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 2w61_1_A DATA FIRST_RESID 27 DATA SEQUENCE GVSFEKTPAI KIVGNKFFDS ESGEQFFIKG IAYQLQRSXX XXXXANGAFE DATA SEQUENCE TSYIDALADP KIcLRDIPFL KMLGVNTLRV YAIDPTKSHD IcMEALSAEG DATA SEQUENCE MYVLLDLSEP DISINRENPS WDVHIFERYK SVIDAMSSFP NLLGYFAGNQ DATA SEQUENCE VTNDHTNTFA SPFVKAAIRD AKEYISHSNH RKIPVGYSTN DDAMTRDNLA DATA SEQUENCE RYFVcGDVKA DFYGINMYEW cGYSTYGTSG YRERTKEFEG YPIPVFFSEF DATA SEQUENCE GcNLVRPRPF TEVSALYGNK MSSVWSGGLA YMYFEEENEY GVVKINDNDG DATA SEQUENCE VDILPDFKNL KKEFAKADPK GITEEEYLTA KEPXXXXSVE cPHIAVGVWE DATA SEQUENCE ANEKLPETPD RSKcAcLDEI LPcEIVPFGA ESGKYEEYFS YLcSKVDcSD DATA SEQUENCE ILANGKTGEY GEFSDcSVEQ KLSLQLSKLY CKIGANDRHc PLNDKNVYFN DATA SEQUENCE LESLQPLTSE SIcKNVFDSI RNITYNHGDY 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 27 G HA2 0.000 nan 3.960 nan 0.000 0.244 27 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 27 G C 0.000 174.843 174.900 -0.094 0.000 0.946 27 G CA 0.000 45.044 45.100 -0.093 0.000 0.502 28 V N 1.502 121.372 119.914 -0.073 0.000 2.672 28 V HA 0.407 4.525 4.120 -0.003 0.000 0.242 28 V C 1.333 177.391 176.094 -0.060 0.000 1.059 28 V CA 2.830 65.098 62.300 -0.054 0.000 1.081 28 V CB 0.808 32.616 31.823 -0.023 0.000 0.752 28 V HN 0.878 nan 8.190 nan 0.000 0.472 29 S N -1.510 114.156 115.700 -0.057 0.000 3.881 29 S HA 0.393 4.861 4.470 -0.003 0.000 0.189 29 S C 0.289 174.781 174.600 -0.180 0.000 1.135 29 S CA 0.189 58.372 58.200 -0.028 0.000 1.435 29 S CB 0.344 63.625 63.200 0.134 0.000 1.506 29 S HN 0.330 nan 8.310 nan 0.000 0.814 30 F N 2.538 122.476 119.950 -0.021 0.000 2.654 30 F HA 0.376 4.902 4.527 -0.003 0.000 0.303 30 F C 1.878 177.645 175.800 -0.054 0.000 1.099 30 F CA -0.140 57.834 58.000 -0.043 0.000 1.270 30 F CB 0.635 39.626 39.000 -0.015 0.000 1.024 30 F HN 0.476 nan 8.300 nan 0.000 0.548 31 E N 0.550 120.797 120.200 0.079 0.000 2.268 31 E HA -0.155 4.193 4.350 -0.003 0.000 0.195 31 E C 1.173 177.781 176.600 0.013 0.000 0.995 31 E CA 1.042 57.470 56.400 0.047 0.000 0.836 31 E CB -0.209 29.510 29.700 0.031 0.000 0.763 31 E HN 0.210 nan 8.360 nan 0.000 0.491 32 K N 1.168 121.551 120.400 -0.030 0.000 2.486 32 K HA 0.020 4.339 4.320 -0.003 0.000 0.194 32 K C 0.694 177.266 176.600 -0.048 0.000 1.033 32 K CA 0.946 57.207 56.287 -0.044 0.000 1.004 32 K CB 0.120 32.571 32.500 -0.082 0.000 0.798 32 K HN 0.337 nan 8.250 nan 0.000 0.495 33 T N -0.112 114.403 114.554 -0.065 0.000 3.141 33 T HA 0.374 4.722 4.350 -0.003 0.000 0.377 33 T C -2.934 171.782 174.700 0.026 0.000 1.258 33 T CA -2.324 59.701 62.100 -0.124 0.000 1.263 33 T CB 1.655 70.168 68.868 -0.590 0.000 1.066 33 T HN -0.237 nan 8.240 nan 0.000 0.546 34 P HA 0.355 nan 4.420 nan 0.000 0.269 34 P C 0.226 177.596 177.300 0.117 0.000 1.209 34 P CA -0.261 62.893 63.100 0.090 0.000 0.776 34 P CB 0.332 32.077 31.700 0.075 0.000 0.876 35 A N 3.735 126.591 122.820 0.060 0.000 2.531 35 A HA 0.183 4.502 4.320 -0.003 0.000 0.236 35 A C 0.269 177.820 177.584 -0.055 0.000 1.062 35 A CA 0.172 52.225 52.037 0.028 0.000 0.760 35 A CB -0.581 18.420 19.000 0.001 0.000 0.995 35 A HN 0.384 nan 8.150 nan 0.000 0.501 36 I N 2.305 122.759 120.570 -0.194 0.000 2.396 36 I HA 0.286 4.454 4.170 -0.003 0.000 0.292 36 I C 0.684 176.737 176.117 -0.107 0.000 0.999 36 I CA -0.091 61.018 61.300 -0.318 0.000 1.310 36 I CB 1.059 38.555 38.000 -0.840 0.000 1.404 36 I HN 0.852 nan 8.210 nan 0.000 0.496 37 K N 6.018 126.428 120.400 0.017 0.000 2.238 37 K HA 0.773 5.091 4.320 -0.003 0.000 0.239 37 K C -1.048 175.656 176.600 0.173 0.000 0.987 37 K CA -0.807 55.538 56.287 0.097 0.000 0.857 37 K CB 2.124 34.681 32.500 0.094 0.000 1.154 37 K HN 0.363 nan 8.250 nan 0.000 0.439 38 I N 1.770 122.422 120.570 0.136 0.000 2.377 38 I HA 0.265 4.433 4.170 -0.003 0.000 0.293 38 I C -1.010 175.183 176.117 0.126 0.000 0.987 38 I CA -1.212 60.123 61.300 0.058 0.000 1.185 38 I CB 1.990 39.979 38.000 -0.019 0.000 1.341 38 I HN 0.309 nan 8.210 nan 0.000 0.455 39 V N 5.767 125.804 119.914 0.206 0.000 2.525 39 V HA 0.609 4.727 4.120 -0.003 0.000 0.299 39 V C 0.739 177.010 176.094 0.294 0.000 1.034 39 V CA -0.093 62.359 62.300 0.252 0.000 0.863 39 V CB 0.844 32.829 31.823 0.270 0.000 0.999 39 V HN 1.102 nan 8.190 nan 0.000 0.423 40 G N 5.509 114.452 108.800 0.238 0.000 2.660 40 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.321 40 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.321 40 G C 0.456 175.404 174.900 0.081 0.000 1.246 40 G CA 0.948 46.193 45.100 0.242 0.000 1.000 40 G HN 1.311 nan 8.290 nan 0.000 0.550 41 N N 1.045 119.781 118.700 0.060 0.000 2.321 41 N HA 0.339 5.077 4.740 -0.003 0.000 0.242 41 N C 0.112 175.444 175.510 -0.297 0.000 1.141 41 N CA 0.299 53.295 53.050 -0.090 0.000 0.864 41 N CB 0.534 39.022 38.487 0.003 0.000 1.100 41 N HN 0.778 nan 8.380 nan 0.000 0.510 42 K N -0.325 119.801 120.400 -0.456 0.000 2.482 42 K HA 0.414 4.732 4.320 -0.003 0.000 0.257 42 K C -1.266 174.877 176.600 -0.761 0.000 0.969 42 K CA -0.732 55.133 56.287 -0.705 0.000 0.842 42 K CB 1.504 33.410 32.500 -0.992 0.000 1.359 42 K HN -0.133 nan 8.250 nan 0.000 0.441 43 F N 1.272 120.816 119.950 -0.676 0.000 2.399 43 F HA 0.484 5.009 4.527 -0.003 0.000 0.334 43 F C -0.279 175.023 175.800 -0.829 0.000 1.097 43 F CA -0.260 57.428 58.000 -0.521 0.000 1.076 43 F CB 0.677 39.479 39.000 -0.331 0.000 1.162 43 F HN 0.259 nan 8.300 nan 0.000 0.495 44 F N 0.741 120.725 119.950 0.056 0.000 2.565 44 F HA 0.211 4.736 4.527 -0.003 0.000 0.313 44 F C -0.058 175.722 175.800 -0.034 0.000 1.091 44 F CA -1.327 56.675 58.000 0.004 0.000 0.915 44 F CB 1.215 40.209 39.000 -0.010 0.000 1.208 44 F HN 0.324 nan 8.300 nan 0.000 0.453 45 D N 1.302 121.793 120.400 0.152 0.000 2.434 45 D HA -0.029 4.609 4.640 -0.003 0.000 0.252 45 D C 1.163 177.515 176.300 0.088 0.000 1.185 45 D CA 0.442 54.479 54.000 0.062 0.000 0.886 45 D CB 1.260 42.118 40.800 0.098 0.000 1.148 45 D HN 0.655 nan 8.370 nan 0.000 0.483 46 S N 2.810 118.537 115.700 0.045 0.000 2.507 46 S HA -0.105 4.363 4.470 -0.003 0.000 0.235 46 S C 1.254 175.877 174.600 0.037 0.000 0.988 46 S CA 0.624 58.850 58.200 0.044 0.000 0.944 46 S CB 0.090 63.306 63.200 0.026 0.000 0.762 46 S HN 0.609 nan 8.310 nan 0.000 0.526 47 E N 1.271 121.497 120.200 0.043 0.000 2.132 47 E HA 0.003 4.351 4.350 -0.003 0.000 0.193 47 E C 2.261 178.886 176.600 0.040 0.000 0.951 47 E CA 0.944 57.366 56.400 0.037 0.000 0.843 47 E CB -0.015 29.708 29.700 0.039 0.000 0.807 47 E HN 0.714 nan 8.360 nan 0.000 0.467 48 S N -0.710 115.023 115.700 0.056 0.000 2.458 48 S HA 0.142 4.610 4.470 -0.003 0.000 0.223 48 S C 1.767 176.407 174.600 0.066 0.000 1.019 48 S CA 0.630 58.865 58.200 0.059 0.000 0.937 48 S CB 0.565 63.808 63.200 0.071 0.000 0.788 48 S HN 0.367 nan 8.310 nan 0.000 0.511 49 G N 1.032 109.883 108.800 0.085 0.000 2.184 49 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.264 49 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.264 49 G C -0.170 174.854 174.900 0.206 0.000 0.975 49 G CA 0.284 45.437 45.100 0.088 0.000 0.642 49 G HN 0.540 nan 8.290 nan 0.000 0.536 50 E N 0.582 120.906 120.200 0.206 0.000 2.383 50 E HA 0.254 4.603 4.350 -0.003 0.000 0.264 50 E C 0.746 177.517 176.600 0.284 0.000 1.050 50 E CA -0.340 56.197 56.400 0.229 0.000 0.896 50 E CB 0.718 30.508 29.700 0.151 0.000 0.982 50 E HN 0.630 nan 8.360 nan 0.000 0.424 51 Q N 1.734 121.654 119.800 0.201 0.000 2.361 51 Q HA 0.061 4.399 4.340 -0.003 0.000 0.276 51 Q C -1.096 174.809 176.000 -0.158 0.000 1.022 51 Q CA 0.007 55.695 55.803 -0.192 0.000 0.898 51 Q CB 0.347 28.889 28.738 -0.327 0.000 1.246 51 Q HN 0.387 nan 8.270 nan 0.000 0.410 52 F N 4.324 123.984 119.950 -0.484 0.000 2.427 52 F HA 0.458 4.983 4.527 -0.003 0.000 0.346 52 F C -1.628 173.847 175.800 -0.542 0.000 1.120 52 F CA -0.742 57.022 58.000 -0.393 0.000 1.033 52 F CB 0.614 39.364 39.000 -0.418 0.000 1.126 52 F HN 0.451 nan 8.300 nan 0.000 0.462 53 F N 6.575 126.026 119.950 -0.831 0.000 2.458 53 F HA 0.487 5.012 4.527 -0.003 0.000 0.336 53 F C -0.080 175.144 175.800 -0.959 0.000 1.114 53 F CA -0.831 56.798 58.000 -0.619 0.000 0.987 53 F CB 1.383 40.223 39.000 -0.266 0.000 1.130 53 F HN 0.215 nan 8.300 nan 0.000 0.458 54 I N 3.964 124.267 120.570 -0.445 0.000 2.396 54 I HA 0.157 4.325 4.170 -0.003 0.000 0.289 54 I C -0.154 175.884 176.117 -0.130 0.000 1.056 54 I CA -0.017 61.040 61.300 -0.404 0.000 1.365 54 I CB 0.489 38.279 38.000 -0.351 0.000 1.407 54 I HN 0.454 nan 8.210 nan 0.000 0.509 55 K N 5.673 125.891 120.400 -0.303 0.000 2.530 55 K HA 0.495 4.813 4.320 -0.003 0.000 0.230 55 K C -0.093 176.243 176.600 -0.439 0.000 1.002 55 K CA -0.314 55.697 56.287 -0.460 0.000 1.014 55 K CB 1.672 33.594 32.500 -0.963 0.000 1.286 55 K HN 0.818 nan 8.250 nan 0.000 0.480 56 G N 1.786 110.550 108.800 -0.059 0.000 2.816 56 G HA2 0.788 4.747 3.960 -0.003 0.000 0.288 56 G HA3 0.788 4.747 3.960 -0.003 0.000 0.288 56 G C -1.455 173.497 174.900 0.087 0.000 1.334 56 G CA -0.586 44.502 45.100 -0.020 0.000 0.978 56 G HN 0.463 nan 8.290 nan 0.000 0.493 57 I N -0.585 120.007 120.570 0.036 0.000 2.752 57 I HA 0.628 4.797 4.170 -0.003 0.000 0.295 57 I C 0.018 176.192 176.117 0.095 0.000 1.219 57 I CA -1.062 60.272 61.300 0.055 0.000 1.030 57 I CB 2.108 40.142 38.000 0.057 0.000 1.259 57 I HN 0.750 nan 8.210 nan 0.000 0.423 58 A N 5.564 128.470 122.820 0.144 0.000 2.450 58 A HA 0.298 4.616 4.320 -0.003 0.000 0.255 58 A C -1.452 176.298 177.584 0.277 0.000 1.096 58 A CA 0.330 52.507 52.037 0.234 0.000 0.778 58 A CB -0.043 19.187 19.000 0.384 0.000 1.031 58 A HN 0.638 nan 8.150 nan 0.000 0.494 59 Y N 1.893 122.283 120.300 0.149 0.000 2.488 59 Y HA 0.537 5.085 4.550 -0.003 0.000 0.330 59 Y C -0.437 175.665 175.900 0.336 0.000 1.013 59 Y CA -0.368 57.829 58.100 0.161 0.000 1.304 59 Y CB 1.303 39.756 38.460 -0.012 0.000 1.098 59 Y HN 0.750 nan 8.280 nan 0.000 0.498 60 Q N 4.938 124.867 119.800 0.214 0.000 2.313 60 Q HA 0.423 4.761 4.340 -0.003 0.000 0.255 60 Q C -2.605 173.446 176.000 0.086 0.000 0.944 60 Q CA -0.572 55.335 55.803 0.174 0.000 0.881 60 Q CB 1.631 30.582 28.738 0.355 0.000 1.375 60 Q HN 0.746 nan 8.270 nan 0.000 0.422 61 L N 2.790 123.900 121.223 -0.188 0.000 2.282 61 L HA 0.565 4.903 4.340 -0.003 0.000 0.288 61 L C -0.699 176.023 176.870 -0.246 0.000 1.033 61 L CA 0.103 54.618 54.840 -0.541 0.000 0.807 61 L CB 1.601 43.178 42.059 -0.803 0.000 1.209 61 L HN 0.773 nan 8.230 nan 0.000 0.423 62 Q N 4.186 123.858 119.800 -0.214 0.000 2.230 62 Q HA 0.396 4.734 4.340 -0.003 0.000 0.248 62 Q C -0.601 175.328 176.000 -0.118 0.000 0.915 62 Q CA -0.749 54.992 55.803 -0.104 0.000 0.900 62 Q CB 1.039 29.738 28.738 -0.065 0.000 1.229 62 Q HN 0.613 nan 8.270 nan 0.000 0.439 63 R N 1.459 121.916 120.500 -0.071 0.000 2.491 63 R HA 0.238 4.576 4.340 -0.003 0.000 0.283 63 R C -0.398 175.865 176.300 -0.063 0.000 1.072 63 R CA 0.062 56.120 56.100 -0.070 0.000 1.048 63 R CB 1.097 31.366 30.300 -0.051 0.000 0.983 63 R HN 0.500 nan 8.270 nan 0.000 0.450 72 N N 1.444 120.077 118.700 -0.111 0.000 2.104 72 N HA -0.104 4.634 4.740 -0.003 0.000 0.190 72 N C 1.766 177.094 175.510 -0.304 0.000 1.024 72 N CA 2.003 54.967 53.050 -0.144 0.000 0.853 72 N CB -0.617 37.804 38.487 -0.110 0.000 1.008 72 N HN 0.577 nan 8.380 nan 0.000 0.424 73 G N -0.199 108.427 108.800 -0.289 0.000 2.443 73 G HA2 -0.054 3.905 3.960 -0.003 0.000 0.219 73 G HA3 -0.054 3.905 3.960 -0.003 0.000 0.219 73 G C 1.210 175.763 174.900 -0.578 0.000 1.131 73 G CA 0.899 45.758 45.100 -0.401 0.000 0.775 73 G HN 0.452 nan 8.290 nan 0.000 0.547 74 A N -0.804 121.795 122.820 -0.368 0.000 2.348 74 A HA 0.569 4.887 4.320 -0.003 0.000 0.224 74 A C 0.797 178.372 177.584 -0.015 0.000 1.227 74 A CA -0.085 51.837 52.037 -0.192 0.000 0.885 74 A CB -0.148 18.821 19.000 -0.053 0.000 0.933 74 A HN 0.533 nan 8.150 nan 0.000 0.506 75 F N -0.944 119.036 119.950 0.050 0.000 2.884 75 F HA -0.196 4.329 4.527 -0.004 0.000 0.294 75 F C 0.445 176.275 175.800 0.050 0.000 0.723 75 F CA 0.645 58.698 58.000 0.089 0.000 1.294 75 F CB -2.291 36.789 39.000 0.134 0.000 1.551 75 F HN 0.394 nan 8.300 nan 0.000 0.363 76 E N 0.234 120.495 120.200 0.102 0.000 2.392 76 E HA 0.382 4.730 4.350 -0.003 0.000 0.256 76 E C 0.846 177.429 176.600 -0.028 0.000 1.145 76 E CA 0.065 56.482 56.400 0.028 0.000 0.929 76 E CB 0.469 30.157 29.700 -0.019 0.000 0.998 76 E HN 0.243 nan 8.360 nan 0.000 0.442 77 T N -0.869 113.602 114.554 -0.139 0.000 2.940 77 T HA 0.002 4.350 4.350 -0.003 0.000 0.309 77 T C 0.943 175.480 174.700 -0.271 0.000 1.056 77 T CA -0.464 61.436 62.100 -0.333 0.000 1.137 77 T CB 0.998 69.345 68.868 -0.868 0.000 0.976 77 T HN 0.284 nan 8.240 nan 0.000 0.547 78 S N 1.649 117.253 115.700 -0.159 0.000 2.402 78 S HA 0.059 4.527 4.470 -0.003 0.000 0.229 78 S C 0.615 175.218 174.600 0.006 0.000 1.021 78 S CA 0.549 58.730 58.200 -0.031 0.000 0.974 78 S CB -0.625 62.611 63.200 0.059 0.000 0.800 78 S HN 0.883 nan 8.310 nan 0.000 0.484 79 Y N 0.287 120.611 120.300 0.041 0.000 2.326 79 Y HA 0.703 5.251 4.550 -0.003 0.000 0.324 79 Y C -0.209 175.711 175.900 0.032 0.000 1.291 79 Y CA -1.493 56.630 58.100 0.037 0.000 1.348 79 Y CB 0.247 38.747 38.460 0.067 0.000 1.294 79 Y HN -0.125 nan 8.280 nan 0.000 0.525 80 I N 1.889 122.557 120.570 0.163 0.000 2.377 80 I HA 0.130 4.299 4.170 -0.003 0.000 0.293 80 I C -0.798 175.448 176.117 0.215 0.000 0.987 80 I CA -0.601 60.748 61.300 0.081 0.000 1.185 80 I CB 1.366 39.359 38.000 -0.012 0.000 1.341 80 I HN 0.674 nan 8.210 nan 0.000 0.455 81 D N 5.699 126.227 120.400 0.213 0.000 2.485 81 D HA 0.328 4.967 4.640 -0.003 0.000 0.221 81 D C 0.832 177.244 176.300 0.187 0.000 1.112 81 D CA -0.258 53.903 54.000 0.270 0.000 0.911 81 D CB 1.477 42.486 40.800 0.348 0.000 1.019 81 D HN 0.619 nan 8.370 nan 0.000 0.516 82 A N 3.954 126.877 122.820 0.172 0.000 2.019 82 A HA -0.093 4.225 4.320 -0.003 0.000 0.219 82 A C 2.090 179.824 177.584 0.250 0.000 1.164 82 A CA 0.747 52.896 52.037 0.187 0.000 0.644 82 A CB -0.326 18.774 19.000 0.167 0.000 0.805 82 A HN 0.675 nan 8.150 nan 0.000 0.449 83 L N -1.328 120.067 121.223 0.286 0.000 2.551 83 L HA -0.015 4.324 4.340 -0.003 0.000 0.228 83 L C 2.211 179.188 176.870 0.178 0.000 1.153 83 L CA 0.639 55.639 54.840 0.267 0.000 0.851 83 L CB -0.237 42.014 42.059 0.320 0.000 0.959 83 L HN 0.428 nan 8.230 nan 0.000 0.451 84 A N -1.684 121.183 122.820 0.079 0.000 2.430 84 A HA 0.083 4.402 4.320 -0.003 0.000 0.243 84 A C 0.088 177.653 177.584 -0.030 0.000 1.254 84 A CA -0.025 51.937 52.037 -0.126 0.000 0.914 84 A CB 0.046 18.919 19.000 -0.211 0.000 0.998 84 A HN 0.156 nan 8.150 nan 0.000 0.515 85 D N -0.511 119.911 120.400 0.036 0.000 2.389 85 D HA 0.361 4.999 4.640 -0.003 0.000 0.256 85 D C -2.261 174.073 176.300 0.058 0.000 1.239 85 D CA -1.835 52.190 54.000 0.041 0.000 0.925 85 D CB 1.649 42.480 40.800 0.051 0.000 1.145 85 D HN -0.105 nan 8.370 nan 0.000 0.542 86 P HA -0.186 nan 4.420 nan 0.000 0.217 86 P C 1.310 178.642 177.300 0.054 0.000 1.148 86 P CA 1.175 64.298 63.100 0.038 0.000 0.828 86 P CB 0.341 32.054 31.700 0.022 0.000 0.783 87 K N -0.146 120.286 120.400 0.053 0.000 2.074 87 K HA -0.173 4.146 4.320 -0.003 0.000 0.209 87 K C 1.853 178.509 176.600 0.094 0.000 1.048 87 K CA 1.578 57.902 56.287 0.062 0.000 0.926 87 K CB -0.506 32.023 32.500 0.049 0.000 0.713 87 K HN 0.100 nan 8.250 nan 0.000 0.444 88 I N 0.937 121.576 120.570 0.115 0.000 2.270 88 I HA -0.243 3.925 4.170 -0.003 0.000 0.239 88 I C 2.904 179.164 176.117 0.238 0.000 1.080 88 I CA 0.836 62.244 61.300 0.180 0.000 1.383 88 I CB -0.511 37.592 38.000 0.171 0.000 1.097 88 I HN 0.471 nan 8.210 nan 0.000 0.420 89 c N 1.266 119.990 118.600 0.206 0.000 2.425 89 c HA -0.062 4.507 4.570 -0.003 0.000 0.277 89 c C 2.555 176.690 174.090 0.074 0.000 1.280 89 c CA 0.193 56.621 56.329 0.165 0.000 1.744 89 c CB -1.473 41.100 42.510 0.105 0.000 1.989 89 c HN 0.447 nan 8.230 nan 0.000 0.491 90 L N 0.584 121.848 121.223 0.068 0.000 2.291 90 L HA -0.010 4.328 4.340 -0.003 0.000 0.214 90 L C 3.206 180.124 176.870 0.080 0.000 1.120 90 L CA 1.264 56.127 54.840 0.040 0.000 0.799 90 L CB -0.806 41.268 42.059 0.024 0.000 0.925 90 L HN 0.430 nan 8.230 nan 0.000 0.446 91 R N 0.442 121.025 120.500 0.139 0.000 2.066 91 R HA -0.154 4.184 4.340 -0.003 0.000 0.232 91 R C 1.530 178.018 176.300 0.313 0.000 1.131 91 R CA 1.778 58.005 56.100 0.213 0.000 0.955 91 R CB 0.019 30.453 30.300 0.223 0.000 0.851 91 R HN 0.311 nan 8.270 nan 0.000 0.432 92 D N 0.201 120.760 120.400 0.264 0.000 2.213 92 D HA -0.028 4.611 4.640 -0.003 0.000 0.205 92 D C 1.984 178.336 176.300 0.088 0.000 0.961 92 D CA 0.639 54.797 54.000 0.264 0.000 0.853 92 D CB 0.022 40.929 40.800 0.179 0.000 0.967 92 D HN 0.288 nan 8.370 nan 0.000 0.496 93 I N 1.588 122.137 120.570 -0.035 0.000 2.194 93 I HA -0.226 3.942 4.170 -0.003 0.000 0.246 93 I C -0.660 175.421 176.117 -0.060 0.000 1.093 93 I CA 1.257 62.486 61.300 -0.117 0.000 1.355 93 I CB -1.227 36.690 38.000 -0.139 0.000 1.046 93 I HN -0.001 nan 8.210 nan 0.000 0.413 94 P HA -0.174 nan 4.420 nan 0.000 0.216 94 P C 1.531 178.739 177.300 -0.153 0.000 1.150 94 P CA 1.638 64.650 63.100 -0.146 0.000 0.837 94 P CB -0.080 31.469 31.700 -0.251 0.000 0.786 95 F N -1.338 118.660 119.950 0.081 0.000 2.206 95 F HA -0.056 4.469 4.527 -0.003 0.000 0.298 95 F C 2.227 178.181 175.800 0.256 0.000 1.090 95 F CA 0.937 59.068 58.000 0.218 0.000 1.323 95 F CB -1.245 37.929 39.000 0.289 0.000 1.028 95 F HN -0.213 nan 8.300 nan 0.000 0.492 96 L N 0.078 121.426 121.223 0.207 0.000 2.083 96 L HA -0.237 4.101 4.340 -0.003 0.000 0.209 96 L C 2.521 179.380 176.870 -0.018 0.000 1.083 96 L CA 1.437 56.282 54.840 0.009 0.000 0.752 96 L CB -0.634 41.288 42.059 -0.230 0.000 0.899 96 L HN 0.113 nan 8.230 nan 0.000 0.433 97 K N 0.448 120.831 120.400 -0.028 0.000 2.057 97 K HA -0.167 4.151 4.320 -0.003 0.000 0.206 97 K C 2.205 178.796 176.600 -0.015 0.000 1.050 97 K CA 1.340 57.594 56.287 -0.055 0.000 0.935 97 K CB -0.039 32.415 32.500 -0.077 0.000 0.715 97 K HN 0.206 nan 8.250 nan 0.000 0.439 98 M N 0.579 120.213 119.600 0.057 0.000 2.108 98 M HA -0.194 4.285 4.480 -0.003 0.000 0.261 98 M C 2.209 178.565 176.300 0.094 0.000 1.066 98 M CA 1.156 56.530 55.300 0.123 0.000 1.107 98 M CB -0.329 32.438 32.600 0.278 0.000 1.356 98 M HN 0.164 nan 8.290 nan 0.000 0.406 99 L N 0.212 121.463 121.223 0.046 0.000 2.141 99 L HA 0.000 4.339 4.340 -0.003 0.000 0.209 99 L C 1.351 178.182 176.870 -0.064 0.000 1.094 99 L CA 2.093 56.820 54.840 -0.188 0.000 0.763 99 L CB -0.641 41.263 42.059 -0.258 0.000 0.908 99 L HN 0.562 nan 8.230 nan 0.000 0.437 100 G N -1.014 107.732 108.800 -0.090 0.000 2.131 100 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.201 100 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.201 100 G C 0.236 174.928 174.900 -0.346 0.000 1.000 100 G CA 0.171 45.173 45.100 -0.163 0.000 0.680 100 G HN 0.727 nan 8.290 nan 0.000 0.514 101 V N -1.173 118.552 119.914 -0.316 0.000 2.834 101 V HA 0.717 4.836 4.120 -0.003 0.000 0.301 101 V C 0.967 176.890 176.094 -0.286 0.000 1.066 101 V CA 0.082 62.135 62.300 -0.412 0.000 1.052 101 V CB 1.685 33.347 31.823 -0.268 0.000 1.021 101 V HN 0.531 nan 8.190 nan 0.000 0.480 102 N N 0.592 119.128 118.700 -0.274 0.000 2.184 102 N HA 0.178 4.917 4.740 -0.003 0.000 0.206 102 N C 0.021 175.544 175.510 0.022 0.000 1.151 102 N CA -0.042 52.952 53.050 -0.093 0.000 0.878 102 N CB 0.722 39.176 38.487 -0.054 0.000 1.014 102 N HN 0.758 nan 8.380 nan 0.000 0.512 103 T N 0.614 115.121 114.554 -0.077 0.000 2.956 103 T HA 0.493 4.841 4.350 -0.003 0.000 0.312 103 T C -0.843 173.812 174.700 -0.074 0.000 1.151 103 T CA -0.667 61.411 62.100 -0.037 0.000 1.024 103 T CB 2.009 70.835 68.868 -0.070 0.000 1.140 103 T HN -0.019 nan 8.240 nan 0.000 0.473 104 L N 1.780 122.965 121.223 -0.063 0.000 2.334 104 L HA 0.663 5.001 4.340 -0.003 0.000 0.273 104 L C 0.244 177.116 176.870 0.004 0.000 1.013 104 L CA -1.101 53.718 54.840 -0.035 0.000 0.816 104 L CB 1.947 43.968 42.059 -0.065 0.000 1.278 104 L HN 0.440 nan 8.230 nan 0.000 0.431 105 R N 1.710 122.233 120.500 0.039 0.000 2.229 105 R HA 0.607 4.946 4.340 -0.003 0.000 0.328 105 R C -1.543 174.715 176.300 -0.070 0.000 1.009 105 R CA -0.408 55.684 56.100 -0.012 0.000 0.864 105 R CB 1.306 31.584 30.300 -0.037 0.000 1.085 105 R HN 0.448 nan 8.270 nan 0.000 0.453 106 V N 6.173 126.042 119.914 -0.074 0.000 2.495 106 V HA 0.250 4.368 4.120 -0.003 0.000 0.298 106 V C -0.347 175.696 176.094 -0.085 0.000 1.031 106 V CA -0.518 61.789 62.300 0.012 0.000 0.871 106 V CB 1.614 33.510 31.823 0.121 0.000 0.988 106 V HN 0.839 nan 8.190 nan 0.000 0.432 107 Y N 2.519 122.900 120.300 0.135 0.000 2.503 107 Y HA 0.615 5.163 4.550 -0.003 0.000 0.278 107 Y C 1.052 176.961 175.900 0.015 0.000 1.111 107 Y CA 0.567 58.720 58.100 0.089 0.000 1.270 107 Y CB 0.545 39.050 38.460 0.076 0.000 1.063 107 Y HN 0.653 nan 8.280 nan 0.000 0.548 108 A N 0.727 123.622 122.820 0.125 0.000 2.480 108 A HA 0.622 4.941 4.320 -0.003 0.000 0.289 108 A C -1.041 176.532 177.584 -0.019 0.000 1.044 108 A CA -0.648 51.328 52.037 -0.102 0.000 0.761 108 A CB 0.229 18.998 19.000 -0.385 0.000 1.289 108 A HN 0.267 nan 8.150 nan 0.000 0.401 109 I N -1.094 119.476 120.570 0.001 0.000 2.910 109 I HA 0.788 4.956 4.170 -0.003 0.000 0.310 109 I C -0.574 175.736 176.117 0.321 0.000 1.043 109 I CA -0.675 60.746 61.300 0.202 0.000 1.053 109 I CB 1.895 39.963 38.000 0.113 0.000 1.242 109 I HN 0.399 nan 8.210 nan 0.000 0.452 110 D N 4.652 125.361 120.400 0.515 0.000 2.396 110 D HA 0.356 4.994 4.640 -0.003 0.000 0.225 110 D C -1.831 174.702 176.300 0.387 0.000 1.121 110 D CA -2.493 51.789 54.000 0.469 0.000 0.853 110 D CB 1.535 42.549 40.800 0.356 0.000 1.043 110 D HN 0.355 nan 8.370 nan 0.000 0.500 111 P HA -0.060 nan 4.420 nan 0.000 0.237 111 P C 1.054 178.493 177.300 0.232 0.000 1.178 111 P CA 0.668 63.919 63.100 0.251 0.000 0.766 111 P CB -0.066 31.725 31.700 0.151 0.000 0.876 112 T N -3.982 110.692 114.554 0.200 0.000 3.088 112 T HA 0.099 4.447 4.350 -0.003 0.000 0.259 112 T C 0.793 175.568 174.700 0.125 0.000 1.122 112 T CA 0.290 62.475 62.100 0.143 0.000 1.095 112 T CB -0.240 68.695 68.868 0.111 0.000 0.930 112 T HN 0.078 nan 8.240 nan 0.000 0.508 113 K N 1.291 121.776 120.400 0.143 0.000 2.123 113 K HA 0.571 4.889 4.320 -0.003 0.000 0.248 113 K C -0.164 176.419 176.600 -0.029 0.000 0.969 113 K CA -0.658 55.645 56.287 0.028 0.000 0.882 113 K CB 1.689 34.163 32.500 -0.043 0.000 1.080 113 K HN 0.074 nan 8.250 nan 0.000 0.441 114 S N 0.201 115.860 115.700 -0.070 0.000 2.580 114 S HA 0.087 4.555 4.470 -0.003 0.000 0.274 114 S C -0.096 174.353 174.600 -0.252 0.000 1.329 114 S CA -0.120 58.076 58.200 -0.007 0.000 1.036 114 S CB 0.205 63.430 63.200 0.040 0.000 0.919 114 S HN 0.629 nan 8.310 nan 0.000 0.515 115 H N 1.385 120.583 119.070 0.212 0.000 3.078 115 H HA 0.284 4.838 4.556 -0.003 0.000 0.263 115 H C 0.560 175.912 175.328 0.041 0.000 1.177 115 H CA -0.248 55.869 56.048 0.115 0.000 1.128 115 H CB 0.309 30.129 29.762 0.096 0.000 1.623 115 H HN 0.505 nan 8.280 nan 0.000 0.592 116 D N 0.753 121.334 120.400 0.303 0.000 2.117 116 D HA -0.127 4.511 4.640 -0.003 0.000 0.197 116 D C 1.915 178.305 176.300 0.150 0.000 0.987 116 D CA 1.128 55.338 54.000 0.350 0.000 0.829 116 D CB 0.110 41.119 40.800 0.348 0.000 0.961 116 D HN 0.369 nan 8.370 nan 0.000 0.460 117 I N 0.153 120.768 120.570 0.076 0.000 2.142 117 I HA -0.287 3.881 4.170 -0.003 0.000 0.240 117 I C 2.303 178.394 176.117 -0.043 0.000 1.078 117 I CA 0.796 62.105 61.300 0.014 0.000 1.343 117 I CB -0.116 37.890 38.000 0.011 0.000 1.046 117 I HN 0.095 nan 8.210 nan 0.000 0.405 118 c N 0.139 118.715 118.600 -0.039 0.000 2.440 118 c HA -0.106 4.463 4.570 -0.003 0.000 0.278 118 c C 2.864 176.865 174.090 -0.149 0.000 1.295 118 c CA 0.503 56.791 56.329 -0.068 0.000 1.738 118 c CB -0.670 41.837 42.510 -0.004 0.000 1.987 118 c HN 0.478 nan 8.230 nan 0.000 0.492 119 M N 0.525 119.995 119.600 -0.218 0.000 2.175 119 M HA -0.080 4.398 4.480 -0.003 0.000 0.264 119 M C 2.245 178.388 176.300 -0.261 0.000 1.063 119 M CA 1.319 56.427 55.300 -0.319 0.000 1.119 119 M CB -1.292 30.779 32.600 -0.881 0.000 1.377 119 M HN 0.458 nan 8.290 nan 0.000 0.415 120 E N 0.471 120.489 120.200 -0.303 0.000 2.107 120 E HA -0.059 4.290 4.350 -0.003 0.000 0.191 120 E C 1.886 178.185 176.600 -0.502 0.000 0.982 120 E CA 1.220 57.158 56.400 -0.771 0.000 0.809 120 E CB 0.139 29.505 29.700 -0.556 0.000 0.756 120 E HN 0.382 nan 8.360 nan 0.000 0.459 121 A N 1.136 123.781 122.820 -0.292 0.000 1.930 121 A HA -0.107 4.212 4.320 -0.003 0.000 0.217 121 A C 2.392 179.831 177.584 -0.242 0.000 1.175 121 A CA 0.902 52.803 52.037 -0.227 0.000 0.627 121 A CB -0.564 18.347 19.000 -0.149 0.000 0.815 121 A HN 0.268 nan 8.150 nan 0.000 0.443 122 L N -0.847 120.223 121.223 -0.256 0.000 2.017 122 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 122 L C 2.941 179.636 176.870 -0.291 0.000 1.073 122 L CA 1.563 56.249 54.840 -0.257 0.000 0.745 122 L CB -0.483 41.429 42.059 -0.245 0.000 0.894 122 L HN 0.501 nan 8.230 nan 0.000 0.432 123 S N -0.157 115.326 115.700 -0.362 0.000 2.383 123 S HA -0.216 4.252 4.470 -0.003 0.000 0.229 123 S C 2.094 176.499 174.600 -0.325 0.000 1.030 123 S CA 1.270 59.236 58.200 -0.390 0.000 1.002 123 S CB -0.154 62.728 63.200 -0.530 0.000 0.829 123 S HN 0.433 nan 8.310 nan 0.000 0.467 124 A N 0.793 123.420 122.820 -0.322 0.000 2.070 124 A HA -0.014 4.304 4.320 -0.003 0.000 0.220 124 A C 1.786 179.266 177.584 -0.174 0.000 1.159 124 A CA 1.320 53.218 52.037 -0.231 0.000 0.656 124 A CB -0.279 18.592 19.000 -0.215 0.000 0.800 124 A HN 0.570 nan 8.150 nan 0.000 0.453 125 E N -1.199 118.892 120.200 -0.182 0.000 2.451 125 E HA 0.257 4.605 4.350 -0.003 0.000 0.194 125 E C 0.913 177.431 176.600 -0.137 0.000 1.027 125 E CA 0.472 56.784 56.400 -0.147 0.000 0.914 125 E CB -0.138 29.474 29.700 -0.147 0.000 1.054 125 E HN 0.722 nan 8.360 nan 0.000 0.461 126 G N 1.866 110.573 108.800 -0.155 0.000 2.176 126 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.252 126 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.252 126 G C 0.223 175.056 174.900 -0.111 0.000 1.024 126 G CA 0.447 45.479 45.100 -0.113 0.000 0.755 126 G HN 0.185 nan 8.290 nan 0.000 0.507 127 M N -0.506 118.964 119.600 -0.217 0.000 2.336 127 M HA 0.652 5.130 4.480 -0.003 0.000 0.342 127 M C -0.025 176.095 176.300 -0.300 0.000 1.128 127 M CA -0.789 54.414 55.300 -0.161 0.000 1.016 127 M CB 1.390 33.884 32.600 -0.177 0.000 1.665 127 M HN 0.147 nan 8.290 nan 0.000 0.445 128 Y N 0.655 120.882 120.300 -0.120 0.000 2.568 128 Y HA 0.733 5.281 4.550 -0.003 0.000 0.327 128 Y C -0.183 175.620 175.900 -0.162 0.000 1.163 128 Y CA -0.921 57.086 58.100 -0.155 0.000 1.219 128 Y CB 1.555 39.884 38.460 -0.219 0.000 1.308 128 Y HN 0.284 nan 8.280 nan 0.000 0.503 129 V N 2.736 122.642 119.914 -0.013 0.000 2.577 129 V HA 0.353 4.471 4.120 -0.003 0.000 0.303 129 V C -0.783 175.240 176.094 -0.119 0.000 1.042 129 V CA -0.935 61.327 62.300 -0.063 0.000 0.872 129 V CB 1.768 33.554 31.823 -0.061 0.000 0.998 129 V HN 0.510 nan 8.190 nan 0.000 0.423 130 L N 5.374 126.531 121.223 -0.109 0.000 2.295 130 L HA 0.646 4.984 4.340 -0.003 0.000 0.285 130 L C -0.803 176.074 176.870 0.011 0.000 1.035 130 L CA -0.517 54.243 54.840 -0.135 0.000 0.806 130 L CB 1.610 43.611 42.059 -0.096 0.000 1.214 130 L HN 0.492 nan 8.230 nan 0.000 0.426 131 L N 2.880 124.132 121.223 0.048 0.000 2.409 131 L HA 0.477 4.816 4.340 -0.003 0.000 0.272 131 L C -0.911 176.130 176.870 0.286 0.000 0.980 131 L CA -0.224 54.713 54.840 0.162 0.000 0.826 131 L CB 1.829 43.989 42.059 0.168 0.000 1.268 131 L HN 0.436 nan 8.230 nan 0.000 0.407 132 D N 3.745 124.299 120.400 0.256 0.000 2.399 132 D HA 0.220 4.858 4.640 -0.003 0.000 0.241 132 D C 1.087 177.422 176.300 0.058 0.000 1.133 132 D CA 0.187 54.319 54.000 0.220 0.000 0.890 132 D CB 1.061 41.969 40.800 0.180 0.000 1.201 132 D HN 0.557 nan 8.370 nan 0.000 0.432 133 L N 0.804 121.944 121.223 -0.138 0.000 2.375 133 L HA 0.035 4.374 4.340 -0.003 0.000 0.215 133 L C 1.172 177.879 176.870 -0.271 0.000 1.108 133 L CA 0.198 54.784 54.840 -0.424 0.000 0.830 133 L CB -0.301 41.099 42.059 -1.097 0.000 0.959 133 L HN 0.380 nan 8.230 nan 0.000 0.457 134 S N 0.369 116.021 115.700 -0.081 0.000 2.634 134 S HA 0.364 4.832 4.470 -0.003 0.000 0.261 134 S C -0.209 174.423 174.600 0.053 0.000 1.271 134 S CA -0.744 57.555 58.200 0.164 0.000 0.985 134 S CB 1.309 64.662 63.200 0.255 0.000 0.968 134 S HN 0.312 nan 8.310 nan 0.000 0.568 135 E N -1.232 119.000 120.200 0.053 0.000 2.410 135 E HA 0.538 4.886 4.350 -0.003 0.000 0.269 135 E C -2.753 173.869 176.600 0.036 0.000 0.937 135 E CA -2.138 54.216 56.400 -0.076 0.000 0.793 135 E CB 0.555 30.107 29.700 -0.246 0.000 1.314 135 E HN 0.226 nan 8.360 nan 0.000 0.447 136 P HA -0.144 nan 4.420 nan 0.000 0.217 136 P C -0.087 177.275 177.300 0.102 0.000 1.148 136 P CA 1.249 64.395 63.100 0.077 0.000 0.828 136 P CB 0.110 31.863 31.700 0.089 0.000 0.783 137 D N -1.483 118.996 120.400 0.132 0.000 2.349 137 D HA 0.170 4.809 4.640 -0.003 0.000 0.214 137 D C 0.512 176.915 176.300 0.172 0.000 1.063 137 D CA 0.332 54.415 54.000 0.139 0.000 0.847 137 D CB 0.468 41.353 40.800 0.141 0.000 0.933 137 D HN 0.268 nan 8.370 nan 0.000 0.513 138 I N 1.225 121.897 120.570 0.170 0.000 2.641 138 I HA 0.117 4.285 4.170 -0.003 0.000 0.275 138 I C -0.503 175.741 176.117 0.211 0.000 1.129 138 I CA -0.359 61.052 61.300 0.185 0.000 1.094 138 I CB 1.142 39.213 38.000 0.118 0.000 1.232 138 I HN -0.219 nan 8.210 nan 0.000 0.503 139 S N 4.423 120.252 115.700 0.215 0.000 2.638 139 S HA 0.656 5.124 4.470 -0.003 0.000 0.274 139 S C -0.588 174.150 174.600 0.230 0.000 1.157 139 S CA -0.924 57.430 58.200 0.256 0.000 0.826 139 S CB 1.732 65.058 63.200 0.210 0.000 1.139 139 S HN 0.295 nan 8.310 nan 0.000 0.474 140 I N 2.664 123.390 120.570 0.260 0.000 2.598 140 I HA 0.134 4.302 4.170 -0.003 0.000 0.284 140 I C 0.374 176.575 176.117 0.140 0.000 1.140 140 I CA -0.131 61.297 61.300 0.214 0.000 1.420 140 I CB 0.197 38.349 38.000 0.253 0.000 1.387 140 I HN 0.605 nan 8.210 nan 0.000 0.553 141 N N 6.735 125.487 118.700 0.086 0.000 2.415 141 N HA 0.072 4.810 4.740 -0.003 0.000 0.246 141 N C 1.164 176.690 175.510 0.027 0.000 1.078 141 N CA -0.363 52.724 53.050 0.061 0.000 0.942 141 N CB 0.685 39.207 38.487 0.058 0.000 1.140 141 N HN 0.540 nan 8.380 nan 0.000 0.501 142 R N 2.698 123.219 120.500 0.034 0.000 2.193 142 R HA 0.003 4.341 4.340 -0.003 0.000 0.229 142 R C 0.175 176.480 176.300 0.007 0.000 1.110 142 R CA 1.027 57.128 56.100 0.002 0.000 0.988 142 R CB 0.046 30.342 30.300 -0.007 0.000 0.871 142 R HN 0.368 nan 8.270 nan 0.000 0.458 143 E N 0.690 120.910 120.200 0.034 0.000 2.435 143 E HA -0.028 4.321 4.350 -0.003 0.000 0.195 143 E C -0.212 176.433 176.600 0.074 0.000 1.029 143 E CA 0.396 56.831 56.400 0.060 0.000 0.865 143 E CB 0.145 29.871 29.700 0.044 0.000 0.833 143 E HN 0.334 nan 8.360 nan 0.000 0.510 144 N N 0.312 119.036 118.700 0.039 0.000 3.029 144 N HA 0.069 4.807 4.740 -0.003 0.000 0.198 144 N C -2.988 172.458 175.510 -0.106 0.000 1.444 144 N CA -1.030 52.011 53.050 -0.016 0.000 0.784 144 N CB 0.761 39.236 38.487 -0.020 0.000 1.539 144 N HN -0.215 nan 8.380 nan 0.000 0.582 145 P HA 0.290 nan 4.420 nan 0.000 0.275 145 P C -0.758 176.050 177.300 -0.820 0.000 1.227 145 P CA 0.073 62.878 63.100 -0.493 0.000 0.781 145 P CB 1.122 32.441 31.700 -0.634 0.000 0.906 146 S N 1.663 117.065 115.700 -0.497 0.000 2.556 146 S HA 0.494 4.962 4.470 -0.003 0.000 0.271 146 S C -1.704 173.042 174.600 0.243 0.000 1.135 146 S CA -0.886 57.211 58.200 -0.172 0.000 0.858 146 S CB 1.754 64.948 63.200 -0.010 0.000 1.114 146 S HN 0.676 nan 8.310 nan 0.000 0.468 147 W N 3.478 124.929 121.300 0.252 0.000 2.336 147 W HA 0.473 5.130 4.660 -0.006 0.000 0.315 147 W C -1.639 174.911 176.519 0.052 0.000 1.016 147 W CA -0.475 56.950 57.345 0.133 0.000 1.318 147 W CB 0.963 30.497 29.460 0.125 0.000 1.247 147 W HN 1.048 nan 8.180 nan 0.000 0.414 148 D N 1.229 121.340 120.400 -0.483 0.000 2.566 148 D HA 0.286 4.925 4.640 -0.003 0.000 0.254 148 D C 0.904 176.960 176.300 -0.407 0.000 1.090 148 D CA -0.627 53.171 54.000 -0.336 0.000 1.034 148 D CB 1.276 42.032 40.800 -0.073 0.000 1.434 148 D HN 0.063 nan 8.370 nan 0.000 0.509 149 V N -1.639 118.175 119.914 -0.167 0.000 2.490 149 V HA -0.168 3.950 4.120 -0.003 0.000 0.250 149 V C 2.070 178.138 176.094 -0.044 0.000 1.061 149 V CA 2.119 64.371 62.300 -0.080 0.000 1.064 149 V CB -1.275 30.547 31.823 -0.001 0.000 0.670 149 V HN 0.758 nan 8.190 nan 0.000 0.461 150 H N 0.854 119.863 119.070 -0.102 0.000 2.333 150 H HA 0.072 4.626 4.556 -0.003 0.000 0.302 150 H C 1.943 177.233 175.328 -0.064 0.000 1.075 150 H CA 2.341 58.361 56.048 -0.047 0.000 1.348 150 H CB -0.225 29.544 29.762 0.011 0.000 1.393 150 H HN 0.466 nan 8.280 nan 0.000 0.509 151 I N -0.621 119.846 120.570 -0.171 0.000 2.252 151 I HA -0.213 3.955 4.170 -0.003 0.000 0.245 151 I C 1.983 177.903 176.117 -0.328 0.000 1.102 151 I CA 0.823 61.982 61.300 -0.235 0.000 1.385 151 I CB -0.363 37.551 38.000 -0.143 0.000 1.064 151 I HN 0.209 nan 8.210 nan 0.000 0.414 152 F N 2.109 121.619 119.950 -0.733 0.000 2.134 152 F HA -0.228 4.298 4.527 -0.003 0.000 0.299 152 F C 2.520 178.172 175.800 -0.247 0.000 1.097 152 F CA 1.906 59.566 58.000 -0.567 0.000 1.264 152 F CB -0.616 37.970 39.000 -0.689 0.000 1.001 152 F HN 0.147 nan 8.300 nan 0.000 0.479 153 E N 0.032 120.078 120.200 -0.256 0.000 2.085 153 E HA -0.338 4.011 4.350 -0.003 0.000 0.194 153 E C 2.413 178.918 176.600 -0.158 0.000 0.994 153 E CA 1.452 57.693 56.400 -0.265 0.000 0.801 153 E CB -0.238 29.368 29.700 -0.157 0.000 0.743 153 E HN 0.260 nan 8.360 nan 0.000 0.453 154 R N -0.145 120.297 120.500 -0.097 0.000 2.083 154 R HA -0.200 4.138 4.340 -0.003 0.000 0.237 154 R C 2.102 178.505 176.300 0.171 0.000 1.137 154 R CA 1.993 58.111 56.100 0.031 0.000 0.951 154 R CB -1.056 29.278 30.300 0.056 0.000 0.851 154 R HN 0.279 nan 8.270 nan 0.000 0.434 155 Y N 1.040 121.332 120.300 -0.012 0.000 2.145 155 Y HA -0.115 4.434 4.550 -0.002 0.000 0.286 155 Y C 2.071 177.886 175.900 -0.142 0.000 1.145 155 Y CA 1.496 59.605 58.100 0.014 0.000 1.148 155 Y CB -0.476 38.127 38.460 0.239 0.000 0.981 155 Y HN 0.140 nan 8.280 nan 0.000 0.507 156 K N -0.548 119.763 120.400 -0.148 0.000 2.097 156 K HA -0.136 4.182 4.320 -0.003 0.000 0.206 156 K C 2.275 178.777 176.600 -0.163 0.000 1.049 156 K CA 1.560 57.576 56.287 -0.452 0.000 0.933 156 K CB -0.303 31.630 32.500 -0.944 0.000 0.717 156 K HN 0.114 nan 8.250 nan 0.000 0.442 157 S N 0.700 116.344 115.700 -0.093 0.000 2.382 157 S HA -0.100 4.368 4.470 -0.003 0.000 0.228 157 S C 2.098 176.705 174.600 0.011 0.000 1.027 157 S CA 1.038 59.233 58.200 -0.008 0.000 0.991 157 S CB -0.119 63.090 63.200 0.015 0.000 0.823 157 S HN 0.052 nan 8.310 nan 0.000 0.469 158 V N 1.937 121.835 119.914 -0.027 0.000 2.307 158 V HA -0.130 3.988 4.120 -0.003 0.000 0.245 158 V C 2.046 178.068 176.094 -0.120 0.000 1.045 158 V CA 1.432 63.695 62.300 -0.061 0.000 1.024 158 V CB -0.614 31.142 31.823 -0.112 0.000 0.651 158 V HN 0.436 nan 8.190 nan 0.000 0.449 159 I N 0.292 120.735 120.570 -0.212 0.000 2.208 159 I HA -0.267 3.901 4.170 -0.003 0.000 0.245 159 I C 2.216 178.299 176.117 -0.056 0.000 1.097 159 I CA 1.706 62.877 61.300 -0.216 0.000 1.363 159 I CB -0.458 37.504 38.000 -0.063 0.000 1.051 159 I HN 0.333 nan 8.210 nan 0.000 0.413 160 D N 0.757 121.203 120.400 0.077 0.000 2.224 160 D HA -0.075 4.563 4.640 -0.003 0.000 0.205 160 D C 2.192 178.523 176.300 0.051 0.000 0.965 160 D CA 1.318 55.402 54.000 0.140 0.000 0.852 160 D CB -0.029 40.910 40.800 0.231 0.000 0.947 160 D HN 0.359 nan 8.370 nan 0.000 0.494 161 A N 0.078 122.931 122.820 0.054 0.000 2.016 161 A HA -0.033 4.285 4.320 -0.003 0.000 0.217 161 A C 1.863 179.503 177.584 0.093 0.000 1.162 161 A CA 0.949 53.044 52.037 0.097 0.000 0.662 161 A CB 0.012 19.092 19.000 0.133 0.000 0.812 161 A HN 0.069 nan 8.150 nan 0.000 0.450 162 M N -1.215 118.424 119.600 0.065 0.000 2.292 162 M HA 0.218 4.697 4.480 -0.003 0.000 0.286 162 M C 1.303 177.650 176.300 0.078 0.000 1.002 162 M CA 0.429 55.856 55.300 0.212 0.000 1.029 162 M CB -0.356 32.412 32.600 0.280 0.000 1.537 162 M HN 0.223 nan 8.290 nan 0.000 0.543 163 S N 1.022 116.625 115.700 -0.162 0.000 2.527 163 S HA -0.028 4.441 4.470 -0.003 0.000 0.222 163 S C 1.880 176.301 174.600 -0.298 0.000 0.985 163 S CA 1.008 59.064 58.200 -0.240 0.000 0.921 163 S CB -0.101 62.743 63.200 -0.593 0.000 0.772 163 S HN 0.611 nan 8.310 nan 0.000 0.529 164 S N 0.782 116.195 115.700 -0.479 0.000 2.507 164 S HA 0.077 4.545 4.470 -0.003 0.000 0.235 164 S C 0.157 174.379 174.600 -0.629 0.000 0.988 164 S CA 0.192 58.072 58.200 -0.532 0.000 0.944 164 S CB -0.515 62.302 63.200 -0.637 0.000 0.762 164 S HN 0.260 nan 8.310 nan 0.000 0.526 165 F N 2.510 122.323 119.950 -0.227 0.000 2.404 165 F HA 0.455 4.980 4.527 -0.003 0.000 0.358 165 F C -1.731 173.913 175.800 -0.259 0.000 1.120 165 F CA -2.749 55.037 58.000 -0.356 0.000 1.144 165 F CB 0.925 39.829 39.000 -0.160 0.000 1.133 165 F HN -0.048 nan 8.300 nan 0.000 0.495 166 P HA -0.151 nan 4.420 nan 0.000 0.221 166 P C 0.753 178.062 177.300 0.015 0.000 1.145 166 P CA 1.192 64.264 63.100 -0.047 0.000 0.795 166 P CB 0.098 31.780 31.700 -0.029 0.000 0.775 167 N N -0.938 117.774 118.700 0.021 0.000 2.268 167 N HA -0.013 4.725 4.740 -0.003 0.000 0.204 167 N C 0.144 175.653 175.510 -0.002 0.000 1.124 167 N CA -0.045 52.933 53.050 -0.120 0.000 0.838 167 N CB -0.431 37.821 38.487 -0.392 0.000 0.994 167 N HN 0.065 nan 8.380 nan 0.000 0.489 168 L N 2.077 123.304 121.223 0.007 0.000 2.433 168 L HA 0.136 4.474 4.340 -0.003 0.000 0.284 168 L C 1.103 177.864 176.870 -0.181 0.000 1.120 168 L CA -0.096 54.688 54.840 -0.092 0.000 0.879 168 L CB 0.297 42.296 42.059 -0.100 0.000 1.232 168 L HN 0.115 nan 8.230 nan 0.000 0.454 169 L N 5.356 126.448 121.223 -0.218 0.000 2.044 169 L HA 0.299 4.637 4.340 -0.003 0.000 0.205 169 L C 0.840 177.462 176.870 -0.414 0.000 1.075 169 L CA 1.494 56.110 54.840 -0.373 0.000 0.747 169 L CB -0.156 41.584 42.059 -0.532 0.000 0.903 169 L HN 0.688 nan 8.230 nan 0.000 0.435 170 G N -3.402 105.133 108.800 -0.441 0.000 2.547 170 G HA2 0.381 4.339 3.960 -0.003 0.000 0.291 170 G HA3 0.381 4.339 3.960 -0.003 0.000 0.291 170 G C -2.107 172.614 174.900 -0.298 0.000 1.471 170 G CA -0.602 44.322 45.100 -0.294 0.000 0.798 170 G HN -0.109 nan 8.290 nan 0.000 0.504 171 Y N -0.429 119.961 120.300 0.149 0.000 2.360 171 Y HA 0.672 5.221 4.550 -0.003 0.000 0.337 171 Y C -0.260 175.652 175.900 0.021 0.000 1.039 171 Y CA -1.007 57.124 58.100 0.052 0.000 1.109 171 Y CB 1.750 40.242 38.460 0.054 0.000 1.201 171 Y HN 0.359 nan 8.280 nan 0.000 0.458 172 F N 1.124 121.265 119.950 0.318 0.000 2.411 172 F HA 0.456 4.981 4.527 -0.003 0.000 0.350 172 F C 0.938 176.783 175.800 0.075 0.000 1.114 172 F CA -0.596 57.507 58.000 0.172 0.000 1.135 172 F CB 1.472 40.544 39.000 0.119 0.000 1.120 172 F HN 0.698 nan 8.300 nan 0.000 0.495 173 A N 2.711 125.711 122.820 0.301 0.000 2.251 173 A HA 0.561 4.880 4.320 -0.003 0.000 0.209 173 A C 0.910 178.736 177.584 0.404 0.000 1.187 173 A CA 0.730 52.929 52.037 0.270 0.000 0.823 173 A CB -0.559 18.615 19.000 0.290 0.000 0.846 173 A HN 0.861 nan 8.150 nan 0.000 0.486 174 G N -0.927 108.125 108.800 0.421 0.000 2.632 174 G HA2 0.417 4.375 3.960 -0.003 0.000 0.292 174 G HA3 0.417 4.375 3.960 -0.003 0.000 0.292 174 G C -1.968 172.972 174.900 0.067 0.000 1.465 174 G CA -0.557 44.798 45.100 0.425 0.000 0.824 174 G HN 0.162 nan 8.290 nan 0.000 0.509 175 N N 0.331 119.022 118.700 -0.016 0.000 2.577 175 N HA 0.319 5.057 4.740 -0.003 0.000 0.275 175 N C 0.320 175.722 175.510 -0.180 0.000 1.091 175 N CA -0.208 52.666 53.050 -0.294 0.000 0.843 175 N CB 0.774 39.158 38.487 -0.173 0.000 1.295 175 N HN 0.884 nan 8.380 nan 0.000 0.530 176 Q N 0.546 120.173 119.800 -0.288 0.000 2.443 176 Q HA -0.206 4.132 4.340 -0.003 0.000 0.337 176 Q C -0.774 175.287 176.000 0.102 0.000 1.401 176 Q CA 0.745 56.518 55.803 -0.049 0.000 0.943 176 Q CB -2.353 26.331 28.738 -0.089 0.000 1.177 176 Q HN 0.319 nan 8.270 nan 0.000 0.394 177 V N 0.146 120.224 119.914 0.274 0.000 2.256 177 V HA -0.079 4.039 4.120 -0.003 0.000 0.240 177 V C 1.379 177.553 176.094 0.133 0.000 1.036 177 V CA 1.938 64.370 62.300 0.219 0.000 1.008 177 V CB -0.157 31.843 31.823 0.296 0.000 0.648 177 V HN 0.662 nan 8.190 nan 0.000 0.453 178 T N 2.797 117.449 114.554 0.163 0.000 2.902 178 T HA 0.084 4.432 4.350 -0.003 0.000 0.301 178 T C 0.848 175.615 174.700 0.113 0.000 1.012 178 T CA 0.723 62.866 62.100 0.072 0.000 1.151 178 T CB 0.160 69.090 68.868 0.103 0.000 0.946 178 T HN 0.730 nan 8.240 nan 0.000 0.542 179 N N 1.140 119.867 118.700 0.044 0.000 2.113 179 N HA 0.119 4.858 4.740 -0.003 0.000 0.223 179 N C -0.546 175.000 175.510 0.060 0.000 1.310 179 N CA -0.287 52.797 53.050 0.057 0.000 0.896 179 N CB 0.691 39.193 38.487 0.025 0.000 1.097 179 N HN 0.668 nan 8.380 nan 0.000 0.507 180 D N -2.065 118.358 120.400 0.038 0.000 2.768 180 D HA 0.099 4.738 4.640 -0.003 0.000 0.327 180 D C 0.486 176.819 176.300 0.055 0.000 1.302 180 D CA -0.612 53.434 54.000 0.076 0.000 0.897 180 D CB -0.132 40.703 40.800 0.058 0.000 1.420 180 D HN 0.100 nan 8.370 nan 0.000 0.494 181 H N -2.713 116.384 119.070 0.045 0.000 2.559 181 H HA 0.116 4.671 4.556 -0.002 0.000 0.273 181 H C 1.174 176.502 175.328 -0.000 0.000 1.000 181 H CA 1.370 57.448 56.048 0.051 0.000 1.195 181 H CB -0.242 29.566 29.762 0.077 0.000 1.368 181 H HN 0.415 nan 8.280 nan 0.000 0.592 182 T N -1.947 112.320 114.554 -0.479 0.000 3.081 182 T HA -0.023 4.325 4.350 -0.003 0.000 0.250 182 T C 0.672 175.191 174.700 -0.301 0.000 1.100 182 T CA 0.217 62.102 62.100 -0.360 0.000 1.038 182 T CB -0.206 68.468 68.868 -0.323 0.000 0.962 182 T HN 0.633 nan 8.240 nan 0.000 0.516 183 N N 0.171 118.579 118.700 -0.487 0.000 2.466 183 N HA 0.090 4.828 4.740 -0.003 0.000 0.272 183 N C 0.973 175.908 175.510 -0.960 0.000 1.455 183 N CA 0.218 52.677 53.050 -0.985 0.000 0.875 183 N CB -0.149 38.024 38.487 -0.523 0.000 1.372 183 N HN 0.317 nan 8.380 nan 0.000 0.492 184 T N -2.108 111.995 114.554 -0.752 0.000 2.881 184 T HA -0.158 4.190 4.350 -0.003 0.000 0.270 184 T C 1.319 175.595 174.700 -0.706 0.000 1.068 184 T CA 0.793 62.477 62.100 -0.692 0.000 1.131 184 T CB -0.844 67.490 68.868 -0.890 0.000 0.871 184 T HN 0.292 nan 8.240 nan 0.000 0.479 185 F N 1.442 121.208 119.950 -0.306 0.000 2.641 185 F HA 0.583 5.116 4.527 0.011 0.000 0.298 185 F C 2.253 178.101 175.800 0.080 0.000 1.146 185 F CA -0.587 57.312 58.000 -0.168 0.000 1.464 185 F CB -1.104 37.843 39.000 -0.087 0.000 1.101 185 F HN 0.253 nan 8.300 nan 0.000 0.585 186 A N 0.112 122.885 122.820 -0.079 0.000 2.066 186 A HA -0.045 4.273 4.320 -0.003 0.000 0.218 186 A C 2.332 180.079 177.584 0.272 0.000 1.157 186 A CA 1.260 53.409 52.037 0.186 0.000 0.670 186 A CB -0.964 18.035 19.000 -0.002 0.000 0.804 186 A HN 0.384 nan 8.150 nan 0.000 0.453 187 S N 0.613 116.337 115.700 0.039 0.000 2.382 187 S HA -0.074 4.394 4.470 -0.003 0.000 0.228 187 S C -0.460 174.192 174.600 0.087 0.000 1.027 187 S CA 1.614 59.838 58.200 0.041 0.000 0.991 187 S CB -0.990 62.119 63.200 -0.151 0.000 0.823 187 S HN 0.479 nan 8.310 nan 0.000 0.469 188 P HA -0.054 nan 4.420 nan 0.000 0.218 188 P C 0.853 178.022 177.300 -0.218 0.000 1.148 188 P CA 0.982 64.051 63.100 -0.052 0.000 0.822 188 P CB -0.142 31.450 31.700 -0.179 0.000 0.784 189 F N -1.097 118.859 119.950 0.009 0.000 2.186 189 F HA -0.138 4.385 4.527 -0.005 0.000 0.299 189 F C 2.296 177.973 175.800 -0.205 0.000 1.090 189 F CA 0.996 58.973 58.000 -0.039 0.000 1.307 189 F CB -1.472 37.588 39.000 0.101 0.000 1.019 189 F HN -0.266 nan 8.300 nan 0.000 0.489 190 V N 0.123 120.094 119.914 0.095 0.000 2.358 190 V HA -0.257 3.862 4.120 -0.003 0.000 0.246 190 V C 2.223 178.284 176.094 -0.056 0.000 1.047 190 V CA 1.684 64.012 62.300 0.047 0.000 1.035 190 V CB -0.638 31.319 31.823 0.223 0.000 0.658 190 V HN 0.275 nan 8.190 nan 0.000 0.452 191 K N 0.446 120.793 120.400 -0.089 0.000 2.097 191 K HA -0.113 4.205 4.320 -0.003 0.000 0.206 191 K C 2.349 178.789 176.600 -0.266 0.000 1.049 191 K CA 1.405 57.587 56.287 -0.175 0.000 0.933 191 K CB -0.431 31.879 32.500 -0.316 0.000 0.717 191 K HN 0.466 nan 8.250 nan 0.000 0.442 192 A N 1.732 124.322 122.820 -0.384 0.000 1.908 192 A HA -0.181 4.138 4.320 -0.003 0.000 0.218 192 A C 2.400 179.513 177.584 -0.784 0.000 1.181 192 A CA 1.997 53.725 52.037 -0.515 0.000 0.627 192 A CB -0.710 17.962 19.000 -0.547 0.000 0.818 192 A HN 0.348 nan 8.150 nan 0.000 0.445 193 A N -0.133 121.962 122.820 -1.208 0.000 1.902 193 A HA -0.103 4.216 4.320 -0.003 0.000 0.217 193 A C 2.133 179.533 177.584 -0.306 0.000 1.181 193 A CA 1.561 52.846 52.037 -1.254 0.000 0.623 193 A CB -0.616 17.656 19.000 -1.213 0.000 0.818 193 A HN 0.513 nan 8.150 nan 0.000 0.443 194 I N -0.973 119.504 120.570 -0.155 0.000 2.179 194 I HA -0.283 3.886 4.170 -0.003 0.000 0.242 194 I C 2.735 178.860 176.117 0.013 0.000 1.088 194 I CA 1.802 63.109 61.300 0.013 0.000 1.357 194 I CB -0.355 37.676 38.000 0.052 0.000 1.051 194 I HN 0.401 nan 8.210 nan 0.000 0.409 195 R N 1.000 121.464 120.500 -0.061 0.000 2.080 195 R HA -0.227 4.112 4.340 -0.003 0.000 0.236 195 R C 1.821 178.144 176.300 0.038 0.000 1.137 195 R CA 2.334 58.420 56.100 -0.025 0.000 0.943 195 R CB -0.268 29.983 30.300 -0.080 0.000 0.846 195 R HN 0.325 nan 8.270 nan 0.000 0.431 196 D N 0.020 120.417 120.400 -0.006 0.000 2.149 196 D HA -0.065 4.574 4.640 -0.003 0.000 0.201 196 D C 1.732 178.229 176.300 0.329 0.000 0.972 196 D CA 1.308 55.344 54.000 0.060 0.000 0.835 196 D CB -0.202 40.448 40.800 -0.250 0.000 0.966 196 D HN 0.402 nan 8.370 nan 0.000 0.476 197 A N 1.274 124.302 122.820 0.346 0.000 1.898 197 A HA -0.198 4.120 4.320 -0.003 0.000 0.216 197 A C 2.072 179.877 177.584 0.368 0.000 1.181 197 A CA 1.393 53.694 52.037 0.439 0.000 0.620 197 A CB -0.361 18.865 19.000 0.376 0.000 0.819 197 A HN 0.121 nan 8.150 nan 0.000 0.442 198 K N -0.520 120.038 120.400 0.263 0.000 2.063 198 K HA -0.196 4.122 4.320 -0.003 0.000 0.208 198 K C 2.139 178.889 176.600 0.251 0.000 1.048 198 K CA 1.621 58.045 56.287 0.228 0.000 0.928 198 K CB -0.136 32.458 32.500 0.156 0.000 0.713 198 K HN 0.720 nan 8.250 nan 0.000 0.442 199 E N 0.082 120.442 120.200 0.267 0.000 2.072 199 E HA -0.226 4.122 4.350 -0.003 0.000 0.191 199 E C 1.932 178.760 176.600 0.380 0.000 0.985 199 E CA 0.929 57.510 56.400 0.303 0.000 0.801 199 E CB -0.119 29.728 29.700 0.245 0.000 0.750 199 E HN 0.313 nan 8.360 nan 0.000 0.452 200 Y N 1.183 121.653 120.300 0.283 0.000 2.128 200 Y HA -0.217 4.332 4.550 -0.002 0.000 0.284 200 Y C 1.972 178.020 175.900 0.245 0.000 1.154 200 Y CA 1.951 60.206 58.100 0.257 0.000 1.149 200 Y CB -0.193 38.437 38.460 0.283 0.000 0.976 200 Y HN 0.051 nan 8.280 nan 0.000 0.505 201 I N -0.936 119.824 120.570 0.316 0.000 2.226 201 I HA -0.359 3.810 4.170 -0.003 0.000 0.245 201 I C 2.461 178.660 176.117 0.136 0.000 1.100 201 I CA 1.597 63.034 61.300 0.227 0.000 1.374 201 I CB -0.565 37.609 38.000 0.289 0.000 1.057 201 I HN 0.123 nan 8.210 nan 0.000 0.413 202 S N -0.413 115.382 115.700 0.157 0.000 2.370 202 S HA -0.252 4.216 4.470 -0.003 0.000 0.226 202 S C 1.902 176.499 174.600 -0.004 0.000 1.033 202 S CA 1.524 59.773 58.200 0.082 0.000 1.011 202 S CB -0.450 62.811 63.200 0.101 0.000 0.852 202 S HN 0.497 nan 8.310 nan 0.000 0.457 203 H N 1.343 120.395 119.070 -0.030 0.000 2.502 203 H HA 0.181 4.736 4.556 -0.003 0.000 0.283 203 H C 1.521 176.755 175.328 -0.157 0.000 1.015 203 H CA 0.692 56.696 56.048 -0.074 0.000 1.298 203 H CB -0.030 29.700 29.762 -0.053 0.000 1.411 203 H HN 0.369 nan 8.280 nan 0.000 0.556 204 S N -0.287 115.336 115.700 -0.127 0.000 2.641 204 S HA -0.044 4.424 4.470 -0.003 0.000 0.261 204 S C 1.188 175.651 174.600 -0.229 0.000 1.257 204 S CA -0.438 57.598 58.200 -0.273 0.000 0.983 204 S CB 0.888 63.878 63.200 -0.350 0.000 0.990 204 S HN 0.351 nan 8.310 nan 0.000 0.572 205 N N -0.048 118.438 118.700 -0.357 0.000 2.314 205 N HA 0.085 4.823 4.740 -0.003 0.000 0.200 205 N C -0.322 175.069 175.510 -0.198 0.000 1.135 205 N CA -0.088 52.816 53.050 -0.245 0.000 0.835 205 N CB -0.291 38.063 38.487 -0.222 0.000 0.989 205 N HN 0.568 nan 8.380 nan 0.000 0.478 206 H N 0.229 119.275 119.070 -0.039 0.000 2.547 206 H HA 0.148 4.702 4.556 -0.003 0.000 0.362 206 H C 0.273 175.596 175.328 -0.008 0.000 1.181 206 H CA -0.425 55.610 56.048 -0.022 0.000 1.376 206 H CB 0.594 30.364 29.762 0.013 0.000 1.488 206 H HN 0.126 nan 8.280 nan 0.000 0.583 207 R N 1.234 121.812 120.500 0.130 0.000 2.619 207 R HA -0.078 4.261 4.340 -0.003 0.000 0.268 207 R C -0.256 176.108 176.300 0.107 0.000 0.990 207 R CA -0.109 56.036 56.100 0.076 0.000 1.092 207 R CB 0.371 30.690 30.300 0.032 0.000 0.935 207 R HN 0.365 nan 8.270 nan 0.000 0.415 208 K N 5.840 126.292 120.400 0.086 0.000 2.278 208 K HA 0.138 4.457 4.320 -0.003 0.000 0.237 208 K C -0.143 176.527 176.600 0.116 0.000 1.229 208 K CA 0.017 56.370 56.287 0.110 0.000 1.155 208 K CB -0.431 32.121 32.500 0.087 0.000 1.590 208 K HN 0.497 nan 8.250 nan 0.000 0.290 209 I N 4.559 125.208 120.570 0.131 0.000 2.683 209 I HA -0.037 4.131 4.170 -0.003 0.000 0.286 209 I C -1.493 174.730 176.117 0.177 0.000 1.175 209 I CA -1.315 60.039 61.300 0.090 0.000 1.429 209 I CB 0.183 38.183 38.000 -0.001 0.000 1.371 209 I HN 0.152 nan 8.210 nan 0.000 0.569 210 P HA 0.136 nan 4.420 nan 0.000 0.272 210 P C -0.881 176.643 177.300 0.373 0.000 1.223 210 P CA -0.157 63.127 63.100 0.306 0.000 0.784 210 P CB 1.132 33.093 31.700 0.435 0.000 0.923 211 V N 1.553 121.597 119.914 0.217 0.000 2.444 211 V HA 0.678 4.797 4.120 -0.003 0.000 0.294 211 V C 0.770 176.685 176.094 -0.299 0.000 1.022 211 V CA -0.159 62.196 62.300 0.091 0.000 0.850 211 V CB 1.340 33.266 31.823 0.172 0.000 0.992 211 V HN 0.913 nan 8.190 nan 0.000 0.426 212 G N 2.689 111.040 108.800 -0.749 0.000 3.262 212 G HA2 0.688 4.646 3.960 -0.003 0.000 0.229 212 G HA3 0.688 4.646 3.960 -0.003 0.000 0.229 212 G C -2.107 172.732 174.900 -0.102 0.000 1.280 212 G CA -0.586 43.929 45.100 -0.975 0.000 0.951 212 G HN 0.498 nan 8.290 nan 0.000 0.589 213 Y N -0.409 119.847 120.300 -0.074 0.000 2.534 213 Y HA 0.681 5.229 4.550 -0.003 0.000 0.345 213 Y C -0.546 175.325 175.900 -0.048 0.000 1.031 213 Y CA -1.200 56.897 58.100 -0.006 0.000 1.022 213 Y CB 2.361 40.573 38.460 -0.413 0.000 1.292 213 Y HN 0.619 nan 8.280 nan 0.000 0.459 214 S N 3.242 118.306 115.700 -1.061 0.000 2.473 214 S HA 0.689 5.157 4.470 -0.003 0.000 0.307 214 S C -0.865 172.926 174.600 -1.348 0.000 1.094 214 S CA -0.222 57.306 58.200 -1.120 0.000 1.070 214 S CB 1.100 63.558 63.200 -1.236 0.000 1.019 214 S HN 0.845 nan 8.310 nan 0.000 0.480 215 T N 2.977 116.996 114.554 -0.892 0.000 2.926 215 T HA 0.519 4.867 4.350 -0.003 0.000 0.289 215 T C 0.081 174.619 174.700 -0.270 0.000 1.054 215 T CA -0.814 60.986 62.100 -0.499 0.000 1.015 215 T CB 0.772 69.509 68.868 -0.219 0.000 1.167 215 T HN 0.839 nan 8.240 nan 0.000 0.526 216 N N 1.219 119.859 118.700 -0.100 0.000 2.460 216 N HA 0.283 5.022 4.740 -0.003 0.000 0.296 216 N C -0.623 174.891 175.510 0.007 0.000 1.319 216 N CA -0.268 52.756 53.050 -0.045 0.000 0.945 216 N CB 0.032 38.515 38.487 -0.008 0.000 1.096 216 N HN 0.576 nan 8.380 nan 0.000 0.538 217 D N -1.685 118.739 120.400 0.040 0.000 2.945 217 D HA 0.154 4.793 4.640 -0.003 0.000 0.369 217 D C -1.620 174.727 176.300 0.079 0.000 1.294 217 D CA -0.419 53.618 54.000 0.061 0.000 0.778 217 D CB -0.488 40.331 40.800 0.032 0.000 1.188 217 D HN 0.512 nan 8.370 nan 0.000 0.479 218 D N -0.195 120.262 120.400 0.095 0.000 2.295 218 D HA 0.421 5.059 4.640 -0.003 0.000 0.248 218 D C 1.381 177.742 176.300 0.101 0.000 1.154 218 D CA -0.229 53.828 54.000 0.095 0.000 0.857 218 D CB 1.497 42.362 40.800 0.109 0.000 1.117 218 D HN 0.136 nan 8.370 nan 0.000 0.468 219 A N 4.506 127.375 122.820 0.081 0.000 1.917 219 A HA -0.228 4.090 4.320 -0.003 0.000 0.219 219 A C 2.051 179.676 177.584 0.069 0.000 1.182 219 A CA 1.441 53.521 52.037 0.071 0.000 0.633 219 A CB -0.622 18.409 19.000 0.052 0.000 0.819 219 A HN 0.782 nan 8.150 nan 0.000 0.448 220 M N -0.125 119.520 119.600 0.075 0.000 2.394 220 M HA -0.099 4.379 4.480 -0.003 0.000 0.264 220 M C 1.687 178.049 176.300 0.104 0.000 1.073 220 M CA 1.875 57.217 55.300 0.069 0.000 1.111 220 M CB -0.043 32.589 32.600 0.053 0.000 1.401 220 M HN 0.614 nan 8.290 nan 0.000 0.448 221 T N -2.975 111.664 114.554 0.143 0.000 2.985 221 T HA 0.123 4.471 4.350 -0.003 0.000 0.254 221 T C 1.530 176.317 174.700 0.146 0.000 1.021 221 T CA -0.121 62.096 62.100 0.195 0.000 0.957 221 T CB -0.241 68.805 68.868 0.295 0.000 1.047 221 T HN 0.529 nan 8.240 nan 0.000 0.511 222 R N 1.840 122.421 120.500 0.134 0.000 2.096 222 R HA -0.047 4.291 4.340 -0.003 0.000 0.235 222 R C 1.265 177.635 176.300 0.117 0.000 1.127 222 R CA 1.743 57.947 56.100 0.173 0.000 0.968 222 R CB -0.691 29.721 30.300 0.187 0.000 0.861 222 R HN 0.189 nan 8.270 nan 0.000 0.440 223 D N 0.769 121.173 120.400 0.006 0.000 2.103 223 D HA -0.085 4.553 4.640 -0.003 0.000 0.199 223 D C 1.537 177.742 176.300 -0.160 0.000 0.978 223 D CA 0.944 54.892 54.000 -0.087 0.000 0.829 223 D CB -0.391 40.346 40.800 -0.105 0.000 0.981 223 D HN 0.231 nan 8.370 nan 0.000 0.464 224 N N 0.574 119.095 118.700 -0.299 0.000 2.104 224 N HA -0.095 4.643 4.740 -0.003 0.000 0.190 224 N C 2.082 177.277 175.510 -0.524 0.000 1.024 224 N CA 0.441 53.067 53.050 -0.706 0.000 0.853 224 N CB -0.390 37.228 38.487 -1.449 0.000 1.008 224 N HN 0.229 nan 8.380 nan 0.000 0.424 225 L N 0.674 121.838 121.223 -0.098 0.000 2.017 225 L HA -0.117 4.221 4.340 -0.003 0.000 0.208 225 L C 2.418 179.590 176.870 0.504 0.000 1.073 225 L CA 1.240 56.332 54.840 0.420 0.000 0.745 225 L CB -0.470 41.951 42.059 0.603 0.000 0.894 225 L HN 0.109 nan 8.230 nan 0.000 0.432 226 A N -0.043 122.944 122.820 0.278 0.000 1.902 226 A HA -0.263 4.055 4.320 -0.003 0.000 0.217 226 A C 2.393 180.065 177.584 0.146 0.000 1.181 226 A CA 1.966 54.015 52.037 0.020 0.000 0.623 226 A CB -0.567 18.343 19.000 -0.151 0.000 0.818 226 A HN 0.364 nan 8.150 nan 0.000 0.443 227 R N -2.226 118.319 120.500 0.075 0.000 2.075 227 R HA -0.155 4.183 4.340 -0.003 0.000 0.232 227 R C 2.050 178.387 176.300 0.061 0.000 1.126 227 R CA 1.673 57.798 56.100 0.041 0.000 0.963 227 R CB -0.532 29.735 30.300 -0.054 0.000 0.858 227 R HN 0.557 nan 8.270 nan 0.000 0.435 228 Y N 0.097 120.382 120.300 -0.025 0.000 2.165 228 Y HA -0.185 4.364 4.550 -0.001 0.000 0.286 228 Y C 1.297 177.115 175.900 -0.136 0.000 1.155 228 Y CA 1.693 59.768 58.100 -0.041 0.000 1.164 228 Y CB -0.263 38.252 38.460 0.093 0.000 0.978 228 Y HN 0.046 nan 8.280 nan 0.000 0.513 229 F N -0.961 119.023 119.950 0.057 0.000 2.771 229 F HA -0.012 4.514 4.527 -0.003 0.000 0.299 229 F C 1.756 177.497 175.800 -0.097 0.000 1.177 229 F CA 0.923 58.913 58.000 -0.018 0.000 1.450 229 F CB 0.025 39.152 39.000 0.211 0.000 1.114 229 F HN 0.051 nan 8.300 nan 0.000 0.587 230 V N -3.583 116.307 119.914 -0.038 0.000 3.346 230 V HA 0.255 4.373 4.120 -0.003 0.000 0.309 230 V C 0.520 176.519 176.094 -0.159 0.000 1.457 230 V CA -0.811 61.410 62.300 -0.132 0.000 1.069 230 V CB -1.321 30.340 31.823 -0.269 0.000 0.944 230 V HN 0.195 nan 8.190 nan 0.000 0.449 231 c N 0.418 118.900 118.600 -0.197 0.000 2.382 231 c HA 0.949 5.517 4.570 -0.003 0.000 0.363 231 c C 1.433 175.412 174.090 -0.186 0.000 1.213 231 c CA 0.362 56.589 56.329 -0.171 0.000 2.363 231 c CB 0.222 42.652 42.510 -0.134 0.000 2.397 231 c HN 1.845 nan 8.230 nan 0.000 0.573 232 G N 2.406 111.133 108.800 -0.122 0.000 2.569 232 G HA2 -0.183 3.776 3.960 -0.003 0.000 0.259 232 G HA3 -0.183 3.776 3.960 -0.003 0.000 0.259 232 G C 0.009 174.849 174.900 -0.100 0.000 1.263 232 G CA 0.671 45.708 45.100 -0.106 0.000 0.928 232 G HN 0.856 nan 8.290 nan 0.000 0.572 233 D N -0.387 119.957 120.400 -0.094 0.000 2.350 233 D HA 0.274 4.913 4.640 -0.003 0.000 0.213 233 D C 0.769 177.022 176.300 -0.078 0.000 1.031 233 D CA 0.781 54.738 54.000 -0.072 0.000 0.861 233 D CB 0.794 41.562 40.800 -0.054 0.000 0.926 233 D HN 0.325 nan 8.370 nan 0.000 0.520 234 V N 1.200 121.045 119.914 -0.115 0.000 2.487 234 V HA 0.341 4.459 4.120 -0.003 0.000 0.298 234 V C -0.189 175.830 176.094 -0.125 0.000 1.028 234 V CA -0.683 61.550 62.300 -0.111 0.000 0.860 234 V CB 2.289 34.029 31.823 -0.140 0.000 0.991 234 V HN -0.184 nan 8.190 nan 0.000 0.427 235 K N 2.851 123.212 120.400 -0.065 0.000 2.422 235 K HA 0.798 5.116 4.320 -0.003 0.000 0.251 235 K C -0.326 176.293 176.600 0.031 0.000 0.933 235 K CA -0.618 55.647 56.287 -0.036 0.000 0.798 235 K CB 2.504 34.974 32.500 -0.049 0.000 1.238 235 K HN 0.788 nan 8.250 nan 0.000 0.428 236 A N 1.479 124.370 122.820 0.117 0.000 2.520 236 A HA -0.018 4.300 4.320 -0.003 0.000 0.235 236 A C 0.213 177.823 177.584 0.044 0.000 1.065 236 A CA 0.203 52.309 52.037 0.115 0.000 0.764 236 A CB 0.047 19.200 19.000 0.254 0.000 1.002 236 A HN 0.806 nan 8.150 nan 0.000 0.502 237 D N -0.188 120.192 120.400 -0.034 0.000 2.289 237 D HA 0.183 4.821 4.640 -0.003 0.000 0.207 237 D C 0.058 176.471 176.300 0.189 0.000 0.966 237 D CA 1.557 55.592 54.000 0.059 0.000 0.868 237 D CB -0.048 40.834 40.800 0.137 0.000 0.943 237 D HN 0.555 nan 8.370 nan 0.000 0.514 238 F N -2.099 117.986 119.950 0.225 0.000 2.713 238 F HA 0.529 5.055 4.527 -0.002 0.000 0.311 238 F C -1.760 174.283 175.800 0.405 0.000 1.141 238 F CA -1.679 56.494 58.000 0.289 0.000 0.939 238 F CB 1.078 40.305 39.000 0.378 0.000 1.325 238 F HN -0.297 nan 8.300 nan 0.000 0.453 239 Y N 1.044 121.598 120.300 0.423 0.000 2.331 239 Y HA 0.704 5.252 4.550 -0.004 0.000 0.326 239 Y C -0.368 175.427 175.900 -0.174 0.000 1.020 239 Y CA -1.113 57.096 58.100 0.182 0.000 1.136 239 Y CB 1.912 40.538 38.460 0.277 0.000 1.157 239 Y HN 1.058 nan 8.280 nan 0.000 0.444 240 G N 5.991 114.499 108.800 -0.487 0.000 2.371 240 G HA2 0.608 4.566 3.960 -0.003 0.000 0.326 240 G HA3 0.608 4.566 3.960 -0.003 0.000 0.326 240 G C -1.235 173.309 174.900 -0.594 0.000 1.127 240 G CA -0.698 43.935 45.100 -0.779 0.000 0.885 240 G HN 0.620 nan 8.290 nan 0.000 0.477 241 I N 1.645 122.003 120.570 -0.353 0.000 2.404 241 I HA 0.200 4.369 4.170 -0.003 0.000 0.293 241 I C -0.630 175.336 176.117 -0.252 0.000 0.992 241 I CA -1.116 60.014 61.300 -0.283 0.000 1.149 241 I CB 1.974 39.876 38.000 -0.163 0.000 1.315 241 I HN 0.266 nan 8.210 nan 0.000 0.446 242 N N 6.817 125.362 118.700 -0.258 0.000 2.415 242 N HA 0.213 4.952 4.740 -0.003 0.000 0.250 242 N C -0.709 174.607 175.510 -0.322 0.000 1.127 242 N CA -0.219 52.679 53.050 -0.253 0.000 0.945 242 N CB 0.975 39.385 38.487 -0.129 0.000 1.196 242 N HN 0.429 nan 8.380 nan 0.000 0.499 243 M N 3.536 122.769 119.600 -0.611 0.000 2.043 243 M HA 0.253 4.732 4.480 -0.003 0.000 0.322 243 M C -1.422 174.511 176.300 -0.611 0.000 0.962 243 M CA -0.535 54.365 55.300 -0.666 0.000 0.927 243 M CB 0.342 32.117 32.600 -1.374 0.000 1.466 243 M HN 0.329 nan 8.290 nan 0.000 0.412 244 Y N 1.656 121.905 120.300 -0.086 0.000 2.660 244 Y HA 0.333 4.882 4.550 -0.003 0.000 0.254 244 Y C 1.141 177.082 175.900 0.069 0.000 1.176 244 Y CA -0.157 57.960 58.100 0.028 0.000 1.195 244 Y CB 0.167 38.639 38.460 0.020 0.000 1.190 244 Y HN 0.651 nan 8.280 nan 0.000 0.535 245 E N -0.101 120.204 120.200 0.174 0.000 2.204 245 E HA -0.186 4.162 4.350 -0.003 0.000 0.194 245 E C 0.342 177.028 176.600 0.143 0.000 0.989 245 E CA 0.560 57.056 56.400 0.159 0.000 0.824 245 E CB 0.132 29.937 29.700 0.175 0.000 0.756 245 E HN 0.275 nan 8.360 nan 0.000 0.477 246 W N 1.602 122.863 121.300 -0.065 0.000 2.342 246 W HA 0.260 4.918 4.660 -0.003 0.000 0.310 246 W C -1.356 175.097 176.519 -0.110 0.000 1.128 246 W CA -1.062 56.153 57.345 -0.217 0.000 1.322 246 W CB 0.339 29.502 29.460 -0.495 0.000 1.251 246 W HN -0.154 nan 8.180 nan 0.000 0.439 247 c N 5.789 124.432 118.600 0.072 0.000 2.319 247 c HA 0.758 5.327 4.570 -0.003 0.000 0.323 247 c C 1.043 175.120 174.090 -0.020 0.000 1.277 247 c CA 0.536 56.901 56.329 0.059 0.000 1.517 247 c CB 0.500 43.017 42.510 0.013 0.000 2.206 247 c HN 1.031 nan 8.230 nan 0.000 0.486 248 G N 2.385 111.171 108.800 -0.025 0.000 2.528 248 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.262 248 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.262 248 G C -0.541 174.269 174.900 -0.150 0.000 1.200 248 G CA -0.025 44.977 45.100 -0.163 0.000 0.951 248 G HN 0.674 nan 8.290 nan 0.000 0.566 249 Y N 2.219 122.532 120.300 0.021 0.000 2.735 249 Y HA 0.587 5.136 4.550 -0.003 0.000 0.354 249 Y C 1.409 177.215 175.900 -0.157 0.000 1.288 249 Y CA 0.530 58.645 58.100 0.026 0.000 1.836 249 Y CB 0.240 38.711 38.460 0.017 0.000 1.920 249 Y HN 0.603 nan 8.280 nan 0.000 0.438 250 S N 0.510 115.984 115.700 -0.377 0.000 2.646 250 S HA 0.662 5.131 4.470 -0.003 0.000 0.273 250 S C 0.409 174.401 174.600 -1.012 0.000 1.168 250 S CA -0.122 57.527 58.200 -0.918 0.000 1.013 250 S CB 0.648 62.879 63.200 -1.615 0.000 1.098 250 S HN 0.547 nan 8.310 nan 0.000 0.544 251 T N -1.189 112.717 114.554 -1.079 0.000 2.883 251 T HA 0.401 4.749 4.350 -0.003 0.000 0.296 251 T C 0.363 174.752 174.700 -0.518 0.000 1.117 251 T CA -0.568 61.156 62.100 -0.626 0.000 1.006 251 T CB 0.606 69.355 68.868 -0.198 0.000 1.191 251 T HN 0.567 nan 8.240 nan 0.000 0.508 252 Y N 2.000 122.270 120.300 -0.050 0.000 2.102 252 Y HA -0.045 4.504 4.550 -0.003 0.000 0.280 252 Y C 2.346 178.286 175.900 0.067 0.000 1.178 252 Y CA 2.599 60.804 58.100 0.175 0.000 1.146 252 Y CB -0.961 37.639 38.460 0.233 0.000 0.968 252 Y HN 0.869 nan 8.280 nan 0.000 0.504 253 G N -1.604 107.171 108.800 -0.041 0.000 2.414 253 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.215 253 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.215 253 G C 1.644 176.454 174.900 -0.150 0.000 1.188 253 G CA 1.637 46.663 45.100 -0.124 0.000 0.783 253 G HN 0.505 nan 8.290 nan 0.000 0.537 254 T N -0.521 113.923 114.554 -0.184 0.000 3.023 254 T HA -0.043 4.305 4.350 -0.003 0.000 0.266 254 T C 2.541 177.106 174.700 -0.224 0.000 1.093 254 T CA 1.601 63.587 62.100 -0.189 0.000 1.129 254 T CB -0.292 68.456 68.868 -0.200 0.000 0.899 254 T HN 0.380 nan 8.240 nan 0.000 0.491 255 S N 1.073 116.576 115.700 -0.327 0.000 2.402 255 S HA 0.306 4.775 4.470 -0.003 0.000 0.229 255 S C 2.149 176.707 174.600 -0.071 0.000 1.021 255 S CA 0.897 58.913 58.200 -0.306 0.000 0.974 255 S CB -0.867 62.019 63.200 -0.524 0.000 0.800 255 S HN 1.255 nan 8.310 nan 0.000 0.484 256 G N -0.448 108.339 108.800 -0.021 0.000 2.218 256 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.216 256 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.216 256 G C 0.565 175.586 174.900 0.201 0.000 0.994 256 G CA 0.249 45.397 45.100 0.080 0.000 0.637 256 G HN 0.393 nan 8.290 nan 0.000 0.505 257 Y N 0.842 121.147 120.300 0.008 0.000 2.207 257 Y HA -0.020 4.528 4.550 -0.003 0.000 0.287 257 Y C 2.826 178.693 175.900 -0.055 0.000 1.156 257 Y CA 1.767 59.924 58.100 0.095 0.000 1.182 257 Y CB -0.520 38.132 38.460 0.320 0.000 0.979 257 Y HN 0.447 nan 8.280 nan 0.000 0.521 258 R N 0.479 120.756 120.500 -0.371 0.000 2.081 258 R HA -0.182 4.156 4.340 -0.003 0.000 0.235 258 R C 2.012 178.288 176.300 -0.040 0.000 1.131 258 R CA 1.895 57.659 56.100 -0.560 0.000 0.960 258 R CB -0.111 29.764 30.300 -0.709 0.000 0.856 258 R HN 0.393 nan 8.270 nan 0.000 0.436 259 E N -0.422 119.785 120.200 0.011 0.000 2.077 259 E HA -0.161 4.188 4.350 -0.003 0.000 0.193 259 E C 2.160 178.870 176.600 0.183 0.000 0.989 259 E CA 0.900 57.349 56.400 0.080 0.000 0.800 259 E CB 0.052 29.787 29.700 0.058 0.000 0.746 259 E HN 0.199 nan 8.360 nan 0.000 0.452 260 R N 0.255 120.919 120.500 0.273 0.000 2.096 260 R HA -0.055 4.283 4.340 -0.003 0.000 0.235 260 R C 2.313 179.003 176.300 0.650 0.000 1.127 260 R CA 1.252 57.639 56.100 0.477 0.000 0.968 260 R CB -1.043 29.551 30.300 0.490 0.000 0.861 260 R HN 0.212 nan 8.270 nan 0.000 0.440 261 T N 1.380 116.291 114.554 0.595 0.000 2.777 261 T HA -0.123 4.225 4.350 -0.003 0.000 0.266 261 T C 1.825 176.702 174.700 0.295 0.000 1.040 261 T CA 1.445 63.898 62.100 0.588 0.000 1.141 261 T CB -0.028 69.246 68.868 0.677 0.000 0.868 261 T HN 0.297 nan 8.240 nan 0.000 0.444 262 K N 1.041 121.578 120.400 0.229 0.000 2.097 262 K HA -0.143 4.175 4.320 -0.003 0.000 0.206 262 K C 2.156 178.797 176.600 0.067 0.000 1.049 262 K CA 1.438 57.803 56.287 0.130 0.000 0.933 262 K CB -0.048 32.512 32.500 0.100 0.000 0.717 262 K HN 0.381 nan 8.250 nan 0.000 0.442 263 E N -0.606 119.633 120.200 0.067 0.000 2.118 263 E HA -0.173 4.175 4.350 -0.003 0.000 0.195 263 E C 1.398 177.823 176.600 -0.290 0.000 0.992 263 E CA 1.375 57.709 56.400 -0.110 0.000 0.804 263 E CB -0.044 29.579 29.700 -0.129 0.000 0.741 263 E HN 0.315 nan 8.360 nan 0.000 0.458 264 F N 1.082 120.972 119.950 -0.099 0.000 2.765 264 F HA 0.125 4.650 4.527 -0.003 0.000 0.302 264 F C 0.405 176.106 175.800 -0.165 0.000 1.111 264 F CA -0.066 57.789 58.000 -0.241 0.000 1.359 264 F CB 0.301 38.951 39.000 -0.583 0.000 1.097 264 F HN -0.233 nan 8.300 nan 0.000 0.577 265 E N 0.416 120.626 120.200 0.016 0.000 2.493 265 E HA 0.203 4.552 4.350 -0.003 0.000 0.255 265 E C 1.282 177.907 176.600 0.042 0.000 0.999 265 E CA 0.751 57.164 56.400 0.023 0.000 0.934 265 E CB 0.212 29.935 29.700 0.039 0.000 0.940 265 E HN 0.449 nan 8.360 nan 0.000 0.473 266 G N 3.298 112.132 108.800 0.057 0.000 2.184 266 G HA2 -0.365 3.594 3.960 -0.003 0.000 0.264 266 G HA3 -0.365 3.594 3.960 -0.003 0.000 0.264 266 G C -0.002 174.948 174.900 0.083 0.000 0.975 266 G CA 0.278 45.416 45.100 0.063 0.000 0.642 266 G HN 0.638 nan 8.290 nan 0.000 0.536 267 Y N 2.564 122.848 120.300 -0.025 0.000 2.810 267 Y HA 0.277 4.825 4.550 -0.003 0.000 0.332 267 Y C -0.254 175.649 175.900 0.004 0.000 1.243 267 Y CA -0.308 57.784 58.100 -0.013 0.000 1.537 267 Y CB 0.910 39.421 38.460 0.084 0.000 1.265 267 Y HN 0.081 nan 8.280 nan 0.000 0.572 268 P HA -0.022 nan 4.420 nan 0.000 0.233 268 P C -0.299 176.913 177.300 -0.148 0.000 1.167 268 P CA 1.123 64.097 63.100 -0.212 0.000 0.770 268 P CB 0.004 31.552 31.700 -0.253 0.000 0.837 269 I N -4.874 115.594 120.570 -0.170 0.000 2.892 269 I HA 0.664 4.832 4.170 -0.003 0.000 0.306 269 I C -3.102 173.073 176.117 0.096 0.000 1.078 269 I CA -3.752 57.535 61.300 -0.020 0.000 1.032 269 I CB 1.816 39.827 38.000 0.017 0.000 1.229 269 I HN -0.445 nan 8.210 nan 0.000 0.435 270 P HA 0.140 nan 4.420 nan 0.000 0.268 270 P C -0.777 176.680 177.300 0.261 0.000 1.205 270 P CA -0.081 62.990 63.100 -0.048 0.000 0.771 270 P CB 0.812 32.165 31.700 -0.578 0.000 0.858 271 V N 1.242 121.295 119.914 0.232 0.000 2.876 271 V HA 0.914 5.033 4.120 -0.003 0.000 0.312 271 V C -0.802 175.553 176.094 0.435 0.000 1.085 271 V CA -0.979 61.444 62.300 0.206 0.000 0.945 271 V CB 1.609 33.319 31.823 -0.188 0.000 1.017 271 V HN 0.569 nan 8.190 nan 0.000 0.428 272 F N 0.775 120.959 119.950 0.390 0.000 2.773 272 F HA 0.818 5.344 4.527 -0.002 0.000 0.314 272 F C -1.732 174.250 175.800 0.304 0.000 1.160 272 F CA -1.431 56.748 58.000 0.297 0.000 0.920 272 F CB 1.150 40.281 39.000 0.218 0.000 1.323 272 F HN 0.391 nan 8.300 nan 0.000 0.457 273 F N 1.938 121.999 119.950 0.185 0.000 2.413 273 F HA 0.324 4.849 4.527 -0.003 0.000 0.359 273 F C 1.524 177.476 175.800 0.254 0.000 1.122 273 F CA -1.081 56.920 58.000 0.002 0.000 1.160 273 F CB 0.661 39.609 39.000 -0.087 0.000 1.146 273 F HN 0.698 nan 8.300 nan 0.000 0.514 274 S N 1.051 116.898 115.700 0.245 0.000 2.447 274 S HA -0.008 4.460 4.470 -0.003 0.000 0.233 274 S C 0.259 174.967 174.600 0.181 0.000 1.006 274 S CA 0.504 58.868 58.200 0.274 0.000 0.957 274 S CB -0.203 62.981 63.200 -0.028 0.000 0.773 274 S HN 0.666 nan 8.310 nan 0.000 0.507 275 E N -0.129 120.110 120.200 0.066 0.000 2.366 275 E HA 0.639 4.987 4.350 -0.003 0.000 0.278 275 E C -1.386 175.116 176.600 -0.164 0.000 0.923 275 E CA -0.935 55.435 56.400 -0.050 0.000 0.761 275 E CB 2.255 31.843 29.700 -0.185 0.000 1.231 275 E HN 0.393 nan 8.360 nan 0.000 0.443 276 F N -1.575 118.266 119.950 -0.182 0.000 2.686 276 F HA 0.814 5.340 4.527 -0.003 0.000 0.311 276 F C 0.001 175.843 175.800 0.070 0.000 1.128 276 F CA -0.661 57.159 58.000 -0.300 0.000 0.946 276 F CB 1.725 40.684 39.000 -0.068 0.000 1.336 276 F HN 0.519 nan 8.300 nan 0.000 0.457 277 G N 0.813 109.814 108.800 0.336 0.000 2.587 277 G HA2 0.014 3.972 3.960 -0.003 0.000 0.216 277 G HA3 0.014 3.972 3.960 -0.003 0.000 0.216 277 G C -0.506 174.654 174.900 0.433 0.000 1.124 277 G CA -0.612 44.687 45.100 0.332 0.000 0.858 277 G HN 1.305 nan 8.290 nan 0.000 0.523 278 c N 1.593 120.447 118.600 0.424 0.000 2.465 278 c HA 0.365 4.933 4.570 -0.003 0.000 0.402 278 c C 1.427 175.593 174.090 0.126 0.000 1.448 278 c CA 0.812 57.363 56.329 0.371 0.000 1.589 278 c CB -0.342 42.317 42.510 0.249 0.000 2.535 278 c HN 0.863 nan 8.230 nan 0.000 0.600 279 N N 5.158 123.877 118.700 0.032 0.000 2.338 279 N HA 0.045 4.783 4.740 -0.003 0.000 0.251 279 N C 0.860 176.277 175.510 -0.156 0.000 1.199 279 N CA -0.144 52.803 53.050 -0.171 0.000 0.879 279 N CB -0.446 37.734 38.487 -0.512 0.000 1.159 279 N HN 0.816 nan 8.380 nan 0.000 0.514 280 L N -0.499 120.674 121.223 -0.083 0.000 2.042 280 L HA -0.011 4.327 4.340 -0.003 0.000 0.210 280 L C 0.145 176.971 176.870 -0.073 0.000 1.076 280 L CA 0.945 55.742 54.840 -0.071 0.000 0.749 280 L CB -0.047 41.988 42.059 -0.040 0.000 0.893 280 L HN 0.052 nan 8.230 nan 0.000 0.432 281 V N -0.354 119.515 119.914 -0.075 0.000 2.588 281 V HA 0.412 4.530 4.120 -0.003 0.000 0.304 281 V C -0.353 175.691 176.094 -0.084 0.000 1.042 281 V CA -0.724 61.537 62.300 -0.065 0.000 0.877 281 V CB 2.050 33.848 31.823 -0.041 0.000 0.996 281 V HN 0.152 nan 8.190 nan 0.000 0.425 282 R N 2.950 123.409 120.500 -0.068 0.000 2.807 282 R HA 0.669 5.007 4.340 -0.003 0.000 0.276 282 R C -2.602 173.682 176.300 -0.026 0.000 0.979 282 R CA -1.724 54.339 56.100 -0.062 0.000 0.928 282 R CB 1.728 31.989 30.300 -0.064 0.000 1.191 282 R HN 0.514 nan 8.270 nan 0.000 0.471 283 P HA 0.090 nan 4.420 nan 0.000 0.268 283 P C -0.821 176.440 177.300 -0.065 0.000 1.205 283 P CA -0.171 62.925 63.100 -0.007 0.000 0.771 283 P CB 0.567 32.289 31.700 0.037 0.000 0.858 284 R N 3.867 124.301 120.500 -0.109 0.000 2.347 284 R HA 0.127 4.465 4.340 -0.003 0.000 0.304 284 R C -1.554 174.611 176.300 -0.225 0.000 1.072 284 R CA -1.184 54.745 56.100 -0.286 0.000 0.980 284 R CB 0.188 30.137 30.300 -0.586 0.000 0.986 284 R HN 0.399 nan 8.270 nan 0.000 0.448 285 P HA -0.050 nan 4.420 nan 0.000 0.221 285 P C -0.336 176.976 177.300 0.021 0.000 1.150 285 P CA 0.651 63.644 63.100 -0.179 0.000 0.800 285 P CB 0.203 31.570 31.700 -0.555 0.000 0.787 286 F N -1.801 118.096 119.950 -0.089 0.000 3.084 286 F HA -0.234 4.291 4.527 -0.003 0.000 0.286 286 F C 1.264 176.951 175.800 -0.189 0.000 0.855 286 F CA 1.132 59.069 58.000 -0.105 0.000 1.091 286 F CB -2.924 36.016 39.000 -0.100 0.000 1.177 286 F HN 0.023 nan 8.300 nan 0.000 0.542 287 T N -2.645 111.880 114.554 -0.049 0.000 3.007 287 T HA -0.167 4.181 4.350 -0.003 0.000 0.270 287 T C 1.751 176.147 174.700 -0.508 0.000 1.107 287 T CA 1.043 63.122 62.100 -0.034 0.000 1.118 287 T CB -0.195 68.844 68.868 0.285 0.000 0.889 287 T HN 0.634 nan 8.240 nan 0.000 0.506 288 E N 1.692 121.150 120.200 -1.237 0.000 2.209 288 E HA -0.109 4.239 4.350 -0.003 0.000 0.196 288 E C 1.990 178.119 176.600 -0.784 0.000 0.993 288 E CA 0.863 56.141 56.400 -1.870 0.000 0.819 288 E CB -0.948 27.802 29.700 -1.583 0.000 0.745 288 E HN 0.486 nan 8.360 nan 0.000 0.477 289 V N 1.685 121.342 119.914 -0.428 0.000 2.407 289 V HA -0.236 3.882 4.120 -0.003 0.000 0.248 289 V C 2.525 178.585 176.094 -0.057 0.000 1.055 289 V CA 1.918 64.114 62.300 -0.173 0.000 1.049 289 V CB -0.587 31.199 31.823 -0.061 0.000 0.662 289 V HN 0.265 nan 8.190 nan 0.000 0.455 290 S N 0.024 115.664 115.700 -0.101 0.000 2.383 290 S HA -0.184 4.284 4.470 -0.003 0.000 0.229 290 S C 2.181 176.750 174.600 -0.051 0.000 1.030 290 S CA 1.473 59.656 58.200 -0.028 0.000 1.002 290 S CB -0.407 62.797 63.200 0.008 0.000 0.829 290 S HN 0.670 nan 8.310 nan 0.000 0.467 291 A N 1.280 124.028 122.820 -0.119 0.000 1.872 291 A HA 0.018 4.337 4.320 -0.003 0.000 0.214 291 A C 2.080 179.587 177.584 -0.128 0.000 1.187 291 A CA 1.201 53.212 52.037 -0.044 0.000 0.614 291 A CB -0.796 18.303 19.000 0.166 0.000 0.826 291 A HN 0.412 nan 8.150 nan 0.000 0.442 292 L N -1.384 119.676 121.223 -0.272 0.000 2.081 292 L HA -0.164 4.174 4.340 -0.003 0.000 0.212 292 L C 1.806 178.291 176.870 -0.642 0.000 1.080 292 L CA 1.947 56.435 54.840 -0.586 0.000 0.754 292 L CB -0.735 40.760 42.059 -0.941 0.000 0.893 292 L HN 0.502 nan 8.230 nan 0.000 0.433 293 Y N -0.835 119.344 120.300 -0.202 0.000 2.458 293 Y HA 0.421 4.969 4.550 -0.003 0.000 0.256 293 Y C 1.588 177.359 175.900 -0.216 0.000 1.159 293 Y CA -0.205 57.748 58.100 -0.245 0.000 1.261 293 Y CB -0.659 37.657 38.460 -0.241 0.000 1.119 293 Y HN 0.130 nan 8.280 nan 0.000 0.524 294 G N 0.073 108.828 108.800 -0.074 0.000 2.634 294 G HA2 -0.054 3.904 3.960 -0.003 0.000 0.255 294 G HA3 -0.054 3.904 3.960 -0.003 0.000 0.255 294 G C 0.664 175.512 174.900 -0.087 0.000 1.205 294 G CA -0.292 44.761 45.100 -0.079 0.000 0.884 294 G HN 0.146 nan 8.290 nan 0.000 0.549 295 N N -0.207 118.452 118.700 -0.069 0.000 2.166 295 N HA -0.095 4.644 4.740 -0.003 0.000 0.186 295 N C 2.180 177.677 175.510 -0.023 0.000 1.019 295 N CA 1.039 54.066 53.050 -0.038 0.000 0.856 295 N CB -0.070 38.405 38.487 -0.020 0.000 0.993 295 N HN 0.569 nan 8.380 nan 0.000 0.426 296 K N 0.178 120.538 120.400 -0.067 0.000 2.026 296 K HA 0.012 4.330 4.320 -0.003 0.000 0.208 296 K C 1.973 178.603 176.600 0.051 0.000 1.048 296 K CA 1.131 57.397 56.287 -0.036 0.000 0.929 296 K CB -0.116 32.279 32.500 -0.174 0.000 0.713 296 K HN 0.197 nan 8.250 nan 0.000 0.439 297 M N 0.627 120.239 119.600 0.020 0.000 2.388 297 M HA -0.069 4.409 4.480 -0.003 0.000 0.265 297 M C 2.189 178.600 176.300 0.184 0.000 1.088 297 M CA 1.074 56.491 55.300 0.196 0.000 1.134 297 M CB -0.053 32.606 32.600 0.097 0.000 1.384 297 M HN 0.135 nan 8.290 nan 0.000 0.447 298 S N -0.126 115.613 115.700 0.066 0.000 2.481 298 S HA -0.067 4.401 4.470 -0.003 0.000 0.231 298 S C 1.808 176.546 174.600 0.231 0.000 0.996 298 S CA 1.098 59.368 58.200 0.117 0.000 0.942 298 S CB -0.620 62.527 63.200 -0.088 0.000 0.768 298 S HN 0.525 nan 8.310 nan 0.000 0.520 299 S N 0.408 116.195 115.700 0.144 0.000 2.496 299 S HA 0.147 4.615 4.470 -0.003 0.000 0.224 299 S C 1.474 176.112 174.600 0.064 0.000 0.996 299 S CA 0.483 58.755 58.200 0.119 0.000 0.927 299 S CB -0.230 63.029 63.200 0.098 0.000 0.774 299 S HN 0.388 nan 8.310 nan 0.000 0.524 300 V N -0.906 119.025 119.914 0.029 0.000 2.806 300 V HA 0.306 4.424 4.120 -0.003 0.000 0.239 300 V C 0.291 176.216 176.094 -0.282 0.000 1.113 300 V CA -0.113 62.083 62.300 -0.173 0.000 1.137 300 V CB -0.297 31.336 31.823 -0.318 0.000 0.865 300 V HN 0.516 nan 8.190 nan 0.000 0.482 301 W N -0.107 121.181 121.300 -0.020 0.000 2.376 301 W HA 0.438 5.096 4.660 -0.004 0.000 0.322 301 W C 0.991 177.512 176.519 0.003 0.000 1.160 301 W CA -0.218 57.069 57.345 -0.097 0.000 1.218 301 W CB 0.812 30.062 29.460 -0.350 0.000 1.205 301 W HN -0.221 nan 8.180 nan 0.000 0.559 302 S N 2.003 117.863 115.700 0.267 0.000 2.685 302 S HA 0.424 4.893 4.470 -0.003 0.000 0.240 302 S C 0.732 175.459 174.600 0.212 0.000 0.967 302 S CA 0.492 58.794 58.200 0.171 0.000 1.009 302 S CB -0.729 62.617 63.200 0.243 0.000 0.776 302 S HN 0.904 nan 8.310 nan 0.000 0.467 303 G N 0.199 109.094 108.800 0.159 0.000 2.482 303 G HA2 0.293 4.251 3.960 -0.003 0.000 0.214 303 G HA3 0.293 4.251 3.960 -0.003 0.000 0.214 303 G C -0.211 174.666 174.900 -0.039 0.000 1.271 303 G CA -0.475 44.622 45.100 -0.006 0.000 0.944 303 G HN 1.009 nan 8.290 nan 0.000 0.568 304 G N -2.006 106.902 108.800 0.181 0.000 2.466 304 G HA2 0.668 4.626 3.960 -0.003 0.000 0.291 304 G HA3 0.668 4.626 3.960 -0.003 0.000 0.291 304 G C -1.969 173.289 174.900 0.597 0.000 1.460 304 G CA -0.195 45.166 45.100 0.434 0.000 0.791 304 G HN 1.320 nan 8.290 nan 0.000 0.505 305 L N 0.935 122.486 121.223 0.545 0.000 2.349 305 L HA 0.745 5.084 4.340 -0.003 0.000 0.278 305 L C 0.845 177.601 176.870 -0.190 0.000 0.996 305 L CA -0.626 54.362 54.840 0.246 0.000 0.825 305 L CB 1.731 43.905 42.059 0.191 0.000 1.243 305 L HN 0.918 nan 8.230 nan 0.000 0.412 306 A N 2.421 124.922 122.820 -0.532 0.000 2.445 306 A HA 0.306 4.624 4.320 -0.003 0.000 0.242 306 A C -1.106 176.375 177.584 -0.171 0.000 1.075 306 A CA 0.226 51.760 52.037 -0.839 0.000 0.777 306 A CB 0.023 18.650 19.000 -0.621 0.000 1.013 306 A HN 0.659 nan 8.150 nan 0.000 0.493 307 Y N 3.188 123.397 120.300 -0.151 0.000 2.328 307 Y HA 0.602 5.151 4.550 -0.002 0.000 0.333 307 Y C -0.195 175.816 175.900 0.184 0.000 0.958 307 Y CA -0.758 57.367 58.100 0.041 0.000 1.167 307 Y CB 1.011 39.487 38.460 0.027 0.000 1.151 307 Y HN 0.843 nan 8.280 nan 0.000 0.470 308 M N 3.641 123.181 119.600 -0.100 0.000 2.843 308 M HA 0.353 4.831 4.480 -0.003 0.000 0.273 308 M C -0.845 175.442 176.300 -0.021 0.000 1.286 308 M CA -0.921 54.245 55.300 -0.224 0.000 0.807 308 M CB 1.459 33.640 32.600 -0.699 0.000 1.684 308 M HN 0.537 nan 8.290 nan 0.000 0.458 309 Y N 1.129 121.352 120.300 -0.129 0.000 2.133 309 Y HA 0.250 4.798 4.550 -0.003 0.000 0.287 309 Y C -0.072 175.678 175.900 -0.250 0.000 1.134 309 Y CA 1.412 59.386 58.100 -0.209 0.000 1.133 309 Y CB 0.100 38.367 38.460 -0.323 0.000 0.987 309 Y HN 0.447 nan 8.280 nan 0.000 0.502 310 F N 1.721 121.678 119.950 0.012 0.000 2.412 310 F HA 0.226 4.752 4.527 -0.003 0.000 0.348 310 F C 0.368 176.110 175.800 -0.096 0.000 1.102 310 F CA -0.713 57.220 58.000 -0.111 0.000 1.196 310 F CB 0.556 39.535 39.000 -0.036 0.000 1.144 310 F HN -0.063 nan 8.300 nan 0.000 0.541 311 E N 3.562 123.812 120.200 0.084 0.000 2.129 311 E HA 0.188 4.536 4.350 -0.003 0.000 0.283 311 E C -0.824 175.810 176.600 0.057 0.000 1.080 311 E CA 0.153 56.581 56.400 0.047 0.000 0.867 311 E CB 0.353 30.054 29.700 0.001 0.000 1.056 311 E HN 0.641 nan 8.360 nan 0.000 0.404 312 E N 2.724 122.959 120.200 0.058 0.000 2.476 312 E HA 0.163 4.511 4.350 -0.003 0.000 0.246 312 E C 0.235 176.857 176.600 0.036 0.000 0.872 312 E CA -0.866 55.556 56.400 0.037 0.000 0.867 312 E CB 0.438 30.160 29.700 0.037 0.000 1.533 312 E HN 0.577 nan 8.360 nan 0.000 0.399 313 E N 0.866 121.083 120.200 0.029 0.000 2.209 313 E HA -0.203 4.146 4.350 -0.003 0.000 0.196 313 E C 1.241 177.864 176.600 0.037 0.000 0.993 313 E CA 1.477 57.890 56.400 0.021 0.000 0.819 313 E CB -0.005 29.703 29.700 0.014 0.000 0.745 313 E HN 0.373 nan 8.360 nan 0.000 0.477 314 N N 0.760 119.515 118.700 0.091 0.000 2.521 314 N HA -0.127 4.611 4.740 -0.003 0.000 0.188 314 N C -0.552 175.000 175.510 0.069 0.000 1.146 314 N CA 0.724 53.866 53.050 0.153 0.000 0.893 314 N CB -0.118 38.564 38.487 0.325 0.000 0.975 314 N HN 0.142 nan 8.380 nan 0.000 0.451 315 E N -1.130 119.084 120.200 0.023 0.000 2.271 315 E HA -0.249 4.099 4.350 -0.003 0.000 0.223 315 E C -1.037 175.454 176.600 -0.183 0.000 1.223 315 E CA 0.346 56.696 56.400 -0.083 0.000 0.704 315 E CB -1.960 27.654 29.700 -0.143 0.000 1.194 315 E HN 0.544 nan 8.360 nan 0.000 0.375 316 Y N -1.463 118.865 120.300 0.047 0.000 2.588 316 Y HA 0.291 4.839 4.550 -0.003 0.000 0.247 316 Y C 1.440 177.357 175.900 0.027 0.000 1.157 316 Y CA 0.134 58.280 58.100 0.076 0.000 1.215 316 Y CB 1.324 39.875 38.460 0.151 0.000 1.245 316 Y HN 0.226 nan 8.280 nan 0.000 0.534 317 G N 0.080 108.950 108.800 0.117 0.000 2.537 317 G HA2 0.373 4.332 3.960 -0.003 0.000 0.273 317 G HA3 0.373 4.332 3.960 -0.003 0.000 0.273 317 G C 0.887 175.819 174.900 0.052 0.000 1.189 317 G CA 0.137 45.265 45.100 0.046 0.000 0.881 317 G HN 0.157 nan 8.290 nan 0.000 0.535 318 V N -1.576 118.333 119.914 -0.007 0.000 3.621 318 V HA 0.376 4.494 4.120 -0.003 0.000 0.263 318 V C 0.734 176.822 176.094 -0.009 0.000 1.272 318 V CA 0.843 63.186 62.300 0.071 0.000 1.080 318 V CB -0.479 31.427 31.823 0.138 0.000 0.816 318 V HN 0.929 nan 8.190 nan 0.000 0.451 319 V N -1.228 118.523 119.914 -0.273 0.000 3.001 319 V HA 0.858 4.976 4.120 -0.003 0.000 0.314 319 V C -0.831 175.115 176.094 -0.246 0.000 1.099 319 V CA -1.011 61.071 62.300 -0.364 0.000 0.989 319 V CB 2.049 33.467 31.823 -0.675 0.000 1.040 319 V HN 0.325 nan 8.190 nan 0.000 0.434 320 K N 3.382 123.673 120.400 -0.181 0.000 2.274 320 K HA 0.638 4.956 4.320 -0.003 0.000 0.262 320 K C -0.938 175.613 176.600 -0.082 0.000 0.961 320 K CA -0.699 55.535 56.287 -0.089 0.000 0.833 320 K CB 1.294 33.754 32.500 -0.068 0.000 1.102 320 K HN 0.728 nan 8.250 nan 0.000 0.436 321 I N 4.676 125.240 120.570 -0.010 0.000 2.396 321 I HA 0.103 4.271 4.170 -0.003 0.000 0.289 321 I C 0.419 176.522 176.117 -0.024 0.000 1.056 321 I CA -0.462 60.836 61.300 -0.004 0.000 1.365 321 I CB -0.097 37.929 38.000 0.043 0.000 1.407 321 I HN 0.789 nan 8.210 nan 0.000 0.509 322 N N 5.006 123.688 118.700 -0.030 0.000 2.327 322 N HA 0.077 4.815 4.740 -0.003 0.000 0.257 322 N C 0.431 175.929 175.510 -0.019 0.000 1.281 322 N CA -0.379 52.656 53.050 -0.026 0.000 0.942 322 N CB 0.559 39.030 38.487 -0.027 0.000 1.199 322 N HN 0.347 nan 8.380 nan 0.000 0.532 323 D N -1.138 119.251 120.400 -0.018 0.000 2.263 323 D HA -0.100 4.538 4.640 -0.003 0.000 0.208 323 D C 0.242 176.536 176.300 -0.011 0.000 0.971 323 D CA 1.003 54.993 54.000 -0.016 0.000 0.867 323 D CB -0.272 40.519 40.800 -0.015 0.000 0.929 323 D HN 0.493 nan 8.370 nan 0.000 0.492 324 N N 0.980 119.675 118.700 -0.007 0.000 2.322 324 N HA -0.044 4.694 4.740 -0.003 0.000 0.194 324 N C -0.292 175.222 175.510 0.006 0.000 1.126 324 N CA 0.189 53.239 53.050 -0.000 0.000 0.845 324 N CB 0.477 38.965 38.487 0.002 0.000 0.976 324 N HN 0.080 nan 8.380 nan 0.000 0.475 325 D N -1.386 119.016 120.400 0.004 0.000 3.099 325 D HA -0.105 4.533 4.640 -0.003 0.000 0.213 325 D C 0.485 176.803 176.300 0.030 0.000 1.121 325 D CA 0.954 54.964 54.000 0.016 0.000 0.951 325 D CB -1.338 39.474 40.800 0.021 0.000 1.102 325 D HN 0.354 nan 8.370 nan 0.000 0.423 326 G N -0.141 108.668 108.800 0.014 0.000 2.451 326 G HA2 0.519 4.477 3.960 -0.003 0.000 0.303 326 G HA3 0.519 4.477 3.960 -0.003 0.000 0.303 326 G C 0.172 175.042 174.900 -0.049 0.000 1.166 326 G CA -0.397 44.708 45.100 0.008 0.000 0.884 326 G HN 0.081 nan 8.290 nan 0.000 0.514 327 V N 1.926 121.765 119.914 -0.125 0.000 2.406 327 V HA 0.224 4.342 4.120 -0.003 0.000 0.272 327 V C -0.697 175.197 176.094 -0.333 0.000 1.043 327 V CA -0.594 61.494 62.300 -0.354 0.000 0.915 327 V CB 1.281 32.551 31.823 -0.922 0.000 0.988 327 V HN 0.595 nan 8.190 nan 0.000 0.466 328 D N 4.991 125.229 120.400 -0.270 0.000 2.349 328 D HA 0.437 5.076 4.640 -0.003 0.000 0.232 328 D C 0.036 176.173 176.300 -0.272 0.000 1.071 328 D CA -0.198 53.675 54.000 -0.211 0.000 0.832 328 D CB 2.047 42.774 40.800 -0.121 0.000 1.086 328 D HN 0.351 nan 8.370 nan 0.000 0.504 329 I N 2.722 123.113 120.570 -0.298 0.000 2.556 329 I HA 0.040 4.208 4.170 -0.003 0.000 0.284 329 I C 0.574 176.592 176.117 -0.164 0.000 1.114 329 I CA -0.032 61.050 61.300 -0.363 0.000 1.418 329 I CB 0.525 38.239 38.000 -0.477 0.000 1.394 329 I HN 0.124 nan 8.210 nan 0.000 0.552 330 L N 7.846 129.021 121.223 -0.080 0.000 2.358 330 L HA 0.348 4.687 4.340 -0.003 0.000 0.268 330 L C -1.513 175.407 176.870 0.084 0.000 1.032 330 L CA -1.617 53.226 54.840 0.004 0.000 0.805 330 L CB 0.722 42.787 42.059 0.009 0.000 1.253 330 L HN 0.332 nan 8.230 nan 0.000 0.452 331 P HA -0.161 nan 4.420 nan 0.000 0.216 331 P C 0.541 177.933 177.300 0.153 0.000 1.150 331 P CA 1.139 64.301 63.100 0.102 0.000 0.843 331 P CB 0.182 31.925 31.700 0.070 0.000 0.787 332 D N -1.846 118.656 120.400 0.169 0.000 2.182 332 D HA -0.166 4.473 4.640 -0.003 0.000 0.201 332 D C 1.617 178.059 176.300 0.236 0.000 0.986 332 D CA 0.828 54.979 54.000 0.252 0.000 0.847 332 D CB -0.866 40.111 40.800 0.295 0.000 0.942 332 D HN 0.186 nan 8.370 nan 0.000 0.467 333 F N 1.724 121.704 119.950 0.049 0.000 2.102 333 F HA -0.175 4.350 4.527 -0.003 0.000 0.298 333 F C 2.014 177.821 175.800 0.012 0.000 1.105 333 F CA 1.416 59.420 58.000 0.007 0.000 1.239 333 F CB 0.145 39.151 39.000 0.009 0.000 0.991 333 F HN -0.166 nan 8.300 nan 0.000 0.474 334 K N -0.011 120.591 120.400 0.336 0.000 2.097 334 K HA -0.161 4.157 4.320 -0.003 0.000 0.206 334 K C 1.710 178.365 176.600 0.091 0.000 1.049 334 K CA 1.441 57.862 56.287 0.224 0.000 0.933 334 K CB -0.370 32.248 32.500 0.196 0.000 0.717 334 K HN 0.264 nan 8.250 nan 0.000 0.442 335 N N 1.277 120.039 118.700 0.104 0.000 2.106 335 N HA -0.143 4.595 4.740 -0.003 0.000 0.188 335 N C 1.763 177.265 175.510 -0.014 0.000 1.029 335 N CA 0.862 53.973 53.050 0.103 0.000 0.848 335 N CB -0.348 38.264 38.487 0.209 0.000 1.007 335 N HN 0.052 nan 8.380 nan 0.000 0.423 336 L N 1.850 122.955 121.223 -0.197 0.000 2.056 336 L HA -0.066 4.273 4.340 -0.003 0.000 0.207 336 L C 2.151 178.739 176.870 -0.470 0.000 1.078 336 L CA 1.726 56.188 54.840 -0.631 0.000 0.749 336 L CB -0.605 40.789 42.059 -1.109 0.000 0.901 336 L HN 0.075 nan 8.230 nan 0.000 0.433 337 K N -0.341 119.862 120.400 -0.328 0.000 2.032 337 K HA -0.239 4.079 4.320 -0.003 0.000 0.209 337 K C 2.166 178.723 176.600 -0.071 0.000 1.048 337 K CA 1.849 58.025 56.287 -0.186 0.000 0.927 337 K CB -0.097 32.312 32.500 -0.151 0.000 0.712 337 K HN 0.323 nan 8.250 nan 0.000 0.441 338 K N 0.220 120.591 120.400 -0.048 0.000 2.057 338 K HA -0.128 4.190 4.320 -0.003 0.000 0.207 338 K C 2.123 178.709 176.600 -0.022 0.000 1.049 338 K CA 1.361 57.642 56.287 -0.010 0.000 0.931 338 K CB 0.025 32.537 32.500 0.021 0.000 0.714 338 K HN 0.220 nan 8.250 nan 0.000 0.440 339 E N 0.228 120.388 120.200 -0.068 0.000 2.047 339 E HA -0.136 4.213 4.350 -0.003 0.000 0.191 339 E C 1.990 178.562 176.600 -0.047 0.000 0.987 339 E CA 1.035 57.389 56.400 -0.076 0.000 0.799 339 E CB -0.168 29.456 29.700 -0.126 0.000 0.752 339 E HN 0.201 nan 8.360 nan 0.000 0.449 340 F N 1.242 121.110 119.950 -0.136 0.000 2.161 340 F HA -0.116 4.410 4.527 -0.003 0.000 0.300 340 F C 2.444 178.122 175.800 -0.203 0.000 1.089 340 F CA 0.776 58.649 58.000 -0.212 0.000 1.282 340 F CB -1.069 37.795 39.000 -0.227 0.000 1.010 340 F HN -0.024 nan 8.300 nan 0.000 0.485 341 A N 0.301 123.149 122.820 0.047 0.000 1.972 341 A HA -0.207 4.111 4.320 -0.003 0.000 0.219 341 A C 2.050 179.611 177.584 -0.037 0.000 1.169 341 A CA 1.863 53.893 52.037 -0.012 0.000 0.635 341 A CB -0.704 18.292 19.000 -0.006 0.000 0.810 341 A HN 0.528 nan 8.150 nan 0.000 0.446 342 K N -1.026 119.356 120.400 -0.030 0.000 2.358 342 K HA 0.558 4.876 4.320 -0.003 0.000 0.197 342 K C 0.412 176.976 176.600 -0.060 0.000 1.025 342 K CA 0.429 56.693 56.287 -0.037 0.000 1.104 342 K CB 0.117 32.608 32.500 -0.015 0.000 0.855 342 K HN 0.198 nan 8.250 nan 0.000 0.531 343 A N 2.051 124.815 122.820 -0.094 0.000 2.404 343 A HA 0.161 4.479 4.320 -0.003 0.000 0.273 343 A C -0.936 176.507 177.584 -0.235 0.000 1.144 343 A CA -0.191 51.749 52.037 -0.162 0.000 0.806 343 A CB 0.261 19.065 19.000 -0.327 0.000 1.080 343 A HN 0.339 nan 8.150 nan 0.000 0.509 344 D N 3.539 123.832 120.400 -0.178 0.000 2.552 344 D HA 0.315 4.954 4.640 -0.003 0.000 0.285 344 D C -2.494 173.679 176.300 -0.212 0.000 1.206 344 D CA -1.301 52.589 54.000 -0.184 0.000 0.826 344 D CB 0.809 41.541 40.800 -0.113 0.000 1.179 344 D HN 0.331 nan 8.370 nan 0.000 0.508 345 P HA 0.121 nan 4.420 nan 0.000 0.268 345 P C -0.528 176.531 177.300 -0.401 0.000 1.204 345 P CA -0.147 62.633 63.100 -0.532 0.000 0.768 345 P CB 0.842 31.779 31.700 -1.272 0.000 0.842 346 K N 2.002 122.266 120.400 -0.226 0.000 2.284 346 K HA 0.458 4.776 4.320 -0.003 0.000 0.287 346 K C 0.840 177.503 176.600 0.105 0.000 1.081 346 K CA -0.313 55.949 56.287 -0.040 0.000 0.910 346 K CB 1.011 33.507 32.500 -0.006 0.000 1.088 346 K HN 0.584 nan 8.250 nan 0.000 0.478 347 G N 2.625 111.571 108.800 0.244 0.000 2.705 347 G HA2 0.709 4.668 3.960 -0.003 0.000 0.299 347 G HA3 0.709 4.668 3.960 -0.003 0.000 0.299 347 G C -0.428 174.606 174.900 0.223 0.000 1.315 347 G CA -0.836 44.496 45.100 0.388 0.000 1.045 347 G HN 0.645 nan 8.290 nan 0.000 0.517 348 I N -2.354 118.343 120.570 0.212 0.000 2.828 348 I HA 0.658 4.826 4.170 -0.003 0.000 0.302 348 I C 0.318 176.615 176.117 0.299 0.000 1.101 348 I CA -1.000 60.431 61.300 0.218 0.000 1.031 348 I CB 2.239 40.371 38.000 0.220 0.000 1.231 348 I HN 0.623 nan 8.210 nan 0.000 0.427 349 T N -0.997 113.698 114.554 0.234 0.000 2.828 349 T HA 0.163 4.511 4.350 -0.003 0.000 0.290 349 T C 0.855 175.628 174.700 0.122 0.000 1.019 349 T CA 0.041 62.269 62.100 0.212 0.000 1.031 349 T CB 1.598 70.526 68.868 0.101 0.000 1.001 349 T HN 0.924 nan 8.240 nan 0.000 0.531 350 E N 0.355 120.410 120.200 -0.243 0.000 2.085 350 E HA -0.235 4.113 4.350 -0.003 0.000 0.194 350 E C 1.798 178.251 176.600 -0.244 0.000 0.994 350 E CA 1.554 57.499 56.400 -0.757 0.000 0.801 350 E CB -0.091 29.098 29.700 -0.852 0.000 0.743 350 E HN 0.788 nan 8.360 nan 0.000 0.453 351 E N 0.699 120.824 120.200 -0.126 0.000 2.058 351 E HA -0.221 4.127 4.350 -0.003 0.000 0.194 351 E C 1.886 178.475 176.600 -0.017 0.000 0.997 351 E CA 1.549 57.911 56.400 -0.062 0.000 0.801 351 E CB -0.152 29.528 29.700 -0.034 0.000 0.746 351 E HN 0.357 nan 8.360 nan 0.000 0.450 352 E N -0.802 119.418 120.200 0.034 0.000 2.072 352 E HA -0.231 4.118 4.350 -0.003 0.000 0.191 352 E C 1.956 178.613 176.600 0.096 0.000 0.985 352 E CA 0.860 57.300 56.400 0.067 0.000 0.801 352 E CB -0.208 29.553 29.700 0.102 0.000 0.750 352 E HN 0.341 nan 8.360 nan 0.000 0.452 353 Y N 1.084 121.395 120.300 0.018 0.000 2.165 353 Y HA -0.177 4.372 4.550 -0.003 0.000 0.286 353 Y C 1.796 177.694 175.900 -0.003 0.000 1.155 353 Y CA 1.602 59.731 58.100 0.049 0.000 1.164 353 Y CB -0.191 38.362 38.460 0.155 0.000 0.978 353 Y HN 0.049 nan 8.280 nan 0.000 0.513 354 L N -0.271 120.852 121.223 -0.168 0.000 2.478 354 L HA -0.042 4.296 4.340 -0.003 0.000 0.223 354 L C 0.662 177.426 176.870 -0.176 0.000 1.140 354 L CA 0.327 55.021 54.840 -0.244 0.000 0.842 354 L CB -0.674 41.296 42.059 -0.147 0.000 0.953 354 L HN 0.039 nan 8.230 nan 0.000 0.452 355 T N 1.066 115.550 114.554 -0.117 0.000 2.829 355 T HA 0.200 4.549 4.350 -0.003 0.000 0.293 355 T C 1.098 175.743 174.700 -0.091 0.000 0.970 355 T CA 0.567 62.620 62.100 -0.078 0.000 1.168 355 T CB 0.792 69.636 68.868 -0.040 0.000 0.911 355 T HN 0.419 nan 8.240 nan 0.000 0.535 356 A N 2.831 125.605 122.820 -0.077 0.000 2.816 356 A HA -0.176 4.142 4.320 -0.003 0.000 0.270 356 A C 0.455 177.982 177.584 -0.095 0.000 1.413 356 A CA 1.088 53.082 52.037 -0.071 0.000 0.866 356 A CB -1.452 17.518 19.000 -0.051 0.000 1.032 356 A HN 0.641 nan 8.150 nan 0.000 0.642 357 K N 0.237 120.555 120.400 -0.136 0.000 2.501 357 K HA 0.606 4.925 4.320 -0.003 0.000 0.252 357 K C -1.010 175.497 176.600 -0.156 0.000 0.934 357 K CA -0.511 55.676 56.287 -0.166 0.000 0.797 357 K CB 1.745 34.081 32.500 -0.274 0.000 1.270 357 K HN 0.322 nan 8.250 nan 0.000 0.431 358 E N 3.251 123.383 120.200 -0.114 0.000 2.207 358 E HA 0.288 4.636 4.350 -0.003 0.000 0.250 358 E C -1.684 174.875 176.600 -0.068 0.000 0.890 358 E CA -1.493 54.857 56.400 -0.085 0.000 0.749 358 E CB 1.519 31.183 29.700 -0.060 0.000 1.193 358 E HN 0.494 nan 8.360 nan 0.000 0.423 365 V N 4.671 124.545 119.914 -0.066 0.000 2.530 365 V HA 0.345 4.463 4.120 -0.003 0.000 0.282 365 V C 0.830 176.895 176.094 -0.049 0.000 1.048 365 V CA -0.326 61.936 62.300 -0.064 0.000 0.997 365 V CB 1.258 33.028 31.823 -0.090 0.000 0.987 365 V HN 0.872 nan 8.190 nan 0.000 0.477 366 E N 3.269 123.451 120.200 -0.030 0.000 2.360 366 E HA 0.114 4.462 4.350 -0.003 0.000 0.269 366 E C -0.566 176.038 176.600 0.007 0.000 1.022 366 E CA -0.630 55.765 56.400 -0.007 0.000 0.887 366 E CB 0.660 30.362 29.700 0.004 0.000 0.990 366 E HN 0.797 nan 8.360 nan 0.000 0.426 367 c N 5.712 124.334 118.600 0.036 0.000 2.652 367 c HA 0.250 4.819 4.570 -0.003 0.000 0.412 367 c C -2.010 172.152 174.090 0.121 0.000 1.294 367 c CA -1.291 55.098 56.329 0.100 0.000 2.127 367 c CB -0.364 42.244 42.510 0.164 0.000 2.691 367 c HN 0.680 nan 8.230 nan 0.000 0.615 368 P HA 0.077 nan 4.420 nan 0.000 0.266 368 P C -0.002 177.381 177.300 0.137 0.000 1.195 368 P CA 0.368 63.454 63.100 -0.024 0.000 0.768 368 P CB 0.216 31.616 31.700 -0.499 0.000 0.838 369 H N 3.249 122.375 119.070 0.094 0.000 2.852 369 H HA 0.107 4.661 4.556 -0.003 0.000 0.362 369 H C -0.033 175.441 175.328 0.243 0.000 1.122 369 H CA -0.269 55.861 56.048 0.138 0.000 1.419 369 H CB 0.346 30.155 29.762 0.077 0.000 1.401 369 H HN 0.207 nan 8.280 nan 0.000 0.609 370 I N 1.589 122.274 120.570 0.191 0.000 2.496 370 I HA 0.231 4.399 4.170 -0.003 0.000 0.285 370 I C 0.491 176.677 176.117 0.115 0.000 1.080 370 I CA -0.197 61.180 61.300 0.129 0.000 1.404 370 I CB 0.546 38.602 38.000 0.094 0.000 1.403 370 I HN 0.714 nan 8.210 nan 0.000 0.539 371 A N 6.890 129.754 122.820 0.073 0.000 2.411 371 A HA 0.525 4.844 4.320 -0.003 0.000 0.285 371 A C -0.534 177.104 177.584 0.090 0.000 1.129 371 A CA -0.532 51.566 52.037 0.102 0.000 0.736 371 A CB 1.003 20.058 19.000 0.091 0.000 1.186 371 A HN 0.393 nan 8.150 nan 0.000 0.445 372 V N 2.323 122.284 119.914 0.079 0.000 2.617 372 V HA 0.348 4.466 4.120 -0.003 0.000 0.304 372 V C 1.691 177.839 176.094 0.090 0.000 1.040 372 V CA 2.079 64.418 62.300 0.066 0.000 1.149 372 V CB 0.467 32.320 31.823 0.049 0.000 0.914 372 V HN 2.130 nan 8.190 nan 0.000 0.487 373 G N 3.360 112.223 108.800 0.105 0.000 2.184 373 G HA2 -0.234 3.725 3.960 -0.003 0.000 0.264 373 G HA3 -0.234 3.725 3.960 -0.003 0.000 0.264 373 G C 0.402 175.452 174.900 0.250 0.000 0.975 373 G CA 0.467 45.666 45.100 0.166 0.000 0.642 373 G HN 0.757 nan 8.290 nan 0.000 0.536 374 V N -2.125 117.903 119.914 0.190 0.000 3.102 374 V HA 0.472 4.591 4.120 -0.003 0.000 0.225 374 V C 0.572 176.841 176.094 0.292 0.000 1.301 374 V CA 0.910 63.340 62.300 0.217 0.000 1.308 374 V CB 0.847 32.755 31.823 0.142 0.000 1.129 374 V HN 0.511 nan 8.190 nan 0.000 0.502 375 W N 1.841 123.134 121.300 -0.011 0.000 3.036 375 W HA 0.473 5.135 4.660 0.003 0.000 0.337 375 W C -1.170 175.317 176.519 -0.054 0.000 1.055 375 W CA -0.321 56.986 57.345 -0.063 0.000 1.248 375 W CB 1.986 31.362 29.460 -0.139 0.000 1.335 375 W HN 0.226 nan 8.180 nan 0.000 0.446 376 E N 3.643 123.398 120.200 -0.741 0.000 3.191 376 E HA 0.238 4.586 4.350 -0.003 0.000 0.192 376 E C 0.043 176.316 176.600 -0.545 0.000 0.972 376 E CA -0.249 55.906 56.400 -0.408 0.000 1.266 376 E CB 1.213 30.866 29.700 -0.078 0.000 1.076 376 E HN 0.277 nan 8.360 nan 0.000 0.462 377 A N 1.793 123.981 122.820 -1.052 0.000 2.294 377 A HA 0.218 4.536 4.320 -0.003 0.000 0.316 377 A C -0.028 177.358 177.584 -0.330 0.000 1.359 377 A CA -0.530 51.025 52.037 -0.804 0.000 0.956 377 A CB 0.181 18.307 19.000 -1.457 0.000 1.155 377 A HN 0.156 nan 8.150 nan 0.000 0.544 378 N N 1.570 120.195 118.700 -0.125 0.000 2.479 378 N HA -0.046 4.692 4.740 -0.003 0.000 0.257 378 N C 0.988 176.589 175.510 0.152 0.000 1.232 378 N CA 0.241 53.302 53.050 0.019 0.000 0.920 378 N CB 0.908 39.394 38.487 -0.001 0.000 1.105 378 N HN 0.821 nan 8.380 nan 0.000 0.444 379 E N 2.122 122.424 120.200 0.170 0.000 2.204 379 E HA -0.136 4.213 4.350 -0.003 0.000 0.194 379 E C 0.074 176.711 176.600 0.062 0.000 0.989 379 E CA 0.828 57.316 56.400 0.146 0.000 0.824 379 E CB 0.164 29.920 29.700 0.093 0.000 0.756 379 E HN 0.387 nan 8.360 nan 0.000 0.477 380 K N 1.492 121.929 120.400 0.062 0.000 2.349 380 K HA 0.121 4.440 4.320 -0.003 0.000 0.289 380 K C -0.638 176.009 176.600 0.078 0.000 1.064 380 K CA -0.240 56.083 56.287 0.060 0.000 0.947 380 K CB 0.322 32.869 32.500 0.078 0.000 1.007 380 K HN 0.082 nan 8.250 nan 0.000 0.478 381 L N 6.300 127.506 121.223 -0.030 0.000 2.399 381 L HA 0.469 4.807 4.340 -0.003 0.000 0.265 381 L C -1.817 174.802 176.870 -0.419 0.000 1.089 381 L CA -2.470 52.254 54.840 -0.192 0.000 0.802 381 L CB 0.931 42.864 42.059 -0.210 0.000 1.180 381 L HN 0.603 nan 8.230 nan 0.000 0.454 382 P HA 0.091 nan 4.420 nan 0.000 0.272 382 P C -0.808 176.253 177.300 -0.398 0.000 1.230 382 P CA -0.349 62.104 63.100 -1.078 0.000 0.788 382 P CB 0.663 31.791 31.700 -0.953 0.000 0.949 383 E N 0.400 120.445 120.200 -0.258 0.000 2.369 383 E HA 0.146 4.495 4.350 -0.003 0.000 0.255 383 E C 0.038 176.616 176.600 -0.036 0.000 1.172 383 E CA -0.142 56.193 56.400 -0.109 0.000 0.932 383 E CB -0.111 29.544 29.700 -0.075 0.000 1.040 383 E HN 0.344 nan 8.360 nan 0.000 0.454 384 T N 3.493 118.031 114.554 -0.028 0.000 2.867 384 T HA 0.139 4.488 4.350 -0.003 0.000 0.297 384 T C -2.172 172.489 174.700 -0.065 0.000 0.989 384 T CA -0.851 61.222 62.100 -0.046 0.000 1.159 384 T CB -0.029 68.828 68.868 -0.019 0.000 0.928 384 T HN 0.135 nan 8.240 nan 0.000 0.538 385 P HA 0.101 nan 4.420 nan 0.000 0.266 385 P C -0.451 176.861 177.300 0.020 0.000 1.195 385 P CA -0.159 62.873 63.100 -0.113 0.000 0.768 385 P CB 0.410 31.959 31.700 -0.250 0.000 0.838 386 D N 2.271 122.682 120.400 0.018 0.000 2.473 386 D HA 0.105 4.744 4.640 -0.003 0.000 0.226 386 D C 1.041 177.372 176.300 0.052 0.000 1.089 386 D CA -0.434 53.591 54.000 0.042 0.000 0.883 386 D CB 0.187 41.001 40.800 0.024 0.000 1.029 386 D HN 0.167 nan 8.370 nan 0.000 0.517 387 R N 1.966 122.499 120.500 0.055 0.000 2.081 387 R HA -0.163 4.175 4.340 -0.003 0.000 0.235 387 R C 1.930 178.259 176.300 0.048 0.000 1.131 387 R CA 1.877 58.003 56.100 0.044 0.000 0.960 387 R CB 0.102 30.417 30.300 0.024 0.000 0.856 387 R HN 0.456 nan 8.270 nan 0.000 0.436 388 S N 0.501 116.230 115.700 0.048 0.000 2.368 388 S HA -0.211 4.257 4.470 -0.003 0.000 0.225 388 S C 2.006 176.646 174.600 0.067 0.000 1.030 388 S CA 1.456 59.685 58.200 0.050 0.000 0.999 388 S CB -0.322 62.904 63.200 0.043 0.000 0.844 388 S HN 0.415 nan 8.310 nan 0.000 0.459 389 K N 0.481 120.928 120.400 0.079 0.000 2.026 389 K HA -0.108 4.210 4.320 -0.003 0.000 0.208 389 K C 2.181 178.876 176.600 0.159 0.000 1.048 389 K CA 1.815 58.174 56.287 0.120 0.000 0.929 389 K CB -0.671 31.891 32.500 0.104 0.000 0.713 389 K HN 0.542 nan 8.250 nan 0.000 0.439 390 c N 0.549 119.231 118.600 0.136 0.000 2.440 390 c HA 0.028 4.596 4.570 -0.003 0.000 0.278 390 c C 2.871 177.004 174.090 0.072 0.000 1.295 390 c CA 0.649 57.056 56.329 0.130 0.000 1.738 390 c CB -0.926 41.647 42.510 0.106 0.000 1.987 390 c HN 0.651 nan 8.230 nan 0.000 0.492 391 A N -0.632 122.225 122.820 0.060 0.000 1.978 391 A HA -0.226 4.092 4.320 -0.003 0.000 0.220 391 A C 2.093 179.698 177.584 0.035 0.000 1.170 391 A CA 2.113 54.174 52.037 0.041 0.000 0.636 391 A CB -1.043 17.979 19.000 0.038 0.000 0.810 391 A HN 0.683 nan 8.150 nan 0.000 0.448 392 c N -0.664 117.967 118.600 0.051 0.000 2.413 392 c HA -0.098 4.470 4.570 -0.003 0.000 0.277 392 c C 2.584 176.684 174.090 0.017 0.000 1.265 392 c CA 1.002 57.361 56.329 0.050 0.000 1.752 392 c CB -1.533 41.028 42.510 0.085 0.000 1.998 392 c HN 0.642 nan 8.230 nan 0.000 0.489 393 L N 0.689 121.903 121.223 -0.016 0.000 2.042 393 L HA -0.175 4.163 4.340 -0.003 0.000 0.210 393 L C 2.245 179.069 176.870 -0.076 0.000 1.076 393 L CA 1.493 56.280 54.840 -0.088 0.000 0.749 393 L CB -0.847 41.128 42.059 -0.140 0.000 0.893 393 L HN 0.316 nan 8.230 nan 0.000 0.432 394 D N -0.247 120.130 120.400 -0.038 0.000 2.182 394 D HA -0.226 4.412 4.640 -0.003 0.000 0.201 394 D C 2.044 178.328 176.300 -0.026 0.000 0.986 394 D CA 1.217 55.202 54.000 -0.026 0.000 0.847 394 D CB 0.052 40.856 40.800 0.007 0.000 0.942 394 D HN 0.452 nan 8.370 nan 0.000 0.467 395 E N -0.065 120.126 120.200 -0.016 0.000 2.140 395 E HA -0.035 4.313 4.350 -0.003 0.000 0.191 395 E C 2.177 178.766 176.600 -0.019 0.000 0.973 395 E CA 0.296 56.692 56.400 -0.007 0.000 0.829 395 E CB 0.229 29.936 29.700 0.011 0.000 0.781 395 E HN 0.409 nan 8.360 nan 0.000 0.466 396 I N -1.565 118.996 120.570 -0.015 0.000 3.708 396 I HA 0.209 4.377 4.170 -0.003 0.000 0.302 396 I C 0.404 176.484 176.117 -0.063 0.000 1.255 396 I CA -0.283 61.030 61.300 0.021 0.000 1.362 396 I CB 0.239 38.323 38.000 0.141 0.000 1.100 396 I HN -0.145 nan 8.210 nan 0.000 0.434 397 L N 3.342 124.481 121.223 -0.140 0.000 2.416 397 L HA 0.228 4.567 4.340 -0.003 0.000 0.272 397 L C -1.139 175.527 176.870 -0.340 0.000 1.161 397 L CA -1.353 53.357 54.840 -0.216 0.000 0.845 397 L CB 0.396 42.313 42.059 -0.237 0.000 1.119 397 L HN -0.033 nan 8.230 nan 0.000 0.464 398 P HA -0.054 nan 4.420 nan 0.000 0.220 398 P C 0.067 176.823 177.300 -0.908 0.000 1.152 398 P CA 0.661 63.331 63.100 -0.717 0.000 0.812 398 P CB 0.250 31.711 31.700 -0.397 0.000 0.792 399 c N 1.384 119.630 118.600 -0.591 0.000 2.345 399 c HA 0.527 5.096 4.570 -0.003 0.000 0.323 399 c C 0.192 173.979 174.090 -0.506 0.000 1.276 399 c CA -0.491 55.510 56.329 -0.548 0.000 1.543 399 c CB 1.295 43.570 42.510 -0.392 0.000 2.211 399 c HN 0.184 nan 8.230 nan 0.000 0.493 400 E N 1.700 121.500 120.200 -0.666 0.000 2.343 400 E HA 0.535 4.883 4.350 -0.003 0.000 0.270 400 E C -1.374 175.012 176.600 -0.357 0.000 0.895 400 E CA -0.671 55.402 56.400 -0.545 0.000 0.767 400 E CB 3.064 32.373 29.700 -0.652 0.000 1.248 400 E HN 0.640 nan 8.360 nan 0.000 0.440 401 I N 1.720 122.203 120.570 -0.145 0.000 2.378 401 I HA 0.194 4.363 4.170 -0.003 0.000 0.291 401 I C -0.804 175.382 176.117 0.116 0.000 0.992 401 I CA -0.894 60.409 61.300 0.005 0.000 1.154 401 I CB 1.205 39.177 38.000 -0.046 0.000 1.315 401 I HN 0.218 nan 8.210 nan 0.000 0.448 402 V N 10.423 130.472 119.914 0.224 0.000 2.521 402 V HA 0.096 4.214 4.120 -0.003 0.000 0.286 402 V C -1.490 174.692 176.094 0.147 0.000 1.034 402 V CA -0.667 61.750 62.300 0.194 0.000 1.045 402 V CB 0.778 32.693 31.823 0.152 0.000 0.974 402 V HN 0.748 nan 8.190 nan 0.000 0.480 403 P HA -0.129 nan 4.420 nan 0.000 0.215 403 P C 0.483 177.858 177.300 0.126 0.000 1.153 403 P CA 0.642 63.802 63.100 0.101 0.000 0.853 403 P CB 0.101 31.827 31.700 0.045 0.000 0.788 404 F N 0.661 120.639 119.950 0.046 0.000 2.571 404 F HA 0.328 4.854 4.527 -0.002 0.000 0.384 404 F C 1.502 177.343 175.800 0.068 0.000 1.058 404 F CA 1.054 59.084 58.000 0.050 0.000 1.200 404 F CB -0.472 38.537 39.000 0.015 0.000 1.077 404 F HN 0.266 nan 8.300 nan 0.000 0.558 405 G N 3.879 112.169 108.800 -0.849 0.000 2.168 405 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.263 405 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.263 405 G C 0.317 175.090 174.900 -0.211 0.000 0.977 405 G CA 0.067 44.797 45.100 -0.617 0.000 0.659 405 G HN 1.325 nan 8.290 nan 0.000 0.533 406 A N -0.071 122.688 122.820 -0.102 0.000 2.445 406 A HA 0.529 4.848 4.320 -0.003 0.000 0.242 406 A C 0.663 178.183 177.584 -0.106 0.000 1.075 406 A CA 0.636 52.673 52.037 0.001 0.000 0.777 406 A CB 0.278 19.376 19.000 0.164 0.000 1.013 406 A HN 0.585 nan 8.150 nan 0.000 0.493 407 E N 1.966 122.108 120.200 -0.097 0.000 1.802 407 E HA 0.115 4.463 4.350 -0.003 0.000 0.265 407 E C 1.152 177.457 176.600 -0.490 0.000 1.168 407 E CA 0.329 56.609 56.400 -0.201 0.000 1.033 407 E CB -0.010 29.629 29.700 -0.102 0.000 1.095 407 E HN 0.810 nan 8.360 nan 0.000 0.436 408 S N 1.655 116.938 115.700 -0.694 0.000 2.440 408 S HA -0.151 4.317 4.470 -0.003 0.000 0.238 408 S C 1.905 176.087 174.600 -0.697 0.000 1.010 408 S CA 0.795 58.260 58.200 -1.224 0.000 0.972 408 S CB -0.118 62.687 63.200 -0.658 0.000 0.774 408 S HN 0.523 nan 8.310 nan 0.000 0.501 409 G N 1.471 110.034 108.800 -0.396 0.000 2.479 409 G HA2 -0.120 3.839 3.960 -0.003 0.000 0.220 409 G HA3 -0.120 3.839 3.960 -0.003 0.000 0.220 409 G C 1.451 176.202 174.900 -0.248 0.000 1.115 409 G CA 0.542 45.498 45.100 -0.240 0.000 0.757 409 G HN 0.596 nan 8.290 nan 0.000 0.560 410 K N -0.725 119.448 120.400 -0.378 0.000 2.393 410 K HA 0.154 4.472 4.320 -0.003 0.000 0.193 410 K C 1.642 177.899 176.600 -0.572 0.000 1.026 410 K CA -0.306 55.664 56.287 -0.528 0.000 1.064 410 K CB 0.080 32.117 32.500 -0.771 0.000 0.833 410 K HN 0.218 nan 8.250 nan 0.000 0.521 411 Y N 1.761 121.828 120.300 -0.389 0.000 2.181 411 Y HA -0.203 4.344 4.550 -0.004 0.000 0.288 411 Y C 2.226 178.130 175.900 0.007 0.000 1.146 411 Y CA 0.798 58.773 58.100 -0.208 0.000 1.164 411 Y CB -0.628 37.836 38.460 0.007 0.000 0.982 411 Y HN 0.222 nan 8.280 nan 0.000 0.515 412 E N 0.432 120.757 120.200 0.209 0.000 2.085 412 E HA -0.286 4.063 4.350 -0.003 0.000 0.194 412 E C 2.196 178.902 176.600 0.176 0.000 0.994 412 E CA 1.505 58.034 56.400 0.216 0.000 0.801 412 E CB -0.091 29.681 29.700 0.120 0.000 0.743 412 E HN 0.625 nan 8.360 nan 0.000 0.453 413 E N -0.771 119.465 120.200 0.061 0.000 2.077 413 E HA -0.221 4.127 4.350 -0.003 0.000 0.193 413 E C 1.866 178.618 176.600 0.253 0.000 0.989 413 E CA 1.233 57.688 56.400 0.091 0.000 0.800 413 E CB -0.151 29.540 29.700 -0.014 0.000 0.746 413 E HN 0.326 nan 8.360 nan 0.000 0.452 414 Y N -0.367 119.989 120.300 0.094 0.000 2.200 414 Y HA -0.136 4.410 4.550 -0.007 0.000 0.290 414 Y C 2.132 178.044 175.900 0.019 0.000 1.137 414 Y CA 0.728 58.852 58.100 0.040 0.000 1.163 414 Y CB -0.992 37.393 38.460 -0.126 0.000 0.988 414 Y HN 0.118 nan 8.280 nan 0.000 0.518 415 F N -0.050 120.043 119.950 0.237 0.000 2.134 415 F HA -0.195 4.328 4.527 -0.006 0.000 0.299 415 F C 2.571 178.429 175.800 0.097 0.000 1.097 415 F CA 1.520 59.588 58.000 0.113 0.000 1.264 415 F CB -1.079 37.962 39.000 0.068 0.000 1.001 415 F HN -0.123 nan 8.300 nan 0.000 0.479 416 S N -0.795 115.090 115.700 0.308 0.000 2.370 416 S HA -0.274 4.195 4.470 -0.003 0.000 0.226 416 S C 1.838 176.560 174.600 0.203 0.000 1.033 416 S CA 1.579 59.903 58.200 0.208 0.000 1.011 416 S CB -0.795 62.506 63.200 0.170 0.000 0.852 416 S HN 0.514 nan 8.310 nan 0.000 0.457 417 Y N 2.324 122.692 120.300 0.114 0.000 2.070 417 Y HA -0.081 4.468 4.550 -0.003 0.000 0.279 417 Y C 1.918 177.852 175.900 0.057 0.000 1.134 417 Y CA 1.283 59.429 58.100 0.077 0.000 1.113 417 Y CB -0.850 37.657 38.460 0.079 0.000 0.981 417 Y HN 0.121 nan 8.280 nan 0.000 0.487 418 L N -0.607 120.442 121.223 -0.290 0.000 2.042 418 L HA -0.287 4.051 4.340 -0.003 0.000 0.210 418 L C 2.478 179.238 176.870 -0.184 0.000 1.076 418 L CA 1.536 56.130 54.840 -0.411 0.000 0.749 418 L CB -0.834 41.106 42.059 -0.198 0.000 0.893 418 L HN 0.361 nan 8.230 nan 0.000 0.432 419 c N -0.671 117.919 118.600 -0.017 0.000 2.491 419 c HA -0.040 4.528 4.570 -0.003 0.000 0.277 419 c C 2.895 176.976 174.090 -0.014 0.000 1.455 419 c CA 0.778 57.114 56.329 0.011 0.000 1.758 419 c CB -1.301 41.250 42.510 0.070 0.000 1.745 419 c HN 0.655 nan 8.230 nan 0.000 0.558 420 S N -0.222 115.459 115.700 -0.032 0.000 2.558 420 S HA 0.084 4.552 4.470 -0.003 0.000 0.217 420 S C 1.504 176.074 174.600 -0.050 0.000 0.975 420 S CA 0.585 58.774 58.200 -0.018 0.000 0.912 420 S CB -0.085 63.129 63.200 0.023 0.000 0.776 420 S HN 0.552 nan 8.310 nan 0.000 0.526 421 K N 0.881 121.213 120.400 -0.114 0.000 2.436 421 K HA 0.350 4.669 4.320 -0.003 0.000 0.198 421 K C 0.695 177.229 176.600 -0.111 0.000 1.174 421 K CA 0.664 56.875 56.287 -0.127 0.000 0.951 421 K CB 1.050 33.416 32.500 -0.223 0.000 1.040 421 K HN 0.490 nan 8.250 nan 0.000 0.536 422 V N -0.815 119.035 119.914 -0.107 0.000 3.141 422 V HA 0.502 4.620 4.120 -0.003 0.000 0.312 422 V C -1.134 174.940 176.094 -0.034 0.000 1.157 422 V CA -1.243 61.012 62.300 -0.075 0.000 1.041 422 V CB 2.212 33.976 31.823 -0.098 0.000 1.071 422 V HN -0.065 nan 8.190 nan 0.000 0.441 423 D N 0.764 121.158 120.400 -0.010 0.000 2.380 423 D HA 0.323 4.961 4.640 -0.003 0.000 0.230 423 D C 0.434 176.742 176.300 0.013 0.000 1.154 423 D CA -0.145 53.859 54.000 0.006 0.000 0.859 423 D CB 0.850 41.662 40.800 0.019 0.000 1.045 423 D HN 0.709 nan 8.370 nan 0.000 0.495 424 c N 2.841 121.448 118.600 0.012 0.000 2.524 424 c HA 0.020 4.588 4.570 -0.003 0.000 0.301 424 c C 2.390 176.489 174.090 0.016 0.000 1.296 424 c CA 0.386 56.727 56.329 0.020 0.000 1.683 424 c CB -1.978 40.544 42.510 0.019 0.000 1.764 424 c HN 0.740 nan 8.230 nan 0.000 0.597 425 S N 2.271 117.981 115.700 0.017 0.000 2.419 425 S HA -0.214 4.254 4.470 -0.003 0.000 0.235 425 S C 1.351 175.974 174.600 0.038 0.000 1.019 425 S CA 2.009 60.218 58.200 0.014 0.000 0.982 425 S CB -0.459 62.747 63.200 0.010 0.000 0.789 425 S HN 0.749 nan 8.310 nan 0.000 0.490 426 D N 2.390 122.835 120.400 0.074 0.000 2.350 426 D HA -0.074 4.564 4.640 -0.003 0.000 0.216 426 D C 1.556 177.954 176.300 0.164 0.000 0.968 426 D CA 0.946 55.028 54.000 0.137 0.000 0.894 426 D CB -0.679 40.258 40.800 0.229 0.000 0.909 426 D HN 0.810 nan 8.370 nan 0.000 0.520 427 I N -3.340 117.292 120.570 0.103 0.000 4.154 427 I HA 0.287 4.455 4.170 -0.003 0.000 0.334 427 I C 0.057 176.190 176.117 0.026 0.000 1.371 427 I CA -0.636 60.715 61.300 0.085 0.000 1.110 427 I CB 0.107 38.143 38.000 0.059 0.000 1.085 427 I HN -0.218 nan 8.210 nan 0.000 0.398 428 L N 2.912 124.144 121.223 0.014 0.000 2.416 428 L HA 0.563 4.902 4.340 -0.003 0.000 0.272 428 L C 0.346 177.248 176.870 0.054 0.000 1.161 428 L CA -0.175 54.657 54.840 -0.014 0.000 0.845 428 L CB 1.139 43.172 42.059 -0.043 0.000 1.119 428 L HN 0.356 nan 8.230 nan 0.000 0.464 429 A N 3.487 126.360 122.820 0.088 0.000 2.332 429 A HA 0.477 4.795 4.320 -0.003 0.000 0.300 429 A C -0.861 176.841 177.584 0.196 0.000 1.153 429 A CA -0.583 51.633 52.037 0.299 0.000 0.764 429 A CB 0.802 20.117 19.000 0.525 0.000 1.174 429 A HN 0.614 nan 8.150 nan 0.000 0.467 430 N N 2.394 121.063 118.700 -0.053 0.000 2.626 430 N HA 0.295 5.033 4.740 -0.003 0.000 0.249 430 N C 0.989 176.417 175.510 -0.136 0.000 1.021 430 N CA 0.312 53.294 53.050 -0.113 0.000 0.886 430 N CB 1.541 39.897 38.487 -0.218 0.000 1.149 430 N HN 0.631 nan 8.380 nan 0.000 0.517 431 G N 2.181 111.102 108.800 0.202 0.000 2.598 431 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.215 431 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.215 431 G C 1.303 176.220 174.900 0.028 0.000 1.131 431 G CA 0.519 45.720 45.100 0.169 0.000 0.785 431 G HN 0.493 nan 8.290 nan 0.000 0.539 432 K N 0.134 120.513 120.400 -0.034 0.000 2.031 432 K HA -0.054 4.265 4.320 -0.003 0.000 0.205 432 K C 2.639 179.180 176.600 -0.098 0.000 1.049 432 K CA 1.693 57.931 56.287 -0.080 0.000 0.939 432 K CB -0.144 32.274 32.500 -0.137 0.000 0.717 432 K HN 0.421 nan 8.250 nan 0.000 0.438 433 T N -3.264 111.207 114.554 -0.139 0.000 3.040 433 T HA 0.201 4.550 4.350 -0.003 0.000 0.250 433 T C 1.135 175.732 174.700 -0.172 0.000 1.058 433 T CA 0.279 62.297 62.100 -0.136 0.000 0.988 433 T CB 0.691 69.473 68.868 -0.144 0.000 0.993 433 T HN 0.315 nan 8.240 nan 0.000 0.519 434 G N 1.544 110.187 108.800 -0.262 0.000 2.246 434 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.273 434 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.273 434 G C -0.431 174.139 174.900 -0.551 0.000 1.055 434 G CA -0.066 44.849 45.100 -0.308 0.000 0.851 434 G HN 0.661 nan 8.290 nan 0.000 0.500 435 E N -0.499 119.227 120.200 -0.790 0.000 2.145 435 E HA 0.557 4.905 4.350 -0.003 0.000 0.270 435 E C -1.052 175.097 176.600 -0.751 0.000 0.906 435 E CA -0.705 55.358 56.400 -0.562 0.000 0.761 435 E CB 1.114 30.642 29.700 -0.287 0.000 1.116 435 E HN 0.348 nan 8.360 nan 0.000 0.408 436 Y N 0.415 120.710 120.300 -0.008 0.000 2.338 436 Y HA 0.385 4.936 4.550 0.002 0.000 0.333 436 Y C 0.742 176.638 175.900 -0.006 0.000 0.968 436 Y CA -1.011 57.096 58.100 0.012 0.000 1.123 436 Y CB 1.851 40.319 38.460 0.012 0.000 1.165 436 Y HN 0.570 nan 8.280 nan 0.000 0.452 437 G N 0.984 109.855 108.800 0.118 0.000 2.636 437 G HA2 0.047 4.006 3.960 -0.003 0.000 0.246 437 G HA3 0.047 4.006 3.960 -0.003 0.000 0.246 437 G C 0.792 175.696 174.900 0.007 0.000 1.216 437 G CA -0.315 44.818 45.100 0.055 0.000 0.854 437 G HN 0.870 nan 8.290 nan 0.000 0.572 438 E N -0.234 119.910 120.200 -0.092 0.000 2.171 438 E HA -0.156 4.192 4.350 -0.003 0.000 0.197 438 E C 0.748 176.995 176.600 -0.588 0.000 0.997 438 E CA 1.174 57.358 56.400 -0.360 0.000 0.810 438 E CB -0.111 29.286 29.700 -0.506 0.000 0.738 438 E HN 0.445 nan 8.360 nan 0.000 0.467 439 F N -0.149 119.823 119.950 0.036 0.000 2.708 439 F HA 0.179 4.702 4.527 -0.007 0.000 0.300 439 F C 1.722 177.545 175.800 0.037 0.000 1.118 439 F CA 0.067 58.085 58.000 0.029 0.000 1.307 439 F CB 0.669 39.680 39.000 0.019 0.000 0.986 439 F HN -0.013 nan 8.300 nan 0.000 0.522 440 S N -0.851 114.934 115.700 0.141 0.000 2.474 440 S HA -0.169 4.299 4.470 -0.003 0.000 0.235 440 S C 1.424 176.099 174.600 0.124 0.000 0.997 440 S CA 1.268 59.555 58.200 0.145 0.000 0.949 440 S CB -0.398 62.921 63.200 0.198 0.000 0.766 440 S HN 0.496 nan 8.310 nan 0.000 0.517 441 D N 0.127 120.578 120.400 0.084 0.000 2.339 441 D HA 0.130 4.769 4.640 -0.003 0.000 0.217 441 D C 0.509 176.825 176.300 0.026 0.000 1.050 441 D CA -0.332 53.682 54.000 0.025 0.000 0.856 441 D CB -0.977 39.808 40.800 -0.025 0.000 0.922 441 D HN 0.350 nan 8.370 nan 0.000 0.518 442 c N 1.399 120.054 118.600 0.092 0.000 2.563 442 c HA 0.503 5.071 4.570 -0.003 0.000 0.358 442 c C 1.320 175.448 174.090 0.064 0.000 1.336 442 c CA -0.672 55.711 56.329 0.090 0.000 2.454 442 c CB 0.913 43.507 42.510 0.141 0.000 2.448 442 c HN 0.438 nan 8.230 nan 0.000 0.670 443 S N 0.722 116.453 115.700 0.052 0.000 2.589 443 S HA 0.133 4.602 4.470 -0.003 0.000 0.265 443 S C 0.893 175.524 174.600 0.052 0.000 1.342 443 S CA -0.468 57.760 58.200 0.047 0.000 1.005 443 S CB 0.392 63.595 63.200 0.004 0.000 0.909 443 S HN 0.506 nan 8.310 nan 0.000 0.555 444 V N 1.736 121.691 119.914 0.068 0.000 2.332 444 V HA -0.160 3.958 4.120 -0.003 0.000 0.248 444 V C 2.587 178.672 176.094 -0.014 0.000 1.055 444 V CA 2.377 64.740 62.300 0.105 0.000 1.038 444 V CB -1.366 30.567 31.823 0.183 0.000 0.651 444 V HN 0.870 nan 8.190 nan 0.000 0.450 445 E N -0.134 120.025 120.200 -0.068 0.000 2.106 445 E HA -0.200 4.149 4.350 -0.003 0.000 0.192 445 E C 2.276 178.822 176.600 -0.090 0.000 0.984 445 E CA 0.989 57.318 56.400 -0.120 0.000 0.806 445 E CB -0.292 29.378 29.700 -0.051 0.000 0.750 445 E HN 0.653 nan 8.360 nan 0.000 0.458 446 Q N 0.446 120.219 119.800 -0.044 0.000 2.084 446 Q HA -0.136 4.203 4.340 -0.003 0.000 0.202 446 Q C 1.940 177.913 176.000 -0.045 0.000 0.978 446 Q CA 1.342 57.116 55.803 -0.048 0.000 0.844 446 Q CB -0.055 28.673 28.738 -0.016 0.000 0.898 446 Q HN 0.167 nan 8.270 nan 0.000 0.426 447 K N 0.406 120.823 120.400 0.028 0.000 2.026 447 K HA -0.129 4.189 4.320 -0.003 0.000 0.208 447 K C 2.075 178.734 176.600 0.097 0.000 1.048 447 K CA 1.057 57.407 56.287 0.105 0.000 0.929 447 K CB -0.150 32.483 32.500 0.221 0.000 0.713 447 K HN 0.146 nan 8.250 nan 0.000 0.439 448 L N 0.834 122.046 121.223 -0.019 0.000 2.042 448 L HA -0.224 4.115 4.340 -0.003 0.000 0.210 448 L C 2.412 179.168 176.870 -0.191 0.000 1.076 448 L CA 1.195 55.887 54.840 -0.246 0.000 0.749 448 L CB -0.395 41.376 42.059 -0.481 0.000 0.893 448 L HN 0.134 nan 8.230 nan 0.000 0.432 449 S N -0.013 115.581 115.700 -0.175 0.000 2.368 449 S HA -0.192 4.276 4.470 -0.003 0.000 0.225 449 S C 1.823 176.312 174.600 -0.184 0.000 1.030 449 S CA 1.334 59.416 58.200 -0.197 0.000 0.999 449 S CB -0.399 62.682 63.200 -0.198 0.000 0.844 449 S HN 0.263 nan 8.310 nan 0.000 0.459 450 L N 2.021 123.147 121.223 -0.162 0.000 2.017 450 L HA -0.121 4.217 4.340 -0.003 0.000 0.208 450 L C 2.213 179.007 176.870 -0.126 0.000 1.073 450 L CA 1.815 56.550 54.840 -0.176 0.000 0.745 450 L CB -0.744 41.189 42.059 -0.210 0.000 0.894 450 L HN 0.149 nan 8.230 nan 0.000 0.432 451 Q N -0.772 118.979 119.800 -0.082 0.000 2.123 451 Q HA -0.124 4.214 4.340 -0.003 0.000 0.199 451 Q C 2.263 178.195 176.000 -0.113 0.000 0.966 451 Q CA 1.364 57.124 55.803 -0.071 0.000 0.845 451 Q CB -0.753 27.978 28.738 -0.011 0.000 0.907 451 Q HN 0.476 nan 8.270 nan 0.000 0.439 452 L N 0.852 121.993 121.223 -0.136 0.000 2.046 452 L HA -0.098 4.240 4.340 -0.003 0.000 0.208 452 L C 2.088 178.902 176.870 -0.092 0.000 1.077 452 L CA 1.696 56.454 54.840 -0.136 0.000 0.747 452 L CB -0.682 41.272 42.059 -0.176 0.000 0.896 452 L HN -0.001 nan 8.230 nan 0.000 0.432 453 S N -0.521 115.110 115.700 -0.116 0.000 2.368 453 S HA -0.184 4.285 4.470 -0.003 0.000 0.224 453 S C 1.889 176.481 174.600 -0.014 0.000 1.029 453 S CA 1.396 59.553 58.200 -0.072 0.000 0.988 453 S CB -0.208 62.908 63.200 -0.140 0.000 0.838 453 S HN 0.432 nan 8.310 nan 0.000 0.462 454 K N 0.698 121.056 120.400 -0.069 0.000 2.074 454 K HA -0.114 4.204 4.320 -0.003 0.000 0.209 454 K C 2.052 178.585 176.600 -0.113 0.000 1.048 454 K CA 1.209 57.445 56.287 -0.085 0.000 0.926 454 K CB -0.341 32.104 32.500 -0.091 0.000 0.713 454 K HN 0.163 nan 8.250 nan 0.000 0.444 455 L N 0.152 121.315 121.223 -0.099 0.000 2.027 455 L HA -0.165 4.173 4.340 -0.003 0.000 0.206 455 L C 2.118 178.956 176.870 -0.053 0.000 1.074 455 L CA 1.590 56.361 54.840 -0.115 0.000 0.745 455 L CB -0.739 41.240 42.059 -0.133 0.000 0.898 455 L HN 0.191 nan 8.230 nan 0.000 0.433 456 Y N -0.257 119.982 120.300 -0.101 0.000 2.114 456 Y HA -0.357 4.190 4.550 -0.005 0.000 0.282 456 Y C 2.623 178.494 175.900 -0.049 0.000 1.165 456 Y CA 2.160 60.228 58.100 -0.053 0.000 1.148 456 Y CB -0.819 37.625 38.460 -0.028 0.000 0.972 456 Y HN 0.325 nan 8.280 nan 0.000 0.504 457 C N 0.359 119.621 119.300 -0.064 0.000 2.440 457 C HA -0.098 4.360 4.460 -0.003 0.000 0.278 457 C C 2.680 177.545 174.990 -0.209 0.000 1.295 457 C CA 1.232 60.169 59.018 -0.135 0.000 1.738 457 C CB -1.095 26.637 27.740 -0.014 0.000 1.987 457 C HN 0.579 nan 8.230 nan 0.000 0.492 458 K N 1.053 121.284 120.400 -0.282 0.000 2.026 458 K HA -0.115 4.204 4.320 -0.003 0.000 0.208 458 K C 1.798 178.257 176.600 -0.236 0.000 1.048 458 K CA 1.537 57.582 56.287 -0.404 0.000 0.929 458 K CB -0.252 31.936 32.500 -0.521 0.000 0.713 458 K HN 0.436 nan 8.250 nan 0.000 0.439 459 I N 0.266 120.716 120.570 -0.200 0.000 2.208 459 I HA -0.176 3.992 4.170 -0.003 0.000 0.245 459 I C 1.381 177.398 176.117 -0.168 0.000 1.097 459 I CA 1.333 62.543 61.300 -0.151 0.000 1.363 459 I CB -0.444 37.488 38.000 -0.113 0.000 1.051 459 I HN 0.610 nan 8.210 nan 0.000 0.413 460 G N 0.488 109.134 108.800 -0.256 0.000 2.198 460 G HA2 -0.301 3.658 3.960 -0.003 0.000 0.260 460 G HA3 -0.301 3.658 3.960 -0.003 0.000 0.260 460 G C 0.938 175.718 174.900 -0.200 0.000 1.025 460 G CA 0.436 45.397 45.100 -0.230 0.000 0.769 460 G HN 0.568 nan 8.290 nan 0.000 0.507 461 A N -0.000 122.680 122.820 -0.234 0.000 2.119 461 A HA 0.308 4.626 4.320 -0.003 0.000 0.217 461 A C 1.672 179.185 177.584 -0.119 0.000 1.153 461 A CA 1.539 53.495 52.037 -0.135 0.000 0.692 461 A CB -0.283 18.672 19.000 -0.075 0.000 0.799 461 A HN 1.840 nan 8.150 nan 0.000 0.458 462 N N -0.400 118.174 118.700 -0.210 0.000 2.721 462 N HA -0.178 4.561 4.740 -0.003 0.000 0.249 462 N C -0.244 175.278 175.510 0.020 0.000 1.072 462 N CA 1.340 54.353 53.050 -0.061 0.000 0.710 462 N CB -1.021 37.446 38.487 -0.034 0.000 0.993 462 N HN 0.721 nan 8.380 nan 0.000 0.547 463 D N -1.356 119.089 120.400 0.074 0.000 2.513 463 D HA 0.193 4.832 4.640 -0.003 0.000 0.222 463 D C 0.481 176.785 176.300 0.007 0.000 1.210 463 D CA -0.052 53.970 54.000 0.037 0.000 0.825 463 D CB -0.064 40.760 40.800 0.040 0.000 1.037 463 D HN 0.430 nan 8.370 nan 0.000 0.506 464 R N -0.673 119.814 120.500 -0.021 0.000 3.953 464 R HA -0.261 4.078 4.340 -0.003 0.000 0.340 464 R C -0.545 175.720 176.300 -0.058 0.000 1.195 464 R CA 0.990 56.826 56.100 -0.440 0.000 0.929 464 R CB -3.070 26.713 30.300 -0.860 0.000 1.402 464 R HN 0.453 nan 8.270 nan 0.000 0.540 465 H N 0.335 119.466 119.070 0.102 0.000 2.761 465 H HA 0.297 4.851 4.556 -0.003 0.000 0.284 465 H C -0.279 175.152 175.328 0.171 0.000 1.105 465 H CA -0.563 55.545 56.048 0.100 0.000 1.352 465 H CB 0.496 30.306 29.762 0.081 0.000 1.423 465 H HN 0.237 nan 8.280 nan 0.000 0.464 466 c N 8.683 127.081 118.600 -0.337 0.000 2.566 466 c HA 0.172 4.741 4.570 -0.003 0.000 0.393 466 c C -1.588 172.282 174.090 -0.367 0.000 1.309 466 c CA -1.164 55.009 56.329 -0.259 0.000 1.801 466 c CB 0.310 42.663 42.510 -0.261 0.000 2.493 466 c HN 0.753 nan 8.230 nan 0.000 0.575 467 P HA 0.235 nan 4.420 nan 0.000 0.226 467 P C -0.712 176.607 177.300 0.033 0.000 1.783 467 P CA 0.213 63.313 63.100 0.000 0.000 0.980 467 P CB -0.028 31.758 31.700 0.143 0.000 1.967 468 L N 1.402 122.555 121.223 -0.116 0.000 2.543 468 L HA 0.414 4.753 4.340 -0.003 0.000 0.265 468 L C -0.984 175.757 176.870 -0.214 0.000 0.945 468 L CA -0.430 54.300 54.840 -0.184 0.000 0.869 468 L CB 1.882 43.786 42.059 -0.258 0.000 1.294 468 L HN -0.122 nan 8.230 nan 0.000 0.405 469 N N 4.406 122.984 118.700 -0.204 0.000 2.602 469 N HA 0.278 5.016 4.740 -0.003 0.000 0.238 469 N C -1.325 174.136 175.510 -0.080 0.000 1.084 469 N CA -0.031 52.962 53.050 -0.096 0.000 0.952 469 N CB 0.666 39.127 38.487 -0.044 0.000 1.244 469 N HN 0.591 nan 8.380 nan 0.000 0.512 470 D N 1.008 121.370 120.400 -0.063 0.000 2.837 470 D HA 0.044 4.682 4.640 -0.003 0.000 0.220 470 D C 0.667 176.992 176.300 0.041 0.000 1.236 470 D CA -0.365 53.651 54.000 0.028 0.000 0.838 470 D CB 1.947 42.769 40.800 0.036 0.000 1.647 470 D HN 0.264 nan 8.370 nan 0.000 0.486 471 K N 1.734 122.176 120.400 0.071 0.000 2.360 471 K HA -0.085 4.233 4.320 -0.003 0.000 0.201 471 K C 0.593 177.243 176.600 0.084 0.000 1.046 471 K CA 0.925 57.254 56.287 0.069 0.000 0.945 471 K CB 0.014 32.555 32.500 0.067 0.000 0.750 471 K HN 0.085 nan 8.250 nan 0.000 0.464 472 N N 0.759 119.518 118.700 0.100 0.000 2.336 472 N HA 0.057 4.795 4.740 -0.003 0.000 0.189 472 N C -0.643 174.964 175.510 0.161 0.000 1.113 472 N CA 0.042 53.169 53.050 0.128 0.000 0.858 472 N CB 0.579 39.150 38.487 0.140 0.000 0.970 472 N HN -0.061 nan 8.380 nan 0.000 0.471 473 V N 1.624 121.597 119.914 0.097 0.000 2.546 473 V HA 0.307 4.425 4.120 -0.003 0.000 0.284 473 V C -0.501 175.680 176.094 0.146 0.000 1.050 473 V CA -0.408 61.917 62.300 0.041 0.000 0.981 473 V CB 0.251 32.025 31.823 -0.082 0.000 0.990 473 V HN 0.283 nan 8.190 nan 0.000 0.474 474 Y N 2.882 123.142 120.300 -0.066 0.000 2.609 474 Y HA 0.660 5.209 4.550 -0.002 0.000 0.336 474 Y C -1.250 174.621 175.900 -0.048 0.000 1.129 474 Y CA -1.778 56.303 58.100 -0.031 0.000 1.040 474 Y CB 1.314 39.766 38.460 -0.012 0.000 1.310 474 Y HN 0.466 nan 8.280 nan 0.000 0.460 475 F N 3.623 123.495 119.950 -0.130 0.000 2.438 475 F HA 0.362 4.886 4.527 -0.004 0.000 0.356 475 F C -0.036 175.713 175.800 -0.085 0.000 1.099 475 F CA -0.279 57.580 58.000 -0.234 0.000 1.185 475 F CB 0.628 39.524 39.000 -0.174 0.000 1.115 475 F HN 0.708 nan 8.300 nan 0.000 0.526 476 N N 6.514 124.722 118.700 -0.821 0.000 2.437 476 N HA 0.139 4.877 4.740 -0.003 0.000 0.243 476 N C 0.504 175.818 175.510 -0.327 0.000 1.041 476 N CA -0.104 52.718 53.050 -0.380 0.000 0.940 476 N CB 0.495 38.714 38.487 -0.447 0.000 1.133 476 N HN 0.842 nan 8.380 nan 0.000 0.506 477 L N 2.040 123.286 121.223 0.039 0.000 2.265 477 L HA -0.067 4.271 4.340 -0.003 0.000 0.215 477 L C 2.028 178.928 176.870 0.049 0.000 1.117 477 L CA 0.862 55.781 54.840 0.131 0.000 0.782 477 L CB -0.210 41.952 42.059 0.171 0.000 0.914 477 L HN 0.661 nan 8.230 nan 0.000 0.441 478 E N 0.305 120.510 120.200 0.008 0.000 2.265 478 E HA -0.230 4.118 4.350 -0.003 0.000 0.196 478 E C 2.159 178.748 176.600 -0.018 0.000 0.996 478 E CA 1.179 57.579 56.400 0.001 0.000 0.832 478 E CB 0.109 29.810 29.700 0.002 0.000 0.756 478 E HN 0.528 nan 8.360 nan 0.000 0.491 479 S N -0.148 115.505 115.700 -0.078 0.000 2.507 479 S HA -0.079 4.390 4.470 -0.003 0.000 0.235 479 S C 1.729 176.345 174.600 0.028 0.000 0.988 479 S CA 0.525 58.685 58.200 -0.068 0.000 0.944 479 S CB -0.208 62.858 63.200 -0.224 0.000 0.762 479 S HN 0.329 nan 8.310 nan 0.000 0.526 480 L N 0.192 121.449 121.223 0.057 0.000 2.567 480 L HA 0.219 4.557 4.340 -0.003 0.000 0.225 480 L C 0.595 177.501 176.870 0.061 0.000 1.119 480 L CA 0.059 54.958 54.840 0.099 0.000 0.871 480 L CB -0.183 41.960 42.059 0.141 0.000 1.036 480 L HN 0.245 nan 8.230 nan 0.000 0.459 481 Q N 2.294 122.115 119.800 0.035 0.000 2.294 481 Q HA 0.288 4.626 4.340 -0.003 0.000 0.257 481 Q C -2.053 173.935 176.000 -0.019 0.000 0.955 481 Q CA -1.762 54.047 55.803 0.010 0.000 0.936 481 Q CB 0.832 29.572 28.738 0.004 0.000 1.188 481 Q HN 0.036 nan 8.270 nan 0.000 0.420 482 P HA 0.135 nan 4.420 nan 0.000 0.271 482 P C -0.269 176.951 177.300 -0.134 0.000 1.216 482 P CA -0.248 62.793 63.100 -0.098 0.000 0.776 482 P CB 0.879 32.533 31.700 -0.076 0.000 0.881 483 L N 2.386 123.466 121.223 -0.239 0.000 2.410 483 L HA 0.143 4.481 4.340 -0.003 0.000 0.273 483 L C 1.602 178.381 176.870 -0.152 0.000 1.152 483 L CA -0.144 54.573 54.840 -0.206 0.000 0.855 483 L CB 0.130 42.006 42.059 -0.305 0.000 1.129 483 L HN 0.525 nan 8.230 nan 0.000 0.463 484 T N -0.360 114.137 114.554 -0.095 0.000 2.816 484 T HA 0.166 4.514 4.350 -0.003 0.000 0.282 484 T C 0.388 175.051 174.700 -0.062 0.000 0.993 484 T CA -0.799 61.260 62.100 -0.069 0.000 0.994 484 T CB 1.536 70.377 68.868 -0.045 0.000 1.025 484 T HN 0.538 nan 8.240 nan 0.000 0.529 485 S N 0.676 116.348 115.700 -0.047 0.000 2.448 485 S HA 0.262 4.730 4.470 -0.003 0.000 0.279 485 S C -0.438 174.147 174.600 -0.025 0.000 1.195 485 S CA -0.538 57.641 58.200 -0.035 0.000 1.051 485 S CB -0.274 62.909 63.200 -0.028 0.000 0.948 485 S HN 0.788 nan 8.310 nan 0.000 0.493 486 E N 3.857 124.044 120.200 -0.021 0.000 2.402 486 E HA 0.330 4.679 4.350 -0.003 0.000 0.244 486 E C -0.348 176.240 176.600 -0.021 0.000 0.945 486 E CA -0.278 56.108 56.400 -0.023 0.000 0.774 486 E CB 1.317 31.008 29.700 -0.015 0.000 1.296 486 E HN 0.586 nan 8.360 nan 0.000 0.414 487 S N 3.841 119.522 115.700 -0.033 0.000 2.558 487 S HA -0.022 4.446 4.470 -0.003 0.000 0.291 487 S C 1.462 176.058 174.600 -0.007 0.000 1.306 487 S CA -0.072 58.112 58.200 -0.026 0.000 1.056 487 S CB 0.127 63.297 63.200 -0.049 0.000 0.836 487 S HN 0.628 nan 8.310 nan 0.000 0.504 488 I N 1.733 122.305 120.570 0.005 0.000 3.444 488 I HA 0.183 4.352 4.170 -0.003 0.000 0.287 488 I C 0.902 177.040 176.117 0.035 0.000 1.302 488 I CA 0.271 61.582 61.300 0.019 0.000 1.368 488 I CB -0.619 37.393 38.000 0.020 0.000 1.048 488 I HN 0.458 nan 8.210 nan 0.000 0.487 489 c N 0.606 119.226 118.600 0.035 0.000 2.884 489 c HA 0.180 4.748 4.570 -0.003 0.000 0.287 489 c C 2.362 176.512 174.090 0.100 0.000 1.310 489 c CA -0.422 55.948 56.329 0.068 0.000 1.725 489 c CB -0.907 41.643 42.510 0.067 0.000 2.060 489 c HN 0.511 nan 8.230 nan 0.000 0.618 490 K N 1.977 122.414 120.400 0.062 0.000 2.063 490 K HA -0.157 4.162 4.320 -0.003 0.000 0.208 490 K C 1.506 178.199 176.600 0.154 0.000 1.048 490 K CA 1.542 57.875 56.287 0.077 0.000 0.928 490 K CB -0.036 32.480 32.500 0.026 0.000 0.713 490 K HN 0.467 nan 8.250 nan 0.000 0.442 491 N N 0.561 119.332 118.700 0.117 0.000 2.142 491 N HA -0.132 4.607 4.740 -0.003 0.000 0.186 491 N C 1.918 177.519 175.510 0.152 0.000 1.023 491 N CA 1.096 54.216 53.050 0.117 0.000 0.852 491 N CB -0.467 38.068 38.487 0.080 0.000 0.998 491 N HN 0.000 nan 8.380 nan 0.000 0.424 492 V N 1.211 121.228 119.914 0.172 0.000 2.343 492 V HA -0.195 3.923 4.120 -0.003 0.000 0.247 492 V C 2.017 178.223 176.094 0.186 0.000 1.051 492 V CA 1.203 63.631 62.300 0.213 0.000 1.036 492 V CB -0.706 31.242 31.823 0.209 0.000 0.654 492 V HN 0.145 nan 8.190 nan 0.000 0.451 493 F N 1.564 121.544 119.950 0.049 0.000 2.095 493 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 493 F C 2.213 178.032 175.800 0.032 0.000 1.104 493 F CA 2.179 60.193 58.000 0.024 0.000 1.232 493 F CB -0.294 38.712 39.000 0.010 0.000 0.987 493 F HN 0.219 nan 8.300 nan 0.000 0.475 494 D N -0.238 120.291 120.400 0.215 0.000 2.123 494 D HA -0.164 4.475 4.640 -0.003 0.000 0.196 494 D C 2.504 178.813 176.300 0.016 0.000 0.992 494 D CA 1.658 55.721 54.000 0.104 0.000 0.833 494 D CB -0.568 40.310 40.800 0.131 0.000 0.954 494 D HN 0.266 nan 8.370 nan 0.000 0.455 495 S N 0.346 116.087 115.700 0.068 0.000 2.359 495 S HA -0.114 4.354 4.470 -0.003 0.000 0.224 495 S C 1.978 176.605 174.600 0.045 0.000 1.035 495 S CA 0.574 58.836 58.200 0.104 0.000 1.018 495 S CB -0.044 63.298 63.200 0.236 0.000 0.876 495 S HN 0.200 nan 8.310 nan 0.000 0.448 496 I N 1.571 122.112 120.570 -0.048 0.000 2.315 496 I HA -0.053 4.115 4.170 -0.003 0.000 0.248 496 I C 2.461 178.452 176.117 -0.210 0.000 1.117 496 I CA 1.108 62.313 61.300 -0.158 0.000 1.404 496 I CB -1.208 36.646 38.000 -0.244 0.000 1.071 496 I HN 0.276 nan 8.210 nan 0.000 0.419 497 R N 1.186 121.479 120.500 -0.345 0.000 2.081 497 R HA -0.224 4.114 4.340 -0.003 0.000 0.235 497 R C 2.096 178.346 176.300 -0.083 0.000 1.131 497 R CA 2.026 57.943 56.100 -0.304 0.000 0.960 497 R CB -0.259 29.780 30.300 -0.435 0.000 0.856 497 R HN 0.313 nan 8.270 nan 0.000 0.436 498 N N 0.540 119.213 118.700 -0.046 0.000 2.142 498 N HA -0.112 4.626 4.740 -0.003 0.000 0.186 498 N C 1.754 177.295 175.510 0.051 0.000 1.023 498 N CA 1.413 54.479 53.050 0.028 0.000 0.852 498 N CB -0.102 38.403 38.487 0.030 0.000 0.998 498 N HN 0.263 nan 8.380 nan 0.000 0.424 499 I N -0.237 120.352 120.570 0.031 0.000 2.315 499 I HA -0.214 3.954 4.170 -0.003 0.000 0.248 499 I C 2.087 178.232 176.117 0.046 0.000 1.117 499 I CA 1.527 62.851 61.300 0.040 0.000 1.404 499 I CB -0.456 37.568 38.000 0.040 0.000 1.071 499 I HN 0.383 nan 8.210 nan 0.000 0.419 500 T N -2.268 112.305 114.554 0.032 0.000 2.937 500 T HA -0.193 4.156 4.350 -0.003 0.000 0.260 500 T C 1.879 176.675 174.700 0.160 0.000 1.051 500 T CA 0.772 62.904 62.100 0.053 0.000 1.141 500 T CB -0.647 68.223 68.868 0.002 0.000 0.879 500 T HN 0.339 nan 8.240 nan 0.000 0.459 501 Y N 2.538 122.847 120.300 0.014 0.000 2.286 501 Y HA 0.288 4.837 4.550 -0.002 0.000 0.293 501 Y C 0.533 176.404 175.900 -0.049 0.000 1.124 501 Y CA 0.504 58.611 58.100 0.011 0.000 1.178 501 Y CB 0.096 38.536 38.460 -0.032 0.000 1.010 501 Y HN 0.142 nan 8.280 nan 0.000 0.536 502 N N 1.245 119.944 118.700 -0.001 0.000 3.044 502 N HA 0.043 4.781 4.740 -0.003 0.000 0.254 502 N C -0.420 174.986 175.510 -0.173 0.000 1.253 502 N CA -0.049 52.891 53.050 -0.183 0.000 0.944 502 N CB -0.192 38.262 38.487 -0.055 0.000 1.217 502 N HN 0.615 nan 8.380 nan 0.000 0.498 503 H N -0.930 118.029 119.070 -0.185 0.000 2.505 503 H HA 0.261 4.814 4.556 -0.006 0.000 0.289 503 H C 0.836 176.077 175.328 -0.145 0.000 1.052 503 H CA 0.131 56.098 56.048 -0.134 0.000 1.156 503 H CB 0.426 30.118 29.762 -0.116 0.000 1.507 503 H HN 0.475 nan 8.280 nan 0.000 0.548 504 G N 1.442 110.021 108.800 -0.368 0.000 2.141 504 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.231 504 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.231 504 G C -0.433 174.296 174.900 -0.285 0.000 0.984 504 G CA 0.180 45.108 45.100 -0.287 0.000 0.660 504 G HN 0.547 nan 8.290 nan 0.000 0.525 505 D N 0.436 120.548 120.400 -0.480 0.000 2.456 505 D HA 0.534 5.173 4.640 -0.003 0.000 0.219 505 D C 0.574 176.676 176.300 -0.330 0.000 1.126 505 D CA -0.450 53.384 54.000 -0.278 0.000 0.890 505 D CB -0.081 40.613 40.800 -0.178 0.000 1.025 505 D HN 0.302 nan 8.370 nan 0.000 0.511 506 Y N 0.000 120.228 120.300 -0.120 0.000 2.660 506 Y HA 0.000 4.546 4.550 -0.007 0.000 0.201 506 Y CA 0.000 58.041 58.100 -0.098 0.000 1.940 506 Y CB 0.000 38.419 38.460 -0.068 0.000 1.050 506 Y HN 0.000 nan 8.280 nan 0.000 0.758