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_A DATA FIRST_RESID 21 DATA SEQUENCE VETPPEVVDF MVSLAEAPRG GRVLEPACAH GPFLRAFREA HGTGYRFVGV DATA SEQUENCE EIDPKALDLP PWAEGILADF LLWEPGEAFD LILGNPPYGI VXXXXXXXXX DATA SEQUENCE XXXAVKDLYK 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 0.000 175.971 176.094 -0.206 0.000 1.182 21 V CA 0.000 62.033 62.300 -0.445 0.000 1.235 21 V CB 0.000 31.453 31.823 -0.617 0.000 1.184 22 E N 2.592 122.676 120.200 -0.193 0.000 1.357 22 E HA -0.193 4.217 4.350 0.099 0.000 0.313 22 E C 0.021 176.696 176.600 0.124 0.000 1.457 22 E CA 0.854 57.229 56.400 -0.041 0.000 1.143 22 E CB -0.886 28.805 29.700 -0.015 0.000 0.669 22 E HN 0.785 nan 8.360 nan 0.000 0.334 23 T N 5.915 120.579 114.554 0.184 0.000 2.656 23 T HA 0.063 4.472 4.350 0.099 0.000 0.263 23 T C -1.977 172.820 174.700 0.161 0.000 1.017 23 T CA -0.398 61.891 62.100 0.314 0.000 1.216 23 T CB 0.008 69.033 68.868 0.262 0.000 0.989 23 T HN 0.296 nan 8.240 nan 0.000 0.507 24 P HA 0.067 nan 4.420 nan 0.000 0.267 24 P C -1.293 176.039 177.300 0.053 0.000 1.200 24 P CA -1.499 61.652 63.100 0.084 0.000 0.772 24 P CB 0.185 31.925 31.700 0.067 0.000 0.855 25 P HA -0.255 nan 4.420 nan 0.000 0.216 25 P C 1.097 178.413 177.300 0.027 0.000 1.154 25 P CA 1.834 64.932 63.100 -0.003 0.000 0.865 25 P CB -0.092 31.600 31.700 -0.013 0.000 0.789 26 E N -0.005 120.214 120.200 0.032 0.000 2.204 26 E HA -0.072 4.337 4.350 0.099 0.000 0.194 26 E C 2.108 178.855 176.600 0.246 0.000 0.989 26 E CA 0.885 57.314 56.400 0.048 0.000 0.824 26 E CB -1.489 28.136 29.700 -0.126 0.000 0.756 26 E HN 0.171 nan 8.360 nan 0.000 0.477 27 V N 1.600 121.680 119.914 0.277 0.000 2.323 27 V HA -0.179 4.000 4.120 0.099 0.000 0.244 27 V C 2.678 178.947 176.094 0.291 0.000 1.041 27 V CA 1.271 63.774 62.300 0.338 0.000 1.025 27 V CB -0.427 31.502 31.823 0.176 0.000 0.656 27 V HN 0.074 nan 8.190 nan 0.000 0.451 28 V N 0.475 120.481 119.914 0.155 0.000 2.332 28 V HA -0.274 3.905 4.120 0.099 0.000 0.248 28 V C 2.295 178.461 176.094 0.121 0.000 1.055 28 V CA 2.207 64.536 62.300 0.049 0.000 1.038 28 V CB -0.757 30.900 31.823 -0.275 0.000 0.651 28 V HN 0.545 nan 8.190 nan 0.000 0.450 29 D N -0.513 119.961 120.400 0.124 0.000 2.117 29 D HA -0.168 4.531 4.640 0.099 0.000 0.197 29 D C 1.864 178.279 176.300 0.192 0.000 0.987 29 D CA 1.216 55.293 54.000 0.129 0.000 0.829 29 D CB -0.333 40.526 40.800 0.098 0.000 0.961 29 D HN 0.451 nan 8.370 nan 0.000 0.460 30 F N 1.120 121.135 119.950 0.108 0.000 2.102 30 F HA -0.126 4.460 4.527 0.099 0.000 0.298 30 F C 2.286 178.094 175.800 0.012 0.000 1.105 30 F CA 1.303 59.350 58.000 0.077 0.000 1.239 30 F CB -0.372 38.718 39.000 0.150 0.000 0.991 30 F HN -0.147 nan 8.300 nan 0.000 0.474 31 M N -0.733 118.830 119.600 -0.060 0.000 2.229 31 M HA -0.164 4.375 4.480 0.099 0.000 0.264 31 M C 1.956 178.241 176.300 -0.024 0.000 1.063 31 M CA 1.164 56.382 55.300 -0.136 0.000 1.114 31 M CB -0.462 32.224 32.600 0.144 0.000 1.387 31 M HN 0.021 nan 8.290 nan 0.000 0.420 32 V N -0.044 119.946 119.914 0.126 0.000 2.667 32 V HA -0.173 4.006 4.120 0.099 0.000 0.252 32 V C 2.401 178.645 176.094 0.251 0.000 1.065 32 V CA 1.939 64.386 62.300 0.244 0.000 1.083 32 V CB -0.676 31.324 31.823 0.295 0.000 0.692 32 V HN 0.600 nan 8.190 nan 0.000 0.468 33 S N -0.618 115.126 115.700 0.073 0.000 2.522 33 S HA 0.057 4.586 4.470 0.099 0.000 0.227 33 S C 1.664 176.234 174.600 -0.050 0.000 0.986 33 S CA 0.866 59.088 58.200 0.036 0.000 0.929 33 S CB -0.246 62.944 63.200 -0.017 0.000 0.769 33 S HN 0.552 nan 8.310 nan 0.000 0.529 34 L N 0.611 121.730 121.223 -0.173 0.000 2.470 34 L HA 0.432 4.832 4.340 0.099 0.000 0.219 34 L C 1.505 178.316 176.870 -0.099 0.000 1.071 34 L CA 0.135 54.838 54.840 -0.229 0.000 0.850 34 L CB -0.499 41.277 42.059 -0.471 0.000 1.040 34 L HN 0.323 nan 8.230 nan 0.000 0.475 35 A N 1.034 123.824 122.820 -0.049 0.000 2.425 35 A HA 0.298 4.678 4.320 0.099 0.000 0.242 35 A C 0.039 177.583 177.584 -0.067 0.000 1.077 35 A CA 0.385 52.379 52.037 -0.071 0.000 0.781 35 A CB 0.398 19.362 19.000 -0.061 0.000 1.020 35 A HN 0.304 nan 8.150 nan 0.000 0.494 36 E N -0.366 119.776 120.200 -0.096 0.000 2.380 36 E HA 0.578 4.987 4.350 0.099 0.000 0.281 36 E C -1.557 175.012 176.600 -0.051 0.000 0.999 36 E CA -0.348 56.035 56.400 -0.027 0.000 0.800 36 E CB 1.955 31.672 29.700 0.027 0.000 1.228 36 E HN 1.400 nan 8.360 nan 0.000 0.436 37 A N 3.470 126.313 122.820 0.038 0.000 2.577 37 A HA 0.605 4.984 4.320 0.099 0.000 0.297 37 A C -2.851 174.863 177.584 0.218 0.000 1.060 37 A CA -1.064 51.005 52.037 0.052 0.000 0.697 37 A CB 1.462 20.406 19.000 -0.093 0.000 1.281 37 A HN 0.425 nan 8.150 nan 0.000 0.402 38 P HA 0.324 nan 4.420 nan 0.000 0.272 38 P C -0.238 177.213 177.300 0.251 0.000 1.230 38 P CA -0.401 62.809 63.100 0.183 0.000 0.788 38 P CB 0.477 32.237 31.700 0.099 0.000 0.949 39 R N 0.896 121.475 120.500 0.131 0.000 2.504 39 R HA 0.236 4.635 4.340 0.099 0.000 0.291 39 R C 1.467 177.736 176.300 -0.052 0.000 0.974 39 R CA 1.754 57.832 56.100 -0.036 0.000 1.077 39 R CB -1.375 28.891 30.300 -0.056 0.000 0.926 39 R HN 0.866 nan 8.270 nan 0.000 0.407 40 G N 2.224 110.919 108.800 -0.176 0.000 2.184 40 G HA2 -0.256 3.763 3.960 0.099 0.000 0.264 40 G HA3 -0.256 3.763 3.960 0.099 0.000 0.264 40 G C 0.495 175.417 174.900 0.037 0.000 0.975 40 G CA 0.140 45.191 45.100 -0.081 0.000 0.642 40 G HN 0.987 nan 8.290 nan 0.000 0.536 41 G N -0.552 108.347 108.800 0.164 0.000 2.594 41 G HA2 0.474 4.493 3.960 0.099 0.000 0.243 41 G HA3 0.474 4.493 3.960 0.099 0.000 0.243 41 G C 0.261 175.224 174.900 0.104 0.000 1.229 41 G CA -0.520 44.663 45.100 0.139 0.000 0.843 41 G HN 0.525 nan 8.290 nan 0.000 0.578 42 R N -0.095 120.438 120.500 0.056 0.000 2.267 42 R HA 0.326 4.726 4.340 0.099 0.000 0.319 42 R C -0.722 175.679 176.300 0.168 0.000 1.067 42 R CA -0.363 55.794 56.100 0.095 0.000 0.936 42 R CB 1.314 31.619 30.300 0.008 0.000 1.006 42 R HN 0.213 nan 8.270 nan 0.000 0.452 43 V N 5.421 125.400 119.914 0.108 0.000 2.459 43 V HA 0.389 4.568 4.120 0.099 0.000 0.295 43 V C -0.575 175.633 176.094 0.190 0.000 1.029 43 V CA -0.867 61.450 62.300 0.028 0.000 0.874 43 V CB 1.600 33.312 31.823 -0.184 0.000 0.985 43 V HN 0.505 nan 8.190 nan 0.000 0.438 44 L N 3.796 125.052 121.223 0.056 0.000 2.381 44 L HA 0.689 5.089 4.340 0.099 0.000 0.268 44 L C -0.556 176.257 176.870 -0.095 0.000 0.997 44 L CA -0.093 54.702 54.840 -0.074 0.000 0.818 44 L CB 2.083 43.822 42.059 -0.532 0.000 1.310 44 L HN 0.790 nan 8.230 nan 0.000 0.416 45 E N 6.294 126.439 120.200 -0.092 0.000 2.267 45 E HA 0.459 4.868 4.350 0.099 0.000 0.248 45 E C -2.699 173.761 176.600 -0.233 0.000 0.899 45 E CA -2.161 54.161 56.400 -0.129 0.000 0.764 45 E CB 1.553 31.235 29.700 -0.030 0.000 1.227 45 E HN 0.428 nan 8.360 nan 0.000 0.421 46 P HA 0.114 nan 4.420 nan 0.000 0.279 46 P C -0.251 176.825 177.300 -0.374 0.000 1.239 46 P CA 0.309 63.078 63.100 -0.552 0.000 0.789 46 P CB 1.420 32.416 31.700 -1.172 0.000 0.933 47 A N 1.744 124.423 122.820 -0.236 0.000 2.822 47 A HA -0.261 4.118 4.320 0.099 0.000 0.287 47 A C 1.582 179.043 177.584 -0.205 0.000 1.479 47 A CA 0.972 52.898 52.037 -0.185 0.000 0.779 47 A CB -2.629 16.193 19.000 -0.297 0.000 1.022 47 A HN 0.810 nan 8.150 nan 0.000 0.532 48 C N -2.856 116.335 119.300 -0.181 0.000 2.413 48 C HA 0.292 4.812 4.460 0.099 0.000 0.276 48 C C 2.478 177.363 174.990 -0.174 0.000 1.236 48 C CA 1.575 60.496 59.018 -0.161 0.000 1.735 48 C CB -1.233 26.426 27.740 -0.136 0.000 2.031 48 C HN 2.743 nan 8.230 nan 0.000 0.474 49 A N 1.585 124.328 122.820 -0.128 0.000 4.979 49 A HA -0.324 4.055 4.320 0.099 0.000 0.303 49 A C 1.382 178.932 177.584 -0.057 0.000 2.031 49 A CA 1.759 53.749 52.037 -0.078 0.000 0.714 49 A CB -2.540 16.423 19.000 -0.062 0.000 1.259 49 A HN 1.474 nan 8.150 nan 0.000 0.355 50 H N 1.568 120.595 119.070 -0.071 0.000 2.519 50 H HA 0.436 5.051 4.556 0.099 0.000 0.289 50 H C 1.159 176.440 175.328 -0.078 0.000 1.040 50 H CA 0.918 56.918 56.048 -0.080 0.000 1.165 50 H CB -0.869 28.851 29.762 -0.070 0.000 1.462 50 H HN 2.472 nan 8.280 nan 0.000 0.555 51 G N 3.273 111.901 108.800 -0.286 0.000 2.350 51 G HA2 -0.244 3.775 3.960 0.099 0.000 0.298 51 G HA3 -0.244 3.775 3.960 0.099 0.000 0.298 51 G C -1.313 173.498 174.900 -0.149 0.000 1.037 51 G CA 0.083 45.078 45.100 -0.175 0.000 1.074 51 G HN 0.418 nan 8.290 nan 0.000 0.511 52 P HA -0.107 nan 4.420 nan 0.000 0.219 52 P C 1.433 178.592 177.300 -0.235 0.000 1.146 52 P CA 0.979 63.921 63.100 -0.263 0.000 0.808 52 P CB -0.025 31.438 31.700 -0.394 0.000 0.779 53 F N -1.122 118.814 119.950 -0.024 0.000 2.387 53 F HA 0.005 4.591 4.527 0.099 0.000 0.294 53 F C 2.342 178.225 175.800 0.138 0.000 1.093 53 F CA 0.370 58.399 58.000 0.048 0.000 1.420 53 F CB -1.079 37.923 39.000 0.003 0.000 1.086 53 F HN -0.244 nan 8.300 nan 0.000 0.531 54 L N 0.433 121.834 121.223 0.298 0.000 2.017 54 L HA -0.164 4.235 4.340 0.099 0.000 0.208 54 L C 2.349 179.413 176.870 0.324 0.000 1.073 54 L CA 1.673 56.717 54.840 0.340 0.000 0.745 54 L CB -0.954 41.273 42.059 0.279 0.000 0.894 54 L HN 0.016 nan 8.230 nan 0.000 0.432 55 R N -1.003 119.688 120.500 0.318 0.000 2.075 55 R HA -0.142 4.257 4.340 0.099 0.000 0.230 55 R C 2.247 178.609 176.300 0.103 0.000 1.140 55 R CA 1.462 57.718 56.100 0.260 0.000 0.928 55 R CB -0.889 29.543 30.300 0.219 0.000 0.834 55 R HN 0.372 nan 8.270 nan 0.000 0.429 56 A N 1.139 124.016 122.820 0.095 0.000 1.903 56 A HA -0.250 4.130 4.320 0.099 0.000 0.219 56 A C 2.060 179.734 177.584 0.150 0.000 1.191 56 A CA 1.646 53.728 52.037 0.076 0.000 0.638 56 A CB -0.803 18.212 19.000 0.025 0.000 0.823 56 A HN 0.400 nan 8.150 nan 0.000 0.451 57 F N 0.356 120.375 119.950 0.116 0.000 2.046 57 F HA -0.186 4.400 4.527 0.099 0.000 0.297 57 F C 2.411 178.316 175.800 0.175 0.000 1.123 57 F CA 2.237 60.346 58.000 0.181 0.000 1.199 57 F CB -0.425 38.668 39.000 0.155 0.000 0.972 57 F HN 0.214 nan 8.300 nan 0.000 0.474 58 R N 0.491 121.040 120.500 0.082 0.000 2.103 58 R HA -0.239 4.160 4.340 0.099 0.000 0.242 58 R C 2.134 178.340 176.300 -0.156 0.000 1.142 58 R CA 1.990 58.034 56.100 -0.094 0.000 0.960 58 R CB -0.647 29.277 30.300 -0.627 0.000 0.858 58 R HN 0.468 nan 8.270 nan 0.000 0.439 59 E N -1.415 118.705 120.200 -0.134 0.000 2.526 59 E HA -0.084 4.325 4.350 0.099 0.000 0.198 59 E C 0.465 177.003 176.600 -0.103 0.000 1.091 59 E CA 0.582 56.918 56.400 -0.106 0.000 0.880 59 E CB 0.280 29.943 29.700 -0.061 0.000 0.873 59 E HN 0.506 nan 8.360 nan 0.000 0.527 60 A N -1.137 121.597 122.820 -0.143 0.000 1.999 60 A HA 0.117 4.496 4.320 0.099 0.000 0.190 60 A C 1.242 178.593 177.584 -0.388 0.000 1.737 60 A CA -0.273 51.630 52.037 -0.223 0.000 1.257 60 A CB 0.195 19.081 19.000 -0.190 0.000 1.401 60 A HN 0.278 nan 8.150 nan 0.000 0.430 61 H N -0.009 118.826 119.070 -0.391 0.000 2.705 61 H HA 0.394 5.009 4.556 0.099 0.000 0.269 61 H C 1.053 176.343 175.328 -0.064 0.000 0.998 61 H CA 0.868 56.687 56.048 -0.382 0.000 1.193 61 H CB 1.053 30.216 29.762 -0.999 0.000 1.485 61 H HN 0.733 nan 8.280 nan 0.000 0.521 62 G N 0.593 109.425 108.800 0.054 0.000 2.462 62 G HA2 -0.243 3.776 3.960 0.099 0.000 0.685 62 G HA3 -0.243 3.776 3.960 0.099 0.000 0.685 62 G C 0.714 175.750 174.900 0.228 0.000 1.295 62 G CA -0.067 45.105 45.100 0.119 0.000 0.941 62 G HN 0.177 nan 8.290 nan 0.000 0.554 63 T N -2.498 112.108 114.554 0.085 0.000 3.040 63 T HA 0.412 4.821 4.350 0.099 0.000 0.250 63 T C 1.730 176.466 174.700 0.060 0.000 1.058 63 T CA 1.409 63.588 62.100 0.132 0.000 0.988 63 T CB 0.658 69.524 68.868 -0.003 0.000 0.993 63 T HN 1.907 nan 8.240 nan 0.000 0.519 64 G N 1.086 109.727 108.800 -0.265 0.000 3.284 64 G HA2 0.454 4.473 3.960 0.099 0.000 0.251 64 G HA3 0.454 4.473 3.960 0.099 0.000 0.251 64 G C -0.964 173.419 174.900 -0.861 0.000 0.913 64 G CA -0.269 44.544 45.100 -0.478 0.000 1.947 64 G HN 0.501 nan 8.290 nan 0.000 0.635 65 Y N -1.350 118.890 120.300 -0.099 0.000 2.689 65 Y HA 0.579 5.189 4.550 0.099 0.000 0.333 65 Y C 0.003 175.659 175.900 -0.408 0.000 1.190 65 Y CA -1.523 56.393 58.100 -0.306 0.000 1.063 65 Y CB 1.434 39.590 38.460 -0.507 0.000 1.294 65 Y HN -0.009 nan 8.280 nan 0.000 0.466 66 R N 1.739 122.134 120.500 -0.175 0.000 2.246 66 R HA 0.423 4.823 4.340 0.099 0.000 0.332 66 R C -2.143 174.118 176.300 -0.066 0.000 0.974 66 R CA -0.421 55.652 56.100 -0.046 0.000 0.837 66 R CB -0.086 30.238 30.300 0.039 0.000 1.145 66 R HN 0.578 nan 8.270 nan 0.000 0.467 67 F N 3.555 123.714 119.950 0.348 0.000 2.415 67 F HA 0.415 5.002 4.527 0.099 0.000 0.348 67 F C 0.199 176.161 175.800 0.269 0.000 1.119 67 F CA -0.650 57.562 58.000 0.353 0.000 1.069 67 F CB 1.794 41.110 39.000 0.528 0.000 1.124 67 F HN 0.025 nan 8.300 nan 0.000 0.472 68 V N 1.820 121.981 119.914 0.412 0.000 2.709 68 V HA 0.861 5.040 4.120 0.099 0.000 0.308 68 V C -0.107 176.057 176.094 0.117 0.000 1.062 68 V CA -0.925 61.540 62.300 0.276 0.000 0.901 68 V CB 1.949 34.018 31.823 0.409 0.000 1.003 68 V HN 0.903 nan 8.190 nan 0.000 0.425 69 G N 2.081 110.888 108.800 0.011 0.000 2.643 69 G HA2 0.637 4.657 3.960 0.099 0.000 0.305 69 G HA3 0.637 4.657 3.960 0.099 0.000 0.305 69 G C -1.434 173.357 174.900 -0.182 0.000 1.387 69 G CA -0.539 44.510 45.100 -0.085 0.000 0.982 69 G HN 0.553 nan 8.290 nan 0.000 0.501 70 V N 1.749 121.512 119.914 -0.252 0.000 2.384 70 V HA 0.605 4.785 4.120 0.099 0.000 0.287 70 V C -0.361 175.624 176.094 -0.182 0.000 1.020 70 V CA -0.608 61.502 62.300 -0.316 0.000 0.850 70 V CB 1.240 32.817 31.823 -0.410 0.000 0.987 70 V HN 0.839 nan 8.190 nan 0.000 0.436 71 E N 3.321 123.436 120.200 -0.141 0.000 2.292 71 E HA 0.465 4.874 4.350 0.099 0.000 0.272 71 E C -0.119 176.456 176.600 -0.042 0.000 0.881 71 E CA -0.536 55.818 56.400 -0.076 0.000 0.754 71 E CB 2.103 31.758 29.700 -0.076 0.000 1.201 71 E HN 0.495 nan 8.360 nan 0.000 0.425 72 I N 1.701 122.273 120.570 0.003 0.000 3.228 72 I HA 0.156 4.385 4.170 0.099 0.000 0.279 72 I C -0.065 176.061 176.117 0.016 0.000 1.221 72 I CA 0.264 61.581 61.300 0.027 0.000 1.458 72 I CB 0.544 38.590 38.000 0.077 0.000 1.105 72 I HN 0.462 nan 8.210 nan 0.000 0.445 73 D N 1.240 121.642 120.400 0.004 0.000 2.380 73 D HA 0.157 4.857 4.640 0.099 0.000 0.230 73 D C -1.780 174.514 176.300 -0.010 0.000 1.154 73 D CA -2.485 51.514 54.000 -0.001 0.000 0.859 73 D CB 1.568 42.365 40.800 -0.005 0.000 1.045 73 D HN 0.025 nan 8.370 nan 0.000 0.495 74 P HA -0.125 nan 4.420 nan 0.000 0.218 74 P C 1.088 178.380 177.300 -0.013 0.000 1.148 74 P CA 0.927 64.020 63.100 -0.011 0.000 0.822 74 P CB 0.364 32.061 31.700 -0.005 0.000 0.784 75 K N -0.946 119.448 120.400 -0.011 0.000 2.366 75 K HA 0.130 4.509 4.320 0.099 0.000 0.198 75 K C 1.802 178.394 176.600 -0.014 0.000 1.044 75 K CA 0.928 57.208 56.287 -0.012 0.000 0.973 75 K CB -0.506 31.988 32.500 -0.011 0.000 0.767 75 K HN 0.084 nan 8.250 nan 0.000 0.475 76 A N 0.455 123.267 122.820 -0.013 0.000 2.044 76 A HA 0.039 4.419 4.320 0.099 0.000 0.213 76 A C 0.825 178.405 177.584 -0.006 0.000 1.169 76 A CA -0.162 51.870 52.037 -0.008 0.000 0.724 76 A CB -0.004 18.987 19.000 -0.015 0.000 0.840 76 A HN 0.167 nan 8.150 nan 0.000 0.463 77 L N 1.661 122.871 121.223 -0.022 0.000 2.565 77 L HA 0.262 4.662 4.340 0.099 0.000 0.275 77 L C -0.928 175.925 176.870 -0.030 0.000 1.137 77 L CA 0.310 55.130 54.840 -0.034 0.000 0.915 77 L CB -0.121 41.911 42.059 -0.046 0.000 1.232 77 L HN 0.172 nan 8.230 nan 0.000 0.473 78 D N 5.112 125.501 120.400 -0.018 0.000 2.468 78 D HA 0.268 4.967 4.640 0.099 0.000 0.272 78 D C -0.972 175.300 176.300 -0.047 0.000 1.221 78 D CA -0.190 53.797 54.000 -0.022 0.000 0.860 78 D CB 0.150 40.952 40.800 0.004 0.000 1.190 78 D HN 0.404 nan 8.370 nan 0.000 0.509 79 L N 1.941 123.096 121.223 -0.114 0.000 2.334 79 L HA 0.586 4.985 4.340 0.099 0.000 0.275 79 L C -1.786 174.899 176.870 -0.308 0.000 1.036 79 L CA -1.788 52.916 54.840 -0.226 0.000 0.807 79 L CB 1.419 43.331 42.059 -0.245 0.000 1.231 79 L HN 0.103 nan 8.230 nan 0.000 0.438 80 P HA 0.183 nan 4.420 nan 0.000 0.274 80 P C -2.148 174.792 177.300 -0.600 0.000 1.237 80 P CA -1.129 61.618 63.100 -0.588 0.000 0.793 80 P CB 0.183 31.317 31.700 -0.944 0.000 0.977 81 P HA -0.153 nan 4.420 nan 0.000 0.220 81 P C 0.877 178.166 177.300 -0.017 0.000 1.144 81 P CA 1.231 64.268 63.100 -0.105 0.000 0.800 81 P CB -0.304 31.404 31.700 0.013 0.000 0.772 82 W N -1.480 119.856 121.300 0.060 0.000 3.047 82 W HA 0.468 5.187 4.660 0.099 0.000 0.250 82 W C 0.013 176.636 176.519 0.174 0.000 1.314 82 W CA -0.109 57.302 57.345 0.111 0.000 1.540 82 W CB -0.705 28.812 29.460 0.094 0.000 1.127 82 W HN -0.125 nan 8.180 nan 0.000 0.679 83 A N 1.688 124.411 122.820 -0.162 0.000 2.324 83 A HA 0.388 4.767 4.320 0.099 0.000 0.330 83 A C -0.609 176.984 177.584 0.016 0.000 1.165 83 A CA -0.632 51.386 52.037 -0.031 0.000 0.813 83 A CB 1.186 19.920 19.000 -0.443 0.000 1.197 83 A HN 0.220 nan 8.150 nan 0.000 0.484 84 E N 2.081 122.360 120.200 0.130 0.000 2.046 84 E HA 0.428 4.838 4.350 0.099 0.000 0.279 84 E C 0.188 176.819 176.600 0.052 0.000 0.989 84 E CA -0.366 56.094 56.400 0.101 0.000 0.798 84 E CB 0.657 30.456 29.700 0.164 0.000 1.086 84 E HN 0.754 nan 8.360 nan 0.000 0.399 85 G N 5.162 113.959 108.800 -0.005 0.000 2.339 85 G HA2 0.418 4.438 3.960 0.099 0.000 0.287 85 G HA3 0.418 4.438 3.960 0.099 0.000 0.287 85 G C -0.310 174.565 174.900 -0.042 0.000 1.163 85 G CA -0.489 44.584 45.100 -0.044 0.000 0.872 85 G HN 0.572 nan 8.290 nan 0.000 0.464 86 I N 2.469 122.979 120.570 -0.099 0.000 2.362 86 I HA 0.164 4.394 4.170 0.099 0.000 0.289 86 I C -0.627 175.384 176.117 -0.177 0.000 0.994 86 I CA -0.807 60.411 61.300 -0.137 0.000 1.158 86 I CB 2.062 39.915 38.000 -0.245 0.000 1.315 86 I HN 0.212 nan 8.210 nan 0.000 0.451 87 L N 7.791 128.955 121.223 -0.099 0.000 2.282 87 L HA 0.713 5.112 4.340 0.099 0.000 0.287 87 L C -0.013 176.819 176.870 -0.063 0.000 1.075 87 L CA 0.409 55.206 54.840 -0.072 0.000 0.839 87 L CB -0.103 41.939 42.059 -0.029 0.000 1.219 87 L HN 0.763 nan 8.230 nan 0.000 0.434 88 A N 3.311 126.078 122.820 -0.088 0.000 2.540 88 A HA 0.466 4.845 4.320 0.099 0.000 0.291 88 A C -1.588 176.013 177.584 0.028 0.000 1.083 88 A CA -0.735 51.284 52.037 -0.030 0.000 0.650 88 A CB 0.722 19.679 19.000 -0.073 0.000 1.292 88 A HN 0.404 nan 8.150 nan 0.000 0.435 89 D N 0.275 120.742 120.400 0.111 0.000 2.411 89 D HA 0.317 5.016 4.640 0.099 0.000 0.225 89 D C 0.703 177.127 176.300 0.207 0.000 1.156 89 D CA -0.434 53.672 54.000 0.176 0.000 0.874 89 D CB 0.026 40.944 40.800 0.197 0.000 1.034 89 D HN 0.382 nan 8.370 nan 0.000 0.502 90 F N 3.934 123.914 119.950 0.051 0.000 2.115 90 F HA -0.232 4.354 4.527 0.099 0.000 0.300 90 F C 1.599 177.404 175.800 0.008 0.000 1.092 90 F CA 1.536 59.557 58.000 0.035 0.000 1.245 90 F CB -0.074 38.903 39.000 -0.038 0.000 0.995 90 F HN 0.476 nan 8.300 nan 0.000 0.481 91 L N -0.536 120.571 121.223 -0.194 0.000 2.275 91 L HA -0.165 4.235 4.340 0.099 0.000 0.215 91 L C 1.678 178.555 176.870 0.012 0.000 1.119 91 L CA 0.820 55.553 54.840 -0.179 0.000 0.790 91 L CB -0.449 41.435 42.059 -0.292 0.000 0.919 91 L HN 0.245 nan 8.230 nan 0.000 0.443 92 L N -2.843 118.420 121.223 0.067 0.000 2.858 92 L HA 0.137 4.536 4.340 0.099 0.000 0.251 92 L C 0.404 177.331 176.870 0.095 0.000 1.149 92 L CA -0.616 54.268 54.840 0.073 0.000 0.955 92 L CB 0.078 42.219 42.059 0.137 0.000 1.289 92 L HN 0.206 nan 8.230 nan 0.000 0.542 93 W N 2.530 123.765 121.300 -0.108 0.000 2.137 93 W HA 0.181 4.900 4.660 0.099 0.000 0.344 93 W C 0.147 176.613 176.519 -0.087 0.000 1.286 93 W CA 0.070 57.374 57.345 -0.069 0.000 1.240 93 W CB 0.672 30.102 29.460 -0.051 0.000 1.141 93 W HN -0.109 nan 8.180 nan 0.000 0.579 94 E N 5.981 125.884 120.200 -0.494 0.000 2.768 94 E HA 0.325 4.734 4.350 0.099 0.000 0.290 94 E C -2.429 173.748 176.600 -0.704 0.000 1.100 94 E CA -1.681 54.401 56.400 -0.531 0.000 0.768 94 E CB 0.522 30.081 29.700 -0.235 0.000 1.501 94 E HN 0.182 nan 8.360 nan 0.000 0.384 95 P HA 0.316 nan 4.420 nan 0.000 0.278 95 P C 0.497 177.598 177.300 -0.331 0.000 1.266 95 P CA -0.446 62.243 63.100 -0.685 0.000 0.807 95 P CB 1.475 32.666 31.700 -0.847 0.000 1.094 96 G N -0.454 108.235 108.800 -0.186 0.000 2.986 96 G HA2 0.030 4.049 3.960 0.099 0.000 0.213 96 G HA3 0.030 4.049 3.960 0.099 0.000 0.213 96 G C 0.382 175.198 174.900 -0.140 0.000 1.156 96 G CA -0.147 44.872 45.100 -0.135 0.000 0.763 96 G HN 0.692 nan 8.290 nan 0.000 0.547 97 E N 0.196 120.285 120.200 -0.184 0.000 2.242 97 E HA 0.691 5.100 4.350 0.099 0.000 0.275 97 E C -0.620 175.788 176.600 -0.319 0.000 1.002 97 E CA -0.896 55.337 56.400 -0.278 0.000 0.841 97 E CB 1.994 31.455 29.700 -0.399 0.000 1.109 97 E HN -0.004 nan 8.360 nan 0.000 0.394 98 A N 2.956 125.609 122.820 -0.278 0.000 2.312 98 A HA 0.584 4.963 4.320 0.099 0.000 0.328 98 A C -1.115 176.324 177.584 -0.241 0.000 1.158 98 A CA -0.691 51.279 52.037 -0.112 0.000 0.821 98 A CB 0.310 19.288 19.000 -0.036 0.000 1.170 98 A HN 0.532 nan 8.150 nan 0.000 0.490 99 F N 0.074 120.055 119.950 0.050 0.000 2.440 99 F HA 0.384 4.970 4.527 0.099 0.000 0.328 99 F C 0.731 176.549 175.800 0.031 0.000 1.070 99 F CA -0.254 57.780 58.000 0.057 0.000 1.011 99 F CB 1.656 40.715 39.000 0.098 0.000 1.226 99 F HN 0.719 nan 8.300 nan 0.000 0.491 100 D N 0.146 120.655 120.400 0.182 0.000 2.259 100 D HA 0.111 4.810 4.640 0.099 0.000 0.216 100 D C -0.607 175.723 176.300 0.049 0.000 0.961 100 D CA 0.834 54.884 54.000 0.083 0.000 0.878 100 D CB 0.410 41.239 40.800 0.049 0.000 1.009 100 D HN 0.131 nan 8.370 nan 0.000 0.490 101 L N 0.606 121.847 121.223 0.031 0.000 2.436 101 L HA 0.482 4.882 4.340 0.099 0.000 0.268 101 L C -1.933 174.897 176.870 -0.066 0.000 0.974 101 L CA -0.579 54.212 54.840 -0.082 0.000 0.826 101 L CB 1.847 43.739 42.059 -0.279 0.000 1.291 101 L HN -0.122 nan 8.230 nan 0.000 0.406 102 I N 6.229 126.756 120.570 -0.071 0.000 2.410 102 I HA 0.416 4.646 4.170 0.099 0.000 0.286 102 I C -0.910 175.174 176.117 -0.055 0.000 1.009 102 I CA -0.470 60.793 61.300 -0.060 0.000 1.111 102 I CB 1.654 39.633 38.000 -0.036 0.000 1.262 102 I HN 0.489 nan 8.210 nan 0.000 0.443 103 L N 5.452 126.626 121.223 -0.081 0.000 2.334 103 L HA 0.955 5.354 4.340 0.099 0.000 0.273 103 L C 0.256 176.920 176.870 -0.345 0.000 1.013 103 L CA -0.452 54.276 54.840 -0.188 0.000 0.816 103 L CB 2.140 44.072 42.059 -0.210 0.000 1.278 103 L HN 0.779 nan 8.230 nan 0.000 0.431 104 G N 1.055 109.389 108.800 -0.775 0.000 2.321 104 G HA2 0.053 4.072 3.960 0.099 0.000 0.298 104 G HA3 0.053 4.072 3.960 0.099 0.000 0.298 104 G C -2.144 172.130 174.900 -1.044 0.000 1.385 104 G CA -0.761 43.724 45.100 -1.024 0.000 0.856 104 G HN 0.628 nan 8.290 nan 0.000 0.584 105 N N 1.242 119.487 118.700 -0.759 0.000 2.617 105 N HA 0.483 5.282 4.740 0.099 0.000 0.263 105 N C -2.521 172.605 175.510 -0.640 0.000 1.074 105 N CA -1.439 51.308 53.050 -0.506 0.000 0.841 105 N CB 2.351 40.731 38.487 -0.177 0.000 1.221 105 N HN 0.420 nan 8.380 nan 0.000 0.529 106 P HA 0.300 nan 4.420 nan 0.000 0.274 106 P C -2.847 174.063 177.300 -0.650 0.000 1.246 106 P CA -1.134 61.459 63.100 -0.845 0.000 0.795 106 P CB 0.396 31.680 31.700 -0.693 0.000 1.006 107 P HA 0.112 nan 4.420 nan 0.000 0.271 107 P C -0.849 176.408 177.300 -0.071 0.000 1.216 107 P CA 0.565 63.383 63.100 -0.469 0.000 0.771 107 P CB -0.051 31.406 31.700 -0.404 0.000 0.864 108 Y N 2.083 122.286 120.300 -0.161 0.000 2.341 108 Y HA 0.730 5.339 4.550 0.099 0.000 0.337 108 Y C 1.145 177.044 175.900 -0.001 0.000 1.014 108 Y CA -1.063 57.022 58.100 -0.024 0.000 1.111 108 Y CB 1.221 39.641 38.460 -0.067 0.000 1.194 108 Y HN 0.673 nan 8.280 nan 0.000 0.462 109 G N 2.159 111.078 108.800 0.198 0.000 2.333 109 G HA2 0.177 4.196 3.960 0.099 0.000 0.330 109 G HA3 0.177 4.196 3.960 0.099 0.000 0.330 109 G C -1.827 173.126 174.900 0.089 0.000 1.465 109 G CA -1.241 43.932 45.100 0.122 0.000 0.996 109 G HN 0.298 nan 8.290 nan 0.000 0.655 110 I N 0.607 121.235 120.570 0.096 0.000 2.581 110 I HA 0.421 4.650 4.170 0.099 0.000 0.288 110 I C 1.397 177.619 176.117 0.175 0.000 1.047 110 I CA -0.566 60.806 61.300 0.120 0.000 1.374 110 I CB 1.000 39.066 38.000 0.110 0.000 1.423 110 I HN 0.378 nan 8.210 nan 0.000 0.549 125 V N 2.006 121.791 119.914 -0.216 0.000 2.720 125 V HA -0.151 4.028 4.120 0.099 0.000 0.256 125 V C 2.144 177.896 176.094 -0.570 0.000 1.082 125 V CA 3.085 65.141 62.300 -0.406 0.000 1.101 125 V CB -0.488 31.075 31.823 -0.434 0.000 0.693 125 V HN 0.606 nan 8.190 nan 0.000 0.479 126 K N -0.164 120.044 120.400 -0.319 0.000 2.026 126 K HA -0.227 4.153 4.320 0.099 0.000 0.208 126 K C 1.837 178.227 176.600 -0.350 0.000 1.048 126 K CA 2.162 58.304 56.287 -0.243 0.000 0.929 126 K CB -0.442 32.020 32.500 -0.063 0.000 0.713 126 K HN 0.567 nan 8.250 nan 0.000 0.439 127 D N 0.887 121.132 120.400 -0.258 0.000 2.182 127 D HA -0.171 4.528 4.640 0.099 0.000 0.201 127 D C 1.975 178.127 176.300 -0.246 0.000 0.986 127 D CA 0.871 54.728 54.000 -0.238 0.000 0.847 127 D CB 0.026 40.731 40.800 -0.158 0.000 0.942 127 D HN 0.184 nan 8.370 nan 0.000 0.467 128 L N 0.292 121.367 121.223 -0.247 0.000 2.109 128 L HA -0.143 4.256 4.340 0.099 0.000 0.207 128 L C 2.053 178.860 176.870 -0.107 0.000 1.086 128 L CA 1.335 56.061 54.840 -0.190 0.000 0.760 128 L CB -0.606 41.331 42.059 -0.204 0.000 0.910 128 L HN -0.037 nan 8.230 nan 0.000 0.437 129 Y N 0.349 120.511 120.300 -0.231 0.000 2.163 129 Y HA -0.163 4.446 4.550 0.099 0.000 0.288 129 Y C 2.471 178.144 175.900 -0.378 0.000 1.136 129 Y CA 0.871 58.883 58.100 -0.147 0.000 1.147 129 Y CB -0.822 37.562 38.460 -0.126 0.000 0.987 129 Y HN 0.212 nan 8.280 nan 0.000 0.509 130 K N -0.170 119.820 120.400 -0.682 0.000 2.113 130 K HA -0.191 4.189 4.320 0.099 0.000 0.208 130 K C 1.963 178.382 176.600 -0.302 0.000 1.047 130 K CA 1.193 56.993 56.287 -0.812 0.000 0.928 130 K CB -0.044 31.999 32.500 -0.761 0.000 0.716 130 K HN 0.032 nan 8.250 nan 0.000 0.446 131 K N 0.094 120.352 120.400 -0.237 0.000 2.400 131 K HA 0.096 4.475 4.320 0.099 0.000 0.194 131 K C 1.550 178.030 176.600 -0.200 0.000 1.033 131 K CA 0.401 56.583 56.287 -0.174 0.000 1.021 131 K CB 0.481 32.889 32.500 -0.153 0.000 0.808 131 K HN 0.103 nan 8.250 nan 0.000 0.505 132 A N -0.129 122.519 122.820 -0.287 0.000 2.044 132 A HA 0.158 4.537 4.320 0.099 0.000 0.213 132 A C 0.235 177.384 177.584 -0.724 0.000 1.169 132 A CA 0.264 51.973 52.037 -0.547 0.000 0.724 132 A CB 0.101 18.646 19.000 -0.759 0.000 0.840 132 A HN 0.089 nan 8.150 nan 0.000 0.463 133 F N 0.261 120.196 119.950 -0.025 0.000 2.426 133 F HA 0.316 4.902 4.527 0.099 0.000 0.348 133 F C 1.567 177.338 175.800 -0.048 0.000 1.124 133 F CA -0.263 57.724 58.000 -0.021 0.000 1.008 133 F CB 1.634 40.702 39.000 0.114 0.000 1.139 133 F HN 0.121 nan 8.300 nan 0.000 0.452 134 S N -0.387 115.320 115.700 0.012 0.000 2.419 134 S HA -0.179 4.350 4.470 0.099 0.000 0.233 134 S C 1.692 176.244 174.600 -0.079 0.000 1.016 134 S CA 1.408 59.583 58.200 -0.042 0.000 0.974 134 S CB -0.841 62.325 63.200 -0.057 0.000 0.786 134 S HN 0.755 nan 8.310 nan 0.000 0.492 135 T N -3.287 111.176 114.554 -0.151 0.000 3.129 135 T HA 0.083 4.492 4.350 0.099 0.000 0.251 135 T C 0.256 174.608 174.700 -0.581 0.000 1.117 135 T CA -0.586 61.361 62.100 -0.255 0.000 1.034 135 T CB -0.513 68.212 68.868 -0.238 0.000 0.968 135 T HN 0.519 nan 8.240 nan 0.000 0.526 136 W N 3.170 124.104 121.300 -0.611 0.000 2.446 136 W HA 0.456 5.175 4.660 0.099 0.000 0.316 136 W C -0.284 175.859 176.519 -0.626 0.000 1.376 136 W CA -0.523 56.290 57.345 -0.886 0.000 1.300 136 W CB 0.176 29.468 29.460 -0.280 0.000 1.351 136 W HN 0.182 nan 8.180 nan 0.000 0.530 137 K N 5.032 125.012 120.400 -0.700 0.000 2.468 137 K HA 0.491 4.870 4.320 0.099 0.000 0.252 137 K C 0.504 176.995 176.600 -0.182 0.000 0.932 137 K CA 0.240 56.375 56.287 -0.255 0.000 0.794 137 K CB 1.206 33.551 32.500 -0.259 0.000 1.241 137 K HN 0.704 nan 8.250 nan 0.000 0.428 138 G N 3.610 112.407 108.800 -0.004 0.000 2.566 138 G HA2 -0.415 3.604 3.960 0.099 0.000 0.280 138 G HA3 -0.415 3.604 3.960 0.099 0.000 0.280 138 G C 0.446 175.418 174.900 0.120 0.000 1.225 138 G CA 0.552 45.665 45.100 0.022 0.000 0.966 138 G HN 0.808 nan 8.290 nan 0.000 0.560 139 K N -1.058 119.381 120.400 0.065 0.000 2.296 139 K HA 0.176 4.555 4.320 0.099 0.000 0.200 139 K C 1.456 178.074 176.600 0.030 0.000 1.048 139 K CA 1.171 57.539 56.287 0.136 0.000 0.966 139 K CB 0.253 32.801 32.500 0.079 0.000 0.754 139 K HN 1.243 nan 8.250 nan 0.000 0.466 140 Y N 1.202 121.229 120.300 -0.454 0.000 2.909 140 Y HA -0.369 4.240 4.550 0.099 0.000 0.465 140 Y C -0.579 174.951 175.900 -0.617 0.000 1.206 140 Y CA 0.949 58.520 58.100 -0.882 0.000 2.474 140 Y CB -1.010 36.458 38.460 -1.653 0.000 1.242 140 Y HN 0.545 nan 8.280 nan 0.000 0.634 141 N N -0.092 117.968 118.700 -1.067 0.000 2.647 141 N HA 0.195 4.994 4.740 0.099 0.000 0.259 141 N C 0.193 175.267 175.510 -0.726 0.000 1.098 141 N CA 0.114 52.774 53.050 -0.651 0.000 0.984 141 N CB 0.821 39.013 38.487 -0.491 0.000 1.683 141 N HN 0.684 nan 8.380 nan 0.000 0.501 142 L N 2.123 123.197 121.223 -0.247 0.000 2.129 142 L HA -0.236 4.163 4.340 0.099 0.000 0.212 142 L C 2.100 178.985 176.870 0.026 0.000 1.087 142 L CA 1.685 56.506 54.840 -0.031 0.000 0.757 142 L CB -0.498 41.660 42.059 0.164 0.000 0.896 142 L HN 0.689 nan 8.230 nan 0.000 0.434 143 Y N -1.303 118.945 120.300 -0.087 0.000 2.421 143 Y HA 0.038 4.647 4.550 0.099 0.000 0.292 143 Y C 2.144 177.984 175.900 -0.099 0.000 1.136 143 Y CA 0.696 58.758 58.100 -0.063 0.000 1.255 143 Y CB -1.307 37.081 38.460 -0.121 0.000 0.991 143 Y HN -0.042 nan 8.280 nan 0.000 0.552 144 G N 0.659 109.058 108.800 -0.669 0.000 2.394 144 G HA2 -0.134 3.885 3.960 0.099 0.000 0.215 144 G HA3 -0.134 3.885 3.960 0.099 0.000 0.215 144 G C 1.830 176.607 174.900 -0.206 0.000 1.165 144 G CA 0.948 45.717 45.100 -0.552 0.000 0.784 144 G HN 0.631 nan 8.290 nan 0.000 0.535 145 A N 0.450 123.093 122.820 -0.296 0.000 1.902 145 A HA 0.130 4.509 4.320 0.099 0.000 0.217 145 A C 2.147 179.501 177.584 -0.383 0.000 1.181 145 A CA 1.256 52.955 52.037 -0.564 0.000 0.623 145 A CB -0.558 17.918 19.000 -0.874 0.000 0.818 145 A HN 0.265 nan 8.150 nan 0.000 0.443 146 F N -0.047 119.831 119.950 -0.120 0.000 2.171 146 F HA -0.124 4.462 4.527 0.099 0.000 0.300 146 F C 2.141 178.106 175.800 0.275 0.000 1.090 146 F CA 1.311 59.437 58.000 0.210 0.000 1.293 146 F CB -0.445 38.690 39.000 0.225 0.000 1.013 146 F HN 0.110 nan 8.300 nan 0.000 0.486 147 L N -0.292 121.111 121.223 0.300 0.000 1.994 147 L HA -0.251 4.149 4.340 0.099 0.000 0.208 147 L C 2.562 179.443 176.870 0.018 0.000 1.071 147 L CA 1.859 56.743 54.840 0.072 0.000 0.745 147 L CB -0.642 41.400 42.059 -0.029 0.000 0.892 147 L HN 0.161 nan 8.230 nan 0.000 0.431 148 E N 0.259 120.438 120.200 -0.034 0.000 2.058 148 E HA -0.323 4.086 4.350 0.099 0.000 0.194 148 E C 2.151 178.782 176.600 0.052 0.000 0.997 148 E CA 1.712 58.038 56.400 -0.123 0.000 0.801 148 E CB 0.100 29.591 29.700 -0.348 0.000 0.746 148 E HN 0.145 nan 8.360 nan 0.000 0.450 149 K N 0.705 121.147 120.400 0.071 0.000 2.002 149 K HA -0.123 4.256 4.320 0.099 0.000 0.209 149 K C 1.876 178.554 176.600 0.130 0.000 1.048 149 K CA 1.694 58.026 56.287 0.075 0.000 0.930 149 K CB -0.676 31.769 32.500 -0.091 0.000 0.714 149 K HN 0.194 nan 8.250 nan 0.000 0.438 150 A N 0.213 123.189 122.820 0.260 0.000 1.903 150 A HA -0.184 4.195 4.320 0.099 0.000 0.219 150 A C 2.345 179.992 177.584 0.104 0.000 1.191 150 A CA 2.266 54.450 52.037 0.244 0.000 0.638 150 A CB -1.053 17.961 19.000 0.023 0.000 0.823 150 A HN 0.165 nan 8.150 nan 0.000 0.451 151 V N -0.193 119.751 119.914 0.050 0.000 2.594 151 V HA -0.232 3.947 4.120 0.099 0.000 0.253 151 V C 2.483 178.669 176.094 0.153 0.000 1.069 151 V CA 2.107 64.439 62.300 0.053 0.000 1.082 151 V CB -0.842 30.952 31.823 -0.049 0.000 0.680 151 V HN 0.517 nan 8.190 nan 0.000 0.469 152 R N -0.494 120.108 120.500 0.170 0.000 2.276 152 R HA 0.144 4.543 4.340 0.099 0.000 0.203 152 R C 1.674 178.040 176.300 0.109 0.000 1.017 152 R CA 0.613 56.797 56.100 0.139 0.000 1.010 152 R CB -0.050 30.317 30.300 0.112 0.000 0.900 152 R HN 0.439 nan 8.270 nan 0.000 0.469 153 L N 0.599 121.908 121.223 0.143 0.000 2.607 153 L HA 0.155 4.554 4.340 0.099 0.000 0.228 153 L C -0.101 176.926 176.870 0.261 0.000 1.123 153 L CA -0.303 54.660 54.840 0.206 0.000 0.890 153 L CB 0.182 42.404 42.059 0.272 0.000 1.103 153 L HN 0.024 nan 8.230 nan 0.000 0.468 154 L N 1.633 122.971 121.223 0.192 0.000 2.305 154 L HA 0.209 4.608 4.340 0.099 0.000 0.281 154 L C 0.493 177.439 176.870 0.127 0.000 1.085 154 L CA 0.026 54.972 54.840 0.177 0.000 0.813 154 L CB 1.083 43.249 42.059 0.179 0.000 1.157 154 L HN 0.127 nan 8.230 nan 0.000 0.436 155 K N 4.132 124.591 120.400 0.099 0.000 2.090 155 K HA 0.542 4.921 4.320 0.099 0.000 0.250 155 K C -2.504 174.123 176.600 0.045 0.000 1.004 155 K CA -1.795 54.524 56.287 0.054 0.000 0.919 155 K CB 0.058 32.574 32.500 0.025 0.000 1.045 155 K HN 0.246 nan 8.250 nan 0.000 0.471 156 P HA -0.054 nan 4.420 nan 0.000 0.260 156 P C 0.392 177.694 177.300 0.004 0.000 1.172 156 P CA 1.503 64.611 63.100 0.015 0.000 0.760 156 P CB 0.387 32.091 31.700 0.008 0.000 0.773 157 G N 2.234 111.026 108.800 -0.014 0.000 2.176 157 G HA2 -0.180 3.839 3.960 0.099 0.000 0.253 157 G HA3 -0.180 3.839 3.960 0.099 0.000 0.253 157 G C 0.660 175.549 174.900 -0.019 0.000 0.979 157 G CA -0.221 44.863 45.100 -0.026 0.000 0.641 157 G HN 0.880 nan 8.290 nan 0.000 0.530 158 G N -0.908 107.896 108.800 0.007 0.000 2.594 158 G HA2 0.558 4.577 3.960 0.099 0.000 0.243 158 G HA3 0.558 4.577 3.960 0.099 0.000 0.243 158 G C -0.069 174.836 174.900 0.009 0.000 1.229 158 G CA 0.461 45.579 45.100 0.029 0.000 0.843 158 G HN 1.048 nan 8.290 nan 0.000 0.578 159 V N 1.738 121.655 119.914 0.006 0.000 2.680 159 V HA 0.599 4.778 4.120 0.099 0.000 0.309 159 V C -0.030 176.061 176.094 -0.004 0.000 1.052 159 V CA -0.742 61.551 62.300 -0.011 0.000 0.908 159 V CB 1.616 33.412 31.823 -0.044 0.000 1.001 159 V HN 0.741 nan 8.190 nan 0.000 0.431 160 L N 4.831 126.063 121.223 0.015 0.000 2.386 160 L HA 0.873 5.272 4.340 0.099 0.000 0.271 160 L C -1.582 175.237 176.870 -0.085 0.000 0.993 160 L CA -0.475 54.313 54.840 -0.086 0.000 0.819 160 L CB 2.106 44.076 42.059 -0.150 0.000 1.294 160 L HN 0.467 nan 8.230 nan 0.000 0.414 161 V N 5.096 124.956 119.914 -0.091 0.000 2.462 161 V HA 0.523 4.702 4.120 0.099 0.000 0.288 161 V C -0.950 175.246 176.094 0.170 0.000 1.020 161 V CA -0.331 61.959 62.300 -0.016 0.000 0.857 161 V CB 1.300 33.080 31.823 -0.072 0.000 1.013 161 V HN 0.512 nan 8.190 nan 0.000 0.431 162 F N 2.849 122.721 119.950 -0.130 0.000 2.577 162 F HA 0.705 5.292 4.527 0.099 0.000 0.318 162 F C -0.059 175.692 175.800 -0.082 0.000 1.065 162 F CA -1.535 56.372 58.000 -0.155 0.000 0.929 162 F CB 2.262 41.185 39.000 -0.128 0.000 1.237 162 F HN 0.239 nan 8.300 nan 0.000 0.468 163 V N 5.179 125.131 119.914 0.063 0.000 2.357 163 V HA 0.824 5.004 4.120 0.099 0.000 0.284 163 V C -1.214 174.924 176.094 0.073 0.000 1.018 163 V CA -0.383 61.980 62.300 0.105 0.000 0.841 163 V CB 1.107 33.047 31.823 0.195 0.000 0.991 163 V HN 0.644 nan 8.190 nan 0.000 0.437 164 V N 4.472 124.339 119.914 -0.077 0.000 3.167 164 V HA 0.809 4.989 4.120 0.099 0.000 0.310 164 V C -2.949 172.814 176.094 -0.553 0.000 1.207 164 V CA -2.673 59.310 62.300 -0.529 0.000 1.059 164 V CB 1.915 33.307 31.823 -0.719 0.000 1.079 164 V HN 0.640 nan 8.190 nan 0.000 0.446 165 P HA 0.412 nan 4.420 nan 0.000 0.274 165 P C 0.179 177.312 177.300 -0.279 0.000 1.246 165 P CA 0.213 63.006 63.100 -0.512 0.000 0.795 165 P CB 0.938 32.312 31.700 -0.545 0.000 1.006 166 A N 0.773 123.465 122.820 -0.213 0.000 2.251 166 A HA -0.017 4.362 4.320 0.099 0.000 0.209 166 A C 1.688 179.007 177.584 -0.441 0.000 1.187 166 A CA 1.054 52.860 52.037 -0.385 0.000 0.823 166 A CB -1.497 17.293 19.000 -0.349 0.000 0.846 166 A HN 0.613 nan 8.150 nan 0.000 0.486 167 T N -1.970 112.453 114.554 -0.219 0.000 2.759 167 T HA -0.229 4.180 4.350 0.099 0.000 0.269 167 T C 1.796 176.330 174.700 -0.277 0.000 1.042 167 T CA 1.254 63.269 62.100 -0.141 0.000 1.140 167 T CB -0.794 68.076 68.868 0.004 0.000 0.864 167 T HN 0.865 nan 8.240 nan 0.000 0.455 168 W N 2.052 122.997 121.300 -0.592 0.000 2.538 168 W HA 0.108 4.827 4.660 0.099 0.000 0.254 168 W C 1.202 177.632 176.519 -0.148 0.000 1.249 168 W CA -0.109 56.833 57.345 -0.673 0.000 1.253 168 W CB -1.024 28.023 29.460 -0.690 0.000 1.130 168 W HN 0.268 nan 8.180 nan 0.000 0.618 169 L N 1.316 121.996 121.223 -0.906 0.000 2.109 169 L HA -0.168 4.231 4.340 0.099 0.000 0.207 169 L C 2.588 179.315 176.870 -0.238 0.000 1.086 169 L CA 1.783 56.127 54.840 -0.826 0.000 0.760 169 L CB -0.820 40.599 42.059 -1.068 0.000 0.910 169 L HN -0.004 nan 8.230 nan 0.000 0.437 170 V N -4.252 115.620 119.914 -0.070 0.000 3.151 170 V HA 0.178 4.357 4.120 0.099 0.000 0.241 170 V C 1.240 177.418 176.094 0.138 0.000 1.173 170 V CA -0.361 61.994 62.300 0.091 0.000 1.154 170 V CB -0.195 31.718 31.823 0.151 0.000 0.898 170 V HN 0.040 nan 8.190 nan 0.000 0.473 171 L N 1.482 122.822 121.223 0.195 0.000 2.506 171 L HA 0.080 4.479 4.340 0.099 0.000 0.281 171 L C 1.821 178.865 176.870 0.291 0.000 1.228 171 L CA 0.611 55.622 54.840 0.286 0.000 0.850 171 L CB 0.410 42.743 42.059 0.456 0.000 1.110 171 L HN 0.320 nan 8.230 nan 0.000 0.496 172 E N 0.868 121.181 120.200 0.189 0.000 2.107 172 E HA -0.176 4.233 4.350 0.099 0.000 0.191 172 E C 1.227 177.875 176.600 0.079 0.000 0.982 172 E CA 1.026 57.502 56.400 0.127 0.000 0.809 172 E CB 0.223 29.971 29.700 0.080 0.000 0.756 172 E HN 0.604 nan 8.360 nan 0.000 0.459 173 D N -0.648 119.753 120.400 0.001 0.000 2.351 173 D HA -0.135 4.564 4.640 0.099 0.000 0.216 173 D C 0.358 176.487 176.300 -0.286 0.000 0.968 173 D CA 0.736 54.614 54.000 -0.203 0.000 0.899 173 D CB -0.013 40.566 40.800 -0.368 0.000 0.907 173 D HN 0.272 nan 8.370 nan 0.000 0.514 174 F N -0.225 119.827 119.950 0.169 0.000 2.641 174 F HA 0.350 4.936 4.527 0.098 0.000 0.302 174 F C 1.966 177.895 175.800 0.216 0.000 1.098 174 F CA -0.428 57.721 58.000 0.248 0.000 1.318 174 F CB -0.053 39.135 39.000 0.312 0.000 1.035 174 F HN -0.139 nan 8.300 nan 0.000 0.551 175 A N 0.285 123.247 122.820 0.237 0.000 1.930 175 A HA -0.098 4.281 4.320 0.099 0.000 0.217 175 A C 2.165 179.828 177.584 0.132 0.000 1.175 175 A CA 1.387 53.528 52.037 0.173 0.000 0.627 175 A CB -0.661 18.401 19.000 0.102 0.000 0.815 175 A HN 0.418 nan 8.150 nan 0.000 0.443 176 L N -1.219 120.054 121.223 0.082 0.000 2.109 176 L HA -0.119 4.280 4.340 0.099 0.000 0.207 176 L C 2.520 179.472 176.870 0.137 0.000 1.086 176 L CA 0.863 55.738 54.840 0.058 0.000 0.760 176 L CB -0.509 41.532 42.059 -0.030 0.000 0.910 176 L HN 0.425 nan 8.230 nan 0.000 0.437 177 L N 0.113 121.452 121.223 0.193 0.000 2.017 177 L HA -0.192 4.207 4.340 0.099 0.000 0.208 177 L C 2.766 179.846 176.870 0.351 0.000 1.073 177 L CA 1.719 56.731 54.840 0.286 0.000 0.745 177 L CB -0.516 41.763 42.059 0.366 0.000 0.894 177 L HN 0.093 nan 8.230 nan 0.000 0.432 178 R N -0.440 120.288 120.500 0.380 0.000 2.105 178 R HA -0.181 4.219 4.340 0.099 0.000 0.239 178 R C 2.089 178.399 176.300 0.017 0.000 1.135 178 R CA 1.837 58.172 56.100 0.392 0.000 0.967 178 R CB -0.367 30.197 30.300 0.440 0.000 0.861 178 R HN 0.582 nan 8.270 nan 0.000 0.442 179 E N -0.181 120.026 120.200 0.011 0.000 2.076 179 E HA -0.155 4.254 4.350 0.099 0.000 0.190 179 E C 1.677 178.281 176.600 0.007 0.000 0.979 179 E CA 0.771 57.116 56.400 -0.091 0.000 0.807 179 E CB -0.188 29.494 29.700 -0.030 0.000 0.761 179 E HN 0.196 nan 8.360 nan 0.000 0.454 180 F N 1.751 121.689 119.950 -0.020 0.000 2.043 180 F HA -0.262 4.325 4.527 0.099 0.000 0.297 180 F C 1.949 177.759 175.800 0.017 0.000 1.121 180 F CA 1.225 59.224 58.000 -0.001 0.000 1.199 180 F CB -0.318 38.683 39.000 0.003 0.000 0.968 180 F HN -0.052 nan 8.300 nan 0.000 0.478 181 L N 0.798 122.013 121.223 -0.013 0.000 2.012 181 L HA -0.156 4.243 4.340 0.099 0.000 0.210 181 L C 2.724 179.702 176.870 0.181 0.000 1.073 181 L CA 2.081 56.904 54.840 -0.028 0.000 0.748 181 L CB -1.800 40.392 42.059 0.221 0.000 0.891 181 L HN 0.319 nan 8.230 nan 0.000 0.431 182 A N -1.287 121.577 122.820 0.072 0.000 2.015 182 A HA -0.201 4.178 4.320 0.099 0.000 0.219 182 A C 2.532 180.121 177.584 0.008 0.000 1.163 182 A CA 1.546 53.587 52.037 0.006 0.000 0.646 182 A CB -0.481 18.119 19.000 -0.668 0.000 0.806 182 A HN 0.400 nan 8.150 nan 0.000 0.448 183 R N -0.577 119.888 120.500 -0.058 0.000 2.080 183 R HA -0.044 4.355 4.340 0.099 0.000 0.222 183 R C 1.536 177.810 176.300 -0.044 0.000 1.107 183 R CA 1.103 57.172 56.100 -0.053 0.000 0.980 183 R CB -0.085 30.176 30.300 -0.065 0.000 0.879 183 R HN 0.417 nan 8.270 nan 0.000 0.439 184 E N -0.274 119.863 120.200 -0.106 0.000 2.216 184 E HA 0.065 4.474 4.350 0.099 0.000 0.192 184 E C 0.870 177.569 176.600 0.164 0.000 0.988 184 E CA 1.047 57.428 56.400 -0.032 0.000 0.834 184 E CB 0.497 30.033 29.700 -0.273 0.000 0.772 184 E HN 0.499 nan 8.360 nan 0.000 0.479 185 G N 0.295 109.230 108.800 0.225 0.000 2.500 185 G HA2 0.288 4.308 3.960 0.099 0.000 0.299 185 G HA3 0.288 4.308 3.960 0.099 0.000 0.299 185 G C -1.473 173.388 174.900 -0.065 0.000 1.242 185 G CA -0.735 44.306 45.100 -0.098 0.000 0.859 185 G HN -0.038 nan 8.290 nan 0.000 0.481 186 K N 0.559 120.780 120.400 -0.297 0.000 2.211 186 K HA 0.711 5.090 4.320 0.099 0.000 0.275 186 K C -0.760 175.795 176.600 -0.074 0.000 1.024 186 K CA -0.086 56.142 56.287 -0.098 0.000 0.887 186 K CB 1.095 33.532 32.500 -0.104 0.000 1.084 186 K HN 0.426 nan 8.250 nan 0.000 0.463 187 T N 2.887 117.536 114.554 0.159 0.000 2.824 187 T HA 0.456 4.865 4.350 0.099 0.000 0.282 187 T C -1.022 173.767 174.700 0.148 0.000 0.993 187 T CA -0.712 61.536 62.100 0.246 0.000 0.967 187 T CB 1.286 70.394 68.868 0.399 0.000 0.960 187 T HN 0.502 nan 8.240 nan 0.000 0.441 188 S N 1.977 117.783 115.700 0.176 0.000 2.478 188 S HA 0.601 5.131 4.470 0.099 0.000 0.312 188 S C -0.490 174.194 174.600 0.140 0.000 1.094 188 S CA -0.684 57.611 58.200 0.158 0.000 1.081 188 S CB 1.379 64.693 63.200 0.190 0.000 1.007 188 S HN 0.495 nan 8.310 nan 0.000 0.475 189 V N 4.330 124.288 119.914 0.072 0.000 2.357 189 V HA 0.391 4.570 4.120 0.099 0.000 0.284 189 V C -1.475 174.674 176.094 0.091 0.000 1.018 189 V CA -0.607 61.761 62.300 0.113 0.000 0.841 189 V CB 0.677 32.497 31.823 -0.005 0.000 0.991 189 V HN 0.833 nan 8.190 nan 0.000 0.437 190 Y N 4.237 124.679 120.300 0.236 0.000 2.342 190 Y HA 0.400 5.009 4.550 0.099 0.000 0.338 190 Y C -0.173 175.847 175.900 0.200 0.000 0.965 190 Y CA -0.864 57.401 58.100 0.275 0.000 1.159 190 Y CB 0.932 39.547 38.460 0.258 0.000 1.157 190 Y HN 0.660 nan 8.280 nan 0.000 0.486 191 Y N 4.527 124.993 120.300 0.277 0.000 2.480 191 Y HA 0.209 4.818 4.550 0.099 0.000 0.341 191 Y C 0.066 175.973 175.900 0.013 0.000 1.031 191 Y CA -0.135 58.067 58.100 0.169 0.000 1.295 191 Y CB 0.437 39.104 38.460 0.346 0.000 1.162 191 Y HN 0.734 nan 8.280 nan 0.000 0.523 192 L N 5.004 125.827 121.223 -0.666 0.000 2.362 192 L HA 0.363 4.763 4.340 0.099 0.000 0.204 192 L C 1.371 177.746 176.870 -0.825 0.000 1.060 192 L CA 0.591 54.986 54.840 -0.742 0.000 0.827 192 L CB -0.468 41.164 42.059 -0.710 0.000 1.027 192 L HN 0.967 nan 8.230 nan 0.000 0.474 193 G N 0.672 108.885 108.800 -0.978 0.000 2.482 193 G HA2 -0.210 3.809 3.960 0.099 0.000 0.214 193 G HA3 -0.210 3.809 3.960 0.099 0.000 0.214 193 G C -0.441 174.286 174.900 -0.287 0.000 1.271 193 G CA -0.570 44.146 45.100 -0.640 0.000 0.944 193 G HN 0.237 nan 8.290 nan 0.000 0.568 194 E N 1.108 121.230 120.200 -0.129 0.000 1.972 194 E HA 0.289 4.698 4.350 0.099 0.000 0.292 194 E C 1.541 178.083 176.600 -0.097 0.000 1.193 194 E CA 0.333 56.698 56.400 -0.058 0.000 1.228 194 E CB 0.407 30.116 29.700 0.015 0.000 1.167 194 E HN 0.936 nan 8.360 nan 0.000 0.479 195 V N -1.348 118.415 119.914 -0.252 0.000 3.633 195 V HA 0.195 4.374 4.120 0.099 0.000 0.283 195 V C 0.212 176.124 176.094 -0.303 0.000 1.305 195 V CA 0.075 62.213 62.300 -0.269 0.000 1.153 195 V CB -0.826 30.808 31.823 -0.316 0.000 0.950 195 V HN 0.117 nan 8.190 nan 0.000 0.432 196 F N 0.573 120.535 119.950 0.021 0.000 2.432 196 F HA 0.557 5.143 4.527 0.099 0.000 0.329 196 F C -0.947 174.862 175.800 0.014 0.000 1.076 196 F CA -2.479 55.534 58.000 0.021 0.000 1.018 196 F CB 0.927 39.942 39.000 0.025 0.000 1.201 196 F HN -0.125 nan 8.300 nan 0.000 0.489 197 P HA -0.215 nan 4.420 nan 0.000 0.216 197 P C -0.126 177.235 177.300 0.102 0.000 1.150 197 P CA 1.212 64.381 63.100 0.115 0.000 0.843 197 P CB 0.096 31.847 31.700 0.085 0.000 0.787 198 Q N 0.588 120.463 119.800 0.124 0.000 2.344 198 Q HA 0.084 4.483 4.340 0.099 0.000 0.253 198 Q C -0.046 176.028 176.000 0.122 0.000 1.050 198 Q CA -0.010 55.847 55.803 0.091 0.000 0.912 198 Q CB 0.039 28.808 28.738 0.052 0.000 1.258 198 Q HN -0.141 nan 8.270 nan 0.000 0.443 199 K N 2.547 122.997 120.400 0.084 0.000 2.386 199 K HA 0.237 4.616 4.320 0.099 0.000 0.249 199 K C 0.096 176.740 176.600 0.072 0.000 1.055 199 K CA -0.413 55.920 56.287 0.077 0.000 0.930 199 K CB 0.326 32.856 32.500 0.050 0.000 1.230 199 K HN 0.641 nan 8.250 nan 0.000 0.507 200 K N -1.406 119.029 120.400 0.059 0.000 3.341 200 K HA -0.124 4.256 4.320 0.099 0.000 0.305 200 K C -0.940 175.697 176.600 0.062 0.000 1.270 200 K CA 0.523 56.839 56.287 0.049 0.000 0.897 200 K CB -1.931 30.592 32.500 0.038 0.000 1.264 200 K HN 0.311 nan 8.250 nan 0.000 0.468 201 V N 1.146 121.115 119.914 0.091 0.000 2.443 201 V HA 0.145 4.325 4.120 0.099 0.000 0.272 201 V C 0.108 176.269 176.094 0.113 0.000 1.002 201 V CA -0.654 61.713 62.300 0.111 0.000 0.840 201 V CB 1.694 33.618 31.823 0.169 0.000 1.042 201 V HN 0.215 nan 8.190 nan 0.000 0.446 202 S N 3.591 119.337 115.700 0.076 0.000 2.488 202 S HA 0.675 5.204 4.470 0.099 0.000 0.278 202 S C 0.395 174.989 174.600 -0.010 0.000 1.259 202 S CA 0.210 58.444 58.200 0.056 0.000 1.061 202 S CB 0.547 63.863 63.200 0.193 0.000 0.910 202 S HN 1.022 nan 8.310 nan 0.000 0.491 203 A N 4.233 126.986 122.820 -0.113 0.000 2.311 203 A HA 0.860 5.239 4.320 0.099 0.000 0.334 203 A C -0.595 176.867 177.584 -0.204 0.000 1.139 203 A CA -0.670 51.291 52.037 -0.127 0.000 0.830 203 A CB 1.479 20.399 19.000 -0.133 0.000 1.234 203 A HN 0.836 nan 8.150 nan 0.000 0.483 204 V N 1.090 120.942 119.914 -0.103 0.000 2.971 204 V HA 0.541 4.720 4.120 0.099 0.000 0.309 204 V C -1.177 174.960 176.094 0.072 0.000 1.130 204 V CA -0.434 61.855 62.300 -0.019 0.000 0.964 204 V CB 2.352 34.188 31.823 0.021 0.000 1.029 204 V HN 0.776 nan 8.190 nan 0.000 0.427 205 V N 6.507 126.515 119.914 0.156 0.000 2.398 205 V HA 0.533 4.712 4.120 0.099 0.000 0.286 205 V C -0.107 176.163 176.094 0.293 0.000 1.026 205 V CA -0.466 61.949 62.300 0.191 0.000 0.868 205 V CB 1.596 33.524 31.823 0.175 0.000 0.982 205 V HN 0.700 nan 8.190 nan 0.000 0.443 206 I N 6.052 126.761 120.570 0.231 0.000 2.362 206 I HA 0.574 4.803 4.170 0.099 0.000 0.289 206 I C -0.121 176.105 176.117 0.182 0.000 0.994 206 I CA -0.610 60.837 61.300 0.245 0.000 1.158 206 I CB 0.723 38.826 38.000 0.172 0.000 1.315 206 I HN 0.655 nan 8.210 nan 0.000 0.451 207 R N 7.741 128.382 120.500 0.235 0.000 2.246 207 R HA 0.340 4.739 4.340 0.099 0.000 0.332 207 R C -2.091 174.324 176.300 0.192 0.000 0.974 207 R CA -0.514 55.680 56.100 0.157 0.000 0.837 207 R CB 1.076 31.471 30.300 0.158 0.000 1.145 207 R HN 0.660 nan 8.270 nan 0.000 0.467 208 F N 3.331 123.272 119.950 -0.015 0.000 2.458 208 F HA 0.305 4.891 4.527 0.099 0.000 0.336 208 F C -0.764 175.023 175.800 -0.022 0.000 1.114 208 F CA -0.526 57.466 58.000 -0.013 0.000 0.987 208 F CB 1.816 40.782 39.000 -0.056 0.000 1.130 208 F HN 0.475 nan 8.300 nan 0.000 0.458 209 Q N 5.912 125.300 119.800 -0.687 0.000 2.333 209 Q HA 0.231 4.631 4.340 0.099 0.000 0.268 209 Q C -0.626 174.881 176.000 -0.822 0.000 1.007 209 Q CA -0.805 54.698 55.803 -0.500 0.000 0.810 209 Q CB 1.490 30.075 28.738 -0.255 0.000 1.264 209 Q HN 0.748 nan 8.270 nan 0.000 0.452 210 K N 2.494 122.614 120.400 -0.467 0.000 2.989 210 K HA 0.067 4.446 4.320 0.099 0.000 0.264 210 K C -1.048 175.457 176.600 -0.159 0.000 1.228 210 K CA 0.157 56.293 56.287 -0.253 0.000 1.186 210 K CB -0.360 32.185 32.500 0.074 0.000 1.409 210 K HN 0.534 nan 8.250 nan 0.000 0.271 211 S N -0.291 115.279 115.700 -0.216 0.000 2.413 211 S HA 0.245 4.774 4.470 0.099 0.000 0.170 211 S C 0.196 174.731 174.600 -0.110 0.000 1.294 211 S CA -0.760 57.373 58.200 -0.112 0.000 1.201 211 S CB 0.934 64.085 63.200 -0.082 0.000 1.328 211 S HN 0.393 nan 8.310 nan 0.000 0.418 212 G N 2.555 111.310 108.800 -0.076 0.000 2.601 212 G HA2 0.247 4.266 3.960 0.099 0.000 0.234 212 G HA3 0.247 4.266 3.960 0.099 0.000 0.234 212 G C -0.012 174.881 174.900 -0.013 0.000 0.913 212 G CA 0.409 45.490 45.100 -0.032 0.000 0.933 212 G HN 0.755 nan 8.290 nan 0.000 0.414 213 K N 0.298 120.714 120.400 0.026 0.000 2.236 213 K HA 0.432 4.811 4.320 0.099 0.000 0.282 213 K C 0.776 177.441 176.600 0.109 0.000 0.612 213 K CA 0.200 56.515 56.287 0.047 0.000 0.506 213 K CB -0.139 32.373 32.500 0.020 0.000 1.366 213 K HN 0.849 nan 8.250 nan 0.000 0.416 214 G N 0.635 109.503 108.800 0.115 0.000 3.194 214 G HA2 0.521 4.540 3.960 0.099 0.000 0.160 214 G HA3 0.521 4.540 3.960 0.099 0.000 0.160 214 G C -1.128 173.908 174.900 0.227 0.000 1.267 214 G CA -0.150 45.070 45.100 0.201 0.000 0.962 214 G HN 0.261 nan 8.290 nan 0.000 0.612 215 L N 0.372 121.688 121.223 0.154 0.000 2.431 215 L HA 0.714 5.114 4.340 0.099 0.000 0.266 215 L C -1.262 175.600 176.870 -0.014 0.000 0.978 215 L CA -0.446 54.378 54.840 -0.027 0.000 0.822 215 L CB 1.820 43.601 42.059 -0.464 0.000 1.310 215 L HN 0.415 nan 8.230 nan 0.000 0.409 216 S N 5.010 120.690 115.700 -0.034 0.000 2.502 216 S HA 0.627 5.156 4.470 0.099 0.000 0.304 216 S C -0.805 173.717 174.600 -0.129 0.000 1.097 216 S CA -0.475 57.662 58.200 -0.104 0.000 1.045 216 S CB 2.035 65.212 63.200 -0.039 0.000 1.019 216 S HN 0.515 nan 8.310 nan 0.000 0.481 217 L N 3.574 124.672 121.223 -0.207 0.000 2.296 217 L HA 0.744 5.143 4.340 0.099 0.000 0.286 217 L C -1.882 174.928 176.870 -0.101 0.000 1.023 217 L CA -0.180 54.573 54.840 -0.145 0.000 0.812 217 L CB 0.425 42.367 42.059 -0.195 0.000 1.223 217 L HN 0.724 nan 8.230 nan 0.000 0.421 218 W N 3.356 124.653 121.300 -0.005 0.000 2.781 218 W HA 0.526 5.245 4.660 0.099 0.000 0.345 218 W C -0.370 176.372 176.519 0.371 0.000 1.085 218 W CA -0.478 56.953 57.345 0.144 0.000 1.198 218 W CB 1.296 30.685 29.460 -0.118 0.000 1.423 218 W HN 0.409 nan 8.180 nan 0.000 0.532 219 D N 0.073 120.884 120.400 0.684 0.000 2.392 219 D HA 0.645 5.344 4.640 0.099 0.000 0.246 219 D C -0.549 176.017 176.300 0.443 0.000 1.013 219 D CA -0.199 54.116 54.000 0.525 0.000 0.993 219 D CB 1.867 42.935 40.800 0.447 0.000 1.219 219 D HN 0.327 nan 8.370 nan 0.000 0.538 220 T N -1.566 113.165 114.554 0.294 0.000 2.906 220 T HA 0.558 4.968 4.350 0.099 0.000 0.295 220 T C -0.705 174.102 174.700 0.179 0.000 1.075 220 T CA -0.958 61.256 62.100 0.189 0.000 1.005 220 T CB 1.656 70.501 68.868 -0.039 0.000 1.136 220 T HN 0.297 nan 8.240 nan 0.000 0.498 221 Q N 0.695 120.595 119.800 0.167 0.000 2.325 221 Q HA 0.437 4.837 4.340 0.099 0.000 0.270 221 Q C -0.972 175.080 176.000 0.087 0.000 1.020 221 Q CA -0.615 55.261 55.803 0.120 0.000 0.785 221 Q CB 1.726 30.521 28.738 0.094 0.000 1.259 221 Q HN 0.760 nan 8.270 nan 0.000 0.452 222 E N 1.974 122.204 120.200 0.051 0.000 2.316 222 E HA 0.346 4.755 4.350 0.099 0.000 0.275 222 E C -1.350 175.164 176.600 -0.143 0.000 1.029 222 E CA 0.282 56.622 56.400 -0.099 0.000 0.871 222 E CB 1.235 30.910 29.700 -0.042 0.000 1.022 222 E HN 0.470 nan 8.360 nan 0.000 0.418 223 S N 2.550 118.100 115.700 -0.249 0.000 2.656 223 S HA 0.246 4.775 4.470 0.099 0.000 0.273 223 S C -0.099 174.387 174.600 -0.189 0.000 1.168 223 S CA -0.613 57.487 58.200 -0.166 0.000 0.817 223 S CB 0.861 63.992 63.200 -0.114 0.000 1.146 223 S HN 0.547 nan 8.310 nan 0.000 0.475 224 E N 0.609 120.735 120.200 -0.124 0.000 2.268 224 E HA -0.035 4.374 4.350 0.099 0.000 0.195 224 E C 1.765 178.297 176.600 -0.112 0.000 0.995 224 E CA 1.535 57.870 56.400 -0.108 0.000 0.836 224 E CB -0.003 29.654 29.700 -0.071 0.000 0.763 224 E HN 0.515 nan 8.360 nan 0.000 0.491 225 S N -1.654 113.978 115.700 -0.113 0.000 2.441 225 S HA 0.395 4.925 4.470 0.099 0.000 0.224 225 S C 1.197 175.717 174.600 -0.132 0.000 1.043 225 S CA 0.273 58.416 58.200 -0.094 0.000 0.948 225 S CB 0.588 63.753 63.200 -0.058 0.000 0.810 225 S HN 0.318 nan 8.310 nan 0.000 0.504 226 G N 0.462 109.130 108.800 -0.220 0.000 2.513 226 G HA2 0.374 4.393 3.960 0.099 0.000 0.182 226 G HA3 0.374 4.393 3.960 0.099 0.000 0.182 226 G C -1.823 172.756 174.900 -0.535 0.000 1.190 226 G CA -0.945 43.941 45.100 -0.356 0.000 0.987 226 G HN 0.197 nan 8.290 nan 0.000 0.479 227 F N 1.164 121.022 119.950 -0.152 0.000 2.450 227 F HA 0.696 5.283 4.527 0.099 0.000 0.332 227 F C 0.433 176.140 175.800 -0.156 0.000 1.093 227 F CA -0.464 57.358 58.000 -0.298 0.000 1.003 227 F CB 2.622 41.134 39.000 -0.814 0.000 1.151 227 F HN 0.234 nan 8.300 nan 0.000 0.474 228 T N 4.163 118.779 114.554 0.103 0.000 2.791 228 T HA 0.401 4.811 4.350 0.099 0.000 0.288 228 T C -2.735 172.092 174.700 0.210 0.000 0.999 228 T CA -1.601 60.589 62.100 0.151 0.000 0.952 228 T CB 1.532 70.469 68.868 0.116 0.000 0.938 228 T HN 0.133 nan 8.240 nan 0.000 0.444 229 P HA 0.478 nan 4.420 nan 0.000 0.275 229 P C -0.802 176.806 177.300 0.512 0.000 1.228 229 P CA -0.458 62.907 63.100 0.443 0.000 0.786 229 P CB 0.600 32.534 31.700 0.391 0.000 0.927 230 I N 2.392 123.344 120.570 0.637 0.000 2.500 230 I HA 0.197 4.426 4.170 0.099 0.000 0.286 230 I C -0.415 176.008 176.117 0.511 0.000 1.063 230 I CA -1.144 60.455 61.300 0.498 0.000 1.062 230 I CB 1.775 39.968 38.000 0.321 0.000 1.223 230 I HN 0.159 nan 8.210 nan 0.000 0.435 231 L N 6.737 128.067 121.223 0.179 0.000 2.513 231 L HA 0.016 4.416 4.340 0.099 0.000 0.272 231 L C 0.407 177.187 176.870 -0.149 0.000 1.187 231 L CA 0.884 55.424 54.840 -0.499 0.000 0.895 231 L CB 0.401 41.959 42.059 -0.834 0.000 1.147 231 L HN 0.731 nan 8.230 nan 0.000 0.483 232 W N 5.740 126.894 121.300 -0.243 0.000 2.678 232 W HA 0.464 5.183 4.660 0.099 0.000 0.282 232 W C -0.101 176.320 176.519 -0.163 0.000 1.137 232 W CA 0.803 58.108 57.345 -0.067 0.000 1.515 232 W CB 0.440 30.002 29.460 0.169 0.000 1.101 232 W HN 0.663 nan 8.180 nan 0.000 0.564 233 A N 0.549 123.378 122.820 0.015 0.000 2.601 233 A HA 0.515 4.894 4.320 0.099 0.000 0.291 233 A C -1.618 175.792 177.584 -0.289 0.000 1.075 233 A CA -0.617 51.321 52.037 -0.165 0.000 0.671 233 A CB 1.316 20.283 19.000 -0.055 0.000 1.277 233 A HN 0.111 nan 8.150 nan 0.000 0.417 234 E N -0.087 119.857 120.200 -0.427 0.000 2.234 234 E HA 0.501 4.911 4.350 0.099 0.000 0.266 234 E C -2.063 174.241 176.600 -0.492 0.000 0.877 234 E CA -0.299 55.897 56.400 -0.341 0.000 0.758 234 E CB 2.126 31.674 29.700 -0.254 0.000 1.170 234 E HN 0.514 nan 8.360 nan 0.000 0.415 235 Y N 1.978 122.213 120.300 -0.109 0.000 2.805 235 Y HA 0.236 4.846 4.550 0.099 0.000 0.339 235 Y C -1.946 173.935 175.900 -0.032 0.000 1.012 235 Y CA -2.093 55.980 58.100 -0.044 0.000 1.262 235 Y CB 1.184 39.640 38.460 -0.008 0.000 1.100 235 Y HN 0.468 nan 8.280 nan 0.000 0.559 236 P HA -0.095 nan 4.420 nan 0.000 0.223 236 P C 0.156 177.352 177.300 -0.173 0.000 1.151 236 P CA 1.611 64.582 63.100 -0.215 0.000 0.787 236 P CB 0.194 31.610 31.700 -0.474 0.000 0.788 237 H N -4.060 115.133 119.070 0.205 0.000 2.487 237 H HA 0.159 4.774 4.556 0.099 0.000 0.290 237 H C -0.145 175.323 175.328 0.234 0.000 1.081 237 H CA -0.922 55.233 56.048 0.178 0.000 1.116 237 H CB -0.473 29.367 29.762 0.129 0.000 1.560 237 H HN 0.104 nan 8.280 nan 0.000 0.548 238 W N 2.753 124.150 121.300 0.161 0.000 2.417 238 W HA 0.004 4.723 4.660 0.098 0.000 0.332 238 W C 0.250 176.832 176.519 0.106 0.000 1.413 238 W CA 0.147 57.565 57.345 0.122 0.000 1.299 238 W CB 0.500 30.018 29.460 0.097 0.000 1.304 238 W HN 0.261 nan 8.180 nan 0.000 0.565 239 E N 3.271 123.204 120.200 -0.446 0.000 2.538 239 E HA 0.234 4.644 4.350 0.099 0.000 0.207 239 E C 1.179 177.316 176.600 -0.772 0.000 1.002 239 E CA 0.432 56.547 56.400 -0.475 0.000 0.952 239 E CB 0.616 30.202 29.700 -0.190 0.000 1.031 239 E HN 0.798 nan 8.360 nan 0.000 0.476 240 G N 2.159 110.063 108.800 -1.493 0.000 2.173 240 G HA2 -0.169 3.851 3.960 0.099 0.000 0.142 240 G HA3 -0.169 3.851 3.960 0.099 0.000 0.142 240 G C -0.022 174.741 174.900 -0.227 0.000 1.019 240 G CA -0.390 44.141 45.100 -0.947 0.000 0.699 240 G HN 0.175 nan 8.290 nan 0.000 0.495 241 E N 1.275 121.432 120.200 -0.072 0.000 2.369 241 E HA 0.455 4.865 4.350 0.099 0.000 0.255 241 E C 1.327 178.129 176.600 0.337 0.000 1.172 241 E CA -0.495 56.009 56.400 0.174 0.000 0.932 241 E CB 1.062 30.845 29.700 0.137 0.000 1.040 241 E HN 0.976 nan 8.360 nan 0.000 0.454 242 I N -1.507 119.174 120.570 0.185 0.000 2.752 242 I HA 0.137 4.367 4.170 0.099 0.000 0.287 242 I C -0.023 176.098 176.117 0.007 0.000 1.188 242 I CA -0.144 61.230 61.300 0.123 0.000 1.427 242 I CB -0.038 38.039 38.000 0.128 0.000 1.365 242 I HN 0.305 nan 8.210 nan 0.000 0.585 243 I N 6.066 126.553 120.570 -0.138 0.000 2.365 243 I HA 0.458 4.687 4.170 0.099 0.000 0.291 243 I C 0.152 176.116 176.117 -0.254 0.000 1.004 243 I CA -0.356 60.726 61.300 -0.364 0.000 1.311 243 I CB 0.977 38.627 38.000 -0.583 0.000 1.401 243 I HN 0.707 nan 8.210 nan 0.000 0.491 244 R N 4.418 124.721 120.500 -0.328 0.000 2.774 244 R HA 0.475 4.874 4.340 0.099 0.000 0.272 244 R C -1.427 174.605 176.300 -0.446 0.000 1.000 244 R CA -0.724 55.198 56.100 -0.298 0.000 0.906 244 R CB 1.429 31.546 30.300 -0.306 0.000 1.227 244 R HN 0.268 nan 8.270 nan 0.000 0.468 245 F N 2.151 121.858 119.950 -0.405 0.000 2.499 245 F HA 0.214 4.800 4.527 0.098 0.000 0.353 245 F C 0.517 176.167 175.800 -0.249 0.000 1.196 245 F CA -0.124 57.500 58.000 -0.626 0.000 1.244 245 F CB 0.193 38.573 39.000 -1.035 0.000 1.577 245 F HN 0.259 nan 8.300 nan 0.000 0.614 246 E N 0.943 121.243 120.200 0.166 0.000 2.369 246 E HA 0.524 4.933 4.350 0.099 0.000 0.255 246 E C 0.241 177.091 176.600 0.418 0.000 1.172 246 E CA -0.243 56.290 56.400 0.222 0.000 0.932 246 E CB 1.206 31.026 29.700 0.201 0.000 1.040 246 E HN 0.489 nan 8.360 nan 0.000 0.454 247 T N -3.428 111.260 114.554 0.222 0.000 2.711 247 T HA 0.091 4.501 4.350 0.099 0.000 0.302 247 T C 0.740 175.491 174.700 0.086 0.000 1.373 247 T CA -0.875 61.318 62.100 0.155 0.000 1.000 247 T CB 1.381 70.346 68.868 0.163 0.000 1.483 247 T HN 0.586 nan 8.240 nan 0.000 0.499 248 E N 0.564 120.789 120.200 0.042 0.000 2.051 248 E HA -0.232 4.178 4.350 0.099 0.000 0.192 248 E C 1.471 178.109 176.600 0.063 0.000 0.991 248 E CA 2.080 58.501 56.400 0.036 0.000 0.799 248 E CB -0.178 29.527 29.700 0.007 0.000 0.748 248 E HN 0.765 nan 8.360 nan 0.000 0.449 249 E N 0.112 120.355 120.200 0.071 0.000 2.058 249 E HA -0.180 4.229 4.350 0.099 0.000 0.194 249 E C 2.213 178.899 176.600 0.144 0.000 0.997 249 E CA 1.874 58.332 56.400 0.097 0.000 0.801 249 E CB -0.511 29.246 29.700 0.095 0.000 0.746 249 E HN 0.151 nan 8.360 nan 0.000 0.450 250 T N 0.640 115.280 114.554 0.144 0.000 2.665 250 T HA -0.187 4.222 4.350 0.099 0.000 0.268 250 T C 1.809 176.631 174.700 0.203 0.000 1.035 250 T CA 1.550 63.757 62.100 0.178 0.000 1.151 250 T CB -0.175 68.720 68.868 0.045 0.000 0.862 250 T HN 0.136 nan 8.240 nan 0.000 0.438 251 R N 0.613 121.195 120.500 0.136 0.000 2.073 251 R HA -0.051 4.348 4.340 0.099 0.000 0.234 251 R C 2.574 178.942 176.300 0.113 0.000 1.134 251 R CA 0.999 57.170 56.100 0.119 0.000 0.952 251 R CB -0.150 30.203 30.300 0.088 0.000 0.850 251 R HN 0.276 nan 8.270 nan 0.000 0.433 252 K N 1.041 121.501 120.400 0.099 0.000 2.009 252 K HA -0.170 4.209 4.320 0.099 0.000 0.210 252 K C 2.105 178.762 176.600 0.096 0.000 1.049 252 K CA 1.023 57.360 56.287 0.083 0.000 0.929 252 K CB -0.876 31.667 32.500 0.071 0.000 0.714 252 K HN 0.093 nan 8.250 nan 0.000 0.440 253 L N 2.156 123.454 121.223 0.125 0.000 2.079 253 L HA -0.185 4.214 4.340 0.099 0.000 0.210 253 L C 1.952 178.882 176.870 0.101 0.000 1.081 253 L CA 1.782 56.691 54.840 0.116 0.000 0.752 253 L CB -0.305 41.814 42.059 0.100 0.000 0.896 253 L HN 0.259 nan 8.230 nan 0.000 0.433 254 E N -1.159 119.125 120.200 0.139 0.000 2.216 254 E HA -0.122 4.287 4.350 0.099 0.000 0.192 254 E C 2.101 178.762 176.600 0.102 0.000 0.988 254 E CA 0.436 56.917 56.400 0.135 0.000 0.834 254 E CB 0.084 29.892 29.700 0.180 0.000 0.772 254 E HN 0.392 nan 8.360 nan 0.000 0.479 255 I N 1.254 121.877 120.570 0.089 0.000 2.353 255 I HA -0.138 4.091 4.170 0.099 0.000 0.248 255 I C 2.110 178.257 176.117 0.049 0.000 1.119 255 I CA 1.147 62.487 61.300 0.066 0.000 1.417 255 I CB -0.650 37.385 38.000 0.058 0.000 1.078 255 I HN -0.016 nan 8.210 nan 0.000 0.421 256 S N -0.047 115.681 115.700 0.047 0.000 2.768 256 S HA 0.461 4.991 4.470 0.099 0.000 0.246 256 S C 0.547 175.158 174.600 0.018 0.000 1.006 256 S CA -0.080 58.133 58.200 0.022 0.000 1.075 256 S CB -0.512 62.694 63.200 0.010 0.000 0.786 256 S HN 0.386 nan 8.310 nan 0.000 0.468 257 G N 0.399 109.225 108.800 0.044 0.000 2.600 257 G HA2 0.558 4.577 3.960 0.099 0.000 0.293 257 G HA3 0.558 4.577 3.960 0.099 0.000 0.293 257 G C -1.459 173.486 174.900 0.076 0.000 1.408 257 G CA -1.045 44.090 45.100 0.057 0.000 0.782 257 G HN 0.300 nan 8.290 nan 0.000 0.482 258 M N 0.970 120.627 119.600 0.094 0.000 2.404 258 M HA 0.346 4.885 4.480 0.099 0.000 0.338 258 M C -2.498 173.873 176.300 0.119 0.000 1.150 258 M CA -1.625 53.732 55.300 0.095 0.000 1.016 258 M CB 2.464 35.117 32.600 0.089 0.000 1.672 258 M HN 0.121 nan 8.290 nan 0.000 0.448 259 P HA -0.007 nan 4.420 nan 0.000 0.267 259 P C 0.453 177.828 177.300 0.124 0.000 1.205 259 P CA -0.230 62.935 63.100 0.109 0.000 0.765 259 P CB 0.510 32.262 31.700 0.087 0.000 0.828 260 L N 4.876 126.183 121.223 0.140 0.000 2.051 260 L HA -0.180 4.219 4.340 0.099 0.000 0.214 260 L C 2.177 179.164 176.870 0.195 0.000 1.076 260 L CA 2.544 57.499 54.840 0.192 0.000 0.758 260 L CB -1.530 40.583 42.059 0.090 0.000 0.890 260 L HN 0.551 nan 8.230 nan 0.000 0.433 261 G N -1.994 106.865 108.800 0.098 0.000 2.535 261 G HA2 -0.219 3.801 3.960 0.099 0.000 0.218 261 G HA3 -0.219 3.801 3.960 0.099 0.000 0.218 261 G C 0.994 175.931 174.900 0.062 0.000 1.122 261 G CA 0.833 45.976 45.100 0.071 0.000 0.769 261 G HN 0.439 nan 8.290 nan 0.000 0.549 262 D N -0.629 119.810 120.400 0.065 0.000 2.360 262 D HA 0.124 4.823 4.640 0.099 0.000 0.210 262 D C 1.772 178.082 176.300 0.018 0.000 1.047 262 D CA 0.055 54.076 54.000 0.034 0.000 0.854 262 D CB 0.606 41.427 40.800 0.035 0.000 0.936 262 D HN 0.185 nan 8.370 nan 0.000 0.514 263 L N -1.217 120.003 121.223 -0.006 0.000 2.642 263 L HA 0.305 4.705 4.340 0.099 0.000 0.233 263 L C -0.092 176.465 176.870 -0.521 0.000 1.077 263 L CA 0.468 55.175 54.840 -0.222 0.000 0.879 263 L CB 0.167 42.083 42.059 -0.240 0.000 1.151 263 L HN -0.168 nan 8.230 nan 0.000 0.495 264 F N -1.966 117.916 119.950 -0.112 0.000 2.611 264 F HA 0.490 5.072 4.527 0.092 0.000 0.324 264 F C 0.259 175.940 175.800 -0.198 0.000 1.061 264 F CA -0.969 56.938 58.000 -0.155 0.000 0.954 264 F CB 1.151 40.102 39.000 -0.081 0.000 1.301 264 F HN -0.196 nan 8.300 nan 0.000 0.482 265 H N 2.449 121.614 119.070 0.157 0.000 2.519 265 H HA 0.446 5.060 4.556 0.097 0.000 0.316 265 H C -0.445 174.856 175.328 -0.044 0.000 1.065 265 H CA -0.376 55.691 56.048 0.032 0.000 1.264 265 H CB 1.410 31.168 29.762 -0.006 0.000 1.413 265 H HN 0.390 nan 8.280 nan 0.000 0.465 266 I N 5.235 125.820 120.570 0.026 0.000 2.282 266 I HA 0.154 4.384 4.170 0.099 0.000 0.290 266 I C 0.516 176.493 176.117 -0.233 0.000 1.090 266 I CA -0.443 60.759 61.300 -0.163 0.000 1.231 266 I CB 0.042 37.908 38.000 -0.223 0.000 1.434 266 I HN 0.185 nan 8.210 nan 0.000 0.487 267 R N 4.798 125.092 120.500 -0.343 0.000 2.607 267 R HA 0.611 5.010 4.340 0.099 0.000 0.261 267 R C -0.880 175.194 176.300 -0.377 0.000 1.051 267 R CA -0.747 55.150 56.100 -0.338 0.000 1.110 267 R CB 1.203 31.100 30.300 -0.671 0.000 1.158 267 R HN 0.232 nan 8.270 nan 0.000 0.543 268 F N -0.449 119.587 119.950 0.144 0.000 2.522 268 F HA 0.537 5.125 4.527 0.102 0.000 0.324 268 F C 0.773 176.852 175.800 0.465 0.000 1.077 268 F CA -0.756 57.409 58.000 0.275 0.000 0.944 268 F CB 1.598 40.709 39.000 0.185 0.000 1.175 268 F HN 0.541 nan 8.300 nan 0.000 0.468 269 A N 1.321 124.578 122.820 0.727 0.000 2.280 269 A HA 0.765 5.145 4.320 0.099 0.000 0.268 269 A C -0.372 177.494 177.584 0.470 0.000 1.111 269 A CA -0.147 52.303 52.037 0.688 0.000 0.814 269 A CB -0.017 19.455 19.000 0.787 0.000 1.093 269 A HN 0.909 nan 8.150 nan 0.000 0.498 270 A N 0.515 123.596 122.820 0.435 0.000 2.310 270 A HA 0.610 4.989 4.320 0.099 0.000 0.299 270 A C 0.403 178.193 177.584 0.343 0.000 1.147 270 A CA -0.717 51.446 52.037 0.210 0.000 0.818 270 A CB 0.309 19.219 19.000 -0.150 0.000 1.096 270 A HN 0.746 nan 8.150 nan 0.000 0.495 271 R N 1.528 122.165 120.500 0.228 0.000 2.577 271 R HA 0.272 4.672 4.340 0.099 0.000 0.269 271 R C 1.304 177.795 176.300 0.318 0.000 1.084 271 R CA -0.074 56.175 56.100 0.248 0.000 1.163 271 R CB 0.352 30.740 30.300 0.147 0.000 1.100 271 R HN 0.826 nan 8.270 nan 0.000 0.547 272 S N 2.343 118.207 115.700 0.273 0.000 2.378 272 S HA -0.148 4.382 4.470 0.099 0.000 0.229 272 S C -0.802 173.935 174.600 0.228 0.000 1.052 272 S CA 1.985 60.337 58.200 0.254 0.000 1.084 272 S CB -0.908 62.372 63.200 0.132 0.000 0.950 272 S HN 0.594 nan 8.310 nan 0.000 0.440 273 P HA -0.159 nan 4.420 nan 0.000 0.216 273 P C 1.145 178.506 177.300 0.101 0.000 1.153 273 P CA 1.276 64.441 63.100 0.108 0.000 0.858 273 P CB -0.073 31.672 31.700 0.076 0.000 0.789 274 E N -1.232 119.013 120.200 0.075 0.000 2.077 274 E HA -0.154 4.255 4.350 0.099 0.000 0.193 274 E C 2.030 178.616 176.600 -0.023 0.000 0.989 274 E CA 0.968 57.358 56.400 -0.016 0.000 0.800 274 E CB -0.454 29.175 29.700 -0.118 0.000 0.746 274 E HN 0.214 nan 8.360 nan 0.000 0.452 275 F N 1.154 121.143 119.950 0.066 0.000 2.146 275 F HA -0.119 4.466 4.527 0.097 0.000 0.298 275 F C 2.158 178.005 175.800 0.078 0.000 1.096 275 F CA 1.196 59.229 58.000 0.055 0.000 1.275 275 F CB -0.047 38.965 39.000 0.021 0.000 1.008 275 F HN -0.179 nan 8.300 nan 0.000 0.480 276 K N -0.012 120.538 120.400 0.250 0.000 2.515 276 K HA -0.133 4.246 4.320 0.099 0.000 0.196 276 K C 1.852 178.528 176.600 0.127 0.000 1.038 276 K CA 0.578 56.964 56.287 0.165 0.000 0.967 276 K CB -0.040 32.535 32.500 0.125 0.000 0.780 276 K HN 0.135 nan 8.250 nan 0.000 0.483 277 K N 0.050 120.523 120.400 0.122 0.000 2.284 277 K HA -0.040 4.340 4.320 0.099 0.000 0.198 277 K C 0.112 176.767 176.600 0.090 0.000 1.048 277 K CA 0.138 56.474 56.287 0.082 0.000 0.987 277 K CB 0.277 32.810 32.500 0.056 0.000 0.800 277 K HN 0.155 nan 8.250 nan 0.000 0.486 278 H N 1.765 120.854 119.070 0.032 0.000 2.848 278 H HA 0.046 4.662 4.556 0.100 0.000 0.317 278 H C -2.029 173.324 175.328 0.043 0.000 1.046 278 H CA -1.375 54.688 56.048 0.026 0.000 1.470 278 H CB 1.748 31.526 29.762 0.028 0.000 1.483 278 H HN 0.021 nan 8.280 nan 0.000 0.548 279 P HA -0.124 nan 4.420 nan 0.000 0.216 279 P C 0.895 178.212 177.300 0.029 0.000 1.150 279 P CA 1.641 64.696 63.100 -0.074 0.000 0.837 279 P CB 0.180 31.788 31.700 -0.155 0.000 0.786 280 A N -1.109 121.782 122.820 0.118 0.000 2.235 280 A HA 0.058 4.437 4.320 0.099 0.000 0.208 280 A C 0.866 178.576 177.584 0.211 0.000 1.172 280 A CA 0.322 52.477 52.037 0.197 0.000 0.786 280 A CB -0.817 18.346 19.000 0.271 0.000 0.804 280 A HN 0.030 nan 8.150 nan 0.000 0.479 281 V N 2.341 122.402 119.914 0.245 0.000 2.488 281 V HA 0.280 4.460 4.120 0.099 0.000 0.277 281 V C 0.143 176.326 176.094 0.149 0.000 1.046 281 V CA -0.333 62.088 62.300 0.201 0.000 0.986 281 V CB 0.668 32.634 31.823 0.238 0.000 0.989 281 V HN 0.417 nan 8.190 nan 0.000 0.475 282 R N 3.591 124.182 120.500 0.153 0.000 2.832 282 R HA 0.494 4.893 4.340 0.099 0.000 0.271 282 R C 0.257 176.674 176.300 0.195 0.000 0.996 282 R CA -0.804 55.373 56.100 0.128 0.000 0.977 282 R CB 1.513 31.857 30.300 0.073 0.000 1.168 282 R HN 0.558 nan 8.270 nan 0.000 0.482 283 K N 0.596 121.082 120.400 0.144 0.000 2.374 283 K HA 0.159 4.538 4.320 0.099 0.000 0.196 283 K C -0.231 176.473 176.600 0.173 0.000 1.023 283 K CA 0.461 56.857 56.287 0.181 0.000 1.103 283 K CB 0.618 33.179 32.500 0.102 0.000 0.848 283 K HN 0.462 nan 8.250 nan 0.000 0.528 284 E N 0.724 120.923 120.200 -0.002 0.000 2.367 284 E HA 0.257 4.666 4.350 0.099 0.000 0.273 284 E C -2.643 173.512 176.600 -0.741 0.000 0.903 284 E CA -2.429 53.809 56.400 -0.269 0.000 0.764 284 E CB 2.115 31.714 29.700 -0.168 0.000 1.252 284 E HN -0.147 nan 8.360 nan 0.000 0.446 285 P HA 0.318 nan 4.420 nan 0.000 0.282 285 P C -0.190 176.753 177.300 -0.595 0.000 1.286 285 P CA -0.057 62.216 63.100 -1.378 0.000 0.777 285 P CB 0.695 31.514 31.700 -1.470 0.000 1.184 286 G N -1.574 106.971 108.800 -0.425 0.000 2.320 286 G HA2 0.330 4.350 3.960 0.099 0.000 0.297 286 G HA3 0.330 4.350 3.960 0.099 0.000 0.297 286 G C -3.218 171.596 174.900 -0.143 0.000 1.344 286 G CA -0.812 44.153 45.100 -0.225 0.000 0.851 286 G HN 0.517 nan 8.290 nan 0.000 0.567 287 P HA 0.400 nan 4.420 nan 0.000 0.271 287 P C 1.118 178.396 177.300 -0.036 0.000 1.216 287 P CA 1.439 64.507 63.100 -0.053 0.000 0.776 287 P CB 1.148 32.823 31.700 -0.041 0.000 0.881 288 G N 1.922 110.711 108.800 -0.019 0.000 2.328 288 G HA2 -0.251 3.769 3.960 0.099 0.000 0.256 288 G HA3 -0.251 3.769 3.960 0.099 0.000 0.256 288 G C 0.186 175.081 174.900 -0.008 0.000 1.014 288 G CA 0.113 45.206 45.100 -0.012 0.000 0.620 288 G HN 0.517 nan 8.290 nan 0.000 0.530 289 L N 0.559 121.784 121.223 0.004 0.000 2.417 289 L HA 0.629 5.029 4.340 0.099 0.000 0.268 289 L C 0.591 177.527 176.870 0.110 0.000 1.158 289 L CA -0.479 54.393 54.840 0.054 0.000 0.819 289 L CB 1.381 43.482 42.059 0.070 0.000 1.112 289 L HN 0.040 nan 8.230 nan 0.000 0.458 290 V N 3.676 123.624 119.914 0.056 0.000 2.769 290 V HA 0.501 4.680 4.120 0.099 0.000 0.312 290 V C -2.149 173.879 176.094 -0.109 0.000 1.061 290 V CA -1.844 60.403 62.300 -0.088 0.000 0.931 290 V CB 2.963 34.477 31.823 -0.515 0.000 1.010 290 V HN 0.613 nan 8.190 nan 0.000 0.433 291 P HA 0.159 nan 4.420 nan 0.000 0.275 291 P C -0.652 176.341 177.300 -0.512 0.000 1.227 291 P CA 0.001 62.718 63.100 -0.638 0.000 0.781 291 P CB 1.148 32.410 31.700 -0.731 0.000 0.906 292 V N 5.056 124.609 119.914 -0.602 0.000 2.387 292 V HA 0.037 4.217 4.120 0.099 0.000 0.260 292 V C 1.014 176.772 176.094 -0.559 0.000 1.054 292 V CA -0.106 61.815 62.300 -0.632 0.000 0.967 292 V CB -0.475 30.845 31.823 -0.838 0.000 1.036 292 V HN 0.367 nan 8.190 nan 0.000 0.481 293 L N 5.477 126.338 121.223 -0.603 0.000 2.467 293 L HA 0.450 4.849 4.340 0.099 0.000 0.270 293 L C 0.881 177.495 176.870 -0.427 0.000 1.205 293 L CA 0.210 54.648 54.840 -0.671 0.000 0.828 293 L CB 0.697 41.964 42.059 -1.319 0.000 1.101 293 L HN 0.805 nan 8.230 nan 0.000 0.479 294 T N -2.244 112.162 114.554 -0.247 0.000 2.693 294 T HA 0.380 4.789 4.350 0.099 0.000 0.278 294 T C 1.017 175.739 174.700 0.036 0.000 0.994 294 T CA -0.131 61.951 62.100 -0.031 0.000 1.033 294 T CB 1.169 69.996 68.868 -0.070 0.000 1.342 294 T HN 0.582 nan 8.240 nan 0.000 0.538 295 G N 0.002 108.802 108.800 -0.000 0.000 2.450 295 G HA2 -0.158 3.861 3.960 0.099 0.000 0.220 295 G HA3 -0.158 3.861 3.960 0.099 0.000 0.220 295 G C 1.429 176.244 174.900 -0.141 0.000 1.130 295 G CA 0.279 45.347 45.100 -0.053 0.000 0.760 295 G HN 0.750 nan 8.290 nan 0.000 0.557 296 R N 0.033 120.371 120.500 -0.270 0.000 2.328 296 R HA 0.018 4.417 4.340 0.099 0.000 0.207 296 R C 1.404 177.491 176.300 -0.354 0.000 1.056 296 R CA 0.950 56.785 56.100 -0.441 0.000 1.016 296 R CB -0.195 29.551 30.300 -0.924 0.000 0.872 296 R HN 0.398 nan 8.270 nan 0.000 0.471 297 N N 0.081 118.648 118.700 -0.223 0.000 2.299 297 N HA 0.011 4.810 4.740 0.099 0.000 0.187 297 N C -0.424 174.970 175.510 -0.194 0.000 1.099 297 N CA -0.046 52.886 53.050 -0.197 0.000 0.867 297 N CB 0.425 38.742 38.487 -0.284 0.000 0.974 297 N HN -0.025 nan 8.380 nan 0.000 0.477 298 L N 1.357 122.517 121.223 -0.105 0.000 2.257 298 L HA 0.377 4.777 4.340 0.099 0.000 0.290 298 L C -0.747 175.934 176.870 -0.316 0.000 1.044 298 L CA -0.219 54.552 54.840 -0.115 0.000 0.810 298 L CB 0.402 42.445 42.059 -0.026 0.000 1.193 298 L HN -0.167 nan 8.230 nan 0.000 0.425 299 K N 4.840 124.927 120.400 -0.522 0.000 2.306 299 K HA 0.587 4.967 4.320 0.099 0.000 0.236 299 K C -2.605 173.702 176.600 -0.488 0.000 1.013 299 K CA -2.354 53.522 56.287 -0.684 0.000 0.857 299 K CB 0.981 32.602 32.500 -1.465 0.000 1.214 299 K HN 0.243 nan 8.250 nan 0.000 0.449 300 P HA 0.104 nan 4.420 nan 0.000 0.267 300 P C 0.387 177.685 177.300 -0.004 0.000 1.328 300 P CA 0.711 63.731 63.100 -0.133 0.000 0.990 300 P CB -0.116 31.545 31.700 -0.065 0.000 1.168 301 G N 1.666 110.483 108.800 0.028 0.000 2.195 301 G HA2 -0.128 3.892 3.960 0.099 0.000 0.224 301 G HA3 -0.128 3.892 3.960 0.099 0.000 0.224 301 G C -0.377 174.730 174.900 0.345 0.000 0.990 301 G CA -0.287 44.928 45.100 0.192 0.000 0.639 301 G HN 0.523 nan 8.290 nan 0.000 0.514 302 W N -1.117 120.188 121.300 0.007 0.000 3.005 302 W HA 0.730 5.445 4.660 0.093 0.000 0.343 302 W C -1.197 175.285 176.519 -0.063 0.000 1.243 302 W CA -0.982 56.361 57.345 -0.004 0.000 1.186 302 W CB 0.755 30.215 29.460 -0.000 0.000 1.453 302 W HN 0.428 nan 8.180 nan 0.000 0.575 303 V N 1.479 121.445 119.914 0.085 0.000 2.680 303 V HA 0.197 4.377 4.120 0.099 0.000 0.309 303 V C -0.882 175.033 176.094 -0.298 0.000 1.052 303 V CA -0.320 61.811 62.300 -0.282 0.000 0.908 303 V CB 1.763 33.241 31.823 -0.574 0.000 1.001 303 V HN 0.490 nan 8.190 nan 0.000 0.431 304 D N 2.267 122.488 120.400 -0.299 0.000 2.479 304 D HA 0.259 4.958 4.640 0.099 0.000 0.218 304 D C 0.249 176.414 176.300 -0.225 0.000 1.131 304 D CA -0.205 53.741 54.000 -0.090 0.000 0.916 304 D CB 0.519 41.313 40.800 -0.009 0.000 1.022 304 D HN 0.469 nan 8.370 nan 0.000 0.515 305 Y N 1.288 121.531 120.300 -0.094 0.000 2.583 305 Y HA 0.034 4.644 4.550 0.101 0.000 0.293 305 Y C 1.870 177.735 175.900 -0.057 0.000 1.157 305 Y CA 0.322 58.286 58.100 -0.227 0.000 1.315 305 Y CB 0.257 38.450 38.460 -0.444 0.000 1.021 305 Y HN 0.376 nan 8.280 nan 0.000 0.536 306 E N 0.287 120.552 120.200 0.109 0.000 2.216 306 E HA -0.001 4.408 4.350 0.099 0.000 0.192 306 E C 0.428 177.037 176.600 0.014 0.000 0.973 306 E CA 0.300 56.757 56.400 0.094 0.000 0.851 306 E CB 0.114 29.876 29.700 0.104 0.000 0.804 306 E HN 0.224 nan 8.360 nan 0.000 0.477 307 K N 2.417 122.787 120.400 -0.049 0.000 2.262 307 K HA 0.085 4.464 4.320 0.099 0.000 0.282 307 K C -0.112 176.245 176.600 -0.406 0.000 1.066 307 K CA -0.296 55.872 56.287 -0.198 0.000 0.901 307 K CB 0.509 32.908 32.500 -0.169 0.000 1.089 307 K HN -0.165 nan 8.250 nan 0.000 0.476 308 N N 2.896 121.322 118.700 -0.457 0.000 2.458 308 N HA 0.034 4.833 4.740 0.099 0.000 0.270 308 N C -0.519 174.647 175.510 -0.572 0.000 1.102 308 N CA 0.210 52.925 53.050 -0.557 0.000 0.967 308 N CB 0.661 38.706 38.487 -0.736 0.000 1.078 308 N HN 0.647 nan 8.380 nan 0.000 0.471 309 H N -0.130 118.790 119.070 -0.249 0.000 3.058 309 H HA 0.157 4.771 4.556 0.097 0.000 0.266 309 H C 1.113 176.340 175.328 -0.168 0.000 1.135 309 H CA 0.002 55.950 56.048 -0.166 0.000 1.174 309 H CB 0.777 30.454 29.762 -0.141 0.000 1.581 309 H HN 0.590 nan 8.280 nan 0.000 0.553 310 S N -1.384 114.220 115.700 -0.160 0.000 2.497 310 S HA 0.224 4.753 4.470 0.099 0.000 0.221 310 S C 1.884 176.394 174.600 -0.150 0.000 1.037 310 S CA 0.301 58.399 58.200 -0.170 0.000 0.920 310 S CB 0.499 63.529 63.200 -0.282 0.000 0.800 310 S HN 0.466 nan 8.310 nan 0.000 0.505 311 G N 1.192 109.872 108.800 -0.200 0.000 2.143 311 G HA2 -0.206 3.813 3.960 0.099 0.000 0.248 311 G HA3 -0.206 3.813 3.960 0.099 0.000 0.248 311 G C -0.247 174.641 174.900 -0.019 0.000 0.991 311 G CA 0.466 45.533 45.100 -0.056 0.000 0.689 311 G HN 0.531 nan 8.290 nan 0.000 0.522 312 L N -1.501 119.582 121.223 -0.234 0.000 2.381 312 L HA 0.863 5.262 4.340 0.099 0.000 0.268 312 L C -0.473 176.208 176.870 -0.314 0.000 0.997 312 L CA -1.280 53.492 54.840 -0.113 0.000 0.818 312 L CB 1.552 43.515 42.059 -0.160 0.000 1.310 312 L HN 0.124 nan 8.230 nan 0.000 0.416 313 W N 3.835 125.078 121.300 -0.094 0.000 3.032 313 W HA 0.793 5.511 4.660 0.097 0.000 0.335 313 W C -0.355 176.119 176.519 -0.075 0.000 1.154 313 W CA -0.559 56.723 57.345 -0.105 0.000 1.204 313 W CB 1.746 31.158 29.460 -0.079 0.000 1.416 313 W HN 0.351 nan 8.180 nan 0.000 0.521 314 M N 1.665 121.339 119.600 0.122 0.000 2.603 314 M HA 0.591 5.130 4.480 0.099 0.000 0.275 314 M C -2.993 173.317 176.300 0.017 0.000 1.226 314 M CA -2.085 53.261 55.300 0.076 0.000 0.870 314 M CB 2.948 35.584 32.600 0.061 0.000 1.716 314 M HN 0.029 nan 8.290 nan 0.000 0.482 315 P HA 0.071 nan 4.420 nan 0.000 0.270 315 P C -0.323 176.948 177.300 -0.049 0.000 1.242 315 P CA 0.254 63.349 63.100 -0.008 0.000 0.768 315 P CB 1.139 32.851 31.700 0.021 0.000 0.820 316 K N 3.712 124.046 120.400 -0.110 0.000 2.107 316 K HA -0.248 4.132 4.320 0.099 0.000 0.211 316 K C 1.143 177.705 176.600 -0.065 0.000 1.049 316 K CA 2.073 58.266 56.287 -0.156 0.000 0.927 316 K CB -0.013 32.356 32.500 -0.218 0.000 0.714 316 K HN 0.287 nan 8.250 nan 0.000 0.452 317 E N 0.074 120.257 120.200 -0.028 0.000 2.204 317 E HA -0.122 4.287 4.350 0.099 0.000 0.195 317 E C 1.539 178.149 176.600 0.016 0.000 0.990 317 E CA 1.045 57.447 56.400 0.004 0.000 0.821 317 E CB 0.007 29.714 29.700 0.012 0.000 0.750 317 E HN 0.298 nan 8.360 nan 0.000 0.477 318 R N 0.191 120.699 120.500 0.014 0.000 2.320 318 R HA 0.278 4.677 4.340 0.099 0.000 0.211 318 R C 1.686 177.964 176.300 -0.036 0.000 0.931 318 R CA 0.467 56.584 56.100 0.028 0.000 1.071 318 R CB 0.192 30.554 30.300 0.102 0.000 1.025 318 R HN 0.119 nan 8.270 nan 0.000 0.495 319 A N 1.922 124.731 122.820 -0.018 0.000 1.930 319 A HA -0.169 4.210 4.320 0.099 0.000 0.217 319 A C 1.773 179.397 177.584 0.066 0.000 1.175 319 A CA 1.105 53.158 52.037 0.028 0.000 0.627 319 A CB -0.108 18.930 19.000 0.065 0.000 0.815 319 A HN 0.198 nan 8.150 nan 0.000 0.443 320 K N 0.088 120.509 120.400 0.035 0.000 2.218 320 K HA -0.214 4.165 4.320 0.099 0.000 0.205 320 K C 1.588 178.148 176.600 -0.066 0.000 1.046 320 K CA 1.622 57.895 56.287 -0.024 0.000 0.933 320 K CB -0.241 32.257 32.500 -0.003 0.000 0.728 320 K HN 0.653 nan 8.250 nan 0.000 0.454 321 E N 0.453 120.633 120.200 -0.033 0.000 2.268 321 E HA -0.137 4.272 4.350 0.099 0.000 0.195 321 E C 1.649 178.210 176.600 -0.065 0.000 0.995 321 E CA 0.710 57.106 56.400 -0.007 0.000 0.836 321 E CB 0.025 29.803 29.700 0.130 0.000 0.763 321 E HN 0.217 nan 8.360 nan 0.000 0.491 322 L N -0.408 120.726 121.223 -0.148 0.000 2.286 322 L HA 0.105 4.504 4.340 0.099 0.000 0.203 322 L C 0.641 177.317 176.870 -0.323 0.000 1.068 322 L CA 0.616 55.326 54.840 -0.216 0.000 0.811 322 L CB 0.472 42.349 42.059 -0.303 0.000 0.989 322 L HN -0.159 nan 8.230 nan 0.000 0.467 323 R N -0.067 120.130 120.500 -0.506 0.000 2.549 323 R HA 0.130 4.530 4.340 0.099 0.000 0.291 323 R C -0.249 175.536 176.300 -0.858 0.000 1.164 323 R CA -0.254 55.274 56.100 -0.952 0.000 0.973 323 R CB 1.266 30.373 30.300 -1.989 0.000 1.210 323 R HN 0.185 nan 8.270 nan 0.000 0.422 324 D N 1.702 121.807 120.400 -0.492 0.000 2.158 324 D HA -0.256 4.443 4.640 0.099 0.000 0.197 324 D C 1.397 177.566 176.300 -0.219 0.000 0.995 324 D CA 1.560 55.407 54.000 -0.254 0.000 0.846 324 D CB -0.419 40.315 40.800 -0.109 0.000 0.941 324 D HN 0.582 nan 8.370 nan 0.000 0.456 325 F N -0.815 118.999 119.950 -0.227 0.000 2.494 325 F HA -0.008 4.575 4.527 0.094 0.000 0.298 325 F C 1.343 177.085 175.800 -0.096 0.000 1.106 325 F CA 0.010 57.875 58.000 -0.225 0.000 1.452 325 F CB -0.973 37.810 39.000 -0.362 0.000 1.085 325 F HN -0.147 nan 8.300 nan 0.000 0.569 326 Y N 1.353 121.545 120.300 -0.180 0.000 2.352 326 Y HA 0.098 4.705 4.550 0.095 0.000 0.292 326 Y C 2.520 178.499 175.900 0.131 0.000 1.136 326 Y CA 0.129 58.257 58.100 0.048 0.000 1.227 326 Y CB -1.169 37.256 38.460 -0.058 0.000 0.991 326 Y HN 0.278 nan 8.280 nan 0.000 0.545 327 A N -0.994 121.953 122.820 0.211 0.000 2.208 327 A HA 0.067 4.446 4.320 0.099 0.000 0.209 327 A C 0.866 178.556 177.584 0.177 0.000 1.161 327 A CA 0.611 52.745 52.037 0.163 0.000 0.782 327 A CB -0.546 18.511 19.000 0.096 0.000 0.816 327 A HN 0.177 nan 8.150 nan 0.000 0.477 328 T N 2.095 116.783 114.554 0.223 0.000 2.770 328 T HA 0.465 4.874 4.350 0.099 0.000 0.283 328 T C -2.939 171.924 174.700 0.272 0.000 0.988 328 T CA -1.258 60.971 62.100 0.214 0.000 0.957 328 T CB 1.580 70.555 68.868 0.179 0.000 0.930 328 T HN -0.060 nan 8.240 nan 0.000 0.443 329 P HA 0.111 nan 4.420 nan 0.000 0.263 329 P C -0.298 176.773 177.300 -0.382 0.000 1.195 329 P CA 0.133 63.184 63.100 -0.081 0.000 0.762 329 P CB 0.278 32.010 31.700 0.052 0.000 0.799 330 H N 1.716 120.330 119.070 -0.760 0.000 2.942 330 H HA 0.467 5.082 4.556 0.099 0.000 0.316 330 H C -1.351 173.451 175.328 -0.877 0.000 1.323 330 H CA -1.276 54.254 56.048 -0.863 0.000 1.144 330 H CB 0.450 30.053 29.762 -0.264 0.000 1.866 330 H HN 0.152 nan 8.280 nan 0.000 0.545 331 L N 1.478 122.488 121.223 -0.356 0.000 2.331 331 L HA 0.362 4.761 4.340 0.099 0.000 0.278 331 L C -0.885 175.852 176.870 -0.221 0.000 1.106 331 L CA -0.252 54.504 54.840 -0.140 0.000 0.824 331 L CB 0.731 42.794 42.059 0.006 0.000 1.142 331 L HN 0.447 nan 8.230 nan 0.000 0.443 332 V N 6.095 125.820 119.914 -0.316 0.000 2.444 332 V HA 0.486 4.665 4.120 0.099 0.000 0.294 332 V C -0.389 175.481 176.094 -0.373 0.000 1.022 332 V CA -0.662 61.358 62.300 -0.466 0.000 0.850 332 V CB 1.703 33.030 31.823 -0.828 0.000 0.992 332 V HN 0.536 nan 8.190 nan 0.000 0.426 333 V N 3.845 123.564 119.914 -0.323 0.000 2.513 333 V HA 0.763 4.942 4.120 0.099 0.000 0.299 333 V C 0.596 176.598 176.094 -0.155 0.000 1.035 333 V CA -0.615 61.571 62.300 -0.191 0.000 0.889 333 V CB 1.886 33.629 31.823 -0.133 0.000 0.988 333 V HN 0.988 nan 8.190 nan 0.000 0.440 334 A N 2.831 125.562 122.820 -0.149 0.000 2.351 334 A HA 0.479 4.858 4.320 0.099 0.000 0.257 334 A C 0.641 178.209 177.584 -0.026 0.000 1.087 334 A CA 0.068 51.991 52.037 -0.189 0.000 0.798 334 A CB -0.017 18.890 19.000 -0.155 0.000 1.033 334 A HN 1.211 nan 8.150 nan 0.000 0.488 335 H N -0.594 118.393 119.070 -0.137 0.000 3.230 335 H HA 0.130 4.747 4.556 0.100 0.000 0.259 335 H C 0.565 175.835 175.328 -0.097 0.000 1.195 335 H CA 0.544 56.522 56.048 -0.117 0.000 1.112 335 H CB -0.046 29.421 29.762 -0.492 0.000 1.638 335 H HN 0.646 nan 8.280 nan 0.000 0.624 336 T N -0.693 113.892 114.554 0.053 0.000 3.045 336 T HA 0.059 4.468 4.350 0.099 0.000 0.239 336 T C 1.453 176.196 174.700 0.072 0.000 1.008 336 T CA -0.089 62.067 62.100 0.093 0.000 1.143 336 T CB -0.157 68.709 68.868 -0.003 0.000 0.894 336 T HN -0.049 nan 8.240 nan 0.000 0.451 337 K N 2.450 122.856 120.400 0.010 0.000 2.732 337 K HA 0.381 4.760 4.320 0.099 0.000 0.206 337 K C 1.161 177.774 176.600 0.022 0.000 0.992 337 K CA 0.582 56.866 56.287 -0.004 0.000 1.035 337 K CB -1.166 31.307 32.500 -0.045 0.000 0.843 337 K HN 0.750 nan 8.250 nan 0.000 0.488 338 G N -0.759 108.083 108.800 0.070 0.000 2.725 338 G HA2 -0.250 3.769 3.960 0.099 0.000 0.220 338 G HA3 -0.250 3.769 3.960 0.099 0.000 0.220 338 G C -0.251 174.688 174.900 0.066 0.000 1.357 338 G CA -0.497 44.640 45.100 0.062 0.000 0.866 338 G HN 0.074 nan 8.290 nan 0.000 0.548 339 T N 1.699 116.272 114.554 0.032 0.000 4.219 339 T HA 0.465 4.875 4.350 0.099 0.000 0.263 339 T C 0.666 175.369 174.700 0.004 0.000 1.217 339 T CA 0.967 63.078 62.100 0.018 0.000 1.145 339 T CB -0.477 68.386 68.868 -0.010 0.000 1.298 339 T HN 0.671 nan 8.240 nan 0.000 0.999 340 R N 0.929 121.433 120.500 0.008 0.000 2.739 340 R HA 0.583 4.983 4.340 0.099 0.000 0.271 340 R C -1.805 174.480 176.300 -0.026 0.000 1.010 340 R CA -0.686 55.404 56.100 -0.016 0.000 0.897 340 R CB 1.652 31.938 30.300 -0.023 0.000 1.236 340 R HN 0.152 nan 8.270 nan 0.000 0.466 341 V N 3.497 123.378 119.914 -0.056 0.000 2.293 341 V HA 0.337 4.516 4.120 0.099 0.000 0.275 341 V C -0.572 175.464 176.094 -0.098 0.000 1.021 341 V CA -0.667 61.584 62.300 -0.081 0.000 0.815 341 V CB 1.286 33.038 31.823 -0.118 0.000 1.025 341 V HN 0.407 nan 8.190 nan 0.000 0.448 342 V N 4.402 124.260 119.914 -0.094 0.000 2.334 342 V HA 0.845 5.025 4.120 0.099 0.000 0.281 342 V C 0.383 176.400 176.094 -0.128 0.000 1.016 342 V CA -0.280 61.952 62.300 -0.112 0.000 0.832 342 V CB 1.385 33.135 31.823 -0.121 0.000 0.999 342 V HN 0.904 nan 8.190 nan 0.000 0.439 343 A N 4.169 126.919 122.820 -0.117 0.000 2.413 343 A HA 1.057 5.436 4.320 0.099 0.000 0.307 343 A C -0.351 177.195 177.584 -0.063 0.000 1.087 343 A CA -0.181 51.790 52.037 -0.109 0.000 0.750 343 A CB 2.036 20.976 19.000 -0.100 0.000 1.296 343 A HN 1.489 nan 8.150 nan 0.000 0.423 344 A N 0.755 123.545 122.820 -0.050 0.000 2.606 344 A HA 0.676 5.056 4.320 0.099 0.000 0.293 344 A C -1.640 176.008 177.584 0.107 0.000 1.082 344 A CA -0.338 51.723 52.037 0.041 0.000 0.685 344 A CB 0.906 19.903 19.000 -0.005 0.000 1.284 344 A HN 1.432 nan 8.150 nan 0.000 0.408 345 W N 2.498 123.802 121.300 0.005 0.000 2.329 345 W HA 0.397 5.085 4.660 0.046 0.000 0.312 345 W C -1.254 175.308 176.519 0.072 0.000 1.054 345 W CA -0.147 57.212 57.345 0.022 0.000 1.245 345 W CB 1.435 30.934 29.460 0.064 0.000 1.255 345 W HN 0.794 nan 8.180 nan 0.000 0.436 346 D N 4.697 124.859 120.400 -0.398 0.000 2.498 346 D HA -0.073 4.626 4.640 0.099 0.000 0.229 346 D C 1.560 177.742 176.300 -0.196 0.000 1.188 346 D CA 0.294 54.216 54.000 -0.130 0.000 1.028 346 D CB 0.383 41.112 40.800 -0.118 0.000 1.087 346 D HN 0.616 nan 8.370 nan 0.000 0.510 347 E N 2.409 122.673 120.200 0.108 0.000 2.204 347 E HA -0.169 4.241 4.350 0.099 0.000 0.194 347 E C 1.180 177.860 176.600 0.133 0.000 0.989 347 E CA 0.587 57.119 56.400 0.221 0.000 0.824 347 E CB 0.056 29.999 29.700 0.405 0.000 0.756 347 E HN 0.332 nan 8.360 nan 0.000 0.477 348 R N 0.431 120.961 120.500 0.051 0.000 2.276 348 R HA 0.245 4.644 4.340 0.099 0.000 0.196 348 R C 0.373 176.765 176.300 0.153 0.000 0.961 348 R CA 0.490 56.573 56.100 -0.028 0.000 1.024 348 R CB 0.205 30.240 30.300 -0.442 0.000 0.940 348 R HN 0.226 nan 8.270 nan 0.000 0.480 349 A N 1.042 123.987 122.820 0.207 0.000 2.429 349 A HA -0.223 4.156 4.320 0.099 0.000 0.290 349 A C -0.782 177.028 177.584 0.376 0.000 1.439 349 A CA 0.462 52.672 52.037 0.288 0.000 0.731 349 A CB -1.901 17.236 19.000 0.229 0.000 1.138 349 A HN 0.307 nan 8.150 nan 0.000 0.384 350 Y N 0.872 121.264 120.300 0.153 0.000 2.432 350 Y HA 0.629 5.236 4.550 0.096 0.000 0.322 350 Y C -1.750 174.061 175.900 -0.148 0.000 1.246 350 Y CA -2.017 56.066 58.100 -0.030 0.000 1.268 350 Y CB 1.063 39.465 38.460 -0.096 0.000 1.276 350 Y HN 0.404 nan 8.280 nan 0.000 0.499 351 P HA 0.086 nan 4.420 nan 0.000 0.285 351 P C -1.341 175.620 177.300 -0.564 0.000 1.259 351 P CA -0.169 62.569 63.100 -0.605 0.000 0.794 351 P CB 0.780 32.245 31.700 -0.392 0.000 0.940 352 W N 2.142 123.148 121.300 -0.491 0.000 2.706 352 W HA 0.516 5.228 4.660 0.088 0.000 0.346 352 W C 1.616 178.185 176.519 0.082 0.000 1.071 352 W CA -0.568 56.721 57.345 -0.094 0.000 1.206 352 W CB 1.641 31.212 29.460 0.185 0.000 1.413 352 W HN 0.334 nan 8.180 nan 0.000 0.542 353 R N 0.477 121.143 120.500 0.276 0.000 2.334 353 R HA 0.105 4.504 4.340 0.099 0.000 0.212 353 R C -0.001 176.516 176.300 0.362 0.000 0.897 353 R CA 0.686 56.963 56.100 0.294 0.000 1.056 353 R CB 0.420 30.736 30.300 0.027 0.000 1.046 353 R HN 0.762 nan 8.270 nan 0.000 0.513 354 E N -0.963 119.477 120.200 0.400 0.000 2.281 354 E HA 0.227 4.637 4.350 0.099 0.000 0.255 354 E C -1.251 175.386 176.600 0.063 0.000 1.229 354 E CA -0.999 55.553 56.400 0.253 0.000 0.908 354 E CB 0.802 30.567 29.700 0.108 0.000 1.670 354 E HN -0.123 nan 8.360 nan 0.000 0.480 355 E N -1.407 118.504 120.200 -0.482 0.000 9.153 355 E HA -0.140 4.269 4.350 0.099 0.000 0.506 355 E C -1.249 174.868 176.600 -0.806 0.000 1.430 355 E CA 0.663 56.494 56.400 -0.948 0.000 2.509 355 E CB -1.041 28.238 29.700 -0.701 0.000 1.030 355 E HN 0.406 nan 8.360 nan 0.000 0.286 356 F N 0.811 120.392 119.950 -0.615 0.000 2.385 356 F HA 0.355 4.940 4.527 0.096 0.000 0.336 356 F C 1.044 176.296 175.800 -0.914 0.000 1.100 356 F CA 0.048 57.671 58.000 -0.630 0.000 1.116 356 F CB 0.846 39.586 39.000 -0.433 0.000 1.166 356 F HN 0.141 nan 8.300 nan 0.000 0.511 357 H N 4.396 123.334 119.070 -0.220 0.000 2.727 357 H HA 0.401 5.015 4.556 0.097 0.000 0.330 357 H C -0.880 174.227 175.328 -0.367 0.000 0.986 357 H CA -0.588 55.288 56.048 -0.286 0.000 1.251 357 H CB 1.537 31.039 29.762 -0.433 0.000 1.493 357 H HN 0.425 nan 8.280 nan 0.000 0.515 358 L N 4.576 125.700 121.223 -0.165 0.000 2.265 358 L HA 0.290 4.690 4.340 0.099 0.000 0.289 358 L C -0.518 176.395 176.870 0.071 0.000 1.033 358 L CA -0.758 53.980 54.840 -0.171 0.000 0.814 358 L CB 1.091 42.810 42.059 -0.567 0.000 1.203 358 L HN 0.215 nan 8.230 nan 0.000 0.423 359 L N 4.842 126.146 121.223 0.135 0.000 2.307 359 L HA 0.550 4.950 4.340 0.099 0.000 0.284 359 L C -2.183 174.859 176.870 0.288 0.000 1.023 359 L CA -2.057 52.899 54.840 0.194 0.000 0.810 359 L CB 1.338 43.440 42.059 0.071 0.000 1.231 359 L HN 0.233 nan 8.230 nan 0.000 0.423 360 P HA 0.135 nan 4.420 nan 0.000 0.269 360 P C -0.484 176.685 177.300 -0.218 0.000 1.209 360 P CA -0.171 62.792 63.100 -0.227 0.000 0.776 360 P CB 0.715 32.295 31.700 -0.198 0.000 0.876 361 K N 1.427 121.592 120.400 -0.392 0.000 2.154 361 K HA 0.145 4.525 4.320 0.099 0.000 0.264 361 K C 0.352 176.821 176.600 -0.220 0.000 1.008 361 K CA -0.577 55.509 56.287 -0.334 0.000 0.937 361 K CB 0.534 32.821 32.500 -0.355 0.000 1.002 361 K HN 0.471 nan 8.250 nan 0.000 0.469 362 E N 0.346 120.495 120.200 -0.085 0.000 2.529 362 E HA -0.095 4.314 4.350 0.099 0.000 0.259 362 E C 0.658 177.145 176.600 -0.188 0.000 0.966 362 E CA 1.114 57.464 56.400 -0.083 0.000 0.937 362 E CB 0.060 29.762 29.700 0.004 0.000 0.923 362 E HN 0.762 nan 8.360 nan 0.000 0.468 363 G N 2.712 111.373 108.800 -0.233 0.000 2.234 363 G HA2 -0.270 3.749 3.960 0.099 0.000 0.235 363 G HA3 -0.270 3.749 3.960 0.099 0.000 0.235 363 G C 0.130 174.691 174.900 -0.565 0.000 0.997 363 G CA 0.029 44.941 45.100 -0.314 0.000 0.623 363 G HN 0.555 nan 8.290 nan 0.000 0.514 364 V N 1.417 120.924 119.914 -0.678 0.000 2.555 364 V HA 0.595 4.774 4.120 0.099 0.000 0.286 364 V C 0.802 176.585 176.094 -0.518 0.000 1.044 364 V CA 0.102 62.004 62.300 -0.665 0.000 1.026 364 V CB 1.300 32.750 31.823 -0.621 0.000 0.981 364 V HN 0.414 nan 8.190 nan 0.000 0.480 365 R N 4.099 124.197 120.500 -0.670 0.000 2.534 365 R HA 0.824 5.224 4.340 0.099 0.000 0.301 365 R C -1.351 174.400 176.300 -0.914 0.000 0.961 365 R CA -0.566 55.085 56.100 -0.748 0.000 0.871 365 R CB 1.721 31.504 30.300 -0.862 0.000 1.170 365 R HN 0.707 nan 8.270 nan 0.000 0.446 366 L N -1.033 119.912 121.223 -0.464 0.000 2.479 366 L HA 0.626 5.026 4.340 0.099 0.000 0.255 366 L C -1.148 175.675 176.870 -0.077 0.000 1.026 366 L CA -1.014 53.690 54.840 -0.227 0.000 0.842 366 L CB 1.665 43.669 42.059 -0.091 0.000 1.444 366 L HN 0.286 nan 8.230 nan 0.000 0.409 367 D N 0.575 120.995 120.400 0.033 0.000 2.467 367 D HA 0.480 5.179 4.640 0.099 0.000 0.220 367 D C -1.940 174.335 176.300 -0.042 0.000 1.103 367 D CA -1.992 52.014 54.000 0.009 0.000 0.886 367 D CB 1.649 42.504 40.800 0.091 0.000 1.025 367 D HN 0.329 nan 8.370 nan 0.000 0.514 368 P HA -0.241 nan 4.420 nan 0.000 0.214 368 P C 1.435 178.621 177.300 -0.190 0.000 1.169 368 P CA 1.862 64.716 63.100 -0.410 0.000 0.908 368 P CB 0.114 31.130 31.700 -1.141 0.000 0.791 369 S N -0.545 115.056 115.700 -0.165 0.000 2.359 369 S HA -0.197 4.333 4.470 0.099 0.000 0.224 369 S C 2.128 176.745 174.600 0.027 0.000 1.035 369 S CA 2.028 60.199 58.200 -0.048 0.000 1.018 369 S CB -1.796 61.384 63.200 -0.034 0.000 0.876 369 S HN 0.299 nan 8.310 nan 0.000 0.448 370 S N 1.917 117.661 115.700 0.073 0.000 2.406 370 S HA 0.143 4.672 4.470 0.099 0.000 0.228 370 S C 1.900 176.530 174.600 0.049 0.000 1.020 370 S CA 0.623 58.920 58.200 0.163 0.000 0.965 370 S CB -0.831 62.566 63.200 0.329 0.000 0.798 370 S HN 0.458 nan 8.310 nan 0.000 0.488 371 L N 1.306 122.567 121.223 0.063 0.000 1.976 371 L HA -0.077 4.323 4.340 0.099 0.000 0.209 371 L C 2.615 179.489 176.870 0.008 0.000 1.071 371 L CA 1.666 56.515 54.840 0.014 0.000 0.746 371 L CB -0.673 41.471 42.059 0.141 0.000 0.890 371 L HN 0.263 nan 8.230 nan 0.000 0.432 372 V N -0.108 119.828 119.914 0.037 0.000 2.252 372 V HA -0.404 3.775 4.120 0.099 0.000 0.249 372 V C 2.500 178.599 176.094 0.009 0.000 1.056 372 V CA 2.221 64.543 62.300 0.035 0.000 1.022 372 V CB -0.578 31.294 31.823 0.082 0.000 0.641 372 V HN 0.568 nan 8.190 nan 0.000 0.445 373 Q N -1.291 118.526 119.800 0.028 0.000 2.112 373 Q HA -0.285 4.114 4.340 0.099 0.000 0.206 373 Q C 2.155 178.174 176.000 0.032 0.000 0.987 373 Q CA 2.470 58.298 55.803 0.041 0.000 0.858 373 Q CB -0.250 28.533 28.738 0.075 0.000 0.905 373 Q HN 0.859 nan 8.270 nan 0.000 0.420 374 W N 0.475 121.610 121.300 -0.275 0.000 2.378 374 W HA -0.206 4.511 4.660 0.095 0.000 0.313 374 W C 1.393 177.787 176.519 -0.208 0.000 1.197 374 W CA 0.914 58.040 57.345 -0.365 0.000 1.304 374 W CB -0.262 28.657 29.460 -0.902 0.000 1.148 374 W HN 0.167 nan 8.180 nan 0.000 0.494 375 L N 1.355 122.376 121.223 -0.337 0.000 2.187 375 L HA -0.269 4.130 4.340 0.099 0.000 0.213 375 L C 1.698 178.383 176.870 -0.308 0.000 1.100 375 L CA 1.269 55.870 54.840 -0.398 0.000 0.765 375 L CB -0.833 41.103 42.059 -0.206 0.000 0.904 375 L HN 0.046 nan 8.230 nan 0.000 0.437 376 N N -0.606 117.975 118.700 -0.198 0.000 2.280 376 N HA 0.010 4.809 4.740 0.099 0.000 0.192 376 N C 0.671 176.103 175.510 -0.130 0.000 1.109 376 N CA 0.243 53.211 53.050 -0.135 0.000 0.855 376 N CB 0.164 38.612 38.487 -0.065 0.000 0.974 376 N HN 0.276 nan 8.380 nan 0.000 0.482 377 S N 0.174 115.763 115.700 -0.184 0.000 2.576 377 S HA 0.030 4.560 4.470 0.099 0.000 0.272 377 S C 1.229 175.748 174.600 -0.135 0.000 1.352 377 S CA -0.471 57.653 58.200 -0.126 0.000 1.021 377 S CB 1.723 64.860 63.200 -0.104 0.000 0.887 377 S HN 0.238 nan 8.310 nan 0.000 0.542 378 E N 1.300 121.463 120.200 -0.062 0.000 2.153 378 E HA -0.151 4.258 4.350 0.099 0.000 0.194 378 E C 2.078 178.643 176.600 -0.058 0.000 0.988 378 E CA 1.046 57.418 56.400 -0.046 0.000 0.811 378 E CB -0.493 29.201 29.700 -0.009 0.000 0.746 378 E HN 0.853 nan 8.360 nan 0.000 0.466 379 A N 0.752 123.533 122.820 -0.066 0.000 1.930 379 A HA -0.183 4.196 4.320 0.099 0.000 0.217 379 A C 2.054 179.547 177.584 -0.153 0.000 1.175 379 A CA 1.528 53.532 52.037 -0.055 0.000 0.627 379 A CB -0.433 18.582 19.000 0.025 0.000 0.815 379 A HN 0.340 nan 8.150 nan 0.000 0.443 380 M N -0.414 118.978 119.600 -0.347 0.000 2.132 380 M HA -0.116 4.423 4.480 0.099 0.000 0.263 380 M C 2.002 178.217 176.300 -0.142 0.000 1.065 380 M CA 1.577 56.648 55.300 -0.382 0.000 1.122 380 M CB -0.532 31.705 32.600 -0.606 0.000 1.365 380 M HN 0.400 nan 8.290 nan 0.000 0.411 381 Q N 0.233 119.961 119.800 -0.120 0.000 2.046 381 Q HA -0.156 4.243 4.340 0.099 0.000 0.200 381 Q C 2.182 178.162 176.000 -0.033 0.000 0.975 381 Q CA 1.573 57.337 55.803 -0.066 0.000 0.836 381 Q CB -0.721 27.979 28.738 -0.063 0.000 0.896 381 Q HN 0.562 nan 8.270 nan 0.000 0.428 382 K N -0.062 120.325 120.400 -0.022 0.000 2.063 382 K HA -0.221 4.159 4.320 0.099 0.000 0.208 382 K C 2.116 178.717 176.600 0.001 0.000 1.048 382 K CA 1.512 57.793 56.287 -0.010 0.000 0.928 382 K CB -0.301 32.206 32.500 0.011 0.000 0.713 382 K HN 0.277 nan 8.250 nan 0.000 0.442 383 H N 0.503 119.535 119.070 -0.063 0.000 2.319 383 H HA -0.116 4.500 4.556 0.099 0.000 0.299 383 H C 1.795 177.085 175.328 -0.063 0.000 1.092 383 H CA 1.938 57.955 56.048 -0.051 0.000 1.302 383 H CB -0.100 29.633 29.762 -0.048 0.000 1.373 383 H HN -0.085 nan 8.280 nan 0.000 0.497 384 V N 0.402 120.314 119.914 -0.003 0.000 2.453 384 V HA -0.163 4.016 4.120 0.099 0.000 0.247 384 V C 2.648 178.707 176.094 -0.057 0.000 1.048 384 V CA 2.014 64.327 62.300 0.021 0.000 1.049 384 V CB -0.508 31.373 31.823 0.097 0.000 0.672 384 V HN 0.384 nan 8.190 nan 0.000 0.457 385 R N -0.260 120.185 120.500 -0.091 0.000 2.075 385 R HA -0.142 4.257 4.340 0.099 0.000 0.232 385 R C 2.411 178.568 176.300 -0.238 0.000 1.126 385 R CA 1.949 57.965 56.100 -0.141 0.000 0.963 385 R CB -0.428 29.809 30.300 -0.104 0.000 0.858 385 R HN 0.510 nan 8.270 nan 0.000 0.435 386 T N 1.665 116.087 114.554 -0.220 0.000 2.635 386 T HA -0.175 4.235 4.350 0.099 0.000 0.267 386 T C 1.801 176.284 174.700 -0.361 0.000 1.040 386 T CA 1.628 63.583 62.100 -0.241 0.000 1.156 386 T CB -0.205 68.578 68.868 -0.142 0.000 0.863 386 T HN 0.147 nan 8.240 nan 0.000 0.430 387 L N -0.718 120.216 121.223 -0.482 0.000 1.961 387 L HA -0.094 4.305 4.340 0.099 0.000 0.210 387 L C 2.249 178.594 176.870 -0.875 0.000 1.072 387 L CA 1.640 56.038 54.840 -0.737 0.000 0.749 387 L CB -0.501 40.860 42.059 -1.162 0.000 0.889 387 L HN 0.338 nan 8.230 nan 0.000 0.432 388 Y N -1.495 118.516 120.300 -0.482 0.000 2.462 388 Y HA 0.180 4.789 4.550 0.099 0.000 0.261 388 Y C 1.490 176.667 175.900 -1.206 0.000 1.146 388 Y CA -0.733 56.869 58.100 -0.829 0.000 1.283 388 Y CB -0.188 38.028 38.460 -0.407 0.000 1.090 388 Y HN 0.049 nan 8.280 nan 0.000 0.526 389 R N 0.626 120.716 120.500 -0.683 0.000 3.731 389 R HA -0.293 4.106 4.340 0.099 0.000 0.488 389 R C 0.024 176.132 176.300 -0.320 0.000 0.241 389 R CA 2.053 57.834 56.100 -0.532 0.000 1.531 389 R CB -1.437 28.441 30.300 -0.704 0.000 0.923 389 R HN 0.464 nan 8.270 nan 0.000 0.596 390 D N -0.133 120.162 120.400 -0.175 0.000 2.696 390 D HA 0.139 4.838 4.640 0.099 0.000 0.269 390 D C 0.890 177.304 176.300 0.190 0.000 1.319 390 D CA -0.241 53.771 54.000 0.020 0.000 0.826 390 D CB -0.093 40.755 40.800 0.080 0.000 1.086 390 D HN 0.174 nan 8.370 nan 0.000 0.481 391 F N 1.511 121.488 119.950 0.046 0.000 2.091 391 F HA -0.084 4.502 4.527 0.099 0.000 0.299 391 F C 1.518 177.307 175.800 -0.019 0.000 1.103 391 F CA 0.551 58.563 58.000 0.020 0.000 1.228 391 F CB -0.829 38.164 39.000 -0.012 0.000 0.984 391 F HN 0.061 nan 8.300 nan 0.000 0.477 392 V N -3.676 116.334 119.914 0.160 0.000 3.001 392 V HA 0.451 4.631 4.120 0.099 0.000 0.314 392 V C -2.048 173.993 176.094 -0.088 0.000 1.099 392 V CA -1.574 60.731 62.300 0.008 0.000 0.989 392 V CB 1.811 33.641 31.823 0.011 0.000 1.040 392 V HN -0.192 nan 8.190 nan 0.000 0.434 393 P HA 0.132 nan 4.420 nan 0.000 0.245 393 P C -0.386 176.801 177.300 -0.189 0.000 1.212 393 P CA 0.972 63.932 63.100 -0.233 0.000 0.774 393 P CB -0.357 31.196 31.700 -0.246 0.000 0.999 394 H N -3.236 115.857 119.070 0.038 0.000 3.037 394 H HA 0.404 5.019 4.556 0.099 0.000 0.336 394 H C -1.103 174.250 175.328 0.041 0.000 1.323 394 H CA -1.662 54.413 56.048 0.045 0.000 1.159 394 H CB -0.422 29.379 29.762 0.065 0.000 1.882 394 H HN -0.258 nan 8.280 nan 0.000 0.535 395 L N 2.242 123.615 121.223 0.250 0.000 2.513 395 L HA 0.321 4.721 4.340 0.099 0.000 0.272 395 L C 0.515 177.516 176.870 0.218 0.000 1.187 395 L CA 0.771 55.701 54.840 0.150 0.000 0.895 395 L CB 0.089 42.233 42.059 0.141 0.000 1.147 395 L HN 1.069 nan 8.230 nan 0.000 0.483 396 T N 1.672 116.282 114.554 0.094 0.000 2.923 396 T HA 0.279 4.688 4.350 0.099 0.000 0.281 396 T C 0.983 175.695 174.700 0.021 0.000 0.995 396 T CA -0.561 61.618 62.100 0.133 0.000 0.985 396 T CB 0.898 69.817 68.868 0.086 0.000 1.114 396 T HN 0.544 nan 8.240 nan 0.000 0.548 397 L N 0.843 122.115 121.223 0.082 0.000 1.989 397 L HA 0.015 4.414 4.340 0.099 0.000 0.211 397 L C 2.773 179.572 176.870 -0.119 0.000 1.071 397 L CA 1.700 56.480 54.840 -0.099 0.000 0.749 397 L CB -0.846 41.289 42.059 0.126 0.000 0.890 397 L HN 0.597 nan 8.230 nan 0.000 0.431 398 R N -0.745 119.733 120.500 -0.037 0.000 2.105 398 R HA -0.144 4.255 4.340 0.099 0.000 0.239 398 R C 2.159 178.414 176.300 -0.074 0.000 1.135 398 R CA 1.902 57.985 56.100 -0.028 0.000 0.967 398 R CB -0.898 29.411 30.300 0.015 0.000 0.861 398 R HN 0.481 nan 8.270 nan 0.000 0.442 399 M N -0.119 119.372 119.600 -0.182 0.000 2.175 399 M HA -0.124 4.416 4.480 0.099 0.000 0.264 399 M C 2.159 178.368 176.300 -0.151 0.000 1.063 399 M CA 1.110 56.230 55.300 -0.300 0.000 1.119 399 M CB -0.279 31.974 32.600 -0.579 0.000 1.377 399 M HN 0.036 nan 8.290 nan 0.000 0.415 400 L N 1.256 122.352 121.223 -0.210 0.000 2.023 400 L HA -0.174 4.225 4.340 0.099 0.000 0.205 400 L C 2.329 179.098 176.870 -0.168 0.000 1.073 400 L CA 2.064 56.752 54.840 -0.253 0.000 0.745 400 L CB -0.762 40.964 42.059 -0.555 0.000 0.900 400 L HN 0.420 nan 8.230 nan 0.000 0.435 401 E N 0.471 120.578 120.200 -0.156 0.000 2.333 401 E HA -0.286 4.123 4.350 0.099 0.000 0.200 401 E C 1.389 177.994 176.600 0.009 0.000 1.010 401 E CA 1.484 57.843 56.400 -0.068 0.000 0.841 401 E CB -0.434 29.240 29.700 -0.043 0.000 0.757 401 E HN 0.726 nan 8.360 nan 0.000 0.508 402 R N 0.750 121.270 120.500 0.034 0.000 2.613 402 R HA 0.317 4.717 4.340 0.099 0.000 0.361 402 R C -0.077 176.300 176.300 0.128 0.000 1.072 402 R CA -0.438 55.718 56.100 0.092 0.000 1.089 402 R CB 0.015 30.384 30.300 0.116 0.000 1.343 402 R HN 0.041 nan 8.270 nan 0.000 0.571 403 L N 3.462 124.740 121.223 0.093 0.000 2.453 403 L HA 0.260 4.659 4.340 0.099 0.000 0.272 403 L C -1.895 175.049 176.870 0.123 0.000 1.182 403 L CA -1.866 53.033 54.840 0.097 0.000 0.858 403 L CB 0.547 42.619 42.059 0.022 0.000 1.120 403 L HN -0.019 nan 8.230 nan 0.000 0.474 404 P HA 0.141 nan 4.420 nan 0.000 0.287 404 P C -0.882 176.652 177.300 0.391 0.000 1.281 404 P CA -0.255 62.961 63.100 0.193 0.000 0.781 404 P CB 1.504 33.279 31.700 0.125 0.000 0.903 405 V N 5.488 125.590 119.914 0.313 0.000 2.347 405 V HA 0.280 4.459 4.120 0.099 0.000 0.280 405 V C 1.008 177.203 176.094 0.168 0.000 1.021 405 V CA -0.789 61.718 62.300 0.344 0.000 0.847 405 V CB 1.075 33.084 31.823 0.310 0.000 0.990 405 V HN 0.490 nan 8.190 nan 0.000 0.444 406 R N 4.345 124.859 120.500 0.023 0.000 2.694 406 R HA 0.194 4.593 4.340 0.099 0.000 0.268 406 R C 1.551 177.788 176.300 -0.105 0.000 1.061 406 R CA -0.498 55.525 56.100 -0.130 0.000 1.133 406 R CB 0.551 30.603 30.300 -0.412 0.000 1.020 406 R HN 0.727 nan 8.270 nan 0.000 0.475 407 R N 2.112 122.533 120.500 -0.131 0.000 2.159 407 R HA -0.156 4.243 4.340 0.099 0.000 0.237 407 R C 0.875 177.083 176.300 -0.154 0.000 1.131 407 R CA 1.473 57.520 56.100 -0.087 0.000 0.982 407 R CB -0.461 29.782 30.300 -0.095 0.000 0.868 407 R HN 0.695 nan 8.270 nan 0.000 0.453 408 E N -0.069 119.893 120.200 -0.396 0.000 2.416 408 E HA -0.067 4.342 4.350 0.099 0.000 0.189 408 E C 0.147 176.435 176.600 -0.521 0.000 1.091 408 E CA 0.265 56.378 56.400 -0.479 0.000 0.889 408 E CB -0.108 29.245 29.700 -0.578 0.000 1.015 408 E HN 0.420 nan 8.360 nan 0.000 0.479 409 Y N 0.565 120.867 120.300 0.003 0.000 2.769 409 Y HA 0.403 5.010 4.550 0.096 0.000 0.266 409 Y C 1.369 177.339 175.900 0.117 0.000 1.091 409 Y CA 0.234 58.356 58.100 0.036 0.000 1.272 409 Y CB 0.429 38.874 38.460 -0.026 0.000 1.469 409 Y HN 0.103 nan 8.280 nan 0.000 0.475 410 G N 0.341 109.311 108.800 0.283 0.000 2.719 410 G HA2 0.534 4.553 3.960 0.099 0.000 0.298 410 G HA3 0.534 4.553 3.960 0.099 0.000 0.298 410 G C -1.623 173.389 174.900 0.186 0.000 1.433 410 G CA -0.561 44.620 45.100 0.136 0.000 1.034 410 G HN 0.012 nan 8.290 nan 0.000 0.517 411 F N -0.578 119.355 119.950 -0.028 0.000 2.588 411 F HA 0.648 5.234 4.527 0.099 0.000 0.310 411 F C -0.589 175.196 175.800 -0.025 0.000 1.082 411 F CA -1.845 56.145 58.000 -0.017 0.000 0.929 411 F CB 1.581 40.565 39.000 -0.027 0.000 1.254 411 F HN 0.536 nan 8.300 nan 0.000 0.455 412 H N 1.500 120.598 119.070 0.045 0.000 2.820 412 H HA 0.494 5.111 4.556 0.102 0.000 0.278 412 H C -0.419 174.935 175.328 0.044 0.000 1.142 412 H CA -0.034 55.994 56.048 -0.034 0.000 1.346 412 H CB 0.577 30.317 29.762 -0.036 0.000 1.438 412 H HN 0.850 nan 8.280 nan 0.000 0.473 413 T N 0.000 114.590 114.554 0.060 0.000 3.816 413 T HA 0.000 4.409 4.350 0.099 0.000 0.228 413 T CA 0.000 62.182 62.100 0.136 0.000 1.349 413 T CB 0.000 68.943 68.868 0.125 0.000 0.612 413 T HN 0.000 nan 8.240 nan 0.000 0.658