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 2h2n_1_A DATA FIRST_RESID 15 DATA SEQUENCE NWYNDTYPLS PPQRTPAGIR YRIAVIADLD TESRAQEENT WFSYLKKGYL DATA SEQUENCE TLSDSGDKVA VEWDKDHGVL ESHLAEKGRG MELSDLIVFN GKLYSVDDRT DATA SEQUENCE GVVYQIEGSK AVPWVILSDG DGTVEKGFKA EWLAVKDERL YVGGLGKEWT DATA SEQUENCE TTTGDVVNEN PEWVKVVGYK GSVDHENWVS NYNALRAAAG IQPPGYLIHE DATA SEQUENCE SACWSDTLQR WFFLPRRASQ ERYSEKDDER KGANLLLSAS PDFGDIAVSH DATA SEQUENCE VGAVVPTHGF SSFKFIPNTD DQIIVALKSE EDSGRVASYI MAFTLDGRFL DATA SEQUENCE LPETKIGSVK YEGIEFI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.828 175.510 0.530 0.000 1.280 15 N CA 0.000 53.261 53.050 0.352 0.000 0.885 15 N CB 0.000 38.648 38.487 0.269 0.000 1.341 16 W N 0.598 121.997 121.300 0.165 0.000 2.830 16 W HA 0.476 5.118 4.660 -0.029 0.000 0.335 16 W C -1.432 174.885 176.519 -0.336 0.000 1.043 16 W CA -0.798 56.520 57.345 -0.043 0.000 1.239 16 W CB 1.235 30.677 29.460 -0.029 0.000 1.378 16 W HN 0.544 nan 8.180 nan 0.000 0.456 17 Y N 6.190 125.821 120.300 -1.116 0.000 2.526 17 Y HA 0.033 4.566 4.550 -0.029 0.000 0.330 17 Y C 0.086 175.436 175.900 -0.916 0.000 1.156 17 Y CA 1.085 58.470 58.100 -1.191 0.000 1.419 17 Y CB 0.451 38.261 38.460 -1.084 0.000 1.250 17 Y HN 0.364 nan 8.280 nan 0.000 0.540 18 N N 4.948 122.902 118.700 -1.244 0.000 2.485 18 N HA 0.101 4.824 4.740 -0.028 0.000 0.243 18 N C -0.152 174.809 175.510 -0.915 0.000 0.987 18 N CA -0.301 52.272 53.050 -0.796 0.000 0.940 18 N CB 0.753 38.966 38.487 -0.457 0.000 1.122 18 N HN 0.699 nan 8.380 nan 0.000 0.509 19 D N 1.133 121.263 120.400 -0.449 0.000 2.312 19 D HA -0.039 4.584 4.640 -0.028 0.000 0.211 19 D C -0.116 176.172 176.300 -0.021 0.000 0.964 19 D CA 0.753 54.683 54.000 -0.116 0.000 0.877 19 D CB -0.061 40.730 40.800 -0.015 0.000 0.924 19 D HN 0.511 nan 8.370 nan 0.000 0.515 20 T N 1.105 115.624 114.554 -0.058 0.000 2.765 20 T HA -0.103 4.230 4.350 -0.028 0.000 0.275 20 T C -0.270 174.505 174.700 0.125 0.000 1.007 20 T CA 0.753 62.862 62.100 0.016 0.000 1.175 20 T CB -0.126 68.729 68.868 -0.022 0.000 0.993 20 T HN 0.062 nan 8.240 nan 0.000 0.510 21 Y N 4.949 125.254 120.300 0.008 0.000 2.399 21 Y HA 0.428 4.961 4.550 -0.028 0.000 0.327 21 Y C -2.469 173.453 175.900 0.036 0.000 1.111 21 Y CA -2.253 55.868 58.100 0.035 0.000 1.047 21 Y CB 1.374 39.866 38.460 0.053 0.000 1.259 21 Y HN 0.468 nan 8.280 nan 0.000 0.434 22 P HA 0.261 nan 4.420 nan 0.000 0.277 22 P C 0.900 178.069 177.300 -0.218 0.000 1.276 22 P CA -0.392 62.250 63.100 -0.763 0.000 0.788 22 P CB 1.294 32.660 31.700 -0.557 0.000 1.114 23 L N -1.007 120.154 121.223 -0.104 0.000 2.042 23 L HA -0.094 4.229 4.340 -0.028 0.000 0.210 23 L C 1.104 177.958 176.870 -0.026 0.000 1.076 23 L CA 1.483 56.304 54.840 -0.032 0.000 0.749 23 L CB -0.536 41.517 42.059 -0.011 0.000 0.893 23 L HN 0.322 nan 8.230 nan 0.000 0.432 24 S N -0.129 115.561 115.700 -0.017 0.000 2.541 24 S HA 0.356 4.809 4.470 -0.028 0.000 0.283 24 S C -2.226 172.376 174.600 0.004 0.000 1.196 24 S CA -1.114 57.090 58.200 0.005 0.000 1.062 24 S CB 1.489 64.708 63.200 0.031 0.000 1.009 24 S HN 0.034 nan 8.310 nan 0.000 0.502 25 P HA 0.337 nan 4.420 nan 0.000 0.280 25 P C -2.783 174.501 177.300 -0.026 0.000 1.244 25 P CA -1.664 61.429 63.100 -0.012 0.000 0.784 25 P CB -0.483 31.208 31.700 -0.016 0.000 0.913 26 P HA 0.041 nan 4.420 nan 0.000 0.266 26 P C -0.328 176.859 177.300 -0.187 0.000 1.193 26 P CA 0.529 63.496 63.100 -0.221 0.000 0.770 26 P CB 0.224 31.740 31.700 -0.306 0.000 0.836 27 Q N 2.051 121.716 119.800 -0.225 0.000 2.381 27 Q HA 0.257 4.580 4.340 -0.028 0.000 0.263 27 Q C -0.218 175.671 176.000 -0.185 0.000 1.030 27 Q CA -0.899 54.809 55.803 -0.158 0.000 0.772 27 Q CB 1.611 30.272 28.738 -0.129 0.000 1.232 27 Q HN 0.276 nan 8.270 nan 0.000 0.476 28 R N 2.000 122.412 120.500 -0.148 0.000 2.488 28 R HA 0.017 4.340 4.340 -0.028 0.000 0.317 28 R C 0.017 176.251 176.300 -0.109 0.000 0.941 28 R CA 0.598 56.625 56.100 -0.123 0.000 1.076 28 R CB -0.096 30.150 30.300 -0.089 0.000 0.917 28 R HN 0.651 nan 8.270 nan 0.000 0.407 29 T N 1.763 116.251 114.554 -0.110 0.000 2.937 29 T HA 0.481 4.814 4.350 -0.028 0.000 0.283 29 T C -1.600 173.059 174.700 -0.069 0.000 1.012 29 T CA -1.804 60.240 62.100 -0.093 0.000 0.997 29 T CB 1.588 70.393 68.868 -0.106 0.000 1.136 29 T HN 0.362 nan 8.240 nan 0.000 0.551 30 P HA 0.044 nan 4.420 nan 0.000 0.216 30 P C 1.658 178.935 177.300 -0.038 0.000 1.150 30 P CA 1.365 64.439 63.100 -0.043 0.000 0.837 30 P CB -0.397 31.280 31.700 -0.038 0.000 0.786 31 A N -1.290 121.505 122.820 -0.041 0.000 2.076 31 A HA 0.204 4.507 4.320 -0.028 0.000 0.220 31 A C 1.459 179.026 177.584 -0.028 0.000 1.160 31 A CA 1.995 54.013 52.037 -0.032 0.000 0.653 31 A CB -1.099 17.881 19.000 -0.032 0.000 0.801 31 A HN 0.388 nan 8.150 nan 0.000 0.455 32 G N -2.136 106.639 108.800 -0.041 0.000 2.384 32 G HA2 0.235 4.178 3.960 -0.028 0.000 0.113 32 G HA3 0.235 4.178 3.960 -0.028 0.000 0.113 32 G C -0.899 173.955 174.900 -0.076 0.000 1.224 32 G CA -0.295 44.781 45.100 -0.040 0.000 1.126 32 G HN 0.453 nan 8.290 nan 0.000 0.461 33 I N 0.875 121.388 120.570 -0.095 0.000 2.545 33 I HA 0.632 4.785 4.170 -0.028 0.000 0.292 33 I C -0.015 175.934 176.117 -0.279 0.000 1.040 33 I CA -0.730 60.439 61.300 -0.218 0.000 1.068 33 I CB 2.335 40.185 38.000 -0.250 0.000 1.251 33 I HN 0.517 nan 8.210 nan 0.000 0.424 34 R N 4.834 125.117 120.500 -0.362 0.000 2.562 34 R HA 0.594 4.917 4.340 -0.028 0.000 0.298 34 R C -1.988 174.129 176.300 -0.304 0.000 0.961 34 R CA -0.546 55.422 56.100 -0.221 0.000 0.881 34 R CB 1.473 31.681 30.300 -0.155 0.000 1.159 34 R HN 0.484 nan 8.270 nan 0.000 0.450 35 Y N 1.886 122.293 120.300 0.180 0.000 2.409 35 Y HA 0.371 4.904 4.550 -0.028 0.000 0.343 35 Y C 0.023 176.067 175.900 0.240 0.000 0.973 35 Y CA -1.021 57.205 58.100 0.210 0.000 1.064 35 Y CB 1.598 40.225 38.460 0.279 0.000 1.207 35 Y HN 0.454 nan 8.280 nan 0.000 0.452 36 R N 4.062 124.714 120.500 0.253 0.000 2.421 36 R HA 0.385 4.708 4.340 -0.028 0.000 0.305 36 R C -0.836 175.427 176.300 -0.062 0.000 1.039 36 R CA 0.082 56.094 56.100 -0.146 0.000 1.003 36 R CB -0.346 29.868 30.300 -0.144 0.000 0.959 36 R HN 0.740 nan 8.270 nan 0.000 0.427 37 I N 0.439 120.891 120.570 -0.198 0.000 2.910 37 I HA 0.910 5.063 4.170 -0.028 0.000 0.310 37 I C -0.886 175.151 176.117 -0.134 0.000 1.043 37 I CA -1.225 59.942 61.300 -0.223 0.000 1.053 37 I CB 2.582 40.373 38.000 -0.348 0.000 1.242 37 I HN 0.631 nan 8.210 nan 0.000 0.452 38 A N 3.229 126.001 122.820 -0.080 0.000 2.549 38 A HA 0.777 5.080 4.320 -0.028 0.000 0.297 38 A C -0.885 176.711 177.584 0.020 0.000 1.061 38 A CA -0.509 51.536 52.037 0.014 0.000 0.690 38 A CB 1.784 20.793 19.000 0.014 0.000 1.287 38 A HN 1.258 nan 8.150 nan 0.000 0.402 39 V N -0.300 119.625 119.914 0.017 0.000 2.715 39 V HA 0.898 5.001 4.120 -0.028 0.000 0.310 39 V C -0.630 175.496 176.094 0.054 0.000 1.054 39 V CA -0.781 61.494 62.300 -0.042 0.000 0.928 39 V CB 1.423 33.059 31.823 -0.312 0.000 1.007 39 V HN 0.948 nan 8.190 nan 0.000 0.437 40 I N 3.303 123.976 120.570 0.172 0.000 2.474 40 I HA 0.849 5.002 4.170 -0.028 0.000 0.294 40 I C 0.417 176.675 176.117 0.235 0.000 1.005 40 I CA -0.453 60.958 61.300 0.185 0.000 1.113 40 I CB 1.649 39.709 38.000 0.101 0.000 1.289 40 I HN 1.100 nan 8.210 nan 0.000 0.436 41 A N 4.989 127.821 122.820 0.021 0.000 2.301 41 A HA 0.468 4.771 4.320 -0.028 0.000 0.298 41 A C -0.818 176.570 177.584 -0.326 0.000 1.185 41 A CA -0.415 51.424 52.037 -0.329 0.000 0.830 41 A CB 0.270 18.775 19.000 -0.825 0.000 1.112 41 A HN 0.650 nan 8.150 nan 0.000 0.508 42 D N 2.883 123.115 120.400 -0.279 0.000 2.427 42 D HA 0.318 4.941 4.640 -0.028 0.000 0.226 42 D C 0.476 176.603 176.300 -0.288 0.000 1.076 42 D CA -0.244 53.615 54.000 -0.234 0.000 0.849 42 D CB 0.754 41.479 40.800 -0.125 0.000 1.052 42 D HN 0.420 nan 8.370 nan 0.000 0.515 43 L N 2.696 123.709 121.223 -0.350 0.000 2.599 43 L HA 0.060 4.383 4.340 -0.028 0.000 0.230 43 L C 0.777 177.523 176.870 -0.207 0.000 1.141 43 L CA -0.139 54.500 54.840 -0.334 0.000 0.877 43 L CB -0.385 41.362 42.059 -0.519 0.000 1.009 43 L HN 0.471 nan 8.230 nan 0.000 0.447 44 D N -0.268 120.039 120.400 -0.156 0.000 3.301 44 D HA -0.272 4.351 4.640 -0.028 0.000 0.217 44 D C 1.389 177.655 176.300 -0.057 0.000 1.548 44 D CA 2.094 56.042 54.000 -0.087 0.000 1.118 44 D CB -0.301 40.462 40.800 -0.061 0.000 0.684 44 D HN 0.306 nan 8.370 nan 0.000 0.821 45 T N -1.276 113.268 114.554 -0.016 0.000 2.881 45 T HA -0.146 4.187 4.350 -0.028 0.000 0.270 45 T C 1.271 175.989 174.700 0.029 0.000 1.068 45 T CA 1.735 63.853 62.100 0.030 0.000 1.131 45 T CB -0.296 68.595 68.868 0.038 0.000 0.871 45 T HN 0.451 nan 8.240 nan 0.000 0.479 46 E N 2.144 122.333 120.200 -0.018 0.000 2.520 46 E HA -0.018 4.316 4.350 -0.028 0.000 0.201 46 E C 1.979 178.489 176.600 -0.150 0.000 1.122 46 E CA 0.659 57.040 56.400 -0.032 0.000 0.896 46 E CB -0.349 29.338 29.700 -0.021 0.000 0.891 46 E HN 0.817 nan 8.360 nan 0.000 0.533 47 S N 0.612 116.196 115.700 -0.195 0.000 2.481 47 S HA -0.061 4.392 4.470 -0.028 0.000 0.231 47 S C 1.049 175.555 174.600 -0.156 0.000 0.996 47 S CA -0.117 57.822 58.200 -0.436 0.000 0.942 47 S CB -0.084 62.981 63.200 -0.226 0.000 0.768 47 S HN 0.123 nan 8.310 nan 0.000 0.520 48 R N 1.904 122.415 120.500 0.018 0.000 2.502 48 R HA 0.403 4.726 4.340 -0.028 0.000 0.292 48 R C 0.426 176.743 176.300 0.029 0.000 0.998 48 R CA 0.305 56.303 56.100 -0.171 0.000 1.056 48 R CB 0.204 30.448 30.300 -0.092 0.000 0.939 48 R HN 0.484 nan 8.270 nan 0.000 0.411 49 A N 2.521 125.306 122.820 -0.058 0.000 2.271 49 A HA 0.103 4.406 4.320 -0.028 0.000 0.288 49 A C 0.955 178.494 177.584 -0.075 0.000 1.094 49 A CA -0.563 51.495 52.037 0.035 0.000 0.828 49 A CB 0.708 19.698 19.000 -0.015 0.000 1.091 49 A HN 0.758 nan 8.150 nan 0.000 0.493 50 Q N 0.354 120.115 119.800 -0.066 0.000 2.061 50 Q HA -0.158 4.165 4.340 -0.028 0.000 0.204 50 Q C 0.677 176.629 176.000 -0.081 0.000 0.984 50 Q CA 1.284 57.045 55.803 -0.069 0.000 0.846 50 Q CB -0.414 28.287 28.738 -0.063 0.000 0.902 50 Q HN 0.870 nan 8.270 nan 0.000 0.421 51 E N 2.150 122.302 120.200 -0.079 0.000 2.442 51 E HA -0.060 4.273 4.350 -0.028 0.000 0.262 51 E C -0.181 176.362 176.600 -0.096 0.000 1.004 51 E CA -0.119 56.244 56.400 -0.061 0.000 0.928 51 E CB 0.478 30.167 29.700 -0.018 0.000 0.937 51 E HN 0.160 nan 8.360 nan 0.000 0.446 52 E N 3.582 123.733 120.200 -0.081 0.000 2.392 52 E HA -0.076 4.258 4.350 -0.028 0.000 0.264 52 E C -0.594 175.934 176.600 -0.120 0.000 1.024 52 E CA 0.008 56.347 56.400 -0.103 0.000 0.903 52 E CB 0.053 29.713 29.700 -0.067 0.000 0.963 52 E HN 0.657 nan 8.360 nan 0.000 0.432 53 N N 1.066 119.652 118.700 -0.190 0.000 2.714 53 N HA -0.156 4.567 4.740 -0.028 0.000 0.252 53 N C -1.405 174.043 175.510 -0.102 0.000 1.014 53 N CA 1.150 54.108 53.050 -0.153 0.000 0.735 53 N CB -0.837 37.717 38.487 0.111 0.000 0.924 53 N HN 0.546 nan 8.380 nan 0.000 0.540 54 T N -0.099 114.149 114.554 -0.510 0.000 2.881 54 T HA 0.465 4.798 4.350 -0.028 0.000 0.290 54 T C -0.682 173.716 174.700 -0.504 0.000 1.000 54 T CA -0.557 61.452 62.100 -0.152 0.000 0.978 54 T CB 1.427 70.323 68.868 0.047 0.000 0.997 54 T HN 0.191 nan 8.240 nan 0.000 0.443 55 W N 3.274 124.647 121.300 0.121 0.000 2.781 55 W HA 0.683 5.329 4.660 -0.024 0.000 0.345 55 W C -0.949 175.646 176.519 0.126 0.000 1.085 55 W CA -1.243 56.159 57.345 0.094 0.000 1.198 55 W CB 1.847 31.308 29.460 0.001 0.000 1.423 55 W HN 0.679 nan 8.180 nan 0.000 0.532 56 F N 0.265 120.282 119.950 0.111 0.000 2.599 56 F HA 0.766 5.276 4.527 -0.029 0.000 0.311 56 F C -0.551 175.222 175.800 -0.045 0.000 1.076 56 F CA -0.938 57.075 58.000 0.021 0.000 0.937 56 F CB 1.632 40.644 39.000 0.020 0.000 1.282 56 F HN 0.118 nan 8.300 nan 0.000 0.460 57 S N 0.893 116.564 115.700 -0.050 0.000 2.851 57 S HA 0.861 5.314 4.470 -0.028 0.000 0.317 57 S C -1.733 172.838 174.600 -0.049 0.000 1.144 57 S CA -0.516 57.517 58.200 -0.277 0.000 0.862 57 S CB 1.461 64.517 63.200 -0.240 0.000 1.259 57 S HN 1.040 nan 8.310 nan 0.000 0.564 58 Y N -0.594 119.690 120.300 -0.026 0.000 2.581 58 Y HA 0.790 5.324 4.550 -0.027 0.000 0.337 58 Y C -1.532 174.384 175.900 0.026 0.000 1.108 58 Y CA -1.357 56.731 58.100 -0.020 0.000 1.033 58 Y CB 0.892 39.248 38.460 -0.173 0.000 1.318 58 Y HN 0.534 nan 8.280 nan 0.000 0.459 59 L N 3.375 124.772 121.223 0.290 0.000 2.298 59 L HA 0.527 4.850 4.340 -0.028 0.000 0.284 59 L C -0.720 176.276 176.870 0.211 0.000 1.013 59 L CA -0.665 54.294 54.840 0.198 0.000 0.824 59 L CB 1.340 43.474 42.059 0.126 0.000 1.221 59 L HN 0.746 nan 8.230 nan 0.000 0.418 60 K N 5.322 125.817 120.400 0.159 0.000 2.265 60 K HA 0.498 4.801 4.320 -0.028 0.000 0.267 60 K C -0.961 175.717 176.600 0.131 0.000 0.994 60 K CA -0.592 55.761 56.287 0.109 0.000 0.860 60 K CB 0.833 33.289 32.500 -0.074 0.000 1.099 60 K HN 0.583 nan 8.250 nan 0.000 0.448 61 K N 1.770 122.267 120.400 0.162 0.000 2.238 61 K HA 0.668 4.971 4.320 -0.028 0.000 0.239 61 K C -0.085 176.625 176.600 0.185 0.000 0.987 61 K CA -1.112 55.247 56.287 0.119 0.000 0.857 61 K CB 1.970 34.466 32.500 -0.007 0.000 1.154 61 K HN 0.760 nan 8.250 nan 0.000 0.439 62 G N 0.105 108.859 108.800 -0.077 0.000 2.570 62 G HA2 0.431 4.374 3.960 -0.028 0.000 0.310 62 G HA3 0.431 4.374 3.960 -0.028 0.000 0.310 62 G C -2.079 172.510 174.900 -0.518 0.000 1.266 62 G CA -0.474 44.472 45.100 -0.256 0.000 0.825 62 G HN 0.397 nan 8.290 nan 0.000 0.483 63 Y N -1.104 119.028 120.300 -0.280 0.000 2.524 63 Y HA 0.733 5.267 4.550 -0.027 0.000 0.347 63 Y C -0.293 175.491 175.900 -0.194 0.000 1.005 63 Y CA -0.668 57.337 58.100 -0.157 0.000 1.025 63 Y CB 2.614 41.013 38.460 -0.101 0.000 1.275 63 Y HN 0.552 nan 8.280 nan 0.000 0.460 64 L N 2.568 123.879 121.223 0.148 0.000 2.362 64 L HA 0.863 5.186 4.340 -0.028 0.000 0.271 64 L C -0.763 176.238 176.870 0.218 0.000 1.002 64 L CA -0.346 54.575 54.840 0.136 0.000 0.818 64 L CB 1.854 44.034 42.059 0.203 0.000 1.298 64 L HN 0.800 nan 8.230 nan 0.000 0.420 65 T N 2.342 116.975 114.554 0.131 0.000 2.861 65 T HA 0.593 4.926 4.350 -0.028 0.000 0.287 65 T C -0.980 173.783 174.700 0.106 0.000 1.003 65 T CA -0.663 61.495 62.100 0.097 0.000 0.977 65 T CB 1.652 70.530 68.868 0.018 0.000 0.996 65 T HN 0.509 nan 8.240 nan 0.000 0.448 66 L N 3.344 124.634 121.223 0.112 0.000 2.313 66 L HA 0.660 4.983 4.340 -0.028 0.000 0.283 66 L C 0.296 177.193 176.870 0.046 0.000 1.013 66 L CA -0.251 54.644 54.840 0.092 0.000 0.816 66 L CB 1.805 43.941 42.059 0.127 0.000 1.236 66 L HN 0.965 nan 8.230 nan 0.000 0.419 67 S N 2.157 117.879 115.700 0.036 0.000 2.562 67 S HA 0.115 4.569 4.470 -0.028 0.000 0.281 67 S C 0.737 175.345 174.600 0.014 0.000 1.333 67 S CA -0.439 57.772 58.200 0.019 0.000 1.052 67 S CB 0.567 63.780 63.200 0.022 0.000 0.884 67 S HN 0.731 nan 8.310 nan 0.000 0.506 68 D N 2.397 122.799 120.400 0.002 0.000 2.220 68 D HA -0.167 4.456 4.640 -0.028 0.000 0.198 68 D C 2.030 178.334 176.300 0.005 0.000 1.001 68 D CA 1.998 55.998 54.000 -0.000 0.000 0.875 68 D CB -0.490 40.305 40.800 -0.007 0.000 0.921 68 D HN 0.802 nan 8.370 nan 0.000 0.454 69 S N -0.394 115.311 115.700 0.010 0.000 2.474 69 S HA 0.091 4.544 4.470 -0.028 0.000 0.235 69 S C 1.844 176.454 174.600 0.018 0.000 0.997 69 S CA 0.799 59.007 58.200 0.013 0.000 0.949 69 S CB -0.186 63.023 63.200 0.016 0.000 0.766 69 S HN 0.382 nan 8.310 nan 0.000 0.517 70 G N 1.216 110.029 108.800 0.021 0.000 2.249 70 G HA2 -0.261 3.682 3.960 -0.028 0.000 0.273 70 G HA3 -0.261 3.682 3.960 -0.028 0.000 0.273 70 G C 0.064 174.985 174.900 0.034 0.000 1.036 70 G CA 0.513 45.629 45.100 0.026 0.000 0.824 70 G HN 0.543 nan 8.290 nan 0.000 0.504 71 D N -0.743 119.680 120.400 0.038 0.000 2.417 71 D HA 0.277 4.900 4.640 -0.028 0.000 0.207 71 D C 1.090 177.426 176.300 0.061 0.000 1.075 71 D CA 0.717 54.745 54.000 0.048 0.000 0.851 71 D CB 0.374 41.199 40.800 0.042 0.000 0.976 71 D HN 0.508 nan 8.370 nan 0.000 0.505 72 K N -0.398 120.037 120.400 0.058 0.000 2.527 72 K HA 0.571 4.874 4.320 -0.028 0.000 0.260 72 K C -1.652 174.988 176.600 0.066 0.000 0.937 72 K CA -0.735 55.593 56.287 0.068 0.000 0.826 72 K CB 3.372 35.906 32.500 0.058 0.000 1.359 72 K HN -0.303 nan 8.250 nan 0.000 0.434 73 V N 1.548 121.509 119.914 0.078 0.000 2.604 73 V HA 0.802 4.905 4.120 -0.028 0.000 0.305 73 V C -0.982 175.155 176.094 0.071 0.000 1.043 73 V CA -0.630 61.716 62.300 0.077 0.000 0.888 73 V CB 1.690 33.561 31.823 0.080 0.000 0.995 73 V HN 0.908 nan 8.190 nan 0.000 0.429 74 A N 4.147 126.998 122.820 0.053 0.000 2.401 74 A HA 0.933 5.236 4.320 -0.028 0.000 0.310 74 A C -1.293 176.282 177.584 -0.015 0.000 1.075 74 A CA -0.580 51.474 52.037 0.029 0.000 0.746 74 A CB 2.051 21.063 19.000 0.020 0.000 1.277 74 A HN 0.635 nan 8.150 nan 0.000 0.425 75 V N 2.148 122.023 119.914 -0.066 0.000 2.604 75 V HA 0.602 4.705 4.120 -0.028 0.000 0.305 75 V C -0.353 175.551 176.094 -0.317 0.000 1.043 75 V CA -0.413 61.743 62.300 -0.240 0.000 0.888 75 V CB 1.739 33.404 31.823 -0.263 0.000 0.995 75 V HN 1.078 nan 8.190 nan 0.000 0.429 76 E N 2.981 122.920 120.200 -0.434 0.000 2.393 76 E HA 0.593 4.926 4.350 -0.028 0.000 0.273 76 E C -2.002 174.281 176.600 -0.528 0.000 0.918 76 E CA -1.030 55.153 56.400 -0.362 0.000 0.773 76 E CB 2.372 32.026 29.700 -0.077 0.000 1.275 76 E HN 0.508 nan 8.360 nan 0.000 0.451 77 W N 0.839 122.175 121.300 0.061 0.000 2.819 77 W HA 0.305 4.948 4.660 -0.028 0.000 0.337 77 W C -0.648 175.891 176.519 0.032 0.000 1.077 77 W CA -0.632 56.727 57.345 0.023 0.000 1.226 77 W CB 1.617 31.079 29.460 0.003 0.000 1.419 77 W HN 0.417 nan 8.180 nan 0.000 0.502 78 D N 1.501 122.061 120.400 0.266 0.000 2.390 78 D HA -0.063 4.561 4.640 -0.028 0.000 0.236 78 D C 1.485 177.865 176.300 0.134 0.000 1.189 78 D CA 0.216 54.315 54.000 0.164 0.000 0.887 78 D CB 0.795 41.662 40.800 0.112 0.000 1.198 78 D HN 0.473 nan 8.370 nan 0.000 0.444 79 K N 0.054 120.496 120.400 0.070 0.000 2.062 79 K HA -0.078 4.225 4.320 -0.028 0.000 0.205 79 K C 0.367 176.938 176.600 -0.048 0.000 1.051 79 K CA 0.764 57.064 56.287 0.022 0.000 0.941 79 K CB 0.153 32.661 32.500 0.012 0.000 0.719 79 K HN 0.314 nan 8.250 nan 0.000 0.440 80 D N 0.232 120.585 120.400 -0.078 0.000 2.450 80 D HA 0.158 4.781 4.640 -0.028 0.000 0.238 80 D C -0.890 175.313 176.300 -0.160 0.000 1.020 80 D CA -0.905 52.966 54.000 -0.215 0.000 1.010 80 D CB 1.164 41.828 40.800 -0.227 0.000 1.342 80 D HN 0.296 nan 8.370 nan 0.000 0.530 81 H N -0.852 118.168 119.070 -0.084 0.000 2.508 81 H HA 0.663 5.202 4.556 -0.028 0.000 0.344 81 H C 0.081 175.397 175.328 -0.020 0.000 1.192 81 H CA -1.250 54.763 56.048 -0.059 0.000 1.290 81 H CB 0.835 30.514 29.762 -0.139 0.000 1.571 81 H HN 0.345 nan 8.280 nan 0.000 0.555 82 G N 0.370 109.316 108.800 0.242 0.000 2.356 82 G HA2 0.400 4.343 3.960 -0.028 0.000 0.298 82 G HA3 0.400 4.343 3.960 -0.028 0.000 0.298 82 G C -0.577 174.470 174.900 0.244 0.000 1.145 82 G CA -0.603 44.609 45.100 0.186 0.000 0.850 82 G HN 0.474 nan 8.290 nan 0.000 0.487 83 V N 2.924 122.964 119.914 0.210 0.000 2.465 83 V HA 0.372 4.475 4.120 -0.028 0.000 0.279 83 V C 0.230 176.418 176.094 0.156 0.000 1.045 83 V CA -0.348 62.092 62.300 0.234 0.000 0.938 83 V CB 1.069 32.993 31.823 0.168 0.000 0.986 83 V HN 0.517 nan 8.190 nan 0.000 0.467 84 L N 5.199 126.516 121.223 0.156 0.000 2.329 84 L HA 0.685 5.008 4.340 -0.028 0.000 0.279 84 L C -0.043 176.869 176.870 0.070 0.000 1.014 84 L CA -0.381 54.498 54.840 0.064 0.000 0.814 84 L CB 1.637 43.695 42.059 -0.002 0.000 1.257 84 L HN 0.613 nan 8.230 nan 0.000 0.424 85 E N 1.188 121.393 120.200 0.009 0.000 2.369 85 E HA 0.658 4.991 4.350 -0.028 0.000 0.270 85 E C -1.360 175.187 176.600 -0.088 0.000 0.909 85 E CA -0.710 55.694 56.400 0.008 0.000 0.775 85 E CB 2.736 32.431 29.700 -0.009 0.000 1.270 85 E HN 0.454 nan 8.360 nan 0.000 0.445 86 S N -0.442 115.227 115.700 -0.052 0.000 2.588 86 S HA 0.320 4.773 4.470 -0.028 0.000 0.275 86 S C -0.655 173.970 174.600 0.041 0.000 1.130 86 S CA -0.540 57.638 58.200 -0.035 0.000 0.855 86 S CB 0.888 64.119 63.200 0.052 0.000 1.116 86 S HN 0.582 nan 8.310 nan 0.000 0.472 87 H N 1.628 120.885 119.070 0.313 0.000 2.652 87 H HA 0.333 4.871 4.556 -0.031 0.000 0.274 87 H C -0.188 175.356 175.328 0.360 0.000 1.021 87 H CA -0.034 56.244 56.048 0.384 0.000 1.187 87 H CB 0.278 30.180 29.762 0.234 0.000 1.505 87 H HN 0.281 nan 8.280 nan 0.000 0.530 88 L N 1.515 122.914 121.223 0.293 0.000 2.275 88 L HA 0.606 4.929 4.340 -0.028 0.000 0.288 88 L C -0.350 176.402 176.870 -0.197 0.000 1.046 88 L CA -0.411 54.489 54.840 0.100 0.000 0.805 88 L CB 0.786 42.919 42.059 0.123 0.000 1.193 88 L HN 0.073 nan 8.230 nan 0.000 0.426 89 A N 4.312 126.931 122.820 -0.335 0.000 2.572 89 A HA 0.687 4.990 4.320 -0.028 0.000 0.295 89 A C -1.331 176.055 177.584 -0.330 0.000 1.072 89 A CA -0.635 51.018 52.037 -0.641 0.000 0.691 89 A CB 1.329 19.480 19.000 -1.414 0.000 1.291 89 A HN 0.690 nan 8.150 nan 0.000 0.404 90 E N 1.009 121.025 120.200 -0.307 0.000 2.199 90 E HA 0.492 4.826 4.350 -0.028 0.000 0.265 90 E C -0.758 175.754 176.600 -0.147 0.000 0.882 90 E CA -0.655 55.636 56.400 -0.181 0.000 0.759 90 E CB 0.665 30.274 29.700 -0.153 0.000 1.148 90 E HN 0.547 nan 8.360 nan 0.000 0.412 91 K N 2.997 123.345 120.400 -0.087 0.000 3.078 91 K HA -0.283 4.020 4.320 -0.028 0.000 0.261 91 K C 0.595 177.186 176.600 -0.015 0.000 0.947 91 K CA 0.645 56.906 56.287 -0.043 0.000 0.702 91 K CB -1.704 30.771 32.500 -0.042 0.000 1.318 91 K HN 1.041 nan 8.250 nan 0.000 0.473 92 G N -0.070 108.727 108.800 -0.004 0.000 2.168 92 G HA2 -0.358 3.585 3.960 -0.028 0.000 0.263 92 G HA3 -0.358 3.585 3.960 -0.028 0.000 0.263 92 G C -0.106 174.870 174.900 0.125 0.000 0.977 92 G CA 0.726 45.921 45.100 0.158 0.000 0.659 92 G HN 0.437 nan 8.290 nan 0.000 0.533 93 R N -0.200 120.177 120.500 -0.206 0.000 2.534 93 R HA 0.650 4.973 4.340 -0.028 0.000 0.301 93 R C 0.242 176.126 176.300 -0.694 0.000 0.961 93 R CA -0.012 55.904 56.100 -0.307 0.000 0.871 93 R CB 2.049 32.274 30.300 -0.125 0.000 1.170 93 R HN 0.508 nan 8.270 nan 0.000 0.446 94 G N 1.119 109.380 108.800 -0.899 0.000 2.649 94 G HA2 0.372 4.315 3.960 -0.028 0.000 0.290 94 G HA3 0.372 4.315 3.960 -0.028 0.000 0.290 94 G C -0.111 174.643 174.900 -0.244 0.000 1.426 94 G CA -0.731 43.985 45.100 -0.639 0.000 0.794 94 G HN 0.470 nan 8.290 nan 0.000 0.483 95 M N -0.827 118.707 119.600 -0.110 0.000 2.576 95 M HA -0.145 4.318 4.480 -0.028 0.000 0.200 95 M C 0.101 176.330 176.300 -0.118 0.000 0.487 95 M CA 0.866 56.108 55.300 -0.097 0.000 0.553 95 M CB -1.863 30.695 32.600 -0.069 0.000 2.042 95 M HN 0.740 nan 8.290 nan 0.000 0.758 96 E N 1.214 121.356 120.200 -0.097 0.000 2.028 96 E HA 0.376 4.709 4.350 -0.028 0.000 0.275 96 E C 0.016 176.575 176.600 -0.069 0.000 1.171 96 E CA -0.265 56.074 56.400 -0.102 0.000 1.186 96 E CB 0.251 29.895 29.700 -0.093 0.000 1.256 96 E HN 0.485 nan 8.360 nan 0.000 0.474 97 L N 1.267 122.444 121.223 -0.077 0.000 2.418 97 L HA 0.068 4.391 4.340 -0.028 0.000 0.274 97 L C 1.082 177.954 176.870 0.003 0.000 1.135 97 L CA 0.088 54.916 54.840 -0.019 0.000 0.870 97 L CB 0.980 43.020 42.059 -0.031 0.000 1.154 97 L HN 0.334 nan 8.230 nan 0.000 0.462 98 S N 0.654 116.381 115.700 0.045 0.000 2.520 98 S HA 0.144 4.597 4.470 -0.028 0.000 0.219 98 S C 0.073 174.744 174.600 0.118 0.000 1.028 98 S CA -0.156 58.082 58.200 0.063 0.000 0.921 98 S CB 0.415 63.638 63.200 0.039 0.000 0.844 98 S HN 0.713 nan 8.310 nan 0.000 0.495 99 D N -0.334 120.146 120.400 0.134 0.000 2.692 99 D HA 0.458 5.081 4.640 -0.028 0.000 0.303 99 D C -2.121 174.276 176.300 0.163 0.000 1.278 99 D CA -0.435 53.665 54.000 0.167 0.000 0.852 99 D CB 1.996 42.924 40.800 0.214 0.000 1.375 99 D HN 0.050 nan 8.370 nan 0.000 0.453 100 L N 1.948 123.270 121.223 0.165 0.000 2.464 100 L HA 0.733 5.056 4.340 -0.028 0.000 0.266 100 L C -1.641 175.338 176.870 0.182 0.000 0.965 100 L CA -0.381 54.556 54.840 0.163 0.000 0.833 100 L CB 1.600 43.734 42.059 0.125 0.000 1.296 100 L HN 0.508 nan 8.230 nan 0.000 0.405 101 I N 3.458 124.164 120.570 0.227 0.000 2.918 101 I HA 0.556 4.709 4.170 -0.028 0.000 0.301 101 I C -1.319 174.990 176.117 0.319 0.000 1.312 101 I CA -0.732 60.723 61.300 0.260 0.000 1.007 101 I CB 2.506 40.660 38.000 0.256 0.000 1.281 101 I HN 0.306 nan 8.210 nan 0.000 0.440 102 V N 6.169 126.294 119.914 0.352 0.000 2.432 102 V HA 0.422 4.526 4.120 -0.028 0.000 0.275 102 V C -0.767 175.604 176.094 0.461 0.000 1.043 102 V CA -0.217 62.309 62.300 0.377 0.000 0.925 102 V CB 1.029 33.124 31.823 0.453 0.000 0.985 102 V HN 0.455 nan 8.190 nan 0.000 0.466 103 F N 5.278 125.400 119.950 0.287 0.000 2.581 103 F HA 0.502 5.012 4.527 -0.029 0.000 0.311 103 F C 0.343 176.269 175.800 0.211 0.000 1.113 103 F CA -1.009 57.167 58.000 0.292 0.000 0.935 103 F CB 1.450 40.628 39.000 0.296 0.000 1.232 103 F HN 0.555 nan 8.300 nan 0.000 0.445 104 N N 3.699 122.029 118.700 -0.616 0.000 2.708 104 N HA -0.186 4.537 4.740 -0.028 0.000 0.249 104 N C 0.703 175.930 175.510 -0.472 0.000 1.097 104 N CA 1.989 54.500 53.050 -0.899 0.000 0.710 104 N CB -1.145 36.858 38.487 -0.807 0.000 1.032 104 N HN 1.830 nan 8.380 nan 0.000 0.551 105 G N -1.706 106.931 108.800 -0.272 0.000 2.136 105 G HA2 -0.317 3.626 3.960 -0.028 0.000 0.242 105 G HA3 -0.317 3.626 3.960 -0.028 0.000 0.242 105 G C -0.120 174.706 174.900 -0.124 0.000 0.989 105 G CA 0.788 45.789 45.100 -0.165 0.000 0.682 105 G HN 0.696 nan 8.290 nan 0.000 0.522 106 K N -1.035 119.289 120.400 -0.127 0.000 2.443 106 K HA 0.723 5.026 4.320 -0.028 0.000 0.251 106 K C -0.932 175.515 176.600 -0.256 0.000 0.972 106 K CA -1.200 54.929 56.287 -0.263 0.000 0.833 106 K CB 2.307 34.513 32.500 -0.490 0.000 1.317 106 K HN 0.087 nan 8.250 nan 0.000 0.441 107 L N 2.391 123.432 121.223 -0.304 0.000 2.276 107 L HA 0.403 4.726 4.340 -0.028 0.000 0.286 107 L C -1.621 175.061 176.870 -0.312 0.000 1.061 107 L CA 0.058 54.795 54.840 -0.171 0.000 0.807 107 L CB 0.115 42.137 42.059 -0.062 0.000 1.177 107 L HN 0.447 nan 8.230 nan 0.000 0.429 108 Y N 2.921 123.291 120.300 0.117 0.000 2.462 108 Y HA 0.691 5.223 4.550 -0.029 0.000 0.346 108 Y C 0.258 176.254 175.900 0.160 0.000 0.976 108 Y CA -0.393 57.793 58.100 0.144 0.000 1.044 108 Y CB 2.390 40.947 38.460 0.162 0.000 1.230 108 Y HN 0.634 nan 8.280 nan 0.000 0.455 109 S N 0.783 116.697 115.700 0.356 0.000 2.704 109 S HA 0.854 5.307 4.470 -0.028 0.000 0.296 109 S C -1.928 172.853 174.600 0.302 0.000 1.138 109 S CA -0.624 57.736 58.200 0.267 0.000 0.875 109 S CB 1.661 64.971 63.200 0.182 0.000 1.151 109 S HN 0.536 nan 8.310 nan 0.000 0.500 110 V N 1.856 121.906 119.914 0.226 0.000 2.808 110 V HA 0.537 4.640 4.120 -0.028 0.000 0.308 110 V C -1.832 174.353 176.094 0.150 0.000 1.099 110 V CA -0.694 61.726 62.300 0.200 0.000 0.920 110 V CB 2.062 33.960 31.823 0.124 0.000 1.014 110 V HN 0.996 nan 8.190 nan 0.000 0.425 111 D N 3.771 124.272 120.400 0.169 0.000 2.280 111 D HA 0.301 4.924 4.640 -0.028 0.000 0.243 111 D C 0.594 176.895 176.300 0.001 0.000 1.129 111 D CA -0.124 53.934 54.000 0.097 0.000 0.848 111 D CB 1.790 42.710 40.800 0.200 0.000 1.107 111 D HN 0.729 nan 8.370 nan 0.000 0.471 112 D N 3.100 123.471 120.400 -0.048 0.000 2.349 112 D HA -0.052 4.571 4.640 -0.028 0.000 0.224 112 D C 0.965 177.188 176.300 -0.129 0.000 1.029 112 D CA 0.245 54.179 54.000 -0.110 0.000 0.879 112 D CB 0.287 41.013 40.800 -0.123 0.000 0.906 112 D HN 0.156 nan 8.370 nan 0.000 0.528 113 R N 0.214 120.648 120.500 -0.109 0.000 2.051 113 R HA 0.059 4.382 4.340 -0.028 0.000 0.218 113 R C 2.356 178.580 176.300 -0.128 0.000 1.188 113 R CA 1.812 57.833 56.100 -0.133 0.000 0.992 113 R CB -1.726 28.479 30.300 -0.158 0.000 0.883 113 R HN 0.431 nan 8.270 nan 0.000 0.444 114 T N -1.859 112.627 114.554 -0.114 0.000 3.085 114 T HA 0.087 4.420 4.350 -0.028 0.000 0.263 114 T C 1.388 176.039 174.700 -0.081 0.000 1.127 114 T CA 0.926 62.964 62.100 -0.103 0.000 1.103 114 T CB -0.116 68.694 68.868 -0.098 0.000 0.921 114 T HN 0.487 nan 8.240 nan 0.000 0.510 115 G N 0.702 109.467 108.800 -0.057 0.000 2.168 115 G HA2 -0.230 3.713 3.960 -0.028 0.000 0.257 115 G HA3 -0.230 3.713 3.960 -0.028 0.000 0.257 115 G C 0.072 174.941 174.900 -0.051 0.000 0.997 115 G CA 0.145 45.232 45.100 -0.021 0.000 0.708 115 G HN 0.722 nan 8.290 nan 0.000 0.520 116 V N 0.797 120.658 119.914 -0.089 0.000 2.461 116 V HA 0.434 4.537 4.120 -0.028 0.000 0.275 116 V C 0.899 176.908 176.094 -0.140 0.000 1.047 116 V CA -0.595 61.578 62.300 -0.212 0.000 0.955 116 V CB 1.756 33.315 31.823 -0.441 0.000 0.988 116 V HN 0.211 nan 8.190 nan 0.000 0.471 117 V N 6.444 126.314 119.914 -0.073 0.000 2.406 117 V HA 0.311 4.414 4.120 -0.028 0.000 0.272 117 V C -0.582 175.643 176.094 0.220 0.000 1.043 117 V CA -0.425 61.960 62.300 0.142 0.000 0.915 117 V CB 0.533 32.484 31.823 0.214 0.000 0.988 117 V HN 0.688 nan 8.190 nan 0.000 0.466 118 Y N 2.836 123.334 120.300 0.330 0.000 2.341 118 Y HA 0.381 4.915 4.550 -0.026 0.000 0.337 118 Y C 0.514 176.623 175.900 0.348 0.000 1.014 118 Y CA -0.326 57.955 58.100 0.301 0.000 1.111 118 Y CB 1.436 39.999 38.460 0.171 0.000 1.194 118 Y HN 0.551 nan 8.280 nan 0.000 0.462 119 Q N 3.630 123.682 119.800 0.420 0.000 2.304 119 Q HA 0.352 4.675 4.340 -0.028 0.000 0.260 119 Q C -1.034 174.991 176.000 0.043 0.000 0.965 119 Q CA -0.154 55.653 55.803 0.007 0.000 0.898 119 Q CB 0.576 29.211 28.738 -0.171 0.000 1.196 119 Q HN 0.653 nan 8.270 nan 0.000 0.402 120 I N 5.310 125.850 120.570 -0.051 0.000 2.307 120 I HA 0.179 4.332 4.170 -0.028 0.000 0.289 120 I C -0.232 175.855 176.117 -0.051 0.000 1.021 120 I CA -0.254 61.038 61.300 -0.013 0.000 1.224 120 I CB 0.821 38.823 38.000 0.004 0.000 1.376 120 I HN 0.591 nan 8.210 nan 0.000 0.470 121 E N 6.241 126.428 120.200 -0.021 0.000 2.255 121 E HA 0.558 4.891 4.350 -0.028 0.000 0.256 121 E C 0.255 176.856 176.600 0.002 0.000 0.887 121 E CA -0.602 55.784 56.400 -0.023 0.000 0.782 121 E CB 1.877 31.559 29.700 -0.030 0.000 1.214 121 E HN 0.749 nan 8.360 nan 0.000 0.417 122 G N 3.981 112.782 108.800 0.003 0.000 2.543 122 G HA2 -0.410 3.533 3.960 -0.028 0.000 0.286 122 G HA3 -0.410 3.533 3.960 -0.028 0.000 0.286 122 G C 0.648 175.562 174.900 0.023 0.000 1.153 122 G CA 0.555 45.663 45.100 0.013 0.000 0.968 122 G HN 1.096 nan 8.290 nan 0.000 0.544 123 S N 0.480 116.196 115.700 0.028 0.000 2.583 123 S HA 0.507 4.960 4.470 -0.028 0.000 0.239 123 S C 0.489 175.107 174.600 0.029 0.000 0.966 123 S CA 0.584 58.805 58.200 0.034 0.000 0.973 123 S CB 0.369 63.592 63.200 0.039 0.000 0.794 123 S HN 0.670 nan 8.310 nan 0.000 0.463 124 K N 1.523 121.940 120.400 0.028 0.000 2.110 124 K HA 0.705 5.008 4.320 -0.028 0.000 0.263 124 K C -0.789 175.832 176.600 0.035 0.000 0.975 124 K CA -0.422 55.886 56.287 0.034 0.000 0.895 124 K CB 1.666 34.193 32.500 0.045 0.000 1.060 124 K HN 0.267 nan 8.250 nan 0.000 0.448 125 A N 2.412 125.254 122.820 0.037 0.000 2.310 125 A HA 0.444 4.748 4.320 -0.028 0.000 0.304 125 A C -0.913 176.838 177.584 0.278 0.000 1.231 125 A CA -0.672 51.403 52.037 0.064 0.000 0.799 125 A CB 0.673 19.528 19.000 -0.242 0.000 1.162 125 A HN 0.406 nan 8.150 nan 0.000 0.486 126 V N 4.743 124.865 119.914 0.347 0.000 2.357 126 V HA 0.320 4.423 4.120 -0.028 0.000 0.284 126 V C -2.414 173.881 176.094 0.336 0.000 1.018 126 V CA -1.855 60.630 62.300 0.309 0.000 0.841 126 V CB 1.529 33.464 31.823 0.186 0.000 0.991 126 V HN 0.738 nan 8.190 nan 0.000 0.437 127 P HA -0.023 nan 4.420 nan 0.000 0.262 127 P C -0.570 176.828 177.300 0.164 0.000 1.182 127 P CA 0.459 63.533 63.100 -0.043 0.000 0.761 127 P CB 0.595 32.228 31.700 -0.112 0.000 0.795 128 W N 5.741 127.016 121.300 -0.042 0.000 3.517 128 W HA 0.230 4.876 4.660 -0.023 0.000 0.234 128 W C -0.540 175.956 176.519 -0.038 0.000 0.972 128 W CA 0.687 58.055 57.345 0.038 0.000 2.002 128 W CB 0.018 29.595 29.460 0.194 0.000 1.018 128 W HN 0.192 nan 8.180 nan 0.000 0.712 129 V N 1.021 120.765 119.914 -0.283 0.000 2.962 129 V HA 0.634 4.737 4.120 -0.028 0.000 0.313 129 V C -1.089 174.839 176.094 -0.276 0.000 1.099 129 V CA -1.235 60.785 62.300 -0.467 0.000 0.971 129 V CB 2.131 33.489 31.823 -0.776 0.000 1.028 129 V HN 0.069 nan 8.190 nan 0.000 0.430 130 I N 3.288 123.705 120.570 -0.254 0.000 2.436 130 I HA 0.605 4.758 4.170 -0.028 0.000 0.289 130 I C -1.360 174.656 176.117 -0.169 0.000 1.010 130 I CA -0.907 60.282 61.300 -0.184 0.000 1.098 130 I CB 1.502 39.407 38.000 -0.158 0.000 1.266 130 I HN 0.732 nan 8.210 nan 0.000 0.434 131 L N 6.935 128.083 121.223 -0.124 0.000 2.298 131 L HA 0.471 4.794 4.340 -0.028 0.000 0.284 131 L C 0.125 176.970 176.870 -0.042 0.000 1.013 131 L CA -0.434 54.340 54.840 -0.110 0.000 0.824 131 L CB 1.525 43.515 42.059 -0.114 0.000 1.221 131 L HN 0.531 nan 8.230 nan 0.000 0.418 132 S N 1.212 116.881 115.700 -0.051 0.000 2.580 132 S HA 0.101 4.555 4.470 -0.028 0.000 0.274 132 S C -0.148 174.387 174.600 -0.107 0.000 1.329 132 S CA -0.486 57.662 58.200 -0.087 0.000 1.036 132 S CB 1.150 64.258 63.200 -0.154 0.000 0.919 132 S HN 0.551 nan 8.310 nan 0.000 0.515 133 D N 0.719 121.066 120.400 -0.088 0.000 2.368 133 D HA 0.437 5.060 4.640 -0.028 0.000 0.240 133 D C 1.152 177.298 176.300 -0.258 0.000 1.169 133 D CA 1.537 55.524 54.000 -0.022 0.000 0.906 133 D CB 0.375 41.153 40.800 -0.036 0.000 1.187 133 D HN 0.652 nan 8.370 nan 0.000 0.435 134 G N 3.193 111.843 108.800 -0.249 0.000 2.583 134 G HA2 -0.348 3.595 3.960 -0.028 0.000 0.292 134 G HA3 -0.348 3.595 3.960 -0.028 0.000 0.292 134 G C 0.620 174.754 174.900 -1.277 0.000 1.203 134 G CA 0.771 45.437 45.100 -0.723 0.000 0.987 134 G HN 0.730 nan 8.290 nan 0.000 0.554 135 D N 1.419 120.835 120.400 -1.639 0.000 2.378 135 D HA 0.364 4.987 4.640 -0.028 0.000 0.227 135 D C 1.798 177.437 176.300 -1.102 0.000 1.012 135 D CA 1.368 54.399 54.000 -1.616 0.000 0.905 135 D CB -0.619 39.416 40.800 -1.277 0.000 0.895 135 D HN 2.243 nan 8.370 nan 0.000 0.532 136 G N -0.215 107.937 108.800 -1.079 0.000 2.141 136 G HA2 -0.291 3.652 3.960 -0.028 0.000 0.242 136 G HA3 -0.291 3.652 3.960 -0.028 0.000 0.242 136 G C 0.863 175.403 174.900 -0.600 0.000 0.982 136 G CA 0.701 45.115 45.100 -1.144 0.000 0.662 136 G HN 0.736 nan 8.290 nan 0.000 0.527 137 T N -2.370 111.893 114.554 -0.486 0.000 3.129 137 T HA 0.595 4.928 4.350 -0.028 0.000 0.267 137 T C 0.388 174.934 174.700 -0.256 0.000 1.018 137 T CA 0.400 62.307 62.100 -0.321 0.000 0.903 137 T CB 0.879 69.579 68.868 -0.280 0.000 1.067 137 T HN 0.651 nan 8.240 nan 0.000 0.549 138 V N 2.028 121.782 119.914 -0.268 0.000 2.435 138 V HA 0.340 4.443 4.120 -0.028 0.000 0.290 138 V C 1.162 177.154 176.094 -0.170 0.000 1.030 138 V CA -0.722 61.454 62.300 -0.206 0.000 0.881 138 V CB 1.747 33.438 31.823 -0.220 0.000 0.983 138 V HN 0.380 nan 8.190 nan 0.000 0.445 139 E N 2.955 123.073 120.200 -0.137 0.000 2.031 139 E HA -0.176 4.157 4.350 -0.028 0.000 0.193 139 E C 0.688 177.221 176.600 -0.112 0.000 0.994 139 E CA 0.981 57.312 56.400 -0.116 0.000 0.800 139 E CB 0.019 29.661 29.700 -0.096 0.000 0.752 139 E HN 0.777 nan 8.360 nan 0.000 0.447 140 K N 1.297 121.628 120.400 -0.115 0.000 2.380 140 K HA 0.173 4.476 4.320 -0.028 0.000 0.267 140 K C 0.438 176.975 176.600 -0.105 0.000 0.990 140 K CA 0.076 56.294 56.287 -0.115 0.000 0.946 140 K CB 0.486 32.906 32.500 -0.133 0.000 0.937 140 K HN -0.032 nan 8.250 nan 0.000 0.491 141 G N 1.548 110.290 108.800 -0.096 0.000 2.544 141 G HA2 0.127 4.071 3.960 -0.028 0.000 0.242 141 G HA3 0.127 4.071 3.960 -0.028 0.000 0.242 141 G C -1.097 173.789 174.900 -0.023 0.000 1.247 141 G CA -0.745 44.318 45.100 -0.061 0.000 0.840 141 G HN 0.562 nan 8.290 nan 0.000 0.578 142 F N 1.047 120.901 119.950 -0.160 0.000 2.495 142 F HA 0.248 4.756 4.527 -0.032 0.000 0.365 142 F C 1.177 176.884 175.800 -0.156 0.000 1.090 142 F CA -0.627 57.276 58.000 -0.162 0.000 1.235 142 F CB 1.051 39.963 39.000 -0.146 0.000 1.119 142 F HN 0.320 nan 8.300 nan 0.000 0.562 143 K N 6.274 126.281 120.400 -0.654 0.000 2.307 143 K HA 0.404 4.707 4.320 -0.028 0.000 0.240 143 K C -0.416 175.686 176.600 -0.831 0.000 1.214 143 K CA -0.308 55.624 56.287 -0.591 0.000 1.149 143 K CB -0.414 31.810 32.500 -0.459 0.000 1.668 143 K HN 0.750 nan 8.250 nan 0.000 0.314 144 A N 2.655 125.069 122.820 -0.676 0.000 2.520 144 A HA 0.034 4.337 4.320 -0.028 0.000 0.245 144 A C 0.514 177.945 177.584 -0.255 0.000 1.072 144 A CA 0.141 51.880 52.037 -0.496 0.000 0.761 144 A CB 0.258 19.172 19.000 -0.143 0.000 1.004 144 A HN 0.732 nan 8.150 nan 0.000 0.499 145 E N 1.516 121.598 120.200 -0.195 0.000 2.453 145 E HA 0.083 4.416 4.350 -0.028 0.000 0.211 145 E C 0.069 176.812 176.600 0.238 0.000 0.897 145 E CA 0.423 56.851 56.400 0.046 0.000 1.063 145 E CB 0.437 30.223 29.700 0.143 0.000 1.080 145 E HN 0.907 nan 8.360 nan 0.000 0.512 146 W N 0.307 121.685 121.300 0.131 0.000 3.062 146 W HA 0.711 5.357 4.660 -0.023 0.000 0.336 146 W C -1.555 175.060 176.519 0.160 0.000 1.224 146 W CA -0.927 56.519 57.345 0.169 0.000 1.159 146 W CB 0.768 30.373 29.460 0.241 0.000 1.454 146 W HN -0.300 nan 8.180 nan 0.000 0.569 147 L N 2.133 123.713 121.223 0.595 0.000 2.455 147 L HA 0.834 5.157 4.340 -0.028 0.000 0.264 147 L C -0.363 176.809 176.870 0.503 0.000 0.968 147 L CA -0.718 54.370 54.840 0.413 0.000 0.827 147 L CB 1.893 44.098 42.059 0.244 0.000 1.317 147 L HN 0.711 nan 8.230 nan 0.000 0.407 148 A N 2.427 125.557 122.820 0.516 0.000 2.587 148 A HA 0.872 5.175 4.320 -0.028 0.000 0.293 148 A C -1.633 176.160 177.584 0.349 0.000 1.087 148 A CA -0.521 51.782 52.037 0.444 0.000 0.692 148 A CB 2.189 21.580 19.000 0.651 0.000 1.291 148 A HN 0.304 nan 8.150 nan 0.000 0.407 149 V N 1.466 121.527 119.914 0.246 0.000 2.448 149 V HA 0.643 4.746 4.120 -0.028 0.000 0.295 149 V C -0.143 176.022 176.094 0.119 0.000 1.025 149 V CA -0.459 61.978 62.300 0.228 0.000 0.859 149 V CB 1.567 33.561 31.823 0.286 0.000 0.988 149 V HN 0.877 nan 8.190 nan 0.000 0.431 150 K N 3.479 123.905 120.400 0.044 0.000 2.578 150 K HA 0.392 4.695 4.320 -0.028 0.000 0.250 150 K C -0.955 175.562 176.600 -0.138 0.000 0.955 150 K CA -0.476 55.600 56.287 -0.353 0.000 0.825 150 K CB 1.177 33.072 32.500 -1.007 0.000 1.151 150 K HN 0.663 nan 8.250 nan 0.000 0.432 151 D N 4.515 124.821 120.400 -0.156 0.000 2.699 151 D HA -0.170 4.453 4.640 -0.028 0.000 0.239 151 D C -0.784 175.430 176.300 -0.143 0.000 1.136 151 D CA 1.714 55.634 54.000 -0.134 0.000 0.668 151 D CB -0.892 39.820 40.800 -0.146 0.000 1.060 151 D HN 0.959 nan 8.370 nan 0.000 0.429 152 E N -2.331 117.721 120.200 -0.247 0.000 2.637 152 E HA -0.299 4.034 4.350 -0.028 0.000 0.265 152 E C 0.156 176.820 176.600 0.107 0.000 1.073 152 E CA 0.923 57.017 56.400 -0.509 0.000 0.778 152 E CB -0.689 28.416 29.700 -0.992 0.000 1.362 152 E HN 0.488 nan 8.360 nan 0.000 0.413 153 R N 0.147 120.806 120.500 0.266 0.000 2.686 153 R HA 0.562 4.885 4.340 -0.028 0.000 0.283 153 R C -1.114 175.169 176.300 -0.029 0.000 0.978 153 R CA -0.981 55.224 56.100 0.176 0.000 0.897 153 R CB 1.525 31.841 30.300 0.027 0.000 1.192 153 R HN 0.018 nan 8.270 nan 0.000 0.457 154 L N 3.126 124.025 121.223 -0.540 0.000 2.264 154 L HA 0.400 4.724 4.340 -0.028 0.000 0.289 154 L C -1.419 175.282 176.870 -0.282 0.000 1.044 154 L CA -0.095 54.366 54.840 -0.630 0.000 0.807 154 L CB 0.413 41.811 42.059 -1.102 0.000 1.192 154 L HN 0.509 nan 8.230 nan 0.000 0.425 155 Y N 4.218 124.477 120.300 -0.067 0.000 2.313 155 Y HA 0.553 5.087 4.550 -0.026 0.000 0.332 155 Y C -0.094 175.707 175.900 -0.165 0.000 1.071 155 Y CA -0.561 57.529 58.100 -0.016 0.000 1.169 155 Y CB 1.543 40.224 38.460 0.367 0.000 1.192 155 Y HN 0.304 nan 8.280 nan 0.000 0.487 156 V N 3.359 123.079 119.914 -0.323 0.000 2.443 156 V HA 0.729 4.832 4.120 -0.028 0.000 0.293 156 V C 0.136 175.830 176.094 -0.666 0.000 1.021 156 V CA -0.715 61.325 62.300 -0.435 0.000 0.848 156 V CB 1.243 32.947 31.823 -0.199 0.000 0.998 156 V HN 0.926 nan 8.190 nan 0.000 0.424 157 G N 2.177 110.174 108.800 -1.339 0.000 2.537 157 G HA2 0.801 4.744 3.960 -0.028 0.000 0.308 157 G HA3 0.801 4.744 3.960 -0.028 0.000 0.308 157 G C -0.131 174.336 174.900 -0.721 0.000 1.237 157 G CA -0.085 44.268 45.100 -1.246 0.000 0.968 157 G HN 0.965 nan 8.290 nan 0.000 0.481 158 G N -1.320 107.358 108.800 -0.204 0.000 3.008 158 G HA2 0.422 4.365 3.960 -0.028 0.000 0.181 158 G HA3 0.422 4.365 3.960 -0.028 0.000 0.181 158 G C 0.935 175.879 174.900 0.073 0.000 1.309 158 G CA -0.728 44.205 45.100 -0.279 0.000 1.009 158 G HN 0.515 nan 8.290 nan 0.000 0.584 159 L N 0.601 121.843 121.223 0.031 0.000 2.275 159 L HA 0.128 4.452 4.340 -0.028 0.000 0.215 159 L C 2.223 179.119 176.870 0.044 0.000 1.119 159 L CA 1.098 56.002 54.840 0.108 0.000 0.790 159 L CB -0.388 41.712 42.059 0.068 0.000 0.919 159 L HN 0.921 nan 8.230 nan 0.000 0.443 160 G N 0.816 109.492 108.800 -0.207 0.000 2.148 160 G HA2 -0.304 3.639 3.960 -0.028 0.000 0.254 160 G HA3 -0.304 3.639 3.960 -0.028 0.000 0.254 160 G C 0.174 174.766 174.900 -0.513 0.000 0.981 160 G CA 0.695 45.204 45.100 -0.985 0.000 0.670 160 G HN 0.536 nan 8.290 nan 0.000 0.528 161 K N -0.499 119.792 120.400 -0.182 0.000 2.482 161 K HA 0.724 5.027 4.320 -0.028 0.000 0.257 161 K C -0.253 176.330 176.600 -0.028 0.000 0.969 161 K CA -1.114 55.122 56.287 -0.086 0.000 0.842 161 K CB 1.811 34.265 32.500 -0.078 0.000 1.359 161 K HN 0.067 nan 8.250 nan 0.000 0.441 162 E N 1.314 121.513 120.200 -0.003 0.000 2.502 162 E HA -0.136 4.197 4.350 -0.028 0.000 0.261 162 E C -0.825 175.795 176.600 0.033 0.000 0.974 162 E CA 0.015 56.444 56.400 0.049 0.000 0.936 162 E CB 0.457 30.173 29.700 0.026 0.000 0.926 162 E HN 0.385 nan 8.360 nan 0.000 0.459 163 W N 4.613 125.864 121.300 -0.082 0.000 2.322 163 W HA -0.006 4.641 4.660 -0.021 0.000 0.328 163 W C -0.324 176.132 176.519 -0.105 0.000 1.395 163 W CA 0.160 57.439 57.345 -0.111 0.000 1.267 163 W CB 0.496 29.917 29.460 -0.064 0.000 1.259 163 W HN 0.516 nan 8.180 nan 0.000 0.560 164 T N 1.879 116.002 114.554 -0.718 0.000 2.916 164 T HA 0.396 4.730 4.350 -0.028 0.000 0.292 164 T C 0.490 174.803 174.700 -0.644 0.000 1.055 164 T CA -0.657 61.132 62.100 -0.517 0.000 1.009 164 T CB 1.623 70.308 68.868 -0.304 0.000 1.118 164 T HN 0.468 nan 8.240 nan 0.000 0.497 165 T N -0.615 113.761 114.554 -0.297 0.000 2.734 165 T HA 0.141 4.474 4.350 -0.028 0.000 0.314 165 T C 1.861 176.495 174.700 -0.111 0.000 1.057 165 T CA 0.347 62.336 62.100 -0.185 0.000 1.047 165 T CB -0.190 68.635 68.868 -0.072 0.000 0.991 165 T HN 1.048 nan 8.240 nan 0.000 0.540 166 T N -2.180 112.331 114.554 -0.073 0.000 2.946 166 T HA -0.125 4.208 4.350 -0.028 0.000 0.271 166 T C 1.632 176.266 174.700 -0.111 0.000 1.104 166 T CA 1.416 63.486 62.100 -0.049 0.000 1.114 166 T CB -1.148 67.688 68.868 -0.054 0.000 0.867 166 T HN 0.950 nan 8.240 nan 0.000 0.513 167 T N -2.865 111.643 114.554 -0.075 0.000 3.092 167 T HA 0.545 4.878 4.350 -0.028 0.000 0.258 167 T C 1.584 176.261 174.700 -0.039 0.000 1.031 167 T CA 0.281 62.331 62.100 -0.084 0.000 0.925 167 T CB -0.030 68.805 68.868 -0.054 0.000 1.036 167 T HN 0.907 nan 8.240 nan 0.000 0.544 168 G N 1.197 110.021 108.800 0.039 0.000 2.131 168 G HA2 -0.182 3.761 3.960 -0.028 0.000 0.223 168 G HA3 -0.182 3.761 3.960 -0.028 0.000 0.223 168 G C -0.385 174.513 174.900 -0.003 0.000 0.990 168 G CA -0.149 44.999 45.100 0.080 0.000 0.671 168 G HN 0.643 nan 8.290 nan 0.000 0.521 169 D N 0.934 121.315 120.400 -0.032 0.000 2.316 169 D HA 0.456 5.079 4.640 -0.028 0.000 0.245 169 D C 0.786 177.055 176.300 -0.051 0.000 1.171 169 D CA -0.177 53.804 54.000 -0.032 0.000 0.856 169 D CB 1.270 42.057 40.800 -0.022 0.000 1.090 169 D HN 0.121 nan 8.370 nan 0.000 0.476 170 V N 4.911 124.809 119.914 -0.027 0.000 2.508 170 V HA 0.054 4.157 4.120 -0.028 0.000 0.281 170 V C 1.379 177.490 176.094 0.029 0.000 1.041 170 V CA -0.255 62.035 62.300 -0.015 0.000 1.016 170 V CB 1.298 33.124 31.823 0.005 0.000 0.984 170 V HN 0.464 nan 8.190 nan 0.000 0.478 171 V N 3.857 123.817 119.914 0.077 0.000 2.635 171 V HA 0.216 4.319 4.120 -0.028 0.000 0.233 171 V C 0.423 176.601 176.094 0.140 0.000 1.097 171 V CA 0.846 63.231 62.300 0.142 0.000 1.134 171 V CB -0.138 31.858 31.823 0.288 0.000 0.841 171 V HN 1.021 nan 8.190 nan 0.000 0.496 172 N N -0.875 117.940 118.700 0.191 0.000 2.647 172 N HA 0.292 5.015 4.740 -0.028 0.000 0.266 172 N C -0.555 175.066 175.510 0.185 0.000 1.373 172 N CA -0.751 52.393 53.050 0.156 0.000 0.807 172 N CB 1.326 39.877 38.487 0.108 0.000 1.513 172 N HN 0.127 nan 8.380 nan 0.000 0.505 173 E N -0.889 119.431 120.200 0.199 0.000 2.465 173 E HA 0.163 4.496 4.350 -0.028 0.000 0.195 173 E C 0.117 176.942 176.600 0.375 0.000 1.028 173 E CA -0.208 56.343 56.400 0.251 0.000 0.899 173 E CB -0.109 29.745 29.700 0.256 0.000 1.032 173 E HN 0.412 nan 8.360 nan 0.000 0.468 174 N N 1.305 120.182 118.700 0.294 0.000 2.205 174 N HA -0.120 4.603 4.740 -0.028 0.000 0.186 174 N C -1.218 174.532 175.510 0.401 0.000 1.015 174 N CA 0.986 54.208 53.050 0.287 0.000 0.862 174 N CB -1.239 37.272 38.487 0.041 0.000 0.986 174 N HN 0.264 nan 8.380 nan 0.000 0.429 175 P HA -0.004 nan 4.420 nan 0.000 0.234 175 P C 0.211 177.644 177.300 0.222 0.000 1.167 175 P CA 0.939 64.160 63.100 0.202 0.000 0.763 175 P CB 0.041 31.815 31.700 0.124 0.000 0.835 176 E N -2.451 117.925 120.200 0.292 0.000 2.498 176 E HA 0.029 4.362 4.350 -0.028 0.000 0.203 176 E C -0.234 176.522 176.600 0.261 0.000 1.013 176 E CA -0.279 56.299 56.400 0.296 0.000 0.927 176 E CB 0.057 29.877 29.700 0.199 0.000 1.012 176 E HN 0.274 nan 8.360 nan 0.000 0.482 177 W N 1.218 122.635 121.300 0.196 0.000 2.251 177 W HA 0.287 4.935 4.660 -0.020 0.000 0.329 177 W C 0.127 176.560 176.519 -0.143 0.000 1.234 177 W CA -0.287 57.069 57.345 0.018 0.000 1.228 177 W CB 0.692 30.100 29.460 -0.087 0.000 1.135 177 W HN -0.299 nan 8.180 nan 0.000 0.576 178 V N 2.824 122.609 119.914 -0.216 0.000 2.680 178 V HA 0.411 4.514 4.120 -0.028 0.000 0.309 178 V C -0.503 175.299 176.094 -0.486 0.000 1.052 178 V CA -1.488 60.485 62.300 -0.546 0.000 0.908 178 V CB 1.962 33.040 31.823 -1.241 0.000 1.001 178 V HN 0.299 nan 8.190 nan 0.000 0.431 179 K N 2.332 122.372 120.400 -0.600 0.000 2.182 179 K HA 0.734 5.037 4.320 -0.028 0.000 0.262 179 K C -1.150 175.103 176.600 -0.579 0.000 0.957 179 K CA -0.393 55.525 56.287 -0.616 0.000 0.842 179 K CB 1.992 34.073 32.500 -0.698 0.000 1.099 179 K HN 0.417 nan 8.250 nan 0.000 0.438 180 V N 3.325 122.895 119.914 -0.574 0.000 2.407 180 V HA 0.401 4.504 4.120 -0.028 0.000 0.291 180 V C -0.888 174.928 176.094 -0.464 0.000 1.018 180 V CA -0.935 60.974 62.300 -0.651 0.000 0.842 180 V CB 1.572 33.010 31.823 -0.642 0.000 0.996 180 V HN 0.429 nan 8.190 nan 0.000 0.426 181 V N 4.007 123.675 119.914 -0.410 0.000 2.444 181 V HA 0.695 4.798 4.120 -0.028 0.000 0.294 181 V C 0.835 176.888 176.094 -0.067 0.000 1.022 181 V CA -0.365 61.764 62.300 -0.286 0.000 0.850 181 V CB 1.731 33.360 31.823 -0.322 0.000 0.992 181 V HN 0.916 nan 8.190 nan 0.000 0.426 182 G N 2.347 111.156 108.800 0.015 0.000 2.572 182 G HA2 0.241 4.184 3.960 -0.028 0.000 0.261 182 G HA3 0.241 4.184 3.960 -0.028 0.000 0.261 182 G C 0.414 175.590 174.900 0.460 0.000 1.197 182 G CA -0.034 45.180 45.100 0.191 0.000 0.870 182 G HN 0.972 nan 8.290 nan 0.000 0.548 183 Y N -1.300 119.290 120.300 0.483 0.000 2.497 183 Y HA 0.144 4.678 4.550 -0.026 0.000 0.292 183 Y C 1.966 178.154 175.900 0.480 0.000 1.137 183 Y CA 1.132 59.511 58.100 0.466 0.000 1.285 183 Y CB 0.102 38.700 38.460 0.231 0.000 0.991 183 Y HN 0.348 nan 8.280 nan 0.000 0.556 184 K N 0.208 120.506 120.400 -0.171 0.000 2.387 184 K HA 0.346 4.649 4.320 -0.028 0.000 0.198 184 K C 1.098 177.757 176.600 0.098 0.000 1.022 184 K CA 0.471 56.749 56.287 -0.014 0.000 1.128 184 K CB 0.424 32.761 32.500 -0.272 0.000 0.853 184 K HN 0.594 nan 8.250 nan 0.000 0.523 185 G N 0.546 109.364 108.800 0.031 0.000 2.211 185 G HA2 -0.213 3.731 3.960 -0.028 0.000 0.201 185 G HA3 -0.213 3.731 3.960 -0.028 0.000 0.201 185 G C 0.188 174.865 174.900 -0.371 0.000 0.997 185 G CA -0.346 44.492 45.100 -0.438 0.000 0.652 185 G HN 0.217 nan 8.290 nan 0.000 0.500 186 S N -0.481 115.087 115.700 -0.219 0.000 2.559 186 S HA 0.442 4.895 4.470 -0.028 0.000 0.282 186 S C 0.285 174.728 174.600 -0.261 0.000 1.336 186 S CA 0.680 58.758 58.200 -0.202 0.000 1.037 186 S CB 1.350 64.470 63.200 -0.135 0.000 0.853 186 S HN 0.992 nan 8.310 nan 0.000 0.523 187 V N 4.068 123.825 119.914 -0.262 0.000 2.567 187 V HA 0.361 4.464 4.120 -0.028 0.000 0.298 187 V C -0.800 175.103 176.094 -0.319 0.000 1.047 187 V CA -0.904 61.182 62.300 -0.356 0.000 0.880 187 V CB 2.119 33.689 31.823 -0.421 0.000 1.009 187 V HN 0.761 nan 8.190 nan 0.000 0.429 188 D N 2.166 122.359 120.400 -0.345 0.000 2.198 188 D HA 0.494 5.117 4.640 -0.028 0.000 0.247 188 D C -0.678 175.395 176.300 -0.378 0.000 1.010 188 D CA -0.358 53.497 54.000 -0.242 0.000 0.880 188 D CB 1.616 42.330 40.800 -0.144 0.000 1.209 188 D HN 0.527 nan 8.370 nan 0.000 0.451 189 H N 1.228 120.245 119.070 -0.089 0.000 2.505 189 H HA 0.352 4.890 4.556 -0.029 0.000 0.338 189 H C -0.303 175.127 175.328 0.170 0.000 1.057 189 H CA -0.291 55.741 56.048 -0.025 0.000 1.202 189 H CB 1.852 31.574 29.762 -0.066 0.000 1.466 189 H HN 0.310 nan 8.280 nan 0.000 0.499 190 E N 1.957 122.293 120.200 0.226 0.000 2.238 190 E HA 0.128 4.461 4.350 -0.028 0.000 0.267 190 E C -0.446 176.071 176.600 -0.138 0.000 0.887 190 E CA -1.012 55.462 56.400 0.123 0.000 0.769 190 E CB 2.469 32.263 29.700 0.158 0.000 1.187 190 E HN 0.394 nan 8.360 nan 0.000 0.416 191 N N 2.201 120.613 118.700 -0.480 0.000 2.414 191 N HA 0.066 4.789 4.740 -0.028 0.000 0.256 191 N C -0.683 174.636 175.510 -0.318 0.000 1.029 191 N CA -0.131 52.262 53.050 -1.094 0.000 0.948 191 N CB 0.410 38.276 38.487 -1.035 0.000 1.102 191 N HN 0.559 nan 8.380 nan 0.000 0.496 192 W N 3.517 124.492 121.300 -0.541 0.000 3.132 192 W HA 0.222 4.866 4.660 -0.026 0.000 0.364 192 W C 1.685 178.020 176.519 -0.306 0.000 1.129 192 W CA -0.377 56.696 57.345 -0.453 0.000 1.815 192 W CB -0.510 28.629 29.460 -0.534 0.000 1.099 192 W HN 0.358 nan 8.180 nan 0.000 0.605 193 V N 0.665 120.544 119.914 -0.059 0.000 2.252 193 V HA -0.434 3.669 4.120 -0.028 0.000 0.255 193 V C 2.512 178.577 176.094 -0.049 0.000 1.071 193 V CA 2.791 65.090 62.300 -0.002 0.000 1.050 193 V CB -1.431 30.353 31.823 -0.065 0.000 0.654 193 V HN 0.333 nan 8.190 nan 0.000 0.448 194 S N -0.055 115.549 115.700 -0.160 0.000 2.402 194 S HA -0.195 4.258 4.470 -0.028 0.000 0.229 194 S C 1.820 176.235 174.600 -0.307 0.000 1.021 194 S CA 1.620 59.708 58.200 -0.187 0.000 0.974 194 S CB -0.509 62.585 63.200 -0.177 0.000 0.800 194 S HN 0.646 nan 8.310 nan 0.000 0.484 195 N N 0.703 119.053 118.700 -0.583 0.000 2.106 195 N HA -0.026 4.697 4.740 -0.028 0.000 0.188 195 N C 1.440 176.527 175.510 -0.705 0.000 1.029 195 N CA 1.610 54.023 53.050 -1.062 0.000 0.848 195 N CB -0.839 36.401 38.487 -2.078 0.000 1.007 195 N HN 0.496 nan 8.380 nan 0.000 0.423 196 Y N 1.595 121.656 120.300 -0.398 0.000 2.181 196 Y HA -0.066 4.466 4.550 -0.029 0.000 0.288 196 Y C 2.091 177.930 175.900 -0.102 0.000 1.146 196 Y CA 0.852 58.824 58.100 -0.214 0.000 1.164 196 Y CB -0.602 37.817 38.460 -0.068 0.000 0.982 196 Y HN 0.097 nan 8.280 nan 0.000 0.515 197 N N -0.205 118.529 118.700 0.058 0.000 2.120 197 N HA -0.148 4.575 4.740 -0.028 0.000 0.188 197 N C 2.024 177.539 175.510 0.008 0.000 1.024 197 N CA 1.371 54.441 53.050 0.034 0.000 0.852 197 N CB -0.694 37.795 38.487 0.003 0.000 1.003 197 N HN 0.362 nan 8.380 nan 0.000 0.424 198 A N 0.971 123.768 122.820 -0.039 0.000 1.902 198 A HA -0.050 4.254 4.320 -0.028 0.000 0.217 198 A C 2.340 179.936 177.584 0.019 0.000 1.181 198 A CA 0.916 52.945 52.037 -0.013 0.000 0.623 198 A CB -0.726 18.263 19.000 -0.018 0.000 0.818 198 A HN 0.220 nan 8.150 nan 0.000 0.443 199 L N -1.072 120.157 121.223 0.010 0.000 2.017 199 L HA -0.191 4.132 4.340 -0.028 0.000 0.208 199 L C 2.805 179.717 176.870 0.071 0.000 1.073 199 L CA 1.841 56.703 54.840 0.037 0.000 0.745 199 L CB -0.520 41.523 42.059 -0.026 0.000 0.894 199 L HN 0.444 nan 8.230 nan 0.000 0.432 200 R N 0.362 120.916 120.500 0.089 0.000 2.073 200 R HA -0.194 4.129 4.340 -0.028 0.000 0.234 200 R C 2.352 178.679 176.300 0.046 0.000 1.134 200 R CA 1.575 57.722 56.100 0.078 0.000 0.952 200 R CB -0.291 30.064 30.300 0.091 0.000 0.850 200 R HN 0.350 nan 8.270 nan 0.000 0.433 201 A N 0.907 123.750 122.820 0.038 0.000 1.883 201 A HA -0.147 4.156 4.320 -0.028 0.000 0.217 201 A C 2.393 179.993 177.584 0.026 0.000 1.186 201 A CA 1.862 53.916 52.037 0.027 0.000 0.624 201 A CB -0.895 18.117 19.000 0.021 0.000 0.822 201 A HN 0.558 nan 8.150 nan 0.000 0.444 202 A N -0.262 122.575 122.820 0.028 0.000 1.986 202 A HA 0.102 4.405 4.320 -0.028 0.000 0.220 202 A C 2.257 179.859 177.584 0.029 0.000 1.171 202 A CA 2.011 54.064 52.037 0.027 0.000 0.640 202 A CB -0.857 18.159 19.000 0.027 0.000 0.811 202 A HN 1.219 nan 8.150 nan 0.000 0.451 203 A N -1.546 121.291 122.820 0.029 0.000 2.252 203 A HA 0.403 4.706 4.320 -0.028 0.000 0.207 203 A C 1.695 179.295 177.584 0.028 0.000 1.194 203 A CA 1.126 53.178 52.037 0.024 0.000 0.809 203 A CB -1.202 17.805 19.000 0.013 0.000 0.814 203 A HN 1.974 nan 8.150 nan 0.000 0.482 204 G N -0.852 107.964 108.800 0.026 0.000 2.198 204 G HA2 -0.223 3.720 3.960 -0.028 0.000 0.257 204 G HA3 -0.223 3.720 3.960 -0.028 0.000 0.257 204 G C -0.089 174.820 174.900 0.014 0.000 1.042 204 G CA 0.414 45.528 45.100 0.023 0.000 0.791 204 G HN 0.516 nan 8.290 nan 0.000 0.502 205 I N 0.399 120.976 120.570 0.012 0.000 2.389 205 I HA 0.378 4.531 4.170 -0.028 0.000 0.288 205 I C -0.011 176.117 176.117 0.018 0.000 0.999 205 I CA -0.836 60.467 61.300 0.005 0.000 1.129 205 I CB 1.614 39.606 38.000 -0.013 0.000 1.288 205 I HN -0.020 nan 8.210 nan 0.000 0.444 206 Q N 6.457 126.269 119.800 0.019 0.000 2.257 206 Q HA 0.498 4.821 4.340 -0.028 0.000 0.262 206 Q C -2.424 173.600 176.000 0.040 0.000 0.997 206 Q CA -2.018 53.802 55.803 0.027 0.000 0.873 206 Q CB 1.787 30.538 28.738 0.022 0.000 1.312 206 Q HN 0.250 nan 8.270 nan 0.000 0.450 207 P HA -0.013 nan 4.420 nan 0.000 0.266 207 P C -1.704 175.626 177.300 0.051 0.000 1.193 207 P CA -0.501 62.634 63.100 0.058 0.000 0.770 207 P CB 0.147 31.877 31.700 0.049 0.000 0.836 208 P HA 0.069 nan 4.420 nan 0.000 0.253 208 P C 0.641 178.035 177.300 0.157 0.000 1.260 208 P CA 0.251 63.407 63.100 0.094 0.000 0.800 208 P CB 0.156 31.906 31.700 0.082 0.000 1.162 209 G N 0.670 109.540 108.800 0.118 0.000 2.667 209 G HA2 0.348 4.291 3.960 -0.028 0.000 0.250 209 G HA3 0.348 4.291 3.960 -0.028 0.000 0.250 209 G C -0.838 174.165 174.900 0.172 0.000 1.212 209 G CA -0.201 44.964 45.100 0.108 0.000 0.874 209 G HN 0.325 nan 8.290 nan 0.000 0.561 210 Y N -2.249 118.071 120.300 0.033 0.000 2.638 210 Y HA 0.730 5.264 4.550 -0.027 0.000 0.335 210 Y C -1.203 174.700 175.900 0.005 0.000 1.155 210 Y CA -1.673 56.439 58.100 0.021 0.000 1.046 210 Y CB 1.251 39.720 38.460 0.016 0.000 1.303 210 Y HN 0.453 nan 8.280 nan 0.000 0.460 211 L N 2.921 124.234 121.223 0.149 0.000 2.354 211 L HA 0.644 4.967 4.340 -0.028 0.000 0.269 211 L C -0.903 175.999 176.870 0.054 0.000 1.005 211 L CA -0.992 53.851 54.840 0.005 0.000 0.819 211 L CB 2.395 44.384 42.059 -0.117 0.000 1.311 211 L HN 0.639 nan 8.230 nan 0.000 0.423 212 I N 1.772 122.341 120.570 -0.001 0.000 2.389 212 I HA 0.312 4.466 4.170 -0.028 0.000 0.288 212 I C -0.668 175.388 176.117 -0.102 0.000 0.999 212 I CA -0.533 60.772 61.300 0.009 0.000 1.129 212 I CB 1.170 39.252 38.000 0.137 0.000 1.288 212 I HN 0.478 nan 8.210 nan 0.000 0.444 213 H N 6.300 125.499 119.070 0.215 0.000 2.504 213 H HA 0.319 4.857 4.556 -0.029 0.000 0.322 213 H C -0.364 175.198 175.328 0.388 0.000 1.055 213 H CA -0.304 55.933 56.048 0.315 0.000 1.231 213 H CB 1.906 31.898 29.762 0.384 0.000 1.417 213 H HN 0.633 nan 8.280 nan 0.000 0.472 214 E N 1.541 122.017 120.200 0.460 0.000 2.583 214 E HA 0.103 4.436 4.350 -0.028 0.000 0.213 214 E C -0.364 176.528 176.600 0.485 0.000 0.989 214 E CA -0.197 56.473 56.400 0.450 0.000 0.991 214 E CB 0.802 30.698 29.700 0.326 0.000 1.040 214 E HN 0.565 nan 8.360 nan 0.000 0.481 215 S N -0.274 115.702 115.700 0.460 0.000 2.537 215 S HA 0.827 5.280 4.470 -0.028 0.000 0.270 215 S C -0.887 173.804 174.600 0.152 0.000 1.142 215 S CA -0.827 57.603 58.200 0.383 0.000 0.870 215 S CB 2.327 65.844 63.200 0.529 0.000 1.112 215 S HN 0.063 nan 8.310 nan 0.000 0.466 216 A N 0.734 123.488 122.820 -0.110 0.000 2.589 216 A HA 0.796 5.099 4.320 -0.028 0.000 0.296 216 A C -1.065 176.327 177.584 -0.320 0.000 1.062 216 A CA -0.743 51.042 52.037 -0.420 0.000 0.686 216 A CB 1.021 19.278 19.000 -1.238 0.000 1.282 216 A HN 1.269 nan 8.150 nan 0.000 0.404 217 C N 1.540 120.703 119.300 -0.229 0.000 2.698 217 C HA 0.748 5.191 4.460 -0.028 0.000 0.309 217 C C -0.714 174.376 174.990 0.168 0.000 1.186 217 C CA -0.672 58.300 59.018 -0.076 0.000 1.474 217 C CB 1.331 28.902 27.740 -0.281 0.000 2.020 217 C HN 0.841 nan 8.230 nan 0.000 0.474 218 W N 2.433 123.618 121.300 -0.193 0.000 2.433 218 W HA 0.578 5.221 4.660 -0.027 0.000 0.315 218 W C -0.488 175.913 176.519 -0.196 0.000 1.087 218 W CA -0.009 57.033 57.345 -0.505 0.000 1.205 218 W CB 1.738 30.590 29.460 -1.012 0.000 1.288 218 W HN 0.624 nan 8.180 nan 0.000 0.504 219 S N 4.808 119.857 115.700 -1.084 0.000 2.520 219 S HA 0.100 4.554 4.470 -0.028 0.000 0.324 219 S C 0.666 174.488 174.600 -1.296 0.000 1.069 219 S CA -0.438 57.205 58.200 -0.930 0.000 1.121 219 S CB 0.740 63.533 63.200 -0.679 0.000 0.971 219 S HN 0.525 nan 8.310 nan 0.000 0.463 220 D N 3.608 123.569 120.400 -0.733 0.000 2.144 220 D HA -0.086 4.538 4.640 -0.028 0.000 0.199 220 D C 1.647 177.757 176.300 -0.316 0.000 0.984 220 D CA 1.412 55.221 54.000 -0.317 0.000 0.834 220 D CB -0.102 40.685 40.800 -0.022 0.000 0.955 220 D HN 0.606 nan 8.370 nan 0.000 0.465 221 T N 0.834 115.181 114.554 -0.344 0.000 2.720 221 T HA -0.099 4.234 4.350 -0.028 0.000 0.268 221 T C 2.008 176.542 174.700 -0.278 0.000 1.037 221 T CA 0.801 62.734 62.100 -0.278 0.000 1.144 221 T CB -0.058 68.622 68.868 -0.313 0.000 0.864 221 T HN 0.152 nan 8.240 nan 0.000 0.444 222 L N 0.179 121.182 121.223 -0.367 0.000 2.616 222 L HA 0.205 4.528 4.340 -0.028 0.000 0.229 222 L C 0.407 177.080 176.870 -0.328 0.000 1.110 222 L CA -0.048 54.628 54.840 -0.273 0.000 0.884 222 L CB -0.050 41.916 42.059 -0.156 0.000 1.115 222 L HN 0.107 nan 8.230 nan 0.000 0.481 223 Q N 1.318 120.800 119.800 -0.531 0.000 2.453 223 Q HA -0.173 4.150 4.340 -0.028 0.000 0.294 223 Q C -0.632 174.957 176.000 -0.686 0.000 1.295 223 Q CA 0.920 56.373 55.803 -0.583 0.000 0.853 223 Q CB -1.213 27.447 28.738 -0.130 0.000 1.193 223 Q HN 0.457 nan 8.270 nan 0.000 0.461 224 R N -1.037 118.871 120.500 -0.986 0.000 2.771 224 R HA 0.451 4.774 4.340 -0.028 0.000 0.274 224 R C -0.386 175.437 176.300 -0.795 0.000 0.987 224 R CA -0.601 55.058 56.100 -0.735 0.000 0.908 224 R CB 0.550 30.382 30.300 -0.781 0.000 1.213 224 R HN 0.050 nan 8.270 nan 0.000 0.468 225 W N 1.433 122.519 121.300 -0.356 0.000 2.272 225 W HA 0.399 5.042 4.660 -0.028 0.000 0.318 225 W C -0.206 175.991 176.519 -0.537 0.000 1.255 225 W CA -0.096 57.125 57.345 -0.207 0.000 1.200 225 W CB 0.658 30.066 29.460 -0.087 0.000 1.170 225 W HN 0.314 nan 8.180 nan 0.000 0.549 226 F N 2.940 122.846 119.950 -0.073 0.000 2.540 226 F HA 0.548 5.057 4.527 -0.029 0.000 0.317 226 F C -0.732 174.876 175.800 -0.319 0.000 1.104 226 F CA -0.980 57.009 58.000 -0.019 0.000 0.913 226 F CB 1.123 40.249 39.000 0.210 0.000 1.170 226 F HN -0.015 nan 8.300 nan 0.000 0.450 227 F N 3.337 123.482 119.950 0.325 0.000 2.556 227 F HA 0.571 5.080 4.527 -0.029 0.000 0.314 227 F C -0.659 175.175 175.800 0.056 0.000 1.106 227 F CA -0.776 57.376 58.000 0.253 0.000 0.911 227 F CB 1.881 41.035 39.000 0.255 0.000 1.190 227 F HN 0.164 nan 8.300 nan 0.000 0.448 228 L N 5.247 126.548 121.223 0.130 0.000 2.502 228 L HA 0.383 4.706 4.340 -0.028 0.000 0.247 228 L C -2.459 174.523 176.870 0.187 0.000 1.180 228 L CA -1.905 52.858 54.840 -0.128 0.000 0.956 228 L CB 0.972 42.551 42.059 -0.800 0.000 1.282 228 L HN 0.268 nan 8.230 nan 0.000 0.470 229 P HA 0.012 nan 4.420 nan 0.000 0.267 229 P C 0.379 177.813 177.300 0.223 0.000 1.200 229 P CA -0.145 63.036 63.100 0.134 0.000 0.772 229 P CB 0.924 32.553 31.700 -0.118 0.000 0.855 230 R N 1.773 122.394 120.500 0.202 0.000 2.090 230 R HA -0.040 4.283 4.340 -0.028 0.000 0.228 230 R C 0.157 176.547 176.300 0.149 0.000 1.110 230 R CA 1.198 57.426 56.100 0.213 0.000 0.973 230 R CB 0.240 30.667 30.300 0.211 0.000 0.869 230 R HN 0.413 nan 8.270 nan 0.000 0.440 231 R N -1.041 119.528 120.500 0.115 0.000 2.698 231 R HA 0.546 4.870 4.340 -0.028 0.000 0.275 231 R C -1.536 174.763 176.300 -0.001 0.000 1.001 231 R CA -0.633 55.531 56.100 0.108 0.000 0.896 231 R CB 2.139 32.600 30.300 0.269 0.000 1.218 231 R HN 0.179 nan 8.270 nan 0.000 0.462 232 A N 0.561 123.317 122.820 -0.107 0.000 2.459 232 A HA 0.661 4.965 4.320 -0.028 0.000 0.296 232 A C -1.107 176.259 177.584 -0.364 0.000 1.039 232 A CA -0.496 51.393 52.037 -0.246 0.000 0.698 232 A CB 1.960 20.889 19.000 -0.119 0.000 1.261 232 A HN 0.512 nan 8.150 nan 0.000 0.405 233 S N 0.180 115.500 115.700 -0.634 0.000 2.564 233 S HA 0.450 4.903 4.470 -0.028 0.000 0.274 233 S C -0.077 174.343 174.600 -0.299 0.000 1.124 233 S CA -0.398 57.524 58.200 -0.463 0.000 0.869 233 S CB 1.593 64.471 63.200 -0.536 0.000 1.105 233 S HN 0.618 nan 8.310 nan 0.000 0.472 234 Q N 1.074 120.790 119.800 -0.140 0.000 2.392 234 Q HA 0.256 4.579 4.340 -0.028 0.000 0.203 234 Q C -0.403 175.586 176.000 -0.018 0.000 0.917 234 Q CA 0.617 56.382 55.803 -0.063 0.000 0.939 234 Q CB 0.319 29.035 28.738 -0.036 0.000 1.063 234 Q HN 0.560 nan 8.270 nan 0.000 0.516 235 E N 0.207 120.403 120.200 -0.007 0.000 2.281 235 E HA 0.309 4.642 4.350 -0.028 0.000 0.262 235 E C -0.691 176.009 176.600 0.166 0.000 0.933 235 E CA -0.799 55.635 56.400 0.058 0.000 0.809 235 E CB 1.466 31.189 29.700 0.037 0.000 1.242 235 E HN -0.047 nan 8.360 nan 0.000 0.418 236 R N 1.374 121.966 120.500 0.153 0.000 2.474 236 R HA -0.181 4.142 4.340 -0.028 0.000 0.275 236 R C -0.760 175.686 176.300 0.244 0.000 0.945 236 R CA 0.294 56.502 56.100 0.180 0.000 1.115 236 R CB 0.078 30.428 30.300 0.083 0.000 0.874 236 R HN 0.600 nan 8.270 nan 0.000 0.421 237 Y N 4.087 124.418 120.300 0.052 0.000 2.526 237 Y HA 0.113 4.646 4.550 -0.028 0.000 0.330 237 Y C -0.350 175.488 175.900 -0.104 0.000 1.156 237 Y CA 1.058 59.061 58.100 -0.162 0.000 1.419 237 Y CB 0.601 38.705 38.460 -0.593 0.000 1.250 237 Y HN 0.672 nan 8.280 nan 0.000 0.540 238 S N 3.501 118.704 115.700 -0.829 0.000 2.569 238 S HA 0.262 4.715 4.470 -0.028 0.000 0.280 238 S C 0.382 174.364 174.600 -1.029 0.000 1.111 238 S CA -0.542 57.195 58.200 -0.771 0.000 0.887 238 S CB 1.683 64.696 63.200 -0.312 0.000 1.095 238 S HN 0.874 nan 8.310 nan 0.000 0.476 239 E N 1.437 121.207 120.200 -0.716 0.000 2.150 239 E HA -0.119 4.214 4.350 -0.028 0.000 0.193 239 E C 1.701 178.160 176.600 -0.234 0.000 0.985 239 E CA 0.995 57.144 56.400 -0.418 0.000 0.814 239 E CB -0.058 29.547 29.700 -0.158 0.000 0.752 239 E HN 0.700 nan 8.360 nan 0.000 0.466 240 K N 0.371 120.651 120.400 -0.200 0.000 1.973 240 K HA -0.180 4.123 4.320 -0.028 0.000 0.212 240 K C 1.734 178.273 176.600 -0.103 0.000 1.047 240 K CA 1.969 58.185 56.287 -0.118 0.000 0.937 240 K CB -0.034 32.412 32.500 -0.090 0.000 0.721 240 K HN 0.114 nan 8.250 nan 0.000 0.440 241 D N 0.799 121.126 120.400 -0.123 0.000 2.116 241 D HA -0.210 4.413 4.640 -0.028 0.000 0.193 241 D C 1.580 177.861 176.300 -0.033 0.000 0.998 241 D CA 1.383 55.341 54.000 -0.070 0.000 0.836 241 D CB -0.763 40.004 40.800 -0.055 0.000 0.951 241 D HN 0.336 nan 8.370 nan 0.000 0.449 242 D N 0.616 120.973 120.400 -0.071 0.000 2.239 242 D HA -0.220 4.403 4.640 -0.028 0.000 0.202 242 D C 1.747 178.095 176.300 0.079 0.000 0.993 242 D CA 1.108 55.153 54.000 0.074 0.000 0.874 242 D CB -0.078 40.769 40.800 0.080 0.000 0.922 242 D HN 0.268 nan 8.370 nan 0.000 0.464 243 E N -0.635 119.579 120.200 0.024 0.000 2.268 243 E HA -0.071 4.262 4.350 -0.028 0.000 0.195 243 E C 0.844 177.469 176.600 0.041 0.000 0.995 243 E CA 0.678 57.100 56.400 0.036 0.000 0.836 243 E CB 0.191 29.899 29.700 0.014 0.000 0.763 243 E HN 0.231 nan 8.360 nan 0.000 0.491 244 R N -0.411 120.106 120.500 0.029 0.000 2.700 244 R HA 0.187 4.510 4.340 -0.028 0.000 0.399 244 R C 0.075 176.383 176.300 0.014 0.000 1.115 244 R CA -0.174 55.936 56.100 0.016 0.000 1.058 244 R CB 0.665 30.964 30.300 -0.001 0.000 1.389 244 R HN -0.135 nan 8.270 nan 0.000 0.582 245 K N 0.812 121.235 120.400 0.038 0.000 2.455 245 K HA 0.155 4.458 4.320 -0.028 0.000 0.206 245 K C 0.597 177.216 176.600 0.031 0.000 1.027 245 K CA -0.156 56.148 56.287 0.029 0.000 1.113 245 K CB 0.987 33.525 32.500 0.064 0.000 0.850 245 K HN 0.277 nan 8.250 nan 0.000 0.503 246 G N 1.155 109.975 108.800 0.033 0.000 2.349 246 G HA2 0.202 4.145 3.960 -0.028 0.000 0.232 246 G HA3 0.202 4.145 3.960 -0.028 0.000 0.232 246 G C -0.178 174.727 174.900 0.008 0.000 1.240 246 G CA 0.196 45.311 45.100 0.024 0.000 0.870 246 G HN 0.276 nan 8.290 nan 0.000 0.528 247 A N 2.000 124.841 122.820 0.035 0.000 2.350 247 A HA 0.720 5.023 4.320 -0.028 0.000 0.318 247 A C 0.587 178.229 177.584 0.098 0.000 1.132 247 A CA -0.604 51.466 52.037 0.054 0.000 0.811 247 A CB 1.353 20.389 19.000 0.059 0.000 1.313 247 A HN 0.899 nan 8.150 nan 0.000 0.454 248 N N 0.677 119.442 118.700 0.109 0.000 2.351 248 N HA 0.164 4.888 4.740 -0.028 0.000 0.254 248 N C -0.996 174.556 175.510 0.070 0.000 1.241 248 N CA -0.105 53.041 53.050 0.160 0.000 0.883 248 N CB -0.162 38.400 38.487 0.125 0.000 1.202 248 N HN 0.480 nan 8.380 nan 0.000 0.512 249 L N 0.807 122.039 121.223 0.015 0.000 2.326 249 L HA 0.410 4.733 4.340 -0.028 0.000 0.278 249 L C -0.465 176.356 176.870 -0.082 0.000 1.092 249 L CA -0.945 53.816 54.840 -0.131 0.000 0.810 249 L CB 1.175 43.174 42.059 -0.100 0.000 1.153 249 L HN 0.065 nan 8.230 nan 0.000 0.439 250 L N 4.670 125.820 121.223 -0.121 0.000 2.343 250 L HA 0.552 4.875 4.340 -0.028 0.000 0.278 250 L C -1.067 175.817 176.870 0.023 0.000 0.996 250 L CA -0.152 54.648 54.840 -0.066 0.000 0.831 250 L CB 1.430 43.446 42.059 -0.071 0.000 1.232 250 L HN 0.353 nan 8.230 nan 0.000 0.413 251 L N 4.103 125.398 121.223 0.119 0.000 2.329 251 L HA 0.741 5.064 4.340 -0.028 0.000 0.279 251 L C -0.045 176.913 176.870 0.147 0.000 1.014 251 L CA -0.109 54.824 54.840 0.153 0.000 0.814 251 L CB 2.011 44.213 42.059 0.238 0.000 1.257 251 L HN 0.676 nan 8.230 nan 0.000 0.424 252 S N 2.473 118.152 115.700 -0.034 0.000 2.647 252 S HA 0.928 5.381 4.470 -0.028 0.000 0.300 252 S C -0.916 173.519 174.600 -0.275 0.000 1.129 252 S CA -0.346 57.626 58.200 -0.380 0.000 1.029 252 S CB 1.413 64.300 63.200 -0.522 0.000 1.007 252 S HN 0.807 nan 8.310 nan 0.000 0.484 253 A N 3.287 125.935 122.820 -0.287 0.000 2.374 253 A HA 0.829 5.133 4.320 -0.028 0.000 0.317 253 A C 0.311 177.701 177.584 -0.323 0.000 1.094 253 A CA -0.626 51.215 52.037 -0.326 0.000 0.765 253 A CB 1.390 20.024 19.000 -0.609 0.000 1.268 253 A HN 1.507 nan 8.150 nan 0.000 0.438 254 S N 1.939 117.483 115.700 -0.260 0.000 2.589 254 S HA 0.311 4.764 4.470 -0.028 0.000 0.265 254 S C -1.904 172.646 174.600 -0.082 0.000 1.342 254 S CA -0.509 57.612 58.200 -0.131 0.000 1.005 254 S CB 0.255 63.407 63.200 -0.079 0.000 0.909 254 S HN 0.411 nan 8.310 nan 0.000 0.555 255 P HA -0.128 nan 4.420 nan 0.000 0.216 255 P C 0.631 178.044 177.300 0.188 0.000 1.153 255 P CA 1.601 64.842 63.100 0.235 0.000 0.858 255 P CB -0.211 31.590 31.700 0.167 0.000 0.789 256 D N -2.307 118.158 120.400 0.108 0.000 2.340 256 D HA -0.056 4.567 4.640 -0.028 0.000 0.220 256 D C 0.293 176.722 176.300 0.215 0.000 1.039 256 D CA -0.338 53.742 54.000 0.133 0.000 0.866 256 D CB -1.327 39.510 40.800 0.060 0.000 0.913 256 D HN 0.152 nan 8.370 nan 0.000 0.523 257 F N -0.770 119.133 119.950 -0.078 0.000 3.069 257 F HA -0.214 4.296 4.527 -0.028 0.000 0.285 257 F C 1.898 177.644 175.800 -0.091 0.000 0.827 257 F CA 0.341 58.267 58.000 -0.122 0.000 1.108 257 F CB -1.497 37.341 39.000 -0.271 0.000 1.252 257 F HN 0.277 nan 8.300 nan 0.000 0.483 258 G N -0.757 108.065 108.800 0.037 0.000 2.511 258 G HA2 -0.010 3.933 3.960 -0.028 0.000 0.217 258 G HA3 -0.010 3.933 3.960 -0.028 0.000 0.217 258 G C -0.029 174.867 174.900 -0.006 0.000 1.133 258 G CA 0.952 46.061 45.100 0.014 0.000 0.792 258 G HN 0.438 nan 8.290 nan 0.000 0.539 259 D N -0.529 119.852 120.400 -0.032 0.000 2.549 259 D HA 0.523 5.147 4.640 -0.028 0.000 0.251 259 D C -0.890 175.369 176.300 -0.069 0.000 1.153 259 D CA -0.605 53.369 54.000 -0.042 0.000 0.861 259 D CB 1.284 42.057 40.800 -0.045 0.000 1.207 259 D HN -0.044 nan 8.370 nan 0.000 0.543 260 I N 3.045 123.589 120.570 -0.043 0.000 2.447 260 I HA 0.603 4.756 4.170 -0.028 0.000 0.287 260 I C -0.392 175.708 176.117 -0.028 0.000 1.023 260 I CA -0.758 60.516 61.300 -0.043 0.000 1.083 260 I CB 2.018 40.017 38.000 -0.002 0.000 1.245 260 I HN 0.463 nan 8.210 nan 0.000 0.434 261 A N 6.333 129.128 122.820 -0.041 0.000 2.330 261 A HA 0.870 5.173 4.320 -0.028 0.000 0.327 261 A C -0.841 176.744 177.584 0.003 0.000 1.155 261 A CA -0.530 51.498 52.037 -0.015 0.000 0.803 261 A CB 1.317 20.306 19.000 -0.018 0.000 1.208 261 A HN 0.429 nan 8.150 nan 0.000 0.477 262 V N 2.579 122.503 119.914 0.017 0.000 2.444 262 V HA 0.627 4.730 4.120 -0.028 0.000 0.294 262 V C 0.133 176.238 176.094 0.018 0.000 1.022 262 V CA -0.209 62.091 62.300 0.001 0.000 0.850 262 V CB 1.168 32.987 31.823 -0.006 0.000 0.992 262 V HN 1.140 nan 8.190 nan 0.000 0.426 263 S N 3.213 118.900 115.700 -0.021 0.000 2.810 263 S HA 0.827 5.280 4.470 -0.028 0.000 0.315 263 S C -1.105 173.399 174.600 -0.161 0.000 1.138 263 S CA -0.946 57.284 58.200 0.050 0.000 0.889 263 S CB 1.879 65.129 63.200 0.084 0.000 1.236 263 S HN 0.705 nan 8.310 nan 0.000 0.548 264 H N -0.604 118.473 119.070 0.013 0.000 2.572 264 H HA 0.687 5.226 4.556 -0.028 0.000 0.359 264 H C -0.770 174.542 175.328 -0.026 0.000 1.134 264 H CA -0.752 55.298 56.048 0.004 0.000 1.187 264 H CB 1.827 31.596 29.762 0.012 0.000 1.597 264 H HN 0.673 nan 8.280 nan 0.000 0.524 265 V N 0.529 120.459 119.914 0.026 0.000 2.419 265 V HA 0.834 4.937 4.120 -0.028 0.000 0.287 265 V C 0.698 176.853 176.094 0.103 0.000 1.017 265 V CA -0.143 62.094 62.300 -0.105 0.000 0.844 265 V CB 0.711 32.149 31.823 -0.641 0.000 1.011 265 V HN 1.181 nan 8.190 nan 0.000 0.429 266 G N 3.652 112.604 108.800 0.253 0.000 2.641 266 G HA2 0.232 4.175 3.960 -0.028 0.000 0.254 266 G HA3 0.232 4.175 3.960 -0.028 0.000 0.254 266 G C 0.307 175.232 174.900 0.043 0.000 1.315 266 G CA 0.328 45.511 45.100 0.138 0.000 0.907 266 G HN 2.318 nan 8.290 nan 0.000 0.572 267 A N -1.397 121.393 122.820 -0.050 0.000 2.264 267 A HA 0.695 4.998 4.320 -0.028 0.000 0.304 267 A C 0.594 178.146 177.584 -0.053 0.000 1.100 267 A CA 0.277 52.283 52.037 -0.051 0.000 0.839 267 A CB 1.200 20.142 19.000 -0.097 0.000 1.121 267 A HN 1.835 nan 8.150 nan 0.000 0.496 268 V N 2.128 122.017 119.914 -0.042 0.000 2.390 268 V HA 0.067 4.170 4.120 -0.028 0.000 0.260 268 V C 0.045 176.068 176.094 -0.117 0.000 1.043 268 V CA 0.037 62.304 62.300 -0.056 0.000 1.047 268 V CB 0.156 31.961 31.823 -0.030 0.000 1.066 268 V HN 0.478 nan 8.190 nan 0.000 0.481 269 V N 9.107 128.915 119.914 -0.177 0.000 2.387 269 V HA 0.128 4.232 4.120 -0.028 0.000 0.260 269 V C -1.069 174.911 176.094 -0.190 0.000 1.054 269 V CA -1.037 61.096 62.300 -0.279 0.000 0.967 269 V CB 0.924 32.435 31.823 -0.520 0.000 1.036 269 V HN 0.710 nan 8.190 nan 0.000 0.481 270 P HA -0.150 nan 4.420 nan 0.000 0.217 270 P C 1.484 178.773 177.300 -0.019 0.000 1.148 270 P CA 1.653 64.714 63.100 -0.064 0.000 0.828 270 P CB 0.163 31.830 31.700 -0.055 0.000 0.783 271 T N -6.662 107.888 114.554 -0.007 0.000 3.054 271 T HA 0.071 4.404 4.350 -0.028 0.000 0.255 271 T C 0.414 175.245 174.700 0.218 0.000 1.035 271 T CA -0.160 61.996 62.100 0.094 0.000 0.941 271 T CB -0.675 68.258 68.868 0.109 0.000 1.026 271 T HN 0.176 nan 8.240 nan 0.000 0.533 272 H N 0.302 119.337 119.070 -0.059 0.000 2.476 272 H HA 0.612 5.152 4.556 -0.028 0.000 0.328 272 H C -0.023 175.244 175.328 -0.102 0.000 1.073 272 H CA -1.153 54.847 56.048 -0.080 0.000 1.229 272 H CB 1.682 31.313 29.762 -0.218 0.000 1.432 272 H HN 0.418 nan 8.280 nan 0.000 0.477 273 G N 2.453 111.290 108.800 0.062 0.000 2.542 273 G HA2 0.378 4.321 3.960 -0.028 0.000 0.311 273 G HA3 0.378 4.321 3.960 -0.028 0.000 0.311 273 G C -1.077 173.871 174.900 0.080 0.000 1.298 273 G CA -0.608 44.521 45.100 0.048 0.000 0.973 273 G HN 0.355 nan 8.290 nan 0.000 0.487 274 F N 1.371 121.425 119.950 0.172 0.000 2.538 274 F HA 0.233 4.743 4.527 -0.029 0.000 0.371 274 F C 1.798 177.730 175.800 0.220 0.000 1.087 274 F CA 0.599 58.721 58.000 0.203 0.000 1.250 274 F CB 1.755 40.864 39.000 0.181 0.000 1.110 274 F HN 0.482 nan 8.300 nan 0.000 0.570 275 S N -0.193 115.774 115.700 0.445 0.000 2.549 275 S HA 0.345 4.798 4.470 -0.028 0.000 0.225 275 S C 0.293 175.101 174.600 0.346 0.000 1.039 275 S CA 0.271 58.675 58.200 0.340 0.000 0.942 275 S CB 0.431 63.783 63.200 0.254 0.000 0.881 275 S HN 0.552 nan 8.310 nan 0.000 0.503 276 S N -0.180 115.758 115.700 0.397 0.000 2.622 276 S HA 0.625 5.078 4.470 -0.028 0.000 0.275 276 S C -2.009 172.828 174.600 0.396 0.000 1.112 276 S CA -0.880 57.521 58.200 0.335 0.000 0.837 276 S CB 0.757 64.098 63.200 0.234 0.000 1.082 276 S HN 0.998 nan 8.310 nan 0.000 0.456 277 F N 0.754 120.733 119.950 0.049 0.000 2.719 277 F HA 0.877 5.387 4.527 -0.028 0.000 0.309 277 F C -1.714 174.020 175.800 -0.110 0.000 1.138 277 F CA -0.914 57.046 58.000 -0.066 0.000 0.943 277 F CB 1.004 39.889 39.000 -0.191 0.000 1.304 277 F HN 0.456 nan 8.300 nan 0.000 0.445 278 K N 1.713 122.033 120.400 -0.133 0.000 2.527 278 K HA 0.437 4.740 4.320 -0.028 0.000 0.260 278 K C -1.690 174.858 176.600 -0.087 0.000 0.937 278 K CA -0.681 55.514 56.287 -0.153 0.000 0.826 278 K CB 2.277 34.866 32.500 0.149 0.000 1.359 278 K HN 0.651 nan 8.250 nan 0.000 0.434 279 F N 1.763 121.696 119.950 -0.028 0.000 2.538 279 F HA 0.218 4.728 4.527 -0.028 0.000 0.371 279 F C 1.325 177.055 175.800 -0.116 0.000 1.087 279 F CA -0.189 57.753 58.000 -0.096 0.000 1.250 279 F CB 0.117 38.997 39.000 -0.200 0.000 1.110 279 F HN 0.229 nan 8.300 nan 0.000 0.570 280 I N 5.989 126.551 120.570 -0.013 0.000 2.587 280 I HA 0.059 4.213 4.170 -0.028 0.000 0.284 280 I C -1.905 173.929 176.117 -0.472 0.000 1.134 280 I CA -1.663 59.412 61.300 -0.375 0.000 1.410 280 I CB 0.176 38.066 38.000 -0.182 0.000 1.392 280 I HN 0.327 nan 8.210 nan 0.000 0.545 281 P HA -0.025 nan 4.420 nan 0.000 0.270 281 P C -0.272 176.909 177.300 -0.198 0.000 1.221 281 P CA 0.082 62.928 63.100 -0.424 0.000 0.788 281 P CB 0.177 31.568 31.700 -0.515 0.000 0.904 282 N N -2.174 116.475 118.700 -0.086 0.000 2.696 282 N HA -0.189 4.534 4.740 -0.028 0.000 0.249 282 N C -0.029 175.454 175.510 -0.045 0.000 1.090 282 N CA 1.138 54.167 53.050 -0.035 0.000 0.716 282 N CB -1.929 36.576 38.487 0.030 0.000 1.020 282 N HN 0.599 nan 8.380 nan 0.000 0.548 283 T N -4.731 109.772 114.554 -0.085 0.000 3.200 283 T HA 0.209 4.542 4.350 -0.028 0.000 0.284 283 T C 0.152 174.792 174.700 -0.101 0.000 1.009 283 T CA -0.073 61.983 62.100 -0.073 0.000 0.907 283 T CB 0.476 69.305 68.868 -0.066 0.000 1.120 283 T HN 0.106 nan 8.240 nan 0.000 0.534 284 D N 1.758 122.082 120.400 -0.127 0.000 3.012 284 D HA -0.138 4.485 4.640 -0.028 0.000 0.222 284 D C -0.098 176.037 176.300 -0.273 0.000 1.167 284 D CA 1.481 55.381 54.000 -0.166 0.000 0.854 284 D CB -1.597 39.132 40.800 -0.118 0.000 1.107 284 D HN 0.576 nan 8.370 nan 0.000 0.421 285 D N -1.255 118.936 120.400 -0.348 0.000 2.837 285 D HA -0.204 4.419 4.640 -0.028 0.000 0.230 285 D C 1.166 177.261 176.300 -0.341 0.000 1.152 285 D CA 0.860 54.476 54.000 -0.640 0.000 0.736 285 D CB -0.696 39.328 40.800 -1.293 0.000 1.084 285 D HN 0.415 nan 8.370 nan 0.000 0.429 286 Q N -0.803 118.914 119.800 -0.139 0.000 2.384 286 Q HA 0.324 4.647 4.340 -0.028 0.000 0.207 286 Q C 0.918 176.912 176.000 -0.010 0.000 0.904 286 Q CA 0.450 56.216 55.803 -0.061 0.000 0.933 286 Q CB 1.182 29.887 28.738 -0.055 0.000 1.077 286 Q HN 0.502 nan 8.270 nan 0.000 0.522 287 I N 0.695 121.265 120.570 -0.001 0.000 2.545 287 I HA 0.411 4.564 4.170 -0.028 0.000 0.292 287 I C -0.629 175.436 176.117 -0.086 0.000 1.040 287 I CA -0.784 60.483 61.300 -0.055 0.000 1.068 287 I CB 2.193 40.162 38.000 -0.051 0.000 1.251 287 I HN -0.180 nan 8.210 nan 0.000 0.424 288 I N 5.824 126.196 120.570 -0.330 0.000 2.474 288 I HA 0.406 4.560 4.170 -0.028 0.000 0.294 288 I C -0.535 175.262 176.117 -0.533 0.000 1.005 288 I CA -0.951 60.057 61.300 -0.485 0.000 1.113 288 I CB 2.405 39.926 38.000 -0.798 0.000 1.289 288 I HN 0.228 nan 8.210 nan 0.000 0.436 289 V N 6.072 125.851 119.914 -0.224 0.000 2.472 289 V HA 0.885 4.989 4.120 -0.028 0.000 0.290 289 V C -0.210 175.850 176.094 -0.056 0.000 1.037 289 V CA -0.025 62.194 62.300 -0.135 0.000 0.908 289 V CB 1.356 33.181 31.823 0.003 0.000 0.985 289 V HN 0.862 nan 8.190 nan 0.000 0.454 290 A N 6.498 129.357 122.820 0.066 0.000 2.515 290 A HA 0.888 5.191 4.320 -0.028 0.000 0.296 290 A C -1.443 176.378 177.584 0.396 0.000 1.094 290 A CA -0.785 51.425 52.037 0.289 0.000 0.718 290 A CB 1.681 20.951 19.000 0.451 0.000 1.307 290 A HN 0.842 nan 8.150 nan 0.000 0.408 291 L N 0.781 122.274 121.223 0.450 0.000 2.342 291 L HA 0.595 4.918 4.340 -0.028 0.000 0.271 291 L C -0.194 176.933 176.870 0.429 0.000 1.008 291 L CA -0.667 54.408 54.840 0.391 0.000 0.818 291 L CB 2.085 44.326 42.059 0.304 0.000 1.296 291 L HN 0.670 nan 8.230 nan 0.000 0.427 292 K N 1.289 121.874 120.400 0.309 0.000 2.316 292 K HA 0.550 4.853 4.320 -0.028 0.000 0.251 292 K C -0.974 175.758 176.600 0.220 0.000 0.934 292 K CA -0.580 55.816 56.287 0.183 0.000 0.802 292 K CB 2.528 35.040 32.500 0.020 0.000 1.171 292 K HN 0.709 nan 8.250 nan 0.000 0.426 293 S N 0.811 116.602 115.700 0.153 0.000 2.537 293 S HA 0.392 4.846 4.470 -0.028 0.000 0.301 293 S C -0.677 173.969 174.600 0.076 0.000 1.092 293 S CA -0.895 57.368 58.200 0.105 0.000 1.048 293 S CB 2.180 65.429 63.200 0.082 0.000 1.053 293 S HN 0.645 nan 8.310 nan 0.000 0.501 294 E N 0.307 120.540 120.200 0.054 0.000 2.187 294 E HA 0.355 4.688 4.350 -0.028 0.000 0.268 294 E C -1.362 175.270 176.600 0.052 0.000 0.896 294 E CA -0.333 56.109 56.400 0.070 0.000 0.766 294 E CB 1.379 31.131 29.700 0.087 0.000 1.142 294 E HN 0.800 nan 8.360 nan 0.000 0.408 295 E N 4.154 124.391 120.200 0.062 0.000 3.132 295 E HA 0.118 4.451 4.350 -0.028 0.000 0.241 295 E C -1.672 174.957 176.600 0.049 0.000 1.196 295 E CA -0.338 56.088 56.400 0.043 0.000 0.869 295 E CB 0.637 30.356 29.700 0.032 0.000 1.387 295 E HN 0.308 nan 8.360 nan 0.000 0.393 296 D N 2.020 122.452 120.400 0.053 0.000 2.477 296 D HA 0.049 4.672 4.640 -0.028 0.000 0.239 296 D C -0.290 176.031 176.300 0.035 0.000 1.102 296 D CA -0.234 53.796 54.000 0.049 0.000 0.901 296 D CB 0.498 41.339 40.800 0.067 0.000 1.026 296 D HN 0.345 nan 8.370 nan 0.000 0.515 297 S N 2.135 117.850 115.700 0.025 0.000 3.378 297 S HA -0.156 4.298 4.470 -0.028 0.000 0.365 297 S C 1.277 175.888 174.600 0.019 0.000 0.951 297 S CA 1.081 59.291 58.200 0.018 0.000 1.274 297 S CB -1.972 61.237 63.200 0.014 0.000 0.915 297 S HN 1.353 nan 8.310 nan 0.000 0.513 298 G N 0.733 109.544 108.800 0.019 0.000 2.313 298 G HA2 -0.268 3.675 3.960 -0.028 0.000 0.215 298 G HA3 -0.268 3.675 3.960 -0.028 0.000 0.215 298 G C 0.083 174.995 174.900 0.019 0.000 1.023 298 G CA -0.119 44.990 45.100 0.016 0.000 0.626 298 G HN 0.894 nan 8.290 nan 0.000 0.503 299 R N 0.751 121.268 120.500 0.028 0.000 2.343 299 R HA 0.487 4.810 4.340 -0.028 0.000 0.326 299 R C -0.412 175.906 176.300 0.030 0.000 1.055 299 R CA 0.118 56.240 56.100 0.037 0.000 0.961 299 R CB 1.147 31.482 30.300 0.058 0.000 0.978 299 R HN 0.133 nan 8.270 nan 0.000 0.443 300 V N 2.899 122.817 119.914 0.007 0.000 2.378 300 V HA 0.754 4.857 4.120 -0.028 0.000 0.288 300 V C -0.179 175.883 176.094 -0.052 0.000 1.016 300 V CA -0.551 61.738 62.300 -0.019 0.000 0.840 300 V CB 1.398 33.197 31.823 -0.039 0.000 0.994 300 V HN 0.915 nan 8.190 nan 0.000 0.431 301 A N 3.787 126.563 122.820 -0.074 0.000 2.609 301 A HA 0.945 5.249 4.320 -0.028 0.000 0.291 301 A C -0.755 176.654 177.584 -0.293 0.000 1.096 301 A CA -0.574 51.338 52.037 -0.209 0.000 0.684 301 A CB 2.262 21.118 19.000 -0.240 0.000 1.282 301 A HN 0.594 nan 8.150 nan 0.000 0.412 302 S N -0.720 114.689 115.700 -0.485 0.000 2.541 302 S HA 0.779 5.232 4.470 -0.028 0.000 0.280 302 S C -1.800 172.457 174.600 -0.571 0.000 1.112 302 S CA -0.198 57.825 58.200 -0.295 0.000 0.925 302 S CB 0.962 64.198 63.200 0.059 0.000 1.067 302 S HN 0.494 nan 8.310 nan 0.000 0.479 303 Y N 1.130 121.468 120.300 0.062 0.000 2.512 303 Y HA 0.680 5.213 4.550 -0.028 0.000 0.348 303 Y C -0.233 175.774 175.900 0.178 0.000 0.990 303 Y CA -0.831 57.331 58.100 0.103 0.000 1.033 303 Y CB 1.304 39.804 38.460 0.067 0.000 1.259 303 Y HN 0.582 nan 8.280 nan 0.000 0.461 304 I N 4.827 125.611 120.570 0.357 0.000 2.693 304 I HA 0.680 4.833 4.170 -0.028 0.000 0.303 304 I C -0.880 175.453 176.117 0.360 0.000 1.025 304 I CA -0.919 60.585 61.300 0.340 0.000 1.086 304 I CB 1.432 39.637 38.000 0.342 0.000 1.268 304 I HN 0.822 nan 8.210 nan 0.000 0.440 305 M N 5.454 125.264 119.600 0.350 0.000 2.833 305 M HA 0.831 5.294 4.480 -0.028 0.000 0.270 305 M C -2.210 174.235 176.300 0.242 0.000 1.209 305 M CA -0.736 54.805 55.300 0.402 0.000 0.826 305 M CB 1.954 34.934 32.600 0.634 0.000 1.657 305 M HN 0.568 nan 8.290 nan 0.000 0.492 306 A N 1.786 124.721 122.820 0.191 0.000 2.486 306 A HA 0.953 5.256 4.320 -0.028 0.000 0.300 306 A C -1.668 175.812 177.584 -0.173 0.000 1.048 306 A CA -0.574 51.395 52.037 -0.114 0.000 0.696 306 A CB 1.420 20.399 19.000 -0.034 0.000 1.278 306 A HN 1.241 nan 8.150 nan 0.000 0.405 307 F N -0.885 118.907 119.950 -0.264 0.000 2.668 307 F HA 0.775 5.285 4.527 -0.029 0.000 0.309 307 F C 0.152 175.828 175.800 -0.206 0.000 1.117 307 F CA -0.439 57.327 58.000 -0.391 0.000 0.951 307 F CB 0.756 39.164 39.000 -0.987 0.000 1.323 307 F HN 0.666 nan 8.300 nan 0.000 0.451 308 T N -0.698 113.912 114.554 0.093 0.000 2.788 308 T HA 0.377 4.710 4.350 -0.028 0.000 0.287 308 T C 0.969 175.766 174.700 0.163 0.000 1.007 308 T CA -0.706 61.438 62.100 0.073 0.000 1.005 308 T CB 0.935 69.842 68.868 0.065 0.000 1.012 308 T HN 0.778 nan 8.240 nan 0.000 0.530 309 L N 0.056 121.344 121.223 0.108 0.000 2.191 309 L HA -0.028 4.295 4.340 -0.028 0.000 0.212 309 L C 1.691 178.626 176.870 0.108 0.000 1.103 309 L CA 1.122 56.036 54.840 0.124 0.000 0.769 309 L CB -0.605 41.514 42.059 0.099 0.000 0.908 309 L HN 0.647 nan 8.230 nan 0.000 0.438 310 D N 0.018 120.473 120.400 0.091 0.000 2.349 310 D HA 0.085 4.708 4.640 -0.028 0.000 0.224 310 D C 1.583 177.933 176.300 0.082 0.000 1.029 310 D CA 0.968 55.015 54.000 0.079 0.000 0.879 310 D CB 0.371 41.211 40.800 0.067 0.000 0.906 310 D HN 0.349 nan 8.370 nan 0.000 0.528 311 G N 0.906 109.755 108.800 0.082 0.000 2.176 311 G HA2 -0.317 3.626 3.960 -0.028 0.000 0.232 311 G HA3 -0.317 3.626 3.960 -0.028 0.000 0.232 311 G C 0.432 175.430 174.900 0.163 0.000 0.986 311 G CA -0.239 44.899 45.100 0.063 0.000 0.643 311 G HN 0.399 nan 8.290 nan 0.000 0.522 312 R N 0.189 120.783 120.500 0.156 0.000 2.248 312 R HA 0.559 4.882 4.340 -0.028 0.000 0.328 312 R C -0.317 176.127 176.300 0.240 0.000 1.067 312 R CA -0.530 55.696 56.100 0.208 0.000 0.924 312 R CB -0.102 30.281 30.300 0.140 0.000 1.013 312 R HN 0.059 nan 8.270 nan 0.000 0.454 313 F N 4.813 124.861 119.950 0.163 0.000 2.412 313 F HA 0.139 4.649 4.527 -0.028 0.000 0.348 313 F C 1.128 177.019 175.800 0.151 0.000 1.102 313 F CA -0.336 57.789 58.000 0.209 0.000 1.196 313 F CB 1.121 40.230 39.000 0.183 0.000 1.144 313 F HN 0.433 nan 8.300 nan 0.000 0.541 314 L N 3.385 124.757 121.223 0.248 0.000 2.701 314 L HA 0.288 4.611 4.340 -0.028 0.000 0.238 314 L C -0.764 176.214 176.870 0.180 0.000 1.106 314 L CA 0.082 55.023 54.840 0.170 0.000 0.898 314 L CB 0.576 42.695 42.059 0.100 0.000 1.188 314 L HN 0.383 nan 8.230 nan 0.000 0.508 315 L N 2.016 123.387 121.223 0.246 0.000 2.491 315 L HA 0.587 4.910 4.340 -0.028 0.000 0.267 315 L C -2.663 174.432 176.870 0.374 0.000 0.971 315 L CA -1.678 53.310 54.840 0.247 0.000 0.857 315 L CB 1.812 43.988 42.059 0.195 0.000 1.226 315 L HN -0.271 nan 8.230 nan 0.000 0.408 316 P HA 0.037 nan 4.420 nan 0.000 0.272 316 P C -0.594 176.874 177.300 0.280 0.000 1.240 316 P CA -0.269 62.991 63.100 0.267 0.000 0.791 316 P CB 0.561 32.328 31.700 0.112 0.000 0.978 317 E N 0.105 120.438 120.200 0.222 0.000 2.729 317 E HA 0.012 4.345 4.350 -0.028 0.000 0.246 317 E C -0.664 176.092 176.600 0.259 0.000 0.984 317 E CA 0.745 57.291 56.400 0.242 0.000 0.951 317 E CB -0.182 29.579 29.700 0.103 0.000 0.914 317 E HN 0.276 nan 8.360 nan 0.000 0.509 318 T N 5.629 120.386 114.554 0.339 0.000 2.881 318 T HA 0.161 4.494 4.350 -0.028 0.000 0.291 318 T C -0.482 174.414 174.700 0.326 0.000 0.990 318 T CA -0.733 61.551 62.100 0.307 0.000 0.976 318 T CB 1.134 70.160 68.868 0.262 0.000 0.970 318 T HN 0.386 nan 8.240 nan 0.000 0.438 319 K N 3.285 123.847 120.400 0.269 0.000 2.451 319 K HA 0.176 4.479 4.320 -0.028 0.000 0.280 319 K C 0.927 177.498 176.600 -0.048 0.000 1.020 319 K CA 0.035 56.305 56.287 -0.029 0.000 1.008 319 K CB 0.189 32.648 32.500 -0.068 0.000 0.917 319 K HN 0.709 nan 8.250 nan 0.000 0.478 320 I N 0.369 120.848 120.570 -0.152 0.000 4.082 320 I HA 0.420 4.573 4.170 -0.028 0.000 0.337 320 I C 0.480 176.471 176.117 -0.211 0.000 1.352 320 I CA -0.451 60.728 61.300 -0.201 0.000 1.097 320 I CB 0.970 38.798 38.000 -0.287 0.000 1.048 320 I HN 0.611 nan 8.210 nan 0.000 0.393 321 G N -0.054 108.674 108.800 -0.120 0.000 2.338 321 G HA2 0.290 4.233 3.960 -0.028 0.000 0.295 321 G HA3 0.290 4.233 3.960 -0.028 0.000 0.295 321 G C -0.767 174.079 174.900 -0.090 0.000 1.461 321 G CA -0.315 44.776 45.100 -0.015 0.000 0.817 321 G HN -0.189 nan 8.290 nan 0.000 0.556 322 S N -0.389 115.275 115.700 -0.059 0.000 2.588 322 S HA 0.456 4.910 4.470 -0.028 0.000 0.245 322 S C 0.395 174.937 174.600 -0.096 0.000 1.021 322 S CA 0.262 58.417 58.200 -0.075 0.000 1.006 322 S CB -0.238 62.942 63.200 -0.033 0.000 0.830 322 S HN 1.435 nan 8.310 nan 0.000 0.468 323 V N -1.761 118.045 119.914 -0.180 0.000 3.126 323 V HA 0.610 4.713 4.120 -0.028 0.000 0.314 323 V C -0.805 175.058 176.094 -0.386 0.000 1.138 323 V CA -1.466 60.666 62.300 -0.280 0.000 1.034 323 V CB 1.396 33.024 31.823 -0.326 0.000 1.075 323 V HN -0.014 nan 8.190 nan 0.000 0.442 324 K N 1.764 121.965 120.400 -0.330 0.000 2.315 324 K HA 0.362 4.665 4.320 -0.028 0.000 0.291 324 K C -1.497 174.866 176.600 -0.396 0.000 1.074 324 K CA 0.028 56.163 56.287 -0.254 0.000 0.936 324 K CB 0.138 32.558 32.500 -0.134 0.000 1.049 324 K HN 0.621 nan 8.250 nan 0.000 0.471 325 Y N 1.670 121.946 120.300 -0.041 0.000 2.336 325 Y HA 0.050 4.583 4.550 -0.028 0.000 0.335 325 Y C 1.117 177.038 175.900 0.036 0.000 1.046 325 Y CA -0.122 57.968 58.100 -0.018 0.000 1.198 325 Y CB 0.995 39.445 38.460 -0.017 0.000 1.182 325 Y HN 0.601 nan 8.280 nan 0.000 0.502 326 E N 1.615 121.933 120.200 0.197 0.000 2.641 326 E HA 0.265 4.598 4.350 -0.028 0.000 0.224 326 E C 0.283 176.994 176.600 0.184 0.000 0.951 326 E CA -0.158 56.343 56.400 0.168 0.000 1.102 326 E CB 1.132 30.896 29.700 0.106 0.000 1.091 326 E HN 0.761 nan 8.360 nan 0.000 0.507 327 G N 1.372 110.281 108.800 0.181 0.000 2.719 327 G HA2 0.608 4.551 3.960 -0.028 0.000 0.298 327 G HA3 0.608 4.551 3.960 -0.028 0.000 0.298 327 G C -1.703 173.269 174.900 0.121 0.000 1.411 327 G CA -0.508 44.685 45.100 0.154 0.000 0.991 327 G HN 0.053 nan 8.290 nan 0.000 0.509 328 I N 0.311 120.931 120.570 0.084 0.000 2.608 328 I HA 0.865 5.018 4.170 -0.028 0.000 0.295 328 I C -1.096 175.005 176.117 -0.026 0.000 1.049 328 I CA -0.738 60.567 61.300 0.008 0.000 1.063 328 I CB 2.459 40.449 38.000 -0.017 0.000 1.248 328 I HN 0.552 nan 8.210 nan 0.000 0.424 329 E N 4.590 124.738 120.200 -0.087 0.000 2.412 329 E HA 0.425 4.758 4.350 -0.028 0.000 0.279 329 E C -1.915 174.562 176.600 -0.205 0.000 0.984 329 E CA -0.555 55.819 56.400 -0.044 0.000 0.788 329 E CB 1.245 31.014 29.700 0.115 0.000 1.277 329 E HN 0.346 nan 8.360 nan 0.000 0.455 330 F N 3.516 123.493 119.950 0.045 0.000 2.413 330 F HA 0.355 4.865 4.527 -0.028 0.000 0.359 330 F C 0.653 176.401 175.800 -0.088 0.000 1.122 330 F CA -0.359 57.601 58.000 -0.067 0.000 1.160 330 F CB 0.102 38.979 39.000 -0.204 0.000 1.146 330 F HN 0.347 nan 8.300 nan 0.000 0.514 331 I N 0.000 120.607 120.570 0.062 0.000 2.984 331 I HA 0.000 4.153 4.170 -0.028 0.000 0.288 331 I CA 0.000 61.313 61.300 0.021 0.000 1.566 331 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 331 I HN 0.000 nan 8.210 nan 0.000 0.494