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 2ibs_1_D DATA FIRST_RESID 21 DATA SEQUENCE VETPPEVVDF MVSLAEAPRG GRVLEPACAH GPFLRAFREA HGTAYRFVGV DATA SEQUENCE EIDPKALDLP PWAEGILADF LLWEPGEAFD LILGNPPYGI VGEASKYPIH DATA SEQUENCE VFKAVKDLYK KAFSTWKGKY NLYGAFLEKA VRLLKPGGVL VFVVPATWLV DATA SEQUENCE LEDFALLREF LAREGKTSVY YLGEVFPQKK VSAVVIRFQK SGKGLSLWDT DATA SEQUENCE QESESGFTPI LWAEYPHWEG EIIRFETEET RKLEISGMPL GDLFHIRFAA DATA SEQUENCE RSPEFKKHPA VRKEPGPGLV PVLTGRNLKP GWVDYEKNHS GLWMPKERAK DATA SEQUENCE ELRDFYATPH LVVAHTKGTR VVAAWDERAY PWREEFHLLP KEGVRLDPSS DATA SEQUENCE LVQWLNSEAM QKHVRTLYRD FVPHLTLRML ERLPVRREYG FHT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 21 V HA 0.000 nan 4.120 nan 0.000 0.244 21 V C 0.000 176.033 176.094 -0.103 0.000 1.182 21 V CA 0.000 62.219 62.300 -0.136 0.000 1.235 21 V CB 0.000 31.693 31.823 -0.217 0.000 1.184 22 E N 2.057 122.216 120.200 -0.069 0.000 2.312 22 E HA 0.812 5.162 4.350 -0.000 0.000 0.267 22 E C -0.725 175.893 176.600 0.030 0.000 0.894 22 E CA -0.749 55.647 56.400 -0.006 0.000 0.773 22 E CB 2.026 31.742 29.700 0.026 0.000 1.241 22 E HN 0.408 nan 8.360 nan 0.000 0.432 23 T N 3.585 118.184 114.554 0.076 0.000 2.780 23 T HA 0.354 4.704 4.350 -0.000 0.000 0.294 23 T C -2.297 172.486 174.700 0.139 0.000 0.949 23 T CA -1.352 60.867 62.100 0.197 0.000 1.074 23 T CB 0.709 69.712 68.868 0.224 0.000 0.910 23 T HN 0.396 nan 8.240 nan 0.000 0.501 24 P HA 0.086 nan 4.420 nan 0.000 0.264 24 P C -1.851 175.483 177.300 0.057 0.000 1.183 24 P CA -1.159 62.004 63.100 0.105 0.000 0.763 24 P CB 0.065 31.824 31.700 0.098 0.000 0.807 25 P HA -0.197 nan 4.420 nan 0.000 0.217 25 P C 1.042 178.351 177.300 0.016 0.000 1.148 25 P CA 1.501 64.595 63.100 -0.010 0.000 0.828 25 P CB 0.063 31.752 31.700 -0.018 0.000 0.783 26 E N -0.991 119.228 120.200 0.032 0.000 2.150 26 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 26 E C 1.938 178.682 176.600 0.240 0.000 0.985 26 E CA 0.816 57.239 56.400 0.039 0.000 0.814 26 E CB -0.996 28.648 29.700 -0.093 0.000 0.752 26 E HN 0.070 nan 8.360 nan 0.000 0.466 27 V N -0.013 120.064 119.914 0.272 0.000 2.379 27 V HA -0.179 3.940 4.120 -0.000 0.000 0.245 27 V C 2.175 178.443 176.094 0.290 0.000 1.044 27 V CA 1.087 63.581 62.300 0.324 0.000 1.036 27 V CB -0.408 31.529 31.823 0.190 0.000 0.664 27 V HN 0.123 nan 8.190 nan 0.000 0.453 28 V N 0.549 120.541 119.914 0.130 0.000 2.295 28 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 28 V C 2.314 178.459 176.094 0.085 0.000 1.049 28 V CA 2.292 64.582 62.300 -0.016 0.000 1.024 28 V CB -0.800 30.814 31.823 -0.349 0.000 0.648 28 V HN 0.514 nan 8.190 nan 0.000 0.447 29 D N -0.315 120.139 120.400 0.089 0.000 2.123 29 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 29 D C 1.831 178.232 176.300 0.168 0.000 0.992 29 D CA 1.413 55.474 54.000 0.100 0.000 0.833 29 D CB -0.393 40.448 40.800 0.069 0.000 0.954 29 D HN 0.473 nan 8.370 nan 0.000 0.455 30 F N 0.661 120.666 119.950 0.092 0.000 2.146 30 F HA -0.055 4.471 4.527 -0.001 0.000 0.298 30 F C 2.193 178.011 175.800 0.030 0.000 1.096 30 F CA 1.130 59.178 58.000 0.079 0.000 1.275 30 F CB -0.268 38.842 39.000 0.183 0.000 1.008 30 F HN -0.136 nan 8.300 nan 0.000 0.480 31 M N -0.742 118.817 119.600 -0.069 0.000 2.175 31 M HA -0.157 4.323 4.480 -0.000 0.000 0.264 31 M C 2.025 178.319 176.300 -0.011 0.000 1.063 31 M CA 1.174 56.398 55.300 -0.126 0.000 1.119 31 M CB -0.413 32.304 32.600 0.196 0.000 1.377 31 M HN 0.021 nan 8.290 nan 0.000 0.415 32 V N 0.133 120.124 119.914 0.129 0.000 2.427 32 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 32 V C 2.481 178.695 176.094 0.200 0.000 1.051 32 V CA 2.123 64.569 62.300 0.244 0.000 1.048 32 V CB -0.869 31.102 31.823 0.247 0.000 0.666 32 V HN 0.621 nan 8.190 nan 0.000 0.456 33 S N -0.306 115.420 115.700 0.042 0.000 2.447 33 S HA -0.051 4.419 4.470 -0.000 0.000 0.233 33 S C 1.771 176.322 174.600 -0.081 0.000 1.006 33 S CA 1.257 59.457 58.200 -0.000 0.000 0.957 33 S CB -0.416 62.770 63.200 -0.023 0.000 0.773 33 S HN 0.558 nan 8.310 nan 0.000 0.507 34 L N 0.774 121.868 121.223 -0.215 0.000 2.416 34 L HA 0.386 4.726 4.340 -0.000 0.000 0.216 34 L C 1.513 178.323 176.870 -0.099 0.000 1.098 34 L CA 0.167 54.847 54.840 -0.266 0.000 0.840 34 L CB -0.533 41.195 42.059 -0.552 0.000 0.981 34 L HN 0.334 nan 8.230 nan 0.000 0.462 35 A N 0.908 123.724 122.820 -0.006 0.000 2.462 35 A HA 0.326 4.645 4.320 -0.000 0.000 0.243 35 A C -0.169 177.448 177.584 0.055 0.000 1.076 35 A CA 0.286 52.349 52.037 0.044 0.000 0.773 35 A CB 0.346 19.436 19.000 0.150 0.000 1.010 35 A HN 0.286 nan 8.150 nan 0.000 0.493 36 E N -0.358 119.848 120.200 0.009 0.000 2.321 36 E HA 0.613 4.963 4.350 -0.000 0.000 0.278 36 E C -1.135 175.472 176.600 0.012 0.000 0.902 36 E CA -0.317 56.093 56.400 0.018 0.000 0.758 36 E CB 2.033 31.747 29.700 0.024 0.000 1.213 36 E HN 1.129 nan 8.360 nan 0.000 0.426 37 A N 3.875 126.750 122.820 0.092 0.000 2.517 37 A HA 0.667 4.987 4.320 -0.000 0.000 0.297 37 A C -2.723 175.027 177.584 0.276 0.000 1.050 37 A CA -1.241 50.878 52.037 0.137 0.000 0.694 37 A CB 1.118 20.145 19.000 0.045 0.000 1.277 37 A HN 0.436 nan 8.150 nan 0.000 0.400 38 P HA 0.361 nan 4.420 nan 0.000 0.272 38 P C -0.239 177.153 177.300 0.153 0.000 1.240 38 P CA -0.464 62.726 63.100 0.150 0.000 0.791 38 P CB 0.429 32.176 31.700 0.079 0.000 0.978 39 R N 0.585 121.098 120.500 0.023 0.000 2.502 39 R HA 0.294 4.634 4.340 -0.000 0.000 0.292 39 R C 1.087 177.321 176.300 -0.111 0.000 0.998 39 R CA 1.130 57.148 56.100 -0.135 0.000 1.056 39 R CB -1.361 28.874 30.300 -0.109 0.000 0.939 39 R HN 0.851 nan 8.270 nan 0.000 0.411 40 G N 2.066 110.745 108.800 -0.201 0.000 2.162 40 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 40 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 40 G C 0.450 175.349 174.900 -0.001 0.000 0.976 40 G CA 0.037 45.081 45.100 -0.093 0.000 0.655 40 G HN 1.043 nan 8.290 nan 0.000 0.533 41 G N -0.536 108.322 108.800 0.098 0.000 2.594 41 G HA2 0.491 4.450 3.960 -0.000 0.000 0.243 41 G HA3 0.491 4.450 3.960 -0.000 0.000 0.243 41 G C 0.197 175.157 174.900 0.100 0.000 1.229 41 G CA -0.512 44.670 45.100 0.136 0.000 0.843 41 G HN 0.537 nan 8.290 nan 0.000 0.578 42 R N 0.011 120.548 120.500 0.062 0.000 2.202 42 R HA 0.388 4.728 4.340 -0.000 0.000 0.334 42 R C -0.732 175.708 176.300 0.233 0.000 1.036 42 R CA -0.427 55.739 56.100 0.110 0.000 0.878 42 R CB 1.566 31.832 30.300 -0.056 0.000 1.067 42 R HN 0.237 nan 8.270 nan 0.000 0.457 43 V N 5.256 125.236 119.914 0.110 0.000 2.417 43 V HA 0.372 4.492 4.120 -0.000 0.000 0.291 43 V C -0.714 175.415 176.094 0.058 0.000 1.024 43 V CA -0.877 61.390 62.300 -0.054 0.000 0.861 43 V CB 1.571 33.150 31.823 -0.407 0.000 0.985 43 V HN 0.483 nan 8.190 nan 0.000 0.436 44 L N 4.033 125.187 121.223 -0.116 0.000 2.362 44 L HA 0.644 4.984 4.340 -0.000 0.000 0.275 44 L C -0.418 176.351 176.870 -0.169 0.000 0.998 44 L CA -0.072 54.605 54.840 -0.272 0.000 0.820 44 L CB 1.886 43.433 42.059 -0.853 0.000 1.270 44 L HN 0.787 nan 8.230 nan 0.000 0.415 45 E N 6.329 126.450 120.200 -0.132 0.000 2.141 45 E HA 0.477 4.827 4.350 -0.000 0.000 0.259 45 E C -2.555 173.898 176.600 -0.245 0.000 0.883 45 E CA -2.201 54.106 56.400 -0.155 0.000 0.744 45 E CB 1.417 31.078 29.700 -0.065 0.000 1.150 45 E HN 0.424 nan 8.360 nan 0.000 0.420 46 P HA 0.116 nan 4.420 nan 0.000 0.274 46 P C -0.786 176.313 177.300 -0.336 0.000 1.231 46 P CA 0.064 62.834 63.100 -0.550 0.000 0.790 46 P CB 1.112 32.148 31.700 -1.108 0.000 0.951 47 A N 1.411 124.118 122.820 -0.189 0.000 2.560 47 A HA -0.250 4.070 4.320 -0.000 0.000 0.299 47 A C 1.431 178.902 177.584 -0.188 0.000 1.484 47 A CA 1.011 52.950 52.037 -0.163 0.000 0.749 47 A CB -2.343 16.486 19.000 -0.285 0.000 1.072 47 A HN 0.798 nan 8.150 nan 0.000 0.426 48 C N -2.525 116.681 119.300 -0.156 0.000 2.475 48 C HA 0.448 4.908 4.460 -0.000 0.000 0.279 48 C C 2.416 177.324 174.990 -0.137 0.000 1.322 48 C CA 0.913 59.846 59.018 -0.142 0.000 1.734 48 C CB -1.141 26.522 27.740 -0.129 0.000 2.005 48 C HN 2.667 nan 8.230 nan 0.000 0.495 49 A N 2.377 125.141 122.820 -0.093 0.000 5.093 49 A HA -0.416 3.904 4.320 -0.000 0.000 0.329 49 A C 1.456 179.028 177.584 -0.020 0.000 1.836 49 A CA 2.798 54.815 52.037 -0.034 0.000 0.707 49 A CB -2.542 16.476 19.000 0.030 0.000 1.389 49 A HN 1.387 nan 8.150 nan 0.000 0.383 50 H N 0.102 119.134 119.070 -0.063 0.000 2.539 50 H HA 0.466 5.021 4.556 -0.000 0.000 0.267 50 H C 1.243 176.527 175.328 -0.073 0.000 0.982 50 H CA 1.011 57.017 56.048 -0.071 0.000 1.146 50 H CB -0.431 29.294 29.762 -0.063 0.000 1.382 50 H HN 2.378 nan 8.280 nan 0.000 0.577 51 G N 1.882 110.422 108.800 -0.433 0.000 2.417 51 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.291 51 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.291 51 G C -1.386 173.350 174.900 -0.273 0.000 1.094 51 G CA 0.055 44.990 45.100 -0.275 0.000 1.146 51 G HN 0.488 nan 8.290 nan 0.000 0.519 52 P HA -0.022 nan 4.420 nan 0.000 0.221 52 P C 1.518 178.703 177.300 -0.192 0.000 1.150 52 P CA 0.766 63.693 63.100 -0.287 0.000 0.800 52 P CB 0.026 31.517 31.700 -0.349 0.000 0.787 53 F N -0.237 119.680 119.950 -0.055 0.000 2.234 53 F HA 0.026 4.552 4.527 -0.000 0.000 0.296 53 F C 2.519 178.389 175.800 0.115 0.000 1.089 53 F CA 0.885 58.904 58.000 0.031 0.000 1.343 53 F CB -1.056 37.942 39.000 -0.004 0.000 1.040 53 F HN -0.275 nan 8.300 nan 0.000 0.498 54 L N -0.453 120.931 121.223 0.269 0.000 2.056 54 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 54 L C 2.466 179.495 176.870 0.265 0.000 1.078 54 L CA 1.297 56.315 54.840 0.298 0.000 0.749 54 L CB -0.601 41.604 42.059 0.243 0.000 0.901 54 L HN 0.024 nan 8.230 nan 0.000 0.433 55 R N 0.112 120.748 120.500 0.227 0.000 2.066 55 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 55 R C 2.490 178.861 176.300 0.118 0.000 1.131 55 R CA 1.374 57.612 56.100 0.230 0.000 0.955 55 R CB -0.568 29.826 30.300 0.155 0.000 0.851 55 R HN 0.334 nan 8.270 nan 0.000 0.432 56 A N 0.709 123.587 122.820 0.098 0.000 1.902 56 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 56 A C 1.989 179.661 177.584 0.147 0.000 1.181 56 A CA 1.074 53.154 52.037 0.073 0.000 0.623 56 A CB -0.628 18.377 19.000 0.009 0.000 0.818 56 A HN 0.358 nan 8.150 nan 0.000 0.443 57 F N 0.259 120.281 119.950 0.121 0.000 2.134 57 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 57 F C 2.402 178.316 175.800 0.190 0.000 1.097 57 F CA 1.940 60.068 58.000 0.214 0.000 1.264 57 F CB -0.132 39.004 39.000 0.227 0.000 1.001 57 F HN 0.140 nan 8.300 nan 0.000 0.479 58 R N 0.307 120.889 120.500 0.137 0.000 2.092 58 R HA -0.122 4.217 4.340 -0.000 0.000 0.231 58 R C 2.167 178.401 176.300 -0.110 0.000 1.119 58 R CA 1.481 57.532 56.100 -0.080 0.000 0.970 58 R CB -0.242 29.680 30.300 -0.630 0.000 0.864 58 R HN 0.332 nan 8.270 nan 0.000 0.440 59 E N -0.223 119.924 120.200 -0.089 0.000 2.110 59 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 59 E C 1.648 178.177 176.600 -0.118 0.000 0.988 59 E CA 1.365 57.713 56.400 -0.087 0.000 0.804 59 E CB 0.030 29.699 29.700 -0.051 0.000 0.745 59 E HN 0.389 nan 8.360 nan 0.000 0.458 60 A N 0.031 122.749 122.820 -0.169 0.000 2.063 60 A HA 0.002 4.322 4.320 -0.000 0.000 0.211 60 A C 1.351 178.635 177.584 -0.501 0.000 1.177 60 A CA 0.638 52.485 52.037 -0.318 0.000 0.759 60 A CB -0.140 18.645 19.000 -0.358 0.000 0.857 60 A HN 0.168 nan 8.150 nan 0.000 0.468 61 H N -1.835 117.047 119.070 -0.312 0.000 2.855 61 H HA 0.442 4.997 4.556 -0.000 0.000 0.259 61 H C 1.090 176.436 175.328 0.030 0.000 0.972 61 H CA 0.530 56.412 56.048 -0.278 0.000 1.213 61 H CB 0.883 30.145 29.762 -0.833 0.000 1.451 61 H HN 0.726 nan 8.280 nan 0.000 0.484 62 G N -0.152 108.735 108.800 0.145 0.000 2.422 62 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.607 62 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.607 62 G C 0.818 175.898 174.900 0.300 0.000 1.270 62 G CA -0.071 45.124 45.100 0.159 0.000 0.992 62 G HN 0.314 nan 8.290 nan 0.000 0.499 63 T N -2.243 112.400 114.554 0.149 0.000 3.060 63 T HA 0.537 4.886 4.350 -0.000 0.000 0.249 63 T C 1.686 176.480 174.700 0.156 0.000 1.079 63 T CA 1.504 63.702 62.100 0.163 0.000 1.013 63 T CB 0.432 69.300 68.868 0.001 0.000 0.975 63 T HN 2.088 nan 8.240 nan 0.000 0.518 64 A N 1.122 123.887 122.820 -0.092 0.000 2.958 64 A HA 0.553 4.873 4.320 -0.000 0.000 0.247 64 A C -0.796 176.401 177.584 -0.645 0.000 1.679 64 A CA -0.495 51.347 52.037 -0.324 0.000 1.345 64 A CB -1.209 17.573 19.000 -0.362 0.000 1.013 64 A HN 0.639 nan 8.150 nan 0.000 0.641 65 Y N -1.867 118.429 120.300 -0.008 0.000 2.597 65 Y HA 0.516 5.066 4.550 -0.001 0.000 0.340 65 Y C 0.159 175.892 175.900 -0.278 0.000 1.097 65 Y CA -1.149 56.813 58.100 -0.231 0.000 1.037 65 Y CB 1.365 39.510 38.460 -0.526 0.000 1.305 65 Y HN 0.297 nan 8.280 nan 0.000 0.463 66 R N 1.760 122.211 120.500 -0.081 0.000 2.229 66 R HA 0.508 4.848 4.340 -0.000 0.000 0.328 66 R C -1.955 174.309 176.300 -0.060 0.000 1.009 66 R CA -0.332 55.778 56.100 0.017 0.000 0.864 66 R CB 0.242 30.591 30.300 0.082 0.000 1.085 66 R HN 0.567 nan 8.270 nan 0.000 0.453 67 F N 4.044 124.201 119.950 0.344 0.000 2.415 67 F HA 0.384 4.911 4.527 -0.001 0.000 0.348 67 F C -0.123 175.833 175.800 0.259 0.000 1.119 67 F CA -0.632 57.571 58.000 0.338 0.000 1.069 67 F CB 1.873 41.193 39.000 0.532 0.000 1.124 67 F HN 0.076 nan 8.300 nan 0.000 0.472 68 V N 2.049 122.180 119.914 0.362 0.000 2.789 68 V HA 0.874 4.994 4.120 -0.000 0.000 0.311 68 V C -0.068 176.077 176.094 0.085 0.000 1.073 68 V CA -0.871 61.573 62.300 0.240 0.000 0.921 68 V CB 1.954 33.997 31.823 0.366 0.000 1.009 68 V HN 0.885 nan 8.190 nan 0.000 0.426 69 G N 2.111 110.911 108.800 0.000 0.000 2.617 69 G HA2 0.659 4.619 3.960 -0.000 0.000 0.306 69 G HA3 0.659 4.619 3.960 -0.000 0.000 0.306 69 G C -1.569 173.224 174.900 -0.178 0.000 1.360 69 G CA -0.544 44.499 45.100 -0.094 0.000 0.983 69 G HN 0.551 nan 8.290 nan 0.000 0.496 70 V N 1.395 121.162 119.914 -0.246 0.000 2.448 70 V HA 0.669 4.789 4.120 -0.000 0.000 0.295 70 V C -0.493 175.501 176.094 -0.168 0.000 1.025 70 V CA -0.663 61.454 62.300 -0.304 0.000 0.859 70 V CB 1.464 32.999 31.823 -0.480 0.000 0.988 70 V HN 0.874 nan 8.190 nan 0.000 0.431 71 E N 3.219 123.344 120.200 -0.124 0.000 2.308 71 E HA 0.458 4.808 4.350 -0.000 0.000 0.275 71 E C -0.160 176.426 176.600 -0.024 0.000 0.890 71 E CA -0.537 55.828 56.400 -0.059 0.000 0.754 71 E CB 2.079 31.741 29.700 -0.062 0.000 1.207 71 E HN 0.500 nan 8.360 nan 0.000 0.426 72 I N 1.779 122.360 120.570 0.018 0.000 2.852 72 I HA 0.124 4.294 4.170 -0.000 0.000 0.264 72 I C -0.081 176.052 176.117 0.028 0.000 1.179 72 I CA 0.428 61.753 61.300 0.042 0.000 1.480 72 I CB 0.487 38.542 38.000 0.091 0.000 1.111 72 I HN 0.515 nan 8.210 nan 0.000 0.441 73 D N 0.412 120.820 120.400 0.012 0.000 2.329 73 D HA 0.192 4.832 4.640 -0.000 0.000 0.232 73 D C -1.755 174.544 176.300 -0.001 0.000 1.088 73 D CA -2.473 51.532 54.000 0.007 0.000 0.835 73 D CB 1.627 42.427 40.800 0.001 0.000 1.078 73 D HN -0.072 nan 8.370 nan 0.000 0.495 74 P HA -0.176 nan 4.420 nan 0.000 0.216 74 P C 0.801 178.098 177.300 -0.006 0.000 1.150 74 P CA 1.411 64.510 63.100 -0.001 0.000 0.843 74 P CB 0.233 31.936 31.700 0.005 0.000 0.787 75 K N -0.900 119.497 120.400 -0.005 0.000 2.211 75 K HA 0.002 4.322 4.320 -0.000 0.000 0.203 75 K C 2.038 178.631 176.600 -0.011 0.000 1.050 75 K CA 1.342 57.624 56.287 -0.008 0.000 0.945 75 K CB -0.387 32.108 32.500 -0.008 0.000 0.732 75 K HN 0.093 nan 8.250 nan 0.000 0.451 76 A N 1.222 124.036 122.820 -0.010 0.000 1.935 76 A HA 0.006 4.326 4.320 -0.000 0.000 0.214 76 A C 0.938 178.520 177.584 -0.003 0.000 1.178 76 A CA 0.008 52.041 52.037 -0.007 0.000 0.640 76 A CB -0.121 18.871 19.000 -0.012 0.000 0.825 76 A HN 0.201 nan 8.150 nan 0.000 0.447 77 L N 1.368 122.582 121.223 -0.016 0.000 2.530 77 L HA 0.278 4.618 4.340 -0.000 0.000 0.273 77 L C -0.953 175.902 176.870 -0.024 0.000 1.141 77 L CA 0.523 55.347 54.840 -0.027 0.000 0.905 77 L CB 0.011 42.049 42.059 -0.036 0.000 1.202 77 L HN 0.207 nan 8.230 nan 0.000 0.473 78 D N 4.687 125.074 120.400 -0.022 0.000 2.823 78 D HA 0.240 4.880 4.640 -0.000 0.000 0.255 78 D C -0.933 175.334 176.300 -0.054 0.000 1.257 78 D CA -0.219 53.766 54.000 -0.026 0.000 0.803 78 D CB 0.137 40.935 40.800 -0.002 0.000 1.384 78 D HN 0.403 nan 8.370 nan 0.000 0.541 79 L N 1.343 122.501 121.223 -0.109 0.000 2.379 79 L HA 0.577 4.917 4.340 -0.000 0.000 0.269 79 L C -1.611 175.087 176.870 -0.287 0.000 1.084 79 L CA -1.713 53.004 54.840 -0.206 0.000 0.802 79 L CB 0.674 42.604 42.059 -0.215 0.000 1.175 79 L HN 0.113 nan 8.230 nan 0.000 0.448 80 P HA 0.088 nan 4.420 nan 0.000 0.269 80 P C -2.045 174.902 177.300 -0.589 0.000 1.215 80 P CA -1.068 61.650 63.100 -0.637 0.000 0.780 80 P CB -0.044 30.911 31.700 -1.242 0.000 0.898 81 P HA -0.135 nan 4.420 nan 0.000 0.223 81 P C 0.931 178.217 177.300 -0.023 0.000 1.144 81 P CA 1.460 64.488 63.100 -0.120 0.000 0.783 81 P CB -0.267 31.431 31.700 -0.004 0.000 0.771 82 W N -0.434 120.903 121.300 0.062 0.000 3.180 82 W HA 0.544 5.203 4.660 -0.000 0.000 0.254 82 W C -0.121 176.493 176.519 0.157 0.000 1.318 82 W CA -0.320 57.086 57.345 0.102 0.000 1.608 82 W CB -0.527 28.988 29.460 0.092 0.000 1.124 82 W HN -0.125 nan 8.180 nan 0.000 0.694 83 A N 1.534 124.327 122.820 -0.044 0.000 2.340 83 A HA 0.392 4.712 4.320 -0.000 0.000 0.331 83 A C -0.620 176.995 177.584 0.052 0.000 1.140 83 A CA -0.669 51.404 52.037 0.061 0.000 0.801 83 A CB 1.380 20.236 19.000 -0.239 0.000 1.234 83 A HN 0.198 nan 8.150 nan 0.000 0.469 84 E N 1.513 121.795 120.200 0.136 0.000 2.194 84 E HA 0.428 4.778 4.350 -0.000 0.000 0.284 84 E C 0.053 176.683 176.600 0.049 0.000 1.035 84 E CA -0.261 56.200 56.400 0.103 0.000 0.836 84 E CB 0.901 30.696 29.700 0.159 0.000 1.070 84 E HN 0.743 nan 8.360 nan 0.000 0.401 85 G N 4.862 113.666 108.800 0.007 0.000 2.335 85 G HA2 0.516 4.476 3.960 -0.000 0.000 0.316 85 G HA3 0.516 4.476 3.960 -0.000 0.000 0.316 85 G C -0.529 174.353 174.900 -0.029 0.000 1.129 85 G CA -0.516 44.565 45.100 -0.032 0.000 0.899 85 G HN 0.525 nan 8.290 nan 0.000 0.448 86 I N 2.057 122.577 120.570 -0.084 0.000 2.436 86 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 86 I C -0.219 175.823 176.117 -0.126 0.000 1.010 86 I CA -0.597 60.640 61.300 -0.106 0.000 1.098 86 I CB 2.334 40.210 38.000 -0.206 0.000 1.266 86 I HN 0.159 nan 8.210 nan 0.000 0.434 87 L N 6.788 127.975 121.223 -0.061 0.000 2.334 87 L HA 0.680 5.020 4.340 -0.000 0.000 0.286 87 L C 0.126 176.981 176.870 -0.025 0.000 1.108 87 L CA 0.030 54.847 54.840 -0.038 0.000 0.875 87 L CB 0.293 42.349 42.059 -0.006 0.000 1.246 87 L HN 0.785 nan 8.230 nan 0.000 0.439 88 A N 2.352 125.143 122.820 -0.048 0.000 2.608 88 A HA 0.358 4.678 4.320 -0.000 0.000 0.292 88 A C -1.465 176.151 177.584 0.053 0.000 1.066 88 A CA -0.726 51.314 52.037 0.004 0.000 0.676 88 A CB 1.465 20.446 19.000 -0.032 0.000 1.277 88 A HN 0.437 nan 8.150 nan 0.000 0.413 89 D N 0.897 121.376 120.400 0.131 0.000 2.338 89 D HA 0.165 4.805 4.640 -0.000 0.000 0.255 89 D C 0.809 177.240 176.300 0.218 0.000 1.237 89 D CA -0.142 53.975 54.000 0.195 0.000 0.883 89 D CB 0.232 41.171 40.800 0.232 0.000 1.087 89 D HN 0.415 nan 8.370 nan 0.000 0.485 90 F N 4.390 124.361 119.950 0.035 0.000 2.161 90 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 90 F C 1.689 177.515 175.800 0.042 0.000 1.089 90 F CA 1.304 59.305 58.000 0.002 0.000 1.282 90 F CB 0.029 38.922 39.000 -0.179 0.000 1.010 90 F HN 0.451 nan 8.300 nan 0.000 0.485 91 L N -0.364 120.821 121.223 -0.063 0.000 2.275 91 L HA -0.138 4.201 4.340 -0.000 0.000 0.215 91 L C 1.604 178.511 176.870 0.062 0.000 1.119 91 L CA 0.835 55.682 54.840 0.011 0.000 0.790 91 L CB -0.449 41.628 42.059 0.030 0.000 0.919 91 L HN 0.216 nan 8.230 nan 0.000 0.443 92 L N -2.369 118.918 121.223 0.106 0.000 2.808 92 L HA 0.136 4.475 4.340 -0.000 0.000 0.246 92 L C 0.105 177.023 176.870 0.081 0.000 1.153 92 L CA -0.572 54.306 54.840 0.063 0.000 0.956 92 L CB 0.131 42.258 42.059 0.113 0.000 1.270 92 L HN 0.207 nan 8.230 nan 0.000 0.528 93 W N 2.774 124.002 121.300 -0.120 0.000 2.266 93 W HA 0.239 4.899 4.660 -0.000 0.000 0.317 93 W C 0.024 176.482 176.519 -0.101 0.000 1.310 93 W CA -0.156 57.137 57.345 -0.087 0.000 1.207 93 W CB 0.730 30.149 29.460 -0.067 0.000 1.199 93 W HN -0.086 nan 8.180 nan 0.000 0.544 94 E N 7.969 127.846 120.200 -0.538 0.000 2.331 94 E HA 0.213 4.563 4.350 -0.000 0.000 0.243 94 E C -2.055 174.109 176.600 -0.727 0.000 0.925 94 E CA -1.570 54.478 56.400 -0.588 0.000 0.760 94 E CB 0.884 30.419 29.700 -0.275 0.000 1.254 94 E HN 0.378 nan 8.360 nan 0.000 0.419 95 P HA 0.184 nan 4.420 nan 0.000 0.276 95 P C 0.897 178.019 177.300 -0.296 0.000 1.261 95 P CA -0.325 62.412 63.100 -0.604 0.000 0.800 95 P CB 1.072 32.381 31.700 -0.652 0.000 1.066 96 G N -0.181 108.523 108.800 -0.161 0.000 2.424 96 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.214 96 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.214 96 G C 0.407 175.223 174.900 -0.139 0.000 1.202 96 G CA 0.441 45.468 45.100 -0.121 0.000 0.793 96 G HN 0.665 nan 8.290 nan 0.000 0.534 97 E N -0.109 119.987 120.200 -0.174 0.000 2.207 97 E HA 0.590 4.940 4.350 -0.000 0.000 0.270 97 E C -0.052 176.378 176.600 -0.285 0.000 0.927 97 E CA -0.855 55.423 56.400 -0.203 0.000 0.799 97 E CB 1.907 31.481 29.700 -0.209 0.000 1.172 97 E HN 0.233 nan 8.360 nan 0.000 0.404 98 A N 2.589 125.297 122.820 -0.187 0.000 2.310 98 A HA 0.408 4.728 4.320 -0.000 0.000 0.260 98 A C -0.834 176.616 177.584 -0.223 0.000 1.112 98 A CA 0.007 51.992 52.037 -0.087 0.000 0.804 98 A CB 0.187 19.189 19.000 0.003 0.000 1.081 98 A HN 0.524 nan 8.150 nan 0.000 0.499 99 F N -1.128 118.847 119.950 0.041 0.000 2.538 99 F HA 0.322 4.848 4.527 -0.000 0.000 0.325 99 F C 1.075 176.890 175.800 0.025 0.000 1.066 99 F CA -0.453 57.576 58.000 0.048 0.000 0.946 99 F CB 1.853 40.905 39.000 0.087 0.000 1.199 99 F HN 0.655 nan 8.300 nan 0.000 0.473 100 D N 0.765 121.275 120.400 0.183 0.000 2.183 100 D HA 0.030 4.670 4.640 -0.000 0.000 0.205 100 D C -0.139 176.202 176.300 0.068 0.000 0.962 100 D CA 1.274 55.331 54.000 0.095 0.000 0.849 100 D CB 0.574 41.413 40.800 0.065 0.000 0.978 100 D HN 0.155 nan 8.370 nan 0.000 0.488 101 L N 0.641 121.899 121.223 0.059 0.000 2.464 101 L HA 0.427 4.767 4.340 -0.000 0.000 0.266 101 L C -1.703 175.132 176.870 -0.059 0.000 0.965 101 L CA -0.472 54.335 54.840 -0.055 0.000 0.833 101 L CB 2.295 44.215 42.059 -0.233 0.000 1.296 101 L HN -0.226 nan 8.230 nan 0.000 0.405 102 I N 6.359 126.886 120.570 -0.072 0.000 2.447 102 I HA 0.515 4.685 4.170 -0.000 0.000 0.287 102 I C -1.261 174.817 176.117 -0.065 0.000 1.023 102 I CA -0.755 60.495 61.300 -0.084 0.000 1.083 102 I CB 1.690 39.658 38.000 -0.053 0.000 1.245 102 I HN 0.459 nan 8.210 nan 0.000 0.434 103 L N 4.325 125.520 121.223 -0.047 0.000 2.393 103 L HA 1.143 5.483 4.340 -0.000 0.000 0.260 103 L C -0.108 176.570 176.870 -0.320 0.000 1.002 103 L CA -0.836 53.957 54.840 -0.079 0.000 0.818 103 L CB 1.196 43.165 42.059 -0.150 0.000 1.369 103 L HN 0.732 nan 8.230 nan 0.000 0.412 104 G N 0.465 108.816 108.800 -0.749 0.000 2.356 104 G HA2 0.123 4.082 3.960 -0.000 0.000 0.288 104 G HA3 0.123 4.082 3.960 -0.000 0.000 0.288 104 G C -2.030 172.232 174.900 -1.062 0.000 1.302 104 G CA -0.653 43.653 45.100 -1.323 0.000 0.887 104 G HN 0.965 nan 8.290 nan 0.000 0.521 105 N N 1.670 119.936 118.700 -0.724 0.000 2.558 105 N HA 0.544 5.284 4.740 -0.000 0.000 0.242 105 N C -2.329 172.781 175.510 -0.666 0.000 0.979 105 N CA -1.523 51.234 53.050 -0.488 0.000 0.931 105 N CB 1.810 40.205 38.487 -0.153 0.000 1.122 105 N HN 0.368 nan 8.380 nan 0.000 0.508 106 P HA 0.227 nan 4.420 nan 0.000 0.274 106 P C -2.840 173.937 177.300 -0.872 0.000 1.237 106 P CA -1.185 61.301 63.100 -1.022 0.000 0.793 106 P CB 0.343 31.462 31.700 -0.968 0.000 0.977 107 P HA 0.125 nan 4.420 nan 0.000 0.275 107 P C -1.012 176.099 177.300 -0.314 0.000 1.227 107 P CA 0.333 63.053 63.100 -0.635 0.000 0.781 107 P CB 0.150 31.584 31.700 -0.442 0.000 0.906 108 Y N 0.637 120.820 120.300 -0.195 0.000 2.457 108 Y HA 0.767 5.316 4.550 -0.000 0.000 0.333 108 Y C 1.184 177.070 175.900 -0.024 0.000 1.119 108 Y CA -1.058 57.012 58.100 -0.051 0.000 1.143 108 Y CB 1.481 39.898 38.460 -0.072 0.000 1.230 108 Y HN 0.797 nan 8.280 nan 0.000 0.469 109 G N 1.001 109.921 108.800 0.200 0.000 2.312 109 G HA2 0.213 4.173 3.960 -0.000 0.000 0.347 109 G HA3 0.213 4.173 3.960 -0.000 0.000 0.347 109 G C -1.787 173.154 174.900 0.069 0.000 1.564 109 G CA -1.230 43.942 45.100 0.121 0.000 0.981 109 G HN 0.564 nan 8.290 nan 0.000 0.678 110 I N 0.871 121.482 120.570 0.069 0.000 2.395 110 I HA 0.302 4.472 4.170 -0.000 0.000 0.289 110 I C 0.757 176.889 176.117 0.026 0.000 1.023 110 I CA -0.869 60.413 61.300 -0.031 0.000 1.350 110 I CB 1.583 39.482 38.000 -0.169 0.000 1.409 110 I HN 0.254 nan 8.210 nan 0.000 0.507 111 V N 6.294 126.252 119.914 0.073 0.000 2.439 111 V HA 0.636 4.756 4.120 -0.000 0.000 0.271 111 V C 0.714 176.869 176.094 0.101 0.000 1.040 111 V CA 0.189 62.592 62.300 0.171 0.000 1.002 111 V CB 0.048 32.079 31.823 0.347 0.000 1.000 111 V HN 1.052 nan 8.190 nan 0.000 0.477 112 G N 3.630 112.545 108.800 0.192 0.000 2.428 112 G HA2 0.351 4.311 3.960 -0.000 0.000 0.304 112 G HA3 0.351 4.311 3.960 -0.000 0.000 0.304 112 G C -1.023 174.109 174.900 0.387 0.000 1.303 112 G CA -0.770 44.482 45.100 0.253 0.000 0.825 112 G HN 0.587 nan 8.290 nan 0.000 0.484 113 E N 0.135 120.557 120.200 0.371 0.000 2.465 113 E HA 0.342 4.692 4.350 -0.000 0.000 0.260 113 E C 1.616 178.326 176.600 0.183 0.000 0.980 113 E CA 0.449 56.982 56.400 0.222 0.000 0.927 113 E CB 1.066 30.861 29.700 0.158 0.000 0.934 113 E HN 0.695 nan 8.360 nan 0.000 0.459 114 A N 3.518 126.340 122.820 0.004 0.000 2.024 114 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 114 A C 2.084 179.650 177.584 -0.031 0.000 1.164 114 A CA 1.946 53.888 52.037 -0.159 0.000 0.643 114 A CB -0.632 18.015 19.000 -0.589 0.000 0.806 114 A HN 0.730 nan 8.150 nan 0.000 0.451 115 S N -1.425 114.253 115.700 -0.037 0.000 2.474 115 S HA -0.062 4.407 4.470 -0.000 0.000 0.235 115 S C 1.545 176.095 174.600 -0.083 0.000 0.997 115 S CA 1.616 59.791 58.200 -0.043 0.000 0.949 115 S CB 0.003 63.184 63.200 -0.033 0.000 0.766 115 S HN 0.498 nan 8.310 nan 0.000 0.517 116 K N -0.615 119.695 120.400 -0.150 0.000 2.504 116 K HA 0.393 4.713 4.320 -0.000 0.000 0.203 116 K C -0.816 175.459 176.600 -0.541 0.000 1.350 116 K CA 0.018 56.050 56.287 -0.426 0.000 0.953 116 K CB 0.576 32.664 32.500 -0.686 0.000 1.243 116 K HN 0.471 nan 8.250 nan 0.000 0.534 117 Y N 0.201 120.580 120.300 0.133 0.000 2.485 117 Y HA 0.330 4.880 4.550 -0.000 0.000 0.345 117 Y C -1.848 174.170 175.900 0.198 0.000 0.998 117 Y CA -2.382 55.805 58.100 0.144 0.000 1.059 117 Y CB 1.991 40.533 38.460 0.137 0.000 1.234 117 Y HN -0.104 nan 8.280 nan 0.000 0.461 118 P HA 0.010 nan 4.420 nan 0.000 0.230 118 P C -0.043 177.031 177.300 -0.375 0.000 1.168 118 P CA 1.133 64.256 63.100 0.037 0.000 0.793 118 P CB 0.969 32.692 31.700 0.039 0.000 0.851 119 I N 1.623 122.078 120.570 -0.193 0.000 2.312 119 I HA 0.212 4.381 4.170 -0.000 0.000 0.290 119 I C -0.041 175.995 176.117 -0.134 0.000 1.008 119 I CA -0.962 60.201 61.300 -0.227 0.000 1.226 119 I CB -0.116 37.894 38.000 0.017 0.000 1.371 119 I HN 0.027 nan 8.210 nan 0.000 0.468 120 H N 5.330 124.446 119.070 0.076 0.000 2.685 120 H HA 0.621 5.177 4.556 -0.000 0.000 0.307 120 H C -0.047 175.263 175.328 -0.030 0.000 1.017 120 H CA -0.829 55.238 56.048 0.031 0.000 1.237 120 H CB 1.680 31.443 29.762 0.002 0.000 1.409 120 H HN 0.464 nan 8.280 nan 0.000 0.488 121 V N -0.332 119.621 119.914 0.064 0.000 3.155 121 V HA 0.568 4.688 4.120 -0.000 0.000 0.313 121 V C -0.239 175.806 176.094 -0.083 0.000 1.162 121 V CA -1.333 60.931 62.300 -0.060 0.000 1.048 121 V CB 1.363 33.197 31.823 0.018 0.000 1.092 121 V HN 0.486 nan 8.190 nan 0.000 0.447 122 F N 0.623 120.582 119.950 0.015 0.000 2.496 122 F HA 0.304 4.830 4.527 -0.000 0.000 0.344 122 F C 1.907 177.685 175.800 -0.037 0.000 1.155 122 F CA 0.394 58.389 58.000 -0.008 0.000 1.302 122 F CB 0.745 39.730 39.000 -0.026 0.000 1.159 122 F HN 0.739 nan 8.300 nan 0.000 0.595 123 K N 1.918 122.440 120.400 0.203 0.000 2.103 123 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 123 K C 1.969 178.569 176.600 0.000 0.000 1.048 123 K CA 1.398 57.730 56.287 0.074 0.000 0.930 123 K CB -0.233 32.304 32.500 0.061 0.000 0.716 123 K HN 0.780 nan 8.250 nan 0.000 0.444 124 A N 0.407 123.231 122.820 0.006 0.000 2.015 124 A HA -0.075 4.244 4.320 -0.000 0.000 0.219 124 A C 2.123 179.638 177.584 -0.114 0.000 1.163 124 A CA 1.314 53.314 52.037 -0.062 0.000 0.646 124 A CB -0.300 18.655 19.000 -0.075 0.000 0.806 124 A HN 0.173 nan 8.150 nan 0.000 0.448 125 V N 0.016 119.868 119.914 -0.104 0.000 2.379 125 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 125 V C 2.459 178.204 176.094 -0.582 0.000 1.044 125 V CA 2.148 64.271 62.300 -0.294 0.000 1.036 125 V CB -0.563 31.134 31.823 -0.210 0.000 0.664 125 V HN 0.642 nan 8.190 nan 0.000 0.453 126 K N -0.013 120.170 120.400 -0.360 0.000 2.147 126 K HA -0.217 4.103 4.320 -0.000 0.000 0.205 126 K C 1.759 178.156 176.600 -0.337 0.000 1.049 126 K CA 1.703 57.804 56.287 -0.308 0.000 0.936 126 K CB -0.155 32.304 32.500 -0.069 0.000 0.722 126 K HN 0.425 nan 8.250 nan 0.000 0.446 127 D N 0.910 121.159 120.400 -0.252 0.000 2.144 127 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 127 D C 1.865 178.018 176.300 -0.245 0.000 0.984 127 D CA 0.868 54.732 54.000 -0.227 0.000 0.834 127 D CB -0.053 40.656 40.800 -0.152 0.000 0.955 127 D HN 0.225 nan 8.370 nan 0.000 0.465 128 L N -0.172 120.897 121.223 -0.257 0.000 2.141 128 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 128 L C 2.263 179.029 176.870 -0.172 0.000 1.094 128 L CA 0.733 55.443 54.840 -0.217 0.000 0.763 128 L CB -0.314 41.624 42.059 -0.202 0.000 0.908 128 L HN 0.063 nan 8.230 nan 0.000 0.437 129 Y N 0.596 120.729 120.300 -0.279 0.000 2.200 129 Y HA -0.201 4.349 4.550 -0.000 0.000 0.290 129 Y C 2.527 178.147 175.900 -0.467 0.000 1.137 129 Y CA 0.721 58.646 58.100 -0.292 0.000 1.163 129 Y CB -0.696 37.586 38.460 -0.298 0.000 0.988 129 Y HN 0.122 nan 8.280 nan 0.000 0.518 130 K N 0.171 120.251 120.400 -0.534 0.000 2.097 130 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 130 K C 2.179 178.617 176.600 -0.271 0.000 1.050 130 K CA 1.237 57.199 56.287 -0.541 0.000 0.938 130 K CB -0.108 32.064 32.500 -0.547 0.000 0.718 130 K HN 0.164 nan 8.250 nan 0.000 0.442 131 K N 0.813 121.062 120.400 -0.251 0.000 2.057 131 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 131 K C 1.998 178.452 176.600 -0.244 0.000 1.050 131 K CA 1.262 57.425 56.287 -0.205 0.000 0.935 131 K CB -0.013 32.377 32.500 -0.184 0.000 0.715 131 K HN 0.120 nan 8.250 nan 0.000 0.439 132 A N 0.225 122.815 122.820 -0.383 0.000 2.021 132 A HA 0.080 4.400 4.320 -0.000 0.000 0.216 132 A C 0.140 177.342 177.584 -0.638 0.000 1.163 132 A CA 0.445 52.119 52.037 -0.605 0.000 0.676 132 A CB 0.042 18.486 19.000 -0.927 0.000 0.818 132 A HN 0.182 nan 8.150 nan 0.000 0.453 133 F N 0.171 120.081 119.950 -0.066 0.000 2.375 133 F HA 0.319 4.846 4.527 -0.000 0.000 0.361 133 F C 1.472 177.216 175.800 -0.094 0.000 1.117 133 F CA -0.686 57.277 58.000 -0.061 0.000 1.037 133 F CB 1.463 40.513 39.000 0.083 0.000 1.192 133 F HN 0.112 nan 8.300 nan 0.000 0.452 134 S N -0.512 115.196 115.700 0.013 0.000 2.481 134 S HA -0.130 4.339 4.470 -0.000 0.000 0.231 134 S C 1.632 176.177 174.600 -0.092 0.000 0.996 134 S CA 1.103 59.276 58.200 -0.046 0.000 0.942 134 S CB -0.731 62.444 63.200 -0.043 0.000 0.768 134 S HN 0.701 nan 8.310 nan 0.000 0.520 135 T N -3.608 110.847 114.554 -0.166 0.000 3.065 135 T HA 0.082 4.432 4.350 -0.000 0.000 0.252 135 T C 0.463 174.818 174.700 -0.575 0.000 1.099 135 T CA -0.548 61.401 62.100 -0.252 0.000 1.063 135 T CB -0.547 68.186 68.868 -0.225 0.000 0.948 135 T HN 0.517 nan 8.240 nan 0.000 0.506 136 W N 3.363 124.209 121.300 -0.758 0.000 2.505 136 W HA 0.334 4.994 4.660 -0.000 0.000 0.332 136 W C -0.138 175.955 176.519 -0.711 0.000 1.434 136 W CA 0.115 56.801 57.345 -1.098 0.000 1.320 136 W CB -0.028 29.178 29.460 -0.424 0.000 1.363 136 W HN 0.208 nan 8.180 nan 0.000 0.565 137 K N 4.786 124.705 120.400 -0.802 0.000 2.501 137 K HA 0.473 4.793 4.320 -0.000 0.000 0.252 137 K C 0.559 177.022 176.600 -0.228 0.000 0.934 137 K CA 0.205 56.311 56.287 -0.302 0.000 0.797 137 K CB 1.252 33.608 32.500 -0.242 0.000 1.270 137 K HN 0.676 nan 8.250 nan 0.000 0.431 138 G N 3.266 112.017 108.800 -0.082 0.000 2.596 138 G HA2 -0.374 3.585 3.960 -0.000 0.000 0.295 138 G HA3 -0.374 3.585 3.960 -0.000 0.000 0.295 138 G C 0.487 175.368 174.900 -0.033 0.000 1.240 138 G CA 0.526 45.591 45.100 -0.058 0.000 0.985 138 G HN 0.721 nan 8.290 nan 0.000 0.555 139 K N -1.089 119.258 120.400 -0.089 0.000 2.155 139 K HA 0.158 4.478 4.320 -0.000 0.000 0.203 139 K C 1.243 177.717 176.600 -0.211 0.000 1.052 139 K CA 0.962 57.185 56.287 -0.105 0.000 0.948 139 K CB 0.000 32.387 32.500 -0.188 0.000 0.728 139 K HN 0.631 nan 8.250 nan 0.000 0.448 140 Y N 0.217 120.164 120.300 -0.588 0.000 2.855 140 Y HA -0.380 4.169 4.550 -0.000 0.000 0.414 140 Y C -0.178 175.307 175.900 -0.691 0.000 1.503 140 Y CA 0.444 57.984 58.100 -0.933 0.000 1.572 140 Y CB -0.497 36.984 38.460 -1.631 0.000 1.659 140 Y HN 0.260 nan 8.280 nan 0.000 0.429 141 N N -0.153 117.870 118.700 -1.129 0.000 2.591 141 N HA 0.273 5.013 4.740 -0.000 0.000 0.263 141 N C -0.029 175.125 175.510 -0.594 0.000 1.308 141 N CA -0.212 52.448 53.050 -0.651 0.000 0.837 141 N CB 1.476 39.690 38.487 -0.455 0.000 1.548 141 N HN 0.520 nan 8.380 nan 0.000 0.493 142 L N 2.282 123.388 121.223 -0.195 0.000 2.046 142 L HA -0.115 4.224 4.340 -0.000 0.000 0.208 142 L C 2.236 179.128 176.870 0.037 0.000 1.077 142 L CA 1.855 56.693 54.840 -0.004 0.000 0.747 142 L CB -1.236 40.877 42.059 0.090 0.000 0.896 142 L HN 0.741 nan 8.230 nan 0.000 0.432 143 Y N -1.900 118.368 120.300 -0.054 0.000 2.352 143 Y HA 0.101 4.651 4.550 -0.000 0.000 0.292 143 Y C 2.096 177.948 175.900 -0.080 0.000 1.136 143 Y CA 0.948 59.019 58.100 -0.047 0.000 1.227 143 Y CB -1.344 37.078 38.460 -0.064 0.000 0.991 143 Y HN 0.010 nan 8.280 nan 0.000 0.545 144 G N 0.549 108.901 108.800 -0.746 0.000 2.403 144 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.216 144 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.216 144 G C 1.794 176.542 174.900 -0.253 0.000 1.154 144 G CA 0.800 45.550 45.100 -0.584 0.000 0.784 144 G HN 0.628 nan 8.290 nan 0.000 0.538 145 A N 0.282 122.930 122.820 -0.287 0.000 1.930 145 A HA 0.184 4.503 4.320 -0.000 0.000 0.217 145 A C 2.121 179.387 177.584 -0.529 0.000 1.175 145 A CA 1.023 52.694 52.037 -0.610 0.000 0.627 145 A CB -0.493 18.203 19.000 -0.506 0.000 0.815 145 A HN 0.266 nan 8.150 nan 0.000 0.443 146 F N -0.067 119.774 119.950 -0.182 0.000 2.171 146 F HA -0.087 4.439 4.527 -0.000 0.000 0.300 146 F C 2.093 178.052 175.800 0.265 0.000 1.090 146 F CA 1.275 59.371 58.000 0.160 0.000 1.293 146 F CB -0.282 38.807 39.000 0.148 0.000 1.013 146 F HN 0.111 nan 8.300 nan 0.000 0.486 147 L N -0.375 121.005 121.223 0.262 0.000 1.994 147 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 147 L C 2.541 179.380 176.870 -0.052 0.000 1.071 147 L CA 1.753 56.627 54.840 0.058 0.000 0.745 147 L CB -0.595 41.414 42.059 -0.082 0.000 0.892 147 L HN 0.139 nan 8.230 nan 0.000 0.431 148 E N 0.183 120.311 120.200 -0.120 0.000 2.106 148 E HA -0.290 4.060 4.350 -0.000 0.000 0.192 148 E C 2.116 178.728 176.600 0.020 0.000 0.984 148 E CA 1.186 57.491 56.400 -0.158 0.000 0.806 148 E CB 0.187 29.662 29.700 -0.375 0.000 0.750 148 E HN 0.127 nan 8.360 nan 0.000 0.458 149 K N 0.782 121.210 120.400 0.047 0.000 2.057 149 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 149 K C 1.777 178.454 176.600 0.129 0.000 1.049 149 K CA 1.506 57.875 56.287 0.137 0.000 0.931 149 K CB -0.493 32.023 32.500 0.025 0.000 0.714 149 K HN 0.155 nan 8.250 nan 0.000 0.440 150 A N 0.002 122.959 122.820 0.229 0.000 1.933 150 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 150 A C 2.280 179.914 177.584 0.082 0.000 1.175 150 A CA 1.711 53.872 52.037 0.206 0.000 0.628 150 A CB -0.665 18.329 19.000 -0.010 0.000 0.814 150 A HN 0.126 nan 8.150 nan 0.000 0.444 151 V N 0.030 119.966 119.914 0.037 0.000 2.343 151 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 151 V C 2.571 178.759 176.094 0.155 0.000 1.051 151 V CA 2.176 64.512 62.300 0.060 0.000 1.036 151 V CB -0.799 31.026 31.823 0.003 0.000 0.654 151 V HN 0.528 nan 8.190 nan 0.000 0.451 152 R N -0.319 120.285 120.500 0.174 0.000 2.148 152 R HA 0.057 4.397 4.340 -0.000 0.000 0.223 152 R C 1.859 178.216 176.300 0.094 0.000 1.088 152 R CA 0.891 57.078 56.100 0.145 0.000 0.985 152 R CB -0.194 30.183 30.300 0.130 0.000 0.880 152 R HN 0.424 nan 8.270 nan 0.000 0.451 153 L N 0.935 122.224 121.223 0.109 0.000 2.612 153 L HA 0.120 4.460 4.340 -0.000 0.000 0.230 153 L C -0.011 176.990 176.870 0.219 0.000 1.140 153 L CA -0.310 54.615 54.840 0.141 0.000 0.896 153 L CB 0.093 42.257 42.059 0.175 0.000 1.065 153 L HN 0.048 nan 8.230 nan 0.000 0.447 154 L N 0.636 121.963 121.223 0.174 0.000 2.307 154 L HA 0.293 4.633 4.340 -0.000 0.000 0.282 154 L C 0.363 177.307 176.870 0.124 0.000 1.051 154 L CA -0.082 54.864 54.840 0.175 0.000 0.804 154 L CB 1.052 43.219 42.059 0.179 0.000 1.197 154 L HN -0.042 nan 8.230 nan 0.000 0.431 155 K N 4.429 124.890 120.400 0.102 0.000 2.276 155 K HA 0.226 4.546 4.320 -0.000 0.000 0.259 155 K C -2.253 174.376 176.600 0.048 0.000 1.001 155 K CA -1.416 54.903 56.287 0.054 0.000 0.927 155 K CB 0.172 32.691 32.500 0.032 0.000 0.969 155 K HN 0.405 nan 8.250 nan 0.000 0.490 156 P HA -0.046 nan 4.420 nan 0.000 0.262 156 P C 0.315 177.620 177.300 0.007 0.000 1.199 156 P CA 0.858 63.968 63.100 0.016 0.000 0.763 156 P CB 0.440 32.145 31.700 0.008 0.000 0.790 157 G N 2.309 111.104 108.800 -0.008 0.000 2.176 157 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.253 157 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.253 157 G C 0.622 175.515 174.900 -0.012 0.000 0.979 157 G CA -0.221 44.867 45.100 -0.020 0.000 0.641 157 G HN 0.873 nan 8.290 nan 0.000 0.530 158 G N -0.787 108.020 108.800 0.013 0.000 2.527 158 G HA2 0.573 4.533 3.960 -0.000 0.000 0.248 158 G HA3 0.573 4.533 3.960 -0.000 0.000 0.248 158 G C -0.029 174.884 174.900 0.021 0.000 1.231 158 G CA 0.370 45.491 45.100 0.036 0.000 0.838 158 G HN 0.998 nan 8.290 nan 0.000 0.570 159 V N 2.160 122.085 119.914 0.018 0.000 2.513 159 V HA 0.516 4.636 4.120 -0.000 0.000 0.299 159 V C 0.071 176.170 176.094 0.008 0.000 1.035 159 V CA -0.730 61.571 62.300 0.003 0.000 0.889 159 V CB 1.529 33.340 31.823 -0.020 0.000 0.988 159 V HN 0.693 nan 8.190 nan 0.000 0.440 160 L N 5.372 126.614 121.223 0.031 0.000 2.362 160 L HA 0.804 5.144 4.340 -0.000 0.000 0.275 160 L C -1.305 175.525 176.870 -0.066 0.000 0.998 160 L CA -0.421 54.377 54.840 -0.071 0.000 0.820 160 L CB 1.839 43.844 42.059 -0.091 0.000 1.270 160 L HN 0.478 nan 8.230 nan 0.000 0.415 161 V N 5.401 125.263 119.914 -0.086 0.000 2.398 161 V HA 0.471 4.590 4.120 -0.000 0.000 0.282 161 V C -0.804 175.395 176.094 0.175 0.000 1.014 161 V CA -0.367 61.936 62.300 0.005 0.000 0.838 161 V CB 1.073 32.877 31.823 -0.031 0.000 1.018 161 V HN 0.488 nan 8.190 nan 0.000 0.432 162 F N 2.751 122.652 119.950 -0.082 0.000 2.538 162 F HA 0.678 5.205 4.527 -0.000 0.000 0.325 162 F C 0.058 175.835 175.800 -0.039 0.000 1.066 162 F CA -1.574 56.359 58.000 -0.113 0.000 0.946 162 F CB 2.216 41.163 39.000 -0.088 0.000 1.199 162 F HN 0.234 nan 8.300 nan 0.000 0.473 163 V N 5.357 125.330 119.914 0.099 0.000 2.370 163 V HA 0.804 4.924 4.120 -0.000 0.000 0.283 163 V C -1.125 175.031 176.094 0.103 0.000 1.023 163 V CA -0.374 62.011 62.300 0.142 0.000 0.857 163 V CB 1.140 33.106 31.823 0.239 0.000 0.985 163 V HN 0.612 nan 8.190 nan 0.000 0.443 164 V N 4.442 124.339 119.914 -0.029 0.000 3.159 164 V HA 0.786 4.906 4.120 -0.000 0.000 0.308 164 V C -2.897 172.841 176.094 -0.593 0.000 1.190 164 V CA -2.744 59.269 62.300 -0.477 0.000 1.037 164 V CB 1.874 33.390 31.823 -0.511 0.000 1.060 164 V HN 0.641 nan 8.190 nan 0.000 0.437 165 P HA 0.267 nan 4.420 nan 0.000 0.269 165 P C 0.420 177.524 177.300 -0.326 0.000 1.217 165 P CA 0.492 63.202 63.100 -0.650 0.000 0.783 165 P CB 0.722 31.962 31.700 -0.767 0.000 0.898 166 A N 1.434 124.141 122.820 -0.189 0.000 2.238 166 A HA -0.047 4.273 4.320 -0.000 0.000 0.208 166 A C 1.772 179.144 177.584 -0.352 0.000 1.177 166 A CA 1.313 53.186 52.037 -0.274 0.000 0.804 166 A CB -1.476 17.460 19.000 -0.107 0.000 0.823 166 A HN 0.617 nan 8.150 nan 0.000 0.482 167 T N -2.386 112.082 114.554 -0.144 0.000 2.915 167 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 167 T C 1.729 176.382 174.700 -0.079 0.000 1.071 167 T CA 1.131 63.217 62.100 -0.024 0.000 1.132 167 T CB -0.675 68.263 68.868 0.115 0.000 0.878 167 T HN 0.840 nan 8.240 nan 0.000 0.479 168 W N 1.791 122.866 121.300 -0.375 0.000 2.595 168 W HA 0.161 4.821 4.660 -0.000 0.000 0.257 168 W C 1.134 177.609 176.519 -0.074 0.000 1.267 168 W CA -0.211 56.877 57.345 -0.428 0.000 1.300 168 W CB -0.926 28.164 29.460 -0.617 0.000 1.120 168 W HN 0.260 nan 8.180 nan 0.000 0.618 169 L N 1.511 122.239 121.223 -0.825 0.000 2.141 169 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 169 L C 2.475 179.220 176.870 -0.209 0.000 1.094 169 L CA 1.702 56.078 54.840 -0.772 0.000 0.763 169 L CB -0.791 40.620 42.059 -1.080 0.000 0.908 169 L HN -0.001 nan 8.230 nan 0.000 0.437 170 V N -4.706 115.185 119.914 -0.039 0.000 3.359 170 V HA 0.225 4.345 4.120 -0.000 0.000 0.245 170 V C 1.029 177.212 176.094 0.148 0.000 1.247 170 V CA -0.336 62.033 62.300 0.114 0.000 1.145 170 V CB -0.033 31.908 31.823 0.196 0.000 0.906 170 V HN 0.041 nan 8.190 nan 0.000 0.464 171 L N 1.371 122.721 121.223 0.211 0.000 2.417 171 L HA 0.370 4.710 4.340 -0.000 0.000 0.268 171 L C 1.768 178.782 176.870 0.240 0.000 1.158 171 L CA -0.203 54.785 54.840 0.246 0.000 0.819 171 L CB 0.762 43.027 42.059 0.344 0.000 1.112 171 L HN 0.147 nan 8.230 nan 0.000 0.458 172 E N 1.039 121.319 120.200 0.133 0.000 2.150 172 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 172 E C 1.162 177.780 176.600 0.029 0.000 0.985 172 E CA 1.041 57.489 56.400 0.080 0.000 0.814 172 E CB 0.117 29.839 29.700 0.037 0.000 0.752 172 E HN 0.631 nan 8.360 nan 0.000 0.466 173 D N -0.539 119.827 120.400 -0.057 0.000 2.265 173 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 173 D C 0.605 176.680 176.300 -0.375 0.000 0.977 173 D CA 0.731 54.557 54.000 -0.291 0.000 0.871 173 D CB -0.120 40.362 40.800 -0.530 0.000 0.925 173 D HN 0.169 nan 8.370 nan 0.000 0.485 174 F N -0.919 119.120 119.950 0.148 0.000 2.668 174 F HA 0.434 4.961 4.527 -0.000 0.000 0.301 174 F C 1.790 177.711 175.800 0.200 0.000 1.106 174 F CA -0.450 57.675 58.000 0.208 0.000 1.289 174 F CB -0.040 39.103 39.000 0.238 0.000 1.006 174 F HN -0.146 nan 8.300 nan 0.000 0.535 175 A N 0.400 123.359 122.820 0.231 0.000 1.902 175 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 175 A C 2.132 179.796 177.584 0.134 0.000 1.181 175 A CA 1.446 53.584 52.037 0.168 0.000 0.623 175 A CB -0.649 18.408 19.000 0.095 0.000 0.818 175 A HN 0.430 nan 8.150 nan 0.000 0.443 176 L N -1.118 120.163 121.223 0.096 0.000 2.156 176 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 176 L C 2.503 179.454 176.870 0.136 0.000 1.095 176 L CA 0.778 55.661 54.840 0.071 0.000 0.770 176 L CB -0.479 41.574 42.059 -0.010 0.000 0.914 176 L HN 0.442 nan 8.230 nan 0.000 0.439 177 L N 0.001 121.344 121.223 0.200 0.000 2.056 177 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 177 L C 2.760 179.811 176.870 0.303 0.000 1.078 177 L CA 1.660 56.650 54.840 0.250 0.000 0.749 177 L CB -0.426 41.837 42.059 0.339 0.000 0.901 177 L HN 0.072 nan 8.230 nan 0.000 0.433 178 R N -0.402 120.311 120.500 0.354 0.000 2.073 178 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 178 R C 2.164 178.465 176.300 0.002 0.000 1.134 178 R CA 1.856 58.181 56.100 0.374 0.000 0.952 178 R CB -0.402 30.158 30.300 0.433 0.000 0.850 178 R HN 0.519 nan 8.270 nan 0.000 0.433 179 E N -0.123 120.069 120.200 -0.013 0.000 2.110 179 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 179 E C 1.661 178.255 176.600 -0.010 0.000 0.988 179 E CA 1.044 57.382 56.400 -0.103 0.000 0.804 179 E CB -0.163 29.517 29.700 -0.033 0.000 0.745 179 E HN 0.211 nan 8.360 nan 0.000 0.458 180 F N 1.406 121.332 119.950 -0.040 0.000 2.075 180 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 180 F C 1.890 177.689 175.800 -0.001 0.000 1.113 180 F CA 1.425 59.415 58.000 -0.018 0.000 1.218 180 F CB -0.201 38.792 39.000 -0.012 0.000 0.984 180 F HN -0.091 nan 8.300 nan 0.000 0.472 181 L N -0.039 121.241 121.223 0.094 0.000 2.079 181 L HA -0.219 4.120 4.340 -0.000 0.000 0.210 181 L C 2.738 179.766 176.870 0.264 0.000 1.081 181 L CA 1.152 56.052 54.840 0.100 0.000 0.752 181 L CB -1.222 41.011 42.059 0.290 0.000 0.896 181 L HN 0.280 nan 8.230 nan 0.000 0.433 182 A N 1.008 123.841 122.820 0.023 0.000 1.969 182 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 182 A C 2.353 179.939 177.584 0.004 0.000 1.169 182 A CA 1.643 53.639 52.037 -0.068 0.000 0.635 182 A CB -0.436 18.176 19.000 -0.647 0.000 0.810 182 A HN 0.569 nan 8.150 nan 0.000 0.445 183 R N -1.477 118.985 120.500 -0.063 0.000 2.280 183 R HA 0.174 4.514 4.340 -0.000 0.000 0.195 183 R C 0.858 177.120 176.300 -0.063 0.000 0.935 183 R CA 0.767 56.832 56.100 -0.059 0.000 1.033 183 R CB 0.023 30.276 30.300 -0.078 0.000 0.964 183 R HN 0.251 nan 8.270 nan 0.000 0.489 184 E N 0.845 121.001 120.200 -0.074 0.000 2.340 184 E HA 0.199 4.549 4.350 -0.000 0.000 0.194 184 E C 0.722 177.436 176.600 0.190 0.000 0.996 184 E CA 0.954 57.339 56.400 -0.024 0.000 0.869 184 E CB 1.211 30.744 29.700 -0.279 0.000 0.835 184 E HN 0.524 nan 8.360 nan 0.000 0.493 185 G N 0.853 109.773 108.800 0.200 0.000 2.393 185 G HA2 0.213 4.172 3.960 -0.000 0.000 0.264 185 G HA3 0.213 4.172 3.960 -0.000 0.000 0.264 185 G C -1.473 173.387 174.900 -0.066 0.000 1.221 185 G CA -0.621 44.410 45.100 -0.114 0.000 0.912 185 G HN 0.040 nan 8.290 nan 0.000 0.483 186 K N -0.532 119.700 120.400 -0.279 0.000 2.164 186 K HA 0.783 5.103 4.320 -0.000 0.000 0.258 186 K C -1.146 175.428 176.600 -0.044 0.000 0.951 186 K CA -0.537 55.711 56.287 -0.065 0.000 0.844 186 K CB 2.024 34.492 32.500 -0.054 0.000 1.099 186 K HN 0.361 nan 8.250 nan 0.000 0.435 187 T N 1.290 115.943 114.554 0.166 0.000 2.841 187 T HA 0.323 4.673 4.350 -0.000 0.000 0.283 187 T C -0.911 173.862 174.700 0.122 0.000 1.000 187 T CA -0.837 61.404 62.100 0.234 0.000 0.977 187 T CB 1.599 70.687 68.868 0.366 0.000 0.979 187 T HN 0.554 nan 8.240 nan 0.000 0.446 188 S N 1.908 117.699 115.700 0.151 0.000 2.478 188 S HA 0.598 5.068 4.470 -0.000 0.000 0.312 188 S C -0.412 174.217 174.600 0.048 0.000 1.094 188 S CA -0.685 57.570 58.200 0.092 0.000 1.081 188 S CB 1.231 64.486 63.200 0.092 0.000 1.007 188 S HN 0.514 nan 8.310 nan 0.000 0.475 189 V N 4.412 124.312 119.914 -0.023 0.000 2.384 189 V HA 0.407 4.527 4.120 -0.000 0.000 0.287 189 V C -1.442 174.650 176.094 -0.003 0.000 1.020 189 V CA -0.619 61.707 62.300 0.043 0.000 0.850 189 V CB 0.629 32.422 31.823 -0.050 0.000 0.987 189 V HN 0.836 nan 8.190 nan 0.000 0.436 190 Y N 4.212 124.667 120.300 0.259 0.000 2.402 190 Y HA 0.410 4.960 4.550 -0.001 0.000 0.332 190 Y C -0.217 175.827 175.900 0.239 0.000 0.960 190 Y CA -0.840 57.446 58.100 0.310 0.000 1.228 190 Y CB 0.966 39.618 38.460 0.319 0.000 1.120 190 Y HN 0.677 nan 8.280 nan 0.000 0.491 191 Y N 4.169 124.637 120.300 0.280 0.000 2.436 191 Y HA 0.247 4.797 4.550 -0.001 0.000 0.336 191 Y C -0.005 175.897 175.900 0.004 0.000 1.049 191 Y CA 0.008 58.206 58.100 0.163 0.000 1.294 191 Y CB 0.580 39.206 38.460 0.275 0.000 1.179 191 Y HN 0.731 nan 8.280 nan 0.000 0.520 192 L N 5.050 125.834 121.223 -0.731 0.000 2.433 192 L HA 0.389 4.729 4.340 -0.000 0.000 0.200 192 L C 1.362 177.658 176.870 -0.958 0.000 1.059 192 L CA 0.532 54.883 54.840 -0.814 0.000 0.835 192 L CB -0.434 41.178 42.059 -0.745 0.000 1.076 192 L HN 1.001 nan 8.230 nan 0.000 0.481 193 G N 0.648 108.778 108.800 -1.117 0.000 2.508 193 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 193 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 193 G C -0.439 174.267 174.900 -0.324 0.000 1.287 193 G CA -0.538 44.165 45.100 -0.661 0.000 0.916 193 G HN 0.233 nan 8.290 nan 0.000 0.574 194 E N 1.038 121.141 120.200 -0.163 0.000 1.852 194 E HA 0.317 4.667 4.350 -0.000 0.000 0.276 194 E C 1.468 177.985 176.600 -0.139 0.000 1.163 194 E CA 0.317 56.662 56.400 -0.092 0.000 1.117 194 E CB 0.471 30.161 29.700 -0.016 0.000 1.124 194 E HN 0.977 nan 8.360 nan 0.000 0.458 195 V N -0.889 118.840 119.914 -0.309 0.000 3.621 195 V HA 0.224 4.344 4.120 -0.000 0.000 0.285 195 V C 0.100 175.967 176.094 -0.378 0.000 1.346 195 V CA -0.095 61.994 62.300 -0.352 0.000 1.104 195 V CB -0.479 31.069 31.823 -0.459 0.000 0.913 195 V HN 0.186 nan 8.190 nan 0.000 0.432 196 F N 3.755 123.709 119.950 0.006 0.000 2.361 196 F HA 0.646 5.173 4.527 0.000 0.000 0.364 196 F C -2.147 173.657 175.800 0.007 0.000 1.120 196 F CA -3.421 54.586 58.000 0.012 0.000 1.102 196 F CB 0.831 39.840 39.000 0.016 0.000 1.183 196 F HN -0.022 nan 8.300 nan 0.000 0.476 197 P HA 0.011 nan 4.420 nan 0.000 0.267 197 P C -0.419 176.932 177.300 0.085 0.000 1.205 197 P CA 0.211 63.365 63.100 0.091 0.000 0.765 197 P CB 0.796 32.533 31.700 0.063 0.000 0.828 198 Q N -1.228 118.608 119.800 0.060 0.000 2.264 198 Q HA -0.254 4.086 4.340 -0.000 0.000 0.207 198 Q C -0.295 175.733 176.000 0.047 0.000 0.702 198 Q CA 1.467 57.295 55.803 0.043 0.000 1.411 198 Q CB -2.020 26.734 28.738 0.026 0.000 1.717 198 Q HN 0.422 nan 8.270 nan 0.000 0.683 199 K N 1.431 121.880 120.400 0.082 0.000 2.281 199 K HA 0.300 4.620 4.320 -0.000 0.000 0.272 199 K C -0.501 176.161 176.600 0.104 0.000 1.048 199 K CA -0.354 55.979 56.287 0.076 0.000 0.898 199 K CB 1.023 33.560 32.500 0.061 0.000 1.128 199 K HN 0.044 nan 8.250 nan 0.000 0.460 200 K N 3.025 123.466 120.400 0.069 0.000 2.083 200 K HA 0.187 4.506 4.320 -0.000 0.000 0.246 200 K C -1.189 175.457 176.600 0.078 0.000 1.160 200 K CA -0.180 56.145 56.287 0.063 0.000 1.060 200 K CB 0.105 32.628 32.500 0.039 0.000 1.417 200 K HN 0.304 nan 8.250 nan 0.000 0.329 201 V N 1.722 121.702 119.914 0.110 0.000 2.852 201 V HA 0.224 4.343 4.120 -0.000 0.000 0.300 201 V C -1.414 174.742 176.094 0.105 0.000 1.205 201 V CA -0.656 61.709 62.300 0.108 0.000 0.940 201 V CB 2.211 34.111 31.823 0.130 0.000 1.047 201 V HN 0.474 nan 8.190 nan 0.000 0.429 202 S N 5.217 120.950 115.700 0.055 0.000 2.452 202 S HA 0.833 5.303 4.470 -0.000 0.000 0.284 202 S C 0.011 174.595 174.600 -0.026 0.000 1.171 202 S CA 0.272 58.489 58.200 0.028 0.000 1.064 202 S CB 0.764 64.038 63.200 0.123 0.000 0.967 202 S HN 1.609 nan 8.310 nan 0.000 0.484 203 A N 4.078 126.826 122.820 -0.119 0.000 2.325 203 A HA 0.815 5.134 4.320 -0.000 0.000 0.333 203 A C -0.195 177.278 177.584 -0.185 0.000 1.155 203 A CA -0.695 51.274 52.037 -0.113 0.000 0.814 203 A CB 1.091 20.067 19.000 -0.039 0.000 1.206 203 A HN 1.302 nan 8.150 nan 0.000 0.482 204 V N -0.331 119.544 119.914 -0.066 0.000 2.914 204 V HA 0.825 4.945 4.120 -0.000 0.000 0.314 204 V C -0.474 175.697 176.094 0.128 0.000 1.084 204 V CA -0.821 61.498 62.300 0.031 0.000 0.963 204 V CB 1.431 33.306 31.823 0.086 0.000 1.025 204 V HN 0.627 nan 8.190 nan 0.000 0.432 205 V N 4.308 124.357 119.914 0.224 0.000 2.394 205 V HA 0.479 4.599 4.120 -0.000 0.000 0.282 205 V C -0.015 176.299 176.094 0.367 0.000 1.031 205 V CA -0.315 62.145 62.300 0.267 0.000 0.881 205 V CB 1.414 33.384 31.823 0.245 0.000 0.982 205 V HN 0.882 nan 8.190 nan 0.000 0.451 206 I N 5.966 126.712 120.570 0.293 0.000 2.339 206 I HA 0.513 4.683 4.170 -0.000 0.000 0.290 206 I C 0.102 176.357 176.117 0.230 0.000 0.994 206 I CA -0.543 60.935 61.300 0.296 0.000 1.191 206 I CB 0.556 38.684 38.000 0.212 0.000 1.343 206 I HN 0.606 nan 8.210 nan 0.000 0.458 207 R N 7.754 128.424 120.500 0.283 0.000 2.239 207 R HA 0.310 4.650 4.340 -0.000 0.000 0.332 207 R C -1.877 174.552 176.300 0.214 0.000 0.988 207 R CA -0.528 55.695 56.100 0.204 0.000 0.859 207 R CB 0.919 31.354 30.300 0.225 0.000 1.148 207 R HN 0.612 nan 8.270 nan 0.000 0.482 208 F N 3.034 122.994 119.950 0.017 0.000 2.443 208 F HA 0.317 4.844 4.527 -0.000 0.000 0.335 208 F C -0.610 175.193 175.800 0.005 0.000 1.104 208 F CA -0.445 57.566 58.000 0.017 0.000 1.013 208 F CB 1.694 40.683 39.000 -0.019 0.000 1.136 208 F HN 0.437 nan 8.300 nan 0.000 0.470 209 Q N 5.374 124.748 119.800 -0.710 0.000 2.340 209 Q HA 0.250 4.590 4.340 -0.000 0.000 0.268 209 Q C -0.762 174.710 176.000 -0.880 0.000 1.031 209 Q CA -0.879 54.598 55.803 -0.544 0.000 0.804 209 Q CB 1.707 30.290 28.738 -0.260 0.000 1.286 209 Q HN 0.751 nan 8.270 nan 0.000 0.448 210 K N 2.375 122.520 120.400 -0.425 0.000 3.216 210 K HA 0.128 4.448 4.320 -0.000 0.000 0.277 210 K C -1.360 175.159 176.600 -0.136 0.000 1.246 210 K CA 0.106 56.274 56.287 -0.198 0.000 1.227 210 K CB -0.266 32.289 32.500 0.091 0.000 1.487 210 K HN 0.590 nan 8.250 nan 0.000 0.341 211 S N -1.261 114.320 115.700 -0.199 0.000 2.542 211 S HA 0.673 5.143 4.470 -0.000 0.000 0.276 211 S C -0.019 174.520 174.600 -0.102 0.000 1.148 211 S CA -0.510 57.628 58.200 -0.105 0.000 0.886 211 S CB 1.485 64.643 63.200 -0.070 0.000 1.109 211 S HN 0.519 nan 8.310 nan 0.000 0.458 212 G N 2.108 110.878 108.800 -0.051 0.000 2.542 212 G HA2 0.095 4.055 3.960 -0.000 0.000 0.235 212 G HA3 0.095 4.055 3.960 -0.000 0.000 0.235 212 G C -0.683 174.213 174.900 -0.006 0.000 1.286 212 G CA 0.345 45.430 45.100 -0.026 0.000 0.904 212 G HN 1.813 nan 8.290 nan 0.000 0.577 213 K N -1.383 119.029 120.400 0.020 0.000 2.533 213 K HA 0.794 5.114 4.320 -0.000 0.000 0.284 213 K C 0.234 176.896 176.600 0.105 0.000 1.025 213 K CA 0.045 56.376 56.287 0.073 0.000 0.900 213 K CB 1.478 34.022 32.500 0.073 0.000 1.519 213 K HN 2.761 nan 8.250 nan 0.000 0.432 214 G N -0.306 108.616 108.800 0.204 0.000 2.661 214 G HA2 0.123 4.082 3.960 -0.000 0.000 0.685 214 G HA3 0.123 4.082 3.960 -0.000 0.000 0.685 214 G C -1.946 173.103 174.900 0.249 0.000 1.298 214 G CA -0.397 44.841 45.100 0.229 0.000 0.855 214 G HN 0.847 nan 8.290 nan 0.000 0.560 215 L N -0.067 121.247 121.223 0.152 0.000 2.386 215 L HA 0.879 5.218 4.340 -0.000 0.000 0.271 215 L C 0.034 176.877 176.870 -0.046 0.000 0.993 215 L CA -0.428 54.365 54.840 -0.079 0.000 0.819 215 L CB 2.374 44.074 42.059 -0.600 0.000 1.294 215 L HN 0.868 nan 8.230 nan 0.000 0.414 216 S N 4.798 120.467 115.700 -0.050 0.000 2.478 216 S HA 0.686 5.156 4.470 -0.000 0.000 0.312 216 S C -1.078 173.448 174.600 -0.124 0.000 1.094 216 S CA -0.393 57.757 58.200 -0.082 0.000 1.081 216 S CB 1.415 64.681 63.200 0.110 0.000 1.007 216 S HN 0.588 nan 8.310 nan 0.000 0.475 217 L N 3.999 125.064 121.223 -0.264 0.000 2.296 217 L HA 0.730 5.070 4.340 -0.000 0.000 0.286 217 L C -1.899 174.829 176.870 -0.237 0.000 1.023 217 L CA -0.203 54.501 54.840 -0.226 0.000 0.812 217 L CB 0.480 42.364 42.059 -0.291 0.000 1.223 217 L HN 0.702 nan 8.230 nan 0.000 0.421 218 W N 3.501 124.756 121.300 -0.076 0.000 2.819 218 W HA 0.471 5.130 4.660 -0.001 0.000 0.337 218 W C -0.348 176.365 176.519 0.323 0.000 1.077 218 W CA -0.543 56.869 57.345 0.112 0.000 1.226 218 W CB 1.315 30.748 29.460 -0.044 0.000 1.419 218 W HN 0.412 nan 8.180 nan 0.000 0.502 219 D N 0.615 121.388 120.400 0.622 0.000 2.332 219 D HA 0.603 5.243 4.640 -0.000 0.000 0.252 219 D C -0.318 176.241 176.300 0.431 0.000 1.050 219 D CA -0.025 54.269 54.000 0.490 0.000 0.970 219 D CB 1.522 42.557 40.800 0.391 0.000 1.141 219 D HN 0.321 nan 8.370 nan 0.000 0.485 220 T N -1.491 113.237 114.554 0.289 0.000 2.906 220 T HA 0.685 5.035 4.350 -0.000 0.000 0.295 220 T C -0.746 174.054 174.700 0.167 0.000 1.075 220 T CA -0.952 61.251 62.100 0.171 0.000 1.005 220 T CB 1.639 70.452 68.868 -0.093 0.000 1.136 220 T HN 0.471 nan 8.240 nan 0.000 0.498 221 Q N 0.319 120.223 119.800 0.174 0.000 2.423 221 Q HA 0.568 4.908 4.340 -0.000 0.000 0.278 221 Q C -1.107 174.967 176.000 0.124 0.000 1.097 221 Q CA -1.076 54.817 55.803 0.151 0.000 0.809 221 Q CB 1.987 30.785 28.738 0.102 0.000 1.391 221 Q HN 0.683 nan 8.270 nan 0.000 0.428 222 E N 1.184 121.395 120.200 0.018 0.000 2.414 222 E HA 0.141 4.491 4.350 -0.000 0.000 0.263 222 E C -0.411 176.067 176.600 -0.202 0.000 1.000 222 E CA 0.369 56.614 56.400 -0.257 0.000 0.914 222 E CB 0.893 30.454 29.700 -0.232 0.000 0.948 222 E HN 0.693 nan 8.360 nan 0.000 0.444 223 S N 1.470 116.995 115.700 -0.291 0.000 2.837 223 S HA 0.204 4.674 4.470 -0.000 0.000 0.314 223 S C 0.976 175.474 174.600 -0.170 0.000 1.098 223 S CA -0.761 57.341 58.200 -0.164 0.000 0.903 223 S CB 1.367 64.506 63.200 -0.101 0.000 1.310 223 S HN 0.607 nan 8.310 nan 0.000 0.581 224 E N 0.262 120.397 120.200 -0.108 0.000 2.077 224 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 224 E C 1.455 177.991 176.600 -0.106 0.000 0.989 224 E CA 1.660 58.005 56.400 -0.092 0.000 0.800 224 E CB -0.001 29.664 29.700 -0.058 0.000 0.746 224 E HN 0.725 nan 8.360 nan 0.000 0.452 225 S N -2.428 113.209 115.700 -0.105 0.000 2.733 225 S HA 0.421 4.891 4.470 -0.000 0.000 0.247 225 S C 0.534 175.069 174.600 -0.109 0.000 1.043 225 S CA -0.128 58.017 58.200 -0.092 0.000 1.066 225 S CB 1.657 64.826 63.200 -0.051 0.000 1.045 225 S HN 0.284 nan 8.310 nan 0.000 0.586 226 G N 0.658 109.352 108.800 -0.177 0.000 3.046 226 G HA2 0.577 4.537 3.960 -0.000 0.000 0.137 226 G HA3 0.577 4.537 3.960 -0.000 0.000 0.137 226 G C -1.770 172.798 174.900 -0.553 0.000 1.207 226 G CA -0.606 44.371 45.100 -0.205 0.000 1.218 226 G HN 0.212 nan 8.290 nan 0.000 0.625 227 F N 0.478 120.332 119.950 -0.160 0.000 2.588 227 F HA 0.658 5.185 4.527 -0.000 0.000 0.314 227 F C -0.136 175.520 175.800 -0.239 0.000 1.069 227 F CA -0.614 57.154 58.000 -0.385 0.000 0.931 227 F CB 2.867 41.303 39.000 -0.940 0.000 1.260 227 F HN 0.193 nan 8.300 nan 0.000 0.465 228 T N 3.644 118.225 114.554 0.044 0.000 2.770 228 T HA 0.429 4.779 4.350 -0.000 0.000 0.283 228 T C -2.813 172.001 174.700 0.191 0.000 0.988 228 T CA -1.591 60.587 62.100 0.129 0.000 0.957 228 T CB 1.451 70.384 68.868 0.109 0.000 0.930 228 T HN 0.093 nan 8.240 nan 0.000 0.443 229 P HA 0.410 nan 4.420 nan 0.000 0.285 229 P C -0.870 176.765 177.300 0.558 0.000 1.259 229 P CA -0.639 62.750 63.100 0.483 0.000 0.794 229 P CB 0.570 32.564 31.700 0.490 0.000 0.940 230 I N 3.689 124.612 120.570 0.588 0.000 2.389 230 I HA 0.242 4.412 4.170 -0.000 0.000 0.288 230 I C 0.168 176.547 176.117 0.437 0.000 0.999 230 I CA -1.195 60.379 61.300 0.457 0.000 1.129 230 I CB 1.275 39.463 38.000 0.314 0.000 1.288 230 I HN 0.257 nan 8.210 nan 0.000 0.444 231 L N 6.621 127.925 121.223 0.136 0.000 2.455 231 L HA 0.059 4.399 4.340 -0.000 0.000 0.272 231 L C 0.449 177.242 176.870 -0.129 0.000 1.174 231 L CA 0.849 55.441 54.840 -0.413 0.000 0.869 231 L CB 0.514 42.144 42.059 -0.715 0.000 1.130 231 L HN 0.689 nan 8.230 nan 0.000 0.474 232 W N 5.362 126.484 121.300 -0.297 0.000 3.008 232 W HA 0.488 5.148 4.660 0.000 0.000 0.259 232 W C -0.240 176.137 176.519 -0.237 0.000 1.045 232 W CA 0.731 57.993 57.345 -0.138 0.000 1.814 232 W CB 0.408 29.901 29.460 0.054 0.000 1.089 232 W HN 0.621 nan 8.180 nan 0.000 0.606 233 A N 0.863 123.646 122.820 -0.063 0.000 2.587 233 A HA 0.572 4.892 4.320 -0.000 0.000 0.293 233 A C -1.581 175.753 177.584 -0.417 0.000 1.087 233 A CA -0.551 51.326 52.037 -0.266 0.000 0.692 233 A CB 1.678 20.579 19.000 -0.165 0.000 1.291 233 A HN 0.148 nan 8.150 nan 0.000 0.407 234 E N 0.143 120.013 120.200 -0.550 0.000 2.246 234 E HA 0.466 4.816 4.350 -0.000 0.000 0.266 234 E C -2.061 174.211 176.600 -0.547 0.000 0.880 234 E CA -0.241 55.901 56.400 -0.429 0.000 0.762 234 E CB 2.001 31.530 29.700 -0.284 0.000 1.180 234 E HN 0.543 nan 8.360 nan 0.000 0.416 235 Y N 2.786 123.031 120.300 -0.093 0.000 2.805 235 Y HA 0.212 4.762 4.550 0.000 0.000 0.339 235 Y C -1.652 174.249 175.900 0.002 0.000 1.012 235 Y CA -1.972 56.119 58.100 -0.015 0.000 1.262 235 Y CB 0.952 39.424 38.460 0.020 0.000 1.100 235 Y HN 0.465 nan 8.280 nan 0.000 0.559 236 P HA -0.164 nan 4.420 nan 0.000 0.223 236 P C 0.498 177.685 177.300 -0.188 0.000 1.151 236 P CA 1.667 64.659 63.100 -0.179 0.000 0.787 236 P CB 0.434 31.895 31.700 -0.399 0.000 0.788 237 H N -3.181 116.011 119.070 0.204 0.000 2.520 237 H HA 0.085 4.641 4.556 -0.000 0.000 0.284 237 H C 0.143 175.605 175.328 0.223 0.000 1.037 237 H CA -0.920 55.233 56.048 0.175 0.000 1.168 237 H CB -0.649 29.189 29.762 0.127 0.000 1.497 237 H HN 0.165 nan 8.280 nan 0.000 0.547 238 W N 3.108 124.503 121.300 0.158 0.000 2.443 238 W HA -0.035 4.625 4.660 0.000 0.000 0.335 238 W C 0.462 177.041 176.519 0.101 0.000 1.382 238 W CA 0.422 57.834 57.345 0.113 0.000 1.305 238 W CB 0.373 29.893 29.460 0.101 0.000 1.283 238 W HN 0.130 nan 8.180 nan 0.000 0.567 239 E N 3.652 123.625 120.200 -0.378 0.000 2.651 239 E HA 0.238 4.588 4.350 -0.000 0.000 0.208 239 E C 1.112 177.304 176.600 -0.681 0.000 0.997 239 E CA 0.378 56.524 56.400 -0.424 0.000 1.020 239 E CB 0.287 29.890 29.700 -0.162 0.000 1.052 239 E HN 0.830 nan 8.360 nan 0.000 0.465 240 G N 1.847 109.791 108.800 -1.427 0.000 2.138 240 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.193 240 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.193 240 G C -0.087 174.664 174.900 -0.249 0.000 0.998 240 G CA -0.390 44.134 45.100 -0.959 0.000 0.668 240 G HN 0.205 nan 8.290 nan 0.000 0.516 241 E N -0.229 119.892 120.200 -0.131 0.000 2.409 241 E HA 0.500 4.849 4.350 -0.000 0.000 0.257 241 E C 1.293 178.057 176.600 0.273 0.000 1.150 241 E CA -0.378 56.093 56.400 0.117 0.000 0.942 241 E CB 0.775 30.540 29.700 0.108 0.000 0.979 241 E HN 0.407 nan 8.360 nan 0.000 0.447 242 I N 1.889 122.553 120.570 0.157 0.000 2.752 242 I HA -0.104 4.066 4.170 -0.000 0.000 0.289 242 I C 0.084 176.222 176.117 0.036 0.000 1.197 242 I CA 0.606 61.981 61.300 0.125 0.000 1.432 242 I CB 0.059 38.140 38.000 0.135 0.000 1.359 242 I HN 0.256 nan 8.210 nan 0.000 0.571 243 I N 7.797 128.325 120.570 -0.069 0.000 2.315 243 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 243 I C 0.165 176.178 176.117 -0.174 0.000 1.006 243 I CA -0.284 60.854 61.300 -0.270 0.000 1.265 243 I CB 0.422 38.129 38.000 -0.490 0.000 1.387 243 I HN 0.560 nan 8.210 nan 0.000 0.475 244 R N 4.878 125.252 120.500 -0.210 0.000 2.837 244 R HA 0.494 4.834 4.340 -0.000 0.000 0.271 244 R C -1.339 174.798 176.300 -0.271 0.000 0.993 244 R CA -0.871 55.139 56.100 -0.150 0.000 0.931 244 R CB 1.886 32.064 30.300 -0.204 0.000 1.206 244 R HN 0.301 nan 8.270 nan 0.000 0.474 245 F N 2.033 121.822 119.950 -0.268 0.000 2.515 245 F HA 0.174 4.701 4.527 -0.001 0.000 0.353 245 F C 0.558 176.317 175.800 -0.068 0.000 1.213 245 F CA -0.036 57.731 58.000 -0.388 0.000 1.194 245 F CB 0.390 38.887 39.000 -0.838 0.000 1.488 245 F HN 0.224 nan 8.300 nan 0.000 0.619 246 E N 1.367 121.745 120.200 0.296 0.000 2.319 246 E HA 0.445 4.795 4.350 -0.000 0.000 0.268 246 E C 0.190 177.016 176.600 0.376 0.000 1.050 246 E CA -0.439 56.116 56.400 0.258 0.000 0.878 246 E CB 1.340 31.162 29.700 0.204 0.000 1.066 246 E HN 0.496 nan 8.360 nan 0.000 0.406 247 T N -2.287 112.393 114.554 0.210 0.000 2.742 247 T HA 0.192 4.541 4.350 -0.000 0.000 0.282 247 T C 0.897 175.639 174.700 0.070 0.000 1.025 247 T CA -0.891 61.286 62.100 0.128 0.000 1.020 247 T CB 1.492 70.443 68.868 0.139 0.000 1.317 247 T HN 0.522 nan 8.240 nan 0.000 0.538 248 E N 0.485 120.701 120.200 0.026 0.000 2.077 248 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 248 E C 1.704 178.338 176.600 0.056 0.000 0.989 248 E CA 1.768 58.184 56.400 0.026 0.000 0.800 248 E CB -0.066 29.634 29.700 -0.001 0.000 0.746 248 E HN 0.806 nan 8.360 nan 0.000 0.452 249 E N -0.039 120.202 120.200 0.068 0.000 2.077 249 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 249 E C 2.173 178.859 176.600 0.144 0.000 0.989 249 E CA 1.827 58.284 56.400 0.094 0.000 0.800 249 E CB -0.606 29.149 29.700 0.092 0.000 0.746 249 E HN 0.300 nan 8.360 nan 0.000 0.452 250 T N -0.538 114.110 114.554 0.157 0.000 2.867 250 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 250 T C 1.967 176.797 174.700 0.218 0.000 1.057 250 T CA 0.832 63.069 62.100 0.228 0.000 1.136 250 T CB -0.166 68.747 68.868 0.075 0.000 0.874 250 T HN 0.052 nan 8.240 nan 0.000 0.466 251 R N 1.030 121.615 120.500 0.141 0.000 2.090 251 R HA 0.125 4.465 4.340 -0.000 0.000 0.228 251 R C 2.747 179.110 176.300 0.104 0.000 1.110 251 R CA 1.049 57.219 56.100 0.118 0.000 0.973 251 R CB -0.141 30.212 30.300 0.089 0.000 0.869 251 R HN 0.424 nan 8.270 nan 0.000 0.440 252 K N 0.488 120.945 120.400 0.094 0.000 2.026 252 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 252 K C 2.029 178.678 176.600 0.082 0.000 1.048 252 K CA 1.075 57.408 56.287 0.076 0.000 0.929 252 K CB -0.193 32.346 32.500 0.066 0.000 0.713 252 K HN 0.011 nan 8.250 nan 0.000 0.439 253 L N 1.898 123.183 121.223 0.102 0.000 2.093 253 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 253 L C 1.868 178.782 176.870 0.074 0.000 1.085 253 L CA 1.738 56.626 54.840 0.081 0.000 0.755 253 L CB -0.170 41.914 42.059 0.041 0.000 0.904 253 L HN 0.155 nan 8.230 nan 0.000 0.435 254 E N -0.446 119.819 120.200 0.109 0.000 2.106 254 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 254 E C 2.081 178.736 176.600 0.092 0.000 0.984 254 E CA 1.608 58.078 56.400 0.117 0.000 0.806 254 E CB -0.211 29.586 29.700 0.162 0.000 0.750 254 E HN 0.731 nan 8.360 nan 0.000 0.458 255 I N -1.118 119.500 120.570 0.080 0.000 3.428 255 I HA 0.001 4.171 4.170 -0.000 0.000 0.286 255 I C 2.162 178.310 176.117 0.051 0.000 1.287 255 I CA 0.619 61.956 61.300 0.061 0.000 1.396 255 I CB 0.001 38.034 38.000 0.054 0.000 1.062 255 I HN -0.080 nan 8.210 nan 0.000 0.471 256 S N 0.631 116.362 115.700 0.052 0.000 2.461 256 S HA 0.284 4.754 4.470 -0.000 0.000 0.228 256 S C 1.032 175.653 174.600 0.035 0.000 1.005 256 S CA 0.245 58.467 58.200 0.036 0.000 0.942 256 S CB -0.371 62.847 63.200 0.029 0.000 0.776 256 S HN 0.580 nan 8.310 nan 0.000 0.514 257 G N 0.134 108.969 108.800 0.057 0.000 2.680 257 G HA2 0.614 4.574 3.960 -0.000 0.000 0.290 257 G HA3 0.614 4.574 3.960 -0.000 0.000 0.290 257 G C -1.237 173.712 174.900 0.081 0.000 1.355 257 G CA -1.101 44.041 45.100 0.071 0.000 0.903 257 G HN 0.304 nan 8.290 nan 0.000 0.474 258 M N 1.135 120.788 119.600 0.088 0.000 2.217 258 M HA 0.307 4.786 4.480 -0.000 0.000 0.354 258 M C -2.179 174.184 176.300 0.104 0.000 1.225 258 M CA -1.467 53.877 55.300 0.074 0.000 1.137 258 M CB 1.438 34.071 32.600 0.055 0.000 1.576 258 M HN 0.107 nan 8.290 nan 0.000 0.461 259 P HA -0.067 nan 4.420 nan 0.000 0.266 259 P C 0.207 177.580 177.300 0.123 0.000 1.195 259 P CA -0.075 63.085 63.100 0.100 0.000 0.768 259 P CB 0.446 32.189 31.700 0.071 0.000 0.838 260 L N 4.000 125.308 121.223 0.143 0.000 2.191 260 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 260 L C 2.105 179.097 176.870 0.203 0.000 1.103 260 L CA 2.226 57.185 54.840 0.199 0.000 0.769 260 L CB -1.322 40.810 42.059 0.121 0.000 0.908 260 L HN 0.525 nan 8.230 nan 0.000 0.438 261 G N -1.756 107.107 108.800 0.106 0.000 2.534 261 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 261 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 261 G C 1.046 175.976 174.900 0.051 0.000 1.128 261 G CA 0.664 45.808 45.100 0.073 0.000 0.784 261 G HN 0.399 nan 8.290 nan 0.000 0.542 262 D N 0.086 120.518 120.400 0.053 0.000 2.289 262 D HA 0.061 4.701 4.640 -0.000 0.000 0.207 262 D C 2.281 178.609 176.300 0.047 0.000 0.966 262 D CA 0.297 54.307 54.000 0.017 0.000 0.868 262 D CB 0.195 40.991 40.800 -0.007 0.000 0.943 262 D HN 0.316 nan 8.370 nan 0.000 0.514 263 L N -1.390 119.858 121.223 0.041 0.000 2.513 263 L HA 0.217 4.556 4.340 -0.000 0.000 0.222 263 L C -0.175 176.413 176.870 -0.468 0.000 1.096 263 L CA 0.213 54.965 54.840 -0.147 0.000 0.857 263 L CB 0.361 42.347 42.059 -0.122 0.000 1.026 263 L HN -0.145 nan 8.230 nan 0.000 0.469 264 F N -1.735 118.167 119.950 -0.081 0.000 2.578 264 F HA 0.403 4.929 4.527 -0.000 0.000 0.311 264 F C 0.150 175.839 175.800 -0.186 0.000 1.094 264 F CA -0.992 56.943 58.000 -0.109 0.000 0.923 264 F CB 1.209 40.189 39.000 -0.035 0.000 1.230 264 F HN -0.144 nan 8.300 nan 0.000 0.450 265 H N 4.090 123.259 119.070 0.166 0.000 2.742 265 H HA 0.384 4.940 4.556 -0.000 0.000 0.302 265 H C -0.326 175.029 175.328 0.045 0.000 1.069 265 H CA 0.154 56.248 56.048 0.076 0.000 1.446 265 H CB 0.997 30.773 29.762 0.024 0.000 1.462 265 H HN 0.417 nan 8.280 nan 0.000 0.499 266 I N 5.061 125.705 120.570 0.124 0.000 2.330 266 I HA 0.238 4.408 4.170 -0.000 0.000 0.289 266 I C 0.338 176.499 176.117 0.073 0.000 1.001 266 I CA -0.533 60.796 61.300 0.048 0.000 1.193 266 I CB 0.552 38.547 38.000 -0.008 0.000 1.345 266 I HN 0.247 nan 8.210 nan 0.000 0.461 267 R N 4.991 125.485 120.500 -0.010 0.000 2.778 267 R HA 0.541 4.881 4.340 -0.000 0.000 0.277 267 R C -1.083 175.314 176.300 0.162 0.000 0.977 267 R CA -0.964 55.151 56.100 0.024 0.000 0.950 267 R CB 2.309 32.486 30.300 -0.205 0.000 1.165 267 R HN 0.374 nan 8.270 nan 0.000 0.474 268 F N 0.371 120.388 119.950 0.111 0.000 2.403 268 F HA 0.522 5.049 4.527 -0.000 0.000 0.326 268 F C 0.523 176.485 175.800 0.269 0.000 1.081 268 F CA -0.374 57.696 58.000 0.117 0.000 1.041 268 F CB 1.395 40.376 39.000 -0.031 0.000 1.234 268 F HN 0.648 nan 8.300 nan 0.000 0.503 269 A N 2.592 125.455 122.820 0.072 0.000 2.448 269 A HA 0.513 4.833 4.320 -0.000 0.000 0.239 269 A C -0.214 177.612 177.584 0.402 0.000 1.080 269 A CA -0.095 52.133 52.037 0.320 0.000 0.779 269 A CB -0.430 18.787 19.000 0.361 0.000 1.026 269 A HN 1.077 nan 8.150 nan 0.000 0.499 270 A N 1.969 125.029 122.820 0.400 0.000 2.498 270 A HA 0.454 4.773 4.320 -0.000 0.000 0.239 270 A C 0.678 178.524 177.584 0.436 0.000 1.068 270 A CA -0.256 51.952 52.037 0.285 0.000 0.766 270 A CB 0.001 19.012 19.000 0.019 0.000 1.003 270 A HN 0.777 nan 8.150 nan 0.000 0.497 271 R N 1.752 122.435 120.500 0.306 0.000 2.583 271 R HA 0.242 4.582 4.340 -0.000 0.000 0.268 271 R C 1.725 178.246 176.300 0.369 0.000 1.101 271 R CA 0.156 56.442 56.100 0.310 0.000 1.180 271 R CB -0.161 30.262 30.300 0.204 0.000 1.128 271 R HN 0.950 nan 8.270 nan 0.000 0.568 272 S N 0.403 116.274 115.700 0.285 0.000 2.370 272 S HA -0.087 4.383 4.470 -0.000 0.000 0.226 272 S C -1.025 173.721 174.600 0.243 0.000 1.033 272 S CA 0.989 59.343 58.200 0.256 0.000 1.011 272 S CB -0.996 62.282 63.200 0.130 0.000 0.852 272 S HN 0.421 nan 8.310 nan 0.000 0.457 273 P HA 0.023 nan 4.420 nan 0.000 0.221 273 P C 1.201 178.576 177.300 0.124 0.000 1.150 273 P CA 1.076 64.256 63.100 0.133 0.000 0.800 273 P CB -0.141 31.619 31.700 0.100 0.000 0.787 274 E N -1.325 118.943 120.200 0.113 0.000 2.106 274 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 274 E C 1.617 178.188 176.600 -0.048 0.000 0.984 274 E CA 0.994 57.394 56.400 0.001 0.000 0.806 274 E CB -0.521 29.124 29.700 -0.092 0.000 0.750 274 E HN 0.290 nan 8.360 nan 0.000 0.458 275 F N 1.430 121.413 119.950 0.055 0.000 2.163 275 F HA -0.065 4.461 4.527 -0.000 0.000 0.297 275 F C 2.258 178.108 175.800 0.083 0.000 1.094 275 F CA 0.964 58.991 58.000 0.044 0.000 1.290 275 F CB -0.063 38.940 39.000 0.005 0.000 1.017 275 F HN -0.174 nan 8.300 nan 0.000 0.483 276 K N 0.629 121.180 120.400 0.251 0.000 2.103 276 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 276 K C 1.746 178.425 176.600 0.132 0.000 1.048 276 K CA 1.738 58.125 56.287 0.167 0.000 0.930 276 K CB -0.234 32.343 32.500 0.127 0.000 0.716 276 K HN 0.343 nan 8.250 nan 0.000 0.444 277 K N -0.124 120.347 120.400 0.118 0.000 2.374 277 K HA 0.005 4.325 4.320 -0.000 0.000 0.196 277 K C 0.139 176.787 176.600 0.080 0.000 1.023 277 K CA -0.017 56.318 56.287 0.081 0.000 1.103 277 K CB -0.006 32.528 32.500 0.057 0.000 0.848 277 K HN 0.041 nan 8.250 nan 0.000 0.528 278 H N 2.909 121.990 119.070 0.020 0.000 2.767 278 H HA 0.100 4.656 4.556 -0.000 0.000 0.316 278 H C -1.560 173.783 175.328 0.024 0.000 1.059 278 H CA -1.565 54.484 56.048 0.002 0.000 1.461 278 H CB 1.325 31.072 29.762 -0.025 0.000 1.475 278 H HN -0.058 nan 8.280 nan 0.000 0.531 279 P HA -0.127 nan 4.420 nan 0.000 0.222 279 P C 0.574 177.820 177.300 -0.090 0.000 1.147 279 P CA 1.379 64.359 63.100 -0.200 0.000 0.790 279 P CB 0.245 31.800 31.700 -0.243 0.000 0.780 280 A N -0.427 122.375 122.820 -0.031 0.000 2.195 280 A HA 0.166 4.486 4.320 -0.000 0.000 0.210 280 A C 1.113 178.820 177.584 0.205 0.000 1.165 280 A CA 0.113 52.235 52.037 0.143 0.000 0.806 280 A CB -0.437 18.703 19.000 0.234 0.000 0.847 280 A HN 0.038 nan 8.150 nan 0.000 0.482 281 V N 2.427 122.501 119.914 0.266 0.000 2.555 281 V HA 0.264 4.384 4.120 -0.000 0.000 0.286 281 V C 0.138 176.335 176.094 0.173 0.000 1.044 281 V CA -0.130 62.309 62.300 0.232 0.000 1.026 281 V CB 0.602 32.590 31.823 0.275 0.000 0.981 281 V HN 0.423 nan 8.190 nan 0.000 0.480 282 R N 3.723 124.338 120.500 0.191 0.000 2.854 282 R HA 0.498 4.838 4.340 -0.000 0.000 0.271 282 R C 0.195 176.646 176.300 0.251 0.000 0.996 282 R CA -0.903 55.297 56.100 0.167 0.000 0.961 282 R CB 1.471 31.836 30.300 0.109 0.000 1.182 282 R HN 0.449 nan 8.270 nan 0.000 0.479 283 K N 0.722 121.236 120.400 0.189 0.000 2.404 283 K HA 0.152 4.472 4.320 -0.000 0.000 0.194 283 K C -0.271 176.466 176.600 0.228 0.000 1.023 283 K CA 0.233 56.668 56.287 0.247 0.000 1.094 283 K CB 0.455 33.039 32.500 0.140 0.000 0.841 283 K HN 0.422 nan 8.250 nan 0.000 0.523 284 E N 0.623 120.821 120.200 -0.003 0.000 2.331 284 E HA 0.275 4.625 4.350 -0.000 0.000 0.275 284 E C -2.766 173.331 176.600 -0.837 0.000 0.895 284 E CA -2.464 53.674 56.400 -0.437 0.000 0.753 284 E CB 2.325 31.881 29.700 -0.240 0.000 1.216 284 E HN -0.198 nan 8.360 nan 0.000 0.434 285 P HA 0.355 nan 4.420 nan 0.000 0.269 285 P C -0.324 176.652 177.300 -0.541 0.000 1.215 285 P CA -0.076 62.243 63.100 -1.302 0.000 0.780 285 P CB 1.079 32.130 31.700 -1.083 0.000 0.898 286 G N 0.982 109.581 108.800 -0.335 0.000 2.554 286 G HA2 0.475 4.435 3.960 -0.000 0.000 0.306 286 G HA3 0.475 4.435 3.960 -0.000 0.000 0.306 286 G C -3.237 171.605 174.900 -0.095 0.000 1.320 286 G CA -0.911 44.085 45.100 -0.174 0.000 0.800 286 G HN 0.241 nan 8.290 nan 0.000 0.481 287 P HA 0.374 nan 4.420 nan 0.000 0.270 287 P C 0.770 178.059 177.300 -0.019 0.000 1.242 287 P CA 1.497 64.577 63.100 -0.034 0.000 0.768 287 P CB 0.793 32.477 31.700 -0.028 0.000 0.820 288 G N 2.517 111.311 108.800 -0.010 0.000 2.143 288 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.248 288 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.248 288 G C -0.204 174.698 174.900 0.004 0.000 0.991 288 G CA -0.412 44.686 45.100 -0.004 0.000 0.689 288 G HN 0.464 nan 8.290 nan 0.000 0.522 289 L N 0.626 121.863 121.223 0.024 0.000 2.295 289 L HA 0.730 5.070 4.340 -0.000 0.000 0.285 289 L C 0.791 177.757 176.870 0.161 0.000 1.035 289 L CA -1.309 53.583 54.840 0.087 0.000 0.806 289 L CB 1.769 43.889 42.059 0.103 0.000 1.214 289 L HN 0.203 nan 8.230 nan 0.000 0.426 290 V N 0.982 120.953 119.914 0.094 0.000 2.769 290 V HA 0.668 4.788 4.120 -0.000 0.000 0.312 290 V C -2.502 173.578 176.094 -0.023 0.000 1.058 290 V CA -2.532 59.782 62.300 0.023 0.000 0.952 290 V CB 1.472 33.044 31.823 -0.419 0.000 1.019 290 V HN 0.526 nan 8.190 nan 0.000 0.445 291 P HA 0.150 nan 4.420 nan 0.000 0.271 291 P C -0.249 176.811 177.300 -0.402 0.000 1.216 291 P CA 0.086 62.873 63.100 -0.522 0.000 0.771 291 P CB 1.034 32.511 31.700 -0.372 0.000 0.864 292 V N 5.242 124.832 119.914 -0.541 0.000 2.439 292 V HA 0.030 4.150 4.120 -0.000 0.000 0.271 292 V C 1.003 176.781 176.094 -0.527 0.000 1.040 292 V CA -0.043 61.927 62.300 -0.551 0.000 1.002 292 V CB -0.296 31.087 31.823 -0.734 0.000 1.000 292 V HN 0.359 nan 8.190 nan 0.000 0.477 293 L N 5.640 126.521 121.223 -0.569 0.000 2.395 293 L HA 0.516 4.856 4.340 -0.000 0.000 0.269 293 L C 0.872 177.526 176.870 -0.360 0.000 1.133 293 L CA -0.032 54.427 54.840 -0.634 0.000 0.812 293 L CB 1.243 42.501 42.059 -1.336 0.000 1.125 293 L HN 0.839 nan 8.230 nan 0.000 0.452 294 T N -2.052 112.377 114.554 -0.209 0.000 2.718 294 T HA 0.361 4.711 4.350 -0.000 0.000 0.267 294 T C 1.063 175.806 174.700 0.071 0.000 0.957 294 T CA -0.066 62.025 62.100 -0.015 0.000 1.025 294 T CB 1.168 70.004 68.868 -0.053 0.000 1.355 294 T HN 0.579 nan 8.240 nan 0.000 0.572 295 G N -0.446 108.381 108.800 0.045 0.000 2.471 295 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.219 295 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.219 295 G C 1.504 176.343 174.900 -0.102 0.000 1.125 295 G CA 0.057 45.164 45.100 0.012 0.000 0.775 295 G HN 0.706 nan 8.290 nan 0.000 0.548 296 R N -0.083 120.289 120.500 -0.215 0.000 2.235 296 R HA 0.009 4.349 4.340 -0.000 0.000 0.213 296 R C 1.667 177.757 176.300 -0.350 0.000 1.059 296 R CA 0.986 56.844 56.100 -0.404 0.000 0.997 296 R CB -0.080 29.710 30.300 -0.851 0.000 0.884 296 R HN 0.358 nan 8.270 nan 0.000 0.462 297 N N -0.196 118.366 118.700 -0.230 0.000 2.392 297 N HA -0.012 4.727 4.740 -0.000 0.000 0.177 297 N C -0.273 175.061 175.510 -0.292 0.000 1.066 297 N CA 0.086 52.980 53.050 -0.260 0.000 0.895 297 N CB 0.313 38.588 38.487 -0.353 0.000 0.988 297 N HN -0.022 nan 8.380 nan 0.000 0.457 298 L N 1.496 122.637 121.223 -0.136 0.000 2.305 298 L HA 0.304 4.644 4.340 -0.000 0.000 0.281 298 L C -0.480 176.193 176.870 -0.327 0.000 1.085 298 L CA 0.064 54.819 54.840 -0.140 0.000 0.813 298 L CB 0.430 42.476 42.059 -0.021 0.000 1.157 298 L HN -0.079 nan 8.230 nan 0.000 0.436 299 K N 4.722 124.826 120.400 -0.494 0.000 2.444 299 K HA 0.544 4.864 4.320 -0.000 0.000 0.252 299 K C -2.671 173.722 176.600 -0.345 0.000 0.993 299 K CA -2.041 53.900 56.287 -0.576 0.000 0.847 299 K CB 1.269 32.986 32.500 -1.305 0.000 1.340 299 K HN 0.240 nan 8.250 nan 0.000 0.446 300 P HA 0.042 nan 4.420 nan 0.000 0.264 300 P C 0.599 177.968 177.300 0.115 0.000 1.236 300 P CA 0.894 63.982 63.100 -0.020 0.000 0.811 300 P CB -0.041 31.675 31.700 0.026 0.000 0.840 301 G N 1.943 110.803 108.800 0.099 0.000 2.199 301 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.254 301 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.254 301 G C -0.276 174.822 174.900 0.330 0.000 0.982 301 G CA 0.042 45.264 45.100 0.203 0.000 0.632 301 G HN 0.604 nan 8.290 nan 0.000 0.529 302 W N -1.085 120.236 121.300 0.035 0.000 3.025 302 W HA 0.727 5.387 4.660 -0.001 0.000 0.343 302 W C -1.244 175.268 176.519 -0.011 0.000 1.246 302 W CA -1.024 56.344 57.345 0.038 0.000 1.178 302 W CB 0.830 30.311 29.460 0.035 0.000 1.463 302 W HN 0.451 nan 8.180 nan 0.000 0.578 303 V N 1.619 121.542 119.914 0.016 0.000 2.656 303 V HA 0.187 4.307 4.120 -0.000 0.000 0.307 303 V C -0.853 174.996 176.094 -0.409 0.000 1.051 303 V CA -0.335 61.725 62.300 -0.400 0.000 0.893 303 V CB 1.632 33.142 31.823 -0.522 0.000 0.999 303 V HN 0.517 nan 8.190 nan 0.000 0.426 304 D N 2.105 122.188 120.400 -0.528 0.000 2.313 304 D HA 0.301 4.941 4.640 -0.000 0.000 0.239 304 D C -0.155 175.890 176.300 -0.426 0.000 1.142 304 D CA 0.056 53.917 54.000 -0.231 0.000 0.847 304 D CB 0.870 41.599 40.800 -0.119 0.000 1.082 304 D HN 0.494 nan 8.370 nan 0.000 0.480 305 Y N 1.949 122.177 120.300 -0.121 0.000 2.458 305 Y HA 0.194 4.744 4.550 -0.000 0.000 0.256 305 Y C 1.612 177.468 175.900 -0.073 0.000 1.159 305 Y CA -0.273 57.670 58.100 -0.260 0.000 1.261 305 Y CB 0.464 38.651 38.460 -0.456 0.000 1.119 305 Y HN 0.410 nan 8.280 nan 0.000 0.524 306 E N 0.902 121.155 120.200 0.089 0.000 2.079 306 E HA 0.037 4.387 4.350 -0.000 0.000 0.191 306 E C 0.270 176.885 176.600 0.025 0.000 0.961 306 E CA 0.504 56.958 56.400 0.090 0.000 0.823 306 E CB -0.042 29.715 29.700 0.096 0.000 0.789 306 E HN 0.299 nan 8.360 nan 0.000 0.459 307 K N 2.197 122.570 120.400 -0.045 0.000 2.298 307 K HA 0.123 4.442 4.320 -0.000 0.000 0.280 307 K C 0.355 176.753 176.600 -0.336 0.000 1.032 307 K CA -0.188 55.983 56.287 -0.193 0.000 0.958 307 K CB 0.567 32.915 32.500 -0.253 0.000 0.978 307 K HN -0.070 nan 8.250 nan 0.000 0.472 308 N N 2.645 121.115 118.700 -0.383 0.000 2.437 308 N HA 0.075 4.814 4.740 -0.000 0.000 0.259 308 N C -0.232 174.960 175.510 -0.531 0.000 0.983 308 N CA -0.170 52.594 53.050 -0.476 0.000 0.937 308 N CB 0.621 38.759 38.487 -0.583 0.000 1.122 308 N HN 0.607 nan 8.380 nan 0.000 0.499 309 H N 1.075 119.996 119.070 -0.249 0.000 2.750 309 H HA 0.051 4.607 4.556 -0.000 0.000 0.263 309 H C 1.474 176.688 175.328 -0.189 0.000 0.964 309 H CA 0.504 56.446 56.048 -0.178 0.000 1.205 309 H CB 0.653 30.326 29.762 -0.149 0.000 1.454 309 H HN 0.640 nan 8.280 nan 0.000 0.503 310 S N -0.435 115.153 115.700 -0.185 0.000 2.458 310 S HA 0.123 4.592 4.470 -0.000 0.000 0.223 310 S C 1.840 176.321 174.600 -0.199 0.000 1.019 310 S CA 0.702 58.782 58.200 -0.201 0.000 0.937 310 S CB 0.225 63.244 63.200 -0.300 0.000 0.788 310 S HN 0.487 nan 8.310 nan 0.000 0.511 311 G N 0.788 109.413 108.800 -0.292 0.000 2.143 311 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.249 311 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.249 311 G C -0.218 174.593 174.900 -0.149 0.000 0.981 311 G CA 0.400 45.398 45.100 -0.169 0.000 0.665 311 G HN 0.558 nan 8.290 nan 0.000 0.528 312 L N -0.706 120.274 121.223 -0.406 0.000 2.362 312 L HA 0.775 5.115 4.340 -0.000 0.000 0.271 312 L C -0.075 176.548 176.870 -0.412 0.000 1.002 312 L CA -1.228 53.484 54.840 -0.213 0.000 0.818 312 L CB 1.624 43.565 42.059 -0.196 0.000 1.298 312 L HN 0.116 nan 8.230 nan 0.000 0.420 313 W N 4.286 125.555 121.300 -0.052 0.000 2.950 313 W HA 0.737 5.396 4.660 -0.000 0.000 0.340 313 W C -0.390 176.116 176.519 -0.022 0.000 1.139 313 W CA -0.659 56.654 57.345 -0.053 0.000 1.188 313 W CB 2.358 31.794 29.460 -0.040 0.000 1.426 313 W HN 0.455 nan 8.180 nan 0.000 0.531 314 M N 1.357 121.059 119.600 0.170 0.000 2.643 314 M HA 0.480 4.960 4.480 -0.000 0.000 0.276 314 M C -3.093 173.234 176.300 0.044 0.000 1.200 314 M CA -1.968 53.401 55.300 0.114 0.000 0.863 314 M CB 2.413 35.077 32.600 0.106 0.000 1.711 314 M HN -0.146 nan 8.290 nan 0.000 0.492 315 P HA 0.171 nan 4.420 nan 0.000 0.271 315 P C -0.392 176.879 177.300 -0.049 0.000 1.220 315 P CA -0.078 63.023 63.100 0.000 0.000 0.768 315 P CB 0.816 32.532 31.700 0.026 0.000 0.848 316 K N 3.471 123.805 120.400 -0.109 0.000 2.147 316 K HA -0.193 4.127 4.320 -0.000 0.000 0.205 316 K C 1.542 178.100 176.600 -0.071 0.000 1.049 316 K CA 1.531 57.719 56.287 -0.165 0.000 0.936 316 K CB 0.122 32.472 32.500 -0.250 0.000 0.722 316 K HN 0.551 nan 8.250 nan 0.000 0.446 317 E N -0.136 120.044 120.200 -0.033 0.000 2.204 317 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 317 E C 1.421 178.029 176.600 0.013 0.000 0.989 317 E CA 0.855 57.256 56.400 0.000 0.000 0.824 317 E CB -0.049 29.656 29.700 0.008 0.000 0.756 317 E HN 0.217 nan 8.360 nan 0.000 0.477 318 R N 0.094 120.601 120.500 0.013 0.000 2.334 318 R HA 0.283 4.623 4.340 -0.000 0.000 0.216 318 R C 1.982 178.269 176.300 -0.022 0.000 0.905 318 R CA 0.467 56.587 56.100 0.034 0.000 1.064 318 R CB 0.344 30.706 30.300 0.104 0.000 1.046 318 R HN 0.190 nan 8.270 nan 0.000 0.508 319 A N 2.597 125.396 122.820 -0.035 0.000 1.978 319 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 319 A C 1.988 179.601 177.584 0.048 0.000 1.170 319 A CA 1.517 53.526 52.037 -0.046 0.000 0.636 319 A CB -0.285 18.674 19.000 -0.067 0.000 0.810 319 A HN 0.347 nan 8.150 nan 0.000 0.448 320 K N -0.079 120.348 120.400 0.045 0.000 2.442 320 K HA -0.085 4.234 4.320 -0.000 0.000 0.198 320 K C 1.162 177.725 176.600 -0.062 0.000 1.042 320 K CA 1.444 57.734 56.287 0.006 0.000 0.958 320 K CB -0.218 32.288 32.500 0.009 0.000 0.766 320 K HN 0.562 nan 8.250 nan 0.000 0.474 321 E N 0.890 121.057 120.200 -0.055 0.000 2.274 321 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 321 E C 1.713 178.242 176.600 -0.118 0.000 0.996 321 E CA 0.620 56.992 56.400 -0.046 0.000 0.840 321 E CB -0.034 29.709 29.700 0.072 0.000 0.772 321 E HN 0.279 nan 8.360 nan 0.000 0.491 322 L N -0.092 121.008 121.223 -0.205 0.000 2.084 322 L HA 0.030 4.370 4.340 -0.000 0.000 0.202 322 L C 0.809 177.513 176.870 -0.277 0.000 1.074 322 L CA 0.809 55.490 54.840 -0.265 0.000 0.757 322 L CB 0.295 42.101 42.059 -0.421 0.000 0.918 322 L HN -0.116 nan 8.230 nan 0.000 0.444 323 R N 0.290 120.554 120.500 -0.393 0.000 2.574 323 R HA 0.140 4.479 4.340 -0.000 0.000 0.288 323 R C -0.114 175.697 176.300 -0.816 0.000 1.004 323 R CA -0.346 55.231 56.100 -0.871 0.000 0.895 323 R CB 1.341 30.530 30.300 -1.852 0.000 1.191 323 R HN 0.152 nan 8.270 nan 0.000 0.444 324 D N 2.549 122.612 120.400 -0.562 0.000 2.218 324 D HA -0.181 4.459 4.640 -0.000 0.000 0.204 324 D C 1.228 177.376 176.300 -0.253 0.000 0.976 324 D CA 1.296 55.122 54.000 -0.290 0.000 0.853 324 D CB -0.111 40.606 40.800 -0.139 0.000 0.939 324 D HN 0.547 nan 8.370 nan 0.000 0.481 325 F N -0.669 119.118 119.950 -0.272 0.000 2.771 325 F HA 0.127 4.654 4.527 -0.000 0.000 0.299 325 F C 1.412 177.107 175.800 -0.175 0.000 1.177 325 F CA -0.403 57.423 58.000 -0.290 0.000 1.450 325 F CB -1.000 37.727 39.000 -0.455 0.000 1.114 325 F HN -0.235 nan 8.300 nan 0.000 0.587 326 Y N 1.150 121.372 120.300 -0.131 0.000 2.571 326 Y HA 0.210 4.760 4.550 -0.000 0.000 0.294 326 Y C 2.406 178.392 175.900 0.143 0.000 1.141 326 Y CA -0.115 58.044 58.100 0.097 0.000 1.308 326 Y CB -1.003 37.444 38.460 -0.021 0.000 1.002 326 Y HN 0.286 nan 8.280 nan 0.000 0.551 327 A N -0.494 122.455 122.820 0.215 0.000 2.072 327 A HA 0.041 4.360 4.320 -0.000 0.000 0.216 327 A C 1.246 178.946 177.584 0.194 0.000 1.156 327 A CA 1.105 53.242 52.037 0.166 0.000 0.701 327 A CB -0.684 18.374 19.000 0.097 0.000 0.816 327 A HN 0.285 nan 8.150 nan 0.000 0.458 328 T N -2.248 112.450 114.554 0.241 0.000 2.885 328 T HA 0.603 4.952 4.350 -0.000 0.000 0.285 328 T C -3.291 171.602 174.700 0.322 0.000 1.019 328 T CA -2.499 59.749 62.100 0.247 0.000 1.010 328 T CB 1.755 70.748 68.868 0.208 0.000 1.022 328 T HN -0.101 nan 8.240 nan 0.000 0.466 329 P HA 0.246 nan 4.420 nan 0.000 0.268 329 P C -0.408 176.734 177.300 -0.264 0.000 1.204 329 P CA 0.092 63.205 63.100 0.022 0.000 0.768 329 P CB 0.160 32.019 31.700 0.265 0.000 0.842 330 H N 0.918 119.459 119.070 -0.882 0.000 2.981 330 H HA 0.372 4.928 4.556 -0.000 0.000 0.327 330 H C -1.422 173.227 175.328 -1.133 0.000 1.342 330 H CA -1.226 54.195 56.048 -1.045 0.000 1.123 330 H CB 0.395 29.958 29.762 -0.332 0.000 1.851 330 H HN 0.187 nan 8.280 nan 0.000 0.531 331 L N 1.753 122.624 121.223 -0.586 0.000 2.410 331 L HA 0.320 4.659 4.340 -0.000 0.000 0.273 331 L C -0.829 175.871 176.870 -0.284 0.000 1.144 331 L CA -0.065 54.616 54.840 -0.266 0.000 0.863 331 L CB 0.463 42.466 42.059 -0.093 0.000 1.140 331 L HN 0.447 nan 8.230 nan 0.000 0.463 332 V N 6.071 125.763 119.914 -0.370 0.000 2.448 332 V HA 0.556 4.675 4.120 -0.000 0.000 0.295 332 V C -0.350 175.498 176.094 -0.410 0.000 1.025 332 V CA -0.679 61.286 62.300 -0.559 0.000 0.859 332 V CB 1.748 33.022 31.823 -0.916 0.000 0.988 332 V HN 0.546 nan 8.190 nan 0.000 0.431 333 V N 3.344 123.046 119.914 -0.353 0.000 2.604 333 V HA 0.757 4.877 4.120 -0.000 0.000 0.305 333 V C 0.508 176.566 176.094 -0.060 0.000 1.043 333 V CA -0.754 61.445 62.300 -0.168 0.000 0.888 333 V CB 1.949 33.701 31.823 -0.117 0.000 0.995 333 V HN 1.018 nan 8.190 nan 0.000 0.429 334 A N 1.670 124.471 122.820 -0.032 0.000 2.445 334 A HA 0.380 4.700 4.320 -0.000 0.000 0.242 334 A C 0.552 178.269 177.584 0.223 0.000 1.075 334 A CA 0.386 52.434 52.037 0.017 0.000 0.777 334 A CB -0.015 18.970 19.000 -0.025 0.000 1.013 334 A HN 1.110 nan 8.150 nan 0.000 0.493 335 H N 0.530 119.640 119.070 0.065 0.000 2.594 335 H HA 0.190 4.746 4.556 -0.000 0.000 0.274 335 H C 0.196 175.689 175.328 0.275 0.000 0.982 335 H CA 1.532 57.691 56.048 0.186 0.000 1.228 335 H CB 0.675 30.426 29.762 -0.018 0.000 1.447 335 H HN 0.484 nan 8.280 nan 0.000 0.485 336 T N 1.620 116.207 114.554 0.054 0.000 3.378 336 T HA 0.326 4.675 4.350 -0.000 0.000 0.359 336 T C 0.018 174.654 174.700 -0.108 0.000 1.815 336 T CA -0.470 61.576 62.100 -0.090 0.000 1.509 336 T CB 0.140 68.993 68.868 -0.024 0.000 1.049 336 T HN 0.228 nan 8.240 nan 0.000 0.705 337 K N 1.420 121.757 120.400 -0.105 0.000 2.734 337 K HA 0.451 4.771 4.320 -0.000 0.000 0.200 337 K C 0.934 177.473 176.600 -0.102 0.000 1.120 337 K CA -0.505 55.725 56.287 -0.096 0.000 1.067 337 K CB 1.204 33.661 32.500 -0.072 0.000 0.771 337 K HN 0.663 nan 8.250 nan 0.000 0.481 338 G N 0.855 109.571 108.800 -0.140 0.000 2.681 338 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 338 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 338 G C -0.259 174.588 174.900 -0.087 0.000 1.353 338 G CA -0.742 44.285 45.100 -0.122 0.000 0.872 338 G HN 0.072 nan 8.290 nan 0.000 0.557 339 T N 2.253 116.762 114.554 -0.076 0.000 3.455 339 T HA 0.539 4.889 4.350 -0.000 0.000 0.286 339 T C 0.684 175.355 174.700 -0.049 0.000 1.157 339 T CA 0.563 62.630 62.100 -0.056 0.000 1.090 339 T CB -0.294 68.538 68.868 -0.060 0.000 1.112 339 T HN 0.632 nan 8.240 nan 0.000 0.779 340 R N 0.805 121.278 120.500 -0.044 0.000 2.799 340 R HA 0.642 4.982 4.340 -0.000 0.000 0.270 340 R C -1.390 174.882 176.300 -0.048 0.000 1.010 340 R CA -0.940 55.130 56.100 -0.050 0.000 0.916 340 R CB 2.109 32.374 30.300 -0.057 0.000 1.228 340 R HN 0.173 nan 8.270 nan 0.000 0.469 341 V N 2.505 122.376 119.914 -0.072 0.000 2.293 341 V HA 0.317 4.437 4.120 -0.000 0.000 0.275 341 V C -0.650 175.383 176.094 -0.101 0.000 1.021 341 V CA -0.667 61.578 62.300 -0.093 0.000 0.815 341 V CB 1.367 33.106 31.823 -0.139 0.000 1.025 341 V HN 0.393 nan 8.190 nan 0.000 0.448 342 V N 4.195 124.060 119.914 -0.082 0.000 2.357 342 V HA 0.883 5.003 4.120 -0.000 0.000 0.284 342 V C 0.305 176.338 176.094 -0.102 0.000 1.018 342 V CA -0.275 61.972 62.300 -0.089 0.000 0.841 342 V CB 1.502 33.273 31.823 -0.087 0.000 0.991 342 V HN 0.913 nan 8.190 nan 0.000 0.437 343 A N 4.115 126.876 122.820 -0.097 0.000 2.475 343 A HA 1.045 5.365 4.320 -0.000 0.000 0.301 343 A C -0.520 177.034 177.584 -0.050 0.000 1.059 343 A CA -0.201 51.777 52.037 -0.098 0.000 0.710 343 A CB 2.076 21.018 19.000 -0.097 0.000 1.288 343 A HN 1.537 nan 8.150 nan 0.000 0.408 344 A N 0.981 123.771 122.820 -0.050 0.000 2.594 344 A HA 0.651 4.971 4.320 -0.000 0.000 0.295 344 A C -1.430 176.210 177.584 0.093 0.000 1.071 344 A CA -0.337 51.729 52.037 0.048 0.000 0.685 344 A CB 0.911 19.922 19.000 0.018 0.000 1.285 344 A HN 1.335 nan 8.150 nan 0.000 0.405 345 W N 2.530 123.840 121.300 0.016 0.000 2.335 345 W HA 0.340 5.000 4.660 -0.000 0.000 0.306 345 W C -1.060 175.506 176.519 0.079 0.000 1.216 345 W CA 0.162 57.525 57.345 0.031 0.000 1.237 345 W CB 1.256 30.760 29.460 0.073 0.000 1.243 345 W HN 0.785 nan 8.180 nan 0.000 0.493 346 D N 4.699 124.921 120.400 -0.297 0.000 2.435 346 D HA -0.052 4.588 4.640 -0.000 0.000 0.230 346 D C 1.513 177.817 176.300 0.007 0.000 1.215 346 D CA 0.228 54.208 54.000 -0.034 0.000 0.947 346 D CB 0.498 41.252 40.800 -0.077 0.000 1.048 346 D HN 0.569 nan 8.370 nan 0.000 0.512 347 E N 2.749 123.120 120.200 0.285 0.000 2.106 347 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 347 E C 1.305 178.024 176.600 0.198 0.000 0.984 347 E CA 0.652 57.248 56.400 0.327 0.000 0.806 347 E CB 0.030 29.926 29.700 0.328 0.000 0.750 347 E HN 0.348 nan 8.360 nan 0.000 0.458 348 R N 0.495 121.067 120.500 0.120 0.000 2.210 348 R HA 0.222 4.561 4.340 -0.000 0.000 0.203 348 R C 0.487 176.925 176.300 0.231 0.000 1.010 348 R CA 0.556 56.700 56.100 0.073 0.000 1.008 348 R CB 0.073 30.232 30.300 -0.235 0.000 0.923 348 R HN 0.233 nan 8.270 nan 0.000 0.469 349 A N 0.867 123.866 122.820 0.298 0.000 2.514 349 A HA -0.213 4.107 4.320 -0.000 0.000 0.290 349 A C -0.711 177.120 177.584 0.412 0.000 1.435 349 A CA 0.302 52.553 52.037 0.357 0.000 0.728 349 A CB -2.102 17.067 19.000 0.282 0.000 1.128 349 A HN 0.317 nan 8.150 nan 0.000 0.394 350 Y N 0.728 121.163 120.300 0.224 0.000 2.334 350 Y HA 0.559 5.108 4.550 -0.000 0.000 0.325 350 Y C -1.536 174.297 175.900 -0.111 0.000 1.308 350 Y CA -1.550 56.565 58.100 0.026 0.000 1.389 350 Y CB 0.662 39.092 38.460 -0.049 0.000 1.328 350 Y HN 0.419 nan 8.280 nan 0.000 0.532 351 P HA 0.029 nan 4.420 nan 0.000 0.276 351 P C -1.379 175.613 177.300 -0.514 0.000 1.230 351 P CA -0.087 62.673 63.100 -0.565 0.000 0.776 351 P CB 0.566 32.087 31.700 -0.298 0.000 0.888 352 W N 2.317 123.299 121.300 -0.531 0.000 2.702 352 W HA 0.479 5.139 4.660 -0.000 0.000 0.331 352 W C 1.525 178.059 176.519 0.024 0.000 1.049 352 W CA -0.511 56.783 57.345 -0.085 0.000 1.230 352 W CB 2.053 31.686 29.460 0.288 0.000 1.408 352 W HN 0.342 nan 8.180 nan 0.000 0.492 353 R N 0.494 121.048 120.500 0.090 0.000 2.265 353 R HA 0.108 4.448 4.340 -0.000 0.000 0.194 353 R C -0.050 176.394 176.300 0.240 0.000 0.931 353 R CA 0.892 57.030 56.100 0.064 0.000 1.032 353 R CB 0.511 30.672 30.300 -0.231 0.000 0.980 353 R HN 0.415 nan 8.270 nan 0.000 0.497 354 E N 0.274 120.629 120.200 0.259 0.000 2.450 354 E HA 0.275 4.625 4.350 -0.000 0.000 0.272 354 E C -0.693 175.812 176.600 -0.158 0.000 0.967 354 E CA -0.693 55.772 56.400 0.109 0.000 0.818 354 E CB 1.338 31.121 29.700 0.138 0.000 1.401 354 E HN 0.029 nan 8.360 nan 0.000 0.450 355 E N -0.666 119.167 120.200 -0.612 0.000 8.943 355 E HA -0.165 4.185 4.350 -0.000 0.000 0.507 355 E C -0.951 174.836 176.600 -1.355 0.000 1.371 355 E CA 0.318 56.223 56.400 -0.825 0.000 2.442 355 E CB -1.039 28.311 29.700 -0.582 0.000 1.008 355 E HN 0.331 nan 8.360 nan 0.000 0.263 356 F N 0.924 120.430 119.950 -0.740 0.000 2.389 356 F HA 0.297 4.823 4.527 -0.000 0.000 0.337 356 F C 1.268 176.584 175.800 -0.806 0.000 1.112 356 F CA 0.285 57.948 58.000 -0.562 0.000 1.192 356 F CB 0.661 39.506 39.000 -0.258 0.000 1.185 356 F HN 0.152 nan 8.300 nan 0.000 0.552 357 H N 3.905 122.854 119.070 -0.202 0.000 2.800 357 H HA 0.355 4.911 4.556 -0.000 0.000 0.322 357 H C -1.243 173.853 175.328 -0.385 0.000 0.979 357 H CA -0.724 55.115 56.048 -0.348 0.000 1.277 357 H CB 1.650 31.059 29.762 -0.588 0.000 1.484 357 H HN 0.324 nan 8.280 nan 0.000 0.512 358 L N 4.636 125.748 121.223 -0.184 0.000 2.272 358 L HA 0.201 4.541 4.340 -0.000 0.000 0.289 358 L C -0.549 176.366 176.870 0.074 0.000 1.032 358 L CA -0.372 54.383 54.840 -0.142 0.000 0.810 358 L CB 0.968 42.741 42.059 -0.477 0.000 1.205 358 L HN 0.354 nan 8.230 nan 0.000 0.422 359 L N 5.649 126.992 121.223 0.200 0.000 2.313 359 L HA 0.529 4.869 4.340 -0.000 0.000 0.283 359 L C -2.235 174.845 176.870 0.350 0.000 1.013 359 L CA -2.183 52.801 54.840 0.240 0.000 0.816 359 L CB 1.238 43.337 42.059 0.066 0.000 1.236 359 L HN 0.293 nan 8.230 nan 0.000 0.419 360 P HA 0.120 nan 4.420 nan 0.000 0.267 360 P C -0.142 177.102 177.300 -0.094 0.000 1.205 360 P CA -0.018 62.982 63.100 -0.166 0.000 0.765 360 P CB 0.670 32.328 31.700 -0.069 0.000 0.828 361 K N 1.695 121.925 120.400 -0.284 0.000 2.149 361 K HA 0.109 4.429 4.320 -0.000 0.000 0.245 361 K C 0.456 176.961 176.600 -0.157 0.000 1.024 361 K CA -0.380 55.784 56.287 -0.205 0.000 0.899 361 K CB 0.262 32.574 32.500 -0.313 0.000 1.038 361 K HN 0.384 nan 8.250 nan 0.000 0.496 362 E N 0.163 120.332 120.200 -0.052 0.000 2.366 362 E HA 0.090 4.439 4.350 -0.000 0.000 0.266 362 E C 0.474 176.968 176.600 -0.176 0.000 1.015 362 E CA 1.134 57.498 56.400 -0.060 0.000 0.906 362 E CB 0.176 29.887 29.700 0.018 0.000 0.979 362 E HN 0.674 nan 8.360 nan 0.000 0.443 363 G N 2.907 111.602 108.800 -0.175 0.000 2.157 363 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.239 363 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.239 363 G C -0.156 174.532 174.900 -0.353 0.000 0.982 363 G CA 0.024 44.999 45.100 -0.207 0.000 0.650 363 G HN 0.535 nan 8.290 nan 0.000 0.527 364 V N 1.187 120.867 119.914 -0.389 0.000 2.385 364 V HA 0.563 4.683 4.120 -0.000 0.000 0.269 364 V C 0.845 176.847 176.094 -0.153 0.000 1.043 364 V CA -0.463 61.616 62.300 -0.368 0.000 0.906 364 V CB 1.126 32.669 31.823 -0.467 0.000 0.995 364 V HN 0.364 nan 8.190 nan 0.000 0.467 365 R N 4.804 125.275 120.500 -0.048 0.000 2.349 365 R HA 0.806 5.146 4.340 -0.000 0.000 0.299 365 R C -0.909 175.419 176.300 0.046 0.000 1.027 365 R CA -0.323 55.794 56.100 0.029 0.000 0.958 365 R CB 1.158 31.517 30.300 0.098 0.000 1.047 365 R HN 0.700 nan 8.270 nan 0.000 0.468 366 L N -1.369 119.884 121.223 0.051 0.000 2.505 366 L HA 0.578 4.918 4.340 -0.000 0.000 0.259 366 L C -1.155 175.752 176.870 0.062 0.000 0.952 366 L CA -0.988 53.908 54.840 0.094 0.000 0.840 366 L CB 2.192 44.340 42.059 0.149 0.000 1.358 366 L HN 0.292 nan 8.230 nan 0.000 0.409 367 D N 2.538 122.987 120.400 0.082 0.000 2.443 367 D HA 0.476 5.116 4.640 -0.000 0.000 0.221 367 D C -1.887 174.437 176.300 0.039 0.000 1.097 367 D CA -2.021 52.001 54.000 0.036 0.000 0.865 367 D CB 1.781 42.609 40.800 0.047 0.000 1.034 367 D HN 0.352 nan 8.370 nan 0.000 0.511 368 P HA -0.185 nan 4.420 nan 0.000 0.215 368 P C 1.386 178.643 177.300 -0.072 0.000 1.157 368 P CA 1.391 64.370 63.100 -0.201 0.000 0.874 368 P CB 0.121 31.329 31.700 -0.820 0.000 0.790 369 S N -0.556 115.092 115.700 -0.087 0.000 2.383 369 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 369 S C 2.129 176.775 174.600 0.076 0.000 1.026 369 S CA 1.616 59.814 58.200 -0.003 0.000 0.981 369 S CB -1.647 61.543 63.200 -0.017 0.000 0.818 369 S HN 0.287 nan 8.310 nan 0.000 0.472 370 S N 1.739 117.512 115.700 0.122 0.000 2.414 370 S HA 0.081 4.551 4.470 -0.000 0.000 0.227 370 S C 1.823 176.572 174.600 0.249 0.000 1.022 370 S CA 0.683 59.027 58.200 0.239 0.000 0.958 370 S CB -0.690 62.694 63.200 0.307 0.000 0.797 370 S HN 0.391 nan 8.310 nan 0.000 0.493 371 L N 1.837 123.192 121.223 0.220 0.000 2.056 371 L HA 0.115 4.455 4.340 -0.000 0.000 0.207 371 L C 2.448 179.368 176.870 0.083 0.000 1.078 371 L CA 1.351 56.281 54.840 0.151 0.000 0.749 371 L CB -0.685 41.527 42.059 0.254 0.000 0.901 371 L HN 0.217 nan 8.230 nan 0.000 0.433 372 V N 0.326 120.297 119.914 0.096 0.000 2.295 372 V HA -0.324 3.796 4.120 -0.000 0.000 0.246 372 V C 2.651 178.766 176.094 0.033 0.000 1.049 372 V CA 2.000 64.341 62.300 0.068 0.000 1.024 372 V CB -0.856 31.035 31.823 0.113 0.000 0.648 372 V HN 0.761 nan 8.190 nan 0.000 0.447 373 Q N -0.256 119.582 119.800 0.062 0.000 2.224 373 Q HA -0.218 4.121 4.340 -0.000 0.000 0.203 373 Q C 2.086 178.120 176.000 0.056 0.000 0.970 373 Q CA 1.949 57.791 55.803 0.064 0.000 0.865 373 Q CB -0.746 28.051 28.738 0.099 0.000 0.922 373 Q HN 0.807 nan 8.270 nan 0.000 0.445 374 W N 1.200 122.361 121.300 -0.230 0.000 2.409 374 W HA -0.039 4.621 4.660 -0.001 0.000 0.299 374 W C 1.085 177.467 176.519 -0.227 0.000 1.203 374 W CA 0.659 57.782 57.345 -0.371 0.000 1.298 374 W CB 0.076 28.933 29.460 -1.005 0.000 1.127 374 W HN 0.208 nan 8.180 nan 0.000 0.528 375 L N 1.219 122.203 121.223 -0.397 0.000 2.201 375 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 375 L C 1.883 178.561 176.870 -0.320 0.000 1.105 375 L CA 1.013 55.585 54.840 -0.447 0.000 0.775 375 L CB -0.826 41.091 42.059 -0.237 0.000 0.913 375 L HN -0.026 nan 8.230 nan 0.000 0.440 376 N N -0.361 118.221 118.700 -0.196 0.000 2.336 376 N HA -0.000 4.740 4.740 -0.000 0.000 0.189 376 N C 0.694 176.133 175.510 -0.118 0.000 1.113 376 N CA 0.237 53.212 53.050 -0.124 0.000 0.858 376 N CB 0.199 38.659 38.487 -0.045 0.000 0.970 376 N HN 0.279 nan 8.380 nan 0.000 0.471 377 S N 0.434 116.032 115.700 -0.170 0.000 2.579 377 S HA 0.123 4.592 4.470 -0.000 0.000 0.275 377 S C 1.191 175.719 174.600 -0.121 0.000 1.345 377 S CA -0.360 57.777 58.200 -0.105 0.000 1.031 377 S CB 1.645 64.812 63.200 -0.055 0.000 0.892 377 S HN -0.002 nan 8.310 nan 0.000 0.529 378 E N 1.553 121.724 120.200 -0.047 0.000 2.204 378 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 378 E C 2.279 178.856 176.600 -0.039 0.000 0.990 378 E CA 1.299 57.677 56.400 -0.037 0.000 0.821 378 E CB -0.791 28.907 29.700 -0.004 0.000 0.750 378 E HN 0.842 nan 8.360 nan 0.000 0.477 379 A N 0.674 123.477 122.820 -0.028 0.000 1.933 379 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 379 A C 2.142 179.666 177.584 -0.100 0.000 1.175 379 A CA 1.691 53.727 52.037 -0.002 0.000 0.628 379 A CB -0.320 18.755 19.000 0.124 0.000 0.814 379 A HN 0.201 nan 8.150 nan 0.000 0.444 380 M N -0.815 118.606 119.600 -0.298 0.000 2.236 380 M HA -0.050 4.430 4.480 -0.000 0.000 0.266 380 M C 1.924 178.147 176.300 -0.130 0.000 1.070 380 M CA 1.400 56.489 55.300 -0.352 0.000 1.137 380 M CB -0.376 31.834 32.600 -0.650 0.000 1.378 380 M HN 0.346 nan 8.290 nan 0.000 0.426 381 Q N 0.191 119.921 119.800 -0.117 0.000 2.119 381 Q HA -0.174 4.166 4.340 -0.000 0.000 0.201 381 Q C 2.112 178.089 176.000 -0.040 0.000 0.972 381 Q CA 1.403 57.164 55.803 -0.070 0.000 0.847 381 Q CB -0.750 27.947 28.738 -0.068 0.000 0.903 381 Q HN 0.588 nan 8.270 nan 0.000 0.433 382 K N 0.002 120.388 120.400 -0.022 0.000 2.103 382 K HA -0.185 4.135 4.320 -0.000 0.000 0.204 382 K C 1.987 178.590 176.600 0.006 0.000 1.052 382 K CA 1.106 57.386 56.287 -0.011 0.000 0.945 382 K CB -0.069 32.436 32.500 0.009 0.000 0.722 382 K HN 0.209 nan 8.250 nan 0.000 0.443 383 H N 0.466 119.503 119.070 -0.055 0.000 2.353 383 H HA -0.105 4.450 4.556 -0.000 0.000 0.300 383 H C 1.744 177.044 175.328 -0.047 0.000 1.090 383 H CA 2.281 58.306 56.048 -0.040 0.000 1.327 383 H CB 0.032 29.775 29.762 -0.032 0.000 1.383 383 H HN 0.096 nan 8.280 nan 0.000 0.508 384 V N -1.739 118.152 119.914 -0.038 0.000 2.649 384 V HA 0.016 4.136 4.120 -0.000 0.000 0.248 384 V C 2.368 178.422 176.094 -0.066 0.000 1.054 384 V CA 1.331 63.633 62.300 0.003 0.000 1.073 384 V CB -0.437 31.454 31.823 0.113 0.000 0.699 384 V HN 0.229 nan 8.190 nan 0.000 0.463 385 R N 0.694 121.130 120.500 -0.107 0.000 2.096 385 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 385 R C 2.451 178.596 176.300 -0.259 0.000 1.127 385 R CA 2.098 58.100 56.100 -0.164 0.000 0.968 385 R CB -0.674 29.550 30.300 -0.126 0.000 0.861 385 R HN 0.637 nan 8.270 nan 0.000 0.440 386 T N 1.341 115.750 114.554 -0.242 0.000 2.701 386 T HA -0.068 4.282 4.350 -0.000 0.000 0.263 386 T C 1.912 176.395 174.700 -0.361 0.000 1.040 386 T CA 0.957 62.901 62.100 -0.260 0.000 1.147 386 T CB -0.145 68.640 68.868 -0.139 0.000 0.865 386 T HN 0.108 nan 8.240 nan 0.000 0.426 387 L N -0.712 120.216 121.223 -0.490 0.000 2.056 387 L HA -0.050 4.289 4.340 -0.000 0.000 0.207 387 L C 1.871 178.262 176.870 -0.798 0.000 1.078 387 L CA 1.461 55.861 54.840 -0.734 0.000 0.749 387 L CB -0.297 41.021 42.059 -1.235 0.000 0.901 387 L HN 0.341 nan 8.230 nan 0.000 0.433 388 Y N -2.274 117.793 120.300 -0.390 0.000 2.453 388 Y HA 0.253 4.803 4.550 -0.000 0.000 0.247 388 Y C 1.380 176.568 175.900 -1.187 0.000 1.124 388 Y CA -0.926 56.776 58.100 -0.663 0.000 1.243 388 Y CB 0.081 38.361 38.460 -0.301 0.000 1.213 388 Y HN -0.039 nan 8.280 nan 0.000 0.523 389 R N 0.852 120.910 120.500 -0.736 0.000 3.812 389 R HA -0.286 4.053 4.340 -0.000 0.000 0.448 389 R C -0.038 176.000 176.300 -0.437 0.000 0.241 389 R CA 2.109 57.808 56.100 -0.669 0.000 1.418 389 R CB -1.478 28.255 30.300 -0.947 0.000 0.951 389 R HN 0.456 nan 8.270 nan 0.000 0.584 390 D N -0.062 120.134 120.400 -0.340 0.000 2.720 390 D HA 0.135 4.775 4.640 -0.000 0.000 0.285 390 D C 0.872 177.235 176.300 0.106 0.000 1.359 390 D CA -0.235 53.717 54.000 -0.081 0.000 0.818 390 D CB -0.114 40.686 40.800 0.000 0.000 1.108 390 D HN 0.174 nan 8.370 nan 0.000 0.474 391 F N 1.551 121.541 119.950 0.065 0.000 2.091 391 F HA -0.067 4.459 4.527 -0.001 0.000 0.299 391 F C 1.535 177.357 175.800 0.037 0.000 1.103 391 F CA 0.565 58.599 58.000 0.057 0.000 1.228 391 F CB -0.865 38.159 39.000 0.039 0.000 0.984 391 F HN 0.057 nan 8.300 nan 0.000 0.477 392 V N -3.515 116.530 119.914 0.219 0.000 2.876 392 V HA 0.484 4.604 4.120 -0.000 0.000 0.312 392 V C -2.410 173.705 176.094 0.035 0.000 1.085 392 V CA -1.905 60.484 62.300 0.149 0.000 0.945 392 V CB 1.992 33.940 31.823 0.208 0.000 1.017 392 V HN -0.141 nan 8.190 nan 0.000 0.428 393 P HA 0.282 nan 4.420 nan 0.000 0.254 393 P C -0.470 176.517 177.300 -0.522 0.000 1.631 393 P CA 0.536 63.477 63.100 -0.265 0.000 0.861 393 P CB -0.654 30.861 31.700 -0.308 0.000 1.663 394 H N -1.189 117.821 119.070 -0.101 0.000 2.980 394 H HA 0.472 5.027 4.556 -0.000 0.000 0.367 394 H C -0.892 174.384 175.328 -0.087 0.000 1.206 394 H CA -0.951 54.990 56.048 -0.179 0.000 1.126 394 H CB 1.598 31.188 29.762 -0.287 0.000 1.838 394 H HN -0.117 nan 8.280 nan 0.000 0.552 395 L N 2.588 123.887 121.223 0.127 0.000 2.255 395 L HA 0.332 4.671 4.340 -0.000 0.000 0.289 395 L C 0.282 177.359 176.870 0.345 0.000 1.046 395 L CA -0.150 54.768 54.840 0.130 0.000 0.816 395 L CB 0.250 42.377 42.059 0.113 0.000 1.197 395 L HN 0.844 nan 8.230 nan 0.000 0.427 396 T N 1.256 115.914 114.554 0.172 0.000 2.788 396 T HA 0.180 4.530 4.350 -0.000 0.000 0.280 396 T C 1.109 175.851 174.700 0.069 0.000 0.984 396 T CA -0.327 61.936 62.100 0.272 0.000 0.972 396 T CB 0.799 69.740 68.868 0.121 0.000 1.039 396 T HN 0.589 nan 8.240 nan 0.000 0.530 397 L N 0.580 121.858 121.223 0.092 0.000 2.046 397 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 397 L C 2.680 179.473 176.870 -0.129 0.000 1.077 397 L CA 1.581 56.335 54.840 -0.144 0.000 0.747 397 L CB -0.695 41.392 42.059 0.047 0.000 0.896 397 L HN 0.561 nan 8.230 nan 0.000 0.432 398 R N -0.694 119.775 120.500 -0.051 0.000 2.148 398 R HA -0.057 4.282 4.340 -0.000 0.000 0.227 398 R C 2.068 178.334 176.300 -0.057 0.000 1.103 398 R CA 1.661 57.744 56.100 -0.030 0.000 0.983 398 R CB -0.692 29.615 30.300 0.011 0.000 0.874 398 R HN 0.497 nan 8.270 nan 0.000 0.451 399 M N -0.189 119.315 119.600 -0.160 0.000 2.193 399 M HA -0.085 4.394 4.480 -0.000 0.000 0.265 399 M C 2.131 178.369 176.300 -0.104 0.000 1.071 399 M CA 1.040 56.204 55.300 -0.227 0.000 1.140 399 M CB -0.285 32.003 32.600 -0.521 0.000 1.369 399 M HN 0.012 nan 8.290 nan 0.000 0.423 400 L N 1.365 122.475 121.223 -0.188 0.000 2.056 400 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 400 L C 2.404 179.193 176.870 -0.135 0.000 1.078 400 L CA 1.919 56.624 54.840 -0.225 0.000 0.749 400 L CB -0.619 41.139 42.059 -0.502 0.000 0.901 400 L HN 0.399 nan 8.230 nan 0.000 0.433 401 E N -1.048 119.085 120.200 -0.113 0.000 2.338 401 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 401 E C 1.794 178.410 176.600 0.028 0.000 1.007 401 E CA 0.895 57.274 56.400 -0.035 0.000 0.849 401 E CB -0.330 29.354 29.700 -0.026 0.000 0.774 401 E HN 0.507 nan 8.360 nan 0.000 0.506 402 R N 0.542 121.072 120.500 0.049 0.000 2.317 402 R HA 0.249 4.589 4.340 -0.000 0.000 0.208 402 R C 0.336 176.719 176.300 0.139 0.000 0.914 402 R CA -0.176 55.987 56.100 0.106 0.000 1.060 402 R CB 0.150 30.536 30.300 0.144 0.000 1.015 402 R HN 0.192 nan 8.270 nan 0.000 0.498 403 L N 3.473 124.761 121.223 0.110 0.000 2.455 403 L HA 0.116 4.456 4.340 -0.000 0.000 0.272 403 L C -2.136 174.818 176.870 0.139 0.000 1.174 403 L CA -1.710 53.196 54.840 0.111 0.000 0.869 403 L CB 0.189 42.270 42.059 0.037 0.000 1.130 403 L HN -0.258 nan 8.230 nan 0.000 0.474 404 P HA 0.180 nan 4.420 nan 0.000 0.282 404 P C -0.948 176.568 177.300 0.360 0.000 1.262 404 P CA -0.186 63.036 63.100 0.203 0.000 0.773 404 P CB 1.232 33.020 31.700 0.147 0.000 0.879 405 V N 4.859 124.939 119.914 0.276 0.000 2.447 405 V HA 0.352 4.471 4.120 -0.000 0.000 0.292 405 V C 0.740 176.943 176.094 0.182 0.000 1.021 405 V CA -0.707 61.771 62.300 0.296 0.000 0.850 405 V CB 1.297 33.324 31.823 0.339 0.000 1.005 405 V HN 0.552 nan 8.190 nan 0.000 0.426 406 R N 4.142 124.704 120.500 0.105 0.000 2.517 406 R HA 0.522 4.862 4.340 -0.000 0.000 0.250 406 R C 0.826 177.142 176.300 0.027 0.000 1.213 406 R CA -0.666 55.450 56.100 0.027 0.000 1.146 406 R CB 0.978 31.225 30.300 -0.089 0.000 1.279 406 R HN 0.457 nan 8.270 nan 0.000 0.597 407 R N -0.021 120.479 120.500 0.001 0.000 2.189 407 R HA -0.071 4.268 4.340 -0.000 0.000 0.223 407 R C 1.815 178.025 176.300 -0.149 0.000 1.092 407 R CA 0.976 57.093 56.100 0.028 0.000 0.989 407 R CB -0.113 30.173 30.300 -0.023 0.000 0.876 407 R HN 0.633 nan 8.270 nan 0.000 0.457 408 E N -0.093 119.886 120.200 -0.367 0.000 2.265 408 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 408 E C 0.894 177.142 176.600 -0.587 0.000 0.996 408 E CA 1.343 57.386 56.400 -0.594 0.000 0.832 408 E CB 0.174 29.311 29.700 -0.939 0.000 0.756 408 E HN 0.467 nan 8.360 nan 0.000 0.491 409 Y N -1.455 118.822 120.300 -0.038 0.000 2.664 409 Y HA 0.366 4.915 4.550 -0.001 0.000 0.278 409 Y C 1.247 177.202 175.900 0.091 0.000 1.130 409 Y CA 0.232 58.348 58.100 0.027 0.000 1.260 409 Y CB 0.556 39.037 38.460 0.034 0.000 1.369 409 Y HN -0.123 nan 8.280 nan 0.000 0.499 410 G N -0.344 108.604 108.800 0.247 0.000 2.731 410 G HA2 0.489 4.449 3.960 -0.000 0.000 0.298 410 G HA3 0.489 4.449 3.960 -0.000 0.000 0.298 410 G C -2.243 172.799 174.900 0.237 0.000 1.424 410 G CA -0.444 44.784 45.100 0.213 0.000 1.029 410 G HN -0.086 nan 8.290 nan 0.000 0.518 411 F N 2.639 122.590 119.950 0.002 0.000 2.585 411 F HA 0.456 4.983 4.527 -0.000 0.000 0.319 411 F C -0.645 175.153 175.800 -0.003 0.000 1.165 411 F CA -0.914 57.089 58.000 0.005 0.000 0.949 411 F CB 1.884 40.876 39.000 -0.013 0.000 1.218 411 F HN 0.508 nan 8.300 nan 0.000 0.453 412 H N 4.209 122.943 119.070 -0.559 0.000 2.620 412 H HA 0.406 4.962 4.556 -0.000 0.000 0.313 412 H C -0.190 174.773 175.328 -0.608 0.000 1.075 412 H CA 0.477 56.260 56.048 -0.443 0.000 1.397 412 H CB 1.399 30.963 29.762 -0.330 0.000 1.446 412 H HN 0.787 nan 8.280 nan 0.000 0.493 413 T N 0.000 114.499 114.554 -0.092 0.000 3.816 413 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 413 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 413 T CB 0.000 68.913 68.868 0.075 0.000 0.612 413 T HN 0.000 nan 8.240 nan 0.000 0.658