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 1aqj_1_B DATA FIRST_RESID 21 DATA SEQUENCE VETPPEVVDF MVSLAEAPRG GRVLEPACAH GPFLRAFREA HGTGYRFVGV DATA SEQUENCE EIDPKALDLP PWAEGILADF LLWEPGEAFD LILGNPPYGI VXXXXXXXXX DATA SEQUENCE XFKAVKDLYK 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 0.000 176.124 176.094 0.050 0.000 1.182 21 V CA 0.000 62.212 62.300 -0.147 0.000 1.235 21 V CB 0.000 31.548 31.823 -0.458 0.000 1.184 22 E N 0.087 120.249 120.200 -0.062 0.000 3.642 22 E HA -0.276 4.073 4.350 -0.001 0.000 0.245 22 E C -0.751 175.932 176.600 0.138 0.000 1.486 22 E CA 1.341 57.749 56.400 0.014 0.000 2.265 22 E CB -0.936 28.793 29.700 0.047 0.000 2.084 22 E HN 0.729 nan 8.360 nan 0.000 0.472 23 T N 2.344 116.981 114.554 0.138 0.000 3.187 23 T HA 0.419 4.769 4.350 -0.001 0.000 0.328 23 T C -2.671 172.080 174.700 0.086 0.000 0.951 23 T CA -0.779 61.432 62.100 0.185 0.000 1.049 23 T CB 1.590 70.537 68.868 0.131 0.000 1.015 23 T HN 0.187 nan 8.240 nan 0.000 0.461 24 P HA 0.114 nan 4.420 nan 0.000 0.266 24 P C -1.841 175.481 177.300 0.037 0.000 1.193 24 P CA -0.987 62.144 63.100 0.052 0.000 0.770 24 P CB 0.344 32.071 31.700 0.046 0.000 0.836 25 P HA -0.244 nan 4.420 nan 0.000 0.214 25 P C 1.431 178.758 177.300 0.046 0.000 1.163 25 P CA 1.629 64.733 63.100 0.007 0.000 0.889 25 P CB -0.203 31.496 31.700 -0.002 0.000 0.790 26 E N -0.350 119.891 120.200 0.068 0.000 2.118 26 E HA -0.125 4.224 4.350 -0.001 0.000 0.195 26 E C 2.027 178.793 176.600 0.278 0.000 0.992 26 E CA 1.287 57.762 56.400 0.124 0.000 0.804 26 E CB -1.594 28.120 29.700 0.023 0.000 0.741 26 E HN 0.126 nan 8.360 nan 0.000 0.458 27 V N 1.865 121.934 119.914 0.258 0.000 2.307 27 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 27 V C 2.750 178.996 176.094 0.253 0.000 1.045 27 V CA 1.554 63.990 62.300 0.226 0.000 1.024 27 V CB -0.498 31.371 31.823 0.076 0.000 0.651 27 V HN 0.087 nan 8.190 nan 0.000 0.449 28 V N 0.390 120.394 119.914 0.151 0.000 2.332 28 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 28 V C 2.284 178.470 176.094 0.153 0.000 1.055 28 V CA 2.246 64.599 62.300 0.089 0.000 1.038 28 V CB -0.796 30.912 31.823 -0.192 0.000 0.651 28 V HN 0.556 nan 8.190 nan 0.000 0.450 29 D N -0.563 119.920 120.400 0.139 0.000 2.144 29 D HA -0.169 4.470 4.640 -0.001 0.000 0.199 29 D C 1.864 178.280 176.300 0.193 0.000 0.984 29 D CA 1.210 55.292 54.000 0.138 0.000 0.834 29 D CB -0.301 40.566 40.800 0.112 0.000 0.955 29 D HN 0.470 nan 8.370 nan 0.000 0.465 30 F N 1.074 121.077 119.950 0.088 0.000 2.113 30 F HA -0.087 4.440 4.527 -0.001 0.000 0.297 30 F C 2.323 178.118 175.800 -0.008 0.000 1.103 30 F CA 1.189 59.214 58.000 0.041 0.000 1.248 30 F CB -0.355 38.671 39.000 0.043 0.000 0.999 30 F HN -0.171 nan 8.300 nan 0.000 0.475 31 M N -0.608 118.972 119.600 -0.034 0.000 2.117 31 M HA -0.187 4.293 4.480 -0.001 0.000 0.262 31 M C 1.992 178.275 176.300 -0.028 0.000 1.065 31 M CA 1.435 56.664 55.300 -0.118 0.000 1.114 31 M CB -0.567 32.117 32.600 0.141 0.000 1.361 31 M HN 0.001 nan 8.290 nan 0.000 0.408 32 V N 0.194 120.190 119.914 0.136 0.000 2.626 32 V HA -0.195 3.924 4.120 -0.001 0.000 0.252 32 V C 2.345 178.568 176.094 0.216 0.000 1.067 32 V CA 1.970 64.415 62.300 0.242 0.000 1.081 32 V CB -0.892 31.102 31.823 0.285 0.000 0.686 32 V HN 0.596 nan 8.190 nan 0.000 0.468 33 S N -0.542 115.180 115.700 0.036 0.000 2.489 33 S HA 0.081 4.550 4.470 -0.001 0.000 0.228 33 S C 1.648 176.197 174.600 -0.085 0.000 0.995 33 S CA 0.731 58.928 58.200 -0.005 0.000 0.934 33 S CB -0.244 62.931 63.200 -0.043 0.000 0.771 33 S HN 0.549 nan 8.310 nan 0.000 0.522 34 L N 0.808 121.904 121.223 -0.212 0.000 2.513 34 L HA 0.414 4.754 4.340 -0.001 0.000 0.222 34 L C 1.307 178.115 176.870 -0.104 0.000 1.096 34 L CA 0.010 54.698 54.840 -0.254 0.000 0.857 34 L CB -0.345 41.414 42.059 -0.501 0.000 1.026 34 L HN 0.307 nan 8.230 nan 0.000 0.469 35 A N 1.056 123.859 122.820 -0.028 0.000 2.388 35 A HA 0.376 4.696 4.320 -0.001 0.000 0.257 35 A C -0.066 177.503 177.584 -0.025 0.000 1.095 35 A CA 0.155 52.186 52.037 -0.010 0.000 0.791 35 A CB 0.443 19.485 19.000 0.070 0.000 1.029 35 A HN 0.274 nan 8.150 nan 0.000 0.489 36 E N 0.397 120.577 120.200 -0.033 0.000 2.335 36 E HA 0.606 4.956 4.350 -0.001 0.000 0.280 36 E C -1.389 175.212 176.600 0.001 0.000 0.918 36 E CA -0.564 55.834 56.400 -0.003 0.000 0.765 36 E CB 1.948 31.666 29.700 0.031 0.000 1.218 36 E HN 1.151 nan 8.360 nan 0.000 0.425 37 A N 4.069 126.932 122.820 0.072 0.000 2.566 37 A HA 0.615 4.935 4.320 -0.001 0.000 0.297 37 A C -2.792 174.944 177.584 0.253 0.000 1.059 37 A CA -1.184 50.908 52.037 0.092 0.000 0.691 37 A CB 1.514 20.480 19.000 -0.056 0.000 1.282 37 A HN 0.465 nan 8.150 nan 0.000 0.401 38 P HA 0.227 nan 4.420 nan 0.000 0.271 38 P C -0.314 177.118 177.300 0.219 0.000 1.218 38 P CA -0.309 62.894 63.100 0.171 0.000 0.780 38 P CB 0.619 32.374 31.700 0.092 0.000 0.901 39 R N 1.258 121.815 120.500 0.094 0.000 2.502 39 R HA 0.258 4.598 4.340 -0.001 0.000 0.292 39 R C 1.348 177.604 176.300 -0.074 0.000 0.998 39 R CA 1.626 57.656 56.100 -0.117 0.000 1.056 39 R CB -0.794 29.417 30.300 -0.149 0.000 0.939 39 R HN 0.864 nan 8.270 nan 0.000 0.411 40 G N 2.238 110.969 108.800 -0.115 0.000 2.213 40 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.226 40 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.226 40 G C 0.419 175.341 174.900 0.036 0.000 0.992 40 G CA -0.286 44.791 45.100 -0.038 0.000 0.632 40 G HN 0.972 nan 8.290 nan 0.000 0.511 41 G N -0.017 108.856 108.800 0.121 0.000 2.664 41 G HA2 0.473 4.432 3.960 -0.001 0.000 0.242 41 G HA3 0.473 4.432 3.960 -0.001 0.000 0.242 41 G C 0.167 175.107 174.900 0.066 0.000 1.225 41 G CA -0.289 44.871 45.100 0.100 0.000 0.849 41 G HN 0.560 nan 8.290 nan 0.000 0.581 42 R N -0.343 120.176 120.500 0.033 0.000 2.254 42 R HA 0.404 4.743 4.340 -0.001 0.000 0.318 42 R C -0.803 175.574 176.300 0.129 0.000 1.031 42 R CA -0.534 55.613 56.100 0.078 0.000 0.905 42 R CB 1.700 32.014 30.300 0.023 0.000 1.050 42 R HN 0.227 nan 8.270 nan 0.000 0.456 43 V N 5.033 124.954 119.914 0.012 0.000 2.459 43 V HA 0.389 4.508 4.120 -0.001 0.000 0.295 43 V C -0.634 175.489 176.094 0.047 0.000 1.029 43 V CA -0.868 61.361 62.300 -0.118 0.000 0.874 43 V CB 1.566 33.123 31.823 -0.443 0.000 0.985 43 V HN 0.503 nan 8.190 nan 0.000 0.438 44 L N 3.813 124.998 121.223 -0.064 0.000 2.381 44 L HA 0.691 5.031 4.340 -0.001 0.000 0.268 44 L C -0.520 176.257 176.870 -0.155 0.000 0.997 44 L CA -0.081 54.658 54.840 -0.168 0.000 0.818 44 L CB 2.035 43.729 42.059 -0.607 0.000 1.310 44 L HN 0.797 nan 8.230 nan 0.000 0.416 45 E N 5.535 125.653 120.200 -0.136 0.000 2.267 45 E HA 0.483 4.833 4.350 -0.001 0.000 0.248 45 E C -2.635 173.822 176.600 -0.238 0.000 0.899 45 E CA -2.118 54.198 56.400 -0.139 0.000 0.764 45 E CB 1.591 31.277 29.700 -0.024 0.000 1.227 45 E HN 0.420 nan 8.360 nan 0.000 0.421 46 P HA 0.134 nan 4.420 nan 0.000 0.275 46 P C -0.669 176.465 177.300 -0.277 0.000 1.227 46 P CA 0.257 63.046 63.100 -0.518 0.000 0.781 46 P CB 1.282 32.398 31.700 -0.974 0.000 0.906 47 A N 2.051 124.775 122.820 -0.159 0.000 2.791 47 A HA -0.267 4.052 4.320 -0.001 0.000 0.292 47 A C 1.586 179.077 177.584 -0.154 0.000 1.487 47 A CA 1.060 53.026 52.037 -0.120 0.000 0.760 47 A CB -2.463 16.427 19.000 -0.183 0.000 1.031 47 A HN 0.799 nan 8.150 nan 0.000 0.503 48 C N -3.260 115.954 119.300 -0.144 0.000 2.435 48 C HA 0.348 4.808 4.460 -0.001 0.000 0.279 48 C C 2.509 177.413 174.990 -0.142 0.000 1.321 48 C CA 1.050 59.989 59.018 -0.130 0.000 1.752 48 C CB -1.317 26.352 27.740 -0.119 0.000 1.959 48 C HN 2.670 nan 8.230 nan 0.000 0.500 49 A N 2.069 124.829 122.820 -0.100 0.000 4.919 49 A HA -0.383 3.937 4.320 -0.001 0.000 0.331 49 A C 1.559 179.130 177.584 -0.023 0.000 1.849 49 A CA 2.259 54.268 52.037 -0.047 0.000 0.713 49 A CB -2.502 16.495 19.000 -0.005 0.000 1.393 49 A HN 1.325 nan 8.150 nan 0.000 0.393 50 H N 1.277 120.306 119.070 -0.069 0.000 2.549 50 H HA 0.430 4.986 4.556 -0.000 0.000 0.279 50 H C 1.167 176.450 175.328 -0.074 0.000 1.018 50 H CA 0.987 56.989 56.048 -0.077 0.000 1.175 50 H CB -0.579 29.142 29.762 -0.069 0.000 1.485 50 H HN 2.456 nan 8.280 nan 0.000 0.543 51 G N 3.114 111.712 108.800 -0.337 0.000 2.289 51 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.280 51 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.280 51 G C -1.353 173.406 174.900 -0.235 0.000 1.089 51 G CA 0.079 45.047 45.100 -0.220 0.000 0.939 51 G HN 0.420 nan 8.290 nan 0.000 0.499 52 P HA -0.131 nan 4.420 nan 0.000 0.215 52 P C 1.555 178.700 177.300 -0.258 0.000 1.153 52 P CA 1.061 63.946 63.100 -0.358 0.000 0.853 52 P CB -0.052 31.359 31.700 -0.482 0.000 0.788 53 F N -0.879 119.046 119.950 -0.042 0.000 2.206 53 F HA -0.060 4.467 4.527 -0.001 0.000 0.298 53 F C 2.431 178.304 175.800 0.121 0.000 1.090 53 F CA 0.676 58.699 58.000 0.039 0.000 1.323 53 F CB -1.325 37.678 39.000 0.005 0.000 1.028 53 F HN -0.229 nan 8.300 nan 0.000 0.492 54 L N 0.312 121.698 121.223 0.272 0.000 2.017 54 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 54 L C 2.374 179.431 176.870 0.311 0.000 1.073 54 L CA 1.719 56.754 54.840 0.326 0.000 0.745 54 L CB -0.918 41.313 42.059 0.287 0.000 0.894 54 L HN 0.025 nan 8.230 nan 0.000 0.432 55 R N -1.094 119.575 120.500 0.281 0.000 2.073 55 R HA -0.097 4.243 4.340 -0.001 0.000 0.234 55 R C 2.255 178.619 176.300 0.107 0.000 1.134 55 R CA 1.310 57.553 56.100 0.239 0.000 0.952 55 R CB -0.725 29.696 30.300 0.202 0.000 0.850 55 R HN 0.370 nan 8.270 nan 0.000 0.433 56 A N 0.916 123.800 122.820 0.107 0.000 1.908 56 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 56 A C 2.013 179.696 177.584 0.165 0.000 1.181 56 A CA 1.238 53.328 52.037 0.089 0.000 0.627 56 A CB -0.644 18.382 19.000 0.044 0.000 0.818 56 A HN 0.377 nan 8.150 nan 0.000 0.445 57 F N 0.221 120.248 119.950 0.129 0.000 2.113 57 F HA -0.118 4.409 4.527 -0.001 0.000 0.297 57 F C 2.388 178.301 175.800 0.188 0.000 1.103 57 F CA 1.980 60.106 58.000 0.211 0.000 1.248 57 F CB -0.231 38.883 39.000 0.190 0.000 0.999 57 F HN 0.164 nan 8.300 nan 0.000 0.475 58 R N 0.558 121.164 120.500 0.178 0.000 2.083 58 R HA -0.182 4.158 4.340 -0.001 0.000 0.237 58 R C 1.992 178.224 176.300 -0.114 0.000 1.137 58 R CA 2.059 58.127 56.100 -0.053 0.000 0.951 58 R CB -0.426 29.496 30.300 -0.629 0.000 0.851 58 R HN 0.388 nan 8.270 nan 0.000 0.434 59 E N -1.109 119.028 120.200 -0.105 0.000 2.515 59 E HA -0.115 4.235 4.350 -0.001 0.000 0.201 59 E C 1.062 177.597 176.600 -0.108 0.000 1.071 59 E CA 0.663 57.008 56.400 -0.093 0.000 0.880 59 E CB 0.317 29.984 29.700 -0.054 0.000 0.828 59 E HN 0.435 nan 8.360 nan 0.000 0.540 60 A N -0.397 122.332 122.820 -0.152 0.000 2.009 60 A HA 0.088 4.407 4.320 -0.001 0.000 0.197 60 A C 1.466 178.765 177.584 -0.475 0.000 1.471 60 A CA -0.070 51.796 52.037 -0.285 0.000 0.973 60 A CB 0.165 18.996 19.000 -0.280 0.000 1.020 60 A HN 0.183 nan 8.150 nan 0.000 0.476 61 H N -0.306 118.526 119.070 -0.396 0.000 2.705 61 H HA 0.376 4.932 4.556 -0.001 0.000 0.269 61 H C 1.116 176.435 175.328 -0.014 0.000 0.998 61 H CA 0.756 56.597 56.048 -0.345 0.000 1.193 61 H CB 0.824 30.043 29.762 -0.905 0.000 1.485 61 H HN 0.673 nan 8.280 nan 0.000 0.521 62 G N 0.680 109.532 108.800 0.088 0.000 2.422 62 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.607 62 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.607 62 G C 0.718 175.774 174.900 0.260 0.000 1.270 62 G CA -0.008 45.169 45.100 0.129 0.000 0.992 62 G HN 0.215 nan 8.290 nan 0.000 0.499 63 T N -2.622 112.014 114.554 0.137 0.000 3.023 63 T HA 0.430 4.780 4.350 -0.001 0.000 0.253 63 T C 1.787 176.581 174.700 0.156 0.000 1.038 63 T CA 1.408 63.624 62.100 0.193 0.000 0.962 63 T CB 0.704 69.582 68.868 0.017 0.000 1.018 63 T HN 1.930 nan 8.240 nan 0.000 0.521 64 G N 1.112 109.825 108.800 -0.146 0.000 3.263 64 G HA2 0.420 4.379 3.960 -0.001 0.000 0.246 64 G HA3 0.420 4.379 3.960 -0.001 0.000 0.246 64 G C -0.900 173.647 174.900 -0.589 0.000 0.982 64 G CA -0.205 44.698 45.100 -0.327 0.000 1.897 64 G HN 0.525 nan 8.290 nan 0.000 0.624 65 Y N -1.500 118.791 120.300 -0.014 0.000 2.615 65 Y HA 0.539 5.089 4.550 -0.001 0.000 0.341 65 Y C 0.094 175.770 175.900 -0.374 0.000 1.089 65 Y CA -1.567 56.370 58.100 -0.273 0.000 1.049 65 Y CB 1.520 39.648 38.460 -0.553 0.000 1.296 65 Y HN -0.029 nan 8.280 nan 0.000 0.470 66 R N 2.327 122.739 120.500 -0.147 0.000 2.204 66 R HA 0.363 4.703 4.340 -0.001 0.000 0.341 66 R C -1.990 174.255 176.300 -0.091 0.000 1.035 66 R CA -0.311 55.773 56.100 -0.026 0.000 0.887 66 R CB -0.414 29.910 30.300 0.040 0.000 1.114 66 R HN 0.600 nan 8.270 nan 0.000 0.473 67 F N 3.635 123.772 119.950 0.311 0.000 2.404 67 F HA 0.377 4.904 4.527 -0.000 0.000 0.345 67 F C 0.284 176.228 175.800 0.240 0.000 1.110 67 F CA -0.525 57.661 58.000 0.309 0.000 1.130 67 F CB 1.642 40.939 39.000 0.495 0.000 1.129 67 F HN 0.053 nan 8.300 nan 0.000 0.500 68 V N 1.412 121.537 119.914 0.352 0.000 2.925 68 V HA 0.901 5.020 4.120 -0.001 0.000 0.311 68 V C -0.163 175.984 176.094 0.087 0.000 1.104 68 V CA -0.984 61.454 62.300 0.230 0.000 0.954 68 V CB 1.933 33.957 31.823 0.335 0.000 1.022 68 V HN 0.917 nan 8.190 nan 0.000 0.427 69 G N 1.459 110.251 108.800 -0.013 0.000 2.707 69 G HA2 0.624 4.584 3.960 -0.001 0.000 0.299 69 G HA3 0.624 4.584 3.960 -0.001 0.000 0.299 69 G C -1.555 173.225 174.900 -0.199 0.000 1.442 69 G CA -0.510 44.528 45.100 -0.103 0.000 1.009 69 G HN 0.576 nan 8.290 nan 0.000 0.515 70 V N 1.823 121.568 119.914 -0.281 0.000 2.357 70 V HA 0.610 4.730 4.120 -0.001 0.000 0.284 70 V C -0.301 175.674 176.094 -0.197 0.000 1.018 70 V CA -0.616 61.477 62.300 -0.345 0.000 0.841 70 V CB 1.158 32.665 31.823 -0.527 0.000 0.991 70 V HN 0.870 nan 8.190 nan 0.000 0.437 71 E N 3.570 123.683 120.200 -0.145 0.000 2.293 71 E HA 0.479 4.828 4.350 -0.001 0.000 0.270 71 E C -0.086 176.487 176.600 -0.044 0.000 0.879 71 E CA -0.583 55.771 56.400 -0.077 0.000 0.756 71 E CB 2.111 31.765 29.700 -0.077 0.000 1.208 71 E HN 0.472 nan 8.360 nan 0.000 0.428 72 I N 1.455 122.024 120.570 -0.001 0.000 3.228 72 I HA 0.172 4.341 4.170 -0.001 0.000 0.279 72 I C -0.191 175.928 176.117 0.004 0.000 1.221 72 I CA 0.299 61.611 61.300 0.020 0.000 1.458 72 I CB 0.500 38.542 38.000 0.069 0.000 1.105 72 I HN 0.500 nan 8.210 nan 0.000 0.445 73 D N 0.525 120.919 120.400 -0.009 0.000 2.329 73 D HA 0.217 4.857 4.640 -0.001 0.000 0.232 73 D C -1.855 174.432 176.300 -0.022 0.000 1.088 73 D CA -2.502 51.489 54.000 -0.015 0.000 0.835 73 D CB 1.817 42.606 40.800 -0.018 0.000 1.078 73 D HN -0.069 nan 8.370 nan 0.000 0.495 74 P HA -0.114 nan 4.420 nan 0.000 0.219 74 P C 0.976 178.262 177.300 -0.024 0.000 1.146 74 P CA 0.856 63.942 63.100 -0.023 0.000 0.808 74 P CB 0.318 32.007 31.700 -0.019 0.000 0.779 75 K N -1.092 119.294 120.400 -0.023 0.000 2.432 75 K HA 0.167 4.486 4.320 -0.001 0.000 0.196 75 K C 1.666 178.252 176.600 -0.024 0.000 1.038 75 K CA 0.738 57.011 56.287 -0.024 0.000 0.986 75 K CB -0.260 32.226 32.500 -0.024 0.000 0.782 75 K HN 0.082 nan 8.250 nan 0.000 0.485 76 A N 0.268 123.075 122.820 -0.022 0.000 2.035 76 A HA 0.073 4.392 4.320 -0.001 0.000 0.208 76 A C 0.706 178.282 177.584 -0.013 0.000 1.206 76 A CA -0.247 51.780 52.037 -0.016 0.000 0.773 76 A CB 0.072 19.060 19.000 -0.020 0.000 0.878 76 A HN 0.173 nan 8.150 nan 0.000 0.469 77 L N 1.865 123.072 121.223 -0.028 0.000 2.638 77 L HA 0.325 4.665 4.340 -0.001 0.000 0.273 77 L C -0.970 175.878 176.870 -0.036 0.000 1.147 77 L CA 0.502 55.318 54.840 -0.039 0.000 0.941 77 L CB -0.444 41.585 42.059 -0.049 0.000 1.251 77 L HN 0.250 nan 8.230 nan 0.000 0.479 78 D N 4.617 125.000 120.400 -0.029 0.000 2.472 78 D HA 0.325 4.965 4.640 -0.001 0.000 0.248 78 D C -1.163 175.103 176.300 -0.056 0.000 1.271 78 D CA -0.213 53.768 54.000 -0.033 0.000 0.888 78 D CB 0.249 41.043 40.800 -0.009 0.000 1.337 78 D HN 0.460 nan 8.370 nan 0.000 0.526 79 L N 2.067 123.216 121.223 -0.123 0.000 2.334 79 L HA 0.692 5.032 4.340 -0.001 0.000 0.270 79 L C -1.758 174.918 176.870 -0.323 0.000 1.018 79 L CA -1.920 52.781 54.840 -0.231 0.000 0.811 79 L CB 1.414 43.319 42.059 -0.256 0.000 1.271 79 L HN 0.194 nan 8.230 nan 0.000 0.443 80 P HA 0.211 nan 4.420 nan 0.000 0.274 80 P C -2.194 174.720 177.300 -0.642 0.000 1.246 80 P CA -1.121 61.587 63.100 -0.653 0.000 0.795 80 P CB 0.128 31.180 31.700 -1.081 0.000 1.006 81 P HA -0.124 nan 4.420 nan 0.000 0.219 81 P C 0.881 178.155 177.300 -0.043 0.000 1.146 81 P CA 1.184 64.199 63.100 -0.141 0.000 0.808 81 P CB -0.288 31.405 31.700 -0.013 0.000 0.779 82 W N -1.293 120.037 121.300 0.049 0.000 3.047 82 W HA 0.486 5.146 4.660 -0.001 0.000 0.250 82 W C -0.074 176.536 176.519 0.151 0.000 1.314 82 W CA -0.170 57.230 57.345 0.092 0.000 1.540 82 W CB -0.644 28.856 29.460 0.066 0.000 1.127 82 W HN -0.126 nan 8.180 nan 0.000 0.679 83 A N 1.695 124.462 122.820 -0.087 0.000 2.330 83 A HA 0.363 4.682 4.320 -0.001 0.000 0.327 83 A C -0.580 177.017 177.584 0.022 0.000 1.155 83 A CA -0.650 51.407 52.037 0.035 0.000 0.803 83 A CB 1.226 20.020 19.000 -0.343 0.000 1.208 83 A HN 0.212 nan 8.150 nan 0.000 0.477 84 E N 2.267 122.543 120.200 0.128 0.000 2.105 84 E HA 0.410 4.759 4.350 -0.001 0.000 0.285 84 E C 0.225 176.844 176.600 0.032 0.000 1.055 84 E CA -0.268 56.184 56.400 0.087 0.000 0.843 84 E CB 0.675 30.461 29.700 0.143 0.000 1.067 84 E HN 0.736 nan 8.360 nan 0.000 0.398 85 G N 4.977 113.766 108.800 -0.019 0.000 2.356 85 G HA2 0.499 4.459 3.960 -0.001 0.000 0.298 85 G HA3 0.499 4.459 3.960 -0.001 0.000 0.298 85 G C -0.430 174.436 174.900 -0.057 0.000 1.145 85 G CA -0.535 44.530 45.100 -0.057 0.000 0.850 85 G HN 0.568 nan 8.290 nan 0.000 0.487 86 I N 1.810 122.311 120.570 -0.115 0.000 2.436 86 I HA 0.210 4.379 4.170 -0.001 0.000 0.289 86 I C -0.872 175.148 176.117 -0.161 0.000 1.010 86 I CA -0.843 60.372 61.300 -0.142 0.000 1.098 86 I CB 2.336 40.183 38.000 -0.255 0.000 1.266 86 I HN 0.232 nan 8.210 nan 0.000 0.434 87 L N 7.277 128.443 121.223 -0.095 0.000 2.270 87 L HA 0.772 5.112 4.340 -0.001 0.000 0.286 87 L C -0.091 176.746 176.870 -0.055 0.000 1.059 87 L CA 0.412 55.212 54.840 -0.068 0.000 0.839 87 L CB 0.091 42.130 42.059 -0.033 0.000 1.221 87 L HN 0.789 nan 8.230 nan 0.000 0.431 88 A N 3.273 126.051 122.820 -0.071 0.000 2.536 88 A HA 0.468 4.788 4.320 -0.001 0.000 0.293 88 A C -1.693 175.917 177.584 0.045 0.000 1.119 88 A CA -0.707 51.324 52.037 -0.010 0.000 0.654 88 A CB 0.813 19.791 19.000 -0.037 0.000 1.291 88 A HN 0.404 nan 8.150 nan 0.000 0.439 89 D N 0.223 120.700 120.400 0.128 0.000 2.359 89 D HA 0.317 4.957 4.640 -0.001 0.000 0.230 89 D C 0.694 177.137 176.300 0.240 0.000 1.118 89 D CA -0.440 53.678 54.000 0.197 0.000 0.844 89 D CB 0.506 41.442 40.800 0.226 0.000 1.059 89 D HN 0.369 nan 8.370 nan 0.000 0.493 90 F N 4.410 124.389 119.950 0.048 0.000 2.087 90 F HA -0.253 4.274 4.527 -0.001 0.000 0.299 90 F C 1.728 177.549 175.800 0.036 0.000 1.100 90 F CA 1.544 59.553 58.000 0.014 0.000 1.226 90 F CB -0.179 38.714 39.000 -0.178 0.000 0.983 90 F HN 0.476 nan 8.300 nan 0.000 0.479 91 L N -0.498 120.649 121.223 -0.126 0.000 2.131 91 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 91 L C 2.231 179.177 176.870 0.127 0.000 1.092 91 L CA 1.115 55.919 54.840 -0.059 0.000 0.759 91 L CB -0.647 41.370 42.059 -0.071 0.000 0.903 91 L HN 0.253 nan 8.230 nan 0.000 0.435 92 L N -2.607 118.721 121.223 0.175 0.000 2.513 92 L HA 0.029 4.368 4.340 -0.001 0.000 0.222 92 L C 0.731 177.690 176.870 0.148 0.000 1.096 92 L CA -0.509 54.419 54.840 0.147 0.000 0.857 92 L CB -0.169 41.993 42.059 0.173 0.000 1.026 92 L HN 0.269 nan 8.230 nan 0.000 0.469 93 W N 2.604 123.879 121.300 -0.042 0.000 2.223 93 W HA 0.071 4.731 4.660 -0.000 0.000 0.334 93 W C 0.101 176.587 176.519 -0.056 0.000 1.334 93 W CA 0.058 57.389 57.345 -0.024 0.000 1.246 93 W CB 0.474 29.946 29.460 0.020 0.000 1.184 93 W HN -0.130 nan 8.180 nan 0.000 0.563 94 E N 7.053 127.031 120.200 -0.370 0.000 2.731 94 E HA 0.309 4.658 4.350 -0.001 0.000 0.248 94 E C -2.200 174.045 176.600 -0.591 0.000 1.084 94 E CA -1.715 54.412 56.400 -0.456 0.000 0.776 94 E CB 0.456 30.032 29.700 -0.206 0.000 1.404 94 E HN 0.200 nan 8.360 nan 0.000 0.395 95 P HA 0.259 nan 4.420 nan 0.000 0.274 95 P C 0.378 177.501 177.300 -0.294 0.000 1.256 95 P CA -0.469 62.263 63.100 -0.613 0.000 0.795 95 P CB 1.137 32.355 31.700 -0.804 0.000 1.038 96 G N -0.196 108.508 108.800 -0.159 0.000 3.702 96 G HA2 0.247 4.206 3.960 -0.001 0.000 0.288 96 G HA3 0.247 4.206 3.960 -0.001 0.000 0.288 96 G C 0.110 174.937 174.900 -0.121 0.000 1.193 96 G CA -0.325 44.705 45.100 -0.115 0.000 0.952 96 G HN 0.683 nan 8.290 nan 0.000 0.544 97 E N -1.425 118.674 120.200 -0.168 0.000 2.430 97 E HA 0.729 5.078 4.350 -0.001 0.000 0.279 97 E C -1.229 175.216 176.600 -0.258 0.000 1.003 97 E CA -1.187 55.075 56.400 -0.230 0.000 0.801 97 E CB 1.421 30.931 29.700 -0.317 0.000 1.313 97 E HN 0.074 nan 8.360 nan 0.000 0.459 98 A N 1.023 123.679 122.820 -0.274 0.000 2.330 98 A HA 0.761 5.081 4.320 -0.001 0.000 0.329 98 A C -1.380 176.028 177.584 -0.293 0.000 1.135 98 A CA -0.667 51.298 52.037 -0.120 0.000 0.817 98 A CB 0.571 19.552 19.000 -0.032 0.000 1.269 98 A HN 0.432 nan 8.150 nan 0.000 0.469 99 F N -0.465 119.507 119.950 0.036 0.000 2.541 99 F HA 0.435 4.961 4.527 -0.001 0.000 0.331 99 F C 0.562 176.370 175.800 0.013 0.000 1.057 99 F CA -0.345 57.677 58.000 0.036 0.000 0.975 99 F CB 1.804 40.844 39.000 0.067 0.000 1.246 99 F HN 0.666 nan 8.300 nan 0.000 0.484 100 D N 0.102 120.607 120.400 0.174 0.000 2.324 100 D HA 0.170 4.810 4.640 -0.001 0.000 0.212 100 D C -0.676 175.647 176.300 0.039 0.000 0.984 100 D CA 0.736 54.782 54.000 0.077 0.000 0.885 100 D CB 0.604 41.430 40.800 0.043 0.000 0.996 100 D HN 0.142 nan 8.370 nan 0.000 0.505 101 L N 0.387 121.621 121.223 0.019 0.000 2.482 101 L HA 0.490 4.829 4.340 -0.001 0.000 0.263 101 L C -2.081 174.732 176.870 -0.094 0.000 0.957 101 L CA -0.589 54.198 54.840 -0.088 0.000 0.836 101 L CB 2.018 43.921 42.059 -0.260 0.000 1.324 101 L HN -0.161 nan 8.230 nan 0.000 0.406 102 I N 5.816 126.319 120.570 -0.111 0.000 2.468 102 I HA 0.442 4.611 4.170 -0.001 0.000 0.285 102 I C -1.139 174.911 176.117 -0.111 0.000 1.039 102 I CA -0.412 60.815 61.300 -0.123 0.000 1.074 102 I CB 1.802 39.733 38.000 -0.116 0.000 1.228 102 I HN 0.480 nan 8.210 nan 0.000 0.436 103 L N 5.304 126.464 121.223 -0.104 0.000 2.319 103 L HA 1.012 5.352 4.340 -0.001 0.000 0.267 103 L C 0.320 177.034 176.870 -0.261 0.000 1.011 103 L CA -0.323 54.414 54.840 -0.172 0.000 0.818 103 L CB 2.132 44.059 42.059 -0.220 0.000 1.316 103 L HN 0.757 nan 8.230 nan 0.000 0.432 104 G N 0.601 109.002 108.800 -0.664 0.000 2.321 104 G HA2 0.084 4.043 3.960 -0.001 0.000 0.298 104 G HA3 0.084 4.043 3.960 -0.001 0.000 0.298 104 G C -2.145 172.183 174.900 -0.953 0.000 1.385 104 G CA -0.800 43.780 45.100 -0.866 0.000 0.856 104 G HN 0.633 nan 8.290 nan 0.000 0.584 105 N N 1.318 119.615 118.700 -0.671 0.000 2.623 105 N HA 0.471 5.211 4.740 -0.001 0.000 0.256 105 N C -2.494 172.621 175.510 -0.659 0.000 1.045 105 N CA -1.479 51.273 53.050 -0.496 0.000 0.863 105 N CB 2.253 40.651 38.487 -0.147 0.000 1.182 105 N HN 0.413 nan 8.380 nan 0.000 0.523 106 P HA 0.271 nan 4.420 nan 0.000 0.272 106 P C -2.821 174.014 177.300 -0.776 0.000 1.230 106 P CA -1.050 61.495 63.100 -0.926 0.000 0.788 106 P CB 0.397 31.651 31.700 -0.745 0.000 0.949 107 P HA 0.089 nan 4.420 nan 0.000 0.268 107 P C -0.895 176.299 177.300 -0.177 0.000 1.205 107 P CA 0.623 63.386 63.100 -0.561 0.000 0.771 107 P CB -0.052 31.376 31.700 -0.454 0.000 0.858 108 Y N 2.181 122.366 120.300 -0.192 0.000 2.331 108 Y HA 0.714 5.264 4.550 -0.001 0.000 0.338 108 Y C 1.152 177.035 175.900 -0.029 0.000 0.976 108 Y CA -0.793 57.272 58.100 -0.058 0.000 1.137 108 Y CB 1.103 39.490 38.460 -0.120 0.000 1.172 108 Y HN 0.674 nan 8.280 nan 0.000 0.478 109 G N 2.208 111.110 108.800 0.170 0.000 2.362 109 G HA2 0.278 4.238 3.960 -0.001 0.000 0.288 109 G HA3 0.278 4.238 3.960 -0.001 0.000 0.288 109 G C -1.626 173.320 174.900 0.076 0.000 1.305 109 G CA -0.963 44.198 45.100 0.102 0.000 0.910 109 G HN 0.279 nan 8.290 nan 0.000 0.518 110 I N 0.236 120.865 120.570 0.098 0.000 3.709 110 I HA 0.804 4.973 4.170 -0.001 0.000 0.274 110 I C 1.815 178.048 176.117 0.193 0.000 1.240 110 I CA 0.007 61.392 61.300 0.141 0.000 1.076 110 I CB 0.224 38.303 38.000 0.131 0.000 1.389 110 I HN 2.159 nan 8.210 nan 0.000 0.529 123 K N 1.140 121.577 120.400 0.063 0.000 2.878 123 K HA 0.361 4.681 4.320 -0.001 0.000 0.242 123 K C 1.532 178.094 176.600 -0.063 0.000 0.985 123 K CA 0.514 56.802 56.287 0.001 0.000 1.168 123 K CB -0.532 31.973 32.500 0.007 0.000 0.993 123 K HN 0.372 nan 8.250 nan 0.000 0.476 124 A N -0.428 122.356 122.820 -0.059 0.000 2.016 124 A HA -0.058 4.262 4.320 -0.001 0.000 0.217 124 A C 2.069 179.558 177.584 -0.158 0.000 1.162 124 A CA 0.900 52.882 52.037 -0.092 0.000 0.662 124 A CB -0.269 18.694 19.000 -0.060 0.000 0.812 124 A HN 0.229 nan 8.150 nan 0.000 0.450 125 V N 0.013 119.815 119.914 -0.188 0.000 2.343 125 V HA -0.225 3.895 4.120 -0.001 0.000 0.247 125 V C 2.442 178.141 176.094 -0.659 0.000 1.051 125 V CA 2.881 64.942 62.300 -0.398 0.000 1.036 125 V CB -0.416 31.199 31.823 -0.347 0.000 0.654 125 V HN 0.545 nan 8.190 nan 0.000 0.451 126 K N 0.567 120.725 120.400 -0.403 0.000 2.063 126 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 126 K C 1.843 178.239 176.600 -0.339 0.000 1.048 126 K CA 2.252 58.353 56.287 -0.311 0.000 0.928 126 K CB -0.713 31.733 32.500 -0.090 0.000 0.713 126 K HN 0.605 nan 8.250 nan 0.000 0.442 127 D N 0.102 120.343 120.400 -0.264 0.000 2.144 127 D HA -0.131 4.508 4.640 -0.001 0.000 0.200 127 D C 1.974 178.120 176.300 -0.258 0.000 0.978 127 D CA 1.036 54.892 54.000 -0.240 0.000 0.833 127 D CB -0.029 40.671 40.800 -0.167 0.000 0.961 127 D HN 0.201 nan 8.370 nan 0.000 0.470 128 L N 0.319 121.385 121.223 -0.260 0.000 2.042 128 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 128 L C 2.622 179.387 176.870 -0.174 0.000 1.076 128 L CA 1.098 55.810 54.840 -0.214 0.000 0.749 128 L CB -0.552 41.387 42.059 -0.200 0.000 0.893 128 L HN 0.058 nan 8.230 nan 0.000 0.432 129 Y N 0.678 120.835 120.300 -0.239 0.000 2.089 129 Y HA -0.217 4.332 4.550 -0.001 0.000 0.282 129 Y C 2.651 178.298 175.900 -0.420 0.000 1.139 129 Y CA 0.665 58.646 58.100 -0.198 0.000 1.123 129 Y CB -0.900 37.499 38.460 -0.102 0.000 0.980 129 Y HN 0.094 nan 8.280 nan 0.000 0.493 130 K N 0.479 120.538 120.400 -0.569 0.000 2.059 130 K HA -0.204 4.116 4.320 -0.001 0.000 0.212 130 K C 1.926 178.345 176.600 -0.302 0.000 1.050 130 K CA 1.260 57.164 56.287 -0.638 0.000 0.927 130 K CB -0.427 31.721 32.500 -0.586 0.000 0.714 130 K HN 0.260 nan 8.250 nan 0.000 0.447 131 K N 0.537 120.774 120.400 -0.272 0.000 2.032 131 K HA -0.071 4.248 4.320 -0.001 0.000 0.209 131 K C 2.163 178.610 176.600 -0.255 0.000 1.048 131 K CA 1.430 57.586 56.287 -0.218 0.000 0.927 131 K CB -0.292 32.092 32.500 -0.193 0.000 0.712 131 K HN 0.206 nan 8.250 nan 0.000 0.441 132 A N 0.295 122.867 122.820 -0.413 0.000 2.016 132 A HA 0.014 4.334 4.320 -0.001 0.000 0.217 132 A C 0.359 177.548 177.584 -0.659 0.000 1.162 132 A CA 0.489 52.156 52.037 -0.617 0.000 0.662 132 A CB -0.094 18.364 19.000 -0.903 0.000 0.812 132 A HN 0.103 nan 8.150 nan 0.000 0.450 133 F N 0.476 120.417 119.950 -0.014 0.000 2.332 133 F HA 0.306 4.833 4.527 -0.001 0.000 0.368 133 F C 1.580 177.378 175.800 -0.003 0.000 1.110 133 F CA -0.646 57.365 58.000 0.019 0.000 1.087 133 F CB 1.153 40.274 39.000 0.200 0.000 1.235 133 F HN 0.141 nan 8.300 nan 0.000 0.470 134 S N -0.141 115.609 115.700 0.082 0.000 2.402 134 S HA -0.170 4.300 4.470 -0.001 0.000 0.229 134 S C 1.798 176.377 174.600 -0.036 0.000 1.021 134 S CA 1.315 59.519 58.200 0.006 0.000 0.974 134 S CB -0.848 62.344 63.200 -0.013 0.000 0.800 134 S HN 0.693 nan 8.310 nan 0.000 0.484 135 T N -3.016 111.472 114.554 -0.109 0.000 3.148 135 T HA 0.040 4.390 4.350 -0.001 0.000 0.253 135 T C 0.371 174.787 174.700 -0.472 0.000 1.134 135 T CA -0.484 61.496 62.100 -0.201 0.000 1.051 135 T CB -0.605 68.142 68.868 -0.202 0.000 0.959 135 T HN 0.526 nan 8.240 nan 0.000 0.525 136 W N 3.045 124.012 121.300 -0.555 0.000 2.381 136 W HA 0.420 5.079 4.660 -0.001 0.000 0.321 136 W C -0.158 175.984 176.519 -0.629 0.000 1.407 136 W CA -0.253 56.584 57.345 -0.848 0.000 1.274 136 W CB 0.147 29.452 29.460 -0.260 0.000 1.310 136 W HN 0.192 nan 8.180 nan 0.000 0.551 137 K N 4.806 124.736 120.400 -0.782 0.000 2.501 137 K HA 0.476 4.796 4.320 -0.001 0.000 0.252 137 K C 0.494 176.948 176.600 -0.242 0.000 0.934 137 K CA 0.182 56.285 56.287 -0.308 0.000 0.797 137 K CB 1.177 33.501 32.500 -0.293 0.000 1.270 137 K HN 0.706 nan 8.250 nan 0.000 0.431 138 G N 3.428 112.206 108.800 -0.036 0.000 2.574 138 G HA2 -0.419 3.540 3.960 -0.001 0.000 0.282 138 G HA3 -0.419 3.540 3.960 -0.001 0.000 0.282 138 G C 0.491 175.439 174.900 0.080 0.000 1.257 138 G CA 0.616 45.718 45.100 0.003 0.000 0.956 138 G HN 0.825 nan 8.290 nan 0.000 0.560 139 K N -1.120 119.305 120.400 0.042 0.000 2.288 139 K HA 0.064 4.384 4.320 -0.001 0.000 0.201 139 K C 1.482 178.074 176.600 -0.015 0.000 1.048 139 K CA 1.377 57.723 56.287 0.098 0.000 0.956 139 K CB 0.183 32.720 32.500 0.062 0.000 0.746 139 K HN 1.156 nan 8.250 nan 0.000 0.461 140 Y N 1.249 121.278 120.300 -0.452 0.000 2.909 140 Y HA -0.369 4.181 4.550 -0.001 0.000 0.465 140 Y C -0.452 175.109 175.900 -0.566 0.000 1.206 140 Y CA 0.963 58.573 58.100 -0.816 0.000 2.474 140 Y CB -1.050 36.518 38.460 -1.486 0.000 1.242 140 Y HN 0.558 nan 8.280 nan 0.000 0.634 141 N N -0.263 117.868 118.700 -0.947 0.000 2.846 141 N HA 0.181 4.921 4.740 -0.001 0.000 0.248 141 N C 0.223 175.309 175.510 -0.706 0.000 1.097 141 N CA 0.167 52.858 53.050 -0.599 0.000 1.013 141 N CB 0.602 38.820 38.487 -0.448 0.000 1.686 141 N HN 0.642 nan 8.380 nan 0.000 0.520 142 L N 2.129 123.192 121.223 -0.266 0.000 2.081 142 L HA -0.251 4.088 4.340 -0.001 0.000 0.212 142 L C 2.236 179.075 176.870 -0.052 0.000 1.080 142 L CA 1.809 56.593 54.840 -0.094 0.000 0.754 142 L CB -0.617 41.483 42.059 0.070 0.000 0.893 142 L HN 0.710 nan 8.230 nan 0.000 0.433 143 Y N -0.622 119.606 120.300 -0.119 0.000 2.333 143 Y HA -0.062 4.488 4.550 -0.001 0.000 0.290 143 Y C 2.205 178.037 175.900 -0.112 0.000 1.144 143 Y CA 0.915 58.961 58.100 -0.091 0.000 1.228 143 Y CB -1.419 36.985 38.460 -0.092 0.000 0.985 143 Y HN -0.024 nan 8.280 nan 0.000 0.542 144 G N 0.433 108.823 108.800 -0.684 0.000 2.403 144 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.216 144 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.216 144 G C 1.804 176.520 174.900 -0.307 0.000 1.154 144 G CA 0.880 45.610 45.100 -0.618 0.000 0.784 144 G HN 0.658 nan 8.290 nan 0.000 0.538 145 A N 0.293 122.893 122.820 -0.366 0.000 1.929 145 A HA 0.205 4.524 4.320 -0.001 0.000 0.216 145 A C 2.108 179.435 177.584 -0.428 0.000 1.176 145 A CA 1.000 52.736 52.037 -0.502 0.000 0.628 145 A CB -0.471 18.187 19.000 -0.569 0.000 0.816 145 A HN 0.250 nan 8.150 nan 0.000 0.444 146 F N -0.055 119.786 119.950 -0.182 0.000 2.171 146 F HA -0.093 4.434 4.527 -0.001 0.000 0.300 146 F C 2.111 178.047 175.800 0.227 0.000 1.090 146 F CA 1.168 59.259 58.000 0.151 0.000 1.293 146 F CB -0.401 38.728 39.000 0.215 0.000 1.013 146 F HN 0.114 nan 8.300 nan 0.000 0.486 147 L N -0.296 121.084 121.223 0.261 0.000 2.017 147 L HA -0.243 4.097 4.340 -0.001 0.000 0.208 147 L C 2.550 179.390 176.870 -0.051 0.000 1.073 147 L CA 1.795 56.666 54.840 0.051 0.000 0.745 147 L CB -0.538 41.495 42.059 -0.044 0.000 0.894 147 L HN 0.175 nan 8.230 nan 0.000 0.432 148 E N 0.211 120.340 120.200 -0.118 0.000 2.051 148 E HA -0.320 4.030 4.350 -0.001 0.000 0.192 148 E C 2.153 178.723 176.600 -0.050 0.000 0.991 148 E CA 1.572 57.851 56.400 -0.202 0.000 0.799 148 E CB 0.095 29.541 29.700 -0.423 0.000 0.748 148 E HN 0.132 nan 8.360 nan 0.000 0.449 149 K N 0.768 121.111 120.400 -0.094 0.000 2.032 149 K HA -0.137 4.183 4.320 -0.001 0.000 0.209 149 K C 1.848 178.454 176.600 0.010 0.000 1.048 149 K CA 1.735 57.981 56.287 -0.068 0.000 0.927 149 K CB -0.650 31.647 32.500 -0.339 0.000 0.712 149 K HN 0.204 nan 8.250 nan 0.000 0.441 150 A N 0.055 122.959 122.820 0.140 0.000 1.908 150 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 150 A C 2.324 179.932 177.584 0.039 0.000 1.181 150 A CA 1.964 54.103 52.037 0.170 0.000 0.627 150 A CB -0.837 18.164 19.000 0.001 0.000 0.818 150 A HN 0.151 nan 8.150 nan 0.000 0.445 151 V N 0.026 119.930 119.914 -0.016 0.000 2.720 151 V HA -0.224 3.895 4.120 -0.001 0.000 0.256 151 V C 2.527 178.689 176.094 0.113 0.000 1.082 151 V CA 2.028 64.319 62.300 -0.016 0.000 1.101 151 V CB -0.848 30.916 31.823 -0.098 0.000 0.693 151 V HN 0.521 nan 8.190 nan 0.000 0.479 152 R N -0.447 120.136 120.500 0.138 0.000 2.161 152 R HA 0.139 4.479 4.340 -0.001 0.000 0.213 152 R C 1.851 178.206 176.300 0.092 0.000 1.055 152 R CA 0.706 56.883 56.100 0.127 0.000 0.996 152 R CB -0.110 30.260 30.300 0.118 0.000 0.901 152 R HN 0.408 nan 8.270 nan 0.000 0.456 153 L N 1.093 122.380 121.223 0.108 0.000 2.591 153 L HA 0.094 4.433 4.340 -0.001 0.000 0.228 153 L C 0.054 177.063 176.870 0.232 0.000 1.133 153 L CA -0.230 54.709 54.840 0.166 0.000 0.880 153 L CB 0.029 42.221 42.059 0.220 0.000 1.033 153 L HN 0.032 nan 8.230 nan 0.000 0.450 154 L N 1.369 122.692 121.223 0.167 0.000 2.305 154 L HA 0.176 4.516 4.340 -0.001 0.000 0.281 154 L C 0.545 177.486 176.870 0.118 0.000 1.085 154 L CA 0.161 55.097 54.840 0.159 0.000 0.813 154 L CB 0.987 43.140 42.059 0.156 0.000 1.157 154 L HN 0.114 nan 8.230 nan 0.000 0.436 155 K N 4.115 124.574 120.400 0.098 0.000 2.090 155 K HA 0.544 4.864 4.320 -0.001 0.000 0.250 155 K C -2.528 174.102 176.600 0.050 0.000 1.004 155 K CA -1.819 54.500 56.287 0.054 0.000 0.919 155 K CB 0.111 32.627 32.500 0.026 0.000 1.045 155 K HN 0.238 nan 8.250 nan 0.000 0.471 156 P HA -0.045 nan 4.420 nan 0.000 0.262 156 P C 0.438 177.747 177.300 0.016 0.000 1.182 156 P CA 1.398 64.511 63.100 0.022 0.000 0.761 156 P CB 0.451 32.158 31.700 0.011 0.000 0.795 157 G N 2.083 110.886 108.800 0.004 0.000 2.179 157 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.260 157 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.260 157 G C 0.678 175.582 174.900 0.007 0.000 0.977 157 G CA -0.152 44.945 45.100 -0.005 0.000 0.641 157 G HN 0.891 nan 8.290 nan 0.000 0.533 158 G N -0.865 107.954 108.800 0.032 0.000 2.614 158 G HA2 0.548 4.508 3.960 -0.001 0.000 0.239 158 G HA3 0.548 4.508 3.960 -0.001 0.000 0.239 158 G C -0.093 174.836 174.900 0.047 0.000 1.240 158 G CA 0.486 45.616 45.100 0.051 0.000 0.842 158 G HN 1.054 nan 8.290 nan 0.000 0.584 159 V N 1.956 121.890 119.914 0.033 0.000 2.680 159 V HA 0.588 4.707 4.120 -0.001 0.000 0.309 159 V C -0.024 176.072 176.094 0.004 0.000 1.052 159 V CA -0.745 61.568 62.300 0.021 0.000 0.908 159 V CB 1.612 33.427 31.823 -0.014 0.000 1.001 159 V HN 0.746 nan 8.190 nan 0.000 0.431 160 L N 5.026 126.260 121.223 0.018 0.000 2.385 160 L HA 0.872 5.212 4.340 -0.001 0.000 0.273 160 L C -1.598 175.209 176.870 -0.106 0.000 0.990 160 L CA -0.459 54.312 54.840 -0.115 0.000 0.821 160 L CB 2.063 44.002 42.059 -0.200 0.000 1.279 160 L HN 0.463 nan 8.230 nan 0.000 0.412 161 V N 5.267 125.105 119.914 -0.128 0.000 2.447 161 V HA 0.547 4.667 4.120 -0.001 0.000 0.292 161 V C -0.980 175.197 176.094 0.138 0.000 1.021 161 V CA -0.322 61.958 62.300 -0.035 0.000 0.850 161 V CB 1.416 33.197 31.823 -0.071 0.000 1.005 161 V HN 0.518 nan 8.190 nan 0.000 0.426 162 F N 2.973 122.849 119.950 -0.123 0.000 2.576 162 F HA 0.643 5.169 4.527 -0.000 0.000 0.313 162 F C -0.103 175.659 175.800 -0.063 0.000 1.078 162 F CA -1.460 56.454 58.000 -0.143 0.000 0.921 162 F CB 2.277 41.210 39.000 -0.112 0.000 1.232 162 F HN 0.241 nan 8.300 nan 0.000 0.459 163 V N 5.870 125.826 119.914 0.071 0.000 2.328 163 V HA 0.796 4.915 4.120 -0.001 0.000 0.278 163 V C -1.110 175.054 176.094 0.117 0.000 1.021 163 V CA -0.314 62.061 62.300 0.126 0.000 0.838 163 V CB 0.895 32.843 31.823 0.207 0.000 0.999 163 V HN 0.617 nan 8.190 nan 0.000 0.447 164 V N 4.537 124.440 119.914 -0.018 0.000 3.167 164 V HA 0.805 4.925 4.120 -0.001 0.000 0.310 164 V C -2.905 172.882 176.094 -0.512 0.000 1.207 164 V CA -2.781 59.269 62.300 -0.416 0.000 1.059 164 V CB 1.886 33.387 31.823 -0.536 0.000 1.079 164 V HN 0.625 nan 8.190 nan 0.000 0.446 165 P HA 0.373 nan 4.420 nan 0.000 0.272 165 P C 0.288 177.404 177.300 -0.305 0.000 1.230 165 P CA 0.311 63.059 63.100 -0.587 0.000 0.788 165 P CB 0.962 32.242 31.700 -0.701 0.000 0.949 166 A N 1.325 124.020 122.820 -0.208 0.000 2.208 166 A HA -0.060 4.260 4.320 -0.001 0.000 0.209 166 A C 1.820 179.165 177.584 -0.398 0.000 1.161 166 A CA 1.389 53.222 52.037 -0.339 0.000 0.782 166 A CB -1.631 17.220 19.000 -0.249 0.000 0.816 166 A HN 0.622 nan 8.150 nan 0.000 0.477 167 T N -1.629 112.823 114.554 -0.170 0.000 2.721 167 T HA -0.262 4.087 4.350 -0.001 0.000 0.268 167 T C 1.763 176.353 174.700 -0.183 0.000 1.038 167 T CA 1.415 63.472 62.100 -0.071 0.000 1.145 167 T CB -0.931 67.978 68.868 0.069 0.000 0.858 167 T HN 0.890 nan 8.240 nan 0.000 0.459 168 W N 1.859 122.857 121.300 -0.503 0.000 2.632 168 W HA 0.140 4.799 4.660 -0.001 0.000 0.248 168 W C 1.200 177.678 176.519 -0.068 0.000 1.259 168 W CA -0.170 56.872 57.345 -0.505 0.000 1.288 168 W CB -1.014 28.126 29.460 -0.534 0.000 1.136 168 W HN 0.280 nan 8.180 nan 0.000 0.640 169 L N 1.344 122.108 121.223 -0.766 0.000 2.131 169 L HA -0.144 4.196 4.340 -0.001 0.000 0.206 169 L C 2.473 179.249 176.870 -0.158 0.000 1.087 169 L CA 1.699 56.113 54.840 -0.709 0.000 0.767 169 L CB -0.670 40.792 42.059 -0.995 0.000 0.917 169 L HN 0.012 nan 8.230 nan 0.000 0.441 170 V N -4.746 115.174 119.914 0.010 0.000 3.473 170 V HA 0.216 4.336 4.120 -0.001 0.000 0.253 170 V C 1.089 177.287 176.094 0.174 0.000 1.340 170 V CA -0.377 62.009 62.300 0.144 0.000 1.103 170 V CB 0.005 31.950 31.823 0.202 0.000 0.881 170 V HN 0.021 nan 8.190 nan 0.000 0.451 171 L N 1.454 122.823 121.223 0.244 0.000 2.483 171 L HA 0.198 4.538 4.340 -0.001 0.000 0.276 171 L C 1.811 178.851 176.870 0.283 0.000 1.213 171 L CA 0.303 55.324 54.840 0.300 0.000 0.843 171 L CB 0.620 42.955 42.059 0.459 0.000 1.107 171 L HN 0.232 nan 8.230 nan 0.000 0.487 172 E N 0.943 121.249 120.200 0.175 0.000 2.208 172 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 172 E C 1.239 177.880 176.600 0.067 0.000 0.988 172 E CA 1.001 57.471 56.400 0.117 0.000 0.828 172 E CB 0.110 29.855 29.700 0.075 0.000 0.763 172 E HN 0.541 nan 8.360 nan 0.000 0.478 173 D N -1.052 119.345 120.400 -0.005 0.000 2.310 173 D HA -0.113 4.527 4.640 -0.001 0.000 0.212 173 D C 0.373 176.473 176.300 -0.333 0.000 0.965 173 D CA 0.661 54.526 54.000 -0.225 0.000 0.879 173 D CB -0.033 40.533 40.800 -0.391 0.000 0.921 173 D HN 0.259 nan 8.370 nan 0.000 0.510 174 F N -0.311 119.743 119.950 0.174 0.000 2.641 174 F HA 0.368 4.894 4.527 -0.001 0.000 0.302 174 F C 1.970 177.904 175.800 0.224 0.000 1.098 174 F CA -0.413 57.737 58.000 0.250 0.000 1.318 174 F CB -0.116 39.078 39.000 0.323 0.000 1.035 174 F HN -0.145 nan 8.300 nan 0.000 0.551 175 A N 0.594 123.558 122.820 0.241 0.000 1.883 175 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 175 A C 2.184 179.857 177.584 0.148 0.000 1.186 175 A CA 1.604 53.751 52.037 0.183 0.000 0.624 175 A CB -0.829 18.235 19.000 0.107 0.000 0.822 175 A HN 0.416 nan 8.150 nan 0.000 0.444 176 L N -1.167 120.112 121.223 0.092 0.000 2.141 176 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 176 L C 2.539 179.498 176.870 0.148 0.000 1.094 176 L CA 0.928 55.810 54.840 0.071 0.000 0.763 176 L CB -0.553 41.497 42.059 -0.016 0.000 0.908 176 L HN 0.452 nan 8.230 nan 0.000 0.437 177 L N 0.115 121.463 121.223 0.208 0.000 2.027 177 L HA -0.163 4.177 4.340 -0.001 0.000 0.206 177 L C 2.757 179.843 176.870 0.360 0.000 1.074 177 L CA 1.678 56.691 54.840 0.288 0.000 0.745 177 L CB -0.509 41.777 42.059 0.378 0.000 0.898 177 L HN 0.082 nan 8.230 nan 0.000 0.433 178 R N -0.370 120.373 120.500 0.405 0.000 2.105 178 R HA -0.166 4.174 4.340 -0.001 0.000 0.239 178 R C 2.120 178.448 176.300 0.046 0.000 1.135 178 R CA 1.726 58.093 56.100 0.445 0.000 0.967 178 R CB -0.420 30.189 30.300 0.515 0.000 0.861 178 R HN 0.568 nan 8.270 nan 0.000 0.442 179 E N -0.042 120.178 120.200 0.033 0.000 2.072 179 E HA -0.181 4.168 4.350 -0.001 0.000 0.191 179 E C 1.703 178.323 176.600 0.033 0.000 0.985 179 E CA 0.910 57.271 56.400 -0.065 0.000 0.801 179 E CB -0.165 29.536 29.700 0.001 0.000 0.750 179 E HN 0.198 nan 8.360 nan 0.000 0.452 180 F N 1.523 121.477 119.950 0.006 0.000 2.069 180 F HA -0.245 4.282 4.527 -0.001 0.000 0.298 180 F C 1.954 177.796 175.800 0.071 0.000 1.113 180 F CA 1.174 59.193 58.000 0.032 0.000 1.214 180 F CB -0.218 38.802 39.000 0.033 0.000 0.978 180 F HN -0.048 nan 8.300 nan 0.000 0.474 181 L N 0.612 121.927 121.223 0.153 0.000 2.017 181 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 181 L C 2.766 179.829 176.870 0.321 0.000 1.073 181 L CA 1.987 56.958 54.840 0.218 0.000 0.745 181 L CB -1.904 40.402 42.059 0.412 0.000 0.894 181 L HN 0.272 nan 8.230 nan 0.000 0.432 182 A N -0.835 122.060 122.820 0.125 0.000 1.908 182 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 182 A C 2.553 180.147 177.584 0.017 0.000 1.181 182 A CA 1.877 53.914 52.037 0.001 0.000 0.627 182 A CB -0.565 18.062 19.000 -0.622 0.000 0.818 182 A HN 0.393 nan 8.150 nan 0.000 0.445 183 R N -0.676 119.793 120.500 -0.052 0.000 2.115 183 R HA -0.095 4.245 4.340 -0.001 0.000 0.226 183 R C 1.550 177.816 176.300 -0.057 0.000 1.100 183 R CA 1.405 57.471 56.100 -0.058 0.000 0.980 183 R CB -0.113 30.142 30.300 -0.075 0.000 0.875 183 R HN 0.465 nan 8.270 nan 0.000 0.445 184 E N -0.466 119.686 120.200 -0.081 0.000 2.230 184 E HA 0.101 4.450 4.350 -0.001 0.000 0.192 184 E C 0.811 177.469 176.600 0.097 0.000 0.987 184 E CA 0.978 57.368 56.400 -0.017 0.000 0.841 184 E CB 0.700 30.305 29.700 -0.158 0.000 0.783 184 E HN 0.507 nan 8.360 nan 0.000 0.481 185 G N 0.317 109.163 108.800 0.076 0.000 2.348 185 G HA2 0.240 4.200 3.960 -0.001 0.000 0.296 185 G HA3 0.240 4.200 3.960 -0.001 0.000 0.296 185 G C -1.463 173.306 174.900 -0.219 0.000 1.258 185 G CA -0.828 44.129 45.100 -0.238 0.000 0.868 185 G HN -0.051 nan 8.290 nan 0.000 0.488 186 K N 0.313 120.491 120.400 -0.370 0.000 2.205 186 K HA 0.680 5.000 4.320 -0.001 0.000 0.279 186 K C -0.627 175.877 176.600 -0.159 0.000 1.027 186 K CA 0.064 56.253 56.287 -0.163 0.000 0.932 186 K CB 0.954 33.377 32.500 -0.128 0.000 1.032 186 K HN 0.446 nan 8.250 nan 0.000 0.466 187 T N 2.712 117.313 114.554 0.079 0.000 2.824 187 T HA 0.412 4.762 4.350 -0.001 0.000 0.282 187 T C -1.102 173.667 174.700 0.115 0.000 0.993 187 T CA -0.739 61.470 62.100 0.181 0.000 0.967 187 T CB 1.353 70.414 68.868 0.321 0.000 0.960 187 T HN 0.466 nan 8.240 nan 0.000 0.441 188 S N 2.115 117.900 115.700 0.143 0.000 2.478 188 S HA 0.603 5.073 4.470 -0.001 0.000 0.312 188 S C -0.409 174.230 174.600 0.065 0.000 1.094 188 S CA -0.678 57.580 58.200 0.097 0.000 1.081 188 S CB 1.265 64.517 63.200 0.086 0.000 1.007 188 S HN 0.505 nan 8.310 nan 0.000 0.475 189 V N 4.361 124.279 119.914 0.007 0.000 2.384 189 V HA 0.421 4.540 4.120 -0.001 0.000 0.287 189 V C -1.455 174.649 176.094 0.017 0.000 1.020 189 V CA -0.627 61.719 62.300 0.076 0.000 0.850 189 V CB 0.788 32.610 31.823 -0.001 0.000 0.987 189 V HN 0.837 nan 8.190 nan 0.000 0.436 190 Y N 4.065 124.506 120.300 0.236 0.000 2.356 190 Y HA 0.416 4.965 4.550 -0.001 0.000 0.334 190 Y C -0.207 175.823 175.900 0.216 0.000 0.958 190 Y CA -0.832 57.435 58.100 0.278 0.000 1.196 190 Y CB 1.043 39.665 38.460 0.270 0.000 1.137 190 Y HN 0.667 nan 8.280 nan 0.000 0.485 191 Y N 4.218 124.684 120.300 0.277 0.000 2.465 191 Y HA 0.186 4.736 4.550 -0.001 0.000 0.331 191 Y C 0.082 175.990 175.900 0.013 0.000 1.102 191 Y CA 0.087 58.283 58.100 0.160 0.000 1.358 191 Y CB 0.546 39.154 38.460 0.248 0.000 1.213 191 Y HN 0.733 nan 8.280 nan 0.000 0.525 192 L N 4.861 125.699 121.223 -0.641 0.000 2.526 192 L HA 0.363 4.703 4.340 -0.001 0.000 0.210 192 L C 1.307 177.684 176.870 -0.822 0.000 1.048 192 L CA 0.573 54.995 54.840 -0.697 0.000 0.852 192 L CB -0.326 41.336 42.059 -0.662 0.000 1.128 192 L HN 0.995 nan 8.230 nan 0.000 0.482 193 G N 0.878 109.044 108.800 -1.057 0.000 2.482 193 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.214 193 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.214 193 G C -0.427 174.279 174.900 -0.325 0.000 1.271 193 G CA -0.553 44.115 45.100 -0.720 0.000 0.944 193 G HN 0.245 nan 8.290 nan 0.000 0.568 194 E N 1.177 121.286 120.200 -0.151 0.000 1.892 194 E HA 0.308 4.658 4.350 -0.001 0.000 0.271 194 E C 1.473 178.009 176.600 -0.107 0.000 1.146 194 E CA 0.325 56.684 56.400 -0.070 0.000 1.096 194 E CB 0.598 30.302 29.700 0.007 0.000 1.155 194 E HN 0.939 nan 8.360 nan 0.000 0.458 195 V N -1.151 118.604 119.914 -0.265 0.000 3.647 195 V HA 0.204 4.324 4.120 -0.001 0.000 0.279 195 V C 0.401 176.322 176.094 -0.287 0.000 1.314 195 V CA 0.017 62.151 62.300 -0.277 0.000 1.125 195 V CB -0.596 31.009 31.823 -0.363 0.000 0.907 195 V HN 0.139 nan 8.190 nan 0.000 0.434 196 F N 1.039 120.991 119.950 0.005 0.000 2.371 196 F HA 0.496 5.023 4.527 -0.001 0.000 0.329 196 F C -0.712 175.095 175.800 0.010 0.000 1.107 196 F CA -2.231 55.777 58.000 0.014 0.000 1.137 196 F CB 0.262 39.276 39.000 0.023 0.000 1.214 196 F HN -0.126 nan 8.300 nan 0.000 0.536 197 P HA -0.220 nan 4.420 nan 0.000 0.216 197 P C -0.151 177.209 177.300 0.100 0.000 1.157 197 P CA 1.333 64.501 63.100 0.113 0.000 0.880 197 P CB 0.079 31.831 31.700 0.087 0.000 0.791 198 Q N 0.285 120.154 119.800 0.115 0.000 2.295 198 Q HA 0.065 4.405 4.340 -0.001 0.000 0.259 198 Q C -0.069 175.995 176.000 0.107 0.000 0.976 198 Q CA -0.477 55.374 55.803 0.081 0.000 0.923 198 Q CB 0.413 29.180 28.738 0.047 0.000 1.185 198 Q HN -0.097 nan 8.270 nan 0.000 0.410 199 K N 2.422 122.865 120.400 0.073 0.000 2.273 199 K HA 0.169 4.489 4.320 -0.001 0.000 0.240 199 K C 0.104 176.740 176.600 0.061 0.000 1.056 199 K CA -0.350 55.978 56.287 0.068 0.000 0.910 199 K CB 0.327 32.854 32.500 0.044 0.000 1.196 199 K HN 0.617 nan 8.250 nan 0.000 0.509 200 K N -1.443 118.988 120.400 0.051 0.000 3.281 200 K HA -0.120 4.199 4.320 -0.001 0.000 0.295 200 K C -0.920 175.709 176.600 0.048 0.000 1.233 200 K CA 0.489 56.799 56.287 0.039 0.000 0.866 200 K CB -2.184 30.329 32.500 0.022 0.000 1.265 200 K HN 0.320 nan 8.250 nan 0.000 0.482 201 V N 1.036 120.998 119.914 0.080 0.000 2.439 201 V HA 0.177 4.296 4.120 -0.001 0.000 0.277 201 V C 0.042 176.206 176.094 0.117 0.000 1.008 201 V CA -0.695 61.661 62.300 0.094 0.000 0.846 201 V CB 1.772 33.675 31.823 0.133 0.000 1.031 201 V HN 0.229 nan 8.190 nan 0.000 0.441 202 S N 3.851 119.590 115.700 0.065 0.000 2.474 202 S HA 0.720 5.190 4.470 -0.001 0.000 0.276 202 S C 0.366 174.947 174.600 -0.031 0.000 1.227 202 S CA 0.099 58.315 58.200 0.025 0.000 1.050 202 S CB 0.679 63.964 63.200 0.141 0.000 0.939 202 S HN 1.021 nan 8.310 nan 0.000 0.490 203 A N 4.276 127.025 122.820 -0.118 0.000 2.282 203 A HA 0.825 5.145 4.320 -0.001 0.000 0.319 203 A C -0.580 176.881 177.584 -0.206 0.000 1.121 203 A CA -0.629 51.343 52.037 -0.108 0.000 0.836 203 A CB 1.240 20.162 19.000 -0.130 0.000 1.146 203 A HN 0.813 nan 8.150 nan 0.000 0.494 204 V N 1.453 121.314 119.914 -0.089 0.000 2.888 204 V HA 0.440 4.560 4.120 -0.001 0.000 0.309 204 V C -0.941 175.214 176.094 0.101 0.000 1.114 204 V CA -0.443 61.855 62.300 -0.004 0.000 0.940 204 V CB 2.278 34.116 31.823 0.025 0.000 1.021 204 V HN 0.750 nan 8.190 nan 0.000 0.426 205 V N 6.524 126.548 119.914 0.184 0.000 2.394 205 V HA 0.517 4.636 4.120 -0.001 0.000 0.282 205 V C -0.081 176.215 176.094 0.336 0.000 1.031 205 V CA -0.403 62.035 62.300 0.230 0.000 0.881 205 V CB 1.608 33.572 31.823 0.235 0.000 0.982 205 V HN 0.685 nan 8.190 nan 0.000 0.451 206 I N 6.318 127.047 120.570 0.264 0.000 2.362 206 I HA 0.561 4.731 4.170 -0.001 0.000 0.289 206 I C -0.118 176.121 176.117 0.204 0.000 0.994 206 I CA -0.617 60.844 61.300 0.269 0.000 1.158 206 I CB 0.710 38.820 38.000 0.184 0.000 1.315 206 I HN 0.629 nan 8.210 nan 0.000 0.451 207 R N 7.676 128.327 120.500 0.251 0.000 2.343 207 R HA 0.378 4.718 4.340 -0.001 0.000 0.320 207 R C -2.170 174.253 176.300 0.206 0.000 0.956 207 R CA -0.479 55.726 56.100 0.175 0.000 0.836 207 R CB 1.286 31.692 30.300 0.177 0.000 1.151 207 R HN 0.647 nan 8.270 nan 0.000 0.450 208 F N 3.090 123.034 119.950 -0.010 0.000 2.520 208 F HA 0.308 4.834 4.527 -0.001 0.000 0.322 208 F C -0.897 174.893 175.800 -0.016 0.000 1.103 208 F CA -0.577 57.419 58.000 -0.007 0.000 0.926 208 F CB 2.045 41.020 39.000 -0.042 0.000 1.154 208 F HN 0.506 nan 8.300 nan 0.000 0.453 209 Q N 5.560 125.017 119.800 -0.572 0.000 2.325 209 Q HA 0.263 4.602 4.340 -0.001 0.000 0.270 209 Q C -0.902 174.713 176.000 -0.643 0.000 1.020 209 Q CA -0.792 54.782 55.803 -0.382 0.000 0.785 209 Q CB 1.604 30.215 28.738 -0.212 0.000 1.259 209 Q HN 0.707 nan 8.270 nan 0.000 0.452 210 K N 2.788 123.036 120.400 -0.254 0.000 2.715 210 K HA 0.127 4.447 4.320 -0.001 0.000 0.248 210 K C -1.456 175.084 176.600 -0.100 0.000 1.276 210 K CA 0.247 56.475 56.287 -0.099 0.000 1.209 210 K CB -0.409 32.175 32.500 0.139 0.000 1.509 210 K HN 0.630 nan 8.250 nan 0.000 0.261 211 S N -0.450 115.145 115.700 -0.174 0.000 2.581 211 S HA 0.539 5.009 4.470 -0.001 0.000 0.306 211 S C -0.305 174.230 174.600 -0.108 0.000 1.080 211 S CA -0.529 57.612 58.200 -0.098 0.000 0.925 211 S CB 0.933 64.096 63.200 -0.061 0.000 1.128 211 S HN 0.642 nan 8.310 nan 0.000 0.451 212 G N 1.965 110.723 108.800 -0.071 0.000 2.466 212 G HA2 0.362 4.321 3.960 -0.001 0.000 0.316 212 G HA3 0.362 4.321 3.960 -0.001 0.000 0.316 212 G C -1.005 173.870 174.900 -0.041 0.000 1.270 212 G CA 0.142 45.212 45.100 -0.051 0.000 0.982 212 G HN 1.907 nan 8.290 nan 0.000 0.506 213 K N -1.152 119.242 120.400 -0.011 0.000 2.579 213 K HA 0.871 5.190 4.320 -0.001 0.000 0.284 213 K C 0.112 176.751 176.600 0.064 0.000 0.990 213 K CA 0.639 56.949 56.287 0.038 0.000 0.880 213 K CB 1.671 34.201 32.500 0.050 0.000 1.488 213 K HN 2.752 nan 8.250 nan 0.000 0.425 214 G N 0.460 109.353 108.800 0.154 0.000 2.354 214 G HA2 0.274 4.233 3.960 -0.001 0.000 0.582 214 G HA3 0.274 4.233 3.960 -0.001 0.000 0.582 214 G C -2.295 172.736 174.900 0.219 0.000 1.316 214 G CA -0.528 44.670 45.100 0.164 0.000 0.995 214 G HN 0.807 nan 8.290 nan 0.000 0.573 215 L N 0.155 121.460 121.223 0.136 0.000 2.526 215 L HA 0.741 5.080 4.340 -0.001 0.000 0.263 215 L C -0.808 176.063 176.870 0.002 0.000 0.943 215 L CA -0.616 54.220 54.840 -0.006 0.000 0.859 215 L CB 1.872 43.743 42.059 -0.312 0.000 1.313 215 L HN 0.917 nan 8.230 nan 0.000 0.406 216 S N 5.041 120.733 115.700 -0.014 0.000 2.519 216 S HA 0.610 5.080 4.470 -0.001 0.000 0.309 216 S C -0.802 173.751 174.600 -0.078 0.000 1.100 216 S CA -0.491 57.660 58.200 -0.081 0.000 1.059 216 S CB 2.126 65.332 63.200 0.010 0.000 1.008 216 S HN 0.480 nan 8.310 nan 0.000 0.478 217 L N 3.660 124.785 121.223 -0.164 0.000 2.282 217 L HA 0.723 5.063 4.340 -0.001 0.000 0.288 217 L C -1.822 175.015 176.870 -0.055 0.000 1.033 217 L CA -0.242 54.526 54.840 -0.121 0.000 0.807 217 L CB 0.281 42.195 42.059 -0.241 0.000 1.209 217 L HN 0.717 nan 8.230 nan 0.000 0.423 218 W N 3.479 124.758 121.300 -0.035 0.000 2.761 218 W HA 0.509 5.169 4.660 -0.001 0.000 0.340 218 W C -0.252 176.476 176.519 0.349 0.000 1.072 218 W CA -0.482 56.943 57.345 0.134 0.000 1.215 218 W CB 1.239 30.661 29.460 -0.063 0.000 1.420 218 W HN 0.423 nan 8.180 nan 0.000 0.519 219 D N 0.133 120.933 120.400 0.667 0.000 2.384 219 D HA 0.651 5.291 4.640 -0.001 0.000 0.250 219 D C -0.625 175.951 176.300 0.460 0.000 1.029 219 D CA -0.190 54.121 54.000 0.517 0.000 0.990 219 D CB 1.795 42.878 40.800 0.472 0.000 1.175 219 D HN 0.317 nan 8.370 nan 0.000 0.532 220 T N -1.604 113.146 114.554 0.327 0.000 2.903 220 T HA 0.503 4.853 4.350 -0.001 0.000 0.299 220 T C -0.854 173.978 174.700 0.219 0.000 1.093 220 T CA -0.970 61.272 62.100 0.237 0.000 1.002 220 T CB 1.597 70.487 68.868 0.037 0.000 1.127 220 T HN 0.291 nan 8.240 nan 0.000 0.488 221 Q N 1.079 120.999 119.800 0.200 0.000 2.333 221 Q HA 0.437 4.776 4.340 -0.001 0.000 0.268 221 Q C -1.024 175.028 176.000 0.087 0.000 1.007 221 Q CA -0.598 55.289 55.803 0.139 0.000 0.810 221 Q CB 1.737 30.539 28.738 0.107 0.000 1.264 221 Q HN 0.792 nan 8.270 nan 0.000 0.452 222 E N 2.155 122.369 120.200 0.024 0.000 2.283 222 E HA 0.383 4.732 4.350 -0.001 0.000 0.278 222 E C -1.328 175.141 176.600 -0.217 0.000 1.027 222 E CA -0.041 56.197 56.400 -0.271 0.000 0.843 222 E CB 0.980 30.538 29.700 -0.237 0.000 1.062 222 E HN 0.604 nan 8.360 nan 0.000 0.401 223 S N 2.514 118.040 115.700 -0.291 0.000 2.720 223 S HA 0.335 4.805 4.470 -0.001 0.000 0.287 223 S C 0.321 174.808 174.600 -0.188 0.000 1.168 223 S CA -0.820 57.276 58.200 -0.174 0.000 0.832 223 S CB 0.910 64.046 63.200 -0.107 0.000 1.166 223 S HN 0.419 nan 8.310 nan 0.000 0.493 224 E N 1.226 121.353 120.200 -0.121 0.000 2.267 224 E HA -0.069 4.281 4.350 -0.001 0.000 0.197 224 E C 1.696 178.231 176.600 -0.108 0.000 0.998 224 E CA 1.669 58.007 56.400 -0.104 0.000 0.830 224 E CB -0.285 29.374 29.700 -0.068 0.000 0.751 224 E HN 0.677 nan 8.360 nan 0.000 0.491 225 S N -1.560 114.075 115.700 -0.108 0.000 2.548 225 S HA 0.438 4.908 4.470 -0.001 0.000 0.215 225 S C 1.105 175.634 174.600 -0.119 0.000 0.976 225 S CA -0.003 58.145 58.200 -0.087 0.000 0.908 225 S CB 0.593 63.762 63.200 -0.051 0.000 0.781 225 S HN 0.378 nan 8.310 nan 0.000 0.519 226 G N 1.058 109.715 108.800 -0.237 0.000 2.301 226 G HA2 0.072 4.031 3.960 -0.001 0.000 0.194 226 G HA3 0.072 4.031 3.960 -0.001 0.000 0.194 226 G C -1.241 173.318 174.900 -0.569 0.000 1.266 226 G CA -0.900 43.976 45.100 -0.373 0.000 1.210 226 G HN 0.253 nan 8.290 nan 0.000 0.524 227 F N 1.344 121.219 119.950 -0.125 0.000 2.443 227 F HA 0.687 5.214 4.527 -0.001 0.000 0.335 227 F C 0.663 176.393 175.800 -0.117 0.000 1.104 227 F CA -0.383 57.473 58.000 -0.239 0.000 1.013 227 F CB 2.567 41.178 39.000 -0.648 0.000 1.136 227 F HN 0.343 nan 8.300 nan 0.000 0.470 228 T N 4.255 118.884 114.554 0.125 0.000 2.786 228 T HA 0.404 4.753 4.350 -0.001 0.000 0.283 228 T C -2.736 172.103 174.700 0.232 0.000 0.992 228 T CA -1.629 60.571 62.100 0.167 0.000 0.954 228 T CB 1.627 70.571 68.868 0.126 0.000 0.934 228 T HN 0.139 nan 8.240 nan 0.000 0.440 229 P HA 0.471 nan 4.420 nan 0.000 0.279 229 P C -0.823 176.796 177.300 0.532 0.000 1.239 229 P CA -0.421 62.968 63.100 0.481 0.000 0.789 229 P CB 0.551 32.517 31.700 0.444 0.000 0.933 230 I N 2.979 123.919 120.570 0.616 0.000 2.497 230 I HA 0.182 4.351 4.170 -0.001 0.000 0.284 230 I C -0.434 175.946 176.117 0.437 0.000 1.060 230 I CA -1.112 60.459 61.300 0.452 0.000 1.071 230 I CB 1.642 39.835 38.000 0.321 0.000 1.216 230 I HN 0.144 nan 8.210 nan 0.000 0.442 231 L N 6.842 128.144 121.223 0.131 0.000 2.513 231 L HA -0.010 4.330 4.340 -0.001 0.000 0.272 231 L C 0.457 177.246 176.870 -0.135 0.000 1.187 231 L CA 0.929 55.499 54.840 -0.450 0.000 0.895 231 L CB 0.275 41.824 42.059 -0.850 0.000 1.147 231 L HN 0.720 nan 8.230 nan 0.000 0.483 232 W N 5.830 126.984 121.300 -0.244 0.000 2.726 232 W HA 0.453 5.113 4.660 -0.001 0.000 0.285 232 W C -0.171 176.230 176.519 -0.197 0.000 1.110 232 W CA 0.817 58.108 57.345 -0.089 0.000 1.579 232 W CB 0.375 29.908 29.460 0.121 0.000 1.118 232 W HN 0.640 nan 8.180 nan 0.000 0.556 233 A N 0.690 123.510 122.820 -0.001 0.000 2.605 233 A HA 0.496 4.816 4.320 -0.001 0.000 0.294 233 A C -1.595 175.753 177.584 -0.393 0.000 1.062 233 A CA -0.616 51.289 52.037 -0.220 0.000 0.682 233 A CB 1.336 20.272 19.000 -0.107 0.000 1.278 233 A HN 0.146 nan 8.150 nan 0.000 0.410 234 E N -0.064 119.815 120.200 -0.536 0.000 2.212 234 E HA 0.548 4.898 4.350 -0.001 0.000 0.268 234 E C -1.958 174.243 176.600 -0.665 0.000 0.902 234 E CA -0.378 55.744 56.400 -0.463 0.000 0.779 234 E CB 2.018 31.543 29.700 -0.291 0.000 1.172 234 E HN 0.521 nan 8.360 nan 0.000 0.409 235 Y N 1.762 122.019 120.300 -0.073 0.000 2.749 235 Y HA 0.232 4.782 4.550 -0.001 0.000 0.343 235 Y C -2.001 173.903 175.900 0.007 0.000 1.015 235 Y CA -2.125 55.977 58.100 0.003 0.000 1.270 235 Y CB 1.172 39.656 38.460 0.041 0.000 1.097 235 Y HN 0.483 nan 8.280 nan 0.000 0.571 236 P HA -0.114 nan 4.420 nan 0.000 0.220 236 P C 0.129 177.309 177.300 -0.200 0.000 1.148 236 P CA 1.647 64.617 63.100 -0.216 0.000 0.803 236 P CB 0.177 31.589 31.700 -0.481 0.000 0.782 237 H N -3.953 115.237 119.070 0.200 0.000 2.488 237 H HA 0.177 4.732 4.556 -0.001 0.000 0.294 237 H C -0.119 175.347 175.328 0.229 0.000 1.088 237 H CA -0.907 55.245 56.048 0.173 0.000 1.086 237 H CB -0.751 29.087 29.762 0.125 0.000 1.569 237 H HN 0.122 nan 8.280 nan 0.000 0.548 238 W N 2.554 123.952 121.300 0.164 0.000 2.264 238 W HA 0.054 4.714 4.660 -0.001 0.000 0.331 238 W C 0.007 176.591 176.519 0.109 0.000 1.364 238 W CA 0.084 57.505 57.345 0.127 0.000 1.253 238 W CB 0.567 30.097 29.460 0.116 0.000 1.215 238 W HN 0.263 nan 8.180 nan 0.000 0.561 239 E N 3.656 123.534 120.200 -0.537 0.000 3.191 239 E HA 0.265 4.614 4.350 -0.001 0.000 0.192 239 E C 0.921 177.074 176.600 -0.744 0.000 0.972 239 E CA 0.368 56.455 56.400 -0.522 0.000 1.266 239 E CB 0.533 30.117 29.700 -0.194 0.000 1.076 239 E HN 0.821 nan 8.360 nan 0.000 0.462 240 G N 1.412 109.302 108.800 -1.517 0.000 2.184 240 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.206 240 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.206 240 G C 0.064 174.847 174.900 -0.194 0.000 0.995 240 G CA -0.471 44.138 45.100 -0.818 0.000 0.651 240 G HN 0.236 nan 8.290 nan 0.000 0.511 241 E N 0.440 120.570 120.200 -0.116 0.000 2.418 241 E HA 0.468 4.818 4.350 -0.001 0.000 0.261 241 E C 1.284 178.097 176.600 0.354 0.000 1.070 241 E CA -0.237 56.264 56.400 0.169 0.000 0.931 241 E CB 0.786 30.575 29.700 0.147 0.000 0.954 241 E HN 0.439 nan 8.360 nan 0.000 0.439 242 I N 2.040 122.731 120.570 0.202 0.000 2.993 242 I HA -0.166 4.004 4.170 -0.001 0.000 0.301 242 I C 0.225 176.377 176.117 0.058 0.000 1.229 242 I CA 0.828 62.221 61.300 0.155 0.000 1.435 242 I CB 0.083 38.175 38.000 0.154 0.000 1.328 242 I HN 0.315 nan 8.210 nan 0.000 0.584 243 I N 6.886 127.419 120.570 -0.062 0.000 2.354 243 I HA 0.420 4.590 4.170 -0.001 0.000 0.292 243 I C 0.009 176.020 176.117 -0.177 0.000 0.989 243 I CA -0.401 60.733 61.300 -0.276 0.000 1.188 243 I CB 0.906 38.607 38.000 -0.497 0.000 1.342 243 I HN 0.563 nan 8.210 nan 0.000 0.457 244 R N 4.597 124.941 120.500 -0.260 0.000 2.808 244 R HA 0.501 4.840 4.340 -0.001 0.000 0.272 244 R C -1.452 174.623 176.300 -0.375 0.000 0.995 244 R CA -0.875 55.087 56.100 -0.229 0.000 0.917 244 R CB 1.919 32.048 30.300 -0.286 0.000 1.217 244 R HN 0.288 nan 8.270 nan 0.000 0.471 245 F N 1.945 121.696 119.950 -0.332 0.000 2.406 245 F HA 0.214 4.741 4.527 -0.001 0.000 0.358 245 F C 0.586 176.317 175.800 -0.115 0.000 1.161 245 F CA -0.072 57.640 58.000 -0.480 0.000 1.185 245 F CB 0.504 38.950 39.000 -0.924 0.000 1.421 245 F HN 0.233 nan 8.300 nan 0.000 0.576 246 E N 1.217 121.573 120.200 0.260 0.000 2.314 246 E HA 0.567 4.916 4.350 -0.001 0.000 0.262 246 E C 0.152 176.991 176.600 0.398 0.000 1.093 246 E CA -0.413 56.138 56.400 0.251 0.000 0.908 246 E CB 1.419 31.241 29.700 0.204 0.000 1.091 246 E HN 0.538 nan 8.360 nan 0.000 0.425 247 T N -2.055 112.625 114.554 0.209 0.000 2.647 247 T HA 0.171 4.521 4.350 -0.001 0.000 0.295 247 T C 0.647 175.390 174.700 0.071 0.000 1.126 247 T CA -0.811 61.364 62.100 0.126 0.000 1.040 247 T CB 1.132 70.081 68.868 0.135 0.000 1.472 247 T HN 0.350 nan 8.240 nan 0.000 0.500 248 E N 0.415 120.632 120.200 0.029 0.000 2.072 248 E HA -0.047 4.303 4.350 -0.001 0.000 0.190 248 E C 1.879 178.514 176.600 0.057 0.000 0.982 248 E CA 1.702 58.119 56.400 0.028 0.000 0.803 248 E CB -0.264 29.436 29.700 0.000 0.000 0.755 248 E HN 0.709 nan 8.360 nan 0.000 0.453 249 E N -0.609 119.632 120.200 0.068 0.000 2.051 249 E HA -0.167 4.183 4.350 -0.001 0.000 0.192 249 E C 2.109 178.799 176.600 0.150 0.000 0.991 249 E CA 1.537 57.994 56.400 0.096 0.000 0.799 249 E CB -0.233 29.524 29.700 0.095 0.000 0.748 249 E HN 0.213 nan 8.360 nan 0.000 0.449 250 T N 0.786 115.435 114.554 0.159 0.000 2.635 250 T HA -0.190 4.160 4.350 -0.001 0.000 0.267 250 T C 1.869 176.707 174.700 0.231 0.000 1.040 250 T CA 1.426 63.654 62.100 0.215 0.000 1.156 250 T CB -0.148 68.751 68.868 0.052 0.000 0.863 250 T HN 0.111 nan 8.240 nan 0.000 0.430 251 R N 0.447 121.033 120.500 0.143 0.000 2.096 251 R HA -0.037 4.302 4.340 -0.001 0.000 0.235 251 R C 2.532 178.893 176.300 0.100 0.000 1.127 251 R CA 0.937 57.107 56.100 0.117 0.000 0.968 251 R CB -0.025 30.327 30.300 0.087 0.000 0.861 251 R HN 0.209 nan 8.270 nan 0.000 0.440 252 K N 0.748 121.202 120.400 0.089 0.000 2.001 252 K HA -0.127 4.192 4.320 -0.001 0.000 0.208 252 K C 2.019 178.660 176.600 0.068 0.000 1.048 252 K CA 0.912 57.238 56.287 0.065 0.000 0.932 252 K CB -0.759 31.773 32.500 0.054 0.000 0.715 252 K HN 0.076 nan 8.250 nan 0.000 0.437 253 L N 2.262 123.539 121.223 0.091 0.000 2.013 253 L HA -0.193 4.146 4.340 -0.001 0.000 0.212 253 L C 1.988 178.887 176.870 0.049 0.000 1.073 253 L CA 1.832 56.709 54.840 0.061 0.000 0.753 253 L CB -0.408 41.651 42.059 0.000 0.000 0.890 253 L HN 0.262 nan 8.230 nan 0.000 0.432 254 E N -0.983 119.273 120.200 0.093 0.000 2.150 254 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 254 E C 2.150 178.795 176.600 0.075 0.000 0.985 254 E CA 0.814 57.275 56.400 0.101 0.000 0.814 254 E CB 0.005 29.801 29.700 0.159 0.000 0.752 254 E HN 0.421 nan 8.360 nan 0.000 0.466 255 I N 1.131 121.739 120.570 0.064 0.000 2.233 255 I HA -0.138 4.032 4.170 -0.001 0.000 0.243 255 I C 1.935 178.065 176.117 0.022 0.000 1.093 255 I CA 1.020 62.346 61.300 0.043 0.000 1.380 255 I CB -0.886 37.138 38.000 0.039 0.000 1.067 255 I HN -0.035 nan 8.210 nan 0.000 0.413 256 S N 0.768 116.475 115.700 0.011 0.000 3.456 256 S HA 0.524 4.993 4.470 -0.001 0.000 0.229 256 S C 0.373 174.948 174.600 -0.042 0.000 1.416 256 S CA -0.099 58.088 58.200 -0.021 0.000 1.197 256 S CB -0.698 62.482 63.200 -0.032 0.000 1.201 256 S HN 0.476 nan 8.310 nan 0.000 0.479 257 G N 0.699 109.489 108.800 -0.017 0.000 2.368 257 G HA2 0.452 4.411 3.960 -0.001 0.000 0.293 257 G HA3 0.452 4.411 3.960 -0.001 0.000 0.293 257 G C -1.501 173.415 174.900 0.027 0.000 1.467 257 G CA -1.000 44.088 45.100 -0.020 0.000 0.804 257 G HN 0.359 nan 8.290 nan 0.000 0.535 258 M N 0.965 120.590 119.600 0.042 0.000 2.363 258 M HA 0.394 4.873 4.480 -0.001 0.000 0.343 258 M C -2.403 173.961 176.300 0.106 0.000 1.165 258 M CA -1.833 53.513 55.300 0.076 0.000 1.046 258 M CB 2.505 35.156 32.600 0.085 0.000 1.648 258 M HN 0.157 nan 8.290 nan 0.000 0.452 259 P HA -0.021 nan 4.420 nan 0.000 0.268 259 P C 0.293 177.670 177.300 0.128 0.000 1.204 259 P CA -0.212 62.953 63.100 0.109 0.000 0.768 259 P CB 0.499 32.251 31.700 0.086 0.000 0.842 260 L N 4.435 125.744 121.223 0.144 0.000 2.127 260 L HA -0.077 4.263 4.340 -0.001 0.000 0.211 260 L C 2.119 179.101 176.870 0.186 0.000 1.089 260 L CA 2.153 57.115 54.840 0.203 0.000 0.757 260 L CB -1.492 40.641 42.059 0.123 0.000 0.899 260 L HN 0.530 nan 8.230 nan 0.000 0.434 261 G N -1.859 106.993 108.800 0.087 0.000 2.625 261 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.214 261 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.214 261 G C 1.065 175.988 174.900 0.038 0.000 1.132 261 G CA 0.721 45.847 45.100 0.044 0.000 0.782 261 G HN 0.384 nan 8.290 nan 0.000 0.538 262 D N -0.409 120.032 120.400 0.068 0.000 2.355 262 D HA 0.065 4.705 4.640 -0.001 0.000 0.206 262 D C 2.113 178.448 176.300 0.059 0.000 1.010 262 D CA 0.039 54.088 54.000 0.080 0.000 0.875 262 D CB 0.344 41.230 40.800 0.142 0.000 0.966 262 D HN 0.127 nan 8.370 nan 0.000 0.512 263 L N -0.779 120.411 121.223 -0.055 0.000 2.463 263 L HA 0.264 4.604 4.340 -0.001 0.000 0.219 263 L C 0.067 176.566 176.870 -0.618 0.000 1.088 263 L CA 0.648 55.248 54.840 -0.400 0.000 0.849 263 L CB -0.566 41.191 42.059 -0.503 0.000 1.012 263 L HN -0.118 nan 8.230 nan 0.000 0.468 264 F N -1.717 118.162 119.950 -0.118 0.000 2.603 264 F HA 0.445 4.972 4.527 -0.001 0.000 0.317 264 F C 0.546 176.213 175.800 -0.223 0.000 1.066 264 F CA -0.935 56.983 58.000 -0.136 0.000 0.941 264 F CB 1.111 40.074 39.000 -0.063 0.000 1.291 264 F HN -0.141 nan 8.300 nan 0.000 0.472 265 H N 2.809 121.972 119.070 0.155 0.000 2.556 265 H HA 0.421 4.977 4.556 -0.001 0.000 0.310 265 H C -0.410 174.881 175.328 -0.063 0.000 1.057 265 H CA -0.205 55.854 56.048 0.018 0.000 1.264 265 H CB 1.260 31.012 29.762 -0.017 0.000 1.404 265 H HN 0.373 nan 8.280 nan 0.000 0.462 266 I N 5.466 126.024 120.570 -0.019 0.000 2.291 266 I HA 0.158 4.328 4.170 -0.001 0.000 0.292 266 I C 0.614 176.579 176.117 -0.252 0.000 1.064 266 I CA -0.272 60.913 61.300 -0.192 0.000 1.269 266 I CB 0.159 37.979 38.000 -0.300 0.000 1.418 266 I HN 0.259 nan 8.210 nan 0.000 0.485 267 R N 5.251 125.549 120.500 -0.337 0.000 2.674 267 R HA 0.632 4.971 4.340 -0.001 0.000 0.266 267 R C -1.043 175.074 176.300 -0.304 0.000 1.016 267 R CA -0.795 55.092 56.100 -0.354 0.000 1.062 267 R CB 1.597 31.428 30.300 -0.782 0.000 1.142 267 R HN 0.241 nan 8.270 nan 0.000 0.517 268 F N -0.212 119.821 119.950 0.139 0.000 2.507 268 F HA 0.514 5.041 4.527 -0.001 0.000 0.327 268 F C 0.720 176.768 175.800 0.413 0.000 1.068 268 F CA -0.725 57.441 58.000 0.276 0.000 0.965 268 F CB 1.560 40.674 39.000 0.191 0.000 1.192 268 F HN 0.551 nan 8.300 nan 0.000 0.476 269 A N 1.196 124.436 122.820 0.701 0.000 2.287 269 A HA 0.761 5.081 4.320 -0.001 0.000 0.273 269 A C -0.228 177.642 177.584 0.476 0.000 1.091 269 A CA -0.192 52.221 52.037 0.626 0.000 0.817 269 A CB 0.061 19.508 19.000 0.744 0.000 1.069 269 A HN 0.929 nan 8.150 nan 0.000 0.492 270 A N 0.699 123.796 122.820 0.463 0.000 2.322 270 A HA 0.607 4.927 4.320 -0.001 0.000 0.269 270 A C 0.463 178.343 177.584 0.493 0.000 1.094 270 A CA -0.448 51.771 52.037 0.303 0.000 0.807 270 A CB 0.243 19.234 19.000 -0.014 0.000 1.047 270 A HN 0.742 nan 8.150 nan 0.000 0.487 271 R N 0.656 121.358 120.500 0.336 0.000 2.674 271 R HA 0.399 4.739 4.340 -0.001 0.000 0.266 271 R C 1.463 178.004 176.300 0.402 0.000 1.016 271 R CA -0.263 56.037 56.100 0.333 0.000 1.062 271 R CB 1.019 31.435 30.300 0.193 0.000 1.142 271 R HN 0.873 nan 8.270 nan 0.000 0.517 272 S N 2.482 118.355 115.700 0.290 0.000 2.406 272 S HA -0.188 4.282 4.470 -0.001 0.000 0.242 272 S C -0.897 173.847 174.600 0.239 0.000 1.079 272 S CA 2.257 60.600 58.200 0.237 0.000 1.133 272 S CB -0.877 62.387 63.200 0.107 0.000 1.005 272 S HN 0.596 nan 8.310 nan 0.000 0.443 273 P HA -0.175 nan 4.420 nan 0.000 0.216 273 P C 1.109 178.485 177.300 0.127 0.000 1.157 273 P CA 1.432 64.607 63.100 0.124 0.000 0.880 273 P CB -0.138 31.616 31.700 0.090 0.000 0.791 274 E N -0.940 119.331 120.200 0.119 0.000 2.058 274 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 274 E C 2.105 178.714 176.600 0.015 0.000 0.997 274 E CA 1.126 57.541 56.400 0.026 0.000 0.801 274 E CB -0.594 29.067 29.700 -0.064 0.000 0.746 274 E HN 0.262 nan 8.360 nan 0.000 0.450 275 F N 1.174 121.162 119.950 0.062 0.000 2.146 275 F HA -0.092 4.435 4.527 -0.001 0.000 0.298 275 F C 2.154 178.006 175.800 0.086 0.000 1.096 275 F CA 1.069 59.104 58.000 0.059 0.000 1.275 275 F CB -0.028 38.988 39.000 0.027 0.000 1.008 275 F HN -0.178 nan 8.300 nan 0.000 0.480 276 K N -0.130 120.427 120.400 0.261 0.000 2.515 276 K HA -0.125 4.194 4.320 -0.001 0.000 0.196 276 K C 1.610 178.287 176.600 0.128 0.000 1.038 276 K CA 0.745 57.133 56.287 0.168 0.000 0.967 276 K CB -0.048 32.529 32.500 0.128 0.000 0.780 276 K HN 0.139 nan 8.250 nan 0.000 0.483 277 K N -0.151 120.325 120.400 0.127 0.000 2.353 277 K HA 0.017 4.337 4.320 -0.001 0.000 0.195 277 K C -0.089 176.572 176.600 0.102 0.000 1.031 277 K CA -0.057 56.284 56.287 0.089 0.000 1.079 277 K CB 0.422 32.963 32.500 0.067 0.000 0.857 277 K HN 0.115 nan 8.250 nan 0.000 0.535 278 H N 1.032 120.116 119.070 0.023 0.000 2.800 278 H HA 0.077 4.633 4.556 -0.001 0.000 0.291 278 H C -2.096 173.247 175.328 0.026 0.000 1.076 278 H CA -1.762 54.290 56.048 0.007 0.000 1.452 278 H CB 1.604 31.359 29.762 -0.013 0.000 1.461 278 H HN -0.040 nan 8.280 nan 0.000 0.488 279 P HA -0.143 nan 4.420 nan 0.000 0.222 279 P C 0.730 177.934 177.300 -0.161 0.000 1.142 279 P CA 1.390 64.369 63.100 -0.201 0.000 0.788 279 P CB 0.272 31.837 31.700 -0.225 0.000 0.767 280 A N -1.554 121.130 122.820 -0.227 0.000 2.195 280 A HA 0.109 4.428 4.320 -0.001 0.000 0.210 280 A C 0.834 178.501 177.584 0.138 0.000 1.165 280 A CA 0.153 52.191 52.037 0.001 0.000 0.806 280 A CB -0.328 18.717 19.000 0.076 0.000 0.847 280 A HN -0.011 nan 8.150 nan 0.000 0.482 281 V N 2.751 122.783 119.914 0.198 0.000 2.508 281 V HA 0.266 4.385 4.120 -0.001 0.000 0.281 281 V C 0.003 176.185 176.094 0.147 0.000 1.041 281 V CA -0.279 62.145 62.300 0.208 0.000 1.016 281 V CB 0.540 32.520 31.823 0.263 0.000 0.984 281 V HN 0.394 nan 8.190 nan 0.000 0.478 282 R N 3.715 124.312 120.500 0.162 0.000 2.664 282 R HA 0.467 4.807 4.340 -0.001 0.000 0.286 282 R C 0.354 176.776 176.300 0.202 0.000 0.967 282 R CA -0.778 55.401 56.100 0.131 0.000 0.933 282 R CB 1.441 31.783 30.300 0.070 0.000 1.146 282 R HN 0.559 nan 8.270 nan 0.000 0.468 283 K N 0.674 121.157 120.400 0.138 0.000 2.393 283 K HA 0.109 4.429 4.320 -0.001 0.000 0.193 283 K C -0.119 176.573 176.600 0.153 0.000 1.026 283 K CA 0.637 57.026 56.287 0.171 0.000 1.064 283 K CB 0.530 33.087 32.500 0.096 0.000 0.833 283 K HN 0.472 nan 8.250 nan 0.000 0.521 284 E N 0.666 120.849 120.200 -0.029 0.000 2.343 284 E HA 0.259 4.608 4.350 -0.001 0.000 0.270 284 E C -2.618 173.497 176.600 -0.807 0.000 0.895 284 E CA -2.469 53.756 56.400 -0.292 0.000 0.767 284 E CB 2.040 31.627 29.700 -0.188 0.000 1.248 284 E HN -0.142 nan 8.360 nan 0.000 0.440 285 P HA 0.285 nan 4.420 nan 0.000 0.282 285 P C -0.281 176.609 177.300 -0.684 0.000 1.286 285 P CA -0.105 62.011 63.100 -1.640 0.000 0.777 285 P CB 0.661 31.312 31.700 -1.749 0.000 1.184 286 G N -1.543 106.970 108.800 -0.479 0.000 2.340 286 G HA2 0.352 4.312 3.960 -0.001 0.000 0.298 286 G HA3 0.352 4.312 3.960 -0.001 0.000 0.298 286 G C -3.312 171.507 174.900 -0.134 0.000 1.498 286 G CA -0.830 44.127 45.100 -0.237 0.000 0.847 286 G HN 0.430 nan 8.290 nan 0.000 0.594 287 P HA 0.398 nan 4.420 nan 0.000 0.271 287 P C 1.062 178.349 177.300 -0.022 0.000 1.216 287 P CA 1.408 64.484 63.100 -0.039 0.000 0.771 287 P CB 1.291 32.971 31.700 -0.033 0.000 0.864 288 G N 2.007 110.806 108.800 -0.002 0.000 2.225 288 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.254 288 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.254 288 G C -0.039 174.867 174.900 0.009 0.000 0.988 288 G CA -0.165 44.936 45.100 0.001 0.000 0.625 288 G HN 0.489 nan 8.290 nan 0.000 0.527 289 L N 0.837 122.077 121.223 0.029 0.000 2.312 289 L HA 0.700 5.039 4.340 -0.001 0.000 0.281 289 L C 0.292 177.255 176.870 0.155 0.000 1.070 289 L CA -0.854 54.040 54.840 0.089 0.000 0.805 289 L CB 1.746 43.862 42.059 0.096 0.000 1.174 289 L HN -0.012 nan 8.230 nan 0.000 0.434 290 V N 5.166 125.121 119.914 0.068 0.000 2.513 290 V HA 0.471 4.591 4.120 -0.001 0.000 0.299 290 V C -2.019 174.005 176.094 -0.117 0.000 1.035 290 V CA -1.902 60.336 62.300 -0.103 0.000 0.889 290 V CB 2.715 34.240 31.823 -0.498 0.000 0.988 290 V HN 0.589 nan 8.190 nan 0.000 0.440 291 P HA 0.116 nan 4.420 nan 0.000 0.275 291 P C -0.574 176.461 177.300 -0.441 0.000 1.227 291 P CA 0.052 62.802 63.100 -0.584 0.000 0.781 291 P CB 1.073 32.362 31.700 -0.686 0.000 0.906 292 V N 5.163 124.771 119.914 -0.511 0.000 2.405 292 V HA 0.050 4.170 4.120 -0.001 0.000 0.264 292 V C 1.010 176.794 176.094 -0.517 0.000 1.048 292 V CA -0.103 61.890 62.300 -0.512 0.000 0.966 292 V CB -0.249 31.192 31.823 -0.638 0.000 1.015 292 V HN 0.378 nan 8.190 nan 0.000 0.477 293 L N 5.474 126.340 121.223 -0.594 0.000 2.464 293 L HA 0.504 4.844 4.340 -0.001 0.000 0.264 293 L C 0.832 177.419 176.870 -0.472 0.000 1.199 293 L CA 0.166 54.568 54.840 -0.730 0.000 0.818 293 L CB 0.941 42.102 42.059 -1.497 0.000 1.102 293 L HN 0.813 nan 8.230 nan 0.000 0.473 294 T N -2.613 111.756 114.554 -0.308 0.000 2.716 294 T HA 0.362 4.712 4.350 -0.001 0.000 0.286 294 T C 0.935 175.649 174.700 0.023 0.000 1.052 294 T CA -0.151 61.913 62.100 -0.059 0.000 1.024 294 T CB 1.206 70.019 68.868 -0.092 0.000 1.349 294 T HN 0.591 nan 8.240 nan 0.000 0.525 295 G N -0.126 108.676 108.800 0.004 0.000 2.479 295 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.220 295 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.220 295 G C 1.351 176.166 174.900 -0.141 0.000 1.115 295 G CA 0.172 45.245 45.100 -0.044 0.000 0.757 295 G HN 0.747 nan 8.290 nan 0.000 0.560 296 R N -0.095 120.245 120.500 -0.267 0.000 2.307 296 R HA 0.065 4.405 4.340 -0.001 0.000 0.199 296 R C 1.408 177.524 176.300 -0.306 0.000 1.000 296 R CA 0.774 56.616 56.100 -0.429 0.000 1.023 296 R CB -0.130 29.585 30.300 -0.974 0.000 0.908 296 R HN 0.382 nan 8.270 nan 0.000 0.473 297 N N 0.240 118.820 118.700 -0.199 0.000 2.388 297 N HA -0.006 4.734 4.740 -0.001 0.000 0.176 297 N C -0.147 175.221 175.510 -0.236 0.000 1.062 297 N CA -0.050 52.871 53.050 -0.216 0.000 0.895 297 N CB 0.350 38.627 38.487 -0.350 0.000 1.018 297 N HN -0.016 nan 8.380 nan 0.000 0.456 298 L N 1.531 122.696 121.223 -0.097 0.000 2.281 298 L HA 0.309 4.648 4.340 -0.001 0.000 0.285 298 L C -0.501 176.182 176.870 -0.311 0.000 1.074 298 L CA 0.054 54.834 54.840 -0.099 0.000 0.817 298 L CB 0.335 42.391 42.059 -0.005 0.000 1.168 298 L HN -0.136 nan 8.230 nan 0.000 0.434 299 K N 4.908 125.007 120.400 -0.501 0.000 2.352 299 K HA 0.573 4.893 4.320 -0.001 0.000 0.240 299 K C -2.600 173.764 176.600 -0.394 0.000 1.017 299 K CA -2.214 53.688 56.287 -0.643 0.000 0.851 299 K CB 1.245 32.845 32.500 -1.500 0.000 1.261 299 K HN 0.267 nan 8.250 nan 0.000 0.451 300 P HA 0.118 nan 4.420 nan 0.000 0.271 300 P C 0.367 177.721 177.300 0.089 0.000 1.380 300 P CA 0.649 63.718 63.100 -0.051 0.000 0.992 300 P CB -0.028 31.673 31.700 0.002 0.000 1.230 301 G N 1.726 110.580 108.800 0.089 0.000 2.213 301 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.226 301 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.226 301 G C -0.364 174.753 174.900 0.361 0.000 0.992 301 G CA -0.269 44.963 45.100 0.221 0.000 0.632 301 G HN 0.518 nan 8.290 nan 0.000 0.511 302 W N -0.879 120.428 121.300 0.012 0.000 3.025 302 W HA 0.748 5.407 4.660 -0.001 0.000 0.343 302 W C -1.123 175.371 176.519 -0.042 0.000 1.246 302 W CA -1.259 56.091 57.345 0.009 0.000 1.178 302 W CB 0.840 30.309 29.460 0.015 0.000 1.463 302 W HN 0.425 nan 8.180 nan 0.000 0.578 303 V N 1.514 121.464 119.914 0.061 0.000 2.487 303 V HA 0.136 4.255 4.120 -0.001 0.000 0.298 303 V C -0.881 175.008 176.094 -0.342 0.000 1.028 303 V CA -0.271 61.844 62.300 -0.308 0.000 0.860 303 V CB 1.473 32.940 31.823 -0.593 0.000 0.991 303 V HN 0.523 nan 8.190 nan 0.000 0.427 304 D N 2.743 122.936 120.400 -0.345 0.000 2.441 304 D HA 0.265 4.905 4.640 -0.001 0.000 0.221 304 D C 0.394 176.551 176.300 -0.239 0.000 1.156 304 D CA -0.076 53.849 54.000 -0.125 0.000 0.896 304 D CB 0.473 41.227 40.800 -0.077 0.000 1.028 304 D HN 0.497 nan 8.370 nan 0.000 0.509 305 Y N 1.580 121.812 120.300 -0.114 0.000 2.571 305 Y HA -0.036 4.514 4.550 -0.001 0.000 0.294 305 Y C 1.912 177.766 175.900 -0.077 0.000 1.141 305 Y CA 0.364 58.319 58.100 -0.242 0.000 1.308 305 Y CB 0.115 38.315 38.460 -0.432 0.000 1.002 305 Y HN 0.394 nan 8.280 nan 0.000 0.551 306 E N 0.790 121.053 120.200 0.105 0.000 2.012 306 E HA -0.090 4.260 4.350 -0.001 0.000 0.192 306 E C 0.700 177.286 176.600 -0.024 0.000 0.977 306 E CA 0.329 56.778 56.400 0.081 0.000 0.832 306 E CB -0.669 29.088 29.700 0.095 0.000 0.790 306 E HN 0.169 nan 8.360 nan 0.000 0.466 307 K N 2.488 122.844 120.400 -0.074 0.000 2.491 307 K HA -0.067 4.252 4.320 -0.001 0.000 0.279 307 K C 0.271 176.609 176.600 -0.436 0.000 1.026 307 K CA 0.104 56.253 56.287 -0.230 0.000 1.070 307 K CB 0.172 32.535 32.500 -0.227 0.000 0.887 307 K HN 0.016 nan 8.250 nan 0.000 0.481 308 N N 3.135 121.542 118.700 -0.488 0.000 2.438 308 N HA 0.059 4.799 4.740 -0.001 0.000 0.282 308 N C -0.372 174.779 175.510 -0.599 0.000 1.037 308 N CA -0.206 52.498 53.050 -0.577 0.000 0.942 308 N CB 0.714 38.793 38.487 -0.679 0.000 1.136 308 N HN 0.651 nan 8.380 nan 0.000 0.481 309 H N 0.743 119.661 119.070 -0.252 0.000 3.058 309 H HA 0.122 4.677 4.556 -0.001 0.000 0.266 309 H C 0.883 176.110 175.328 -0.169 0.000 1.135 309 H CA 0.195 56.141 56.048 -0.172 0.000 1.174 309 H CB 0.721 30.389 29.762 -0.157 0.000 1.581 309 H HN 0.627 nan 8.280 nan 0.000 0.553 310 S N -0.979 114.629 115.700 -0.153 0.000 2.497 310 S HA 0.219 4.689 4.470 -0.001 0.000 0.221 310 S C 1.800 176.322 174.600 -0.129 0.000 1.037 310 S CA 0.481 58.586 58.200 -0.159 0.000 0.920 310 S CB 0.765 63.809 63.200 -0.260 0.000 0.800 310 S HN 0.410 nan 8.310 nan 0.000 0.505 311 G N 1.211 109.916 108.800 -0.158 0.000 2.148 311 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.254 311 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.254 311 G C -0.183 174.741 174.900 0.041 0.000 0.981 311 G CA 0.460 45.559 45.100 -0.002 0.000 0.670 311 G HN 0.537 nan 8.290 nan 0.000 0.528 312 L N -1.185 119.941 121.223 -0.162 0.000 2.346 312 L HA 0.838 5.178 4.340 -0.001 0.000 0.276 312 L C -0.339 176.391 176.870 -0.234 0.000 1.006 312 L CA -1.231 53.573 54.840 -0.059 0.000 0.817 312 L CB 1.336 43.323 42.059 -0.120 0.000 1.272 312 L HN 0.120 nan 8.230 nan 0.000 0.421 313 W N 4.081 125.351 121.300 -0.050 0.000 2.950 313 W HA 0.800 5.460 4.660 -0.001 0.000 0.340 313 W C -0.304 176.201 176.519 -0.024 0.000 1.139 313 W CA -0.569 56.741 57.345 -0.058 0.000 1.188 313 W CB 1.770 31.201 29.460 -0.049 0.000 1.426 313 W HN 0.373 nan 8.180 nan 0.000 0.531 314 M N 1.119 120.828 119.600 0.181 0.000 2.643 314 M HA 0.532 5.012 4.480 -0.001 0.000 0.276 314 M C -3.024 173.310 176.300 0.056 0.000 1.200 314 M CA -2.019 53.358 55.300 0.128 0.000 0.863 314 M CB 2.829 35.514 32.600 0.141 0.000 1.711 314 M HN 0.025 nan 8.290 nan 0.000 0.492 315 P HA 0.082 nan 4.420 nan 0.000 0.275 315 P C -0.258 177.029 177.300 -0.023 0.000 1.276 315 P CA 0.206 63.314 63.100 0.014 0.000 0.782 315 P CB 1.282 33.002 31.700 0.033 0.000 0.851 316 K N 4.052 124.397 120.400 -0.092 0.000 2.097 316 K HA -0.264 4.056 4.320 -0.001 0.000 0.214 316 K C 1.267 177.835 176.600 -0.054 0.000 1.052 316 K CA 2.351 58.556 56.287 -0.137 0.000 0.932 316 K CB -0.141 32.240 32.500 -0.197 0.000 0.716 316 K HN 0.315 nan 8.250 nan 0.000 0.455 317 E N -0.072 120.117 120.200 -0.019 0.000 2.171 317 E HA -0.180 4.170 4.350 -0.001 0.000 0.197 317 E C 1.716 178.328 176.600 0.019 0.000 0.997 317 E CA 1.382 57.787 56.400 0.009 0.000 0.810 317 E CB -0.057 29.653 29.700 0.016 0.000 0.738 317 E HN 0.336 nan 8.360 nan 0.000 0.467 318 R N -0.034 120.483 120.500 0.030 0.000 2.334 318 R HA 0.281 4.620 4.340 -0.001 0.000 0.220 318 R C 1.709 177.988 176.300 -0.035 0.000 0.917 318 R CA 0.451 56.587 56.100 0.059 0.000 1.073 318 R CB 0.315 30.723 30.300 0.181 0.000 1.056 318 R HN 0.110 nan 8.270 nan 0.000 0.506 319 A N 1.808 124.595 122.820 -0.056 0.000 2.015 319 A HA -0.151 4.169 4.320 -0.001 0.000 0.219 319 A C 1.692 179.271 177.584 -0.008 0.000 1.163 319 A CA 1.028 53.009 52.037 -0.092 0.000 0.646 319 A CB -0.080 18.858 19.000 -0.104 0.000 0.806 319 A HN 0.210 nan 8.150 nan 0.000 0.448 320 K N 0.194 120.593 120.400 -0.002 0.000 2.280 320 K HA -0.150 4.170 4.320 -0.001 0.000 0.202 320 K C 1.213 177.769 176.600 -0.073 0.000 1.047 320 K CA 1.407 57.681 56.287 -0.022 0.000 0.942 320 K CB -0.149 32.350 32.500 -0.002 0.000 0.739 320 K HN 0.612 nan 8.250 nan 0.000 0.457 321 E N 0.528 120.680 120.200 -0.080 0.000 2.511 321 E HA -0.018 4.332 4.350 -0.001 0.000 0.196 321 E C 1.439 177.948 176.600 -0.151 0.000 1.066 321 E CA 0.324 56.680 56.400 -0.073 0.000 0.871 321 E CB 0.125 29.855 29.700 0.049 0.000 0.863 321 E HN 0.292 nan 8.360 nan 0.000 0.520 322 L N -0.415 120.673 121.223 -0.226 0.000 2.433 322 L HA 0.212 4.552 4.340 -0.001 0.000 0.200 322 L C 0.682 177.369 176.870 -0.304 0.000 1.059 322 L CA 0.174 54.848 54.840 -0.276 0.000 0.835 322 L CB 0.516 42.333 42.059 -0.404 0.000 1.076 322 L HN -0.129 nan 8.230 nan 0.000 0.481 323 R N 0.816 121.048 120.500 -0.447 0.000 2.515 323 R HA 0.128 4.468 4.340 -0.001 0.000 0.291 323 R C -0.191 175.659 176.300 -0.750 0.000 1.046 323 R CA -0.276 55.321 56.100 -0.838 0.000 0.914 323 R CB 1.465 30.628 30.300 -1.895 0.000 1.191 323 R HN 0.186 nan 8.270 nan 0.000 0.435 324 D N 3.146 123.294 120.400 -0.421 0.000 2.133 324 D HA -0.252 4.388 4.640 -0.001 0.000 0.192 324 D C 1.367 177.543 176.300 -0.206 0.000 1.001 324 D CA 1.752 55.623 54.000 -0.215 0.000 0.844 324 D CB -0.282 40.469 40.800 -0.081 0.000 0.944 324 D HN 0.574 nan 8.370 nan 0.000 0.447 325 F N -0.077 119.738 119.950 -0.225 0.000 2.449 325 F HA -0.074 4.452 4.527 -0.001 0.000 0.299 325 F C 1.883 177.603 175.800 -0.133 0.000 1.092 325 F CA 0.093 57.945 58.000 -0.247 0.000 1.446 325 F CB -0.981 37.785 39.000 -0.391 0.000 1.084 325 F HN -0.197 nan 8.300 nan 0.000 0.567 326 Y N 1.299 121.364 120.300 -0.391 0.000 2.497 326 Y HA 0.100 4.650 4.550 -0.001 0.000 0.292 326 Y C 2.467 178.387 175.900 0.034 0.000 1.137 326 Y CA 0.046 58.064 58.100 -0.136 0.000 1.285 326 Y CB -1.072 37.254 38.460 -0.224 0.000 0.991 326 Y HN 0.290 nan 8.280 nan 0.000 0.556 327 A N -1.127 121.785 122.820 0.153 0.000 2.208 327 A HA 0.096 4.416 4.320 -0.001 0.000 0.209 327 A C 0.891 178.570 177.584 0.159 0.000 1.161 327 A CA 0.527 52.644 52.037 0.132 0.000 0.782 327 A CB -0.428 18.617 19.000 0.076 0.000 0.816 327 A HN 0.164 nan 8.150 nan 0.000 0.477 328 T N 1.991 116.660 114.554 0.191 0.000 2.797 328 T HA 0.485 4.835 4.350 -0.001 0.000 0.279 328 T C -2.975 171.910 174.700 0.308 0.000 0.991 328 T CA -1.263 60.961 62.100 0.206 0.000 0.979 328 T CB 1.680 70.640 68.868 0.153 0.000 0.943 328 T HN -0.067 nan 8.240 nan 0.000 0.444 329 P HA 0.188 nan 4.420 nan 0.000 0.271 329 P C -0.375 176.893 177.300 -0.053 0.000 1.220 329 P CA 0.051 63.238 63.100 0.145 0.000 0.768 329 P CB 0.350 32.196 31.700 0.243 0.000 0.848 330 H N 1.634 120.304 119.070 -0.666 0.000 2.928 330 H HA 0.454 5.010 4.556 -0.001 0.000 0.285 330 H C -1.554 173.000 175.328 -1.290 0.000 1.438 330 H CA -1.108 54.336 56.048 -1.006 0.000 1.176 330 H CB 0.176 29.755 29.762 -0.305 0.000 1.864 330 H HN 0.128 nan 8.280 nan 0.000 0.567 331 L N 1.422 122.166 121.223 -0.798 0.000 2.326 331 L HA 0.412 4.752 4.340 -0.001 0.000 0.278 331 L C -0.721 175.894 176.870 -0.426 0.000 1.092 331 L CA -0.326 54.255 54.840 -0.432 0.000 0.810 331 L CB 0.968 42.946 42.059 -0.136 0.000 1.153 331 L HN 0.464 nan 8.230 nan 0.000 0.439 332 V N 5.605 125.245 119.914 -0.456 0.000 2.487 332 V HA 0.542 4.662 4.120 -0.001 0.000 0.298 332 V C -0.517 175.329 176.094 -0.413 0.000 1.028 332 V CA -0.727 61.221 62.300 -0.587 0.000 0.860 332 V CB 1.810 33.080 31.823 -0.923 0.000 0.991 332 V HN 0.481 nan 8.190 nan 0.000 0.427 333 V N 3.492 123.196 119.914 -0.351 0.000 2.555 333 V HA 0.803 4.922 4.120 -0.001 0.000 0.302 333 V C 0.500 176.496 176.094 -0.162 0.000 1.038 333 V CA -0.603 61.579 62.300 -0.196 0.000 0.887 333 V CB 1.911 33.661 31.823 -0.121 0.000 0.991 333 V HN 1.011 nan 8.190 nan 0.000 0.434 334 A N 2.681 125.412 122.820 -0.148 0.000 2.322 334 A HA 0.566 4.886 4.320 -0.001 0.000 0.269 334 A C 0.629 178.185 177.584 -0.046 0.000 1.094 334 A CA -0.028 51.897 52.037 -0.188 0.000 0.807 334 A CB 0.116 19.015 19.000 -0.169 0.000 1.047 334 A HN 1.197 nan 8.150 nan 0.000 0.487 335 H N -0.704 118.299 119.070 -0.112 0.000 3.398 335 H HA 0.091 4.647 4.556 -0.001 0.000 0.260 335 H C 0.541 175.860 175.328 -0.014 0.000 1.189 335 H CA 0.693 56.691 56.048 -0.083 0.000 1.145 335 H CB -0.049 29.491 29.762 -0.369 0.000 1.599 335 H HN 0.635 nan 8.280 nan 0.000 0.615 336 T N -0.908 113.624 114.554 -0.038 0.000 3.069 336 T HA 0.223 4.572 4.350 -0.001 0.000 0.252 336 T C 0.949 175.658 174.700 0.016 0.000 1.053 336 T CA -0.411 61.712 62.100 0.037 0.000 0.964 336 T CB 0.021 68.848 68.868 -0.069 0.000 1.005 336 T HN 0.194 nan 8.240 nan 0.000 0.532 337 K N 1.550 121.955 120.400 0.008 0.000 2.576 337 K HA 0.517 4.836 4.320 -0.001 0.000 0.209 337 K C 1.045 177.659 176.600 0.022 0.000 1.049 337 K CA -0.206 56.077 56.287 -0.006 0.000 1.140 337 K CB 0.549 33.023 32.500 -0.043 0.000 0.871 337 K HN 0.482 nan 8.250 nan 0.000 0.479 338 G N 0.789 109.629 108.800 0.066 0.000 2.681 338 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.220 338 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.220 338 G C -0.176 174.770 174.900 0.076 0.000 1.353 338 G CA -0.726 44.416 45.100 0.069 0.000 0.872 338 G HN 0.120 nan 8.290 nan 0.000 0.557 339 T N 1.626 116.211 114.554 0.051 0.000 4.104 339 T HA 0.478 4.827 4.350 -0.001 0.000 0.285 339 T C 0.619 175.327 174.700 0.013 0.000 1.346 339 T CA 0.914 63.033 62.100 0.033 0.000 1.158 339 T CB -0.420 68.456 68.868 0.013 0.000 1.290 339 T HN 0.680 nan 8.240 nan 0.000 0.975 340 R N 1.010 121.518 120.500 0.013 0.000 2.626 340 R HA 0.523 4.863 4.340 -0.001 0.000 0.274 340 R C -1.803 174.488 176.300 -0.015 0.000 1.031 340 R CA -0.623 55.473 56.100 -0.007 0.000 0.898 340 R CB 1.627 31.919 30.300 -0.013 0.000 1.222 340 R HN 0.161 nan 8.270 nan 0.000 0.455 341 V N 4.246 124.138 119.914 -0.036 0.000 2.333 341 V HA 0.362 4.482 4.120 -0.001 0.000 0.274 341 V C -0.466 175.588 176.094 -0.068 0.000 1.028 341 V CA -0.571 61.695 62.300 -0.055 0.000 0.851 341 V CB 1.405 33.178 31.823 -0.084 0.000 1.000 341 V HN 0.441 nan 8.190 nan 0.000 0.456 342 V N 4.813 124.684 119.914 -0.073 0.000 2.349 342 V HA 0.802 4.922 4.120 -0.001 0.000 0.284 342 V C 0.262 176.292 176.094 -0.107 0.000 1.014 342 V CA -0.365 61.883 62.300 -0.087 0.000 0.826 342 V CB 1.452 33.215 31.823 -0.099 0.000 1.009 342 V HN 0.944 nan 8.190 nan 0.000 0.431 343 A N 4.075 126.841 122.820 -0.089 0.000 2.374 343 A HA 1.051 5.371 4.320 -0.001 0.000 0.317 343 A C -0.273 177.282 177.584 -0.048 0.000 1.094 343 A CA -0.180 51.803 52.037 -0.091 0.000 0.765 343 A CB 1.928 20.885 19.000 -0.071 0.000 1.268 343 A HN 1.481 nan 8.150 nan 0.000 0.438 344 A N 0.994 123.780 122.820 -0.056 0.000 2.594 344 A HA 0.648 4.968 4.320 -0.001 0.000 0.295 344 A C -1.500 176.123 177.584 0.065 0.000 1.071 344 A CA -0.334 51.720 52.037 0.029 0.000 0.685 344 A CB 0.924 19.914 19.000 -0.016 0.000 1.285 344 A HN 1.236 nan 8.150 nan 0.000 0.405 345 W N 2.486 123.778 121.300 -0.014 0.000 2.335 345 W HA 0.364 5.023 4.660 -0.001 0.000 0.307 345 W C -1.156 175.401 176.519 0.062 0.000 1.117 345 W CA -0.009 57.338 57.345 0.003 0.000 1.228 345 W CB 1.446 30.935 29.460 0.049 0.000 1.240 345 W HN 0.784 nan 8.180 nan 0.000 0.468 346 D N 4.750 124.898 120.400 -0.420 0.000 2.508 346 D HA -0.054 4.586 4.640 -0.001 0.000 0.224 346 D C 1.582 177.849 176.300 -0.055 0.000 1.171 346 D CA 0.210 54.156 54.000 -0.089 0.000 1.006 346 D CB 0.378 41.117 40.800 -0.101 0.000 1.073 346 D HN 0.582 nan 8.370 nan 0.000 0.513 347 E N 2.261 122.600 120.200 0.231 0.000 2.153 347 E HA -0.205 4.144 4.350 -0.001 0.000 0.194 347 E C 1.203 177.924 176.600 0.200 0.000 0.988 347 E CA 0.691 57.281 56.400 0.316 0.000 0.811 347 E CB 0.010 29.934 29.700 0.372 0.000 0.746 347 E HN 0.350 nan 8.360 nan 0.000 0.466 348 R N 0.435 121.014 120.500 0.130 0.000 2.246 348 R HA 0.228 4.568 4.340 -0.001 0.000 0.199 348 R C 0.575 177.026 176.300 0.250 0.000 0.984 348 R CA 0.536 56.678 56.100 0.070 0.000 1.015 348 R CB 0.135 30.259 30.300 -0.293 0.000 0.930 348 R HN 0.235 nan 8.270 nan 0.000 0.475 349 A N 0.824 123.835 122.820 0.318 0.000 2.546 349 A HA -0.215 4.105 4.320 -0.001 0.000 0.295 349 A C -0.695 177.164 177.584 0.460 0.000 1.455 349 A CA 0.359 52.627 52.037 0.386 0.000 0.730 349 A CB -2.092 17.089 19.000 0.302 0.000 1.111 349 A HN 0.306 nan 8.150 nan 0.000 0.411 350 Y N 0.415 120.882 120.300 0.278 0.000 2.326 350 Y HA 0.555 5.104 4.550 -0.001 0.000 0.324 350 Y C -1.556 174.340 175.900 -0.007 0.000 1.291 350 Y CA -1.691 56.464 58.100 0.093 0.000 1.348 350 Y CB 0.707 39.198 38.460 0.053 0.000 1.294 350 Y HN 0.397 nan 8.280 nan 0.000 0.525 351 P HA 0.064 nan 4.420 nan 0.000 0.280 351 P C -1.335 175.735 177.300 -0.384 0.000 1.244 351 P CA -0.168 62.636 63.100 -0.495 0.000 0.784 351 P CB 0.737 32.230 31.700 -0.344 0.000 0.913 352 W N 2.143 123.239 121.300 -0.339 0.000 2.706 352 W HA 0.504 5.163 4.660 -0.001 0.000 0.346 352 W C 1.611 178.176 176.519 0.075 0.000 1.071 352 W CA -0.554 56.786 57.345 -0.008 0.000 1.206 352 W CB 1.744 31.380 29.460 0.293 0.000 1.413 352 W HN 0.344 nan 8.180 nan 0.000 0.542 353 R N 0.585 121.189 120.500 0.174 0.000 2.312 353 R HA 0.095 4.435 4.340 -0.001 0.000 0.205 353 R C 0.079 176.556 176.300 0.295 0.000 0.904 353 R CA 0.795 56.955 56.100 0.099 0.000 1.052 353 R CB 0.399 30.605 30.300 -0.157 0.000 1.014 353 R HN 0.752 nan 8.270 nan 0.000 0.503 354 E N -1.117 119.325 120.200 0.404 0.000 2.164 354 E HA 0.219 4.568 4.350 -0.001 0.000 0.240 354 E C -1.237 175.493 176.600 0.218 0.000 1.335 354 E CA -1.007 55.580 56.400 0.310 0.000 0.935 354 E CB 0.753 30.531 29.700 0.130 0.000 1.711 354 E HN -0.120 nan 8.360 nan 0.000 0.510 355 E N -1.379 118.682 120.200 -0.232 0.000 9.220 355 E HA -0.155 4.195 4.350 -0.001 0.000 0.468 355 E C -1.236 175.069 176.600 -0.491 0.000 1.430 355 E CA 0.681 56.701 56.400 -0.634 0.000 2.492 355 E CB -1.050 28.307 29.700 -0.572 0.000 1.039 355 E HN 0.406 nan 8.360 nan 0.000 0.325 356 F N 1.034 120.724 119.950 -0.432 0.000 2.394 356 F HA 0.294 4.821 4.527 -0.001 0.000 0.340 356 F C 1.042 176.379 175.800 -0.772 0.000 1.105 356 F CA 0.052 57.768 58.000 -0.473 0.000 1.124 356 F CB 0.820 39.612 39.000 -0.347 0.000 1.145 356 F HN 0.133 nan 8.300 nan 0.000 0.505 357 H N 5.276 124.270 119.070 -0.125 0.000 2.587 357 H HA 0.376 4.931 4.556 -0.001 0.000 0.325 357 H C -0.684 174.475 175.328 -0.280 0.000 1.012 357 H CA -0.531 55.399 56.048 -0.197 0.000 1.213 357 H CB 1.413 31.021 29.762 -0.256 0.000 1.431 357 H HN 0.408 nan 8.280 nan 0.000 0.492 358 L N 4.729 125.881 121.223 -0.119 0.000 2.265 358 L HA 0.272 4.612 4.340 -0.001 0.000 0.289 358 L C -0.381 176.532 176.870 0.072 0.000 1.033 358 L CA -0.634 54.116 54.840 -0.151 0.000 0.814 358 L CB 1.151 42.891 42.059 -0.531 0.000 1.203 358 L HN 0.278 nan 8.230 nan 0.000 0.423 359 L N 5.060 126.389 121.223 0.176 0.000 2.313 359 L HA 0.527 4.867 4.340 -0.001 0.000 0.283 359 L C -2.186 174.933 176.870 0.415 0.000 1.013 359 L CA -1.828 53.161 54.840 0.248 0.000 0.816 359 L CB 1.751 43.852 42.059 0.070 0.000 1.236 359 L HN 0.224 nan 8.230 nan 0.000 0.419 360 P HA 0.097 nan 4.420 nan 0.000 0.269 360 P C -0.438 176.848 177.300 -0.023 0.000 1.209 360 P CA -0.027 63.034 63.100 -0.065 0.000 0.776 360 P CB 0.761 32.437 31.700 -0.040 0.000 0.876 361 K N 1.368 121.647 120.400 -0.202 0.000 2.126 361 K HA 0.161 4.480 4.320 -0.001 0.000 0.257 361 K C 0.302 176.877 176.600 -0.043 0.000 1.007 361 K CA -0.569 55.659 56.287 -0.099 0.000 0.928 361 K CB 0.479 32.857 32.500 -0.204 0.000 1.013 361 K HN 0.449 nan 8.250 nan 0.000 0.473 362 E N 0.046 120.268 120.200 0.037 0.000 2.417 362 E HA -0.006 4.343 4.350 -0.001 0.000 0.261 362 E C 0.486 177.081 176.600 -0.008 0.000 1.000 362 E CA 0.924 57.335 56.400 0.018 0.000 0.919 362 E CB 0.125 29.851 29.700 0.043 0.000 0.955 362 E HN 0.757 nan 8.360 nan 0.000 0.455 363 G N 2.703 111.474 108.800 -0.049 0.000 2.175 363 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.244 363 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.244 363 G C -0.075 174.703 174.900 -0.203 0.000 0.982 363 G CA 0.032 45.087 45.100 -0.075 0.000 0.641 363 G HN 0.495 nan 8.290 nan 0.000 0.527 364 V N 1.007 120.759 119.914 -0.270 0.000 2.350 364 V HA 0.682 4.801 4.120 -0.001 0.000 0.276 364 V C 0.607 176.432 176.094 -0.448 0.000 1.028 364 V CA -0.587 61.428 62.300 -0.475 0.000 0.860 364 V CB 1.326 32.824 31.823 -0.541 0.000 0.990 364 V HN 0.350 nan 8.190 nan 0.000 0.453 365 R N 4.324 124.424 120.500 -0.668 0.000 2.460 365 R HA 0.875 5.215 4.340 -0.001 0.000 0.303 365 R C -1.075 175.032 176.300 -0.321 0.000 0.968 365 R CA -0.390 55.432 56.100 -0.464 0.000 0.889 365 R CB 1.432 31.432 30.300 -0.500 0.000 1.123 365 R HN 0.692 nan 8.270 nan 0.000 0.455 366 L N -0.925 120.230 121.223 -0.113 0.000 2.568 366 L HA 0.605 4.945 4.340 -0.001 0.000 0.257 366 L C -1.187 175.675 176.870 -0.013 0.000 1.024 366 L CA -0.966 53.870 54.840 -0.007 0.000 0.854 366 L CB 1.702 43.764 42.059 0.005 0.000 1.460 366 L HN 0.373 nan 8.230 nan 0.000 0.409 367 D N 0.620 121.021 120.400 0.003 0.000 2.473 367 D HA 0.440 5.080 4.640 -0.001 0.000 0.226 367 D C -1.978 174.215 176.300 -0.178 0.000 1.089 367 D CA -1.844 52.106 54.000 -0.082 0.000 0.883 367 D CB 1.850 42.626 40.800 -0.040 0.000 1.029 367 D HN 0.356 nan 8.370 nan 0.000 0.517 368 P HA -0.214 nan 4.420 nan 0.000 0.216 368 P C 1.526 178.633 177.300 -0.322 0.000 1.157 368 P CA 1.598 64.367 63.100 -0.552 0.000 0.880 368 P CB 0.203 31.133 31.700 -1.283 0.000 0.791 369 S N -1.465 114.073 115.700 -0.271 0.000 2.370 369 S HA -0.154 4.316 4.470 -0.001 0.000 0.226 369 S C 2.026 176.529 174.600 -0.163 0.000 1.033 369 S CA 1.883 59.985 58.200 -0.164 0.000 1.011 369 S CB -1.504 61.620 63.200 -0.127 0.000 0.852 369 S HN 0.084 nan 8.310 nan 0.000 0.457 370 S N 1.931 117.476 115.700 -0.258 0.000 2.387 370 S HA 0.181 4.651 4.470 -0.001 0.000 0.226 370 S C 1.793 176.085 174.600 -0.514 0.000 1.026 370 S CA 0.826 58.744 58.200 -0.470 0.000 0.972 370 S CB -0.602 62.159 63.200 -0.732 0.000 0.814 370 S HN 0.389 nan 8.310 nan 0.000 0.477 371 L N 1.391 122.434 121.223 -0.300 0.000 1.970 371 L HA -0.149 4.191 4.340 -0.001 0.000 0.212 371 L C 2.373 179.310 176.870 0.111 0.000 1.071 371 L CA 1.370 56.221 54.840 0.019 0.000 0.751 371 L CB -0.586 41.552 42.059 0.132 0.000 0.889 371 L HN 0.187 nan 8.230 nan 0.000 0.432 372 V N -0.224 119.721 119.914 0.052 0.000 2.252 372 V HA -0.414 3.705 4.120 -0.001 0.000 0.249 372 V C 2.451 178.577 176.094 0.053 0.000 1.056 372 V CA 2.340 64.679 62.300 0.064 0.000 1.022 372 V CB -0.750 31.122 31.823 0.082 0.000 0.641 372 V HN 0.625 nan 8.190 nan 0.000 0.445 373 Q N -0.900 118.921 119.800 0.035 0.000 2.112 373 Q HA -0.291 4.048 4.340 -0.001 0.000 0.206 373 Q C 2.257 178.332 176.000 0.126 0.000 0.987 373 Q CA 2.566 58.401 55.803 0.054 0.000 0.858 373 Q CB -0.335 28.412 28.738 0.015 0.000 0.905 373 Q HN 0.848 nan 8.270 nan 0.000 0.420 374 W N 0.948 122.220 121.300 -0.046 0.000 2.354 374 W HA -0.227 4.433 4.660 -0.000 0.000 0.315 374 W C 1.583 178.133 176.519 0.052 0.000 1.206 374 W CA 1.045 58.420 57.345 0.051 0.000 1.290 374 W CB -0.280 29.279 29.460 0.165 0.000 1.152 374 W HN 0.219 nan 8.180 nan 0.000 0.489 375 L N 1.148 122.274 121.223 -0.161 0.000 2.083 375 L HA -0.254 4.085 4.340 -0.001 0.000 0.209 375 L C 1.866 178.605 176.870 -0.219 0.000 1.083 375 L CA 1.284 55.948 54.840 -0.294 0.000 0.752 375 L CB -0.965 41.023 42.059 -0.117 0.000 0.899 375 L HN 0.022 nan 8.230 nan 0.000 0.433 376 N N -0.234 118.400 118.700 -0.110 0.000 2.398 376 N HA -0.006 4.733 4.740 -0.001 0.000 0.188 376 N C 0.698 176.169 175.510 -0.066 0.000 1.122 376 N CA 0.234 53.242 53.050 -0.071 0.000 0.866 376 N CB 0.104 38.582 38.487 -0.015 0.000 0.970 376 N HN 0.295 nan 8.380 nan 0.000 0.462 377 S N 0.126 115.767 115.700 -0.098 0.000 2.584 377 S HA 0.128 4.598 4.470 -0.001 0.000 0.270 377 S C 1.193 175.751 174.600 -0.070 0.000 1.346 377 S CA -0.422 57.745 58.200 -0.054 0.000 1.018 377 S CB 1.432 64.626 63.200 -0.009 0.000 0.899 377 S HN 0.129 nan 8.310 nan 0.000 0.542 378 E N 1.334 121.523 120.200 -0.019 0.000 2.118 378 E HA -0.163 4.187 4.350 -0.001 0.000 0.195 378 E C 2.280 178.868 176.600 -0.020 0.000 0.992 378 E CA 1.270 57.663 56.400 -0.012 0.000 0.804 378 E CB -0.441 29.267 29.700 0.013 0.000 0.741 378 E HN 0.839 nan 8.360 nan 0.000 0.458 379 A N 0.835 123.644 122.820 -0.018 0.000 1.969 379 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 379 A C 2.061 179.594 177.584 -0.085 0.000 1.169 379 A CA 1.225 53.257 52.037 -0.009 0.000 0.635 379 A CB -0.281 18.756 19.000 0.062 0.000 0.810 379 A HN 0.165 nan 8.150 nan 0.000 0.445 380 M N -0.599 118.860 119.600 -0.234 0.000 2.200 380 M HA -0.083 4.397 4.480 -0.001 0.000 0.265 380 M C 1.968 178.215 176.300 -0.089 0.000 1.066 380 M CA 1.475 56.604 55.300 -0.284 0.000 1.127 380 M CB -0.497 31.802 32.600 -0.501 0.000 1.379 380 M HN 0.357 nan 8.290 nan 0.000 0.420 381 Q N 0.239 119.994 119.800 -0.076 0.000 2.050 381 Q HA -0.210 4.129 4.340 -0.001 0.000 0.202 381 Q C 2.211 178.204 176.000 -0.010 0.000 0.980 381 Q CA 1.666 57.447 55.803 -0.036 0.000 0.840 381 Q CB -0.785 27.932 28.738 -0.035 0.000 0.898 381 Q HN 0.594 nan 8.270 nan 0.000 0.424 382 K N -0.247 120.154 120.400 0.001 0.000 2.057 382 K HA -0.215 4.104 4.320 -0.001 0.000 0.207 382 K C 2.098 178.709 176.600 0.019 0.000 1.049 382 K CA 1.381 57.672 56.287 0.007 0.000 0.931 382 K CB -0.131 32.383 32.500 0.022 0.000 0.714 382 K HN 0.219 nan 8.250 nan 0.000 0.440 383 H N 0.125 119.170 119.070 -0.041 0.000 2.290 383 H HA -0.111 4.445 4.556 -0.001 0.000 0.298 383 H C 1.760 177.067 175.328 -0.035 0.000 1.087 383 H CA 2.260 58.290 56.048 -0.031 0.000 1.291 383 H CB -0.193 29.550 29.762 -0.031 0.000 1.369 383 H HN -0.030 nan 8.280 nan 0.000 0.492 384 V N 0.642 120.573 119.914 0.028 0.000 2.407 384 V HA -0.206 3.913 4.120 -0.001 0.000 0.248 384 V C 2.654 178.736 176.094 -0.020 0.000 1.055 384 V CA 2.155 64.486 62.300 0.051 0.000 1.049 384 V CB -0.558 31.325 31.823 0.100 0.000 0.662 384 V HN 0.403 nan 8.190 nan 0.000 0.455 385 R N -0.376 120.086 120.500 -0.063 0.000 2.090 385 R HA -0.121 4.219 4.340 -0.001 0.000 0.228 385 R C 2.382 178.561 176.300 -0.202 0.000 1.110 385 R CA 1.737 57.769 56.100 -0.113 0.000 0.973 385 R CB -0.293 29.957 30.300 -0.083 0.000 0.869 385 R HN 0.515 nan 8.270 nan 0.000 0.440 386 T N 1.450 115.891 114.554 -0.188 0.000 2.708 386 T HA -0.105 4.244 4.350 -0.001 0.000 0.266 386 T C 1.794 176.312 174.700 -0.303 0.000 1.037 386 T CA 1.226 63.205 62.100 -0.202 0.000 1.146 386 T CB -0.094 68.712 68.868 -0.104 0.000 0.865 386 T HN 0.137 nan 8.240 nan 0.000 0.435 387 L N -0.675 120.303 121.223 -0.408 0.000 1.988 387 L HA -0.065 4.275 4.340 -0.001 0.000 0.207 387 L C 1.947 178.381 176.870 -0.727 0.000 1.071 387 L CA 1.536 56.001 54.840 -0.625 0.000 0.744 387 L CB -0.375 41.075 42.059 -1.016 0.000 0.893 387 L HN 0.332 nan 8.230 nan 0.000 0.433 388 Y N -1.505 118.561 120.300 -0.390 0.000 2.458 388 Y HA 0.211 4.761 4.550 -0.001 0.000 0.256 388 Y C 1.377 176.646 175.900 -1.052 0.000 1.159 388 Y CA -0.817 56.883 58.100 -0.667 0.000 1.261 388 Y CB -0.140 38.130 38.460 -0.317 0.000 1.119 388 Y HN 0.027 nan 8.280 nan 0.000 0.524 389 R N 0.843 120.954 120.500 -0.649 0.000 3.614 389 R HA -0.304 4.035 4.340 -0.001 0.000 0.542 389 R C 0.050 176.160 176.300 -0.318 0.000 0.241 389 R CA 2.115 57.890 56.100 -0.542 0.000 1.684 389 R CB -1.319 28.527 30.300 -0.757 0.000 0.889 389 R HN 0.462 nan 8.270 nan 0.000 0.611 390 D N -0.287 120.010 120.400 -0.171 0.000 2.593 390 D HA 0.148 4.787 4.640 -0.001 0.000 0.241 390 D C 0.886 177.305 176.300 0.200 0.000 1.257 390 D CA -0.237 53.783 54.000 0.033 0.000 0.828 390 D CB -0.093 40.762 40.800 0.091 0.000 1.049 390 D HN 0.183 nan 8.370 nan 0.000 0.490 391 F N 1.498 121.512 119.950 0.107 0.000 2.120 391 F HA -0.077 4.450 4.527 -0.001 0.000 0.300 391 F C 1.464 177.295 175.800 0.053 0.000 1.095 391 F CA 0.453 58.501 58.000 0.080 0.000 1.249 391 F CB -0.835 38.201 39.000 0.060 0.000 0.995 391 F HN 0.063 nan 8.300 nan 0.000 0.480 392 V N -3.554 116.509 119.914 0.248 0.000 3.001 392 V HA 0.487 4.607 4.120 -0.001 0.000 0.314 392 V C -2.295 173.854 176.094 0.091 0.000 1.099 392 V CA -1.704 60.695 62.300 0.165 0.000 0.989 392 V CB 2.021 34.007 31.823 0.270 0.000 1.040 392 V HN -0.161 nan 8.190 nan 0.000 0.434 393 P HA 0.246 nan 4.420 nan 0.000 0.249 393 P C -0.280 177.020 177.300 0.000 0.000 1.544 393 P CA 0.513 63.569 63.100 -0.073 0.000 0.932 393 P CB -0.825 30.783 31.700 -0.154 0.000 1.524 394 H N -3.062 116.035 119.070 0.045 0.000 2.969 394 H HA 0.354 4.910 4.556 -0.001 0.000 0.304 394 H C -1.646 173.713 175.328 0.051 0.000 1.400 394 H CA -1.389 54.693 56.048 0.056 0.000 1.182 394 H CB 0.189 29.999 29.762 0.079 0.000 1.865 394 H HN -0.161 nan 8.280 nan 0.000 0.512 395 L N 2.958 124.271 121.223 0.151 0.000 2.313 395 L HA 0.292 4.632 4.340 -0.001 0.000 0.282 395 L C 0.407 177.291 176.870 0.024 0.000 1.092 395 L CA 0.427 55.298 54.840 0.052 0.000 0.831 395 L CB 0.961 43.081 42.059 0.101 0.000 1.159 395 L HN 0.840 nan 8.230 nan 0.000 0.442 396 T N 1.674 116.175 114.554 -0.088 0.000 2.912 396 T HA 0.260 4.610 4.350 -0.001 0.000 0.280 396 T C 1.082 175.744 174.700 -0.063 0.000 0.989 396 T CA -0.565 61.507 62.100 -0.047 0.000 0.995 396 T CB 0.990 69.804 68.868 -0.090 0.000 1.077 396 T HN 0.596 nan 8.240 nan 0.000 0.531 397 L N 1.007 122.235 121.223 0.009 0.000 1.990 397 L HA -0.077 4.262 4.340 -0.001 0.000 0.213 397 L C 2.776 179.528 176.870 -0.197 0.000 1.072 397 L CA 1.799 56.502 54.840 -0.228 0.000 0.755 397 L CB -0.810 41.266 42.059 0.028 0.000 0.889 397 L HN 0.634 nan 8.230 nan 0.000 0.432 398 R N -0.742 119.706 120.500 -0.087 0.000 2.103 398 R HA -0.173 4.167 4.340 -0.001 0.000 0.242 398 R C 2.193 178.435 176.300 -0.096 0.000 1.142 398 R CA 2.184 58.249 56.100 -0.058 0.000 0.960 398 R CB -0.844 29.451 30.300 -0.008 0.000 0.858 398 R HN 0.499 nan 8.270 nan 0.000 0.439 399 M N -0.116 119.357 119.600 -0.212 0.000 2.132 399 M HA -0.146 4.333 4.480 -0.001 0.000 0.263 399 M C 2.205 178.417 176.300 -0.146 0.000 1.065 399 M CA 1.084 56.196 55.300 -0.314 0.000 1.122 399 M CB -0.351 31.876 32.600 -0.622 0.000 1.365 399 M HN 0.035 nan 8.290 nan 0.000 0.411 400 L N 1.459 122.555 121.223 -0.213 0.000 1.961 400 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 400 L C 2.384 179.156 176.870 -0.164 0.000 1.072 400 L CA 2.274 56.967 54.840 -0.245 0.000 0.749 400 L CB -0.906 40.834 42.059 -0.532 0.000 0.889 400 L HN 0.449 nan 8.230 nan 0.000 0.432 401 E N 0.241 120.337 120.200 -0.174 0.000 2.333 401 E HA -0.285 4.064 4.350 -0.001 0.000 0.200 401 E C 1.383 177.985 176.600 0.002 0.000 1.010 401 E CA 1.485 57.835 56.400 -0.084 0.000 0.841 401 E CB -0.495 29.159 29.700 -0.077 0.000 0.757 401 E HN 0.725 nan 8.360 nan 0.000 0.508 402 R N 0.873 121.393 120.500 0.033 0.000 2.507 402 R HA 0.314 4.654 4.340 -0.001 0.000 0.298 402 R C 0.084 176.463 176.300 0.131 0.000 0.999 402 R CA -0.369 55.786 56.100 0.093 0.000 1.082 402 R CB -0.013 30.357 30.300 0.117 0.000 1.246 402 R HN 0.058 nan 8.270 nan 0.000 0.553 403 L N 3.571 124.855 121.223 0.102 0.000 2.416 403 L HA 0.283 4.622 4.340 -0.001 0.000 0.272 403 L C -1.921 175.027 176.870 0.130 0.000 1.161 403 L CA -2.002 52.904 54.840 0.110 0.000 0.845 403 L CB 0.594 42.681 42.059 0.045 0.000 1.119 403 L HN -0.061 nan 8.230 nan 0.000 0.464 404 P HA 0.152 nan 4.420 nan 0.000 0.287 404 P C -0.753 176.807 177.300 0.433 0.000 1.281 404 P CA -0.245 62.976 63.100 0.201 0.000 0.781 404 P CB 1.548 33.322 31.700 0.124 0.000 0.903 405 V N 5.500 125.605 119.914 0.319 0.000 2.481 405 V HA 0.306 4.426 4.120 -0.001 0.000 0.286 405 V C 0.973 177.023 176.094 -0.073 0.000 1.042 405 V CA -0.727 61.767 62.300 0.325 0.000 0.928 405 V CB 1.133 33.117 31.823 0.269 0.000 0.986 405 V HN 0.494 nan 8.190 nan 0.000 0.462 406 R N 3.687 123.846 120.500 -0.569 0.000 2.641 406 R HA 0.287 4.627 4.340 -0.001 0.000 0.269 406 R C 1.411 177.339 176.300 -0.620 0.000 1.074 406 R CA -0.462 55.155 56.100 -0.805 0.000 1.133 406 R CB 0.238 29.691 30.300 -1.412 0.000 1.029 406 R HN 0.551 nan 8.270 nan 0.000 0.488 407 R N 1.977 122.205 120.500 -0.453 0.000 2.112 407 R HA -0.173 4.166 4.340 -0.001 0.000 0.242 407 R C 1.167 177.293 176.300 -0.290 0.000 1.137 407 R CA 1.635 57.559 56.100 -0.293 0.000 0.944 407 R CB -0.469 29.688 30.300 -0.238 0.000 0.857 407 R HN 0.673 nan 8.270 nan 0.000 0.435 408 E N 0.474 120.424 120.200 -0.416 0.000 2.365 408 E HA -0.059 4.290 4.350 -0.001 0.000 0.188 408 E C 0.473 177.092 176.600 0.032 0.000 1.102 408 E CA 0.362 56.625 56.400 -0.228 0.000 0.927 408 E CB -0.107 29.489 29.700 -0.173 0.000 1.073 408 E HN 0.351 nan 8.360 nan 0.000 0.467 409 Y N 0.825 121.100 120.300 -0.042 0.000 2.583 409 Y HA 0.446 4.995 4.550 -0.001 0.000 0.270 409 Y C 1.540 177.487 175.900 0.077 0.000 1.113 409 Y CA -0.033 58.066 58.100 -0.000 0.000 1.307 409 Y CB -0.401 38.041 38.460 -0.031 0.000 1.369 409 Y HN 0.093 nan 8.280 nan 0.000 0.506 410 G N 0.080 109.024 108.800 0.239 0.000 2.566 410 G HA2 0.549 4.509 3.960 -0.001 0.000 0.311 410 G HA3 0.549 4.509 3.960 -0.001 0.000 0.311 410 G C -1.464 173.507 174.900 0.117 0.000 1.322 410 G CA -0.462 44.708 45.100 0.116 0.000 0.969 410 G HN 0.071 nan 8.290 nan 0.000 0.490 411 F N -0.682 119.162 119.950 -0.178 0.000 2.745 411 F HA 0.704 5.230 4.527 -0.001 0.000 0.316 411 F C -1.175 174.462 175.800 -0.272 0.000 1.155 411 F CA -1.796 56.089 58.000 -0.192 0.000 0.937 411 F CB 0.914 39.865 39.000 -0.082 0.000 1.361 411 F HN 0.458 nan 8.300 nan 0.000 0.472 412 H N 0.211 119.272 119.070 -0.015 0.000 2.489 412 H HA 0.532 5.087 4.556 -0.001 0.000 0.322 412 H C 0.218 175.549 175.328 0.004 0.000 1.091 412 H CA -0.035 55.948 56.048 -0.109 0.000 1.291 412 H CB 1.523 31.266 29.762 -0.032 0.000 1.436 412 H HN 0.871 nan 8.280 nan 0.000 0.480 413 T N 0.000 114.551 114.554 -0.005 0.000 3.816 413 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 413 T CA 0.000 62.151 62.100 0.085 0.000 1.349 413 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 413 T HN 0.000 nan 8.240 nan 0.000 0.658