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 1ldn_1_D DATA FIRST_RESID 15 DATA SEQUENCE MKNNGGARVV VIGAGFVGAS YVFALMNQGI ADEIVLIDAN ESKAIGDAMD DATA SEQUENCE FNHGKVFAPK PVDIWHGDYD DCRDADLVVI CAGANQKPGE TRLDLVDKNI DATA SEQUENCE AIFRSIVESV MASGFQGLFL VATNPVDILT YATWKFSGLP HERVIGSGTI DATA SEQUENCE LDTARFRFLL GEYFSVAPQN VHAYIIGEHG DTELPVWSQA YIGVMPIRKL DATA SEQUENCE VESKGEEAQK DLERIFVNVR DAAYQIIEKK GATYYGIAMG LARVTRAILH DATA SEQUENCE NENAILTVSA YLDGLYGERD VYIGVPAVIN RNGIREVIEI ELNDDEKNRF DATA SEQUENCE HHSAATLKSV LARAFT 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 15 M HA 0.000 nan 4.480 nan 0.000 0.227 15 M C 0.000 176.341 176.300 0.069 0.000 1.140 15 M CA 0.000 55.326 55.300 0.043 0.000 0.988 15 M CB 0.000 32.622 32.600 0.037 0.000 1.302 16 K N 0.303 120.743 120.400 0.066 0.000 2.352 16 K HA 0.256 4.574 4.320 -0.003 0.000 0.194 16 K C 0.475 177.143 176.600 0.114 0.000 1.038 16 K CA 0.611 56.964 56.287 0.110 0.000 1.023 16 K CB 0.312 32.864 32.500 0.087 0.000 0.840 16 K HN 0.390 nan 8.250 nan 0.000 0.519 17 N N 2.251 120.979 118.700 0.047 0.000 3.112 17 N HA 0.067 4.805 4.740 -0.003 0.000 0.270 17 N C -1.379 174.139 175.510 0.012 0.000 1.385 17 N CA -0.077 52.969 53.050 -0.006 0.000 0.986 17 N CB 0.150 38.614 38.487 -0.039 0.000 1.261 17 N HN 0.084 nan 8.380 nan 0.000 0.495 18 N N 0.757 119.492 118.700 0.057 0.000 2.607 18 N HA -0.194 4.544 4.740 -0.003 0.000 0.285 18 N C 0.587 176.128 175.510 0.052 0.000 1.151 18 N CA 1.166 54.261 53.050 0.076 0.000 0.749 18 N CB -1.217 37.296 38.487 0.044 0.000 0.923 18 N HN 0.669 nan 8.380 nan 0.000 0.552 19 G N -2.242 106.593 108.800 0.058 0.000 4.665 19 G HA2 0.408 4.366 3.960 -0.003 0.000 0.219 19 G HA3 0.408 4.366 3.960 -0.003 0.000 0.219 19 G C 0.351 175.276 174.900 0.041 0.000 0.664 19 G CA 0.106 45.230 45.100 0.040 0.000 0.907 19 G HN 0.828 nan 8.290 nan 0.000 0.689 20 G N 0.004 108.836 108.800 0.053 0.000 3.008 20 G HA2 0.679 4.637 3.960 -0.003 0.000 0.181 20 G HA3 0.679 4.637 3.960 -0.003 0.000 0.181 20 G C 0.061 174.989 174.900 0.047 0.000 1.309 20 G CA 0.178 45.307 45.100 0.049 0.000 1.009 20 G HN 1.067 nan 8.290 nan 0.000 0.584 21 A N 0.227 123.072 122.820 0.042 0.000 2.666 21 A HA 0.566 4.884 4.320 -0.003 0.000 0.312 21 A C 0.484 178.074 177.584 0.011 0.000 1.471 21 A CA -0.393 51.661 52.037 0.029 0.000 1.134 21 A CB -0.383 18.637 19.000 0.033 0.000 1.129 21 A HN 0.638 nan 8.150 nan 0.000 0.539 22 R N 2.261 122.768 120.500 0.012 0.000 2.207 22 R HA 0.544 4.882 4.340 -0.003 0.000 0.334 22 R C -1.670 174.601 176.300 -0.049 0.000 1.013 22 R CA -0.165 55.919 56.100 -0.027 0.000 0.858 22 R CB 1.059 31.365 30.300 0.010 0.000 1.094 22 R HN 0.246 nan 8.270 nan 0.000 0.457 23 V N 5.815 125.674 119.914 -0.091 0.000 2.398 23 V HA 0.343 4.461 4.120 -0.003 0.000 0.286 23 V C -0.602 175.413 176.094 -0.131 0.000 1.026 23 V CA -0.728 61.530 62.300 -0.070 0.000 0.868 23 V CB 1.864 33.671 31.823 -0.027 0.000 0.982 23 V HN 0.640 nan 8.190 nan 0.000 0.443 24 V N 6.413 126.246 119.914 -0.134 0.000 2.370 24 V HA 0.403 4.521 4.120 -0.003 0.000 0.283 24 V C -0.157 175.865 176.094 -0.119 0.000 1.023 24 V CA -0.522 61.665 62.300 -0.188 0.000 0.857 24 V CB 1.930 33.609 31.823 -0.240 0.000 0.985 24 V HN 0.591 nan 8.190 nan 0.000 0.443 25 V N 7.067 126.922 119.914 -0.097 0.000 2.350 25 V HA 0.453 4.572 4.120 -0.003 0.000 0.276 25 V C -0.011 176.042 176.094 -0.069 0.000 1.028 25 V CA -0.306 61.983 62.300 -0.019 0.000 0.860 25 V CB 1.313 33.189 31.823 0.088 0.000 0.990 25 V HN 0.655 nan 8.190 nan 0.000 0.453 26 I N 4.412 124.941 120.570 -0.067 0.000 2.307 26 I HA 0.678 4.847 4.170 -0.003 0.000 0.289 26 I C 0.788 176.883 176.117 -0.036 0.000 1.021 26 I CA -0.316 60.937 61.300 -0.079 0.000 1.224 26 I CB 1.282 39.235 38.000 -0.077 0.000 1.376 26 I HN 0.836 nan 8.210 nan 0.000 0.470 27 G N 4.705 113.488 108.800 -0.029 0.000 2.860 27 G HA2 0.041 3.999 3.960 -0.003 0.000 0.547 27 G HA3 0.041 3.999 3.960 -0.003 0.000 0.547 27 G C -0.130 174.769 174.900 -0.002 0.000 1.103 27 G CA -0.314 44.780 45.100 -0.011 0.000 1.126 27 G HN 0.978 nan 8.290 nan 0.000 0.490 28 A N 1.534 124.343 122.820 -0.019 0.000 3.260 28 A HA 0.775 5.093 4.320 -0.003 0.000 0.268 28 A C 1.359 178.895 177.584 -0.080 0.000 1.491 28 A CA 1.089 53.120 52.037 -0.009 0.000 1.181 28 A CB -0.179 18.823 19.000 0.003 0.000 1.137 28 A HN 1.903 nan 8.150 nan 0.000 0.642 29 G N -0.698 108.033 108.800 -0.115 0.000 2.849 29 G HA2 0.459 4.417 3.960 -0.003 0.000 0.174 29 G HA3 0.459 4.417 3.960 -0.003 0.000 0.174 29 G C 0.599 175.327 174.900 -0.288 0.000 1.370 29 G CA -0.433 44.481 45.100 -0.310 0.000 1.040 29 G HN 0.173 nan 8.290 nan 0.000 0.582 30 F N -0.212 119.601 119.950 -0.229 0.000 2.043 30 F HA -0.131 4.393 4.527 -0.005 0.000 0.297 30 F C 2.991 178.678 175.800 -0.189 0.000 1.121 30 F CA 1.317 59.034 58.000 -0.473 0.000 1.199 30 F CB -1.170 37.224 39.000 -1.010 0.000 0.968 30 F HN 0.000 nan 8.300 nan 0.000 0.478 31 V N 0.232 120.241 119.914 0.160 0.000 2.261 31 V HA -0.236 3.882 4.120 -0.003 0.000 0.246 31 V C 2.684 178.899 176.094 0.203 0.000 1.047 31 V CA 1.955 64.381 62.300 0.209 0.000 1.015 31 V CB -1.628 30.294 31.823 0.164 0.000 0.642 31 V HN 0.492 nan 8.190 nan 0.000 0.446 32 G N -0.037 108.845 108.800 0.137 0.000 2.679 32 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.217 32 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.217 32 G C 1.787 176.833 174.900 0.243 0.000 1.267 32 G CA 1.495 46.691 45.100 0.160 0.000 0.799 32 G HN 0.641 nan 8.290 nan 0.000 0.606 33 A N 0.060 122.997 122.820 0.195 0.000 1.940 33 A HA -0.000 4.318 4.320 -0.003 0.000 0.219 33 A C 2.723 180.534 177.584 0.379 0.000 1.176 33 A CA 2.414 54.635 52.037 0.307 0.000 0.631 33 A CB -0.634 18.483 19.000 0.195 0.000 0.814 33 A HN 0.356 nan 8.150 nan 0.000 0.446 34 S N -1.551 114.353 115.700 0.341 0.000 2.356 34 S HA -0.164 4.305 4.470 -0.003 0.000 0.223 34 S C 1.802 176.646 174.600 0.406 0.000 1.032 34 S CA 1.402 59.872 58.200 0.450 0.000 1.005 34 S CB -0.603 62.905 63.200 0.514 0.000 0.867 34 S HN 0.714 nan 8.310 nan 0.000 0.449 35 Y N 2.865 123.295 120.300 0.216 0.000 2.040 35 Y HA -0.264 4.285 4.550 -0.003 0.000 0.275 35 Y C 2.251 178.204 175.900 0.089 0.000 1.171 35 Y CA 1.427 59.606 58.100 0.131 0.000 1.123 35 Y CB -1.080 37.427 38.460 0.079 0.000 0.963 35 Y HN 0.027 nan 8.280 nan 0.000 0.493 36 V N 0.097 119.919 119.914 -0.153 0.000 2.252 36 V HA -0.343 3.775 4.120 -0.003 0.000 0.249 36 V C 2.310 178.258 176.094 -0.244 0.000 1.056 36 V CA 2.278 64.335 62.300 -0.405 0.000 1.022 36 V CB -1.115 30.394 31.823 -0.524 0.000 0.641 36 V HN 0.511 nan 8.190 nan 0.000 0.445 37 F N 1.101 121.029 119.950 -0.038 0.000 2.161 37 F HA -0.185 4.341 4.527 -0.002 0.000 0.300 37 F C 2.225 178.037 175.800 0.020 0.000 1.089 37 F CA 1.237 59.312 58.000 0.125 0.000 1.282 37 F CB -0.633 38.574 39.000 0.344 0.000 1.010 37 F HN 0.097 nan 8.300 nan 0.000 0.485 38 A N -0.120 122.719 122.820 0.032 0.000 1.969 38 A HA -0.098 4.220 4.320 -0.003 0.000 0.218 38 A C 2.348 179.845 177.584 -0.144 0.000 1.169 38 A CA 1.413 53.416 52.037 -0.057 0.000 0.635 38 A CB -0.944 18.086 19.000 0.050 0.000 0.810 38 A HN 0.447 nan 8.150 nan 0.000 0.445 39 L N -1.333 119.749 121.223 -0.235 0.000 2.072 39 L HA -0.133 4.205 4.340 -0.003 0.000 0.205 39 L C 2.789 179.543 176.870 -0.194 0.000 1.079 39 L CA 1.660 56.349 54.840 -0.252 0.000 0.752 39 L CB -0.338 41.462 42.059 -0.431 0.000 0.906 39 L HN 0.611 nan 8.230 nan 0.000 0.436 40 M N -0.384 119.085 119.600 -0.218 0.000 2.132 40 M HA -0.202 4.276 4.480 -0.003 0.000 0.263 40 M C 1.942 178.145 176.300 -0.161 0.000 1.065 40 M CA 1.734 56.931 55.300 -0.172 0.000 1.122 40 M CB -0.150 32.359 32.600 -0.150 0.000 1.365 40 M HN 0.215 nan 8.290 nan 0.000 0.411 41 N N 0.054 118.610 118.700 -0.241 0.000 2.188 41 N HA -0.146 4.592 4.740 -0.003 0.000 0.184 41 N C 1.630 177.062 175.510 -0.130 0.000 1.018 41 N CA 1.336 54.245 53.050 -0.235 0.000 0.858 41 N CB -0.185 38.076 38.487 -0.377 0.000 0.989 41 N HN 0.610 nan 8.380 nan 0.000 0.426 42 Q N -0.259 119.473 119.800 -0.114 0.000 2.269 42 Q HA 0.093 4.432 4.340 -0.003 0.000 0.201 42 Q C 0.206 176.183 176.000 -0.038 0.000 0.946 42 Q CA 0.293 56.060 55.803 -0.060 0.000 0.877 42 Q CB 0.346 29.058 28.738 -0.043 0.000 0.963 42 Q HN 0.363 nan 8.270 nan 0.000 0.472 43 G N 1.447 110.213 108.800 -0.056 0.000 2.370 43 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.295 43 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.295 43 G C 0.193 175.093 174.900 0.001 0.000 1.045 43 G CA 0.199 45.280 45.100 -0.033 0.000 1.199 43 G HN 0.342 nan 8.290 nan 0.000 0.513 44 I N 0.172 120.731 120.570 -0.018 0.000 2.900 44 I HA 0.381 4.549 4.170 -0.003 0.000 0.251 44 I C 1.913 178.033 176.117 0.004 0.000 1.102 44 I CA 0.892 62.203 61.300 0.019 0.000 1.457 44 I CB -0.047 37.941 38.000 -0.020 0.000 1.285 44 I HN 0.537 nan 8.210 nan 0.000 0.459 45 A N 0.221 123.009 122.820 -0.053 0.000 2.252 45 A HA 0.226 4.544 4.320 -0.003 0.000 0.305 45 A C 0.268 177.838 177.584 -0.022 0.000 1.097 45 A CA -0.341 51.671 52.037 -0.041 0.000 0.849 45 A CB 0.450 19.399 19.000 -0.085 0.000 1.142 45 A HN 0.186 nan 8.150 nan 0.000 0.499 46 D N -0.196 120.204 120.400 -0.000 0.000 2.201 46 D HA 0.076 4.714 4.640 -0.003 0.000 0.209 46 D C -0.032 176.295 176.300 0.044 0.000 0.961 46 D CA 1.233 55.249 54.000 0.027 0.000 0.861 46 D CB 0.311 41.138 40.800 0.046 0.000 0.997 46 D HN 0.711 nan 8.370 nan 0.000 0.486 47 E N 0.032 120.244 120.200 0.021 0.000 2.293 47 E HA 0.559 4.908 4.350 -0.003 0.000 0.270 47 E C -0.549 175.928 176.600 -0.206 0.000 0.879 47 E CA -0.468 55.931 56.400 -0.002 0.000 0.756 47 E CB 3.078 32.858 29.700 0.135 0.000 1.208 47 E HN -0.093 nan 8.360 nan 0.000 0.428 48 I N 2.545 122.891 120.570 -0.373 0.000 2.500 48 I HA 0.282 4.450 4.170 -0.003 0.000 0.286 48 I C -0.879 174.860 176.117 -0.630 0.000 1.063 48 I CA -0.889 60.166 61.300 -0.409 0.000 1.062 48 I CB 1.686 39.488 38.000 -0.330 0.000 1.223 48 I HN 0.247 nan 8.210 nan 0.000 0.435 49 V N 6.815 126.361 119.914 -0.614 0.000 2.472 49 V HA 0.495 4.613 4.120 -0.003 0.000 0.290 49 V C 0.056 175.937 176.094 -0.354 0.000 1.037 49 V CA -0.574 61.315 62.300 -0.685 0.000 0.908 49 V CB 2.161 33.570 31.823 -0.690 0.000 0.985 49 V HN 0.440 nan 8.190 nan 0.000 0.454 50 L N 5.849 126.928 121.223 -0.240 0.000 2.333 50 L HA 0.660 4.998 4.340 -0.003 0.000 0.280 50 L C -0.829 176.039 176.870 -0.004 0.000 1.004 50 L CA -0.378 54.418 54.840 -0.073 0.000 0.820 50 L CB 1.681 43.756 42.059 0.026 0.000 1.247 50 L HN 0.475 nan 8.230 nan 0.000 0.416 51 I N 2.887 123.415 120.570 -0.069 0.000 2.466 51 I HA 0.487 4.656 4.170 -0.003 0.000 0.289 51 I C -0.996 175.083 176.117 -0.062 0.000 1.026 51 I CA -0.256 60.977 61.300 -0.111 0.000 1.078 51 I CB 2.329 40.111 38.000 -0.364 0.000 1.249 51 I HN 0.611 nan 8.210 nan 0.000 0.429 52 D N 3.966 124.358 120.400 -0.013 0.000 2.717 52 D HA 0.361 4.999 4.640 -0.003 0.000 0.223 52 D C 0.312 176.611 176.300 -0.003 0.000 1.240 52 D CA -0.355 53.631 54.000 -0.023 0.000 0.801 52 D CB 2.589 43.363 40.800 -0.044 0.000 1.556 52 D HN 0.526 nan 8.370 nan 0.000 0.462 53 A N 3.203 126.022 122.820 -0.001 0.000 1.883 53 A HA -0.159 4.159 4.320 -0.003 0.000 0.217 53 A C 1.188 178.765 177.584 -0.012 0.000 1.186 53 A CA 1.152 53.195 52.037 0.010 0.000 0.624 53 A CB -0.552 18.455 19.000 0.011 0.000 0.822 53 A HN 0.667 nan 8.150 nan 0.000 0.444 54 N N 0.346 119.022 118.700 -0.040 0.000 2.895 54 N HA 0.029 4.767 4.740 -0.003 0.000 0.277 54 N C 0.563 176.012 175.510 -0.102 0.000 1.185 54 N CA -0.058 52.954 53.050 -0.064 0.000 1.106 54 N CB 0.122 38.562 38.487 -0.077 0.000 1.422 54 N HN 0.432 nan 8.380 nan 0.000 0.521 55 E N 0.607 120.752 120.200 -0.091 0.000 2.136 55 E HA -0.262 4.086 4.350 -0.003 0.000 0.208 55 E C 1.387 177.810 176.600 -0.294 0.000 1.035 55 E CA 1.400 57.687 56.400 -0.189 0.000 0.838 55 E CB -0.037 29.620 29.700 -0.073 0.000 0.748 55 E HN 0.561 nan 8.360 nan 0.000 0.459 56 S N 0.416 116.015 115.700 -0.169 0.000 2.365 56 S HA -0.217 4.251 4.470 -0.003 0.000 0.225 56 S C 1.805 176.308 174.600 -0.162 0.000 1.039 56 S CA 1.702 59.816 58.200 -0.143 0.000 1.033 56 S CB -0.170 62.975 63.200 -0.092 0.000 0.887 56 S HN 0.087 nan 8.310 nan 0.000 0.447 57 K N 2.023 122.332 120.400 -0.152 0.000 1.978 57 K HA -0.003 4.316 4.320 -0.003 0.000 0.214 57 K C 2.080 178.582 176.600 -0.164 0.000 1.049 57 K CA 1.831 58.028 56.287 -0.149 0.000 0.939 57 K CB -1.171 31.244 32.500 -0.141 0.000 0.721 57 K HN 0.209 nan 8.250 nan 0.000 0.441 58 A N 0.482 123.185 122.820 -0.196 0.000 1.985 58 A HA -0.240 4.078 4.320 -0.003 0.000 0.223 58 A C 2.319 179.774 177.584 -0.214 0.000 1.189 58 A CA 2.342 54.256 52.037 -0.205 0.000 0.658 58 A CB -0.918 17.883 19.000 -0.332 0.000 0.820 58 A HN 0.417 nan 8.150 nan 0.000 0.464 59 I N -0.991 119.393 120.570 -0.311 0.000 2.162 59 I HA -0.085 4.083 4.170 -0.003 0.000 0.238 59 I C 2.792 178.849 176.117 -0.101 0.000 1.076 59 I CA 1.123 62.313 61.300 -0.184 0.000 1.353 59 I CB -0.899 36.986 38.000 -0.191 0.000 1.063 59 I HN 0.345 nan 8.210 nan 0.000 0.408 60 G N 0.389 109.117 108.800 -0.119 0.000 2.453 60 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.215 60 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.215 60 G C 1.317 176.115 174.900 -0.170 0.000 1.201 60 G CA 1.069 46.098 45.100 -0.119 0.000 0.784 60 G HN 0.257 nan 8.290 nan 0.000 0.545 61 D N 0.969 121.254 120.400 -0.191 0.000 2.192 61 D HA -0.215 4.424 4.640 -0.003 0.000 0.189 61 D C 2.818 178.947 176.300 -0.284 0.000 1.007 61 D CA 1.703 55.518 54.000 -0.308 0.000 0.859 61 D CB -0.576 40.127 40.800 -0.162 0.000 0.936 61 D HN 0.294 nan 8.370 nan 0.000 0.447 62 A N 0.643 123.475 122.820 0.021 0.000 1.908 62 A HA -0.216 4.102 4.320 -0.003 0.000 0.218 62 A C 2.330 179.950 177.584 0.059 0.000 1.181 62 A CA 2.028 54.188 52.037 0.205 0.000 0.627 62 A CB -0.511 18.592 19.000 0.172 0.000 0.818 62 A HN 0.229 nan 8.150 nan 0.000 0.445 63 M N -0.994 118.537 119.600 -0.114 0.000 2.066 63 M HA -0.157 4.321 4.480 -0.003 0.000 0.259 63 M C 2.013 177.977 176.300 -0.561 0.000 1.074 63 M CA 1.999 57.090 55.300 -0.350 0.000 1.114 63 M CB -1.073 31.327 32.600 -0.332 0.000 1.306 63 M HN 0.338 nan 8.290 nan 0.000 0.411 64 D N 0.430 120.596 120.400 -0.389 0.000 2.157 64 D HA -0.178 4.460 4.640 -0.003 0.000 0.191 64 D C 1.726 177.894 176.300 -0.221 0.000 1.004 64 D CA 1.741 55.547 54.000 -0.323 0.000 0.854 64 D CB -0.153 40.433 40.800 -0.358 0.000 0.936 64 D HN 0.251 nan 8.370 nan 0.000 0.446 65 F N 0.804 120.722 119.950 -0.053 0.000 2.075 65 F HA -0.091 4.437 4.527 0.003 0.000 0.297 65 F C 2.483 178.306 175.800 0.037 0.000 1.113 65 F CA 0.911 58.940 58.000 0.049 0.000 1.218 65 F CB -0.958 38.080 39.000 0.064 0.000 0.984 65 F HN -0.032 nan 8.300 nan 0.000 0.472 66 N N -0.092 118.710 118.700 0.170 0.000 2.094 66 N HA -0.215 4.524 4.740 -0.003 0.000 0.191 66 N C 1.659 177.257 175.510 0.147 0.000 1.023 66 N CA 1.669 54.788 53.050 0.114 0.000 0.857 66 N CB -0.898 37.635 38.487 0.077 0.000 1.013 66 N HN 0.505 nan 8.380 nan 0.000 0.426 67 H N -1.217 117.914 119.070 0.101 0.000 2.518 67 H HA -0.029 4.530 4.556 0.006 0.000 0.292 67 H C 1.715 177.106 175.328 0.104 0.000 1.068 67 H CA 0.757 56.850 56.048 0.076 0.000 1.275 67 H CB 0.057 29.857 29.762 0.062 0.000 1.375 67 H HN 0.281 nan 8.280 nan 0.000 0.563 68 G N 0.095 109.054 108.800 0.265 0.000 2.921 68 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.213 68 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.213 68 G C 1.379 176.405 174.900 0.210 0.000 1.143 68 G CA -0.332 44.948 45.100 0.300 0.000 0.764 68 G HN 0.207 nan 8.290 nan 0.000 0.542 69 K N 1.131 121.609 120.400 0.129 0.000 2.218 69 K HA -0.114 4.204 4.320 -0.003 0.000 0.205 69 K C 2.263 178.811 176.600 -0.086 0.000 1.046 69 K CA 1.525 57.844 56.287 0.052 0.000 0.933 69 K CB -0.170 32.363 32.500 0.055 0.000 0.728 69 K HN 0.226 nan 8.250 nan 0.000 0.454 70 V N 0.357 120.098 119.914 -0.287 0.000 2.688 70 V HA -0.190 3.928 4.120 -0.003 0.000 0.256 70 V C 1.523 177.227 176.094 -0.649 0.000 1.084 70 V CA 1.428 63.378 62.300 -0.583 0.000 1.103 70 V CB -0.741 30.554 31.823 -0.881 0.000 0.688 70 V HN 0.183 nan 8.190 nan 0.000 0.480 71 F N 0.328 120.309 119.950 0.052 0.000 2.704 71 F HA 0.647 5.167 4.527 -0.011 0.000 0.304 71 F C 1.574 177.385 175.800 0.019 0.000 1.094 71 F CA -0.643 57.379 58.000 0.036 0.000 1.275 71 F CB -0.668 38.359 39.000 0.046 0.000 1.073 71 F HN 0.045 nan 8.300 nan 0.000 0.586 72 A N 1.533 124.434 122.820 0.135 0.000 2.448 72 A HA 0.220 4.538 4.320 -0.003 0.000 0.239 72 A C -1.141 176.472 177.584 0.048 0.000 1.080 72 A CA -0.670 51.406 52.037 0.065 0.000 0.779 72 A CB -0.354 18.662 19.000 0.027 0.000 1.026 72 A HN 0.109 nan 8.150 nan 0.000 0.499 73 P HA 0.040 nan 4.420 nan 0.000 0.220 73 P C 0.231 177.536 177.300 0.009 0.000 1.152 73 P CA 1.220 64.329 63.100 0.015 0.000 0.812 73 P CB 0.239 31.938 31.700 -0.002 0.000 0.792 74 K N -0.588 119.812 120.400 0.000 0.000 2.477 74 K HA 0.407 4.726 4.320 -0.003 0.000 0.255 74 K C -2.756 173.843 176.600 -0.001 0.000 0.952 74 K CA -2.544 53.742 56.287 -0.001 0.000 0.826 74 K CB 1.778 34.276 32.500 -0.004 0.000 1.331 74 K HN -0.214 nan 8.250 nan 0.000 0.437 75 P HA 0.128 nan 4.420 nan 0.000 0.276 75 P C -1.249 176.057 177.300 0.010 0.000 1.230 75 P CA -0.407 62.696 63.100 0.006 0.000 0.776 75 P CB 1.308 33.011 31.700 0.005 0.000 0.888 76 V N 2.153 122.077 119.914 0.016 0.000 3.012 76 V HA 0.306 4.424 4.120 -0.003 0.000 0.307 76 V C -1.384 174.745 176.094 0.058 0.000 1.166 76 V CA -0.753 61.559 62.300 0.020 0.000 0.974 76 V CB 2.472 34.282 31.823 -0.022 0.000 1.040 76 V HN 0.537 nan 8.190 nan 0.000 0.428 77 D N 4.901 125.366 120.400 0.108 0.000 2.412 77 D HA 0.448 5.086 4.640 -0.003 0.000 0.224 77 D C -0.684 175.764 176.300 0.246 0.000 1.093 77 D CA -0.026 54.115 54.000 0.235 0.000 0.850 77 D CB 1.040 42.066 40.800 0.376 0.000 1.046 77 D HN 0.422 nan 8.370 nan 0.000 0.507 78 I N 3.946 124.633 120.570 0.195 0.000 2.392 78 I HA 0.497 4.665 4.170 -0.003 0.000 0.295 78 I C -0.600 175.703 176.117 0.311 0.000 0.985 78 I CA -0.648 60.708 61.300 0.094 0.000 1.221 78 I CB 1.128 39.137 38.000 0.015 0.000 1.366 78 I HN 0.350 nan 8.210 nan 0.000 0.467 79 W N 5.887 127.198 121.300 0.017 0.000 3.464 79 W HA 0.379 5.036 4.660 -0.006 0.000 0.292 79 W C -1.661 174.893 176.519 0.058 0.000 1.262 79 W CA -0.842 56.524 57.345 0.035 0.000 1.202 79 W CB 0.199 29.660 29.460 0.001 0.000 1.334 79 W HN 0.527 nan 8.180 nan 0.000 0.561 80 H N 1.953 121.140 119.070 0.195 0.000 2.646 80 H HA 0.610 5.165 4.556 -0.002 0.000 0.325 80 H C -0.151 175.248 175.328 0.117 0.000 1.075 80 H CA 0.686 56.771 56.048 0.062 0.000 1.421 80 H CB 0.986 30.785 29.762 0.061 0.000 1.461 80 H HN 0.866 nan 8.280 nan 0.000 0.525 81 G N 3.346 111.897 108.800 -0.415 0.000 3.247 81 G HA2 0.331 4.289 3.960 -0.003 0.000 0.226 81 G HA3 0.331 4.289 3.960 -0.003 0.000 0.226 81 G C -1.264 173.391 174.900 -0.408 0.000 1.220 81 G CA -0.478 44.414 45.100 -0.347 0.000 0.875 81 G HN 0.777 nan 8.290 nan 0.000 0.606 82 D N -3.030 117.232 120.400 -0.230 0.000 2.610 82 D HA 0.291 4.929 4.640 -0.003 0.000 0.271 82 D C 0.032 176.215 176.300 -0.195 0.000 1.174 82 D CA -0.919 52.959 54.000 -0.203 0.000 0.949 82 D CB 0.585 41.341 40.800 -0.073 0.000 1.430 82 D HN 0.257 nan 8.370 nan 0.000 0.467 83 Y N 0.072 120.353 120.300 -0.031 0.000 2.315 83 Y HA -0.113 4.436 4.550 -0.002 0.000 0.288 83 Y C 1.587 177.483 175.900 -0.007 0.000 1.154 83 Y CA 1.468 59.550 58.100 -0.030 0.000 1.229 83 Y CB -0.285 38.162 38.460 -0.022 0.000 0.980 83 Y HN 0.400 nan 8.280 nan 0.000 0.540 84 D N -0.201 120.275 120.400 0.127 0.000 2.310 84 D HA -0.143 4.495 4.640 -0.003 0.000 0.212 84 D C 1.212 177.562 176.300 0.083 0.000 0.965 84 D CA 0.986 55.045 54.000 0.098 0.000 0.879 84 D CB -0.166 40.679 40.800 0.075 0.000 0.921 84 D HN 0.457 nan 8.370 nan 0.000 0.510 85 D N -0.252 120.179 120.400 0.051 0.000 2.347 85 D HA -0.052 4.586 4.640 -0.003 0.000 0.215 85 D C 1.933 178.249 176.300 0.027 0.000 0.976 85 D CA 0.124 54.160 54.000 0.061 0.000 0.884 85 D CB 0.105 40.931 40.800 0.043 0.000 0.915 85 D HN 0.207 nan 8.370 nan 0.000 0.526 86 C N 0.575 119.889 119.300 0.023 0.000 2.473 86 C HA -0.089 4.369 4.460 -0.003 0.000 0.279 86 C C 2.700 177.793 174.990 0.171 0.000 1.250 86 C CA 0.421 59.453 59.018 0.023 0.000 1.713 86 C CB -0.735 27.019 27.740 0.023 0.000 2.066 86 C HN 0.396 nan 8.230 nan 0.000 0.474 87 R N 0.815 121.419 120.500 0.174 0.000 2.234 87 R HA -0.268 4.070 4.340 -0.003 0.000 0.262 87 R C 1.178 177.562 176.300 0.141 0.000 1.150 87 R CA 2.730 58.928 56.100 0.163 0.000 0.981 87 R CB -0.496 29.865 30.300 0.102 0.000 0.899 87 R HN 0.499 nan 8.270 nan 0.000 0.458 88 D N -0.611 119.863 120.400 0.125 0.000 2.366 88 D HA 0.204 4.842 4.640 -0.003 0.000 0.205 88 D C 0.124 176.487 176.300 0.104 0.000 1.022 88 D CA 0.752 54.811 54.000 0.098 0.000 0.868 88 D CB 0.356 41.211 40.800 0.092 0.000 0.953 88 D HN 0.432 nan 8.370 nan 0.000 0.514 89 A N 0.581 123.474 122.820 0.122 0.000 2.406 89 A HA 0.106 4.424 4.320 -0.003 0.000 0.243 89 A C 0.666 178.347 177.584 0.162 0.000 1.082 89 A CA 0.112 52.199 52.037 0.085 0.000 0.786 89 A CB 0.378 19.373 19.000 -0.009 0.000 1.029 89 A HN -0.076 nan 8.150 nan 0.000 0.495 90 D N -1.079 119.384 120.400 0.105 0.000 2.262 90 D HA 0.232 4.870 4.640 -0.003 0.000 0.212 90 D C 0.050 176.436 176.300 0.144 0.000 0.964 90 D CA 0.711 54.774 54.000 0.104 0.000 0.875 90 D CB 0.191 41.020 40.800 0.049 0.000 0.996 90 D HN 0.351 nan 8.370 nan 0.000 0.497 91 L N 0.206 121.477 121.223 0.080 0.000 2.431 91 L HA 0.547 4.885 4.340 -0.003 0.000 0.266 91 L C -1.746 175.048 176.870 -0.126 0.000 0.978 91 L CA -0.872 53.983 54.840 0.026 0.000 0.822 91 L CB 2.275 44.355 42.059 0.035 0.000 1.310 91 L HN -0.290 nan 8.230 nan 0.000 0.409 92 V N 5.692 125.436 119.914 -0.283 0.000 2.350 92 V HA 0.492 4.610 4.120 -0.003 0.000 0.285 92 V C -0.605 175.421 176.094 -0.113 0.000 1.014 92 V CA -0.443 61.621 62.300 -0.392 0.000 0.831 92 V CB 1.836 33.093 31.823 -0.943 0.000 1.000 92 V HN 0.590 nan 8.190 nan 0.000 0.433 93 V N 7.290 127.159 119.914 -0.074 0.000 2.370 93 V HA 0.490 4.608 4.120 -0.003 0.000 0.279 93 V C 0.013 176.084 176.094 -0.039 0.000 1.029 93 V CA -0.448 61.812 62.300 -0.066 0.000 0.870 93 V CB 1.615 33.330 31.823 -0.180 0.000 0.984 93 V HN 0.633 nan 8.190 nan 0.000 0.451 94 I N 4.532 125.112 120.570 0.018 0.000 2.307 94 I HA 0.293 4.461 4.170 -0.003 0.000 0.289 94 I C 0.120 176.282 176.117 0.074 0.000 1.021 94 I CA -0.084 61.239 61.300 0.039 0.000 1.224 94 I CB 1.129 39.173 38.000 0.073 0.000 1.376 94 I HN 0.697 nan 8.210 nan 0.000 0.470 95 C N 5.009 124.337 119.300 0.046 0.000 3.240 95 C HA 0.515 4.973 4.460 -0.003 0.000 0.271 95 C C 1.190 176.227 174.990 0.078 0.000 1.534 95 C CA -0.606 58.452 59.018 0.067 0.000 1.796 95 C CB -1.045 26.718 27.740 0.039 0.000 2.892 95 C HN 0.776 nan 8.230 nan 0.000 0.566 96 A N 0.888 123.756 122.820 0.081 0.000 2.272 96 A HA 0.812 5.130 4.320 -0.003 0.000 0.275 96 A C 0.655 178.334 177.584 0.159 0.000 1.096 96 A CA 0.869 52.951 52.037 0.074 0.000 0.822 96 A CB -0.284 18.733 19.000 0.029 0.000 1.088 96 A HN 1.626 nan 8.150 nan 0.000 0.495 97 G N -1.877 106.996 108.800 0.121 0.000 2.525 97 G HA2 0.492 4.450 3.960 -0.003 0.000 0.685 97 G HA3 0.492 4.450 3.960 -0.003 0.000 0.685 97 G C -0.080 174.871 174.900 0.085 0.000 1.290 97 G CA -0.195 44.984 45.100 0.133 0.000 0.915 97 G HN 2.198 nan 8.290 nan 0.000 0.548 98 A N 0.210 123.075 122.820 0.076 0.000 2.409 98 A HA 0.618 4.936 4.320 -0.003 0.000 0.262 98 A C 0.522 178.140 177.584 0.058 0.000 1.113 98 A CA 0.413 52.484 52.037 0.057 0.000 0.790 98 A CB 0.559 19.586 19.000 0.045 0.000 1.046 98 A HN 1.442 nan 8.150 nan 0.000 0.496 99 N N 1.554 120.293 118.700 0.065 0.000 2.479 99 N HA 0.311 5.049 4.740 -0.003 0.000 0.285 99 N C -0.386 175.165 175.510 0.067 0.000 1.075 99 N CA -0.398 52.699 53.050 0.078 0.000 0.967 99 N CB 0.880 39.431 38.487 0.105 0.000 1.137 99 N HN 0.631 nan 8.380 nan 0.000 0.472 100 Q N 1.396 121.236 119.800 0.066 0.000 2.296 100 Q HA 0.303 4.641 4.340 -0.003 0.000 0.262 100 Q C -0.427 175.619 176.000 0.078 0.000 0.981 100 Q CA -0.085 55.759 55.803 0.068 0.000 0.905 100 Q CB 0.765 29.551 28.738 0.080 0.000 1.186 100 Q HN 0.359 nan 8.270 nan 0.000 0.399 101 K N 2.757 123.197 120.400 0.067 0.000 2.102 101 K HA 0.377 4.695 4.320 -0.003 0.000 0.244 101 K C -2.336 174.304 176.600 0.066 0.000 1.021 101 K CA -2.043 54.281 56.287 0.061 0.000 0.913 101 K CB -0.114 32.414 32.500 0.046 0.000 1.062 101 K HN 0.413 nan 8.250 nan 0.000 0.485 102 P HA -0.012 nan 4.420 nan 0.000 0.267 102 P C 0.452 177.764 177.300 0.020 0.000 1.205 102 P CA 0.714 63.844 63.100 0.050 0.000 0.765 102 P CB 0.722 32.444 31.700 0.036 0.000 0.828 103 G N 2.561 111.360 108.800 -0.001 0.000 2.850 103 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.207 103 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.207 103 G C -0.110 174.755 174.900 -0.058 0.000 1.302 103 G CA -0.443 44.624 45.100 -0.056 0.000 0.832 103 G HN 0.555 nan 8.290 nan 0.000 0.543 104 E N 2.214 122.416 120.200 0.004 0.000 2.436 104 E HA 0.403 4.751 4.350 -0.003 0.000 0.262 104 E C 1.011 177.666 176.600 0.091 0.000 1.063 104 E CA 0.669 57.083 56.400 0.024 0.000 0.944 104 E CB 0.488 30.211 29.700 0.039 0.000 0.950 104 E HN 0.647 nan 8.360 nan 0.000 0.444 105 T N -0.060 114.534 114.554 0.066 0.000 2.852 105 T HA 0.284 4.632 4.350 -0.003 0.000 0.281 105 T C 0.965 175.708 174.700 0.071 0.000 0.993 105 T CA -0.740 61.432 62.100 0.121 0.000 0.933 105 T CB 1.083 69.982 68.868 0.053 0.000 1.187 105 T HN 0.264 nan 8.240 nan 0.000 0.559 106 R N -0.265 120.256 120.500 0.035 0.000 2.062 106 R HA 0.214 4.552 4.340 -0.003 0.000 0.231 106 R C 2.400 178.679 176.300 -0.035 0.000 1.136 106 R CA 1.279 57.365 56.100 -0.023 0.000 0.948 106 R CB -1.324 28.927 30.300 -0.082 0.000 0.845 106 R HN 0.625 nan 8.270 nan 0.000 0.430 107 L N 0.937 122.133 121.223 -0.045 0.000 2.187 107 L HA -0.174 4.164 4.340 -0.003 0.000 0.213 107 L C 0.866 177.706 176.870 -0.050 0.000 1.100 107 L CA 1.084 55.886 54.840 -0.063 0.000 0.765 107 L CB -0.711 41.304 42.059 -0.072 0.000 0.904 107 L HN 0.185 nan 8.230 nan 0.000 0.437 108 D N 0.379 120.762 120.400 -0.029 0.000 2.403 108 D HA -0.078 4.560 4.640 -0.003 0.000 0.227 108 D C 1.995 178.283 176.300 -0.019 0.000 0.995 108 D CA 0.887 54.874 54.000 -0.021 0.000 0.928 108 D CB 0.118 40.913 40.800 -0.008 0.000 0.887 108 D HN 0.407 nan 8.370 nan 0.000 0.529 109 L N -0.705 120.501 121.223 -0.027 0.000 2.609 109 L HA 0.037 4.375 4.340 -0.003 0.000 0.230 109 L C 2.161 179.004 176.870 -0.045 0.000 1.087 109 L CA 0.038 54.864 54.840 -0.025 0.000 0.874 109 L CB 0.130 42.177 42.059 -0.020 0.000 1.114 109 L HN -0.124 nan 8.230 nan 0.000 0.488 110 V N 0.184 120.055 119.914 -0.072 0.000 2.250 110 V HA -0.363 3.755 4.120 -0.003 0.000 0.253 110 V C 2.081 178.131 176.094 -0.073 0.000 1.065 110 V CA 2.287 64.524 62.300 -0.104 0.000 1.039 110 V CB -0.684 31.055 31.823 -0.140 0.000 0.647 110 V HN 0.449 nan 8.190 nan 0.000 0.446 111 D N -0.282 120.089 120.400 -0.048 0.000 2.123 111 D HA -0.143 4.495 4.640 -0.003 0.000 0.196 111 D C 2.225 178.531 176.300 0.009 0.000 0.992 111 D CA 1.113 55.102 54.000 -0.018 0.000 0.833 111 D CB -0.322 40.470 40.800 -0.013 0.000 0.954 111 D HN 0.384 nan 8.370 nan 0.000 0.455 112 K N 0.603 121.008 120.400 0.008 0.000 1.991 112 K HA -0.108 4.211 4.320 -0.003 0.000 0.212 112 K C 1.795 178.430 176.600 0.058 0.000 1.049 112 K CA 0.996 57.300 56.287 0.029 0.000 0.932 112 K CB -0.320 32.194 32.500 0.023 0.000 0.717 112 K HN 0.127 nan 8.250 nan 0.000 0.441 113 N N 0.888 119.614 118.700 0.044 0.000 2.173 113 N HA -0.039 4.699 4.740 -0.003 0.000 0.184 113 N C 2.030 177.617 175.510 0.129 0.000 1.025 113 N CA 0.520 53.616 53.050 0.077 0.000 0.852 113 N CB -0.374 38.076 38.487 -0.062 0.000 0.998 113 N HN 0.109 nan 8.380 nan 0.000 0.427 114 I N 1.407 122.003 120.570 0.043 0.000 2.185 114 I HA -0.364 3.804 4.170 -0.003 0.000 0.246 114 I C 2.097 178.428 176.117 0.356 0.000 1.088 114 I CA 1.225 62.624 61.300 0.165 0.000 1.347 114 I CB -0.163 37.875 38.000 0.063 0.000 1.041 114 I HN 0.099 nan 8.210 nan 0.000 0.415 115 A N 0.962 123.914 122.820 0.220 0.000 1.859 115 A HA -0.289 4.029 4.320 -0.003 0.000 0.218 115 A C 2.180 179.865 177.584 0.169 0.000 1.209 115 A CA 2.363 54.496 52.037 0.160 0.000 0.639 115 A CB -1.152 17.910 19.000 0.102 0.000 0.835 115 A HN 0.471 nan 8.150 nan 0.000 0.450 116 I N -1.922 118.778 120.570 0.217 0.000 2.194 116 I HA -0.282 3.886 4.170 -0.003 0.000 0.246 116 I C 2.316 178.560 176.117 0.211 0.000 1.093 116 I CA 1.518 62.939 61.300 0.203 0.000 1.355 116 I CB -0.453 37.690 38.000 0.238 0.000 1.046 116 I HN 0.302 nan 8.210 nan 0.000 0.413 117 F N 1.054 121.074 119.950 0.116 0.000 2.161 117 F HA -0.185 4.340 4.527 -0.003 0.000 0.300 117 F C 2.649 178.534 175.800 0.141 0.000 1.089 117 F CA 1.364 59.467 58.000 0.172 0.000 1.282 117 F CB -0.694 38.454 39.000 0.247 0.000 1.010 117 F HN -0.072 nan 8.300 nan 0.000 0.485 118 R N -0.443 120.143 120.500 0.143 0.000 2.103 118 R HA -0.161 4.177 4.340 -0.003 0.000 0.242 118 R C 2.367 178.535 176.300 -0.220 0.000 1.142 118 R CA 1.774 57.663 56.100 -0.352 0.000 0.960 118 R CB -0.705 29.336 30.300 -0.431 0.000 0.858 118 R HN 0.215 nan 8.270 nan 0.000 0.439 119 S N 0.746 116.368 115.700 -0.129 0.000 2.329 119 S HA -0.051 4.417 4.470 -0.003 0.000 0.215 119 S C 2.038 176.514 174.600 -0.205 0.000 1.031 119 S CA 0.940 59.052 58.200 -0.148 0.000 0.985 119 S CB -0.204 62.940 63.200 -0.094 0.000 0.917 119 S HN 0.179 nan 8.310 nan 0.000 0.441 120 I N 1.720 122.188 120.570 -0.170 0.000 2.068 120 I HA -0.240 3.928 4.170 -0.003 0.000 0.238 120 I C 2.255 178.274 176.117 -0.164 0.000 1.046 120 I CA 1.340 62.538 61.300 -0.170 0.000 1.306 120 I CB -0.918 36.926 38.000 -0.261 0.000 1.023 120 I HN 0.145 nan 8.210 nan 0.000 0.399 121 V N 0.459 120.297 119.914 -0.126 0.000 2.332 121 V HA -0.275 3.844 4.120 -0.003 0.000 0.248 121 V C 2.442 178.527 176.094 -0.014 0.000 1.055 121 V CA 1.918 64.204 62.300 -0.022 0.000 1.038 121 V CB -0.770 31.052 31.823 -0.003 0.000 0.651 121 V HN 0.431 nan 8.190 nan 0.000 0.450 122 E N 0.305 120.438 120.200 -0.112 0.000 2.077 122 E HA -0.172 4.176 4.350 -0.003 0.000 0.193 122 E C 2.453 178.950 176.600 -0.172 0.000 0.989 122 E CA 1.678 58.002 56.400 -0.126 0.000 0.800 122 E CB -0.149 29.450 29.700 -0.168 0.000 0.746 122 E HN 0.630 nan 8.360 nan 0.000 0.452 123 S N 0.663 116.145 115.700 -0.364 0.000 2.348 123 S HA -0.151 4.317 4.470 -0.003 0.000 0.221 123 S C 2.222 176.596 174.600 -0.376 0.000 1.033 123 S CA 1.196 59.027 58.200 -0.615 0.000 1.010 123 S CB -0.436 61.920 63.200 -1.407 0.000 0.891 123 S HN 0.271 nan 8.310 nan 0.000 0.442 124 V N 2.206 121.990 119.914 -0.217 0.000 2.407 124 V HA -0.165 3.953 4.120 -0.003 0.000 0.248 124 V C 1.966 178.164 176.094 0.173 0.000 1.055 124 V CA 1.596 63.968 62.300 0.120 0.000 1.049 124 V CB -0.572 31.315 31.823 0.107 0.000 0.662 124 V HN 0.324 nan 8.190 nan 0.000 0.455 125 M N 0.742 120.456 119.600 0.189 0.000 2.059 125 M HA -0.052 4.426 4.480 -0.003 0.000 0.259 125 M C 2.616 178.988 176.300 0.120 0.000 1.072 125 M CA 2.444 57.876 55.300 0.218 0.000 1.117 125 M CB -1.976 30.736 32.600 0.188 0.000 1.320 125 M HN 0.517 nan 8.290 nan 0.000 0.408 126 A N 1.081 123.927 122.820 0.045 0.000 1.971 126 A HA -0.262 4.056 4.320 -0.003 0.000 0.222 126 A C 2.404 180.019 177.584 0.052 0.000 1.182 126 A CA 3.108 55.157 52.037 0.021 0.000 0.649 126 A CB -1.278 17.705 19.000 -0.027 0.000 0.818 126 A HN 0.694 nan 8.150 nan 0.000 0.458 127 S N -1.641 114.110 115.700 0.086 0.000 2.407 127 S HA 0.139 4.607 4.470 -0.003 0.000 0.235 127 S C 1.671 176.334 174.600 0.106 0.000 1.036 127 S CA 1.847 60.116 58.200 0.116 0.000 1.013 127 S CB -0.740 62.563 63.200 0.171 0.000 0.820 127 S HN 2.200 nan 8.310 nan 0.000 0.476 128 G N -0.141 108.728 108.800 0.114 0.000 2.175 128 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.182 128 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.182 128 G C -0.089 174.858 174.900 0.079 0.000 1.003 128 G CA -0.174 44.970 45.100 0.074 0.000 0.666 128 G HN 0.683 nan 8.290 nan 0.000 0.506 129 F N 2.049 121.999 119.950 -0.000 0.000 2.626 129 F HA 0.393 4.918 4.527 -0.002 0.000 0.354 129 F C 1.273 177.052 175.800 -0.035 0.000 1.168 129 F CA 1.410 59.389 58.000 -0.035 0.000 1.368 129 F CB 0.695 39.651 39.000 -0.073 0.000 1.092 129 F HN 0.436 nan 8.300 nan 0.000 0.612 130 Q N 2.937 121.776 119.800 -1.602 0.000 2.027 130 Q HA 0.307 4.645 4.340 -0.003 0.000 0.230 130 Q C -0.212 175.117 176.000 -1.119 0.000 0.830 130 Q CA -0.070 55.020 55.803 -1.189 0.000 0.979 130 Q CB -0.274 28.186 28.738 -0.463 0.000 1.289 130 Q HN 0.786 nan 8.270 nan 0.000 0.394 131 G N 0.897 108.706 108.800 -1.653 0.000 3.075 131 G HA2 0.614 4.572 3.960 -0.003 0.000 0.156 131 G HA3 0.614 4.572 3.960 -0.003 0.000 0.156 131 G C -0.215 174.672 174.900 -0.023 0.000 1.403 131 G CA -0.661 44.252 45.100 -0.311 0.000 1.033 131 G HN 0.097 nan 8.290 nan 0.000 0.589 132 L N -0.533 120.818 121.223 0.213 0.000 2.358 132 L HA 0.588 4.926 4.340 -0.003 0.000 0.268 132 L C -1.183 175.823 176.870 0.226 0.000 1.032 132 L CA -0.450 54.527 54.840 0.229 0.000 0.805 132 L CB 1.411 43.557 42.059 0.146 0.000 1.253 132 L HN 0.242 nan 8.230 nan 0.000 0.452 133 F N 1.762 121.839 119.950 0.210 0.000 2.467 133 F HA 0.456 4.981 4.527 -0.003 0.000 0.336 133 F C -0.187 175.656 175.800 0.071 0.000 1.123 133 F CA -0.646 57.423 58.000 0.115 0.000 0.964 133 F CB 1.865 40.947 39.000 0.136 0.000 1.136 133 F HN 0.103 nan 8.300 nan 0.000 0.447 134 L N 6.057 127.414 121.223 0.222 0.000 2.345 134 L HA 0.641 4.979 4.340 -0.003 0.000 0.274 134 L C -1.192 175.732 176.870 0.090 0.000 0.999 134 L CA -0.828 54.073 54.840 0.100 0.000 0.849 134 L CB 0.834 42.901 42.059 0.013 0.000 1.220 134 L HN 0.294 nan 8.230 nan 0.000 0.422 135 V N 4.416 124.388 119.914 0.098 0.000 2.617 135 V HA 0.797 4.915 4.120 -0.003 0.000 0.298 135 V C 0.828 176.946 176.094 0.041 0.000 1.048 135 V CA 0.223 62.593 62.300 0.116 0.000 0.964 135 V CB 1.080 32.999 31.823 0.159 0.000 1.004 135 V HN 0.877 nan 8.190 nan 0.000 0.466 136 A N 1.834 124.687 122.820 0.056 0.000 2.263 136 A HA 0.284 4.602 4.320 -0.003 0.000 0.200 136 A C 1.022 178.631 177.584 0.042 0.000 1.428 136 A CA 0.135 52.179 52.037 0.011 0.000 1.050 136 A CB 0.012 18.993 19.000 -0.031 0.000 1.226 136 A HN 0.687 nan 8.150 nan 0.000 0.501 137 T N 2.089 116.698 114.554 0.091 0.000 2.946 137 T HA 0.145 4.493 4.350 -0.003 0.000 0.311 137 T C -0.006 174.688 174.700 -0.010 0.000 1.063 137 T CA 0.374 62.517 62.100 0.072 0.000 1.139 137 T CB 0.025 68.992 68.868 0.165 0.000 0.994 137 T HN 0.440 nan 8.240 nan 0.000 0.547 138 N N 3.107 121.810 118.700 0.005 0.000 2.479 138 N HA 0.324 5.062 4.740 -0.003 0.000 0.285 138 N C -2.756 172.713 175.510 -0.069 0.000 1.075 138 N CA -1.729 51.313 53.050 -0.014 0.000 0.967 138 N CB 0.979 39.477 38.487 0.019 0.000 1.137 138 N HN 0.313 nan 8.380 nan 0.000 0.472 139 P HA -0.010 nan 4.420 nan 0.000 0.280 139 P C 0.829 178.078 177.300 -0.085 0.000 1.300 139 P CA -0.166 62.885 63.100 -0.082 0.000 0.785 139 P CB 1.117 32.754 31.700 -0.105 0.000 0.874 140 V N 3.969 123.876 119.914 -0.011 0.000 2.324 140 V HA -0.285 3.833 4.120 -0.003 0.000 0.250 140 V C 1.354 177.429 176.094 -0.030 0.000 1.060 140 V CA 2.305 64.598 62.300 -0.012 0.000 1.042 140 V CB -0.652 31.197 31.823 0.043 0.000 0.650 140 V HN 0.466 nan 8.190 nan 0.000 0.450 141 D N -0.403 119.992 120.400 -0.007 0.000 2.178 141 D HA -0.118 4.521 4.640 -0.003 0.000 0.202 141 D C 2.076 178.366 176.300 -0.016 0.000 0.974 141 D CA 1.356 55.363 54.000 0.012 0.000 0.841 141 D CB -0.018 40.795 40.800 0.021 0.000 0.953 141 D HN 0.463 nan 8.370 nan 0.000 0.478 142 I N 1.152 121.670 120.570 -0.086 0.000 2.193 142 I HA -0.157 4.011 4.170 -0.003 0.000 0.240 142 I C 2.486 178.516 176.117 -0.144 0.000 1.084 142 I CA 0.733 61.951 61.300 -0.137 0.000 1.365 142 I CB -0.752 37.124 38.000 -0.207 0.000 1.064 142 I HN -0.068 nan 8.210 nan 0.000 0.410 143 L N -0.343 120.738 121.223 -0.236 0.000 2.456 143 L HA -0.140 4.199 4.340 -0.003 0.000 0.224 143 L C 2.088 178.792 176.870 -0.276 0.000 1.148 143 L CA 0.935 55.536 54.840 -0.398 0.000 0.825 143 L CB -0.692 40.952 42.059 -0.693 0.000 0.937 143 L HN 0.242 nan 8.230 nan 0.000 0.450 144 T N -2.228 112.203 114.554 -0.204 0.000 3.009 144 T HA -0.133 4.215 4.350 -0.003 0.000 0.258 144 T C 1.593 176.016 174.700 -0.461 0.000 1.063 144 T CA 0.535 62.456 62.100 -0.297 0.000 1.139 144 T CB -0.178 68.477 68.868 -0.354 0.000 0.890 144 T HN 0.262 nan 8.240 nan 0.000 0.471 145 Y N 2.447 122.492 120.300 -0.424 0.000 2.145 145 Y HA -0.019 4.529 4.550 -0.003 0.000 0.286 145 Y C 2.565 178.521 175.900 0.094 0.000 1.145 145 Y CA 1.150 59.242 58.100 -0.014 0.000 1.148 145 Y CB -0.643 38.023 38.460 0.343 0.000 0.981 145 Y HN 0.174 nan 8.280 nan 0.000 0.507 146 A N -0.746 122.187 122.820 0.187 0.000 1.908 146 A HA -0.206 4.112 4.320 -0.003 0.000 0.218 146 A C 2.218 179.542 177.584 -0.432 0.000 1.181 146 A CA 2.364 54.296 52.037 -0.176 0.000 0.627 146 A CB -1.374 17.558 19.000 -0.112 0.000 0.818 146 A HN 0.513 nan 8.150 nan 0.000 0.445 147 T N -1.690 112.759 114.554 -0.175 0.000 2.788 147 T HA -0.185 4.163 4.350 -0.003 0.000 0.268 147 T C 1.458 176.027 174.700 -0.218 0.000 1.044 147 T CA 1.492 63.495 62.100 -0.162 0.000 1.139 147 T CB -0.314 68.444 68.868 -0.183 0.000 0.867 147 T HN 0.786 nan 8.240 nan 0.000 0.454 148 W N 2.181 123.277 121.300 -0.341 0.000 2.388 148 W HA 0.026 4.683 4.660 -0.004 0.000 0.294 148 W C 2.007 178.375 176.519 -0.251 0.000 1.212 148 W CA 0.747 57.941 57.345 -0.252 0.000 1.271 148 W CB -0.272 29.058 29.460 -0.217 0.000 1.126 148 W HN -0.022 nan 8.180 nan 0.000 0.535 149 K N -0.241 119.682 120.400 -0.795 0.000 2.007 149 K HA -0.074 4.245 4.320 -0.003 0.000 0.206 149 K C 1.899 178.253 176.600 -0.410 0.000 1.047 149 K CA 1.688 57.436 56.287 -0.898 0.000 0.937 149 K CB -1.255 30.681 32.500 -0.941 0.000 0.718 149 K HN 0.040 nan 8.250 nan 0.000 0.438 150 F N 0.497 120.254 119.950 -0.321 0.000 2.408 150 F HA -0.068 4.457 4.527 -0.003 0.000 0.300 150 F C 2.335 178.036 175.800 -0.166 0.000 1.090 150 F CA 1.085 58.965 58.000 -0.201 0.000 1.427 150 F CB -0.923 38.016 39.000 -0.102 0.000 1.070 150 F HN 0.158 nan 8.300 nan 0.000 0.549 151 S N -1.309 114.389 115.700 -0.003 0.000 2.566 151 S HA 0.358 4.826 4.470 -0.003 0.000 0.234 151 S C 1.858 176.449 174.600 -0.015 0.000 1.075 151 S CA 0.625 58.840 58.200 0.025 0.000 0.926 151 S CB 0.102 63.333 63.200 0.051 0.000 0.811 151 S HN 0.424 nan 8.310 nan 0.000 0.518 152 G N 1.310 110.018 108.800 -0.153 0.000 2.143 152 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.248 152 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.248 152 G C -0.094 174.788 174.900 -0.030 0.000 0.991 152 G CA 0.528 45.527 45.100 -0.168 0.000 0.689 152 G HN 0.570 nan 8.290 nan 0.000 0.522 153 L N 0.302 121.572 121.223 0.079 0.000 2.469 153 L HA 0.570 4.908 4.340 -0.003 0.000 0.253 153 L C -1.705 175.322 176.870 0.262 0.000 1.143 153 L CA -2.406 52.528 54.840 0.156 0.000 0.804 153 L CB 0.400 42.587 42.059 0.213 0.000 1.214 153 L HN -0.140 nan 8.230 nan 0.000 0.476 154 P HA 0.010 nan 4.420 nan 0.000 0.268 154 P C 0.187 177.499 177.300 0.021 0.000 1.204 154 P CA -0.102 63.032 63.100 0.057 0.000 0.768 154 P CB 0.275 31.906 31.700 -0.114 0.000 0.842 155 H N 2.186 121.172 119.070 -0.139 0.000 2.492 155 H HA -0.172 4.382 4.556 -0.003 0.000 0.296 155 H C 0.291 175.513 175.328 -0.177 0.000 1.095 155 H CA 1.386 57.036 56.048 -0.664 0.000 1.281 155 H CB -0.488 28.406 29.762 -1.447 0.000 1.374 155 H HN 0.423 nan 8.280 nan 0.000 0.545 156 E N 0.980 120.969 120.200 -0.352 0.000 2.516 156 E HA 0.015 4.363 4.350 -0.003 0.000 0.199 156 E C 1.215 177.821 176.600 0.010 0.000 1.069 156 E CA 0.344 56.667 56.400 -0.129 0.000 0.876 156 E CB 0.131 29.712 29.700 -0.198 0.000 0.843 156 E HN 0.551 nan 8.360 nan 0.000 0.530 157 R N -0.026 120.515 120.500 0.068 0.000 2.600 157 R HA 0.266 4.604 4.340 -0.003 0.000 0.392 157 R C -0.768 175.684 176.300 0.254 0.000 1.032 157 R CA -0.047 56.138 56.100 0.142 0.000 1.139 157 R CB 1.331 31.708 30.300 0.129 0.000 1.400 157 R HN -0.084 nan 8.270 nan 0.000 0.566 158 V N 2.754 122.818 119.914 0.250 0.000 2.409 158 V HA 0.463 4.581 4.120 -0.003 0.000 0.290 158 V C -0.421 175.801 176.094 0.213 0.000 1.017 158 V CA -0.601 61.857 62.300 0.265 0.000 0.841 158 V CB 1.905 33.884 31.823 0.260 0.000 1.003 158 V HN 0.154 nan 8.190 nan 0.000 0.426 159 I N 3.514 124.189 120.570 0.174 0.000 2.509 159 I HA 0.787 4.955 4.170 -0.003 0.000 0.293 159 I C 0.600 176.767 176.117 0.083 0.000 1.020 159 I CA -0.582 60.801 61.300 0.138 0.000 1.088 159 I CB 2.266 40.335 38.000 0.115 0.000 1.267 159 I HN 0.651 nan 8.210 nan 0.000 0.430 160 G N 1.796 110.635 108.800 0.066 0.000 2.420 160 G HA2 0.396 4.354 3.960 -0.003 0.000 0.331 160 G HA3 0.396 4.354 3.960 -0.003 0.000 0.331 160 G C 0.750 175.655 174.900 0.008 0.000 1.168 160 G CA -0.218 44.897 45.100 0.024 0.000 0.936 160 G HN 0.735 nan 8.290 nan 0.000 0.479 161 S N 1.088 116.771 115.700 -0.029 0.000 2.380 161 S HA 0.046 4.514 4.470 -0.003 0.000 0.229 161 S C 2.011 176.565 174.600 -0.076 0.000 1.043 161 S CA 1.544 59.702 58.200 -0.070 0.000 1.038 161 S CB -0.983 62.146 63.200 -0.119 0.000 0.872 161 S HN 2.501 nan 8.310 nan 0.000 0.456 162 G N 1.140 109.904 108.800 -0.061 0.000 2.550 162 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.277 162 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.277 162 G C 0.520 175.378 174.900 -0.071 0.000 1.190 162 G CA 1.268 46.359 45.100 -0.015 0.000 0.971 162 G HN 1.477 nan 8.290 nan 0.000 0.559 163 T N -0.798 113.740 114.554 -0.026 0.000 3.287 163 T HA 0.573 4.921 4.350 -0.003 0.000 0.253 163 T C 1.952 176.636 174.700 -0.028 0.000 0.975 163 T CA 0.815 62.909 62.100 -0.009 0.000 0.912 163 T CB 0.183 69.065 68.868 0.024 0.000 1.071 163 T HN 0.692 nan 8.240 nan 0.000 0.578 164 I N 0.148 120.679 120.570 -0.064 0.000 2.406 164 I HA 0.001 4.169 4.170 -0.003 0.000 0.249 164 I C 1.982 178.096 176.117 -0.005 0.000 1.122 164 I CA 0.673 61.961 61.300 -0.020 0.000 1.431 164 I CB 0.067 38.055 38.000 -0.019 0.000 1.087 164 I HN 0.316 nan 8.210 nan 0.000 0.424 165 L N 0.945 122.127 121.223 -0.068 0.000 2.056 165 L HA -0.197 4.142 4.340 -0.003 0.000 0.207 165 L C 1.713 178.610 176.870 0.045 0.000 1.078 165 L CA 2.094 56.918 54.840 -0.026 0.000 0.749 165 L CB -1.156 40.845 42.059 -0.096 0.000 0.901 165 L HN 0.250 nan 8.230 nan 0.000 0.433 166 D N -1.264 119.167 120.400 0.052 0.000 2.117 166 D HA -0.155 4.483 4.640 -0.003 0.000 0.198 166 D C 1.932 178.309 176.300 0.128 0.000 0.982 166 D CA 1.720 55.783 54.000 0.105 0.000 0.828 166 D CB -0.202 40.672 40.800 0.122 0.000 0.967 166 D HN 0.303 nan 8.370 nan 0.000 0.464 167 T N 0.199 114.826 114.554 0.122 0.000 2.746 167 T HA -0.133 4.215 4.350 -0.003 0.000 0.267 167 T C 2.102 176.955 174.700 0.256 0.000 1.039 167 T CA 1.265 63.485 62.100 0.200 0.000 1.142 167 T CB -0.400 68.590 68.868 0.202 0.000 0.866 167 T HN 0.217 nan 8.240 nan 0.000 0.444 168 A N 1.663 124.599 122.820 0.195 0.000 1.902 168 A HA -0.123 4.195 4.320 -0.003 0.000 0.217 168 A C 2.362 180.096 177.584 0.251 0.000 1.181 168 A CA 1.564 53.717 52.037 0.193 0.000 0.623 168 A CB -0.524 18.555 19.000 0.131 0.000 0.818 168 A HN 0.387 nan 8.150 nan 0.000 0.443 169 R N -2.057 118.593 120.500 0.250 0.000 2.091 169 R HA -0.118 4.220 4.340 -0.003 0.000 0.238 169 R C 1.934 178.455 176.300 0.367 0.000 1.136 169 R CA 1.540 57.826 56.100 0.311 0.000 0.959 169 R CB -0.453 29.986 30.300 0.232 0.000 0.856 169 R HN 0.535 nan 8.270 nan 0.000 0.437 170 F N 1.782 121.820 119.950 0.147 0.000 2.026 170 F HA -0.205 4.320 4.527 -0.003 0.000 0.296 170 F C 2.257 178.131 175.800 0.123 0.000 1.133 170 F CA 1.570 59.636 58.000 0.110 0.000 1.188 170 F CB -0.336 38.702 39.000 0.063 0.000 0.968 170 F HN -0.128 nan 8.300 nan 0.000 0.476 171 R N -0.682 119.950 120.500 0.219 0.000 2.103 171 R HA -0.254 4.084 4.340 -0.003 0.000 0.242 171 R C 2.237 178.642 176.300 0.176 0.000 1.142 171 R CA 1.869 58.044 56.100 0.125 0.000 0.960 171 R CB -1.660 28.744 30.300 0.174 0.000 0.858 171 R HN 0.383 nan 8.270 nan 0.000 0.439 172 F N 1.971 121.979 119.950 0.097 0.000 2.051 172 F HA -0.129 4.397 4.527 -0.002 0.000 0.296 172 F C 2.151 178.012 175.800 0.101 0.000 1.122 172 F CA 1.272 59.327 58.000 0.092 0.000 1.201 172 F CB -0.737 38.317 39.000 0.091 0.000 0.978 172 F HN -0.140 nan 8.300 nan 0.000 0.472 173 L N -0.138 120.941 121.223 -0.239 0.000 2.042 173 L HA -0.254 4.084 4.340 -0.003 0.000 0.210 173 L C 2.580 179.381 176.870 -0.115 0.000 1.076 173 L CA 1.469 56.124 54.840 -0.308 0.000 0.749 173 L CB -0.869 41.153 42.059 -0.062 0.000 0.893 173 L HN 0.234 nan 8.230 nan 0.000 0.432 174 L N -0.769 120.448 121.223 -0.010 0.000 2.240 174 L HA -0.041 4.297 4.340 -0.003 0.000 0.211 174 L C 2.564 179.627 176.870 0.322 0.000 1.106 174 L CA 0.890 55.843 54.840 0.190 0.000 0.793 174 L CB -0.715 41.326 42.059 -0.030 0.000 0.927 174 L HN 0.265 nan 8.230 nan 0.000 0.446 175 G N -0.809 108.071 108.800 0.134 0.000 2.403 175 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.216 175 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.216 175 G C 1.476 176.449 174.900 0.122 0.000 1.154 175 G CA 0.271 45.453 45.100 0.137 0.000 0.784 175 G HN 0.328 nan 8.290 nan 0.000 0.538 176 E N -0.767 119.435 120.200 0.002 0.000 2.072 176 E HA -0.085 4.264 4.350 -0.003 0.000 0.190 176 E C 2.042 178.635 176.600 -0.013 0.000 0.982 176 E CA 0.482 56.851 56.400 -0.052 0.000 0.803 176 E CB -0.210 29.345 29.700 -0.242 0.000 0.755 176 E HN 0.490 nan 8.360 nan 0.000 0.453 177 Y N 0.249 120.462 120.300 -0.145 0.000 2.165 177 Y HA -0.244 4.304 4.550 -0.003 0.000 0.286 177 Y C 1.371 176.998 175.900 -0.455 0.000 1.155 177 Y CA 1.686 59.580 58.100 -0.344 0.000 1.164 177 Y CB -0.124 38.051 38.460 -0.476 0.000 0.978 177 Y HN -0.027 nan 8.280 nan 0.000 0.513 178 F N 0.385 120.303 119.950 -0.055 0.000 2.727 178 F HA 0.198 4.723 4.527 -0.003 0.000 0.302 178 F C 0.969 176.720 175.800 -0.080 0.000 1.097 178 F CA 0.188 58.121 58.000 -0.113 0.000 1.330 178 F CB -0.824 38.163 39.000 -0.022 0.000 1.084 178 F HN -0.013 nan 8.300 nan 0.000 0.578 179 S N 0.282 116.025 115.700 0.072 0.000 3.436 179 S HA -0.073 4.395 4.470 -0.003 0.000 0.393 179 S C -0.425 174.218 174.600 0.071 0.000 0.914 179 S CA 0.026 58.255 58.200 0.049 0.000 1.317 179 S CB -2.837 60.365 63.200 0.004 0.000 0.920 179 S HN 0.741 nan 8.310 nan 0.000 0.564 180 V N -2.789 117.178 119.914 0.088 0.000 3.114 180 V HA 1.005 5.123 4.120 -0.003 0.000 0.308 180 V C 0.307 176.436 176.094 0.059 0.000 1.168 180 V CA -1.060 61.274 62.300 0.057 0.000 1.015 180 V CB 1.398 33.241 31.823 0.033 0.000 1.050 180 V HN 1.777 nan 8.190 nan 0.000 0.433 181 A N 2.932 125.777 122.820 0.041 0.000 2.540 181 A HA 0.532 4.850 4.320 -0.003 0.000 0.239 181 A C -1.191 176.426 177.584 0.055 0.000 1.061 181 A CA -0.246 51.824 52.037 0.054 0.000 0.758 181 A CB -0.363 18.661 19.000 0.040 0.000 0.991 181 A HN 0.869 nan 8.150 nan 0.000 0.502 182 P HA -0.197 nan 4.420 nan 0.000 0.215 182 P C 1.112 178.452 177.300 0.065 0.000 1.157 182 P CA 1.432 64.603 63.100 0.119 0.000 0.874 182 P CB 0.068 31.885 31.700 0.195 0.000 0.790 183 Q N -0.579 119.266 119.800 0.075 0.000 2.308 183 Q HA -0.168 4.171 4.340 -0.003 0.000 0.209 183 Q C 1.032 177.056 176.000 0.040 0.000 0.985 183 Q CA 1.538 57.391 55.803 0.083 0.000 0.881 183 Q CB -1.037 27.748 28.738 0.080 0.000 0.917 183 Q HN 0.468 nan 8.270 nan 0.000 0.443 184 N N -1.294 117.368 118.700 -0.064 0.000 2.235 184 N HA 0.129 4.867 4.740 -0.003 0.000 0.209 184 N C -1.205 173.978 175.510 -0.545 0.000 1.122 184 N CA -0.168 52.749 53.050 -0.220 0.000 0.845 184 N CB 1.154 39.578 38.487 -0.106 0.000 1.004 184 N HN -0.097 nan 8.380 nan 0.000 0.499 185 V N 2.146 121.818 119.914 -0.403 0.000 2.350 185 V HA 0.131 4.249 4.120 -0.003 0.000 0.276 185 V C -0.580 175.327 176.094 -0.313 0.000 1.028 185 V CA -0.618 61.471 62.300 -0.352 0.000 0.860 185 V CB 0.575 32.312 31.823 -0.143 0.000 0.990 185 V HN 0.326 nan 8.190 nan 0.000 0.453 186 H N 4.532 123.600 119.070 -0.002 0.000 2.746 186 H HA 0.799 5.353 4.556 -0.003 0.000 0.269 186 H C 0.152 175.447 175.328 -0.056 0.000 1.248 186 H CA -0.102 55.959 56.048 0.022 0.000 1.258 186 H CB 1.210 31.046 29.762 0.122 0.000 1.441 186 H HN 0.794 nan 8.280 nan 0.000 0.508 187 A N 2.810 125.644 122.820 0.023 0.000 2.605 187 A HA 0.610 4.928 4.320 -0.003 0.000 0.294 187 A C -1.911 175.775 177.584 0.170 0.000 1.062 187 A CA -0.746 51.259 52.037 -0.054 0.000 0.682 187 A CB 1.486 20.427 19.000 -0.098 0.000 1.278 187 A HN 0.288 nan 8.150 nan 0.000 0.410 188 Y N -0.187 120.218 120.300 0.175 0.000 2.598 188 Y HA 0.813 5.361 4.550 -0.003 0.000 0.340 188 Y C -0.363 175.462 175.900 -0.125 0.000 1.038 188 Y CA -1.861 56.283 58.100 0.073 0.000 1.100 188 Y CB 1.390 39.852 38.460 0.004 0.000 1.281 188 Y HN 0.465 nan 8.280 nan 0.000 0.488 189 I N 3.243 123.840 120.570 0.044 0.000 2.498 189 I HA 0.521 4.689 4.170 -0.003 0.000 0.290 189 I C -0.229 175.862 176.117 -0.043 0.000 1.032 189 I CA -1.252 59.962 61.300 -0.142 0.000 1.073 189 I CB 1.494 39.394 38.000 -0.167 0.000 1.251 189 I HN 0.606 nan 8.210 nan 0.000 0.426 190 I N 1.727 122.269 120.570 -0.047 0.000 3.343 190 I HA 1.054 5.222 4.170 -0.003 0.000 0.315 190 I C 0.307 176.467 176.117 0.072 0.000 1.153 190 I CA -0.715 60.573 61.300 -0.020 0.000 0.952 190 I CB 1.968 39.897 38.000 -0.119 0.000 1.287 190 I HN 0.793 nan 8.210 nan 0.000 0.472 191 G N 1.707 110.599 108.800 0.154 0.000 2.627 191 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.214 191 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.214 191 G C -0.519 174.382 174.900 0.002 0.000 1.331 191 G CA 0.101 45.247 45.100 0.076 0.000 0.891 191 G HN 1.238 nan 8.290 nan 0.000 0.539 192 E N -0.019 120.136 120.200 -0.075 0.000 2.608 192 E HA 0.068 4.417 4.350 -0.003 0.000 0.259 192 E C 0.446 177.039 176.600 -0.012 0.000 0.951 192 E CA 0.338 56.699 56.400 -0.066 0.000 0.945 192 E CB 0.093 29.719 29.700 -0.123 0.000 0.916 192 E HN 0.840 nan 8.360 nan 0.000 0.477 193 H N 4.343 123.385 119.070 -0.047 0.000 3.109 193 H HA 0.410 4.964 4.556 -0.003 0.000 0.266 193 H C 0.036 175.331 175.328 -0.054 0.000 1.334 193 H CA 0.921 56.944 56.048 -0.042 0.000 1.456 193 H CB 0.009 29.749 29.762 -0.035 0.000 1.587 193 H HN 0.643 nan 8.280 nan 0.000 0.500 194 G N 3.308 111.886 108.800 -0.369 0.000 2.452 194 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.224 194 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.224 194 G C -0.058 174.750 174.900 -0.153 0.000 1.208 194 G CA -0.041 44.854 45.100 -0.342 0.000 0.946 194 G HN 0.393 nan 8.290 nan 0.000 0.481 195 D N 0.686 121.040 120.400 -0.076 0.000 2.178 195 D HA -0.051 4.587 4.640 -0.003 0.000 0.201 195 D C 2.382 178.695 176.300 0.022 0.000 0.980 195 D CA 2.070 56.069 54.000 -0.001 0.000 0.842 195 D CB -0.243 40.576 40.800 0.032 0.000 0.948 195 D HN 0.441 nan 8.370 nan 0.000 0.472 196 T N -0.303 114.240 114.554 -0.019 0.000 3.144 196 T HA 0.032 4.380 4.350 -0.003 0.000 0.249 196 T C 0.826 175.546 174.700 0.034 0.000 1.089 196 T CA -0.378 61.720 62.100 -0.003 0.000 0.989 196 T CB -0.197 68.568 68.868 -0.172 0.000 0.992 196 T HN 0.325 nan 8.240 nan 0.000 0.540 197 E N 2.236 122.472 120.200 0.059 0.000 2.442 197 E HA 0.310 4.658 4.350 -0.003 0.000 0.260 197 E C -0.260 176.434 176.600 0.156 0.000 1.148 197 E CA -0.710 55.745 56.400 0.092 0.000 0.976 197 E CB 0.405 30.165 29.700 0.099 0.000 0.967 197 E HN 0.537 nan 8.360 nan 0.000 0.454 198 L N -2.375 118.855 121.223 0.012 0.000 2.466 198 L HA 0.627 4.965 4.340 -0.003 0.000 0.258 198 L C -2.951 173.634 176.870 -0.475 0.000 0.973 198 L CA -2.777 51.913 54.840 -0.249 0.000 0.826 198 L CB 2.342 44.333 42.059 -0.113 0.000 1.372 198 L HN 0.316 nan 8.230 nan 0.000 0.409 199 P HA 0.225 nan 4.420 nan 0.000 0.286 199 P C -0.426 176.478 177.300 -0.660 0.000 1.269 199 P CA -0.300 62.152 63.100 -1.080 0.000 0.787 199 P CB 1.643 32.384 31.700 -1.598 0.000 0.920 200 V N 4.636 124.303 119.914 -0.412 0.000 2.056 200 V HA 0.074 4.192 4.120 -0.003 0.000 0.267 200 V C 0.964 176.967 176.094 -0.152 0.000 1.535 200 V CA -0.130 62.064 62.300 -0.177 0.000 1.475 200 V CB -1.339 30.463 31.823 -0.035 0.000 1.441 200 V HN 0.631 nan 8.190 nan 0.000 0.500 201 W N 1.548 122.844 121.300 -0.007 0.000 2.342 201 W HA -0.253 4.405 4.660 -0.003 0.000 0.297 201 W C 2.755 179.215 176.519 -0.097 0.000 1.213 201 W CA 1.482 58.818 57.345 -0.017 0.000 1.251 201 W CB -0.383 29.067 29.460 -0.015 0.000 1.136 201 W HN 0.634 nan 8.180 nan 0.000 0.526 202 S N -0.035 115.751 115.700 0.143 0.000 2.423 202 S HA -0.271 4.197 4.470 -0.003 0.000 0.238 202 S C 1.358 175.917 174.600 -0.068 0.000 1.028 202 S CA 1.654 59.880 58.200 0.044 0.000 1.000 202 S CB -0.287 62.940 63.200 0.044 0.000 0.797 202 S HN 0.408 nan 8.310 nan 0.000 0.487 203 Q N 0.258 119.971 119.800 -0.146 0.000 2.366 203 Q HA 0.667 5.005 4.340 -0.003 0.000 0.356 203 Q C -0.697 174.951 176.000 -0.587 0.000 0.866 203 Q CA 0.082 55.689 55.803 -0.327 0.000 1.109 203 Q CB 1.307 29.992 28.738 -0.089 0.000 1.361 203 Q HN 0.617 nan 8.270 nan 0.000 0.404 204 A N 0.561 122.997 122.820 -0.640 0.000 2.350 204 A HA 0.839 5.157 4.320 -0.003 0.000 0.324 204 A C -1.459 175.708 177.584 -0.695 0.000 1.118 204 A CA -0.360 51.386 52.037 -0.486 0.000 0.783 204 A CB 0.685 19.588 19.000 -0.162 0.000 1.236 204 A HN 0.351 nan 8.150 nan 0.000 0.457 205 Y N 1.064 121.330 120.300 -0.056 0.000 2.544 205 Y HA 0.556 5.104 4.550 -0.003 0.000 0.342 205 Y C -0.474 175.314 175.900 -0.186 0.000 1.062 205 Y CA -1.222 56.832 58.100 -0.077 0.000 1.023 205 Y CB 1.640 40.102 38.460 0.002 0.000 1.308 205 Y HN 0.407 nan 8.280 nan 0.000 0.457 206 I N 2.670 123.200 120.570 -0.067 0.000 2.390 206 I HA 0.560 4.728 4.170 -0.003 0.000 0.283 206 I C 0.773 176.831 176.117 -0.098 0.000 1.016 206 I CA -0.122 61.042 61.300 -0.228 0.000 1.151 206 I CB 0.289 38.028 38.000 -0.434 0.000 1.293 206 I HN 0.978 nan 8.210 nan 0.000 0.458 207 G N 5.836 114.573 108.800 -0.105 0.000 2.866 207 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.274 207 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.274 207 G C 0.497 175.427 174.900 0.049 0.000 1.413 207 G CA 1.008 46.096 45.100 -0.020 0.000 0.997 207 G HN 1.086 nan 8.290 nan 0.000 0.559 208 V N -3.276 116.645 119.914 0.012 0.000 3.392 208 V HA 0.751 4.869 4.120 -0.003 0.000 0.294 208 V C 0.564 176.679 176.094 0.034 0.000 1.561 208 V CA 1.134 63.402 62.300 -0.053 0.000 1.056 208 V CB 0.953 32.739 31.823 -0.061 0.000 0.882 208 V HN 0.933 nan 8.190 nan 0.000 0.440 209 M N 3.877 123.521 119.600 0.073 0.000 2.077 209 M HA 0.661 5.139 4.480 -0.003 0.000 0.348 209 M C -2.653 173.737 176.300 0.149 0.000 1.252 209 M CA -2.791 52.560 55.300 0.085 0.000 1.096 209 M CB 0.682 33.299 32.600 0.027 0.000 1.568 209 M HN 0.046 nan 8.290 nan 0.000 0.456 210 P HA -0.011 nan 4.420 nan 0.000 0.269 210 P C 0.811 178.106 177.300 -0.008 0.000 1.205 210 P CA 0.274 63.439 63.100 0.108 0.000 0.780 210 P CB 0.535 32.280 31.700 0.074 0.000 0.858 211 I N 0.553 121.079 120.570 -0.074 0.000 2.277 211 I HA -0.077 4.091 4.170 -0.003 0.000 0.243 211 I C 1.519 177.649 176.117 0.021 0.000 1.094 211 I CA 0.964 62.232 61.300 -0.053 0.000 1.393 211 I CB -0.247 37.757 38.000 0.008 0.000 1.078 211 I HN 0.183 nan 8.210 nan 0.000 0.417 212 R N 2.203 122.709 120.500 0.011 0.000 4.886 212 R HA -0.003 4.335 4.340 -0.003 0.000 0.181 212 R C 0.667 176.968 176.300 0.001 0.000 1.989 212 R CA 0.393 56.487 56.100 -0.010 0.000 1.623 212 R CB -0.507 29.784 30.300 -0.015 0.000 1.383 212 R HN 0.436 nan 8.270 nan 0.000 0.847 213 K N -1.107 119.305 120.400 0.021 0.000 2.255 213 K HA 0.052 4.370 4.320 -0.003 0.000 0.161 213 K C 0.369 176.995 176.600 0.043 0.000 1.937 213 K CA 0.091 56.394 56.287 0.026 0.000 1.030 213 K CB -0.024 32.491 32.500 0.026 0.000 1.857 213 K HN 0.172 nan 8.250 nan 0.000 0.500 214 L N 1.369 122.634 121.223 0.070 0.000 2.554 214 L HA 0.234 4.572 4.340 -0.003 0.000 0.225 214 L C 1.900 178.853 176.870 0.138 0.000 1.104 214 L CA 0.364 55.267 54.840 0.105 0.000 0.866 214 L CB 0.840 42.980 42.059 0.135 0.000 1.047 214 L HN 0.179 nan 8.230 nan 0.000 0.468 215 V N -2.338 117.650 119.914 0.123 0.000 3.263 215 V HA -0.002 4.116 4.120 -0.003 0.000 0.248 215 V C 2.099 178.217 176.094 0.042 0.000 1.145 215 V CA 0.863 63.225 62.300 0.104 0.000 1.107 215 V CB -0.209 31.685 31.823 0.117 0.000 0.797 215 V HN 0.546 nan 8.190 nan 0.000 0.467 216 E N 2.745 122.960 120.200 0.024 0.000 2.393 216 E HA -0.245 4.103 4.350 -0.003 0.000 0.201 216 E C 1.791 178.398 176.600 0.011 0.000 1.025 216 E CA 1.848 58.252 56.400 0.007 0.000 0.856 216 E CB -0.350 29.353 29.700 0.005 0.000 0.771 216 E HN 0.849 nan 8.360 nan 0.000 0.526 217 S N 0.533 116.246 115.700 0.023 0.000 2.548 217 S HA 0.014 4.483 4.470 -0.003 0.000 0.215 217 S C 1.126 175.735 174.600 0.015 0.000 0.976 217 S CA 0.106 58.317 58.200 0.018 0.000 0.908 217 S CB -0.025 63.189 63.200 0.023 0.000 0.781 217 S HN 0.382 nan 8.310 nan 0.000 0.519 218 K N 1.180 121.591 120.400 0.019 0.000 3.202 218 K HA 0.375 4.694 4.320 -0.003 0.000 0.206 218 K C 0.407 177.011 176.600 0.006 0.000 1.142 218 K CA -0.537 55.758 56.287 0.014 0.000 0.979 218 K CB 0.084 32.598 32.500 0.022 0.000 0.863 218 K HN 0.131 nan 8.250 nan 0.000 0.479 219 G N 2.023 110.821 108.800 -0.002 0.000 2.337 219 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.265 219 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.265 219 G C 0.239 175.129 174.900 -0.017 0.000 0.745 219 G CA 0.355 45.447 45.100 -0.012 0.000 1.005 219 G HN 0.559 nan 8.290 nan 0.000 0.323 220 E N 1.000 121.183 120.200 -0.028 0.000 2.230 220 E HA -0.165 4.184 4.350 -0.003 0.000 0.206 220 E C 0.719 177.304 176.600 -0.025 0.000 1.309 220 E CA 1.509 57.890 56.400 -0.032 0.000 0.697 220 E CB -0.510 29.175 29.700 -0.025 0.000 1.146 220 E HN 0.848 nan 8.360 nan 0.000 0.363 221 E N -1.929 118.256 120.200 -0.025 0.000 3.258 221 E HA 0.162 4.510 4.350 -0.003 0.000 0.283 221 E C 1.394 177.984 176.600 -0.016 0.000 1.171 221 E CA 0.587 56.981 56.400 -0.010 0.000 1.987 221 E CB -1.332 28.372 29.700 0.006 0.000 2.022 221 E HN 0.101 nan 8.360 nan 0.000 0.978 222 A N 2.740 125.566 122.820 0.011 0.000 1.882 222 A HA -0.341 3.977 4.320 -0.003 0.000 0.220 222 A C 2.033 179.543 177.584 -0.123 0.000 1.253 222 A CA 2.886 54.928 52.037 0.009 0.000 0.664 222 A CB -0.920 18.099 19.000 0.031 0.000 0.838 222 A HN 0.261 nan 8.150 nan 0.000 0.460 223 Q N -0.376 119.357 119.800 -0.111 0.000 2.045 223 Q HA -0.272 4.066 4.340 -0.003 0.000 0.215 223 Q C 2.074 177.985 176.000 -0.150 0.000 1.026 223 Q CA 2.442 58.156 55.803 -0.149 0.000 0.885 223 Q CB -0.584 28.095 28.738 -0.099 0.000 0.984 223 Q HN 0.803 nan 8.270 nan 0.000 0.414 224 K N 0.123 120.466 120.400 -0.095 0.000 2.097 224 K HA -0.117 4.202 4.320 -0.003 0.000 0.205 224 K C 1.801 178.347 176.600 -0.089 0.000 1.050 224 K CA 1.021 57.265 56.287 -0.071 0.000 0.938 224 K CB -0.134 32.342 32.500 -0.039 0.000 0.718 224 K HN 0.202 nan 8.250 nan 0.000 0.442 225 D N 1.481 121.807 120.400 -0.123 0.000 2.103 225 D HA -0.166 4.472 4.640 -0.003 0.000 0.190 225 D C 2.031 178.164 176.300 -0.278 0.000 0.997 225 D CA 1.150 55.028 54.000 -0.203 0.000 0.833 225 D CB -0.344 40.329 40.800 -0.211 0.000 0.961 225 D HN 0.084 nan 8.370 nan 0.000 0.447 226 L N 0.507 121.523 121.223 -0.345 0.000 2.013 226 L HA -0.212 4.127 4.340 -0.003 0.000 0.212 226 L C 2.406 179.279 176.870 0.005 0.000 1.073 226 L CA 1.235 55.890 54.840 -0.308 0.000 0.753 226 L CB -0.432 41.226 42.059 -0.668 0.000 0.890 226 L HN -0.056 nan 8.230 nan 0.000 0.432 227 E N -0.225 119.954 120.200 -0.035 0.000 2.110 227 E HA -0.156 4.193 4.350 -0.003 0.000 0.193 227 E C 2.334 179.062 176.600 0.213 0.000 0.988 227 E CA 0.795 57.286 56.400 0.151 0.000 0.804 227 E CB -0.072 29.669 29.700 0.069 0.000 0.745 227 E HN 0.215 nan 8.360 nan 0.000 0.458 228 R N 0.032 120.591 120.500 0.097 0.000 2.083 228 R HA -0.131 4.207 4.340 -0.003 0.000 0.237 228 R C 2.408 178.773 176.300 0.107 0.000 1.137 228 R CA 1.204 57.345 56.100 0.069 0.000 0.951 228 R CB -0.697 29.608 30.300 0.007 0.000 0.851 228 R HN 0.268 nan 8.270 nan 0.000 0.434 229 I N 0.167 120.825 120.570 0.146 0.000 2.076 229 I HA -0.337 3.831 4.170 -0.003 0.000 0.237 229 I C 2.334 178.634 176.117 0.306 0.000 1.059 229 I CA 1.457 62.882 61.300 0.207 0.000 1.317 229 I CB -0.477 37.666 38.000 0.238 0.000 1.037 229 I HN 0.022 nan 8.210 nan 0.000 0.398 230 F N 1.338 121.504 119.950 0.360 0.000 2.063 230 F HA -0.318 4.207 4.527 -0.003 0.000 0.298 230 F C 2.363 178.241 175.800 0.131 0.000 1.105 230 F CA 2.071 60.226 58.000 0.259 0.000 1.215 230 F CB -0.824 38.358 39.000 0.303 0.000 0.972 230 F HN -0.143 nan 8.300 nan 0.000 0.483 231 V N 0.776 120.633 119.914 -0.095 0.000 2.287 231 V HA -0.358 3.761 4.120 -0.003 0.000 0.248 231 V C 2.344 178.334 176.094 -0.174 0.000 1.053 231 V CA 2.230 64.400 62.300 -0.216 0.000 1.027 231 V CB -0.934 30.871 31.823 -0.029 0.000 0.646 231 V HN 0.395 nan 8.190 nan 0.000 0.447 232 N N 0.104 118.772 118.700 -0.053 0.000 2.166 232 N HA -0.127 4.611 4.740 -0.003 0.000 0.186 232 N C 1.788 177.277 175.510 -0.035 0.000 1.019 232 N CA 1.334 54.374 53.050 -0.017 0.000 0.856 232 N CB -0.357 38.149 38.487 0.030 0.000 0.993 232 N HN 0.368 nan 8.380 nan 0.000 0.426 233 V N 1.703 121.583 119.914 -0.056 0.000 2.220 233 V HA -0.195 3.923 4.120 -0.003 0.000 0.246 233 V C 2.612 178.603 176.094 -0.172 0.000 1.049 233 V CA 1.477 63.749 62.300 -0.046 0.000 1.003 233 V CB -0.448 31.387 31.823 0.021 0.000 0.634 233 V HN 0.298 nan 8.190 nan 0.000 0.444 234 R N -0.057 120.190 120.500 -0.422 0.000 2.159 234 R HA -0.167 4.171 4.340 -0.003 0.000 0.237 234 R C 1.172 177.352 176.300 -0.200 0.000 1.131 234 R CA 1.730 57.583 56.100 -0.411 0.000 0.982 234 R CB -0.337 29.487 30.300 -0.793 0.000 0.868 234 R HN 0.562 nan 8.270 nan 0.000 0.453 235 D N -0.821 119.506 120.400 -0.121 0.000 2.395 235 D HA 0.153 4.791 4.640 -0.003 0.000 0.213 235 D C 1.305 177.586 176.300 -0.032 0.000 1.110 235 D CA 0.442 54.450 54.000 0.014 0.000 0.835 235 D CB 0.556 41.411 40.800 0.092 0.000 0.965 235 D HN 0.133 nan 8.370 nan 0.000 0.505 236 A N 1.747 124.524 122.820 -0.071 0.000 1.882 236 A HA -0.290 4.028 4.320 -0.003 0.000 0.220 236 A C 2.349 179.888 177.584 -0.076 0.000 1.253 236 A CA 2.827 54.840 52.037 -0.040 0.000 0.664 236 A CB -0.982 18.009 19.000 -0.015 0.000 0.838 236 A HN 0.283 nan 8.150 nan 0.000 0.460 237 A N -1.395 121.316 122.820 -0.183 0.000 1.884 237 A HA -0.161 4.157 4.320 -0.003 0.000 0.219 237 A C 2.096 179.581 177.584 -0.165 0.000 1.197 237 A CA 2.083 53.983 52.037 -0.228 0.000 0.637 237 A CB -1.099 17.683 19.000 -0.364 0.000 0.827 237 A HN 0.699 nan 8.150 nan 0.000 0.450 238 Y N 0.283 120.569 120.300 -0.024 0.000 2.128 238 Y HA -0.243 4.305 4.550 -0.003 0.000 0.284 238 Y C 2.729 178.618 175.900 -0.018 0.000 1.154 238 Y CA 1.564 59.650 58.100 -0.024 0.000 1.149 238 Y CB -1.032 37.408 38.460 -0.032 0.000 0.976 238 Y HN 0.462 nan 8.280 nan 0.000 0.505 239 Q N -0.156 119.711 119.800 0.113 0.000 2.124 239 Q HA -0.127 4.211 4.340 -0.003 0.000 0.202 239 Q C 2.145 178.165 176.000 0.034 0.000 0.977 239 Q CA 1.894 57.736 55.803 0.065 0.000 0.850 239 Q CB -0.334 28.433 28.738 0.049 0.000 0.901 239 Q HN 0.548 nan 8.270 nan 0.000 0.429 240 I N -0.230 120.344 120.570 0.007 0.000 2.584 240 I HA -0.159 4.009 4.170 -0.003 0.000 0.255 240 I C 2.004 178.109 176.117 -0.021 0.000 1.145 240 I CA 0.531 61.819 61.300 -0.020 0.000 1.462 240 I CB -0.092 37.876 38.000 -0.054 0.000 1.102 240 I HN 0.111 nan 8.210 nan 0.000 0.433 241 I N 1.223 121.794 120.570 0.000 0.000 2.163 241 I HA -0.325 3.843 4.170 -0.003 0.000 0.243 241 I C 2.762 178.895 176.117 0.028 0.000 1.085 241 I CA 1.761 63.073 61.300 0.020 0.000 1.347 241 I CB -0.307 37.731 38.000 0.063 0.000 1.044 241 I HN 0.319 nan 8.210 nan 0.000 0.408 242 E N 1.152 121.379 120.200 0.045 0.000 2.077 242 E HA -0.298 4.050 4.350 -0.003 0.000 0.193 242 E C 2.106 178.718 176.600 0.019 0.000 0.989 242 E CA 1.503 57.925 56.400 0.037 0.000 0.800 242 E CB 0.036 29.762 29.700 0.043 0.000 0.746 242 E HN 0.369 nan 8.360 nan 0.000 0.452 243 K N 0.114 120.521 120.400 0.011 0.000 2.116 243 K HA -0.056 4.263 4.320 -0.003 0.000 0.203 243 K C 1.750 178.345 176.600 -0.008 0.000 1.052 243 K CA 1.545 57.833 56.287 0.003 0.000 0.952 243 K CB 0.243 32.745 32.500 0.002 0.000 0.729 243 K HN 0.026 nan 8.250 nan 0.000 0.446 244 K N -1.882 118.503 120.400 -0.025 0.000 2.609 244 K HA 0.156 4.474 4.320 -0.003 0.000 0.195 244 K C 0.675 177.246 176.600 -0.049 0.000 1.144 244 K CA 0.727 56.990 56.287 -0.040 0.000 1.084 244 K CB 1.112 33.574 32.500 -0.063 0.000 0.877 244 K HN 0.209 nan 8.250 nan 0.000 0.540 245 G N 0.862 109.648 108.800 -0.024 0.000 2.417 245 G HA2 -0.286 3.673 3.960 -0.003 0.000 0.233 245 G HA3 -0.286 3.673 3.960 -0.003 0.000 0.233 245 G C 0.222 175.128 174.900 0.010 0.000 1.103 245 G CA 0.253 45.351 45.100 -0.004 0.000 0.647 245 G HN 0.994 nan 8.290 nan 0.000 0.512 246 A N -1.049 121.761 122.820 -0.017 0.000 2.606 246 A HA 0.956 5.274 4.320 -0.003 0.000 0.293 246 A C -0.149 177.435 177.584 -0.001 0.000 1.082 246 A CA 0.858 52.923 52.037 0.046 0.000 0.685 246 A CB 1.174 20.231 19.000 0.095 0.000 1.284 246 A HN 1.899 nan 8.150 nan 0.000 0.408 247 T N -1.765 112.810 114.554 0.035 0.000 2.912 247 T HA 0.732 5.080 4.350 -0.003 0.000 0.288 247 T C -0.227 174.459 174.700 -0.023 0.000 1.030 247 T CA 0.282 62.267 62.100 -0.192 0.000 1.020 247 T CB 1.180 69.966 68.868 -0.137 0.000 1.056 247 T HN 1.759 nan 8.240 nan 0.000 0.480 248 Y N -1.869 118.330 120.300 -0.168 0.000 2.896 248 Y HA 0.248 4.796 4.550 -0.003 0.000 0.324 248 Y C 0.682 176.554 175.900 -0.047 0.000 0.908 248 Y CA -0.831 57.211 58.100 -0.097 0.000 1.020 248 Y CB -0.696 37.715 38.460 -0.081 0.000 1.430 248 Y HN 0.528 nan 8.280 nan 0.000 0.560 249 Y N 1.700 121.922 120.300 -0.131 0.000 2.397 249 Y HA 0.352 4.899 4.550 -0.005 0.000 0.292 249 Y C 2.462 178.371 175.900 0.014 0.000 1.115 249 Y CA 1.034 59.139 58.100 0.009 0.000 1.208 249 Y CB -0.668 37.764 38.460 -0.046 0.000 1.046 249 Y HN 0.296 nan 8.280 nan 0.000 0.552 250 G N -0.057 108.796 108.800 0.088 0.000 2.408 250 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.217 250 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.217 250 G C 1.672 176.612 174.900 0.067 0.000 1.150 250 G CA 1.060 46.196 45.100 0.058 0.000 0.776 250 G HN 0.320 nan 8.290 nan 0.000 0.542 251 I N 1.514 122.127 120.570 0.071 0.000 2.235 251 I HA 0.152 4.320 4.170 -0.003 0.000 0.241 251 I C 3.031 179.219 176.117 0.119 0.000 1.085 251 I CA 1.086 62.425 61.300 0.065 0.000 1.378 251 I CB -0.633 37.399 38.000 0.054 0.000 1.076 251 I HN 0.183 nan 8.210 nan 0.000 0.415 252 A N 0.686 123.628 122.820 0.203 0.000 1.915 252 A HA -0.297 4.021 4.320 -0.003 0.000 0.220 252 A C 2.263 180.001 177.584 0.256 0.000 1.198 252 A CA 2.550 54.763 52.037 0.294 0.000 0.647 252 A CB -0.737 18.483 19.000 0.366 0.000 0.825 252 A HN 0.493 nan 8.150 nan 0.000 0.456 253 M N -0.970 118.739 119.600 0.182 0.000 2.175 253 M HA -0.071 4.407 4.480 -0.003 0.000 0.264 253 M C 2.331 178.696 176.300 0.108 0.000 1.063 253 M CA 1.443 56.820 55.300 0.128 0.000 1.119 253 M CB -1.861 30.794 32.600 0.091 0.000 1.377 253 M HN 0.492 nan 8.290 nan 0.000 0.415 254 G N 0.200 109.055 108.800 0.092 0.000 2.404 254 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.215 254 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.215 254 G C 1.535 176.468 174.900 0.055 0.000 1.174 254 G CA 0.404 45.538 45.100 0.057 0.000 0.780 254 G HN 0.285 nan 8.290 nan 0.000 0.537 255 L N 1.216 122.479 121.223 0.066 0.000 2.056 255 L HA 0.189 4.527 4.340 -0.003 0.000 0.207 255 L C 3.226 180.209 176.870 0.188 0.000 1.078 255 L CA 1.627 56.483 54.840 0.027 0.000 0.749 255 L CB -0.704 41.257 42.059 -0.163 0.000 0.901 255 L HN 0.268 nan 8.230 nan 0.000 0.433 256 A N -0.722 122.272 122.820 0.289 0.000 1.972 256 A HA -0.235 4.083 4.320 -0.003 0.000 0.219 256 A C 2.432 180.087 177.584 0.119 0.000 1.169 256 A CA 1.767 53.947 52.037 0.238 0.000 0.635 256 A CB -0.451 18.636 19.000 0.146 0.000 0.810 256 A HN 0.358 nan 8.150 nan 0.000 0.446 257 R N -0.334 120.225 120.500 0.098 0.000 2.073 257 R HA -0.008 4.330 4.340 -0.003 0.000 0.229 257 R C 1.739 178.067 176.300 0.046 0.000 1.120 257 R CA 1.893 58.032 56.100 0.065 0.000 0.967 257 R CB -0.875 29.463 30.300 0.064 0.000 0.862 257 R HN 0.205 nan 8.270 nan 0.000 0.436 258 V N 0.473 120.414 119.914 0.045 0.000 2.343 258 V HA -0.221 3.898 4.120 -0.003 0.000 0.247 258 V C 1.964 178.067 176.094 0.014 0.000 1.051 258 V CA 2.361 64.677 62.300 0.027 0.000 1.036 258 V CB -0.741 31.093 31.823 0.019 0.000 0.654 258 V HN 0.474 nan 8.190 nan 0.000 0.451 259 T N 1.007 115.584 114.554 0.039 0.000 2.803 259 T HA -0.231 4.118 4.350 -0.003 0.000 0.269 259 T C 1.846 176.492 174.700 -0.090 0.000 1.052 259 T CA 1.913 64.027 62.100 0.023 0.000 1.136 259 T CB -0.286 68.658 68.868 0.126 0.000 0.864 259 T HN 0.676 nan 8.240 nan 0.000 0.467 260 R N 1.444 121.877 120.500 -0.112 0.000 2.127 260 R HA 0.425 4.764 4.340 -0.003 0.000 0.217 260 R C 2.734 178.889 176.300 -0.241 0.000 1.074 260 R CA 0.793 56.689 56.100 -0.341 0.000 0.991 260 R CB -0.589 29.574 30.300 -0.229 0.000 0.895 260 R HN 0.276 nan 8.270 nan 0.000 0.450 261 A N 2.384 125.163 122.820 -0.069 0.000 1.917 261 A HA -0.165 4.153 4.320 -0.003 0.000 0.219 261 A C 2.194 179.761 177.584 -0.029 0.000 1.182 261 A CA 1.514 53.544 52.037 -0.011 0.000 0.633 261 A CB -0.598 18.412 19.000 0.016 0.000 0.819 261 A HN 0.269 nan 8.150 nan 0.000 0.448 262 I N -0.451 120.088 120.570 -0.050 0.000 2.072 262 I HA -0.251 3.917 4.170 -0.003 0.000 0.235 262 I C 2.266 178.349 176.117 -0.055 0.000 1.058 262 I CA 1.397 62.676 61.300 -0.034 0.000 1.320 262 I CB -0.582 37.407 38.000 -0.018 0.000 1.047 262 I HN 0.252 nan 8.210 nan 0.000 0.397 263 L N -0.072 121.067 121.223 -0.139 0.000 2.353 263 L HA -0.200 4.138 4.340 -0.003 0.000 0.220 263 L C 1.642 178.521 176.870 0.015 0.000 1.133 263 L CA 1.365 56.142 54.840 -0.104 0.000 0.798 263 L CB -0.897 41.083 42.059 -0.133 0.000 0.922 263 L HN 0.442 nan 8.230 nan 0.000 0.445 264 H N -1.545 117.538 119.070 0.022 0.000 2.594 264 H HA 0.105 4.659 4.556 -0.003 0.000 0.279 264 H C 0.430 175.769 175.328 0.018 0.000 1.042 264 H CA -0.392 55.667 56.048 0.018 0.000 1.177 264 H CB 0.241 30.013 29.762 0.017 0.000 1.524 264 H HN 0.230 nan 8.280 nan 0.000 0.537 265 N N 2.200 120.957 118.700 0.096 0.000 2.678 265 N HA -0.246 4.493 4.740 -0.003 0.000 0.268 265 N C 0.241 175.793 175.510 0.070 0.000 1.010 265 N CA 0.345 53.433 53.050 0.063 0.000 0.784 265 N CB -0.412 38.108 38.487 0.056 0.000 0.905 265 N HN 0.648 nan 8.380 nan 0.000 0.552 266 E N 0.632 120.874 120.200 0.070 0.000 2.170 266 E HA -0.063 4.285 4.350 -0.003 0.000 0.191 266 E C 0.020 176.648 176.600 0.046 0.000 0.981 266 E CA 0.660 57.100 56.400 0.067 0.000 0.830 266 E CB -0.069 29.675 29.700 0.073 0.000 0.775 266 E HN 0.761 nan 8.360 nan 0.000 0.470 267 N N -0.098 118.625 118.700 0.038 0.000 2.756 267 N HA -0.191 4.547 4.740 -0.003 0.000 0.248 267 N C -1.034 174.496 175.510 0.032 0.000 1.062 267 N CA 0.164 53.232 53.050 0.031 0.000 0.696 267 N CB -0.868 37.635 38.487 0.026 0.000 0.946 267 N HN 0.124 nan 8.380 nan 0.000 0.548 268 A N 0.689 123.530 122.820 0.036 0.000 2.289 268 A HA 0.590 4.908 4.320 -0.003 0.000 0.298 268 A C 0.657 178.263 177.584 0.038 0.000 1.208 268 A CA -0.593 51.468 52.037 0.039 0.000 0.845 268 A CB 0.520 19.547 19.000 0.046 0.000 1.125 268 A HN 0.369 nan 8.150 nan 0.000 0.517 269 I N 2.299 122.895 120.570 0.043 0.000 2.634 269 I HA 0.233 4.401 4.170 -0.003 0.000 0.284 269 I C -0.267 175.873 176.117 0.038 0.000 1.124 269 I CA 0.370 61.696 61.300 0.043 0.000 1.417 269 I CB 0.282 38.322 38.000 0.066 0.000 1.396 269 I HN 0.474 nan 8.210 nan 0.000 0.571 270 L N 4.504 125.727 121.223 0.001 0.000 2.482 270 L HA 0.271 4.609 4.340 -0.003 0.000 0.263 270 L C -0.106 176.713 176.870 -0.084 0.000 0.957 270 L CA -0.745 54.089 54.840 -0.010 0.000 0.836 270 L CB 2.594 44.660 42.059 0.012 0.000 1.324 270 L HN 0.622 nan 8.230 nan 0.000 0.406 271 T N 0.436 114.914 114.554 -0.127 0.000 3.185 271 T HA 0.431 4.779 4.350 -0.003 0.000 0.287 271 T C -0.020 174.624 174.700 -0.094 0.000 1.051 271 T CA -0.561 61.416 62.100 -0.205 0.000 1.051 271 T CB -0.128 68.574 68.868 -0.277 0.000 1.034 271 T HN 0.372 nan 8.240 nan 0.000 0.685 272 V N -0.134 119.745 119.914 -0.059 0.000 3.229 272 V HA 0.722 4.840 4.120 -0.003 0.000 0.310 272 V C 0.326 176.433 176.094 0.022 0.000 1.206 272 V CA -1.250 61.043 62.300 -0.011 0.000 1.051 272 V CB 1.546 33.377 31.823 0.013 0.000 1.183 272 V HN 0.513 nan 8.190 nan 0.000 0.466 273 S N 1.727 117.466 115.700 0.065 0.000 2.503 273 S HA 0.629 5.097 4.470 -0.003 0.000 0.317 273 S C 0.158 174.906 174.600 0.247 0.000 1.162 273 S CA 0.215 58.501 58.200 0.144 0.000 1.124 273 S CB -0.939 62.347 63.200 0.144 0.000 1.207 273 S HN 1.321 nan 8.310 nan 0.000 0.538 274 A N 3.852 126.778 122.820 0.177 0.000 2.312 274 A HA 0.636 4.955 4.320 -0.003 0.000 0.328 274 A C -0.762 176.787 177.584 -0.058 0.000 1.158 274 A CA -0.627 51.474 52.037 0.106 0.000 0.821 274 A CB 0.518 19.544 19.000 0.044 0.000 1.170 274 A HN 0.762 nan 8.150 nan 0.000 0.490 275 Y N 2.082 122.017 120.300 -0.609 0.000 2.308 275 Y HA 0.646 5.194 4.550 -0.003 0.000 0.329 275 Y C -0.876 174.689 175.900 -0.559 0.000 1.111 275 Y CA -0.689 56.762 58.100 -1.082 0.000 1.179 275 Y CB 0.689 37.871 38.460 -2.129 0.000 1.201 275 Y HN 0.565 nan 8.280 nan 0.000 0.483 276 L N 4.858 125.626 121.223 -0.758 0.000 2.319 276 L HA 0.469 4.807 4.340 -0.003 0.000 0.267 276 L C -1.099 175.341 176.870 -0.716 0.000 1.011 276 L CA -0.912 53.640 54.840 -0.480 0.000 0.818 276 L CB 1.926 43.893 42.059 -0.154 0.000 1.316 276 L HN 0.679 nan 8.230 nan 0.000 0.432 277 D N 0.396 120.579 120.400 -0.363 0.000 2.934 277 D HA 0.419 5.057 4.640 -0.003 0.000 0.249 277 D C 0.448 176.688 176.300 -0.100 0.000 1.293 277 D CA 0.788 54.646 54.000 -0.238 0.000 0.812 277 D CB 0.495 41.199 40.800 -0.161 0.000 1.439 277 D HN 0.727 nan 8.370 nan 0.000 0.555 278 G N 1.314 110.071 108.800 -0.071 0.000 2.284 278 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.230 278 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.230 278 G C 1.078 175.965 174.900 -0.023 0.000 1.021 278 G CA 0.219 45.300 45.100 -0.030 0.000 0.619 278 G HN 0.432 nan 8.290 nan 0.000 0.510 279 L N -0.094 121.114 121.223 -0.026 0.000 2.021 279 L HA 0.054 4.392 4.340 -0.003 0.000 0.215 279 L C 2.072 178.858 176.870 -0.140 0.000 1.074 279 L CA 2.180 56.981 54.840 -0.065 0.000 0.760 279 L CB -0.849 41.208 42.059 -0.005 0.000 0.889 279 L HN 0.476 nan 8.230 nan 0.000 0.433 280 Y N -0.969 119.340 120.300 0.015 0.000 2.658 280 Y HA 0.395 4.944 4.550 -0.003 0.000 0.276 280 Y C 1.489 177.461 175.900 0.120 0.000 1.167 280 Y CA 0.235 58.365 58.100 0.049 0.000 1.230 280 Y CB 0.036 38.550 38.460 0.091 0.000 1.144 280 Y HN 0.287 nan 8.280 nan 0.000 0.529 281 G N 0.033 108.909 108.800 0.127 0.000 2.143 281 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.248 281 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.248 281 G C -0.124 174.839 174.900 0.106 0.000 0.991 281 G CA 0.048 45.198 45.100 0.084 0.000 0.689 281 G HN 0.260 nan 8.290 nan 0.000 0.522 282 E N -0.535 119.745 120.200 0.134 0.000 2.359 282 E HA 0.771 5.120 4.350 -0.003 0.000 0.266 282 E C 0.401 176.994 176.600 -0.013 0.000 0.920 282 E CA -0.713 55.735 56.400 0.079 0.000 0.788 282 E CB 1.680 31.439 29.700 0.097 0.000 1.279 282 E HN 0.540 nan 8.360 nan 0.000 0.438 283 R N -0.136 120.323 120.500 -0.067 0.000 2.739 283 R HA 0.312 4.650 4.340 -0.003 0.000 0.271 283 R C -1.127 175.060 176.300 -0.188 0.000 1.010 283 R CA -0.976 55.037 56.100 -0.146 0.000 0.897 283 R CB 1.038 31.293 30.300 -0.076 0.000 1.236 283 R HN 0.508 nan 8.270 nan 0.000 0.466 284 D N 0.260 120.458 120.400 -0.337 0.000 2.697 284 D HA -0.157 4.481 4.640 -0.003 0.000 0.238 284 D C -1.481 174.766 176.300 -0.089 0.000 1.152 284 D CA 1.006 54.899 54.000 -0.178 0.000 0.666 284 D CB -0.177 40.714 40.800 0.151 0.000 1.037 284 D HN 0.271 nan 8.370 nan 0.000 0.423 285 V N 0.742 120.443 119.914 -0.355 0.000 3.087 285 V HA 0.625 4.743 4.120 -0.003 0.000 0.306 285 V C -1.499 174.535 176.094 -0.101 0.000 1.187 285 V CA -0.863 61.372 62.300 -0.109 0.000 0.999 285 V CB 1.781 33.512 31.823 -0.154 0.000 1.049 285 V HN 0.075 nan 8.190 nan 0.000 0.431 286 Y N 5.668 126.030 120.300 0.102 0.000 2.331 286 Y HA 0.779 5.327 4.550 -0.003 0.000 0.338 286 Y C 0.222 176.135 175.900 0.021 0.000 0.992 286 Y CA -0.311 57.866 58.100 0.129 0.000 1.121 286 Y CB 1.710 40.315 38.460 0.242 0.000 1.184 286 Y HN 0.579 nan 8.280 nan 0.000 0.469 287 I N 1.066 121.722 120.570 0.143 0.000 2.984 287 I HA 0.419 4.587 4.170 -0.003 0.000 0.303 287 I C -0.349 175.811 176.117 0.072 0.000 1.381 287 I CA -0.852 60.488 61.300 0.066 0.000 0.988 287 I CB 2.192 40.173 38.000 -0.031 0.000 1.307 287 I HN 0.706 nan 8.210 nan 0.000 0.460 288 G N 4.117 112.949 108.800 0.055 0.000 2.356 288 G HA2 0.469 4.427 3.960 -0.003 0.000 0.273 288 G HA3 0.469 4.427 3.960 -0.003 0.000 0.273 288 G C -1.010 173.855 174.900 -0.059 0.000 1.213 288 G CA -0.040 45.066 45.100 0.009 0.000 0.955 288 G HN 0.405 nan 8.290 nan 0.000 0.454 289 V N 4.727 124.564 119.914 -0.128 0.000 3.120 289 V HA 0.664 4.782 4.120 -0.003 0.000 0.303 289 V C -2.398 173.563 176.094 -0.222 0.000 1.238 289 V CA -2.039 60.108 62.300 -0.254 0.000 1.008 289 V CB 3.113 34.786 31.823 -0.251 0.000 1.064 289 V HN 0.613 nan 8.190 nan 0.000 0.434 290 P HA 0.419 nan 4.420 nan 0.000 0.267 290 P C -1.100 176.155 177.300 -0.074 0.000 1.205 290 P CA 0.210 63.158 63.100 -0.253 0.000 0.765 290 P CB 0.940 32.508 31.700 -0.220 0.000 0.828 291 A N 3.360 126.152 122.820 -0.047 0.000 2.515 291 A HA 0.497 4.815 4.320 -0.003 0.000 0.298 291 A C -0.885 176.706 177.584 0.011 0.000 1.059 291 A CA -0.715 51.323 52.037 0.003 0.000 0.698 291 A CB 1.443 20.453 19.000 0.016 0.000 1.289 291 A HN 0.269 nan 8.150 nan 0.000 0.404 292 V N 3.971 123.899 119.914 0.023 0.000 2.408 292 V HA 0.214 4.332 4.120 -0.003 0.000 0.267 292 V C -0.178 175.932 176.094 0.026 0.000 1.047 292 V CA -0.208 62.107 62.300 0.025 0.000 0.937 292 V CB 0.493 32.331 31.823 0.025 0.000 0.999 292 V HN 0.602 nan 8.190 nan 0.000 0.472 293 I N 6.243 126.829 120.570 0.027 0.000 2.396 293 I HA 0.457 4.625 4.170 -0.003 0.000 0.292 293 I C 0.425 176.559 176.117 0.027 0.000 0.999 293 I CA 0.112 61.429 61.300 0.028 0.000 1.310 293 I CB 0.942 38.958 38.000 0.027 0.000 1.404 293 I HN 0.904 nan 8.210 nan 0.000 0.496 294 N N 4.387 123.103 118.700 0.026 0.000 3.506 294 N HA 0.331 5.069 4.740 -0.003 0.000 0.331 294 N C 0.590 176.113 175.510 0.022 0.000 1.631 294 N CA -0.729 52.336 53.050 0.025 0.000 0.786 294 N CB 1.325 39.827 38.487 0.025 0.000 2.023 294 N HN 0.154 nan 8.380 nan 0.000 0.621 295 R N 0.294 120.807 120.500 0.023 0.000 2.152 295 R HA 0.032 4.370 4.340 -0.003 0.000 0.232 295 R C 0.226 176.535 176.300 0.016 0.000 1.117 295 R CA 1.465 57.577 56.100 0.020 0.000 0.981 295 R CB -1.369 28.945 30.300 0.023 0.000 0.870 295 R HN 0.653 nan 8.270 nan 0.000 0.451 296 N N -0.302 118.407 118.700 0.014 0.000 2.251 296 N HA 0.193 4.931 4.740 -0.003 0.000 0.217 296 N C 0.298 175.817 175.510 0.016 0.000 1.124 296 N CA 0.238 53.293 53.050 0.009 0.000 0.843 296 N CB 0.925 39.413 38.487 0.002 0.000 1.024 296 N HN 0.301 nan 8.380 nan 0.000 0.501 297 G N 1.349 110.165 108.800 0.028 0.000 2.542 297 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.235 297 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.235 297 G C -0.348 174.574 174.900 0.036 0.000 1.286 297 G CA -0.879 44.247 45.100 0.043 0.000 0.904 297 G HN 0.104 nan 8.290 nan 0.000 0.577 298 I N 2.328 122.925 120.570 0.045 0.000 2.818 298 I HA -0.011 4.157 4.170 -0.003 0.000 0.285 298 I C 2.028 178.163 176.117 0.030 0.000 1.160 298 I CA 0.716 62.043 61.300 0.044 0.000 1.370 298 I CB 0.306 38.346 38.000 0.066 0.000 1.440 298 I HN 0.718 nan 8.210 nan 0.000 0.555 299 R N 5.343 125.860 120.500 0.027 0.000 2.073 299 R HA -0.117 4.221 4.340 -0.003 0.000 0.234 299 R C -0.329 175.987 176.300 0.027 0.000 1.134 299 R CA 1.361 57.474 56.100 0.022 0.000 0.952 299 R CB 0.469 30.781 30.300 0.020 0.000 0.850 299 R HN 0.783 nan 8.270 nan 0.000 0.433 300 E N -2.141 118.079 120.200 0.033 0.000 2.389 300 E HA 0.202 4.550 4.350 -0.003 0.000 0.281 300 E C -1.671 174.953 176.600 0.040 0.000 1.072 300 E CA -0.664 55.759 56.400 0.038 0.000 0.845 300 E CB 1.682 31.399 29.700 0.028 0.000 1.239 300 E HN -0.160 nan 8.360 nan 0.000 0.434 301 V N 2.056 121.998 119.914 0.047 0.000 2.546 301 V HA 0.349 4.467 4.120 -0.003 0.000 0.284 301 V C 0.126 176.256 176.094 0.061 0.000 1.050 301 V CA -0.481 61.855 62.300 0.061 0.000 0.981 301 V CB 0.701 32.575 31.823 0.084 0.000 0.990 301 V HN 0.554 nan 8.190 nan 0.000 0.474 302 I N 3.803 124.418 120.570 0.074 0.000 2.365 302 I HA 0.315 4.483 4.170 -0.003 0.000 0.291 302 I C 0.461 176.647 176.117 0.114 0.000 1.004 302 I CA -0.065 61.276 61.300 0.067 0.000 1.311 302 I CB 1.087 39.127 38.000 0.066 0.000 1.401 302 I HN 0.665 nan 8.210 nan 0.000 0.491 303 E N 8.005 128.182 120.200 -0.039 0.000 2.103 303 E HA 0.283 4.631 4.350 -0.003 0.000 0.254 303 E C -0.488 176.026 176.600 -0.144 0.000 0.940 303 E CA -0.627 55.582 56.400 -0.318 0.000 0.771 303 E CB 0.847 30.213 29.700 -0.556 0.000 1.153 303 E HN 0.546 nan 8.360 nan 0.000 0.428 304 I N 0.095 120.701 120.570 0.060 0.000 2.720 304 I HA 0.292 4.460 4.170 -0.003 0.000 0.287 304 I C 0.285 176.429 176.117 0.044 0.000 1.090 304 I CA -0.562 60.797 61.300 0.099 0.000 1.384 304 I CB 0.847 38.973 38.000 0.211 0.000 1.420 304 I HN 0.281 nan 8.210 nan 0.000 0.575 305 E N 5.062 125.286 120.200 0.040 0.000 2.217 305 E HA 0.318 4.666 4.350 -0.003 0.000 0.279 305 E C -1.026 175.599 176.600 0.042 0.000 1.068 305 E CA -0.350 56.064 56.400 0.023 0.000 0.882 305 E CB 0.733 30.448 29.700 0.025 0.000 1.039 305 E HN 0.506 nan 8.360 nan 0.000 0.418 306 L N 3.543 124.790 121.223 0.040 0.000 2.352 306 L HA 0.326 4.664 4.340 -0.003 0.000 0.269 306 L C 0.470 177.367 176.870 0.045 0.000 1.034 306 L CA -1.182 53.687 54.840 0.048 0.000 0.806 306 L CB 1.102 43.196 42.059 0.059 0.000 1.244 306 L HN 0.569 nan 8.230 nan 0.000 0.447 307 N N -0.748 117.982 118.700 0.049 0.000 2.434 307 N HA 0.065 4.804 4.740 -0.003 0.000 0.266 307 N C 0.157 175.699 175.510 0.054 0.000 1.223 307 N CA -0.512 52.566 53.050 0.046 0.000 0.972 307 N CB 0.534 39.049 38.487 0.046 0.000 1.207 307 N HN 0.439 nan 8.380 nan 0.000 0.525 308 D N -0.495 119.933 120.400 0.047 0.000 2.149 308 D HA -0.199 4.440 4.640 -0.003 0.000 0.198 308 D C 0.926 177.265 176.300 0.065 0.000 0.990 308 D CA 1.406 55.437 54.000 0.052 0.000 0.839 308 D CB -0.300 40.523 40.800 0.039 0.000 0.948 308 D HN 0.773 nan 8.370 nan 0.000 0.460 309 D N 0.978 121.412 120.400 0.058 0.000 2.104 309 D HA -0.177 4.461 4.640 -0.003 0.000 0.194 309 D C 1.785 178.132 176.300 0.079 0.000 0.994 309 D CA 1.352 55.389 54.000 0.062 0.000 0.830 309 D CB 0.068 40.901 40.800 0.055 0.000 0.959 309 D HN 0.233 nan 8.370 nan 0.000 0.452 310 E N -0.195 120.052 120.200 0.080 0.000 2.046 310 E HA -0.115 4.233 4.350 -0.003 0.000 0.190 310 E C 2.205 178.896 176.600 0.151 0.000 0.982 310 E CA 0.635 57.089 56.400 0.091 0.000 0.800 310 E CB 0.043 29.778 29.700 0.058 0.000 0.756 310 E HN 0.161 nan 8.360 nan 0.000 0.449 311 K N 1.022 121.505 120.400 0.138 0.000 2.077 311 K HA -0.225 4.093 4.320 -0.003 0.000 0.213 311 K C 1.764 178.516 176.600 0.253 0.000 1.051 311 K CA 1.349 57.747 56.287 0.184 0.000 0.929 311 K CB -0.577 31.998 32.500 0.125 0.000 0.715 311 K HN 0.255 nan 8.250 nan 0.000 0.451 312 N N 0.650 119.464 118.700 0.190 0.000 2.106 312 N HA -0.137 4.601 4.740 -0.003 0.000 0.188 312 N C 1.871 177.504 175.510 0.205 0.000 1.029 312 N CA 1.133 54.299 53.050 0.194 0.000 0.848 312 N CB -0.016 38.543 38.487 0.120 0.000 1.007 312 N HN 0.361 nan 8.380 nan 0.000 0.423 313 R N -0.318 120.285 120.500 0.172 0.000 2.161 313 R HA 0.027 4.365 4.340 -0.003 0.000 0.213 313 R C 1.929 178.311 176.300 0.136 0.000 1.055 313 R CA 0.381 56.579 56.100 0.164 0.000 0.996 313 R CB -0.608 29.765 30.300 0.122 0.000 0.901 313 R HN 0.130 nan 8.270 nan 0.000 0.456 314 F N 2.416 122.387 119.950 0.035 0.000 2.075 314 F HA -0.232 4.293 4.527 -0.003 0.000 0.297 314 F C 2.560 178.338 175.800 -0.037 0.000 1.113 314 F CA 2.008 59.997 58.000 -0.019 0.000 1.218 314 F CB -0.607 38.390 39.000 -0.006 0.000 0.984 314 F HN 0.065 nan 8.300 nan 0.000 0.472 315 H N -0.980 118.126 119.070 0.060 0.000 2.290 315 H HA -0.256 4.298 4.556 -0.003 0.000 0.298 315 H C 2.361 177.632 175.328 -0.095 0.000 1.087 315 H CA 2.539 58.561 56.048 -0.044 0.000 1.291 315 H CB -1.022 28.791 29.762 0.086 0.000 1.369 315 H HN 0.495 nan 8.280 nan 0.000 0.492 316 H N -0.425 118.359 119.070 -0.477 0.000 2.353 316 H HA -0.140 4.414 4.556 -0.003 0.000 0.298 316 H C 2.522 177.612 175.328 -0.396 0.000 1.103 316 H CA 2.176 57.977 56.048 -0.412 0.000 1.293 316 H CB -0.699 28.972 29.762 -0.152 0.000 1.372 316 H HN 0.357 nan 8.280 nan 0.000 0.501 317 S N -0.634 114.717 115.700 -0.581 0.000 2.355 317 S HA -0.109 4.359 4.470 -0.003 0.000 0.222 317 S C 2.451 176.705 174.600 -0.577 0.000 1.031 317 S CA 1.230 59.081 58.200 -0.582 0.000 0.993 317 S CB -0.865 62.091 63.200 -0.406 0.000 0.859 317 S HN 0.675 nan 8.310 nan 0.000 0.453 318 A N 1.561 123.966 122.820 -0.691 0.000 1.908 318 A HA 0.091 4.409 4.320 -0.003 0.000 0.218 318 A C 2.488 179.833 177.584 -0.398 0.000 1.181 318 A CA 2.076 53.778 52.037 -0.559 0.000 0.627 318 A CB -1.483 17.180 19.000 -0.561 0.000 0.818 318 A HN 0.802 nan 8.150 nan 0.000 0.445 319 A N -1.295 121.249 122.820 -0.460 0.000 1.883 319 A HA -0.123 4.195 4.320 -0.003 0.000 0.217 319 A C 2.318 179.741 177.584 -0.268 0.000 1.186 319 A CA 2.399 54.250 52.037 -0.309 0.000 0.624 319 A CB -1.402 17.413 19.000 -0.308 0.000 0.822 319 A HN 0.425 nan 8.150 nan 0.000 0.444 320 T N 0.395 114.732 114.554 -0.362 0.000 2.665 320 T HA -0.145 4.203 4.350 -0.003 0.000 0.268 320 T C 1.804 176.366 174.700 -0.230 0.000 1.035 320 T CA 1.654 63.572 62.100 -0.303 0.000 1.151 320 T CB -0.409 68.214 68.868 -0.407 0.000 0.862 320 T HN 0.383 nan 8.240 nan 0.000 0.438 321 L N 0.343 121.417 121.223 -0.247 0.000 2.005 321 L HA -0.099 4.239 4.340 -0.003 0.000 0.207 321 L C 2.801 179.549 176.870 -0.203 0.000 1.072 321 L CA 1.101 55.814 54.840 -0.211 0.000 0.744 321 L CB -0.524 41.410 42.059 -0.208 0.000 0.895 321 L HN 0.082 nan 8.230 nan 0.000 0.433 322 K N 0.474 120.754 120.400 -0.200 0.000 2.066 322 K HA -0.246 4.072 4.320 -0.003 0.000 0.221 322 K C 2.192 178.706 176.600 -0.142 0.000 1.056 322 K CA 2.274 58.461 56.287 -0.166 0.000 0.950 322 K CB -0.976 31.441 32.500 -0.139 0.000 0.726 322 K HN 0.342 nan 8.250 nan 0.000 0.456 323 S N 0.881 116.504 115.700 -0.128 0.000 2.356 323 S HA -0.114 4.354 4.470 -0.003 0.000 0.223 323 S C 2.315 176.843 174.600 -0.120 0.000 1.032 323 S CA 1.486 59.625 58.200 -0.102 0.000 1.005 323 S CB -0.592 62.554 63.200 -0.091 0.000 0.867 323 S HN 0.059 nan 8.310 nan 0.000 0.449 324 V N 2.605 122.430 119.914 -0.148 0.000 2.252 324 V HA -0.214 3.904 4.120 -0.003 0.000 0.249 324 V C 2.349 178.313 176.094 -0.216 0.000 1.056 324 V CA 1.738 63.938 62.300 -0.168 0.000 1.022 324 V CB -0.879 30.838 31.823 -0.177 0.000 0.641 324 V HN 0.419 nan 8.190 nan 0.000 0.445 325 L N -0.293 120.779 121.223 -0.251 0.000 1.990 325 L HA -0.258 4.080 4.340 -0.003 0.000 0.213 325 L C 2.798 179.564 176.870 -0.173 0.000 1.072 325 L CA 1.817 56.467 54.840 -0.317 0.000 0.755 325 L CB -1.060 40.798 42.059 -0.335 0.000 0.889 325 L HN 0.407 nan 8.230 nan 0.000 0.432 326 A N 1.401 124.161 122.820 -0.100 0.000 1.893 326 A HA -0.312 4.007 4.320 -0.003 0.000 0.222 326 A C 2.166 179.740 177.584 -0.017 0.000 1.309 326 A CA 2.893 54.911 52.037 -0.030 0.000 0.681 326 A CB -0.814 18.165 19.000 -0.035 0.000 0.842 326 A HN 0.648 nan 8.150 nan 0.000 0.468 327 R N -1.056 119.412 120.500 -0.055 0.000 2.317 327 R HA 0.540 4.878 4.340 -0.003 0.000 0.208 327 R C 1.107 177.368 176.300 -0.065 0.000 0.914 327 R CA 0.921 56.997 56.100 -0.041 0.000 1.060 327 R CB -0.121 30.150 30.300 -0.049 0.000 1.015 327 R HN 0.344 nan 8.270 nan 0.000 0.498 328 A N 0.416 123.149 122.820 -0.145 0.000 2.503 328 A HA 0.306 4.624 4.320 -0.003 0.000 0.263 328 A C -0.538 176.858 177.584 -0.313 0.000 1.258 328 A CA -0.516 51.382 52.037 -0.232 0.000 0.936 328 A CB 0.084 18.887 19.000 -0.328 0.000 1.070 328 A HN 0.215 nan 8.150 nan 0.000 0.522 329 F N 1.716 121.685 119.950 0.031 0.000 2.439 329 F HA 0.447 4.972 4.527 -0.003 0.000 0.356 329 F C 1.174 177.042 175.800 0.113 0.000 1.161 329 F CA 0.509 58.553 58.000 0.074 0.000 1.151 329 F CB -0.546 38.502 39.000 0.080 0.000 1.222 329 F HN 0.264 nan 8.300 nan 0.000 0.558 330 T N 0.000 114.976 114.554 0.704 0.000 3.816 330 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 330 T CA 0.000 62.409 62.100 0.515 0.000 1.349 330 T CB 0.000 69.128 68.868 0.433 0.000 0.612 330 T HN 0.000 nan 8.240 nan 0.000 0.658