290 3.672 3.960 0.002 0.000 0.304 62 G C 0.913 176.020 174.900 0.345 0.000 1.309 62 G CA -0.050 45.162 45.100 0.186 0.000 0.906 62 G HN 0.327 nan 8.290 nan 0.000 0.521 63 T N -2.395 112.277 114.554 0.197 0.000 3.044 63 T HA 0.553 4.904 4.350 0.002 0.000 0.250 63 T C 1.615 176.450 174.700 0.225 0.000 1.081 63 T CA 1.481 63.708 62.100 0.211 0.000 1.040 63 T CB 0.414 69.300 68.868 0.031 0.000 0.962 63 T HN 2.125 nan 8.240 nan 0.000 0.506 64 A N 1.183 123.974 122.820 -0.048 0.000 3.077 64 A HA 0.585 4.906 4.320 0.002 0.000 0.255 64 A C -0.887 176.295 177.584 -0.671 0.000 1.728 64 A CA -0.569 51.295 52.037 -0.288 0.000 1.383 64 A CB -1.162 17.653 19.000 -0.309 0.000 1.097 64 A HN 0.622 nan 8.150 nan 0.000 0.634 65 Y N -1.741 118.546 120.300 -0.023 0.000 2.588 65 Y HA 0.585 5.136 4.550 0.003 0.000 0.343 65 Y C 0.102 175.830 175.900 -0.287 0.000 1.065 65 Y CA -1.241 56.701 58.100 -0.264 0.000 1.038 65 Y CB 1.462 39.538 38.460 -0.640 0.000 1.297 65 Y HN 0.337 nan 8.280 nan 0.000 0.467 66 R N 1.514 121.970 120.500 -0.074 0.000 2.204 66 R HA 0.481 4.823 4.340 0.002 0.000 0.341 66 R C -2.071 174.239 176.300 0.017 0.000 1.035 66 R CA -0.179 55.946 56.100 0.041 0.000 0.887 66 R CB -0.304 30.045 30.300 0.082 0.000 1.114 66 R HN 0.459 nan 8.270 nan 0.000 0.473 67 F N 3.958 124.105 119.950 0.328 0.000 2.404 67 F HA 0.442 4.970 4.527 0.002 0.000 0.345 67 F C -0.074 175.885 175.800 0.264 0.000 1.110 67 F CA -0.546 57.650 58.000 0.325 0.000 1.130 67 F CB 1.567 40.869 39.000 0.503 0.000 1.129 67 F HN 0.089 nan 8.300 nan 0.000 0.500 68 V N 1.988 122.126 119.914 0.373 0.000 2.760 68 V HA 0.833 4.955 4.120 0.002 0.000 0.309 68 V C -0.085 176.065 176.094 0.093 0.000 1.077 68 V CA -0.900 61.547 62.300 0.247 0.000 0.910 68 V CB 1.937 33.975 31.823 0.359 0.000 1.008 68 V HN 0.891 nan 8.190 nan 0.000 0.424 69 G N 2.075 110.878 108.800 0.005 0.000 2.566 69 G HA2 0.673 4.635 3.960 0.002 0.000 0.311 69 G HA3 0.673 4.635 3.960 0.002 0.000 0.311 69 G C -1.537 173.252 174.900 -0.185 0.000 1.322 69 G CA -0.585 44.460 45.100 -0.092 0.000 0.969 69 G HN 0.553 nan 8.290 nan 0.000 0.490 70 V N 1.306 121.058 119.914 -0.269 0.000 2.495 70 V HA 0.691 4.812 4.120 0.002 0.000 0.298 70 V C -0.560 175.416 176.094 -0.197 0.000 1.031 70 V CA -0.645 61.448 62.300 -0.344 0.000 0.871 70 V CB 1.589 33.077 31.823 -0.558 0.000 0.988 70 V HN 0.889 nan 8.190 nan 0.000 0.432 71 E N 3.232 123.348 120.200 -0.141 0.000 2.304 71 E HA 0.424 4.775 4.350 0.002 0.000 0.277 71 E C -0.240 176.343 176.600 -0.029 0.000 0.898 71 E CA -0.513 55.846 56.400 -0.069 0.000 0.764 71 E CB 1.968 31.626 29.700 -0.070 0.000 1.216 71 E HN 0.498 nan 8.360 nan 0.000 0.419 72 I N 1.784 122.365 120.570 0.018 0.000 2.876 72 I HA 0.104 4.276 4.170 0.002 0.000 0.264 72 I C -0.081 176.055 176.117 0.032 0.000 1.204 72 I CA 0.517 61.844 61.300 0.046 0.000 1.485 72 I CB 0.503 38.562 38.000 0.098 0.000 1.103 72 I HN 0.469 nan 8.210 nan 0.000 0.446 73 D N 0.410 120.820 120.400 0.015 0.000 2.392 73 D HA 0.201 4.842 4.640 0.002 0.000 0.228 73 D C -1.842 174.460 176.300 0.003 0.000 1.074 73 D CA -2.588 51.420 54.000 0.012 0.000 0.838 73 D CB 1.720 42.523 40.800 0.006 0.000 1.067 73 D HN -0.075 nan 8.370 nan 0.000 0.511 74 P HA -0.117 nan 4.420 nan 0.000 0.218 74 P C 0.876 178.175 177.300 -0.002 0.000 1.148 74 P CA 1.157 64.258 63.100 0.002 0.000 0.822 74 P CB 0.292 31.997 31.700 0.008 0.000 0.784 75 K N -0.827 119.573 120.400 -0.001 0.000 2.283 75 K HA -0.004 4.318 4.320 0.002 0.000 0.202 75 K C 1.923 178.519 176.600 -0.006 0.000 1.048 75 K CA 1.295 57.579 56.287 -0.004 0.000 0.948 75 K CB -0.291 32.207 32.500 -0.003 0.000 0.742 75 K HN 0.104 nan 8.250 nan 0.000 0.458 76 A N 0.866 123.683 122.820 -0.006 0.000 1.997 76 A HA 0.053 4.374 4.320 0.002 0.000 0.212 76 A C 0.778 178.361 177.584 -0.001 0.000 1.178 76 A CA -0.172 51.864 52.037 -0.003 0.000 0.698 76 A CB 0.047 19.041 19.000 -0.009 0.000 0.842 76 A HN 0.191 nan 8.150 nan 0.000 0.458 77 L N 1.320 122.535 121.223 -0.015 0.000 2.500 77 L HA 0.364 4.706 4.340 0.002 0.000 0.272 77 L C -0.966 175.890 176.870 -0.023 0.000 1.149 77 L CA 0.493 55.317 54.840 -0.027 0.000 0.897 77 L CB 0.205 42.243 42.059 -0.036 0.000 1.178 77 L HN 0.194 nan 8.230 nan 0.000 0.473 78 D N 4.739 125.126 120.400 -0.021 0.000 2.823 78 D HA 0.251 4.893 4.640 0.002 0.000 0.255 78 D C -1.062 175.207 176.300 -0.052 0.000 1.257 78 D CA -0.206 53.780 54.000 -0.024 0.000 0.803 78 D CB 0.085 40.887 40.800 0.004 0.000 1.384 78 D HN 0.443 nan 8.370 nan 0.000 0.541 79 L N 1.374 122.529 121.223 -0.113 0.000 2.375 79 L HA 0.629 4.971 4.340 0.002 0.000 0.268 79 L C -1.662 175.023 176.870 -0.309 0.000 1.058 79 L CA -1.788 52.921 54.840 -0.218 0.000 0.803 79 L CB 0.872 42.792 42.059 -0.231 0.000 1.212 79 L HN 0.131 nan 8.230 nan 0.000 0.451 80 P HA 0.142 nan 4.420 nan 0.000 0.272 80 P C -2.118 174.802 177.300 -0.634 0.000 1.230 80 P CA -1.174 61.529 63.100 -0.662 0.000 0.788 80 P CB -0.052 30.935 31.700 -1.187 0.000 0.949 81 P HA -0.135 nan 4.420 nan 0.000 0.221 81 P C 1.042 178.307 177.300 -0.059 0.000 1.145 81 P CA 1.440 64.451 63.100 -0.150 0.000 0.795 81 P CB -0.361 31.323 31.700 -0.025 0.000 0.775 82 W N -0.478 120.857 121.300 0.059 0.000 2.937 82 W HA 0.496 5.157 4.660 0.002 0.000 0.245 82 W C -0.061 176.550 176.519 0.153 0.000 1.306 82 W CA -0.245 57.159 57.345 0.099 0.000 1.470 82 W CB -0.626 28.885 29.460 0.085 0.000 1.132 82 W HN -0.124 nan 8.180 nan 0.000 0.675 83 A N 1.533 124.333 122.820 -0.033 0.000 2.340 83 A HA 0.391 4.713 4.320 0.002 0.000 0.331 83 A C -0.622 176.999 177.584 0.062 0.000 1.140 83 A CA -0.661 51.437 52.037 0.101 0.000 0.801 83 A CB 1.336 20.223 19.000 -0.188 0.000 1.234 83 A HN 0.202 nan 8.150 nan 0.000 0.469 84 E N 1.521 121.811 120.200 0.151 0.000 2.167 84 E HA 0.438 4.790 4.350 0.002 0.000 0.284 84 E C 0.063 176.698 176.600 0.060 0.000 1.016 84 E CA -0.292 56.174 56.400 0.110 0.000 0.817 84 E CB 0.953 30.752 29.700 0.164 0.000 1.080 84 E HN 0.748 nan 8.360 nan 0.000 0.397 85 G N 4.762 113.569 108.800 0.012 0.000 2.343 85 G HA2 0.512 4.474 3.960 0.002 0.000 0.319 85 G HA3 0.512 4.474 3.960 0.002 0.000 0.319 85 G C -0.546 174.341 174.900 -0.021 0.000 1.126 85 G CA -0.510 44.574 45.100 -0.027 0.000 0.889 85 G HN 0.520 nan 8.290 nan 0.000 0.457 86 I N 1.758 122.283 120.570 -0.075 0.000 2.433 86 I HA 0.275 4.446 4.170 0.002 0.000 0.292 86 I C -0.288 175.757 176.117 -0.121 0.000 1.001 86 I CA -0.629 60.618 61.300 -0.088 0.000 1.119 86 I CB 2.310 40.216 38.000 -0.156 0.000 1.289 86 I HN 0.155 nan 8.210 nan 0.000 0.438 87 L N 6.700 127.891 121.223 -0.054 0.000 2.268 87 L HA 0.743 5.085 4.340 0.002 0.000 0.289 87 L C 0.030 176.885 176.870 -0.024 0.000 1.064 87 L CA 0.003 54.822 54.840 -0.036 0.000 0.824 87 L CB 0.652 42.711 42.059 0.000 0.000 1.202 87 L HN 0.767 nan 8.230 nan 0.000 0.433 88 A N 2.392 125.185 122.820 -0.046 0.000 2.608 88 A HA 0.365 4.686 4.320 0.002 0.000 0.292 88 A C -1.537 176.079 177.584 0.053 0.000 1.066 88 A CA -0.724 51.313 52.037 0.001 0.000 0.676 88 A CB 1.426 20.367 19.000 -0.098 0.000 1.277 88 A HN 0.497 nan 8.150 nan 0.000 0.413 89 D N 1.129 121.610 120.400 0.135 0.000 2.344 89 D HA 0.171 4.812 4.640 0.002 0.000 0.253 89 D C 0.831 177.260 176.300 0.214 0.000 1.255 89 D CA -0.229 53.890 54.000 0.199 0.000 0.894 89 D CB 0.087 41.034 40.800 0.245 0.000 1.067 89 D HN 0.418 nan 8.370 nan 0.000 0.492 90 F N 4.416 124.377 119.950 0.018 0.000 2.154 90 F HA -0.187 4.340 4.527 0.001 0.000 0.301 90 F C 1.613 177.423 175.800 0.016 0.000 1.087 90 F CA 1.338 59.321 58.000 -0.027 0.000 1.274 90 F CB -0.032 38.849 39.000 -0.197 0.000 1.009 90 F HN 0.459 nan 8.300 nan 0.000 0.485 91 L N -0.338 120.802 121.223 -0.138 0.000 2.362 91 L HA -0.142 4.199 4.340 0.002 0.000 0.219 91 L C 1.614 178.514 176.870 0.050 0.000 1.134 91 L CA 0.755 55.534 54.840 -0.102 0.000 0.807 91 L CB -0.425 41.548 42.059 -0.143 0.000 0.927 91 L HN 0.251 nan 8.230 nan 0.000 0.447 92 L N -2.661 118.622 121.223 0.101 0.000 2.858 92 L HA 0.136 4.477 4.340 0.002 0.000 0.251 92 L C 0.181 177.119 176.870 0.112 0.000 1.149 92 L CA -0.557 54.337 54.840 0.090 0.000 0.955 92 L CB 0.197 42.346 42.059 0.150 0.000 1.289 92 L HN 0.209 nan 8.230 nan 0.000 0.542 93 W N 2.969 124.215 121.300 -0.090 0.000 2.216 93 W HA 0.174 4.835 4.660 0.001 0.000 0.326 93 W C 0.123 176.608 176.519 -0.057 0.000 1.319 93 W CA -0.019 57.299 57.345 -0.046 0.000 1.213 93 W CB 0.685 30.138 29.460 -0.012 0.000 1.171 93 W HN -0.091 nan 8.180 nan 0.000 0.557 94 E N 7.909 127.848 120.200 -0.435 0.000 2.346 94 E HA 0.210 4.561 4.350 0.002 0.000 0.239 94 E C -2.044 174.126 176.600 -0.717 0.000 0.943 94 E CA -1.621 54.472 56.400 -0.511 0.000 0.751 94 E CB 0.695 30.250 29.700 -0.240 0.000 1.241 94 E HN 0.355 nan 8.360 nan 0.000 0.423 95 P HA 0.114 nan 4.420 nan 0.000 0.274 95 P C 1.009 178.107 177.300 -0.337 0.000 1.246 95 P CA -0.268 62.389 63.100 -0.737 0.000 0.795 95 P CB 1.014 32.233 31.700 -0.801 0.000 1.006 96 G N 0.161 108.848 108.800 -0.188 0.000 2.422 96 G HA2 -0.127 3.835 3.960 0.002 0.000 0.218 96 G HA3 -0.127 3.835 3.960 0.002 0.000 0.218 96 G C 0.458 175.265 174.900 -0.156 0.000 1.140 96 G CA 0.557 45.577 45.100 -0.133 0.000 0.775 96 G HN 0.704 nan 8.290 nan 0.000 0.545 97 E N -0.879 119.192 120.200 -0.215 0.000 2.356 97 E HA 0.595 4.947 4.350 0.002 0.000 0.275 97 E C -0.272 176.096 176.600 -0.388 0.000 0.904 97 E CA -0.871 55.378 56.400 -0.252 0.000 0.757 97 E CB 1.847 31.402 29.700 -0.242 0.000 1.232 97 E HN 0.133 nan 8.360 nan 0.000 0.442 98 A N 2.376 125.034 122.820 -0.270 0.000 2.346 98 A HA 0.501 4.822 4.320 0.002 0.000 0.255 98 A C -0.877 176.475 177.584 -0.387 0.000 1.113 98 A CA 0.047 51.976 52.037 -0.180 0.000 0.798 98 A CB 0.136 19.116 19.000 -0.034 0.000 1.073 98 A HN 0.474 nan 8.150 nan 0.000 0.502 99 F N -1.351 118.626 119.950 0.045 0.000 2.561 99 F HA 0.336 4.865 4.527 0.003 0.000 0.321 99 F C 1.002 176.818 175.800 0.027 0.000 1.065 99 F CA -0.547 57.484 58.000 0.051 0.000 0.934 99 F CB 1.985 41.039 39.000 0.091 0.000 1.215 99 F HN 0.661 nan 8.300 nan 0.000 0.471 100 D N 0.708 121.219 120.400 0.186 0.000 2.240 100 D HA 0.054 4.695 4.640 0.002 0.000 0.206 100 D C -0.229 176.110 176.300 0.064 0.000 0.963 100 D CA 1.165 55.220 54.000 0.093 0.000 0.863 100 D CB 0.755 41.590 40.800 0.059 0.000 0.973 100 D HN 0.161 nan 8.370 nan 0.000 0.501 101 L N 0.771 122.027 121.223 0.054 0.000 2.464 101 L HA 0.426 4.767 4.340 0.002 0.000 0.266 101 L C -1.795 175.044 176.870 -0.052 0.000 0.965 101 L CA -0.491 54.318 54.840 -0.051 0.000 0.833 101 L CB 2.253 44.181 42.059 -0.219 0.000 1.296 101 L HN -0.227 nan 8.230 nan 0.000 0.405 102 I N 6.385 126.915 120.570 -0.066 0.000 2.466 102 I HA 0.581 4.753 4.170 0.002 0.000 0.289 102 I C -1.282 174.783 176.117 -0.086 0.000 1.026 102 I CA -0.806 60.440 61.300 -0.090 0.000 1.078 102 I CB 1.801 39.756 38.000 -0.075 0.000 1.249 102 I HN 0.468 nan 8.210 nan 0.000 0.429 103 L N 4.066 125.262 121.223 -0.045 0.000 2.424 103 L HA 1.123 5.465 4.340 0.002 0.000 0.258 103 L C -0.139 176.561 176.870 -0.284 0.000 0.995 103 L CA -0.910 53.897 54.840 -0.055 0.000 0.821 103 L CB 0.913 42.929 42.059 -0.072 0.000 1.383 103 L HN 0.787 nan 8.230 nan 0.000 0.410 104 G N 0.821 109.234 108.800 -0.646 0.000 2.339 104 G HA2 0.121 4.083 3.960 0.002 0.000 0.275 104 G HA3 0.121 4.083 3.960 0.002 0.000 0.275 104 G C -1.896 172.369 174.900 -1.058 0.000 1.323 104 G CA -0.423 43.789 45.100 -1.480 0.000 0.927 104 G HN 1.003 nan 8.290 nan 0.000 0.486 105 N N 1.656 119.886 118.700 -0.785 0.000 2.623 105 N HA 0.574 5.315 4.740 0.002 0.000 0.256 105 N C -2.474 172.644 175.510 -0.654 0.000 1.045 105 N CA -1.444 51.314 53.050 -0.486 0.000 0.863 105 N CB 2.056 40.475 38.487 -0.114 0.000 1.182 105 N HN 0.378 nan 8.380 nan 0.000 0.523 106 P HA 0.234 nan 4.420 nan 0.000 0.272 106 P C -2.801 174.025 177.300 -0.789 0.000 1.240 106 P CA -1.099 61.399 63.100 -1.003 0.000 0.791 106 P CB 0.086 31.224 31.700 -0.936 0.000 0.978 107 P HA 0.134 nan 4.420 nan 0.000 0.274 107 P C -1.117 176.071 177.300 -0.188 0.000 1.231 107 P CA 0.327 63.087 63.100 -0.566 0.000 0.790 107 P CB 0.192 31.633 31.700 -0.433 0.000 0.951 108 Y N 0.050 120.218 120.300 -0.219 0.000 2.393 108 Y HA 0.734 5.286 4.550 0.002 0.000 0.341 108 Y C 1.009 176.892 175.900 -0.029 0.000 0.988 108 Y CA -1.186 56.872 58.100 -0.070 0.000 1.078 108 Y CB 1.855 40.253 38.460 -0.105 0.000 1.203 108 Y HN 0.798 nan 8.280 nan 0.000 0.453 109 G N 1.779 110.692 108.800 0.188 0.000 2.352 109 G HA2 0.267 4.229 3.960 0.002 0.000 0.303 109 G HA3 0.267 4.229 3.960 0.002 0.000 0.303 109 G C -1.830 173.117 174.900 0.078 0.000 1.593 109 G CA -1.152 44.022 45.100 0.123 0.000 0.963 109 G HN 0.507 nan 8.290 nan 0.000 0.685 110 I N 0.673 121.298 120.570 0.091 0.000 2.428 110 I HA 0.305 4.476 4.170 0.002 0.000 0.289 110 I C 0.643 176.805 176.117 0.075 0.000 1.019 110 I CA -0.843 60.465 61.300 0.014 0.000 1.351 110 I CB 1.654 39.613 38.000 -0.069 0.000 1.412 110 I HN 0.220 nan 8.210 nan 0.000 0.513 111 V N 6.109 126.089 119.914 0.110 0.000 2.427 111 V HA 0.631 4.752 4.120 0.002 0.000 0.268 111 V C 0.644 176.813 176.094 0.125 0.000 1.046 111 V CA 0.213 62.636 62.300 0.205 0.000 0.970 111 V CB 0.164 32.221 31.823 0.388 0.000 1.001 111 V HN 1.031 nan 8.190 nan 0.000 0.476 112 G N 3.631 112.559 108.800 0.214 0.000 2.430 112 G HA2 0.380 4.342 3.960 0.002 0.000 0.300 112 G HA3 0.380 4.342 3.960 0.002 0.000 0.300 112 G C -0.914 174.215 174.900 0.382 0.000 1.330 112 G CA -0.782 44.466 45.100 0.247 0.000 0.813 112 G HN 0.623 nan 8.290 nan 0.000 0.487 113 E N 0.015 120.419 120.200 0.341 0.000 2.529 113 E HA 0.283 4.635 4.350 0.002 0.000 0.259 113 E C 1.563 178.261 176.600 0.163 0.000 0.966 113 E CA 0.541 57.062 56.400 0.202 0.000 0.937 113 E CB 0.933 30.729 29.700 0.159 0.000 0.923 113 E HN 0.733 nan 8.360 nan 0.000 0.468 114 A N 3.588 126.374 122.820 -0.057 0.000 2.070 114 A HA -0.183 4.138 4.320 0.002 0.000 0.220 114 A C 2.096 179.655 177.584 -0.042 0.000 1.159 114 A CA 1.608 53.516 52.037 -0.214 0.000 0.656 114 A CB -0.596 17.990 19.000 -0.690 0.000 0.800 114 A HN 0.746 nan 8.150 nan 0.000 0.453 115 S N -1.183 114.492 115.700 -0.041 0.000 2.469 115 S HA -0.097 4.375 4.470 0.002 0.000 0.238 115 S C 1.556 176.109 174.600 -0.078 0.000 0.998 115 S CA 1.687 59.862 58.200 -0.042 0.000 0.957 115 S CB -0.015 63.167 63.200 -0.030 0.000 0.764 115 S HN 0.477 nan 8.310 nan 0.000 0.514 116 K N -0.732 119.585 120.400 -0.139 0.000 2.550 116 K HA 0.391 4.713 4.320 0.002 0.000 0.205 116 K C -0.840 175.406 176.600 -0.591 0.000 1.429 116 K CA -0.019 56.016 56.287 -0.420 0.000 0.997 116 K CB 0.577 32.703 32.500 -0.623 0.000 1.328 116 K HN 0.478 nan 8.250 nan 0.000 0.546 117 Y N 0.204 120.587 120.300 0.138 0.000 2.499 117 Y HA 0.349 4.876 4.550 -0.039 0.000 0.347 117 Y C -1.883 174.145 175.900 0.213 0.000 0.987 117 Y CA -2.281 55.910 58.100 0.151 0.000 1.044 117 Y CB 2.095 40.642 38.460 0.145 0.000 1.245 117 Y HN -0.123 nan 8.280 nan 0.000 0.461 118 P HA 0.042 nan 4.420 nan 0.000 0.239 118 P C -0.107 176.950 177.300 -0.406 0.000 1.188 118 P CA 1.045 64.156 63.100 0.019 0.000 0.794 118 P CB 1.079 32.797 31.700 0.030 0.000 0.937 119 I N 1.464 121.927 120.570 -0.179 0.000 2.321 119 I HA 0.245 4.416 4.170 0.002 0.000 0.291 119 I C 0.011 176.093 176.117 -0.058 0.000 0.998 119 I CA -1.101 60.084 61.300 -0.192 0.000 1.227 119 I CB 0.093 38.123 38.000 0.049 0.000 1.368 119 I HN 0.006 nan 8.210 nan 0.000 0.466 120 H N 5.269 124.391 119.070 0.088 0.000 2.762 120 H HA 0.628 5.183 4.556 -0.001 0.000 0.310 120 H C -0.211 175.107 175.328 -0.016 0.000 1.004 120 H CA -0.837 55.233 56.048 0.037 0.000 1.267 120 H CB 1.931 31.696 29.762 0.005 0.000 1.437 120 H HN 0.467 nan 8.280 nan 0.000 0.498 121 V N -0.075 119.891 119.914 0.085 0.000 3.102 121 V HA 0.539 4.660 4.120 0.002 0.000 0.312 121 V C -0.329 175.731 176.094 -0.056 0.000 1.135 121 V CA -1.300 60.983 62.300 -0.027 0.000 1.022 121 V CB 1.402 33.238 31.823 0.021 0.000 1.056 121 V HN 0.485 nan 8.190 nan 0.000 0.436 122 F N 1.241 121.192 119.950 0.001 0.000 2.595 122 F HA 0.226 4.755 4.527 0.003 0.000 0.359 122 F C 1.947 177.717 175.800 -0.049 0.000 1.147 122 F CA 0.791 58.779 58.000 -0.019 0.000 1.341 122 F CB 0.648 39.627 39.000 -0.035 0.000 1.104 122 F HN 0.837 nan 8.300 nan 0.000 0.603 123 K N 2.350 122.856 120.400 0.177 0.000 2.127 123 K HA -0.266 4.055 4.320 0.002 0.000 0.208 123 K C 1.993 178.589 176.600 -0.007 0.000 1.047 123 K CA 1.576 57.899 56.287 0.060 0.000 0.927 123 K CB -0.243 32.286 32.500 0.049 0.000 0.716 123 K HN 0.775 nan 8.250 nan 0.000 0.450 124 A N 0.369 123.192 122.820 0.006 0.000 1.972 124 A HA -0.090 4.232 4.320 0.002 0.000 0.219 124 A C 2.177 179.689 177.584 -0.120 0.000 1.169 124 A CA 1.572 53.567 52.037 -0.070 0.000 0.635 124 A CB -0.411 18.531 19.000 -0.096 0.000 0.810 124 A HN 0.188 nan 8.150 nan 0.000 0.446 125 V N 0.000 119.853 119.914 -0.102 0.000 2.379 125 V HA -0.224 3.897 4.120 0.002 0.000 0.245 125 V C 2.473 178.229 176.094 -0.563 0.000 1.044 125 V CA 2.195 64.320 62.300 -0.292 0.000 1.036 125 V CB -0.607 31.089 31.823 -0.212 0.000 0.664 125 V HN 0.618 nan 8.190 nan 0.000 0.453 126 K N -0.061 120.121 120.400 -0.363 0.000 2.063 126 K HA -0.246 4.075 4.320 0.002 0.000 0.208 126 K C 1.867 178.256 176.600 -0.351 0.000 1.048 126 K CA 1.914 58.006 56.287 -0.326 0.000 0.928 126 K CB -0.229 32.213 32.500 -0.096 0.000 0.713 126 K HN 0.454 nan 8.250 nan 0.000 0.442 127 D N 0.890 121.135 120.400 -0.258 0.000 2.123 127 D HA -0.176 4.466 4.640 0.002 0.000 0.196 127 D C 1.950 178.098 176.300 -0.253 0.000 0.992 127 D CA 0.958 54.816 54.000 -0.237 0.000 0.833 127 D CB -0.173 40.530 40.800 -0.161 0.000 0.954 127 D HN 0.232 nan 8.370 nan 0.000 0.455 128 L N -0.025 121.048 121.223 -0.250 0.000 2.046 128 L HA -0.216 4.126 4.340 0.002 0.000 0.208 128 L C 2.501 179.270 176.870 -0.169 0.000 1.077 128 L CA 0.929 55.646 54.840 -0.204 0.000 0.747 128 L CB -0.457 41.499 42.059 -0.171 0.000 0.896 128 L HN 0.075 nan 8.230 nan 0.000 0.432 129 Y N 0.681 120.810 120.300 -0.286 0.000 2.145 129 Y HA -0.235 4.314 4.550 -0.001 0.000 0.286 129 Y C 2.577 178.173 175.900 -0.508 0.000 1.145 129 Y CA 0.830 58.749 58.100 -0.303 0.000 1.148 129 Y CB -0.843 37.472 38.460 -0.241 0.000 0.981 129 Y HN 0.142 nan 8.280 nan 0.000 0.507 130 K N 0.232 120.287 120.400 -0.574 0.000 2.057 130 K HA -0.201 4.120 4.320 0.002 0.000 0.207 130 K C 2.185 178.597 176.600 -0.313 0.000 1.049 130 K CA 1.487 57.413 56.287 -0.601 0.000 0.931 130 K CB -0.176 31.959 32.500 -0.608 0.000 0.714 130 K HN 0.184 nan 8.250 nan 0.000 0.440 131 K N 0.936 121.166 120.400 -0.283 0.000 2.097 131 K HA -0.127 4.194 4.320 0.002 0.000 0.206 131 K C 2.057 178.485 176.600 -0.288 0.000 1.049 131 K CA 1.285 57.433 56.287 -0.232 0.000 0.933 131 K CB -0.065 32.315 32.500 -0.199 0.000 0.717 131 K HN 0.134 nan 8.250 nan 0.000 0.442 132 A N 0.321 122.866 122.820 -0.459 0.000 2.014 132 A HA 0.021 4.343 4.320 0.002 0.000 0.218 132 A C 0.176 177.282 177.584 -0.797 0.000 1.163 132 A CA 0.680 52.260 52.037 -0.762 0.000 0.652 132 A CB -0.067 18.201 19.000 -1.222 0.000 0.808 132 A HN 0.215 nan 8.150 nan 0.000 0.449 133 F N -0.070 119.844 119.950 -0.061 0.000 2.403 133 F HA 0.316 4.845 4.527 0.002 0.000 0.355 133 F C 1.489 177.232 175.800 -0.096 0.000 1.119 133 F CA -0.822 57.144 58.000 -0.056 0.000 1.007 133 F CB 1.338 40.399 39.000 0.103 0.000 1.194 133 F HN 0.120 nan 8.300 nan 0.000 0.443 134 S N -0.246 115.458 115.700 0.007 0.000 2.442 134 S HA -0.167 4.305 4.470 0.002 0.000 0.236 134 S C 1.700 176.243 174.600 -0.095 0.000 1.007 134 S CA 1.419 59.587 58.200 -0.054 0.000 0.965 134 S CB -0.767 62.399 63.200 -0.057 0.000 0.773 134 S HN 0.706 nan 8.310 nan 0.000 0.504 135 T N -3.555 110.898 114.554 -0.168 0.000 3.100 135 T HA 0.083 4.434 4.350 0.002 0.000 0.253 135 T C 0.441 174.791 174.700 -0.584 0.000 1.118 135 T CA -0.568 61.375 62.100 -0.261 0.000 1.058 135 T CB -0.531 68.202 68.868 -0.224 0.000 0.953 135 T HN 0.521 nan 8.240 nan 0.000 0.515 136 W N 3.172 124.042 121.300 -0.717 0.000 2.322 136 W HA 0.380 5.044 4.660 0.007 0.000 0.328 136 W C -0.107 175.997 176.519 -0.691 0.000 1.395 136 W CA 0.106 56.828 57.345 -1.038 0.000 1.267 136 W CB 0.125 29.350 29.460 -0.392 0.000 1.259 136 W HN 0.229 nan 8.180 nan 0.000 0.560 137 K N 4.772 124.704 120.400 -0.781 0.000 2.542 137 K HA 0.450 4.772 4.320 0.002 0.000 0.259 137 K C 0.451 176.910 176.600 -0.235 0.000 0.932 137 K CA 0.174 56.283 56.287 -0.296 0.000 0.820 137 K CB 1.027 33.378 32.500 -0.250 0.000 1.345 137 K HN 0.703 nan 8.250 nan 0.000 0.432 138 G N 3.252 112.001 108.800 -0.086 0.000 2.582 138 G HA2 -0.368 3.593 3.960 0.002 0.000 0.288 138 G HA3 -0.368 3.593 3.960 0.002 0.000 0.288 138 G C 0.442 175.317 174.900 -0.042 0.000 1.247 138 G CA 0.520 45.581 45.100 -0.066 0.000 0.972 138 G HN 0.717 nan 8.290 nan 0.000 0.557 139 K N -0.974 119.367 120.400 -0.099 0.000 2.217 139 K HA 0.144 4.466 4.320 0.002 0.000 0.202 139 K C 1.280 177.754 176.600 -0.211 0.000 1.051 139 K CA 0.891 57.109 56.287 -0.116 0.000 0.952 139 K CB -0.014 32.363 32.500 -0.205 0.000 0.736 139 K HN 0.578 nan 8.250 nan 0.000 0.453 140 Y N 0.406 120.342 120.300 -0.607 0.000 3.039 140 Y HA -0.398 4.150 4.550 -0.003 0.000 0.427 140 Y C -0.128 175.346 175.900 -0.709 0.000 1.167 140 Y CA 0.637 58.154 58.100 -0.970 0.000 2.014 140 Y CB -0.492 36.922 38.460 -1.744 0.000 1.140 140 Y HN 0.298 nan 8.280 nan 0.000 0.608 141 N N -0.133 117.904 118.700 -1.105 0.000 2.555 141 N HA 0.180 4.922 4.740 0.002 0.000 0.265 141 N C -0.081 175.091 175.510 -0.563 0.000 1.135 141 N CA -0.194 52.478 53.050 -0.631 0.000 0.925 141 N CB 1.141 39.311 38.487 -0.529 0.000 1.662 141 N HN 0.500 nan 8.380 nan 0.000 0.489 142 L N 2.906 124.032 121.223 -0.161 0.000 2.081 142 L HA -0.172 4.169 4.340 0.002 0.000 0.212 142 L C 2.206 179.103 176.870 0.044 0.000 1.080 142 L CA 1.951 56.806 54.840 0.026 0.000 0.754 142 L CB -1.407 40.721 42.059 0.115 0.000 0.893 142 L HN 0.751 nan 8.230 nan 0.000 0.433 143 Y N -1.819 118.424 120.300 -0.095 0.000 2.314 143 Y HA 0.134 4.682 4.550 -0.002 0.000 0.293 143 Y C 2.182 178.012 175.900 -0.118 0.000 1.129 143 Y CA 0.847 58.887 58.100 -0.100 0.000 1.201 143 Y CB -1.363 36.981 38.460 -0.193 0.000 0.999 143 Y HN 0.000 nan 8.280 nan 0.000 0.541 144 G N 0.798 109.200 108.800 -0.663 0.000 2.418 144 G HA2 -0.198 3.764 3.960 0.002 0.000 0.217 144 G HA3 -0.198 3.764 3.960 0.002 0.000 0.217 144 G C 1.844 176.607 174.900 -0.229 0.000 1.158 144 G CA 1.220 45.990 45.100 -0.549 0.000 0.771 144 G HN 0.654 nan 8.290 nan 0.000 0.545 145 A N 0.318 122.975 122.820 -0.271 0.000 1.902 145 A HA 0.132 4.453 4.320 0.002 0.000 0.217 145 A C 2.166 179.465 177.584 -0.475 0.000 1.181 145 A CA 1.296 53.000 52.037 -0.555 0.000 0.623 145 A CB -0.562 18.145 19.000 -0.489 0.000 0.818 145 A HN 0.264 nan 8.150 nan 0.000 0.443 146 F N 0.003 119.858 119.950 -0.159 0.000 2.126 146 F HA -0.163 4.365 4.527 0.001 0.000 0.299 146 F C 2.156 178.141 175.800 0.308 0.000 1.096 146 F CA 1.585 59.701 58.000 0.194 0.000 1.255 146 F CB -0.456 38.649 39.000 0.175 0.000 0.997 146 F HN 0.108 nan 8.300 nan 0.000 0.479 147 L N -0.431 120.989 121.223 0.329 0.000 2.017 147 L HA -0.236 4.105 4.340 0.002 0.000 0.208 147 L C 2.512 179.370 176.870 -0.020 0.000 1.073 147 L CA 1.753 56.662 54.840 0.115 0.000 0.745 147 L CB -0.634 41.410 42.059 -0.025 0.000 0.894 147 L HN 0.170 nan 8.230 nan 0.000 0.432 148 E N 0.301 120.437 120.200 -0.107 0.000 2.051 148 E HA -0.305 4.046 4.350 0.002 0.000 0.192 148 E C 2.163 178.748 176.600 -0.025 0.000 0.991 148 E CA 1.420 57.709 56.400 -0.185 0.000 0.799 148 E CB 0.116 29.584 29.700 -0.387 0.000 0.748 148 E HN 0.116 nan 8.360 nan 0.000 0.449 149 K N 0.841 121.211 120.400 -0.050 0.000 2.032 149 K HA -0.150 4.172 4.320 0.002 0.000 0.209 149 K C 1.797 178.452 176.600 0.092 0.000 1.048 149 K CA 1.742 58.051 56.287 0.037 0.000 0.927 149 K CB -0.675 31.707 32.500 -0.198 0.000 0.712 149 K HN 0.199 nan 8.250 nan 0.000 0.441 150 A N 0.052 123.004 122.820 0.221 0.000 1.883 150 A HA -0.131 4.190 4.320 0.002 0.000 0.217 150 A C 2.379 180.020 177.584 0.095 0.000 1.186 150 A CA 2.016 54.185 52.037 0.220 0.000 0.624 150 A CB -0.945 18.058 19.000 0.004 0.000 0.822 150 A HN 0.134 nan 8.150 nan 0.000 0.444 151 V N 0.140 120.073 119.914 0.032 0.000 2.332 151 V HA -0.312 3.810 4.120 0.002 0.000 0.248 151 V C 2.628 178.821 176.094 0.165 0.000 1.055 151 V CA 2.374 64.704 62.300 0.050 0.000 1.038 151 V CB -0.861 30.936 31.823 -0.044 0.000 0.651 151 V HN 0.535 nan 8.190 nan 0.000 0.450 152 R N -0.468 120.151 120.500 0.198 0.000 2.152 152 R HA -0.044 4.297 4.340 0.002 0.000 0.232 152 R C 2.023 178.397 176.300 0.123 0.000 1.117 152 R CA 1.101 57.303 56.100 0.170 0.000 0.981 152 R CB -0.275 30.112 30.300 0.145 0.000 0.870 152 R HN 0.447 nan 8.270 nan 0.000 0.451 153 L N 0.851 122.160 121.223 0.143 0.000 2.591 153 L HA 0.105 4.446 4.340 0.002 0.000 0.228 153 L C 0.507 177.524 176.870 0.245 0.000 1.133 153 L CA -0.078 54.879 54.840 0.194 0.000 0.880 153 L CB -0.004 42.221 42.059 0.276 0.000 1.033 153 L HN 0.083 nan 8.230 nan 0.000 0.450 154 L N 0.863 122.202 121.223 0.195 0.000 2.380 154 L HA 0.137 4.479 4.340 0.002 0.000 0.273 154 L C 0.560 177.505 176.870 0.126 0.000 1.138 154 L CA -0.121 54.827 54.840 0.181 0.000 0.832 154 L CB 0.691 42.861 42.059 0.184 0.000 1.124 154 L HN 0.069 nan 8.230 nan 0.000 0.454 155 K N 3.853 124.311 120.400 0.097 0.000 2.336 155 K HA 0.123 4.445 4.320 0.002 0.000 0.262 155 K C -2.175 174.454 176.600 0.049 0.000 0.992 155 K CA -1.397 54.919 56.287 0.049 0.000 0.927 155 K CB -0.043 32.472 32.500 0.025 0.000 0.956 155 K HN 0.331 nan 8.250 nan 0.000 0.495 156 P HA -0.120 nan 4.420 nan 0.000 0.262 156 P C 0.570 177.874 177.300 0.007 0.000 1.182 156 P CA 0.849 63.960 63.100 0.019 0.000 0.761 156 P CB 0.333 32.038 31.700 0.009 0.000 0.795 157 G N 1.989 110.782 108.800 -0.011 0.000 2.189 157 G HA2 -0.216 3.745 3.960 0.002 0.000 0.267 157 G HA3 -0.216 3.745 3.960 0.002 0.000 0.267 157 G C 0.636 175.525 174.900 -0.019 0.000 0.975 157 G CA 0.085 45.168 45.100 -0.028 0.000 0.644 157 G HN 0.909 nan 8.290 nan 0.000 0.537 158 G N -1.213 107.594 108.800 0.012 0.000 2.636 158 G HA2 0.544 4.505 3.960 0.002 0.000 0.246 158 G HA3 0.544 4.505 3.960 0.002 0.000 0.246 158 G C -0.162 174.750 174.900 0.020 0.000 1.216 158 G CA 0.406 45.526 45.100 0.035 0.000 0.854 158 G HN 1.032 nan 8.290 nan 0.000 0.572 159 V N 1.082 121.011 119.914 0.025 0.000 2.604 159 V HA 0.517 4.638 4.120 0.002 0.000 0.305 159 V C -0.474 175.631 176.094 0.019 0.000 1.043 159 V CA -0.716 61.592 62.300 0.014 0.000 0.888 159 V CB 1.604 33.420 31.823 -0.012 0.000 0.995 159 V HN 0.723 nan 8.190 nan 0.000 0.429 160 L N 5.838 127.084 121.223 0.038 0.000 2.346 160 L HA 0.862 5.203 4.340 0.002 0.000 0.276 160 L C -0.936 175.888 176.870 -0.076 0.000 1.006 160 L CA -0.148 54.635 54.840 -0.094 0.000 0.817 160 L CB 2.064 44.017 42.059 -0.176 0.000 1.272 160 L HN 0.416 nan 8.230 nan 0.000 0.421 161 V N 5.502 125.360 119.914 -0.094 0.000 2.462 161 V HA 0.522 4.644 4.120 0.002 0.000 0.288 161 V C -0.933 175.247 176.094 0.143 0.000 1.020 161 V CA -0.380 61.921 62.300 0.001 0.000 0.857 161 V CB 1.028 32.842 31.823 -0.014 0.000 1.013 161 V HN 0.542 nan 8.190 nan 0.000 0.431 162 F N 2.817 122.722 119.950 -0.075 0.000 2.546 162 F HA 0.697 5.225 4.527 0.001 0.000 0.320 162 F C -0.010 175.768 175.800 -0.036 0.000 1.076 162 F CA -1.521 56.411 58.000 -0.112 0.000 0.928 162 F CB 2.262 41.209 39.000 -0.089 0.000 1.189 162 F HN 0.272 nan 8.300 nan 0.000 0.465 163 V N 5.223 125.207 119.914 0.118 0.000 2.398 163 V HA 0.854 4.975 4.120 0.002 0.000 0.286 163 V C -1.176 174.973 176.094 0.091 0.000 1.026 163 V CA -0.375 62.013 62.300 0.147 0.000 0.868 163 V CB 1.331 33.300 31.823 0.242 0.000 0.982 163 V HN 0.634 nan 8.190 nan 0.000 0.443 164 V N 4.092 123.975 119.914 -0.053 0.000 3.188 164 V HA 0.768 4.890 4.120 0.002 0.000 0.305 164 V C -2.949 172.752 176.094 -0.655 0.000 1.232 164 V CA -2.602 59.371 62.300 -0.545 0.000 1.043 164 V CB 1.827 33.310 31.823 -0.568 0.000 1.068 164 V HN 0.663 nan 8.190 nan 0.000 0.439 165 P HA 0.275 nan 4.420 nan 0.000 0.269 165 P C 0.441 177.497 177.300 -0.406 0.000 1.217 165 P CA 0.548 63.224 63.100 -0.707 0.000 0.783 165 P CB 0.694 31.925 31.700 -0.780 0.000 0.898 166 A N 1.253 123.915 122.820 -0.263 0.000 2.238 166 A HA -0.043 4.279 4.320 0.002 0.000 0.208 166 A C 1.786 179.095 177.584 -0.459 0.000 1.177 166 A CA 1.320 53.120 52.037 -0.396 0.000 0.804 166 A CB -1.485 17.342 19.000 -0.289 0.000 0.823 166 A HN 0.620 nan 8.150 nan 0.000 0.482 167 T N -2.348 112.085 114.554 -0.201 0.000 2.867 167 T HA -0.189 4.163 4.350 0.002 0.000 0.268 167 T C 1.777 176.398 174.700 -0.132 0.000 1.057 167 T CA 1.160 63.227 62.100 -0.054 0.000 1.136 167 T CB -0.683 68.258 68.868 0.122 0.000 0.874 167 T HN 0.834 nan 8.240 nan 0.000 0.466 168 W N 1.972 123.025 121.300 -0.412 0.000 2.525 168 W HA 0.099 4.757 4.660 -0.003 0.000 0.259 168 W C 1.206 177.686 176.519 -0.065 0.000 1.253 168 W CA -0.119 56.952 57.345 -0.457 0.000 1.262 168 W CB -0.956 28.122 29.460 -0.637 0.000 1.122 168 W HN 0.237 nan 8.180 nan 0.000 0.607 169 L N 1.572 122.219 121.223 -0.961 0.000 2.131 169 L HA -0.184 4.157 4.340 0.002 0.000 0.210 169 L C 2.368 179.113 176.870 -0.208 0.000 1.092 169 L CA 1.987 56.319 54.840 -0.847 0.000 0.759 169 L CB -0.916 40.508 42.059 -1.057 0.000 0.903 169 L HN 0.080 nan 8.230 nan 0.000 0.435 170 V N -5.076 114.821 119.914 -0.029 0.000 3.473 170 V HA 0.240 4.362 4.120 0.002 0.000 0.253 170 V C 0.979 177.173 176.094 0.166 0.000 1.340 170 V CA -0.337 62.041 62.300 0.131 0.000 1.103 170 V CB 0.206 32.163 31.823 0.222 0.000 0.881 170 V HN 0.033 nan 8.190 nan 0.000 0.451 171 L N 1.473 122.839 121.223 0.237 0.000 2.371 171 L HA 0.405 4.746 4.340 0.002 0.000 0.272 171 L C 1.767 178.789 176.870 0.254 0.000 1.124 171 L CA -0.257 54.747 54.840 0.273 0.000 0.816 171 L CB 1.046 43.343 42.059 0.397 0.000 1.129 171 L HN 0.153 nan 8.230 nan 0.000 0.448 172 E N 1.210 121.495 120.200 0.142 0.000 2.118 172 E HA -0.215 4.137 4.350 0.002 0.000 0.195 172 E C 1.229 177.847 176.600 0.031 0.000 0.992 172 E CA 1.281 57.733 56.400 0.085 0.000 0.804 172 E CB 0.089 29.814 29.700 0.041 0.000 0.741 172 E HN 0.631 nan 8.360 nan 0.000 0.458 173 D N -0.570 119.795 120.400 -0.059 0.000 2.271 173 D HA -0.153 4.489 4.640 0.002 0.000 0.207 173 D C 0.848 176.918 176.300 -0.384 0.000 0.983 173 D CA 0.769 54.590 54.000 -0.298 0.000 0.878 173 D CB -0.172 40.302 40.800 -0.545 0.000 0.920 173 D HN 0.178 nan 8.370 nan 0.000 0.479 174 F N -0.828 119.209 119.950 0.144 0.000 2.639 174 F HA 0.413 4.937 4.527 -0.004 0.000 0.302 174 F C 1.889 177.813 175.800 0.206 0.000 1.097 174 F CA -0.364 57.764 58.000 0.212 0.000 1.294 174 F CB -0.103 39.053 39.000 0.259 0.000 1.027 174 F HN -0.143 nan 8.300 nan 0.000 0.550 175 A N 0.561 123.520 122.820 0.231 0.000 1.908 175 A HA -0.150 4.172 4.320 0.002 0.000 0.218 175 A C 2.189 179.856 177.584 0.137 0.000 1.181 175 A CA 1.586 53.725 52.037 0.171 0.000 0.627 175 A CB -0.770 18.287 19.000 0.095 0.000 0.818 175 A HN 0.411 nan 8.150 nan 0.000 0.445 176 L N -1.203 120.074 121.223 0.091 0.000 2.093 176 L HA -0.140 4.201 4.340 0.002 0.000 0.208 176 L C 2.563 179.515 176.870 0.136 0.000 1.085 176 L CA 1.059 55.938 54.840 0.064 0.000 0.755 176 L CB -0.584 41.462 42.059 -0.022 0.000 0.904 176 L HN 0.465 nan 8.230 nan 0.000 0.435 177 L N 0.122 121.465 121.223 0.200 0.000 2.017 177 L HA -0.192 4.149 4.340 0.002 0.000 0.208 177 L C 2.758 179.812 176.870 0.305 0.000 1.073 177 L CA 1.719 56.715 54.840 0.259 0.000 0.745 177 L CB -0.488 41.781 42.059 0.350 0.000 0.894 177 L HN 0.081 nan 8.230 nan 0.000 0.432 178 R N -0.404 120.309 120.500 0.356 0.000 2.081 178 R HA -0.164 4.178 4.340 0.002 0.000 0.235 178 R C 2.142 178.428 176.300 -0.024 0.000 1.131 178 R CA 1.816 58.137 56.100 0.368 0.000 0.960 178 R CB -0.396 30.172 30.300 0.448 0.000 0.856 178 R HN 0.545 nan 8.270 nan 0.000 0.436 179 E N -0.075 120.117 120.200 -0.014 0.000 2.106 179 E HA -0.194 4.157 4.350 0.002 0.000 0.192 179 E C 1.654 178.246 176.600 -0.014 0.000 0.984 179 E CA 1.050 57.388 56.400 -0.103 0.000 0.806 179 E CB -0.174 29.506 29.700 -0.033 0.000 0.750 179 E HN 0.226 nan 8.360 nan 0.000 0.458 180 F N 1.470 121.392 119.950 -0.047 0.000 2.075 180 F HA -0.189 4.340 4.527 0.003 0.000 0.297 180 F C 1.858 177.653 175.800 -0.009 0.000 1.113 180 F CA 1.385 59.371 58.000 -0.024 0.000 1.218 180 F CB -0.177 38.813 39.000 -0.017 0.000 0.984 180 F HN -0.095 nan 8.300 nan 0.000 0.472 181 L N 0.111 121.347 121.223 0.021 0.000 2.042 181 L HA -0.215 4.126 4.340 0.002 0.000 0.210 181 L C 2.822 179.822 176.870 0.216 0.000 1.076 181 L CA 1.236 56.096 54.840 0.034 0.000 0.749 181 L CB -1.311 40.903 42.059 0.258 0.000 0.893 181 L HN 0.274 nan 8.230 nan 0.000 0.432 182 A N -0.131 122.684 122.820 -0.008 0.000 1.933 182 A HA -0.242 4.079 4.320 0.002 0.000 0.218 182 A C 2.470 180.057 177.584 0.005 0.000 1.175 182 A CA 1.824 53.812 52.037 -0.082 0.000 0.628 182 A CB -0.539 18.065 19.000 -0.659 0.000 0.814 182 A HN 0.364 nan 8.150 nan 0.000 0.444 183 R N -0.872 119.587 120.500 -0.068 0.000 2.127 183 R HA -0.020 4.321 4.340 0.002 0.000 0.217 183 R C 1.346 177.613 176.300 -0.055 0.000 1.074 183 R CA 1.022 57.085 56.100 -0.061 0.000 0.991 183 R CB 0.006 30.257 30.300 -0.082 0.000 0.895 183 R HN 0.426 nan 8.270 nan 0.000 0.450 184 E N -0.588 119.559 120.200 -0.089 0.000 2.400 184 E HA 0.141 4.493 4.350 0.002 0.000 0.195 184 E C 0.622 177.339 176.600 0.196 0.000 1.012 184 E CA 0.732 57.109 56.400 -0.038 0.000 0.875 184 E CB 1.281 30.770 29.700 -0.351 0.000 0.859 184 E HN 0.490 nan 8.360 nan 0.000 0.498 185 G N 1.005 109.928 108.800 0.205 0.000 2.441 185 G HA2 0.170 4.131 3.960 0.002 0.000 0.225 185 G HA3 0.170 4.131 3.960 0.002 0.000 0.225 185 G C -1.452 173.414 174.900 -0.056 0.000 1.200 185 G CA -0.631 44.410 45.100 -0.100 0.000 0.947 185 G HN 0.042 nan 8.290 nan 0.000 0.484 186 K N -0.569 119.655 120.400 -0.293 0.000 2.203 186 K HA 0.800 5.122 4.320 0.002 0.000 0.251 186 K C -1.343 175.236 176.600 -0.035 0.000 0.944 186 K CA -0.617 55.631 56.287 -0.066 0.000 0.829 186 K CB 2.206 34.672 32.500 -0.057 0.000 1.125 186 K HN 0.369 nan 8.250 nan 0.000 0.430 187 T N 1.161 115.811 114.554 0.161 0.000 2.881 187 T HA 0.299 4.651 4.350 0.002 0.000 0.290 187 T C -1.039 173.738 174.700 0.129 0.000 1.000 187 T CA -0.736 61.504 62.100 0.233 0.000 0.978 187 T CB 1.623 70.698 68.868 0.344 0.000 0.997 187 T HN 0.548 nan 8.240 nan 0.000 0.443 188 S N 1.970 117.767 115.700 0.163 0.000 2.473 188 S HA 0.666 5.138 4.470 0.002 0.000 0.307 188 S C -0.463 174.169 174.600 0.054 0.000 1.094 188 S CA -0.630 57.639 58.200 0.115 0.000 1.070 188 S CB 1.175 64.462 63.200 0.145 0.000 1.019 188 S HN 0.504 nan 8.310 nan 0.000 0.480 189 V N 4.493 124.389 119.914 -0.030 0.000 2.448 189 V HA 0.457 4.579 4.120 0.002 0.000 0.295 189 V C -1.536 174.543 176.094 -0.024 0.000 1.025 189 V CA -0.639 61.690 62.300 0.049 0.000 0.859 189 V CB 1.011 32.825 31.823 -0.015 0.000 0.988 189 V HN 0.839 nan 8.190 nan 0.000 0.431 190 Y N 3.885 124.348 120.300 0.272 0.000 2.328 190 Y HA 0.434 4.985 4.550 0.002 0.000 0.333 190 Y C -0.296 175.754 175.900 0.249 0.000 0.958 190 Y CA -0.902 57.390 58.100 0.320 0.000 1.167 190 Y CB 1.128 39.782 38.460 0.324 0.000 1.151 190 Y HN 0.673 nan 8.280 nan 0.000 0.470 191 Y N 4.200 124.682 120.300 0.304 0.000 2.402 191 Y HA 0.240 4.789 4.550 -0.001 0.000 0.333 191 Y C 0.073 176.009 175.900 0.059 0.000 1.076 191 Y CA 0.016 58.228 58.100 0.186 0.000 1.299 191 Y CB 0.606 39.224 38.460 0.263 0.000 1.197 191 Y HN 0.733 nan 8.280 nan 0.000 0.517 192 L N 5.083 125.937 121.223 -0.614 0.000 2.445 192 L HA 0.354 4.696 4.340 0.002 0.000 0.207 192 L C 1.415 177.812 176.870 -0.789 0.000 1.053 192 L CA 0.488 54.948 54.840 -0.634 0.000 0.841 192 L CB -0.571 41.145 42.059 -0.572 0.000 1.074 192 L HN 1.007 nan 8.230 nan 0.000 0.479 193 G N 0.890 109.039 108.800 -1.085 0.000 2.527 193 G HA2 -0.241 3.721 3.960 0.002 0.000 0.227 193 G HA3 -0.241 3.721 3.960 0.002 0.000 0.227 193 G C -0.281 174.476 174.900 -0.238 0.000 1.291 193 G CA -0.464 44.264 45.100 -0.622 0.000 0.904 193 G HN 0.272 nan 8.290 nan 0.000 0.577 194 E N 1.257 121.405 120.200 -0.086 0.000 1.852 194 E HA 0.282 4.634 4.350 0.002 0.000 0.276 194 E C 1.512 178.085 176.600 -0.046 0.000 1.163 194 E CA 0.401 56.792 56.400 -0.015 0.000 1.117 194 E CB 0.430 30.146 29.700 0.026 0.000 1.124 194 E HN 0.906 nan 8.360 nan 0.000 0.458 195 V N -1.245 118.580 119.914 -0.148 0.000 3.621 195 V HA 0.199 4.320 4.120 0.002 0.000 0.285 195 V C 0.261 176.144 176.094 -0.351 0.000 1.346 195 V CA -0.024 62.127 62.300 -0.248 0.000 1.104 195 V CB -0.510 31.102 31.823 -0.351 0.000 0.913 195 V HN 0.185 nan 8.190 nan 0.000 0.432 196 F N 1.884 121.840 119.950 0.009 0.000 2.350 196 F HA 0.532 5.060 4.527 0.002 0.000 0.365 196 F C -1.052 174.750 175.800 0.003 0.000 1.122 196 F CA -2.411 55.594 58.000 0.008 0.000 1.139 196 F CB 1.057 40.060 39.000 0.005 0.000 1.220 196 F HN -0.025 nan 8.300 nan 0.000 0.499 197 P HA -0.217 nan 4.420 nan 0.000 0.216 197 P C 1.065 178.412 177.300 0.078 0.000 1.154 197 P CA 1.547 64.695 63.100 0.079 0.000 0.865 197 P CB 0.241 31.971 31.700 0.051 0.000 0.789 198 Q N -1.398 118.455 119.800 0.089 0.000 2.360 198 Q HA 0.099 4.441 4.340 0.002 0.000 0.202 198 Q C 0.076 176.102 176.000 0.042 0.000 0.915 198 Q CA 0.733 56.565 55.803 0.048 0.000 0.943 198 Q CB 0.360 29.113 28.738 0.025 0.000 1.064 198 Q HN 0.292 nan 8.270 nan 0.000 0.511 199 K N 1.042 121.490 120.400 0.080 0.000 2.345 199 K HA 0.351 4.672 4.320 0.002 0.000 0.255 199 K C -0.613 176.038 176.600 0.086 0.000 0.934 199 K CA -0.517 55.802 56.287 0.054 0.000 0.801 199 K CB 2.112 34.604 32.500 -0.013 0.000 1.137 199 K HN -0.163 nan 8.250 nan 0.000 0.424 200 K N 2.069 122.503 120.400 0.057 0.000 2.150 200 K HA 0.272 4.593 4.320 0.002 0.000 0.261 200 K C -1.006 175.636 176.600 0.069 0.000 1.127 200 K CA -0.262 56.059 56.287 0.057 0.000 0.989 200 K CB 0.237 32.758 32.500 0.035 0.000 1.475 200 K HN 0.330 nan 8.250 nan 0.000 0.391 201 V N 1.654 121.626 119.914 0.098 0.000 3.000 201 V HA 0.222 4.344 4.120 0.002 0.000 0.300 201 V C -1.486 174.670 176.094 0.103 0.000 1.251 201 V CA -0.672 61.685 62.300 0.094 0.000 0.972 201 V CB 2.338 34.224 31.823 0.105 0.000 1.065 201 V HN 0.523 nan 8.190 nan 0.000 0.431 202 S N 4.810 120.548 115.700 0.064 0.000 2.438 202 S HA 0.854 5.325 4.470 0.002 0.000 0.293 202 S C -0.084 174.501 174.600 -0.025 0.000 1.141 202 S CA 0.278 58.504 58.200 0.043 0.000 1.080 202 S CB 0.918 64.206 63.200 0.147 0.000 0.978 202 S HN 1.580 nan 8.310 nan 0.000 0.479 203 A N 3.901 126.664 122.820 -0.096 0.000 2.320 203 A HA 0.848 5.170 4.320 0.002 0.000 0.334 203 A C -0.177 177.300 177.584 -0.178 0.000 1.147 203 A CA -0.662 51.321 52.037 -0.089 0.000 0.820 203 A CB 1.174 20.206 19.000 0.054 0.000 1.218 203 A HN 1.440 nan 8.150 nan 0.000 0.482 204 V N -0.679 119.190 119.914 -0.076 0.000 3.001 204 V HA 0.832 4.953 4.120 0.002 0.000 0.314 204 V C -0.529 175.634 176.094 0.115 0.000 1.099 204 V CA -0.810 61.500 62.300 0.017 0.000 0.989 204 V CB 1.405 33.264 31.823 0.060 0.000 1.040 204 V HN 0.666 nan 8.190 nan 0.000 0.434 205 V N 3.913 123.954 119.914 0.212 0.000 2.439 205 V HA 0.489 4.610 4.120 0.002 0.000 0.282 205 V C 0.015 176.328 176.094 0.366 0.000 1.039 205 V CA -0.338 62.114 62.300 0.253 0.000 0.913 205 V CB 1.460 33.408 31.823 0.208 0.000 0.983 205 V HN 0.883 nan 8.190 nan 0.000 0.460 206 I N 5.711 126.457 120.570 0.294 0.000 2.339 206 I HA 0.524 4.696 4.170 0.002 0.000 0.290 206 I C 0.073 176.328 176.117 0.230 0.000 0.994 206 I CA -0.585 60.893 61.300 0.298 0.000 1.191 206 I CB 0.649 38.776 38.000 0.213 0.000 1.343 206 I HN 0.642 nan 8.210 nan 0.000 0.458 207 R N 7.790 128.460 120.500 0.285 0.000 2.265 207 R HA 0.344 4.685 4.340 0.002 0.000 0.328 207 R C -1.981 174.452 176.300 0.222 0.000 0.969 207 R CA -0.498 55.720 56.100 0.197 0.000 0.832 207 R CB 1.065 31.481 30.300 0.192 0.000 1.139 207 R HN 0.622 nan 8.270 nan 0.000 0.457 208 F N 3.140 123.099 119.950 0.016 0.000 2.495 208 F HA 0.335 4.864 4.527 0.004 0.000 0.327 208 F C -0.888 174.913 175.800 0.002 0.000 1.103 208 F CA -0.538 57.472 58.000 0.016 0.000 0.949 208 F CB 1.890 40.877 39.000 -0.021 0.000 1.142 208 F HN 0.475 nan 8.300 nan 0.000 0.457 209 Q N 5.407 124.713 119.800 -0.824 0.000 2.340 209 Q HA 0.262 4.603 4.340 0.002 0.000 0.268 209 Q C -0.960 174.484 176.000 -0.928 0.000 1.031 209 Q CA -0.894 54.542 55.803 -0.612 0.000 0.804 209 Q CB 1.752 30.319 28.738 -0.284 0.000 1.286 209 Q HN 0.770 nan 8.270 nan 0.000 0.448 210 K N 2.523 122.649 120.400 -0.456 0.000 2.737 210 K HA 0.143 4.464 4.320 0.002 0.000 0.251 210 K C -1.344 175.173 176.600 -0.138 0.000 1.280 210 K CA 0.145 56.310 56.287 -0.205 0.000 1.219 210 K CB -0.245 32.314 32.500 0.097 0.000 1.587 210 K HN 0.633 nan 8.250 nan 0.000 0.279 211 S N -1.081 114.496 115.700 -0.203 0.000 2.611 211 S HA 0.638 5.109 4.470 0.002 0.000 0.270 211 S C 0.035 174.568 174.600 -0.112 0.000 1.131 211 S CA -0.610 57.525 58.200 -0.108 0.000 0.826 211 S CB 0.987 64.140 63.200 -0.078 0.000 1.095 211 S HN 0.553 nan 8.310 nan 0.000 0.461 212 G N 1.290 110.058 108.800 -0.053 0.000 2.601 212 G HA2 0.090 4.051 3.960 0.002 0.000 0.252 212 G HA3 0.090 4.051 3.960 0.002 0.000 0.252 212 G C -0.551 174.344 174.900 -0.008 0.000 1.294 212 G CA 0.644 45.727 45.100 -0.028 0.000 0.912 212 G HN 1.956 nan 8.290 nan 0.000 0.574 213 K N -1.499 118.914 120.400 0.021 0.000 2.578 213 K HA 0.744 5.066 4.320 0.002 0.000 0.287 213 K C 0.101 176.764 176.600 0.105 0.000 1.010 213 K CA 0.097 56.430 56.287 0.078 0.000 0.889 213 K CB 1.476 34.029 32.500 0.088 0.000 1.514 213 K HN 2.814 nan 8.250 nan 0.000 0.424 214 G N -0.162 108.760 108.800 0.203 0.000 2.612 214 G HA2 0.178 4.139 3.960 0.002 0.000 0.686 214 G HA3 0.178 4.139 3.960 0.002 0.000 0.686 214 G C -2.091 172.953 174.900 0.241 0.000 1.274 214 G CA -0.440 44.789 45.100 0.214 0.000 0.849 214 G HN 0.853 nan 8.290 nan 0.000 0.595 215 L N 0.099 121.409 121.223 0.145 0.000 2.386 215 L HA 0.891 5.233 4.340 0.002 0.000 0.271 215 L C -0.013 176.823 176.870 -0.057 0.000 0.993 215 L CA -0.457 54.331 54.840 -0.087 0.000 0.819 215 L CB 2.348 44.063 42.059 -0.573 0.000 1.294 215 L HN 0.893 nan 8.230 nan 0.000 0.414 216 S N 4.988 120.647 115.700 -0.069 0.000 2.519 216 S HA 0.696 5.167 4.470 0.002 0.000 0.309 216 S C -1.095 173.393 174.600 -0.186 0.000 1.100 216 S CA -0.424 57.689 58.200 -0.145 0.000 1.059 216 S CB 1.497 64.670 63.200 -0.045 0.000 1.008 216 S HN 0.609 nan 8.310 nan 0.000 0.478 217 L N 3.732 124.777 121.223 -0.296 0.000 2.307 217 L HA 0.751 5.092 4.340 0.002 0.000 0.284 217 L C -1.933 174.805 176.870 -0.221 0.000 1.023 217 L CA -0.219 54.480 54.840 -0.234 0.000 0.810 217 L CB 0.468 42.347 42.059 -0.299 0.000 1.231 217 L HN 0.716 nan 8.230 nan 0.000 0.423 218 W N 3.635 124.900 121.300 -0.058 0.000 2.819 218 W HA 0.462 5.123 4.660 0.001 0.000 0.337 218 W C -0.174 176.558 176.519 0.354 0.000 1.077 218 W CA -0.560 56.873 57.345 0.146 0.000 1.226 218 W CB 1.184 30.654 29.460 0.016 0.000 1.419 218 W HN 0.429 nan 8.180 nan 0.000 0.502 219 D N 0.532 121.333 120.400 0.669 0.000 2.423 219 D HA 0.571 5.212 4.640 0.002 0.000 0.255 219 D C -0.191 176.387 176.300 0.464 0.000 1.174 219 D CA 0.142 54.448 54.000 0.510 0.000 1.008 219 D CB 1.422 42.469 40.800 0.411 0.000 1.101 219 D HN 0.343 nan 8.370 nan 0.000 0.516 220 T N -2.143 112.608 114.554 0.329 0.000 2.896 220 T HA 0.599 4.951 4.350 0.002 0.000 0.297 220 T C -0.879 173.941 174.700 0.200 0.000 1.108 220 T CA -1.006 61.230 62.100 0.226 0.000 1.004 220 T CB 1.619 70.518 68.868 0.052 0.000 1.159 220 T HN 0.441 nan 8.240 nan 0.000 0.499 221 Q N 0.789 120.682 119.800 0.156 0.000 2.356 221 Q HA 0.583 4.925 4.340 0.002 0.000 0.270 221 Q C -1.034 174.969 176.000 0.005 0.000 1.058 221 Q CA -0.884 54.974 55.803 0.093 0.000 0.802 221 Q CB 2.061 30.841 28.738 0.071 0.000 1.303 221 Q HN 0.860 nan 8.270 nan 0.000 0.444 222 E N 1.797 121.935 120.200 -0.103 0.000 2.191 222 E HA 0.664 5.015 4.350 0.002 0.000 0.278 222 E C -0.960 175.472 176.600 -0.280 0.000 0.972 222 E CA -0.772 55.377 56.400 -0.419 0.000 0.804 222 E CB 1.835 31.108 29.700 -0.711 0.000 1.110 222 E HN 0.579 nan 8.360 nan 0.000 0.394 223 S N 1.889 117.407 115.700 -0.303 0.000 2.806 223 S HA 0.139 4.611 4.470 0.002 0.000 0.306 223 S C 0.568 175.048 174.600 -0.200 0.000 1.167 223 S CA -0.855 57.231 58.200 -0.190 0.000 0.847 223 S CB 1.236 64.366 63.200 -0.117 0.000 1.216 223 S HN 0.723 nan 8.310 nan 0.000 0.532 224 E N 1.525 121.645 120.200 -0.133 0.000 2.097 224 E HA -0.172 4.180 4.350 0.002 0.000 0.196 224 E C 1.660 178.192 176.600 -0.113 0.000 1.000 224 E CA 1.766 58.099 56.400 -0.112 0.000 0.804 224 E CB -0.119 29.536 29.700 -0.076 0.000 0.740 224 E HN 0.596 nan 8.360 nan 0.000 0.454 225 S N -0.621 115.019 115.700 -0.100 0.000 2.603 225 S HA 0.298 4.770 4.470 0.002 0.000 0.220 225 S C 0.784 175.333 174.600 -0.085 0.000 0.967 225 S CA 0.032 58.187 58.200 -0.076 0.000 0.920 225 S CB 0.361 63.533 63.200 -0.048 0.000 0.773 225 S HN 0.425 nan 8.310 nan 0.000 0.529 226 G N 0.552 109.253 108.800 -0.165 0.000 2.409 226 G HA2 0.056 4.017 3.960 0.002 0.000 0.421 226 G HA3 0.056 4.017 3.960 0.002 0.000 0.421 226 G C -0.917 173.787 174.900 -0.326 0.000 1.259 226 G CA -1.005 43.974 45.100 -0.203 0.000 1.011 226 G HN 0.242 nan 8.290 nan 0.000 0.497 227 F N 1.075 120.925 119.950 -0.167 0.000 2.396 227 F HA 0.593 5.122 4.527 0.003 0.000 0.343 227 F C 1.130 176.772 175.800 -0.264 0.000 1.104 227 F CA 0.098 57.881 58.000 -0.362 0.000 1.161 227 F CB 2.029 40.497 39.000 -0.887 0.000 1.146 227 F HN 0.343 nan 8.300 nan 0.000 0.522 228 T N 5.101 119.657 114.554 0.004 0.000 2.786 228 T HA 0.332 4.684 4.350 0.002 0.000 0.283 228 T C -2.643 172.141 174.700 0.140 0.000 0.992 228 T CA -1.550 60.601 62.100 0.084 0.000 0.954 228 T CB 1.404 70.323 68.868 0.086 0.000 0.934 228 T HN 0.214 nan 8.240 nan 0.000 0.440 229 P HA 0.363 nan 4.420 nan 0.000 0.275 229 P C -0.964 176.648 177.300 0.520 0.000 1.227 229 P CA -0.545 62.804 63.100 0.415 0.000 0.781 229 P CB 0.727 32.642 31.700 0.359 0.000 0.906 230 I N 3.845 124.785 120.570 0.616 0.000 2.410 230 I HA 0.195 4.367 4.170 0.002 0.000 0.286 230 I C 0.317 176.751 176.117 0.528 0.000 1.009 230 I CA -1.283 60.316 61.300 0.499 0.000 1.111 230 I CB 1.195 39.407 38.000 0.353 0.000 1.262 230 I HN 0.267 nan 8.210 nan 0.000 0.443 231 L N 6.780 128.161 121.223 0.263 0.000 2.513 231 L HA 0.040 4.381 4.340 0.002 0.000 0.272 231 L C 0.487 177.301 176.870 -0.093 0.000 1.187 231 L CA 0.923 55.570 54.840 -0.321 0.000 0.895 231 L CB 0.370 42.044 42.059 -0.642 0.000 1.147 231 L HN 0.692 nan 8.230 nan 0.000 0.483 232 W N 5.623 126.762 121.300 -0.268 0.000 2.780 232 W HA 0.484 5.148 4.660 0.006 0.000 0.272 232 W C -0.159 176.228 176.519 -0.220 0.000 1.116 232 W CA 0.743 58.018 57.345 -0.115 0.000 1.600 232 W CB 0.462 29.971 29.460 0.081 0.000 1.086 232 W HN 0.656 nan 8.180 nan 0.000 0.584 233 A N 0.757 123.535 122.820 -0.070 0.000 2.610 233 A HA 0.553 4.874 4.320 0.002 0.000 0.291 233 A C -1.658 175.670 177.584 -0.426 0.000 1.086 233 A CA -0.590 51.286 52.037 -0.269 0.000 0.677 233 A CB 1.503 20.408 19.000 -0.158 0.000 1.278 233 A HN 0.116 nan 8.150 nan 0.000 0.414 234 E N -0.191 119.664 120.200 -0.576 0.000 2.248 234 E HA 0.522 4.873 4.350 0.002 0.000 0.267 234 E C -2.064 174.136 176.600 -0.666 0.000 0.877 234 E CA -0.293 55.822 56.400 -0.475 0.000 0.759 234 E CB 2.109 31.618 29.700 -0.319 0.000 1.182 234 E HN 0.524 nan 8.360 nan 0.000 0.418 235 Y N 2.263 122.501 120.300 -0.104 0.000 2.787 235 Y HA 0.213 4.766 4.550 0.005 0.000 0.352 235 Y C -1.720 174.171 175.900 -0.015 0.000 1.027 235 Y CA -1.888 56.195 58.100 -0.028 0.000 1.219 235 Y CB 1.007 39.472 38.460 0.008 0.000 1.110 235 Y HN 0.481 nan 8.280 nan 0.000 0.614 236 P HA -0.161 nan 4.420 nan 0.000 0.225 236 P C 0.419 177.554 177.300 -0.274 0.000 1.148 236 P CA 1.679 64.647 63.100 -0.220 0.000 0.779 236 P CB 0.431 31.881 31.700 -0.417 0.000 0.780 237 H N -3.300 115.891 119.070 0.200 0.000 2.486 237 H HA 0.106 4.663 4.556 0.002 0.000 0.284 237 H C 0.124 175.594 175.328 0.237 0.000 1.103 237 H CA -1.207 54.949 56.048 0.179 0.000 1.089 237 H CB -0.727 29.111 29.762 0.126 0.000 1.603 237 H HN 0.144 nan 8.280 nan 0.000 0.557 238 W N 3.080 124.479 121.300 0.165 0.000 2.409 238 W HA -0.069 4.590 4.660 -0.001 0.000 0.338 238 W C 0.487 177.073 176.519 0.112 0.000 1.273 238 W CA 0.634 58.053 57.345 0.122 0.000 1.299 238 W CB 0.510 30.037 29.460 0.112 0.000 1.192 238 W HN 0.177 nan 8.180 nan 0.000 0.565 239 E N 3.446 123.437 120.200 -0.348 0.000 2.693 239 E HA 0.246 4.597 4.350 0.002 0.000 0.214 239 E C 1.092 177.277 176.600 -0.692 0.000 0.990 239 E CA 0.397 56.553 56.400 -0.406 0.000 1.047 239 E CB 0.444 30.052 29.700 -0.152 0.000 1.039 239 E HN 0.821 nan 8.360 nan 0.000 0.475 240 G N 1.891 109.806 108.800 -1.475 0.000 2.148 240 G HA2 -0.217 3.745 3.960 0.002 0.000 0.203 240 G HA3 -0.217 3.745 3.960 0.002 0.000 0.203 240 G C -0.074 174.677 174.900 -0.249 0.000 0.993 240 G CA -0.437 44.051 45.100 -1.020 0.000 0.661 240 G HN 0.185 nan 8.290 nan 0.000 0.518 241 E N -0.035 120.092 120.200 -0.122 0.000 2.418 241 E HA 0.439 4.790 4.350 0.002 0.000 0.261 241 E C 1.360 178.143 176.600 0.305 0.000 1.070 241 E CA -0.241 56.240 56.400 0.134 0.000 0.931 241 E CB 0.656 30.433 29.700 0.128 0.000 0.954 241 E HN 0.435 nan 8.360 nan 0.000 0.439 242 I N 2.136 122.817 120.570 0.185 0.000 2.919 242 I HA -0.172 4.000 4.170 0.002 0.000 0.303 242 I C 0.190 176.353 176.117 0.076 0.000 1.221 242 I CA 0.840 62.233 61.300 0.156 0.000 1.444 242 I CB 0.034 38.124 38.000 0.150 0.000 1.331 242 I HN 0.288 nan 8.210 nan 0.000 0.572 243 I N 7.532 128.089 120.570 -0.022 0.000 2.336 243 I HA 0.414 4.586 4.170 0.002 0.000 0.292 243 I C 0.104 176.153 176.117 -0.114 0.000 0.991 243 I CA -0.411 60.759 61.300 -0.217 0.000 1.227 243 I CB 0.702 38.446 38.000 -0.427 0.000 1.366 243 I HN 0.571 nan 8.210 nan 0.000 0.466 244 R N 4.749 125.140 120.500 -0.182 0.000 2.808 244 R HA 0.475 4.817 4.340 0.002 0.000 0.272 244 R C -1.444 174.684 176.300 -0.287 0.000 0.995 244 R CA -0.885 55.135 56.100 -0.133 0.000 0.917 244 R CB 1.928 32.119 30.300 -0.181 0.000 1.217 244 R HN 0.301 nan 8.270 nan 0.000 0.471 245 F N 2.039 121.833 119.950 -0.259 0.000 2.462 245 F HA 0.183 4.710 4.527 -0.000 0.000 0.354 245 F C 0.628 176.422 175.800 -0.011 0.000 1.192 245 F CA 0.010 57.800 58.000 -0.350 0.000 1.173 245 F CB 0.443 38.950 39.000 -0.821 0.000 1.402 245 F HN 0.203 nan 8.300 nan 0.000 0.595 246 E N 1.324 121.718 120.200 0.325 0.000 2.319 246 E HA 0.487 4.838 4.350 0.002 0.000 0.268 246 E C 0.129 176.946 176.600 0.361 0.000 1.050 246 E CA -0.496 56.059 56.400 0.259 0.000 0.878 246 E CB 1.511 31.336 29.700 0.209 0.000 1.066 246 E HN 0.508 nan 8.360 nan 0.000 0.406 247 T N -2.442 112.229 114.554 0.195 0.000 2.838 247 T HA 0.164 4.515 4.350 0.002 0.000 0.292 247 T C 0.869 175.605 174.700 0.060 0.000 1.113 247 T CA -0.863 61.300 62.100 0.105 0.000 1.008 247 T CB 1.589 70.529 68.868 0.121 0.000 1.259 247 T HN 0.580 nan 8.240 nan 0.000 0.520 248 E N 0.042 120.249 120.200 0.012 0.000 2.130 248 E HA -0.234 4.117 4.350 0.002 0.000 0.196 248 E C 1.467 178.097 176.600 0.051 0.000 0.998 248 E CA 1.646 58.056 56.400 0.017 0.000 0.806 248 E CB 0.028 29.721 29.700 -0.011 0.000 0.738 248 E HN 0.608 nan 8.360 nan 0.000 0.459 249 E N -0.201 120.038 120.200 0.065 0.000 2.047 249 E HA -0.146 4.206 4.350 0.002 0.000 0.191 249 E C 2.344 179.035 176.600 0.150 0.000 0.987 249 E CA 1.823 58.280 56.400 0.095 0.000 0.799 249 E CB -1.011 28.747 29.700 0.096 0.000 0.752 249 E HN 0.529 nan 8.360 nan 0.000 0.449 250 T N -0.203 114.454 114.554 0.171 0.000 2.720 250 T HA -0.139 4.213 4.350 0.002 0.000 0.268 250 T C 1.905 176.749 174.700 0.241 0.000 1.037 250 T CA 0.900 63.157 62.100 0.261 0.000 1.144 250 T CB -0.048 68.867 68.868 0.078 0.000 0.864 250 T HN -0.060 nan 8.240 nan 0.000 0.444 251 R N 1.338 121.927 120.500 0.147 0.000 2.081 251 R HA 0.043 4.384 4.340 0.002 0.000 0.235 251 R C 2.603 178.965 176.300 0.103 0.000 1.131 251 R CA 1.526 57.697 56.100 0.118 0.000 0.960 251 R CB -0.624 29.727 30.300 0.085 0.000 0.856 251 R HN 0.543 nan 8.270 nan 0.000 0.436 252 K N 0.518 120.972 120.400 0.090 0.000 2.057 252 K HA -0.143 4.179 4.320 0.002 0.000 0.207 252 K C 2.099 178.739 176.600 0.066 0.000 1.049 252 K CA 1.023 57.350 56.287 0.067 0.000 0.931 252 K CB -0.118 32.417 32.500 0.058 0.000 0.714 252 K HN -0.024 nan 8.250 nan 0.000 0.440 253 L N 1.683 122.957 121.223 0.085 0.000 2.072 253 L HA -0.095 4.247 4.340 0.002 0.000 0.205 253 L C 1.803 178.699 176.870 0.042 0.000 1.079 253 L CA 1.670 56.538 54.840 0.046 0.000 0.752 253 L CB -0.203 41.843 42.059 -0.022 0.000 0.906 253 L HN 0.185 nan 8.230 nan 0.000 0.436 254 E N -0.219 120.039 120.200 0.097 0.000 2.118 254 E HA -0.215 4.136 4.350 0.002 0.000 0.195 254 E C 2.030 178.677 176.600 0.079 0.000 0.992 254 E CA 1.730 58.198 56.400 0.113 0.000 0.804 254 E CB -0.291 29.509 29.700 0.167 0.000 0.741 254 E HN 0.729 nan 8.360 nan 0.000 0.458 255 I N -1.055 119.554 120.570 0.065 0.000 3.564 255 I HA 0.020 4.191 4.170 0.002 0.000 0.294 255 I C 2.006 178.137 176.117 0.024 0.000 1.289 255 I CA 0.580 61.906 61.300 0.043 0.000 1.325 255 I CB -0.021 38.003 38.000 0.039 0.000 1.039 255 I HN -0.076 nan 8.210 nan 0.000 0.474 256 S N 0.390 116.103 115.700 0.021 0.000 2.527 256 S HA 0.352 4.824 4.470 0.002 0.000 0.222 256 S C 0.919 175.508 174.600 -0.018 0.000 0.985 256 S CA 0.220 58.416 58.200 -0.006 0.000 0.921 256 S CB -0.206 62.984 63.200 -0.018 0.000 0.772 256 S HN 0.626 nan 8.310 nan 0.000 0.529 257 G N -0.024 108.780 108.800 0.007 0.000 2.649 257 G HA2 0.543 4.505 3.960 0.002 0.000 0.290 257 G HA3 0.543 4.505 3.960 0.002 0.000 0.290 257 G C -1.106 173.813 174.900 0.032 0.000 1.426 257 G CA -1.013 44.092 45.100 0.009 0.000 0.794 257 G HN 0.194 nan 8.290 nan 0.000 0.483 258 M N 1.385 121.003 119.600 0.030 0.000 2.228 258 M HA 0.191 4.672 4.480 0.002 0.000 0.351 258 M C -2.076 174.273 176.300 0.081 0.000 1.233 258 M CA -1.085 54.236 55.300 0.035 0.000 1.129 258 M CB 1.117 33.728 32.600 0.018 0.000 1.604 258 M HN 0.135 nan 8.290 nan 0.000 0.457 259 P HA -0.051 nan 4.420 nan 0.000 0.266 259 P C 0.437 177.809 177.300 0.120 0.000 1.195 259 P CA -0.154 63.005 63.100 0.099 0.000 0.768 259 P CB 0.403 32.150 31.700 0.079 0.000 0.838 260 L N 4.203 125.513 121.223 0.145 0.000 2.079 260 L HA -0.091 4.251 4.340 0.002 0.000 0.210 260 L C 2.188 179.183 176.870 0.209 0.000 1.081 260 L CA 2.430 57.392 54.840 0.203 0.000 0.752 260 L CB -1.533 40.606 42.059 0.133 0.000 0.896 260 L HN 0.538 nan 8.230 nan 0.000 0.433 261 G N -1.653 107.214 108.800 0.113 0.000 2.509 261 G HA2 -0.221 3.740 3.960 0.002 0.000 0.218 261 G HA3 -0.221 3.740 3.960 0.002 0.000 0.218 261 G C 1.115 176.050 174.900 0.058 0.000 1.124 261 G CA 0.744 45.891 45.100 0.079 0.000 0.776 261 G HN 0.411 nan 8.290 nan 0.000 0.547 262 D N -0.136 120.302 120.400 0.063 0.000 2.347 262 D HA 0.085 4.726 4.640 0.002 0.000 0.213 262 D C 2.327 178.649 176.300 0.037 0.000 0.985 262 D CA 0.223 54.252 54.000 0.048 0.000 0.879 262 D CB 0.320 41.150 40.800 0.050 0.000 0.919 262 D HN 0.328 nan 8.370 nan 0.000 0.526 263 L N -1.431 119.784 121.223 -0.013 0.000 2.470 263 L HA 0.191 4.533 4.340 0.002 0.000 0.219 263 L C -0.048 176.482 176.870 -0.567 0.000 1.071 263 L CA 0.322 54.992 54.840 -0.282 0.000 0.850 263 L CB 0.397 42.310 42.059 -0.244 0.000 1.040 263 L HN -0.163 nan 8.230 nan 0.000 0.475 264 F N -1.624 118.259 119.950 -0.111 0.000 2.565 264 F HA 0.403 4.934 4.527 0.005 0.000 0.313 264 F C 0.217 175.916 175.800 -0.168 0.000 1.091 264 F CA -1.045 56.884 58.000 -0.118 0.000 0.915 264 F CB 1.103 40.081 39.000 -0.038 0.000 1.208 264 F HN -0.141 nan 8.300 nan 0.000 0.453 265 H N 3.749 122.906 119.070 0.146 0.000 2.764 265 H HA 0.366 4.923 4.556 0.001 0.000 0.341 265 H C -0.286 175.070 175.328 0.047 0.000 1.072 265 H CA 0.411 56.500 56.048 0.069 0.000 1.444 265 H CB 1.049 30.823 29.762 0.020 0.000 1.458 265 H HN 0.433 nan 8.280 nan 0.000 0.572 266 I N 4.578 125.226 120.570 0.130 0.000 2.362 266 I HA 0.296 4.468 4.170 0.002 0.000 0.289 266 I C 0.309 176.467 176.117 0.069 0.000 0.994 266 I CA -0.629 60.700 61.300 0.050 0.000 1.158 266 I CB 0.992 38.989 38.000 -0.005 0.000 1.315 266 I HN 0.272 nan 8.210 nan 0.000 0.451 267 R N 4.509 125.011 120.500 0.004 0.000 2.892 267 R HA 0.585 4.926 4.340 0.002 0.000 0.265 267 R C -1.308 175.116 176.300 0.205 0.000 1.025 267 R CA -0.983 55.142 56.100 0.042 0.000 0.982 267 R CB 2.428 32.598 30.300 -0.217 0.000 1.185 267 R HN 0.393 nan 8.270 nan 0.000 0.484 268 F N 0.107 120.138 119.950 0.136 0.000 2.523 268 F HA 0.568 5.157 4.527 0.102 0.000 0.329 268 F C 0.271 176.236 175.800 0.275 0.000 1.061 268 F CA -0.565 57.518 58.000 0.138 0.000 0.967 268 F CB 1.610 40.602 39.000 -0.014 0.000 1.218 268 F HN 0.669 nan 8.300 nan 0.000 0.480 269 A N 2.595 125.389 122.820 -0.043 0.000 2.507 269 A HA 0.455 4.777 4.320 0.002 0.000 0.235 269 A C -0.025 177.783 177.584 0.374 0.000 1.070 269 A CA 0.012 52.195 52.037 0.244 0.000 0.768 269 A CB -0.563 18.576 19.000 0.232 0.000 1.011 269 A HN 1.155 nan 8.150 nan 0.000 0.502 270 A N 2.331 125.368 122.820 0.361 0.000 2.555 270 A HA 0.421 4.742 4.320 0.002 0.000 0.233 270 A C 0.674 178.495 177.584 0.395 0.000 1.060 270 A CA -0.050 52.133 52.037 0.244 0.000 0.759 270 A CB -0.003 18.992 19.000 -0.009 0.000 0.995 270 A HN 0.785 nan 8.150 nan 0.000 0.506 271 R N 1.664 122.328 120.500 0.273 0.000 2.543 271 R HA 0.285 4.627 4.340 0.002 0.000 0.268 271 R C 1.730 178.232 176.300 0.336 0.000 1.067 271 R CA 0.075 56.351 56.100 0.292 0.000 1.142 271 R CB 0.033 30.450 30.300 0.194 0.000 1.110 271 R HN 0.973 nan 8.270 nan 0.000 0.549 272 S N 0.917 116.786 115.700 0.281 0.000 2.372 272 S HA -0.139 4.332 4.470 0.002 0.000 0.227 272 S C -1.010 173.731 174.600 0.234 0.000 1.044 272 S CA 1.314 59.666 58.200 0.255 0.000 1.050 272 S CB -1.113 62.172 63.200 0.143 0.000 0.901 272 S HN 0.444 nan 8.310 nan 0.000 0.447 273 P HA 0.001 nan 4.420 nan 0.000 0.218 273 P C 1.285 178.655 177.300 0.116 0.000 1.149 273 P CA 1.231 64.405 63.100 0.124 0.000 0.817 273 P CB -0.154 31.602 31.700 0.093 0.000 0.785 274 E N -1.261 118.996 120.200 0.096 0.000 2.077 274 E HA -0.166 4.185 4.350 0.002 0.000 0.193 274 E C 1.691 178.275 176.600 -0.026 0.000 0.989 274 E CA 1.079 57.476 56.400 -0.004 0.000 0.800 274 E CB -0.605 29.029 29.700 -0.110 0.000 0.746 274 E HN 0.276 nan 8.360 nan 0.000 0.452 275 F N 1.475 121.469 119.950 0.074 0.000 2.163 275 F HA -0.075 4.446 4.527 -0.010 0.000 0.297 275 F C 2.275 178.127 175.800 0.086 0.000 1.094 275 F CA 1.047 59.083 58.000 0.061 0.000 1.290 275 F CB -0.109 38.901 39.000 0.016 0.000 1.017 275 F HN -0.173 nan 8.300 nan 0.000 0.483 276 K N 0.573 121.131 120.400 0.263 0.000 2.152 276 K HA -0.200 4.121 4.320 0.002 0.000 0.206 276 K C 1.793 178.475 176.600 0.136 0.000 1.048 276 K CA 1.674 58.065 56.287 0.172 0.000 0.933 276 K CB -0.230 32.348 32.500 0.130 0.000 0.721 276 K HN 0.356 nan 8.250 nan 0.000 0.447 277 K N -0.057 120.415 120.400 0.121 0.000 2.367 277 K HA -0.010 4.312 4.320 0.002 0.000 0.194 277 K C 0.161 176.805 176.600 0.073 0.000 1.027 277 K CA 0.035 56.370 56.287 0.078 0.000 1.075 277 K CB -0.044 32.485 32.500 0.048 0.000 0.845 277 K HN 0.076 nan 8.250 nan 0.000 0.529 278 H N 2.872 121.962 119.070 0.033 0.000 2.848 278 H HA 0.088 4.645 4.556 0.002 0.000 0.317 278 H C -1.595 173.753 175.328 0.033 0.000 1.046 278 H CA -1.451 54.605 56.048 0.013 0.000 1.470 278 H CB 1.323 31.076 29.762 -0.014 0.000 1.483 278 H HN -0.067 nan 8.280 nan 0.000 0.548 279 P HA -0.155 nan 4.420 nan 0.000 0.222 279 P C 0.750 178.097 177.300 0.078 0.000 1.147 279 P CA 1.409 64.464 63.100 -0.075 0.000 0.790 279 P CB 0.131 31.737 31.700 -0.157 0.000 0.780 280 A N -0.399 122.594 122.820 0.290 0.000 2.119 280 A HA 0.085 4.406 4.320 0.002 0.000 0.216 280 A C 1.190 178.902 177.584 0.212 0.000 1.152 280 A CA 0.403 52.603 52.037 0.271 0.000 0.708 280 A CB -0.686 18.504 19.000 0.317 0.000 0.805 280 A HN 0.071 nan 8.150 nan 0.000 0.460 281 V N 2.023 122.086 119.914 0.249 0.000 2.583 281 V HA 0.338 4.459 4.120 0.002 0.000 0.287 281 V C 0.160 176.355 176.094 0.168 0.000 1.051 281 V CA -0.418 62.005 62.300 0.205 0.000 1.010 281 V CB 0.900 32.872 31.823 0.248 0.000 0.988 281 V HN 0.434 nan 8.190 nan 0.000 0.478 282 R N 3.460 124.071 120.500 0.185 0.000 2.892 282 R HA 0.533 4.875 4.340 0.002 0.000 0.265 282 R C -0.032 176.428 176.300 0.266 0.000 1.025 282 R CA -0.901 55.301 56.100 0.170 0.000 0.982 282 R CB 1.476 31.842 30.300 0.110 0.000 1.185 282 R HN 0.455 nan 8.270 nan 0.000 0.484 283 K N 0.662 121.184 120.400 0.202 0.000 2.372 283 K HA 0.219 4.540 4.320 0.002 0.000 0.200 283 K C -0.274 176.452 176.600 0.210 0.000 1.022 283 K CA 0.098 56.550 56.287 0.274 0.000 1.125 283 K CB 0.577 33.168 32.500 0.152 0.000 0.855 283 K HN 0.393 nan 8.250 nan 0.000 0.524 284 E N 0.634 120.782 120.200 -0.087 0.000 2.356 284 E HA 0.316 4.668 4.350 0.002 0.000 0.275 284 E C -2.783 173.184 176.600 -1.055 0.000 0.904 284 E CA -2.425 53.612 56.400 -0.604 0.000 0.757 284 E CB 2.402 31.919 29.700 -0.305 0.000 1.232 284 E HN -0.205 nan 8.360 nan 0.000 0.442 285 P HA 0.422 nan 4.420 nan 0.000 0.272 285 P C -0.403 176.563 177.300 -0.557 0.000 1.240 285 P CA -0.191 62.103 63.100 -1.343 0.000 0.791 285 P CB 0.881 32.013 31.700 -0.947 0.000 0.978 286 G N 0.020 108.623 108.800 -0.328 0.000 2.506 286 G HA2 0.450 4.412 3.960 0.002 0.000 0.292 286 G HA3 0.450 4.412 3.960 0.002 0.000 0.292 286 G C -3.354 171.492 174.900 -0.091 0.000 1.425 286 G CA -0.988 44.009 45.100 -0.173 0.000 0.788 286 G HN 0.214 nan 8.290 nan 0.000 0.490 287 P HA 0.326 nan 4.420 nan 0.000 0.263 287 P C 1.065 178.351 177.300 -0.024 0.000 1.195 287 P CA 1.790 64.868 63.100 -0.036 0.000 0.762 287 P CB 0.941 32.622 31.700 -0.031 0.000 0.799 288 G N 2.109 110.900 108.800 -0.015 0.000 2.184 288 G HA2 -0.245 3.716 3.960 0.002 0.000 0.264 288 G HA3 -0.245 3.716 3.960 0.002 0.000 0.264 288 G C -0.058 174.833 174.900 -0.014 0.000 0.975 288 G CA -0.201 44.890 45.100 -0.014 0.000 0.642 288 G HN 0.466 nan 8.290 nan 0.000 0.536 289 L N 0.707 121.933 121.223 0.004 0.000 2.325 289 L HA 0.742 5.083 4.340 0.002 0.000 0.279 289 L C 0.829 177.757 176.870 0.097 0.000 1.054 289 L CA -1.101 53.769 54.840 0.050 0.000 0.804 289 L CB 1.656 43.765 42.059 0.082 0.000 1.200 289 L HN 0.247 nan 8.230 nan 0.000 0.436 290 V N 0.384 120.325 119.914 0.046 0.000 2.960 290 V HA 0.674 4.795 4.120 0.002 0.000 0.315 290 V C -2.687 173.387 176.094 -0.033 0.000 1.087 290 V CA -2.714 59.586 62.300 -0.000 0.000 0.982 290 V CB 1.671 33.244 31.823 -0.417 0.000 1.039 290 V HN 0.493 nan 8.190 nan 0.000 0.437 291 P HA 0.237 nan 4.420 nan 0.000 0.271 291 P C -0.419 176.628 177.300 -0.421 0.000 1.216 291 P CA -0.086 62.714 63.100 -0.499 0.000 0.776 291 P CB 0.662 32.113 31.700 -0.416 0.000 0.881 292 V N 4.719 124.297 119.914 -0.559 0.000 2.439 292 V HA 0.051 4.173 4.120 0.002 0.000 0.271 292 V C 0.739 176.500 176.094 -0.554 0.000 1.040 292 V CA 0.008 61.947 62.300 -0.602 0.000 1.002 292 V CB -0.452 30.892 31.823 -0.797 0.000 1.000 292 V HN 0.350 nan 8.190 nan 0.000 0.477 293 L N 5.527 126.401 121.223 -0.581 0.000 2.418 293 L HA 0.529 4.870 4.340 0.002 0.000 0.265 293 L C 0.856 177.538 176.870 -0.314 0.000 1.143 293 L CA -0.027 54.452 54.840 -0.601 0.000 0.809 293 L CB 1.261 42.551 42.059 -1.282 0.000 1.124 293 L HN 0.828 nan 8.230 nan 0.000 0.456 294 T N -2.145 112.309 114.554 -0.166 0.000 2.762 294 T HA 0.362 4.714 4.350 0.002 0.000 0.272 294 T C 1.114 175.864 174.700 0.085 0.000 0.982 294 T CA -0.106 61.998 62.100 0.006 0.000 1.013 294 T CB 1.221 70.066 68.868 -0.039 0.000 1.309 294 T HN 0.599 nan 8.240 nan 0.000 0.572 295 G N -0.210 108.627 108.800 0.061 0.000 2.462 295 G HA2 -0.173 3.789 3.960 0.002 0.000 0.220 295 G HA3 -0.173 3.789 3.960 0.002 0.000 0.220 295 G C 1.527 176.368 174.900 -0.097 0.000 1.121 295 G CA 0.350 45.463 45.100 0.020 0.000 0.758 295 G HN 0.750 nan 8.290 nan 0.000 0.559 296 R N -0.075 120.289 120.500 -0.227 0.000 2.189 296 R HA -0.015 4.326 4.340 0.002 0.000 0.223 296 R C 1.897 177.977 176.300 -0.368 0.000 1.092 296 R CA 1.146 56.978 56.100 -0.447 0.000 0.989 296 R CB -0.181 29.516 30.300 -1.004 0.000 0.876 296 R HN 0.391 nan 8.270 nan 0.000 0.457 297 N N 0.003 118.569 118.700 -0.224 0.000 2.463 297 N HA -0.030 4.711 4.740 0.002 0.000 0.181 297 N C -0.352 174.987 175.510 -0.286 0.000 1.078 297 N CA 0.157 53.061 53.050 -0.243 0.000 0.902 297 N CB 0.294 38.572 38.487 -0.348 0.000 0.970 297 N HN -0.012 nan 8.380 nan 0.000 0.451 298 L N 1.412 122.548 121.223 -0.146 0.000 2.257 298 L HA 0.334 4.675 4.340 0.002 0.000 0.290 298 L C -0.676 176.000 176.870 -0.325 0.000 1.044 298 L CA -0.231 54.526 54.840 -0.137 0.000 0.810 298 L CB 0.407 42.467 42.059 0.003 0.000 1.193 298 L HN -0.136 nan 8.230 nan 0.000 0.425 299 K N 5.084 125.164 120.400 -0.534 0.000 2.295 299 K HA 0.595 4.917 4.320 0.002 0.000 0.239 299 K C -2.661 173.726 176.600 -0.356 0.000 0.991 299 K CA -2.116 53.808 56.287 -0.605 0.000 0.845 299 K CB 1.186 32.876 32.500 -1.351 0.000 1.197 299 K HN 0.277 nan 8.250 nan 0.000 0.441 300 P HA 0.075 nan 4.420 nan 0.000 0.269 300 P C 0.471 177.824 177.300 0.088 0.000 1.252 300 P CA 0.569 63.645 63.100 -0.039 0.000 0.780 300 P CB 0.057 31.758 31.700 0.000 0.000 0.829 301 G N 2.090 110.938 108.800 0.080 0.000 2.162 301 G HA2 -0.163 3.799 3.960 0.002 0.000 0.260 301 G HA3 -0.163 3.799 3.960 0.002 0.000 0.260 301 G C -0.338 174.760 174.900 0.330 0.000 0.976 301 G CA 0.017 45.227 45.100 0.184 0.000 0.655 301 G HN 0.622 nan 8.290 nan 0.000 0.533 302 W N -1.634 119.674 121.300 0.012 0.000 3.059 302 W HA 0.665 5.331 4.660 0.011 0.000 0.329 302 W C -1.402 175.077 176.519 -0.067 0.000 1.246 302 W CA -1.095 56.248 57.345 -0.002 0.000 1.190 302 W CB 0.774 30.235 29.460 0.002 0.000 1.423 302 W HN 0.455 nan 8.180 nan 0.000 0.571 303 V N 2.167 122.059 119.914 -0.036 0.000 2.487 303 V HA 0.146 4.268 4.120 0.002 0.000 0.298 303 V C -0.501 175.323 176.094 -0.449 0.000 1.028 303 V CA -0.295 61.722 62.300 -0.472 0.000 0.860 303 V CB 1.511 32.878 31.823 -0.760 0.000 0.991 303 V HN 0.486 nan 8.190 nan 0.000 0.427 304 D N 3.222 123.330 120.400 -0.486 0.000 2.422 304 D HA 0.162 4.804 4.640 0.002 0.000 0.227 304 D C 0.285 176.428 176.300 -0.262 0.000 1.190 304 D CA -0.016 53.898 54.000 -0.144 0.000 0.905 304 D CB 0.600 41.333 40.800 -0.112 0.000 1.034 304 D HN 0.506 nan 8.370 nan 0.000 0.507 305 Y N 1.534 121.777 120.300 -0.094 0.000 2.583 305 Y HA 0.034 4.586 4.550 0.004 0.000 0.293 305 Y C 1.940 177.809 175.900 -0.052 0.000 1.157 305 Y CA 0.309 58.267 58.100 -0.237 0.000 1.315 305 Y CB 0.419 38.642 38.460 -0.396 0.000 1.021 305 Y HN 0.385 nan 8.280 nan 0.000 0.536 306 E N 0.083 120.357 120.200 0.122 0.000 2.251 306 E HA 0.048 4.399 4.350 0.002 0.000 0.194 306 E C 0.336 176.962 176.600 0.043 0.000 0.964 306 E CA 0.310 56.780 56.400 0.116 0.000 0.868 306 E CB 0.165 29.935 29.700 0.118 0.000 0.828 306 E HN 0.282 nan 8.360 nan 0.000 0.481 307 K N 2.256 122.638 120.400 -0.029 0.000 2.249 307 K HA 0.146 4.468 4.320 0.002 0.000 0.280 307 K C 0.185 176.575 176.600 -0.349 0.000 1.033 307 K CA -0.230 55.955 56.287 -0.169 0.000 0.946 307 K CB 0.735 33.125 32.500 -0.183 0.000 1.005 307 K HN -0.084 nan 8.250 nan 0.000 0.469 308 N N 2.644 121.103 118.700 -0.402 0.000 2.425 308 N HA 0.082 4.824 4.740 0.002 0.000 0.268 308 N C -0.228 174.922 175.510 -0.600 0.000 0.991 308 N CA -0.168 52.577 53.050 -0.510 0.000 0.931 308 N CB 0.636 38.803 38.487 -0.534 0.000 1.130 308 N HN 0.604 nan 8.380 nan 0.000 0.493 309 H N 0.884 119.803 119.070 -0.252 0.000 2.827 309 H HA 0.089 4.647 4.556 0.004 0.000 0.269 309 H C 1.189 176.402 175.328 -0.192 0.000 1.031 309 H CA 0.262 56.204 56.048 -0.177 0.000 1.202 309 H CB 0.707 30.383 29.762 -0.142 0.000 1.511 309 H HN 0.610 nan 8.280 nan 0.000 0.517 310 S N -0.716 114.860 115.700 -0.207 0.000 2.492 310 S HA 0.197 4.669 4.470 0.002 0.000 0.218 310 S C 1.838 176.311 174.600 -0.212 0.000 1.016 310 S CA 0.561 58.632 58.200 -0.214 0.000 0.916 310 S CB 0.532 63.539 63.200 -0.323 0.000 0.791 310 S HN 0.447 nan 8.310 nan 0.000 0.513 311 G N 0.984 109.596 108.800 -0.314 0.000 2.159 311 G HA2 -0.201 3.760 3.960 0.002 0.000 0.256 311 G HA3 -0.201 3.760 3.960 0.002 0.000 0.256 311 G C -0.166 174.644 174.900 -0.150 0.000 0.977 311 G CA 0.461 45.467 45.100 -0.155 0.000 0.652 311 G HN 0.561 nan 8.290 nan 0.000 0.531 312 L N -0.787 120.166 121.223 -0.449 0.000 2.362 312 L HA 0.789 5.130 4.340 0.002 0.000 0.271 312 L C -0.190 176.397 176.870 -0.472 0.000 1.002 312 L CA -1.219 53.483 54.840 -0.230 0.000 0.818 312 L CB 1.634 43.578 42.059 -0.192 0.000 1.298 312 L HN 0.096 nan 8.230 nan 0.000 0.420 313 W N 4.512 125.769 121.300 -0.072 0.000 3.032 313 W HA 0.714 5.381 4.660 0.010 0.000 0.335 313 W C -0.449 176.037 176.519 -0.057 0.000 1.154 313 W CA -0.628 56.669 57.345 -0.080 0.000 1.204 313 W CB 2.400 31.825 29.460 -0.059 0.000 1.416 313 W HN 0.477 nan 8.180 nan 0.000 0.521 314 M N 1.518 121.190 119.600 0.120 0.000 2.682 314 M HA 0.503 4.984 4.480 0.002 0.000 0.272 314 M C -3.093 173.203 176.300 -0.007 0.000 1.232 314 M CA -2.013 53.325 55.300 0.064 0.000 0.849 314 M CB 2.368 34.996 32.600 0.046 0.000 1.695 314 M HN -0.138 nan 8.290 nan 0.000 0.481 315 P HA 0.149 nan 4.420 nan 0.000 0.271 315 P C -0.213 177.027 177.300 -0.101 0.000 1.226 315 P CA -0.052 63.021 63.100 -0.045 0.000 0.765 315 P CB 0.817 32.510 31.700 -0.012 0.000 0.835 316 K N 4.015 124.307 120.400 -0.180 0.000 2.089 316 K HA -0.239 4.082 4.320 0.002 0.000 0.210 316 K C 1.545 178.080 176.600 -0.108 0.000 1.048 316 K CA 2.006 58.147 56.287 -0.243 0.000 0.926 316 K CB 0.029 32.327 32.500 -0.336 0.000 0.714 316 K HN 0.587 nan 8.250 nan 0.000 0.448 317 E N -0.301 119.863 120.200 -0.060 0.000 2.338 317 E HA -0.166 4.185 4.350 0.002 0.000 0.197 317 E C 1.496 178.093 176.600 -0.004 0.000 1.007 317 E CA 0.591 56.982 56.400 -0.015 0.000 0.849 317 E CB 0.019 29.716 29.700 -0.004 0.000 0.774 317 E HN 0.175 nan 8.360 nan 0.000 0.506 318 R N 0.141 120.630 120.500 -0.018 0.000 2.317 318 R HA 0.225 4.566 4.340 0.002 0.000 0.208 318 R C 1.981 178.248 176.300 -0.055 0.000 0.914 318 R CA 0.651 56.743 56.100 -0.014 0.000 1.060 318 R CB 0.222 30.529 30.300 0.012 0.000 1.015 318 R HN 0.257 nan 8.270 nan 0.000 0.498 319 A N 2.492 125.293 122.820 -0.031 0.000 1.940 319 A HA -0.239 4.083 4.320 0.002 0.000 0.219 319 A C 2.035 179.679 177.584 0.101 0.000 1.176 319 A CA 1.722 53.772 52.037 0.021 0.000 0.631 319 A CB -0.308 18.695 19.000 0.004 0.000 0.814 319 A HN 0.380 nan 8.150 nan 0.000 0.446 320 K N -0.031 120.401 120.400 0.054 0.000 2.360 320 K HA -0.138 4.183 4.320 0.002 0.000 0.201 320 K C 1.263 177.821 176.600 -0.071 0.000 1.046 320 K CA 1.590 57.871 56.287 -0.010 0.000 0.945 320 K CB -0.285 32.216 32.500 0.002 0.000 0.750 320 K HN 0.584 nan 8.250 nan 0.000 0.464 321 E N 0.686 120.852 120.200 -0.058 0.000 2.274 321 E HA -0.090 4.261 4.350 0.002 0.000 0.194 321 E C 1.631 178.169 176.600 -0.103 0.000 0.996 321 E CA 0.713 57.087 56.400 -0.042 0.000 0.840 321 E CB -0.016 29.721 29.700 0.062 0.000 0.772 321 E HN 0.264 nan 8.360 nan 0.000 0.491 322 L N -0.216 120.894 121.223 -0.188 0.000 2.145 322 L HA 0.060 4.401 4.340 0.002 0.000 0.201 322 L C 0.747 177.419 176.870 -0.329 0.000 1.075 322 L CA 0.823 55.507 54.840 -0.260 0.000 0.773 322 L CB 0.324 42.135 42.059 -0.413 0.000 0.936 322 L HN -0.139 nan 8.230 nan 0.000 0.451 323 R N 0.129 120.327 120.500 -0.504 0.000 2.538 323 R HA 0.154 4.495 4.340 0.002 0.000 0.292 323 R C -0.089 175.725 176.300 -0.809 0.000 1.008 323 R CA -0.395 55.146 56.100 -0.931 0.000 0.896 323 R CB 1.452 30.556 30.300 -1.995 0.000 1.187 323 R HN 0.088 nan 8.270 nan 0.000 0.440 324 D N 2.448 122.545 120.400 -0.504 0.000 2.190 324 D HA -0.217 4.425 4.640 0.002 0.000 0.200 324 D C 1.344 177.520 176.300 -0.207 0.000 0.992 324 D CA 1.470 55.319 54.000 -0.252 0.000 0.854 324 D CB -0.343 40.389 40.800 -0.113 0.000 0.936 324 D HN 0.572 nan 8.370 nan 0.000 0.462 325 F N -0.911 118.906 119.950 -0.223 0.000 2.699 325 F HA 0.120 4.643 4.527 -0.006 0.000 0.298 325 F C 1.361 177.118 175.800 -0.071 0.000 1.154 325 F CA -0.313 57.564 58.000 -0.204 0.000 1.457 325 F CB -1.016 37.782 39.000 -0.336 0.000 1.106 325 F HN -0.215 nan 8.300 nan 0.000 0.585 326 Y N 1.229 121.448 120.300 -0.135 0.000 2.571 326 Y HA 0.198 4.745 4.550 -0.006 0.000 0.294 326 Y C 2.415 178.408 175.900 0.155 0.000 1.141 326 Y CA -0.117 58.045 58.100 0.105 0.000 1.308 326 Y CB -1.108 37.342 38.460 -0.018 0.000 1.002 326 Y HN 0.295 nan 8.280 nan 0.000 0.551 327 A N -1.006 121.953 122.820 0.231 0.000 2.169 327 A HA 0.065 4.386 4.320 0.002 0.000 0.212 327 A C 0.936 178.640 177.584 0.200 0.000 1.153 327 A CA 0.740 52.881 52.037 0.174 0.000 0.756 327 A CB -0.396 18.666 19.000 0.103 0.000 0.813 327 A HN 0.175 nan 8.150 nan 0.000 0.471 328 T N 1.867 116.579 114.554 0.264 0.000 2.792 328 T HA 0.493 4.845 4.350 0.002 0.000 0.280 328 T C -2.971 171.913 174.700 0.307 0.000 0.990 328 T CA -1.283 60.970 62.100 0.254 0.000 0.960 328 T CB 1.714 70.718 68.868 0.226 0.000 0.939 328 T HN -0.069 nan 8.240 nan 0.000 0.439 329 P HA 0.112 nan 4.420 nan 0.000 0.265 329 P C -0.375 176.721 177.300 -0.339 0.000 1.193 329 P CA 0.192 63.252 63.100 -0.067 0.000 0.765 329 P CB 0.256 32.023 31.700 0.112 0.000 0.823 330 H N 0.907 119.425 119.070 -0.920 0.000 2.967 330 H HA 0.353 4.909 4.556 -0.000 0.000 0.318 330 H C -1.585 173.165 175.328 -0.963 0.000 1.375 330 H CA -1.151 54.305 56.048 -0.987 0.000 1.132 330 H CB 0.315 29.925 29.762 -0.254 0.000 1.848 330 H HN 0.192 nan 8.280 nan 0.000 0.524 331 L N 1.822 122.837 121.223 -0.347 0.000 2.367 331 L HA 0.375 4.717 4.340 0.002 0.000 0.275 331 L C -0.864 175.876 176.870 -0.217 0.000 1.129 331 L CA -0.070 54.701 54.840 -0.114 0.000 0.839 331 L CB 0.577 42.649 42.059 0.021 0.000 1.133 331 L HN 0.450 nan 8.230 nan 0.000 0.453 332 V N 5.805 125.509 119.914 -0.350 0.000 2.495 332 V HA 0.607 4.728 4.120 0.002 0.000 0.298 332 V C -0.431 175.421 176.094 -0.403 0.000 1.031 332 V CA -0.694 61.259 62.300 -0.579 0.000 0.871 332 V CB 1.838 33.080 31.823 -0.968 0.000 0.988 332 V HN 0.552 nan 8.190 nan 0.000 0.432 333 V N 2.933 122.642 119.914 -0.343 0.000 2.656 333 V HA 0.768 4.889 4.120 0.002 0.000 0.307 333 V C 0.434 176.507 176.094 -0.035 0.000 1.051 333 V CA -0.763 61.448 62.300 -0.148 0.000 0.893 333 V CB 1.969 33.737 31.823 -0.091 0.000 0.999 333 V HN 1.041 nan 8.190 nan 0.000 0.426 334 A N 1.495 124.306 122.820 -0.014 0.000 2.445 334 A HA 0.390 4.711 4.320 0.002 0.000 0.242 334 A C 0.555 178.283 177.584 0.239 0.000 1.075 334 A CA 0.333 52.388 52.037 0.030 0.000 0.777 334 A CB -0.035 18.958 19.000 -0.012 0.000 1.013 334 A HN 1.107 nan 8.150 nan 0.000 0.493 335 H N 0.445 119.555 119.070 0.068 0.000 2.681 335 H HA 0.202 4.705 4.556 -0.089 0.000 0.268 335 H C 0.189 175.692 175.328 0.291 0.000 0.967 335 H CA 1.548 57.709 56.048 0.189 0.000 1.233 335 H CB 0.748 30.492 29.762 -0.029 0.000 1.445 335 H HN 0.482 nan 8.280 nan 0.000 0.494 336 T N 0.935 115.555 114.554 0.110 0.000 3.630 336 T HA 0.278 4.630 4.350 0.002 0.000 0.238 336 T C 0.104 174.772 174.700 -0.053 0.000 1.195 336 T CA -0.416 61.685 62.100 0.002 0.000 1.433 336 T CB 0.120 69.028 68.868 0.067 0.000 0.940 336 T HN 0.193 nan 8.240 nan 0.000 0.641 337 K N 1.393 121.762 120.400 -0.051 0.000 2.564 337 K HA 0.482 4.804 4.320 0.002 0.000 0.205 337 K C 1.112 177.668 176.600 -0.074 0.000 1.053 337 K CA -0.441 55.807 56.287 -0.064 0.000 1.072 337 K CB 1.113 33.583 32.500 -0.051 0.000 0.822 337 K HN 0.563 nan 8.250 nan 0.000 0.497 338 G N 0.907 109.644 108.800 -0.106 0.000 2.642 338 G HA2 -0.263 3.698 3.960 0.002 0.000 0.231 338 G HA3 -0.263 3.698 3.960 0.002 0.000 0.231 338 G C -0.233 174.630 174.900 -0.063 0.000 1.338 338 G CA -0.643 44.397 45.100 -0.100 0.000 0.883 338 G HN 0.111 nan 8.290 nan 0.000 0.570 339 T N 2.441 116.960 114.554 -0.059 0.000 3.455 339 T HA 0.552 4.903 4.350 0.002 0.000 0.286 339 T C 0.588 175.264 174.700 -0.040 0.000 1.157 339 T CA 0.593 62.666 62.100 -0.044 0.000 1.090 339 T CB -0.392 68.439 68.868 -0.062 0.000 1.112 339 T HN 0.642 nan 8.240 nan 0.000 0.779 340 R N 0.838 121.319 120.500 -0.031 0.000 2.710 340 R HA 0.574 4.915 4.340 0.002 0.000 0.270 340 R C -1.619 174.658 176.300 -0.038 0.000 1.021 340 R CA -0.934 55.141 56.100 -0.042 0.000 0.889 340 R CB 2.075 32.346 30.300 -0.048 0.000 1.243 340 R HN 0.171 nan 8.270 nan 0.000 0.464 341 V N 2.427 122.301 119.914 -0.067 0.000 2.334 341 V HA 0.393 4.514 4.120 0.002 0.000 0.281 341 V C -0.583 175.453 176.094 -0.097 0.000 1.016 341 V CA -0.677 61.571 62.300 -0.086 0.000 0.832 341 V CB 1.582 33.325 31.823 -0.135 0.000 0.999 341 V HN 0.407 nan 8.190 nan 0.000 0.439 342 V N 4.231 124.098 119.914 -0.079 0.000 2.444 342 V HA 0.907 5.028 4.120 0.002 0.000 0.294 342 V C 0.171 176.204 176.094 -0.101 0.000 1.022 342 V CA -0.313 61.934 62.300 -0.088 0.000 0.850 342 V CB 1.657 33.430 31.823 -0.084 0.000 0.992 342 V HN 0.973 nan 8.190 nan 0.000 0.426 343 A N 3.900 126.660 122.820 -0.099 0.000 2.498 343 A HA 1.062 5.384 4.320 0.002 0.000 0.298 343 A C -0.572 176.977 177.584 -0.057 0.000 1.075 343 A CA -0.178 51.799 52.037 -0.101 0.000 0.714 343 A CB 2.133 21.073 19.000 -0.100 0.000 1.299 343 A HN 1.635 nan 8.150 nan 0.000 0.407 344 A N 0.689 123.479 122.820 -0.051 0.000 2.594 344 A HA 0.655 4.976 4.320 0.002 0.000 0.295 344 A C -1.455 176.195 177.584 0.110 0.000 1.071 344 A CA -0.331 51.733 52.037 0.046 0.000 0.685 344 A CB 0.876 19.881 19.000 0.008 0.000 1.285 344 A HN 1.384 nan 8.150 nan 0.000 0.405 345 W N 2.653 123.958 121.300 0.007 0.000 2.331 345 W HA 0.342 5.005 4.660 0.005 0.000 0.306 345 W C -1.072 175.490 176.519 0.072 0.000 1.162 345 W CA 0.068 57.429 57.345 0.026 0.000 1.232 345 W CB 1.195 30.698 29.460 0.071 0.000 1.235 345 W HN 0.783 nan 8.180 nan 0.000 0.479 346 D N 4.977 125.162 120.400 -0.358 0.000 2.435 346 D HA -0.077 4.564 4.640 0.002 0.000 0.230 346 D C 1.483 177.671 176.300 -0.186 0.000 1.215 346 D CA 0.260 54.189 54.000 -0.118 0.000 0.947 346 D CB 0.507 41.259 40.800 -0.080 0.000 1.048 346 D HN 0.617 nan 8.370 nan 0.000 0.512 347 E N 3.113 123.400 120.200 0.146 0.000 2.208 347 E HA -0.155 4.196 4.350 0.002 0.000 0.193 347 E C 1.149 177.832 176.600 0.138 0.000 0.988 347 E CA 0.504 57.044 56.400 0.233 0.000 0.828 347 E CB 0.108 30.030 29.700 0.370 0.000 0.763 347 E HN 0.345 nan 8.360 nan 0.000 0.478 348 R N 0.441 120.984 120.500 0.071 0.000 2.210 348 R HA 0.214 4.556 4.340 0.002 0.000 0.203 348 R C 0.424 176.837 176.300 0.188 0.000 1.010 348 R CA 0.586 56.686 56.100 0.001 0.000 1.008 348 R CB 0.145 30.188 30.300 -0.428 0.000 0.923 348 R HN 0.226 nan 8.270 nan 0.000 0.469 349 A N 0.945 123.913 122.820 0.247 0.000 2.381 349 A HA -0.209 4.113 4.320 0.002 0.000 0.283 349 A C -0.841 176.988 177.584 0.407 0.000 1.419 349 A CA 0.290 52.520 52.037 0.322 0.000 0.727 349 A CB -1.961 17.194 19.000 0.258 0.000 1.152 349 A HN 0.307 nan 8.150 nan 0.000 0.366 350 Y N 1.086 121.495 120.300 0.182 0.000 2.519 350 Y HA 0.643 5.193 4.550 -0.001 0.000 0.324 350 Y C -1.805 173.992 175.900 -0.171 0.000 1.214 350 Y CA -1.952 56.134 58.100 -0.023 0.000 1.260 350 Y CB 0.988 39.374 38.460 -0.124 0.000 1.311 350 Y HN 0.420 nan 8.280 nan 0.000 0.505 351 P HA 0.047 nan 4.420 nan 0.000 0.276 351 P C -1.380 175.576 177.300 -0.574 0.000 1.235 351 P CA -0.048 62.711 63.100 -0.568 0.000 0.772 351 P CB 0.480 32.000 31.700 -0.301 0.000 0.871 352 W N 2.426 123.323 121.300 -0.671 0.000 2.736 352 W HA 0.491 5.147 4.660 -0.007 0.000 0.335 352 W C 1.490 177.936 176.519 -0.121 0.000 1.059 352 W CA -0.531 56.665 57.345 -0.248 0.000 1.226 352 W CB 1.932 31.437 29.460 0.075 0.000 1.416 352 W HN 0.322 nan 8.180 nan 0.000 0.505 353 R N 0.559 121.073 120.500 0.023 0.000 2.312 353 R HA 0.125 4.466 4.340 0.002 0.000 0.205 353 R C -0.221 176.215 176.300 0.226 0.000 0.904 353 R CA 0.766 56.904 56.100 0.064 0.000 1.052 353 R CB 0.483 30.656 30.300 -0.211 0.000 1.014 353 R HN 0.426 nan 8.270 nan 0.000 0.503 354 E N 0.369 120.717 120.200 0.247 0.000 2.456 354 E HA 0.280 4.631 4.350 0.002 0.000 0.276 354 E C -0.781 175.738 176.600 -0.135 0.000 0.981 354 E CA -0.691 55.770 56.400 0.102 0.000 0.814 354 E CB 1.516 31.301 29.700 0.143 0.000 1.382 354 E HN 0.023 nan 8.360 nan 0.000 0.459 355 E N -0.633 119.166 120.200 -0.669 0.000 8.584 355 E HA -0.146 4.206 4.350 0.002 0.000 0.512 355 E C -1.000 174.787 176.600 -1.354 0.000 1.302 355 E CA 0.231 56.101 56.400 -0.882 0.000 2.409 355 E CB -1.034 28.292 29.700 -0.623 0.000 0.984 355 E HN 0.344 nan 8.360 nan 0.000 0.262 356 F N 1.089 120.612 119.950 -0.711 0.000 2.399 356 F HA 0.305 4.853 4.527 0.035 0.000 0.342 356 F C 1.274 176.586 175.800 -0.814 0.000 1.106 356 F CA 0.268 57.952 58.000 -0.526 0.000 1.196 356 F CB 0.631 39.481 39.000 -0.250 0.000 1.163 356 F HN 0.145 nan 8.300 nan 0.000 0.547 357 H N 4.085 123.044 119.070 -0.186 0.000 2.800 357 H HA 0.385 4.938 4.556 -0.006 0.000 0.322 357 H C -1.257 173.846 175.328 -0.375 0.000 0.979 357 H CA -0.730 55.118 56.048 -0.333 0.000 1.277 357 H CB 1.682 31.102 29.762 -0.569 0.000 1.484 357 H HN 0.333 nan 8.280 nan 0.000 0.512 358 L N 4.768 125.885 121.223 -0.177 0.000 2.287 358 L HA 0.231 4.573 4.340 0.002 0.000 0.287 358 L C -0.581 176.354 176.870 0.109 0.000 1.022 358 L CA -0.414 54.357 54.840 -0.115 0.000 0.814 358 L CB 1.203 42.993 42.059 -0.450 0.000 1.217 358 L HN 0.357 nan 8.230 nan 0.000 0.420 359 L N 5.483 126.834 121.223 0.214 0.000 2.305 359 L HA 0.551 4.892 4.340 0.002 0.000 0.284 359 L C -2.240 174.840 176.870 0.349 0.000 1.013 359 L CA -2.000 52.993 54.840 0.255 0.000 0.819 359 L CB 1.247 43.354 42.059 0.079 0.000 1.227 359 L HN 0.326 nan 8.230 nan 0.000 0.417 360 P HA 0.117 nan 4.420 nan 0.000 0.268 360 P C -0.301 176.920 177.300 -0.132 0.000 1.205 360 P CA -0.192 62.778 63.100 -0.216 0.000 0.771 360 P CB 1.012 32.611 31.700 -0.168 0.000 0.858 361 K N 1.382 121.580 120.400 -0.336 0.000 2.180 361 K HA 0.110 4.431 4.320 0.002 0.000 0.251 361 K C 0.501 177.009 176.600 -0.154 0.000 1.014 361 K CA -0.419 55.715 56.287 -0.254 0.000 0.913 361 K CB 0.249 32.531 32.500 -0.363 0.000 1.008 361 K HN 0.393 nan 8.250 nan 0.000 0.490 362 E N 0.251 120.449 120.200 -0.003 0.000 2.529 362 E HA -0.029 4.322 4.350 0.002 0.000 0.259 362 E C 0.738 177.335 176.600 -0.004 0.000 0.966 362 E CA 1.667 58.082 56.400 0.025 0.000 0.937 362 E CB -0.029 29.720 29.700 0.080 0.000 0.923 362 E HN 0.702 nan 8.360 nan 0.000 0.468 363 G N 2.649 111.443 108.800 -0.009 0.000 2.176 363 G HA2 -0.243 3.718 3.960 0.002 0.000 0.253 363 G HA3 -0.243 3.718 3.960 0.002 0.000 0.253 363 G C 0.021 174.871 174.900 -0.083 0.000 0.979 363 G CA 0.118 45.232 45.100 0.023 0.000 0.641 363 G HN 0.538 nan 8.290 nan 0.000 0.530 364 V N 1.115 120.868 119.914 -0.267 0.000 2.461 364 V HA 0.589 4.710 4.120 0.002 0.000 0.275 364 V C 0.802 176.825 176.094 -0.118 0.000 1.047 364 V CA -0.345 61.760 62.300 -0.325 0.000 0.955 364 V CB 1.265 32.758 31.823 -0.550 0.000 0.988 364 V HN 0.353 nan 8.190 nan 0.000 0.471 365 R N 4.612 125.105 120.500 -0.011 0.000 2.312 365 R HA 0.751 5.093 4.340 0.002 0.000 0.311 365 R C -0.999 175.322 176.300 0.035 0.000 1.004 365 R CA -0.386 55.733 56.100 0.031 0.000 0.902 365 R CB 1.168 31.509 30.300 0.068 0.000 1.073 365 R HN 0.626 nan 8.270 nan 0.000 0.457 366 L N -0.629 120.612 121.223 0.031 0.000 2.371 366 L HA 0.603 4.945 4.340 0.002 0.000 0.262 366 L C -0.573 176.312 176.870 0.027 0.000 1.006 366 L CA -0.845 54.033 54.840 0.063 0.000 0.818 366 L CB 1.656 43.786 42.059 0.118 0.000 1.354 366 L HN 0.367 nan 8.230 nan 0.000 0.415 367 D N 1.535 121.967 120.400 0.053 0.000 2.479 367 D HA 0.380 5.022 4.640 0.002 0.000 0.247 367 D C -1.987 174.304 176.300 -0.015 0.000 1.119 367 D CA -1.806 52.199 54.000 0.009 0.000 0.922 367 D CB 1.702 42.534 40.800 0.052 0.000 1.014 367 D HN 0.297 nan 8.370 nan 0.000 0.510 368 P HA -0.202 nan 4.420 nan 0.000 0.215 368 P C 1.600 178.820 177.300 -0.134 0.000 1.157 368 P CA 1.527 64.440 63.100 -0.312 0.000 0.874 368 P CB 0.154 31.226 31.700 -1.047 0.000 0.790 369 S N -1.426 114.198 115.700 -0.126 0.000 2.368 369 S HA -0.145 4.326 4.470 0.002 0.000 0.225 369 S C 2.092 176.723 174.600 0.052 0.000 1.030 369 S CA 1.848 60.034 58.200 -0.023 0.000 0.999 369 S CB -1.532 61.657 63.200 -0.019 0.000 0.844 369 S HN 0.042 nan 8.310 nan 0.000 0.459 370 S N 1.956 117.715 115.700 0.098 0.000 2.368 370 S HA 0.056 4.527 4.470 0.002 0.000 0.224 370 S C 1.756 176.456 174.600 0.167 0.000 1.029 370 S CA 1.136 59.469 58.200 0.221 0.000 0.988 370 S CB -0.648 62.761 63.200 0.348 0.000 0.838 370 S HN 0.471 nan 8.310 nan 0.000 0.462 371 L N 2.032 123.346 121.223 0.151 0.000 2.046 371 L HA -0.006 4.335 4.340 0.002 0.000 0.208 371 L C 2.148 179.022 176.870 0.007 0.000 1.077 371 L CA 1.553 56.429 54.840 0.060 0.000 0.747 371 L CB -0.757 41.419 42.059 0.195 0.000 0.896 371 L HN 0.117 nan 8.230 nan 0.000 0.432 372 V N -0.204 119.735 119.914 0.041 0.000 2.332 372 V HA -0.357 3.764 4.120 0.002 0.000 0.248 372 V C 2.620 178.712 176.094 -0.003 0.000 1.055 372 V CA 2.081 64.398 62.300 0.028 0.000 1.038 372 V CB -0.756 31.116 31.823 0.081 0.000 0.651 372 V HN 0.663 nan 8.190 nan 0.000 0.450 373 Q N -0.804 119.010 119.800 0.023 0.000 2.061 373 Q HA -0.278 4.063 4.340 0.002 0.000 0.204 373 Q C 2.231 178.233 176.000 0.004 0.000 0.984 373 Q CA 2.531 58.355 55.803 0.035 0.000 0.846 373 Q CB -0.306 28.485 28.738 0.090 0.000 0.902 373 Q HN 0.831 nan 8.270 nan 0.000 0.421 374 W N 0.806 121.917 121.300 -0.316 0.000 2.355 374 W HA -0.220 4.443 4.660 0.005 0.000 0.309 374 W C 1.451 177.825 176.519 -0.242 0.000 1.206 374 W CA 1.033 58.121 57.345 -0.429 0.000 1.284 374 W CB -0.229 28.557 29.460 -1.123 0.000 1.145 374 W HN 0.223 nan 8.180 nan 0.000 0.502 375 L N 1.227 122.192 121.223 -0.430 0.000 2.127 375 L HA -0.273 4.069 4.340 0.002 0.000 0.211 375 L C 1.892 178.549 176.870 -0.354 0.000 1.089 375 L CA 1.342 55.906 54.840 -0.460 0.000 0.757 375 L CB -1.003 40.915 42.059 -0.236 0.000 0.899 375 L HN 0.010 nan 8.230 nan 0.000 0.434 376 N N -0.256 118.309 118.700 -0.225 0.000 2.398 376 N HA -0.005 4.737 4.740 0.002 0.000 0.188 376 N C 0.696 176.119 175.510 -0.146 0.000 1.122 376 N CA 0.267 53.228 53.050 -0.148 0.000 0.866 376 N CB 0.126 38.573 38.487 -0.066 0.000 0.970 376 N HN 0.311 nan 8.380 nan 0.000 0.462 377 S N 0.148 115.716 115.700 -0.219 0.000 2.593 377 S HA 0.149 4.620 4.470 0.002 0.000 0.269 377 S C 1.191 175.703 174.600 -0.147 0.000 1.334 377 S CA -0.468 57.647 58.200 -0.142 0.000 1.015 377 S CB 1.495 64.631 63.200 -0.106 0.000 0.912 377 S HN 0.122 nan 8.310 nan 0.000 0.541 378 E N 1.516 121.680 120.200 -0.060 0.000 2.077 378 E HA -0.158 4.194 4.350 0.002 0.000 0.193 378 E C 2.374 178.943 176.600 -0.052 0.000 0.989 378 E CA 1.248 57.622 56.400 -0.043 0.000 0.800 378 E CB -0.537 29.161 29.700 -0.003 0.000 0.746 378 E HN 0.833 nan 8.360 nan 0.000 0.452 379 A N 1.327 124.126 122.820 -0.036 0.000 1.917 379 A HA -0.253 4.068 4.320 0.002 0.000 0.219 379 A C 2.161 179.676 177.584 -0.116 0.000 1.182 379 A CA 1.870 53.903 52.037 -0.007 0.000 0.633 379 A CB -0.458 18.627 19.000 0.141 0.000 0.819 379 A HN 0.202 nan 8.150 nan 0.000 0.448 380 M N -0.592 118.792 119.600 -0.360 0.000 2.175 380 M HA -0.131 4.350 4.480 0.002 0.000 0.264 380 M C 2.001 178.215 176.300 -0.144 0.000 1.063 380 M CA 1.674 56.735 55.300 -0.398 0.000 1.119 380 M CB -0.494 31.671 32.600 -0.725 0.000 1.377 380 M HN 0.409 nan 8.290 nan 0.000 0.415 381 Q N 0.205 119.927 119.800 -0.129 0.000 2.084 381 Q HA -0.199 4.142 4.340 0.002 0.000 0.202 381 Q C 2.165 178.142 176.000 -0.038 0.000 0.978 381 Q CA 1.681 57.440 55.803 -0.074 0.000 0.844 381 Q CB -0.885 27.811 28.738 -0.071 0.000 0.898 381 Q HN 0.631 nan 8.270 nan 0.000 0.426 382 K N 0.015 120.403 120.400 -0.021 0.000 2.097 382 K HA -0.215 4.106 4.320 0.002 0.000 0.206 382 K C 2.037 178.648 176.600 0.018 0.000 1.049 382 K CA 1.339 57.624 56.287 -0.004 0.000 0.933 382 K CB -0.128 32.382 32.500 0.016 0.000 0.717 382 K HN 0.198 nan 8.250 nan 0.000 0.442 383 H N 0.761 119.802 119.070 -0.048 0.000 2.290 383 H HA -0.137 4.420 4.556 0.002 0.000 0.298 383 H C 1.905 177.204 175.328 -0.048 0.000 1.087 383 H CA 2.779 58.807 56.048 -0.032 0.000 1.291 383 H CB -0.288 29.465 29.762 -0.015 0.000 1.369 383 H HN 0.107 nan 8.280 nan 0.000 0.492 384 V N -1.113 118.787 119.914 -0.024 0.000 2.427 384 V HA -0.092 4.029 4.120 0.002 0.000 0.248 384 V C 2.470 178.525 176.094 -0.065 0.000 1.051 384 V CA 1.995 64.299 62.300 0.007 0.000 1.048 384 V CB -0.645 31.251 31.823 0.121 0.000 0.666 384 V HN 0.189 nan 8.190 nan 0.000 0.456 385 R N 1.315 121.756 120.500 -0.098 0.000 2.092 385 R HA -0.052 4.289 4.340 0.002 0.000 0.231 385 R C 2.266 178.419 176.300 -0.245 0.000 1.119 385 R CA 2.307 58.316 56.100 -0.153 0.000 0.970 385 R CB -1.590 28.639 30.300 -0.118 0.000 0.864 385 R HN 0.641 nan 8.270 nan 0.000 0.440 386 T N 1.042 115.465 114.554 -0.218 0.000 2.674 386 T HA -0.101 4.250 4.350 0.002 0.000 0.265 386 T C 1.800 176.297 174.700 -0.339 0.000 1.039 386 T CA 1.620 63.583 62.100 -0.228 0.000 1.150 386 T CB -0.250 68.552 68.868 -0.109 0.000 0.864 386 T HN 0.139 nan 8.240 nan 0.000 0.427 387 L N -0.852 120.077 121.223 -0.490 0.000 2.046 387 L HA -0.079 4.262 4.340 0.002 0.000 0.208 387 L C 1.863 178.228 176.870 -0.842 0.000 1.077 387 L CA 1.495 55.873 54.840 -0.770 0.000 0.747 387 L CB -0.289 40.961 42.059 -1.349 0.000 0.896 387 L HN 0.348 nan 8.230 nan 0.000 0.432 388 Y N -2.169 117.880 120.300 -0.418 0.000 2.500 388 Y HA 0.245 4.802 4.550 0.013 0.000 0.246 388 Y C 1.323 176.502 175.900 -1.201 0.000 1.146 388 Y CA -0.981 56.682 58.100 -0.727 0.000 1.230 388 Y CB 0.085 38.329 38.460 -0.361 0.000 1.214 388 Y HN -0.024 nan 8.280 nan 0.000 0.526 389 R N 0.868 120.932 120.500 -0.728 0.000 3.707 389 R HA -0.282 4.060 4.340 0.002 0.000 0.504 389 R C -0.086 175.981 176.300 -0.388 0.000 0.241 389 R CA 2.049 57.776 56.100 -0.622 0.000 1.576 389 R CB -1.403 28.386 30.300 -0.850 0.000 0.924 389 R HN 0.430 nan 8.270 nan 0.000 0.597 390 D N -0.031 120.228 120.400 -0.236 0.000 2.696 390 D HA 0.142 4.783 4.640 0.002 0.000 0.269 390 D C 0.851 177.249 176.300 0.162 0.000 1.319 390 D CA -0.210 53.778 54.000 -0.020 0.000 0.826 390 D CB -0.108 40.719 40.800 0.046 0.000 1.086 390 D HN 0.185 nan 8.370 nan 0.000 0.481 391 F N 1.435 121.435 119.950 0.082 0.000 2.126 391 F HA -0.033 4.491 4.527 -0.004 0.000 0.299 391 F C 1.480 177.304 175.800 0.040 0.000 1.096 391 F CA 0.354 58.396 58.000 0.070 0.000 1.255 391 F CB -0.697 38.335 39.000 0.053 0.000 0.997 391 F HN 0.046 nan 8.300 nan 0.000 0.479 392 V N -3.556 116.494 119.914 0.226 0.000 3.007 392 V HA 0.481 4.603 4.120 0.002 0.000 0.311 392 V C -2.404 173.695 176.094 0.009 0.000 1.120 392 V CA -1.788 60.595 62.300 0.139 0.000 0.980 392 V CB 2.031 33.980 31.823 0.210 0.000 1.033 392 V HN -0.152 nan 8.190 nan 0.000 0.429 393 P HA 0.290 nan 4.420 nan 0.000 0.249 393 P C -0.439 176.522 177.300 -0.564 0.000 1.593 393 P CA 0.488 63.394 63.100 -0.323 0.000 0.896 393 P CB -0.582 30.896 31.700 -0.371 0.000 1.581 394 H N -1.312 117.702 119.070 -0.094 0.000 2.980 394 H HA 0.456 5.044 4.556 0.054 0.000 0.367 394 H C -0.875 174.420 175.328 -0.055 0.000 1.206 394 H CA -1.007 54.941 56.048 -0.167 0.000 1.126 394 H CB 1.432 30.999 29.762 -0.325 0.000 1.838 394 H HN -0.123 nan 8.280 nan 0.000 0.552 395 L N 2.456 123.784 121.223 0.175 0.000 2.260 395 L HA 0.335 4.676 4.340 0.002 0.000 0.289 395 L C 0.194 177.293 176.870 0.381 0.000 1.057 395 L CA -0.040 54.898 54.840 0.164 0.000 0.811 395 L CB 0.364 42.508 42.059 0.142 0.000 1.184 395 L HN 0.852 nan 8.230 nan 0.000 0.429 396 T N 1.433 116.095 114.554 0.181 0.000 2.881 396 T HA 0.239 4.590 4.350 0.002 0.000 0.278 396 T C 1.055 175.759 174.700 0.006 0.000 0.982 396 T CA -0.629 61.631 62.100 0.268 0.000 0.989 396 T CB 0.940 69.885 68.868 0.129 0.000 1.058 396 T HN 0.555 nan 8.240 nan 0.000 0.529 397 L N 0.623 121.854 121.223 0.012 0.000 2.042 397 L HA -0.009 4.332 4.340 0.002 0.000 0.210 397 L C 2.621 179.400 176.870 -0.152 0.000 1.076 397 L CA 1.678 56.391 54.840 -0.213 0.000 0.749 397 L CB -0.841 41.209 42.059 -0.016 0.000 0.893 397 L HN 0.569 nan 8.230 nan 0.000 0.432 398 R N -0.813 119.646 120.500 -0.068 0.000 2.152 398 R HA -0.076 4.265 4.340 0.002 0.000 0.232 398 R C 2.079 178.332 176.300 -0.078 0.000 1.117 398 R CA 1.682 57.756 56.100 -0.044 0.000 0.981 398 R CB -0.736 29.565 30.300 0.002 0.000 0.870 398 R HN 0.491 nan 8.270 nan 0.000 0.451 399 M N -0.221 119.263 119.600 -0.194 0.000 2.098 399 M HA -0.103 4.378 4.480 0.002 0.000 0.262 399 M C 2.146 178.381 176.300 -0.109 0.000 1.072 399 M CA 1.124 56.268 55.300 -0.261 0.000 1.133 399 M CB -0.441 31.823 32.600 -0.560 0.000 1.344 399 M HN 0.006 nan 8.290 nan 0.000 0.414 400 L N 1.575 122.681 121.223 -0.195 0.000 2.042 400 L HA -0.208 4.134 4.340 0.002 0.000 0.210 400 L C 2.406 179.199 176.870 -0.128 0.000 1.076 400 L CA 2.081 56.789 54.840 -0.220 0.000 0.749 400 L CB -0.756 41.007 42.059 -0.493 0.000 0.893 400 L HN 0.454 nan 8.230 nan 0.000 0.432 401 E N -1.018 119.116 120.200 -0.110 0.000 2.268 401 E HA -0.220 4.132 4.350 0.002 0.000 0.195 401 E C 1.822 178.441 176.600 0.033 0.000 0.995 401 E CA 0.877 57.256 56.400 -0.035 0.000 0.836 401 E CB -0.357 29.328 29.700 -0.026 0.000 0.763 401 E HN 0.533 nan 8.360 nan 0.000 0.491 402 R N 0.670 121.204 120.500 0.056 0.000 2.317 402 R HA 0.242 4.583 4.340 0.002 0.000 0.208 402 R C 0.336 176.729 176.300 0.156 0.000 0.914 402 R CA -0.170 55.999 56.100 0.115 0.000 1.060 402 R CB 0.066 30.457 30.300 0.151 0.000 1.015 402 R HN 0.192 nan 8.270 nan 0.000 0.498 403 L N 3.999 125.300 121.223 0.130 0.000 2.499 403 L HA 0.104 4.446 4.340 0.002 0.000 0.273 403 L C -1.973 175.006 176.870 0.181 0.000 1.195 403 L CA -1.542 53.390 54.840 0.154 0.000 0.882 403 L CB 0.118 42.225 42.059 0.080 0.000 1.133 403 L HN -0.205 nan 8.230 nan 0.000 0.483 404 P HA 0.209 nan 4.420 nan 0.000 0.285 404 P C -0.963 176.548 177.300 0.352 0.000 1.259 404 P CA -0.291 62.939 63.100 0.215 0.000 0.794 404 P CB 1.760 33.544 31.700 0.141 0.000 0.940 405 V N 4.588 124.641 119.914 0.232 0.000 2.447 405 V HA 0.334 4.456 4.120 0.002 0.000 0.292 405 V C 0.853 177.004 176.094 0.095 0.000 1.021 405 V CA -0.727 61.708 62.300 0.226 0.000 0.850 405 V CB 1.338 33.336 31.823 0.291 0.000 1.005 405 V HN 0.611 nan 8.190 nan 0.000 0.426 406 R N 3.990 124.487 120.500 -0.006 0.000 2.531 406 R HA 0.541 4.883 4.340 0.002 0.000 0.260 406 R C 0.735 176.976 176.300 -0.098 0.000 1.144 406 R CA -0.652 55.392 56.100 -0.094 0.000 1.171 406 R CB 1.079 31.248 30.300 -0.218 0.000 1.199 406 R HN 0.450 nan 8.270 nan 0.000 0.594 407 R N -0.046 120.399 120.500 -0.093 0.000 2.237 407 R HA -0.127 4.215 4.340 0.002 0.000 0.219 407 R C 1.773 178.007 176.300 -0.110 0.000 1.080 407 R CA 1.395 57.505 56.100 0.016 0.000 0.995 407 R CB -0.234 30.144 30.300 0.129 0.000 0.875 407 R HN 0.720 nan 8.270 nan 0.000 0.462 408 E N 0.215 120.189 120.200 -0.377 0.000 2.160 408 E HA -0.203 4.148 4.350 0.002 0.000 0.195 408 E C 0.724 177.071 176.600 -0.422 0.000 0.991 408 E CA 1.572 57.645 56.400 -0.546 0.000 0.810 408 E CB 0.043 29.145 29.700 -0.997 0.000 0.742 408 E HN 0.402 nan 8.360 nan 0.000 0.466 409 Y N -1.718 118.573 120.300 -0.014 0.000 2.559 409 Y HA 0.479 5.032 4.550 0.004 0.000 0.279 409 Y C 1.098 177.044 175.900 0.078 0.000 1.117 409 Y CA 0.344 58.464 58.100 0.034 0.000 1.263 409 Y CB 0.633 39.119 38.460 0.044 0.000 1.230 409 Y HN 0.046 nan 8.280 nan 0.000 0.528 410 G N -0.792 108.136 108.800 0.214 0.000 2.720 410 G HA2 0.490 4.452 3.960 0.002 0.000 0.295 410 G HA3 0.490 4.452 3.960 0.002 0.000 0.295 410 G C -2.239 172.770 174.900 0.182 0.000 1.437 410 G CA -0.575 44.630 45.100 0.174 0.000 0.886 410 G HN -0.083 nan 8.290 nan 0.000 0.509 411 F N 1.572 121.509 119.950 -0.021 0.000 2.630 411 F HA 0.435 4.964 4.527 0.003 0.000 0.325 411 F C -1.038 174.757 175.800 -0.007 0.000 1.184 411 F CA -0.857 57.138 58.000 -0.008 0.000 1.011 411 F CB 1.932 40.922 39.000 -0.017 0.000 1.268 411 F HN 0.556 nan 8.300 nan 0.000 0.480 412 H N 4.761 123.566 119.070 -0.441 0.000 2.705 412 H HA 0.309 4.866 4.556 0.002 0.000 0.291 412 H C 0.100 175.285 175.328 -0.239 0.000 1.085 412 H CA 0.386 56.276 56.048 -0.264 0.000 1.357 412 H CB 1.037 30.644 29.762 -0.259 0.000 1.419 412 H HN 0.792 nan 8.280 nan 0.000 0.462 413 T N 0.000 114.755 114.554 0.334 0.000 3.816 413 T HA 0.000 4.351 4.350 0.002 0.000 0.228 413 T CA 0.000 62.294 62.100 0.324 0.000 1.349 413 T CB 0.000 69.043 68.868 0.291 0.000 0.612 413 T HN 0.000 nan 8.240 nan 0.000 0.658