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 2dcj_1_B DATA FIRST_RESID 1 DATA SEQUENCE AITSNEIGTH DGYDYEFWKD SGGSGSMTLN SGGTFSAQWS NVNNILFRKG DATA SEQUENCE KKFDETQTHQ QIGNMSINYG ATYNPNGNSY LTVYGWTVDP LVEFYIVDSW DATA SEQUENCE GTWRPPGGTP KGTINVDGGT YQIYETTRYN QPSIKGTATF QQYWSVRTSK DATA SEQUENCE RTSGTISVSE HFRAWESLGM NMGNMYEVAL TVEGYQSSGS ANVYSNTLTI DATA SEQUENCE GGQSXXXQAT RVEAESMTKG GPYTSNITSP FNGVALYANG DNVSFNHSFT DATA SEQUENCE KANSSFSLRG ASNNSNMARV DLRIGGQNRG TFYFGDQYPA VYTINNINHG DATA SEQUENCE IGNQLVELIV TADDGTWDAY LDYLEIR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.025 19.000 0.041 0.000 0.831 2 I N 1.902 122.467 120.570 -0.009 0.000 2.371 2 I HA 0.398 4.568 4.170 0.000 0.000 0.290 2 I C 1.256 177.221 176.117 -0.253 0.000 1.028 2 I CA 0.467 61.695 61.300 -0.121 0.000 1.345 2 I CB 1.712 39.673 38.000 -0.066 0.000 1.407 2 I HN 0.843 nan 8.210 nan 0.000 0.501 3 T N -0.616 113.688 114.554 -0.416 0.000 3.087 3 T HA 0.290 4.640 4.350 0.000 0.000 0.283 3 T C 0.364 174.726 174.700 -0.564 0.000 0.956 3 T CA -0.284 61.597 62.100 -0.364 0.000 0.894 3 T CB 0.276 69.100 68.868 -0.074 0.000 1.160 3 T HN 0.393 nan 8.240 nan 0.000 0.532 4 S N 1.452 116.670 115.700 -0.804 0.000 2.627 4 S HA 0.558 5.028 4.470 0.000 0.000 0.283 4 S C -0.900 173.396 174.600 -0.508 0.000 1.127 4 S CA -0.841 57.065 58.200 -0.489 0.000 0.863 4 S CB 1.269 64.345 63.200 -0.207 0.000 1.121 4 S HN 0.311 nan 8.310 nan 0.000 0.479 5 N N 2.813 121.467 118.700 -0.077 0.000 2.357 5 N HA 0.131 4.871 4.740 0.000 0.000 0.257 5 N C -0.186 175.380 175.510 0.094 0.000 1.250 5 N CA 0.670 53.817 53.050 0.160 0.000 0.862 5 N CB 0.115 38.676 38.487 0.124 0.000 1.066 5 N HN 0.662 nan 8.380 nan 0.000 0.468 6 E N 1.302 121.609 120.200 0.179 0.000 2.378 6 E HA 0.449 4.799 4.350 0.000 0.000 0.283 6 E C -1.337 175.326 176.600 0.104 0.000 0.979 6 E CA -0.644 55.833 56.400 0.128 0.000 0.795 6 E CB 1.302 31.091 29.700 0.148 0.000 1.221 6 E HN 0.536 nan 8.360 nan 0.000 0.428 7 I N 0.170 120.711 120.570 -0.048 0.000 2.785 7 I HA 1.006 5.176 4.170 0.000 0.000 0.302 7 I C 0.177 175.991 176.117 -0.505 0.000 1.069 7 I CA -0.666 60.466 61.300 -0.280 0.000 1.045 7 I CB 2.237 40.136 38.000 -0.167 0.000 1.236 7 I HN 0.617 nan 8.210 nan 0.000 0.429 8 G N 1.857 110.077 108.800 -0.966 0.000 2.428 8 G HA2 0.549 4.509 3.960 0.000 0.000 0.305 8 G HA3 0.549 4.509 3.960 0.000 0.000 0.305 8 G C -1.618 172.986 174.900 -0.492 0.000 1.260 8 G CA -0.545 44.167 45.100 -0.646 0.000 0.853 8 G HN 0.636 nan 8.290 nan 0.000 0.480 9 T N 0.601 115.169 114.554 0.024 0.000 2.881 9 T HA 0.564 4.915 4.350 0.000 0.000 0.291 9 T C -1.522 173.400 174.700 0.370 0.000 0.990 9 T CA -0.407 61.806 62.100 0.188 0.000 0.976 9 T CB 1.105 70.002 68.868 0.048 0.000 0.970 9 T HN 0.669 nan 8.240 nan 0.000 0.438 10 H N 3.029 122.320 119.070 0.368 0.000 2.823 10 H HA 0.290 4.846 4.556 0.000 0.000 0.332 10 H C -0.336 175.115 175.328 0.205 0.000 0.980 10 H CA -0.418 55.773 56.048 0.239 0.000 1.286 10 H CB 0.931 30.734 29.762 0.069 0.000 1.541 10 H HN 0.682 nan 8.280 nan 0.000 0.521 11 D N 3.809 124.285 120.400 0.126 0.000 2.701 11 D HA -0.186 4.454 4.640 0.000 0.000 0.235 11 D C 1.273 177.743 176.300 0.283 0.000 1.155 11 D CA 2.352 56.478 54.000 0.209 0.000 0.649 11 D CB -1.174 39.819 40.800 0.323 0.000 1.050 11 D HN 1.139 nan 8.370 nan 0.000 0.425 12 G N -1.629 107.286 108.800 0.192 0.000 2.225 12 G HA2 -0.356 3.604 3.960 0.000 0.000 0.254 12 G HA3 -0.356 3.604 3.960 0.000 0.000 0.254 12 G C 0.105 175.023 174.900 0.030 0.000 0.988 12 G CA 0.298 45.456 45.100 0.097 0.000 0.625 12 G HN 0.458 nan 8.290 nan 0.000 0.527 13 Y N 1.997 122.377 120.300 0.134 0.000 2.330 13 Y HA 0.483 5.033 4.550 0.000 0.000 0.336 13 Y C 0.069 176.051 175.900 0.138 0.000 1.036 13 Y CA -1.070 57.103 58.100 0.122 0.000 1.125 13 Y CB 1.192 39.744 38.460 0.154 0.000 1.194 13 Y HN 0.030 nan 8.280 nan 0.000 0.469 14 D N 4.021 124.484 120.400 0.105 0.000 2.358 14 D HA 0.022 4.662 4.640 0.000 0.000 0.258 14 D C -0.543 175.828 176.300 0.119 0.000 1.223 14 D CA 0.405 54.423 54.000 0.030 0.000 0.886 14 D CB 0.055 40.783 40.800 -0.119 0.000 1.120 14 D HN 0.477 nan 8.370 nan 0.000 0.482 15 Y N -0.446 119.894 120.300 0.066 0.000 2.496 15 Y HA 0.694 5.244 4.550 0.000 0.000 0.331 15 Y C -0.272 175.655 175.900 0.045 0.000 1.140 15 Y CA -1.232 56.889 58.100 0.035 0.000 1.166 15 Y CB 1.502 39.977 38.460 0.024 0.000 1.249 15 Y HN 0.238 nan 8.280 nan 0.000 0.479 16 E N 2.786 123.089 120.200 0.171 0.000 2.354 16 E HA 0.345 4.695 4.350 0.000 0.000 0.283 16 E C -2.444 174.313 176.600 0.261 0.000 0.938 16 E CA -0.778 55.717 56.400 0.158 0.000 0.777 16 E CB 1.824 31.576 29.700 0.086 0.000 1.222 16 E HN 0.732 nan 8.360 nan 0.000 0.423 17 F N 6.010 126.051 119.950 0.152 0.000 2.426 17 F HA 0.596 5.123 4.527 0.000 0.000 0.348 17 F C -1.514 174.352 175.800 0.109 0.000 1.124 17 F CA -0.438 57.614 58.000 0.088 0.000 1.008 17 F CB 0.926 40.010 39.000 0.140 0.000 1.139 17 F HN 0.488 nan 8.300 nan 0.000 0.452 18 W N 9.680 130.852 121.300 -0.212 0.000 3.042 18 W HA 0.442 5.102 4.660 0.000 0.000 0.337 18 W C -2.084 174.227 176.519 -0.347 0.000 1.086 18 W CA -0.898 56.374 57.345 -0.123 0.000 1.236 18 W CB 2.098 31.504 29.460 -0.090 0.000 1.381 18 W HN 0.707 nan 8.180 nan 0.000 0.472 19 K N 3.153 122.864 120.400 -1.148 0.000 2.512 19 K HA 0.486 4.806 4.320 0.000 0.000 0.263 19 K C -0.756 175.165 176.600 -1.131 0.000 0.966 19 K CA -0.639 55.068 56.287 -0.967 0.000 0.851 19 K CB 2.281 34.480 32.500 -0.502 0.000 1.395 19 K HN 0.290 nan 8.250 nan 0.000 0.440 20 D N 0.516 120.597 120.400 -0.533 0.000 2.478 20 D HA 0.169 4.809 4.640 0.000 0.000 0.269 20 D C -0.343 175.848 176.300 -0.182 0.000 1.232 20 D CA -0.505 53.330 54.000 -0.276 0.000 1.059 20 D CB 0.399 41.199 40.800 -0.000 0.000 1.104 20 D HN 0.438 nan 8.370 nan 0.000 0.566 21 S N -1.682 113.963 115.700 -0.091 0.000 2.585 21 S HA 0.570 5.040 4.470 0.000 0.000 0.273 21 S C 0.439 175.018 174.600 -0.036 0.000 1.339 21 S CA 0.313 58.478 58.200 -0.058 0.000 1.028 21 S CB 0.293 63.477 63.200 -0.028 0.000 0.906 21 S HN 0.989 nan 8.310 nan 0.000 0.528 22 G N 0.470 109.257 108.800 -0.022 0.000 3.069 22 G HA2 0.475 4.435 3.960 0.000 0.000 0.686 22 G HA3 0.475 4.435 3.960 0.000 0.000 0.686 22 G C 0.137 175.041 174.900 0.007 0.000 1.161 22 G CA -0.474 44.621 45.100 -0.008 0.000 0.804 22 G HN 1.629 nan 8.290 nan 0.000 0.608 23 G N 0.371 109.185 108.800 0.024 0.000 2.601 23 G HA2 0.402 4.362 3.960 0.000 0.000 0.252 23 G HA3 0.402 4.362 3.960 0.000 0.000 0.252 23 G C 0.528 175.474 174.900 0.076 0.000 1.294 23 G CA 1.119 46.251 45.100 0.053 0.000 0.912 23 G HN 3.004 nan 8.290 nan 0.000 0.574 24 S N -1.639 114.136 115.700 0.125 0.000 2.596 24 S HA 0.939 5.409 4.470 0.000 0.000 0.270 24 S C -0.185 174.577 174.600 0.271 0.000 1.155 24 S CA 0.527 58.828 58.200 0.168 0.000 0.827 24 S CB 1.781 65.061 63.200 0.134 0.000 1.130 24 S HN 2.629 nan 8.310 nan 0.000 0.467 25 G N -0.349 108.677 108.800 0.377 0.000 2.690 25 G HA2 0.692 4.652 3.960 0.000 0.000 0.293 25 G HA3 0.692 4.652 3.960 0.000 0.000 0.293 25 G C -1.552 173.733 174.900 0.642 0.000 1.399 25 G CA -0.636 44.800 45.100 0.559 0.000 0.890 25 G HN 1.059 nan 8.290 nan 0.000 0.485 26 S N 0.033 116.110 115.700 0.627 0.000 2.575 26 S HA 0.700 5.170 4.470 0.000 0.000 0.278 26 S C -0.861 173.969 174.600 0.383 0.000 1.139 26 S CA -0.594 57.871 58.200 0.442 0.000 0.954 26 S CB 1.213 64.546 63.200 0.221 0.000 1.054 26 S HN 0.709 nan 8.310 nan 0.000 0.483 27 M N 3.911 123.747 119.600 0.394 0.000 2.326 27 M HA 0.491 4.971 4.480 0.000 0.000 0.306 27 M C -1.384 174.996 176.300 0.133 0.000 1.054 27 M CA -0.172 55.287 55.300 0.265 0.000 0.922 27 M CB 1.985 34.892 32.600 0.513 0.000 1.632 27 M HN 0.595 nan 8.290 nan 0.000 0.436 28 T N 5.621 120.227 114.554 0.087 0.000 2.792 28 T HA 0.531 4.881 4.350 0.000 0.000 0.280 28 T C -0.522 174.176 174.700 -0.003 0.000 0.990 28 T CA -0.542 61.577 62.100 0.031 0.000 0.960 28 T CB 0.858 69.746 68.868 0.033 0.000 0.939 28 T HN 0.561 nan 8.240 nan 0.000 0.439 29 L N 4.488 125.631 121.223 -0.135 0.000 2.276 29 L HA 0.507 4.847 4.340 0.000 0.000 0.286 29 L C 0.486 177.158 176.870 -0.330 0.000 1.061 29 L CA -0.782 53.836 54.840 -0.369 0.000 0.807 29 L CB 0.506 42.081 42.059 -0.807 0.000 1.177 29 L HN 0.541 nan 8.230 nan 0.000 0.429 30 N N 0.755 119.311 118.700 -0.240 0.000 3.002 30 N HA 0.422 5.162 4.740 0.000 0.000 0.331 30 N C -0.657 174.825 175.510 -0.046 0.000 1.384 30 N CA -0.698 52.302 53.050 -0.084 0.000 0.780 30 N CB 1.359 39.834 38.487 -0.019 0.000 1.492 30 N HN 0.402 nan 8.380 nan 0.000 0.608 31 S N -0.706 115.025 115.700 0.052 0.000 2.603 31 S HA 0.516 4.986 4.470 0.000 0.000 0.268 31 S C 1.045 175.676 174.600 0.052 0.000 1.317 31 S CA 0.257 58.525 58.200 0.113 0.000 1.012 31 S CB 0.479 63.739 63.200 0.100 0.000 0.926 31 S HN 0.828 nan 8.310 nan 0.000 0.539 32 G N 1.805 110.665 108.800 0.101 0.000 2.596 32 G HA2 -0.257 3.703 3.960 0.000 0.000 0.295 32 G HA3 -0.257 3.703 3.960 0.000 0.000 0.295 32 G C 0.855 175.581 174.900 -0.290 0.000 1.240 32 G CA 0.097 45.220 45.100 0.038 0.000 0.985 32 G HN 1.289 nan 8.290 nan 0.000 0.555 33 G N 0.370 108.669 108.800 -0.835 0.000 2.920 33 G HA2 0.443 4.403 3.960 0.000 0.000 0.208 33 G HA3 0.443 4.403 3.960 0.000 0.000 0.208 33 G C 0.957 175.672 174.900 -0.308 0.000 1.159 33 G CA 1.824 46.210 45.100 -1.190 0.000 0.784 33 G HN 1.710 nan 8.290 nan 0.000 0.535 34 T N -0.825 113.628 114.554 -0.168 0.000 2.899 34 T HA 0.668 5.018 4.350 0.000 0.000 0.284 34 T C -0.441 174.304 174.700 0.075 0.000 1.004 34 T CA -0.731 61.321 62.100 -0.079 0.000 1.043 34 T CB 1.455 70.275 68.868 -0.079 0.000 1.013 34 T HN 0.674 nan 8.240 nan 0.000 0.518 35 F N -1.450 118.438 119.950 -0.102 0.000 2.746 35 F HA 0.633 5.160 4.527 0.000 0.000 0.311 35 F C -0.747 175.020 175.800 -0.055 0.000 1.135 35 F CA -1.109 56.833 58.000 -0.098 0.000 0.954 35 F CB 0.633 39.579 39.000 -0.090 0.000 1.276 35 F HN 0.850 nan 8.300 nan 0.000 0.440 36 S N 1.514 117.278 115.700 0.107 0.000 2.704 36 S HA 1.024 5.494 4.470 0.000 0.000 0.305 36 S C -0.767 173.889 174.600 0.093 0.000 1.107 36 S CA -0.309 57.908 58.200 0.027 0.000 0.993 36 S CB 1.820 65.024 63.200 0.007 0.000 1.110 36 S HN 1.949 nan 8.310 nan 0.000 0.534 37 A N 0.231 123.028 122.820 -0.038 0.000 2.594 37 A HA 0.807 5.127 4.320 0.000 0.000 0.295 37 A C -1.276 176.258 177.584 -0.082 0.000 1.071 37 A CA -0.668 51.181 52.037 -0.314 0.000 0.685 37 A CB 1.769 20.196 19.000 -0.956 0.000 1.285 37 A HN 0.948 nan 8.150 nan 0.000 0.405 38 Q N 0.063 119.858 119.800 -0.008 0.000 2.353 38 Q HA 0.623 4.963 4.340 0.000 0.000 0.275 38 Q C -2.135 174.140 176.000 0.459 0.000 1.029 38 Q CA -0.559 55.343 55.803 0.165 0.000 0.848 38 Q CB 1.942 30.720 28.738 0.068 0.000 1.390 38 Q HN 1.239 nan 8.270 nan 0.000 0.401 39 W N 1.435 122.819 121.300 0.140 0.000 3.217 39 W HA 0.817 5.477 4.660 0.000 0.000 0.323 39 W C -1.896 174.681 176.519 0.098 0.000 1.216 39 W CA -0.758 56.698 57.345 0.184 0.000 1.194 39 W CB 1.078 30.703 29.460 0.275 0.000 1.397 39 W HN 0.531 nan 8.180 nan 0.000 0.537 40 S N 1.352 117.177 115.700 0.209 0.000 2.547 40 S HA 0.383 4.853 4.470 0.000 0.000 0.281 40 S C -0.659 174.015 174.600 0.124 0.000 1.118 40 S CA -1.210 57.035 58.200 0.076 0.000 0.947 40 S CB 1.298 64.512 63.200 0.023 0.000 1.053 40 S HN 0.787 nan 8.310 nan 0.000 0.482 41 N N 0.051 118.802 118.700 0.084 0.000 2.699 41 N HA -0.172 4.568 4.740 0.000 0.000 0.256 41 N C 0.127 175.678 175.510 0.069 0.000 0.993 41 N CA 0.590 53.675 53.050 0.058 0.000 0.759 41 N CB -1.260 37.241 38.487 0.024 0.000 0.906 41 N HN 0.734 nan 8.380 nan 0.000 0.541 42 V N -3.007 116.981 119.914 0.123 0.000 3.170 42 V HA 0.328 4.448 4.120 0.000 0.000 0.309 42 V C 1.230 177.315 176.094 -0.016 0.000 1.071 42 V CA -0.455 61.885 62.300 0.066 0.000 1.063 42 V CB 1.545 33.418 31.823 0.084 0.000 1.123 42 V HN 0.148 nan 8.190 nan 0.000 0.464 43 N N 1.392 120.068 118.700 -0.041 0.000 2.187 43 N HA 0.024 4.764 4.740 0.000 0.000 0.190 43 N C 0.325 175.824 175.510 -0.018 0.000 1.052 43 N CA 1.210 54.216 53.050 -0.073 0.000 0.863 43 N CB -0.109 38.365 38.487 -0.022 0.000 1.041 43 N HN 0.873 nan 8.380 nan 0.000 0.447 44 N N -0.000 118.723 118.700 0.038 0.000 2.310 44 N HA 0.399 5.139 4.740 0.000 0.000 0.292 44 N C -1.865 173.591 175.510 -0.090 0.000 1.049 44 N CA -0.272 52.829 53.050 0.086 0.000 0.849 44 N CB 2.102 40.735 38.487 0.243 0.000 1.532 44 N HN 0.045 nan 8.380 nan 0.000 0.479 45 I N 3.252 123.683 120.570 -0.232 0.000 2.619 45 I HA 0.454 4.624 4.170 0.000 0.000 0.292 45 I C -1.853 173.917 176.117 -0.579 0.000 1.100 45 I CA -0.703 60.288 61.300 -0.516 0.000 1.043 45 I CB 1.617 39.200 38.000 -0.695 0.000 1.239 45 I HN 0.409 nan 8.210 nan 0.000 0.420 46 L N 7.708 128.561 121.223 -0.615 0.000 2.381 46 L HA 0.548 4.888 4.340 0.000 0.000 0.274 46 L C -1.305 175.136 176.870 -0.714 0.000 0.988 46 L CA -0.048 54.471 54.840 -0.534 0.000 0.824 46 L CB 1.717 43.577 42.059 -0.332 0.000 1.263 46 L HN 0.335 nan 8.230 nan 0.000 0.410 47 F N 3.119 122.929 119.950 -0.233 0.000 2.467 47 F HA 0.799 5.326 4.527 0.000 0.000 0.336 47 F C 0.209 175.859 175.800 -0.250 0.000 1.123 47 F CA -0.712 57.155 58.000 -0.222 0.000 0.964 47 F CB 1.495 40.430 39.000 -0.107 0.000 1.136 47 F HN 0.407 nan 8.300 nan 0.000 0.447 48 R N 1.638 122.021 120.500 -0.195 0.000 2.680 48 R HA 0.657 4.997 4.340 0.000 0.000 0.269 48 R C -2.031 174.167 176.300 -0.170 0.000 1.026 48 R CA -1.143 54.866 56.100 -0.151 0.000 0.889 48 R CB 2.355 32.665 30.300 0.017 0.000 1.241 48 R HN 0.642 nan 8.270 nan 0.000 0.463 49 K N 0.812 121.224 120.400 0.020 0.000 2.541 49 K HA 0.567 4.887 4.320 0.000 0.000 0.250 49 K C -1.028 175.772 176.600 0.333 0.000 0.950 49 K CA -0.440 55.967 56.287 0.200 0.000 0.805 49 K CB 2.297 34.925 32.500 0.214 0.000 1.166 49 K HN 0.917 nan 8.250 nan 0.000 0.430 50 G N 2.006 111.005 108.800 0.333 0.000 2.795 50 G HA2 0.270 4.230 3.960 0.000 0.000 0.127 50 G HA3 0.270 4.230 3.960 0.000 0.000 0.127 50 G C -1.721 173.191 174.900 0.020 0.000 1.203 50 G CA -0.338 44.922 45.100 0.267 0.000 1.145 50 G HN 0.303 nan 8.290 nan 0.000 0.580 51 K N 0.818 121.149 120.400 -0.115 0.000 2.443 51 K HA 0.599 4.919 4.320 0.000 0.000 0.252 51 K C -0.813 175.424 176.600 -0.604 0.000 0.933 51 K CA -0.552 55.495 56.287 -0.399 0.000 0.792 51 K CB 1.691 33.890 32.500 -0.502 0.000 1.185 51 K HN 0.339 nan 8.250 nan 0.000 0.425 52 K N 3.140 123.167 120.400 -0.622 0.000 2.118 52 K HA 0.442 4.762 4.320 0.000 0.000 0.267 52 K C -0.750 175.344 176.600 -0.845 0.000 0.991 52 K CA -0.551 55.329 56.287 -0.678 0.000 0.916 52 K CB 0.703 32.888 32.500 -0.525 0.000 1.041 52 K HN 0.352 nan 8.250 nan 0.000 0.455 53 F N 0.159 119.955 119.950 -0.256 0.000 2.639 53 F HA 0.128 4.655 4.527 0.000 0.000 0.339 53 F C 1.078 176.790 175.800 -0.147 0.000 1.071 53 F CA -0.871 57.043 58.000 -0.143 0.000 0.994 53 F CB 0.899 39.863 39.000 -0.061 0.000 1.341 53 F HN 0.570 nan 8.300 nan 0.000 0.498 54 D N -1.022 119.454 120.400 0.126 0.000 2.325 54 D HA 0.048 4.688 4.640 0.000 0.000 0.225 54 D C -0.080 176.263 176.300 0.071 0.000 1.096 54 D CA 0.109 54.140 54.000 0.051 0.000 0.844 54 D CB -0.378 40.440 40.800 0.030 0.000 0.925 54 D HN 0.739 nan 8.370 nan 0.000 0.513 55 E N -1.926 118.339 120.200 0.109 0.000 2.957 55 E HA -0.181 4.169 4.350 0.000 0.000 0.287 55 E C 0.234 176.859 176.600 0.042 0.000 0.976 55 E CA 0.961 57.416 56.400 0.093 0.000 0.907 55 E CB -2.093 27.666 29.700 0.098 0.000 1.456 55 E HN 0.270 nan 8.360 nan 0.000 0.421 56 T N -0.821 113.751 114.554 0.029 0.000 2.975 56 T HA 0.094 4.444 4.350 0.000 0.000 0.257 56 T C -0.046 174.644 174.700 -0.016 0.000 1.003 56 T CA 0.458 62.561 62.100 0.006 0.000 0.932 56 T CB 0.411 69.286 68.868 0.012 0.000 1.087 56 T HN 0.107 nan 8.240 nan 0.000 0.512 57 Q N 1.472 121.251 119.800 -0.036 0.000 2.389 57 Q HA 0.422 4.762 4.340 0.000 0.000 0.277 57 Q C -0.482 175.450 176.000 -0.114 0.000 1.082 57 Q CA -0.719 55.040 55.803 -0.073 0.000 0.810 57 Q CB 2.193 30.882 28.738 -0.082 0.000 1.374 57 Q HN 0.337 nan 8.270 nan 0.000 0.422 58 T N -2.365 112.110 114.554 -0.132 0.000 2.726 58 T HA 0.018 4.368 4.350 0.000 0.000 0.294 58 T C 1.059 175.632 174.700 -0.212 0.000 1.013 58 T CA 0.207 62.193 62.100 -0.189 0.000 0.996 58 T CB 0.333 69.057 68.868 -0.239 0.000 1.016 58 T HN 0.858 nan 8.240 nan 0.000 0.529 59 H N -0.134 118.851 119.070 -0.141 0.000 2.421 59 H HA -0.031 4.525 4.556 0.000 0.000 0.298 59 H C 1.969 177.261 175.328 -0.059 0.000 1.087 59 H CA 1.586 57.577 56.048 -0.096 0.000 1.330 59 H CB -0.630 29.175 29.762 0.071 0.000 1.388 59 H HN 0.594 nan 8.280 nan 0.000 0.526 60 Q N 0.705 120.259 119.800 -0.410 0.000 2.084 60 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 60 Q C 2.387 178.333 176.000 -0.090 0.000 0.978 60 Q CA 1.947 57.641 55.803 -0.183 0.000 0.844 60 Q CB -0.087 28.512 28.738 -0.231 0.000 0.898 60 Q HN 0.691 nan 8.270 nan 0.000 0.426 61 Q N -0.363 119.367 119.800 -0.116 0.000 2.224 61 Q HA -0.060 4.280 4.340 0.000 0.000 0.203 61 Q C 1.850 177.808 176.000 -0.070 0.000 0.970 61 Q CA 0.850 56.607 55.803 -0.076 0.000 0.865 61 Q CB 0.037 28.728 28.738 -0.078 0.000 0.922 61 Q HN 0.418 nan 8.270 nan 0.000 0.445 62 I N -0.545 119.970 120.570 -0.092 0.000 2.406 62 I HA -0.013 4.157 4.170 0.000 0.000 0.249 62 I C 1.083 177.177 176.117 -0.039 0.000 1.122 62 I CA 0.835 62.080 61.300 -0.092 0.000 1.431 62 I CB 0.191 38.055 38.000 -0.226 0.000 1.087 62 I HN 0.271 nan 8.210 nan 0.000 0.424 63 G N 0.486 109.280 108.800 -0.011 0.000 2.371 63 G HA2 -0.173 3.787 3.960 0.000 0.000 0.663 63 G HA3 -0.173 3.787 3.960 0.000 0.000 0.663 63 G C -0.919 173.996 174.900 0.026 0.000 1.311 63 G CA -0.748 44.358 45.100 0.011 0.000 0.985 63 G HN 0.206 nan 8.290 nan 0.000 0.566 64 N N -0.445 118.261 118.700 0.010 0.000 2.454 64 N HA 0.497 5.237 4.740 0.000 0.000 0.254 64 N C 0.391 175.876 175.510 -0.041 0.000 1.228 64 N CA 0.662 53.698 53.050 -0.023 0.000 0.900 64 N CB 0.120 38.589 38.487 -0.030 0.000 1.089 64 N HN 0.555 nan 8.380 nan 0.000 0.449 65 M N 1.442 120.976 119.600 -0.110 0.000 2.393 65 M HA 0.359 4.839 4.480 0.000 0.000 0.316 65 M C -0.783 175.415 176.300 -0.170 0.000 1.087 65 M CA -0.736 54.497 55.300 -0.112 0.000 0.937 65 M CB 2.045 34.571 32.600 -0.122 0.000 1.668 65 M HN 0.458 nan 8.290 nan 0.000 0.438 66 S N 2.814 118.459 115.700 -0.093 0.000 2.536 66 S HA 0.779 5.249 4.470 0.000 0.000 0.271 66 S C -1.644 172.949 174.600 -0.012 0.000 1.134 66 S CA -0.656 57.490 58.200 -0.091 0.000 0.897 66 S CB 1.337 64.494 63.200 -0.071 0.000 1.094 66 S HN 0.689 nan 8.310 nan 0.000 0.473 67 I N 3.617 124.191 120.570 0.005 0.000 2.465 67 I HA 0.425 4.595 4.170 0.000 0.000 0.291 67 I C -0.525 175.674 176.117 0.137 0.000 1.014 67 I CA -0.721 60.629 61.300 0.084 0.000 1.093 67 I CB 2.074 40.123 38.000 0.082 0.000 1.267 67 I HN 0.676 nan 8.210 nan 0.000 0.431 68 N N 5.886 124.672 118.700 0.143 0.000 2.372 68 N HA 0.593 5.333 4.740 0.000 0.000 0.291 68 N C -1.442 174.166 175.510 0.163 0.000 1.024 68 N CA -0.317 52.810 53.050 0.129 0.000 0.873 68 N CB 1.039 39.562 38.487 0.059 0.000 1.206 68 N HN 0.456 nan 8.380 nan 0.000 0.486 69 Y N 0.299 120.574 120.300 -0.042 0.000 2.670 69 Y HA 0.829 5.379 4.550 0.000 0.000 0.334 69 Y C -0.807 174.982 175.900 -0.185 0.000 1.185 69 Y CA -1.330 56.699 58.100 -0.117 0.000 1.053 69 Y CB 0.918 39.315 38.460 -0.104 0.000 1.298 69 Y HN 0.546 nan 8.280 nan 0.000 0.459 70 G N 0.286 108.805 108.800 -0.469 0.000 2.746 70 G HA2 0.804 4.764 3.960 0.000 0.000 0.297 70 G HA3 0.804 4.764 3.960 0.000 0.000 0.297 70 G C -2.160 172.117 174.900 -1.038 0.000 1.426 70 G CA -0.496 44.139 45.100 -0.774 0.000 0.989 70 G HN 1.392 nan 8.290 nan 0.000 0.520 71 A N 0.838 123.372 122.820 -0.476 0.000 2.488 71 A HA 0.813 5.133 4.320 0.000 0.000 0.298 71 A C -0.205 177.490 177.584 0.184 0.000 1.044 71 A CA -0.598 51.324 52.037 -0.191 0.000 0.693 71 A CB 1.586 20.557 19.000 -0.049 0.000 1.272 71 A HN 0.795 nan 8.150 nan 0.000 0.402 72 T N 2.415 117.139 114.554 0.284 0.000 2.737 72 T HA 0.409 4.760 4.350 0.000 0.000 0.296 72 T C -1.109 173.739 174.700 0.247 0.000 0.922 72 T CA 0.745 62.988 62.100 0.238 0.000 1.079 72 T CB -0.292 68.687 68.868 0.185 0.000 0.892 72 T HN 0.487 nan 8.240 nan 0.000 0.514 73 Y N 4.101 124.451 120.300 0.082 0.000 2.332 73 Y HA 0.376 4.926 4.550 0.000 0.000 0.326 73 Y C -0.537 175.407 175.900 0.074 0.000 0.978 73 Y CA -1.561 56.598 58.100 0.099 0.000 1.205 73 Y CB 0.823 39.352 38.460 0.116 0.000 1.131 73 Y HN 0.526 nan 8.280 nan 0.000 0.462 74 N N 8.508 127.086 118.700 -0.203 0.000 2.813 74 N HA 0.213 4.953 4.740 0.000 0.000 0.282 74 N C -3.087 172.208 175.510 -0.360 0.000 1.748 74 N CA -1.140 51.756 53.050 -0.258 0.000 0.860 74 N CB 1.304 39.704 38.487 -0.146 0.000 1.204 74 N HN 0.427 nan 8.380 nan 0.000 0.490 75 P HA 0.108 nan 4.420 nan 0.000 0.274 75 P C -0.265 176.919 177.300 -0.193 0.000 1.231 75 P CA -0.231 62.705 63.100 -0.274 0.000 0.790 75 P CB 1.008 32.611 31.700 -0.160 0.000 0.951 76 N N 0.942 119.542 118.700 -0.167 0.000 2.904 76 N HA 0.460 5.200 4.740 0.000 0.000 0.257 76 N C -0.117 175.395 175.510 0.002 0.000 1.363 76 N CA 0.032 53.025 53.050 -0.094 0.000 0.856 76 N CB -0.065 38.330 38.487 -0.154 0.000 1.166 76 N HN 0.784 nan 8.380 nan 0.000 0.499 77 G N 1.312 110.157 108.800 0.075 0.000 2.316 77 G HA2 -0.142 3.818 3.960 0.000 0.000 0.349 77 G HA3 -0.142 3.818 3.960 0.000 0.000 0.349 77 G C -1.240 173.796 174.900 0.228 0.000 1.274 77 G CA -1.064 44.118 45.100 0.138 0.000 1.018 77 G HN 0.480 nan 8.290 nan 0.000 0.486 78 N N 0.501 119.350 118.700 0.248 0.000 2.483 78 N HA 0.506 5.246 4.740 0.000 0.000 0.264 78 N C -0.214 175.452 175.510 0.261 0.000 1.197 78 N CA 1.209 54.441 53.050 0.304 0.000 0.927 78 N CB 1.138 39.825 38.487 0.332 0.000 1.065 78 N HN 1.137 nan 8.380 nan 0.000 0.461 79 S N 2.826 118.660 115.700 0.223 0.000 2.565 79 S HA 0.479 4.949 4.470 0.000 0.000 0.274 79 S C -1.977 172.832 174.600 0.348 0.000 1.144 79 S CA -0.655 57.681 58.200 0.228 0.000 0.849 79 S CB 0.244 63.771 63.200 0.545 0.000 1.103 79 S HN 0.428 nan 8.310 nan 0.000 0.455 80 Y N 1.730 122.310 120.300 0.466 0.000 2.499 80 Y HA 0.715 5.265 4.550 0.000 0.000 0.347 80 Y C -0.545 175.478 175.900 0.206 0.000 0.987 80 Y CA -1.271 57.073 58.100 0.406 0.000 1.044 80 Y CB 1.719 40.389 38.460 0.350 0.000 1.245 80 Y HN 0.539 nan 8.280 nan 0.000 0.461 81 L N 2.737 124.029 121.223 0.115 0.000 2.294 81 L HA 0.713 5.053 4.340 0.000 0.000 0.283 81 L C -0.552 176.336 176.870 0.031 0.000 1.015 81 L CA 0.218 54.939 54.840 -0.199 0.000 0.831 81 L CB 1.261 42.854 42.059 -0.776 0.000 1.217 81 L HN 0.743 nan 8.230 nan 0.000 0.420 82 T N 3.239 117.843 114.554 0.084 0.000 2.885 82 T HA 0.550 4.900 4.350 0.000 0.000 0.322 82 T C -1.197 173.578 174.700 0.125 0.000 1.387 82 T CA -0.420 61.788 62.100 0.181 0.000 1.041 82 T CB 1.185 70.293 68.868 0.400 0.000 1.287 82 T HN 0.254 nan 8.240 nan 0.000 0.491 83 V N 4.135 124.138 119.914 0.147 0.000 2.649 83 V HA 0.531 4.651 4.120 0.000 0.000 0.292 83 V C -0.530 175.704 176.094 0.234 0.000 1.055 83 V CA -0.158 62.244 62.300 0.170 0.000 1.023 83 V CB 0.851 32.776 31.823 0.169 0.000 0.992 83 V HN 0.837 nan 8.190 nan 0.000 0.480 84 Y N 2.241 122.521 120.300 -0.033 0.000 2.571 84 Y HA 0.790 5.340 4.550 0.000 0.000 0.341 84 Y C 0.017 175.587 175.900 -0.550 0.000 1.076 84 Y CA 0.218 58.076 58.100 -0.402 0.000 1.029 84 Y CB 2.196 40.399 38.460 -0.429 0.000 1.308 84 Y HN 0.861 nan 8.280 nan 0.000 0.461 85 G N 1.526 109.148 108.800 -1.963 0.000 2.341 85 G HA2 0.381 4.341 3.960 0.000 0.000 0.299 85 G HA3 0.381 4.341 3.960 0.000 0.000 0.299 85 G C -2.551 171.103 174.900 -2.076 0.000 1.274 85 G CA -0.875 43.228 45.100 -1.662 0.000 0.853 85 G HN 0.624 nan 8.290 nan 0.000 0.493 86 W N -1.201 119.589 121.300 -0.851 0.000 3.083 86 W HA 0.736 5.396 4.660 0.000 0.000 0.333 86 W C -0.078 176.451 176.519 0.015 0.000 1.217 86 W CA -0.507 56.564 57.345 -0.457 0.000 1.170 86 W CB 2.330 31.547 29.460 -0.404 0.000 1.437 86 W HN 0.582 nan 8.180 nan 0.000 0.557 87 T N 1.409 116.105 114.554 0.237 0.000 2.916 87 T HA 0.728 5.078 4.350 0.000 0.000 0.292 87 T C -0.960 173.784 174.700 0.074 0.000 1.064 87 T CA -0.582 61.607 62.100 0.149 0.000 1.011 87 T CB 1.511 70.416 68.868 0.062 0.000 1.152 87 T HN 0.409 nan 8.240 nan 0.000 0.510 88 V N -0.656 119.278 119.914 0.034 0.000 3.040 88 V HA 0.712 4.832 4.120 0.000 0.000 0.312 88 V C -0.369 175.718 176.094 -0.013 0.000 1.115 88 V CA -1.134 61.155 62.300 -0.019 0.000 0.998 88 V CB 1.456 33.255 31.823 -0.041 0.000 1.042 88 V HN 0.956 nan 8.190 nan 0.000 0.433 89 D N 1.663 122.050 120.400 -0.021 0.000 2.890 89 D HA -0.110 4.530 4.640 0.000 0.000 0.226 89 D C -2.086 174.213 176.300 -0.002 0.000 1.207 89 D CA 0.884 54.878 54.000 -0.011 0.000 0.764 89 D CB -0.158 40.634 40.800 -0.012 0.000 0.948 89 D HN 0.809 nan 8.370 nan 0.000 0.404 90 P HA 0.266 nan 4.420 nan 0.000 0.281 90 P C -0.545 176.745 177.300 -0.016 0.000 1.264 90 P CA -0.945 62.156 63.100 0.002 0.000 0.824 90 P CB 1.045 32.758 31.700 0.021 0.000 1.092 91 L N 2.310 123.526 121.223 -0.012 0.000 2.369 91 L HA 0.254 4.594 4.340 0.000 0.000 0.279 91 L C -0.803 176.061 176.870 -0.010 0.000 1.108 91 L CA 0.191 55.022 54.840 -0.016 0.000 0.852 91 L CB -0.229 41.809 42.059 -0.036 0.000 1.169 91 L HN 0.062 nan 8.230 nan 0.000 0.452 92 V N 5.067 124.943 119.914 -0.063 0.000 2.686 92 V HA 0.397 4.517 4.120 0.000 0.000 0.306 92 V C -0.421 175.395 176.094 -0.463 0.000 1.065 92 V CA -0.838 61.295 62.300 -0.279 0.000 0.894 92 V CB 1.885 33.375 31.823 -0.556 0.000 1.004 92 V HN 0.722 nan 8.190 nan 0.000 0.424 93 E N 4.169 123.900 120.200 -0.780 0.000 2.156 93 E HA 0.642 4.992 4.350 0.000 0.000 0.279 93 E C -1.456 174.548 176.600 -0.994 0.000 0.965 93 E CA -0.490 55.014 56.400 -1.493 0.000 0.789 93 E CB 1.299 30.022 29.700 -1.629 0.000 1.098 93 E HN 0.588 nan 8.360 nan 0.000 0.397 94 F N 2.245 121.551 119.950 -1.073 0.000 2.603 94 F HA 0.675 5.202 4.527 0.000 0.000 0.317 94 F C -1.744 173.646 175.800 -0.683 0.000 1.066 94 F CA -0.976 56.599 58.000 -0.708 0.000 0.941 94 F CB 1.164 39.979 39.000 -0.308 0.000 1.291 94 F HN 0.270 nan 8.300 nan 0.000 0.472 95 Y N 1.870 122.149 120.300 -0.035 0.000 2.470 95 Y HA 0.621 5.171 4.550 0.000 0.000 0.341 95 Y C -0.901 175.228 175.900 0.380 0.000 1.021 95 Y CA -1.035 57.092 58.100 0.044 0.000 1.025 95 Y CB 2.440 40.659 38.460 -0.402 0.000 1.266 95 Y HN 0.569 nan 8.280 nan 0.000 0.448 96 I N 4.259 125.148 120.570 0.533 0.000 2.464 96 I HA 0.346 4.516 4.170 0.000 0.000 0.277 96 I C -1.107 175.248 176.117 0.396 0.000 1.040 96 I CA -0.694 60.876 61.300 0.449 0.000 1.153 96 I CB 0.991 39.210 38.000 0.365 0.000 1.274 96 I HN 0.228 nan 8.210 nan 0.000 0.469 97 V N 5.265 125.446 119.914 0.445 0.000 2.407 97 V HA 0.205 4.325 4.120 0.000 0.000 0.278 97 V C 0.277 176.660 176.094 0.481 0.000 1.037 97 V CA -0.078 62.467 62.300 0.409 0.000 0.900 97 V CB 1.567 33.586 31.823 0.327 0.000 0.983 97 V HN 0.610 nan 8.190 nan 0.000 0.459 98 D N 1.540 122.167 120.400 0.378 0.000 2.380 98 D HA 0.173 4.813 4.640 0.000 0.000 0.212 98 D C 0.802 177.235 176.300 0.222 0.000 1.021 98 D CA 0.797 55.007 54.000 0.350 0.000 0.884 98 D CB 0.950 41.940 40.800 0.316 0.000 1.001 98 D HN 0.551 nan 8.370 nan 0.000 0.506 99 S N -1.400 114.416 115.700 0.194 0.000 2.638 99 S HA 0.692 5.162 4.470 0.000 0.000 0.274 99 S C -2.006 172.825 174.600 0.384 0.000 1.157 99 S CA -0.895 57.299 58.200 -0.009 0.000 0.826 99 S CB 0.761 63.925 63.200 -0.060 0.000 1.139 99 S HN 0.171 nan 8.310 nan 0.000 0.474 100 W N 0.034 121.593 121.300 0.431 0.000 3.025 100 W HA 0.788 5.448 4.660 0.000 0.000 0.343 100 W C 0.080 176.859 176.519 0.433 0.000 1.246 100 W CA -0.440 57.195 57.345 0.484 0.000 1.178 100 W CB 0.133 29.795 29.460 0.336 0.000 1.463 100 W HN 0.806 nan 8.180 nan 0.000 0.578 101 G N 0.146 109.298 108.800 0.586 0.000 3.199 101 G HA2 0.277 4.237 3.960 0.000 0.000 0.184 101 G HA3 0.277 4.237 3.960 0.000 0.000 0.184 101 G C 0.861 176.001 174.900 0.400 0.000 1.974 101 G CA 0.698 45.993 45.100 0.325 0.000 0.885 101 G HN 0.875 nan 8.290 nan 0.000 0.575 102 T N -3.918 110.857 114.554 0.368 0.000 3.088 102 T HA 0.091 4.441 4.350 0.000 0.000 0.259 102 T C 0.148 175.126 174.700 0.462 0.000 1.122 102 T CA 0.382 62.689 62.100 0.345 0.000 1.095 102 T CB 0.072 69.087 68.868 0.246 0.000 0.930 102 T HN 0.292 nan 8.240 nan 0.000 0.508 103 W N 1.540 123.016 121.300 0.293 0.000 2.957 103 W HA 0.578 5.238 4.660 0.000 0.000 0.336 103 W C -1.023 175.468 176.519 -0.046 0.000 1.087 103 W CA -1.737 55.685 57.345 0.127 0.000 1.235 103 W CB 1.459 30.971 29.460 0.087 0.000 1.399 103 W HN -0.153 nan 8.180 nan 0.000 0.480 104 R N 7.303 127.152 120.500 -1.085 0.000 2.216 104 R HA 0.359 4.699 4.340 0.000 0.000 0.332 104 R C -2.093 173.008 176.300 -1.999 0.000 1.056 104 R CA -1.322 53.743 56.100 -1.725 0.000 0.901 104 R CB 0.845 30.206 30.300 -1.565 0.000 1.039 104 R HN 0.216 nan 8.270 nan 0.000 0.456 105 P HA 0.217 nan 4.420 nan 0.000 0.278 105 P C -2.564 173.750 177.300 -1.644 0.000 1.266 105 P CA -1.407 60.560 63.100 -1.888 0.000 0.807 105 P CB 1.300 32.124 31.700 -1.460 0.000 1.094 106 P HA 0.209 nan 4.420 nan 0.000 0.290 106 P C 0.354 177.258 177.300 -0.660 0.000 1.447 106 P CA 0.138 62.365 63.100 -1.455 0.000 1.127 106 P CB 0.268 30.667 31.700 -2.168 0.000 1.555 107 G N -0.500 107.930 108.800 -0.616 0.000 2.730 107 G HA2 0.320 4.280 3.960 0.000 0.000 0.686 107 G HA3 0.320 4.280 3.960 0.000 0.000 0.686 107 G C 0.017 174.780 174.900 -0.228 0.000 1.343 107 G CA -0.093 44.888 45.100 -0.199 0.000 0.826 107 G HN 0.638 nan 8.290 nan 0.000 0.582 108 G N -1.290 107.476 108.800 -0.056 0.000 2.660 108 G HA2 0.362 4.322 3.960 0.000 0.000 0.215 108 G HA3 0.362 4.322 3.960 0.000 0.000 0.215 108 G C 0.003 174.966 174.900 0.106 0.000 1.345 108 G CA 0.510 45.623 45.100 0.020 0.000 0.877 108 G HN 2.145 nan 8.290 nan 0.000 0.549 109 T N 3.467 118.085 114.554 0.107 0.000 2.749 109 T HA 0.600 4.950 4.350 0.000 0.000 0.287 109 T C -2.037 172.666 174.700 0.006 0.000 0.970 109 T CA -0.428 61.712 62.100 0.066 0.000 0.980 109 T CB 1.517 70.395 68.868 0.017 0.000 0.924 109 T HN 0.572 nan 8.240 nan 0.000 0.456 110 P HA 0.167 nan 4.420 nan 0.000 0.267 110 P C 0.387 177.520 177.300 -0.279 0.000 1.200 110 P CA -0.173 62.601 63.100 -0.543 0.000 0.772 110 P CB 0.723 32.108 31.700 -0.525 0.000 0.855 111 K N 0.707 120.943 120.400 -0.273 0.000 2.367 111 K HA 0.340 4.660 4.320 0.000 0.000 0.194 111 K C 0.873 177.404 176.600 -0.116 0.000 1.027 111 K CA 0.164 56.364 56.287 -0.145 0.000 1.075 111 K CB 0.361 32.792 32.500 -0.115 0.000 0.845 111 K HN 0.729 nan 8.250 nan 0.000 0.529 112 G N 0.236 108.947 108.800 -0.148 0.000 2.313 112 G HA2 0.176 4.136 3.960 0.000 0.000 0.296 112 G HA3 0.176 4.136 3.960 0.000 0.000 0.296 112 G C -1.290 173.558 174.900 -0.086 0.000 1.356 112 G CA -0.728 44.322 45.100 -0.083 0.000 0.833 112 G HN -0.018 nan 8.290 nan 0.000 0.552 113 T N -2.146 112.392 114.554 -0.026 0.000 2.896 113 T HA 0.801 5.151 4.350 0.000 0.000 0.297 113 T C -0.852 173.878 174.700 0.050 0.000 1.108 113 T CA -0.724 61.382 62.100 0.010 0.000 1.004 113 T CB 2.142 71.013 68.868 0.005 0.000 1.159 113 T HN 1.450 nan 8.240 nan 0.000 0.499 114 I N 1.131 121.759 120.570 0.097 0.000 2.569 114 I HA 0.513 4.683 4.170 0.000 0.000 0.290 114 I C -1.735 174.489 176.117 0.178 0.000 1.088 114 I CA -0.981 60.388 61.300 0.115 0.000 1.047 114 I CB 1.809 39.870 38.000 0.101 0.000 1.237 114 I HN 0.828 nan 8.210 nan 0.000 0.421 115 N N 6.441 125.223 118.700 0.135 0.000 2.425 115 N HA 0.696 5.436 4.740 0.000 0.000 0.268 115 N C -1.342 174.260 175.510 0.153 0.000 0.991 115 N CA -0.429 52.711 53.050 0.148 0.000 0.931 115 N CB 2.377 40.916 38.487 0.086 0.000 1.130 115 N HN 0.324 nan 8.380 nan 0.000 0.493 116 V N 1.758 121.805 119.914 0.221 0.000 3.177 116 V HA 0.208 4.328 4.120 0.000 0.000 0.287 116 V C -1.386 174.838 176.094 0.216 0.000 1.465 116 V CA -0.657 61.742 62.300 0.164 0.000 1.020 116 V CB 1.968 33.857 31.823 0.110 0.000 1.152 116 V HN 0.862 nan 8.190 nan 0.000 0.448 117 D N 3.824 124.295 120.400 0.120 0.000 2.772 117 D HA -0.179 4.461 4.640 0.000 0.000 0.233 117 D C 1.037 177.418 176.300 0.134 0.000 1.143 117 D CA 1.861 55.935 54.000 0.123 0.000 0.700 117 D CB -1.246 39.646 40.800 0.153 0.000 1.076 117 D HN 1.979 nan 8.370 nan 0.000 0.430 118 G N -1.320 107.542 108.800 0.103 0.000 2.155 118 G HA2 -0.131 3.829 3.960 0.000 0.000 0.257 118 G HA3 -0.131 3.829 3.960 0.000 0.000 0.257 118 G C 0.576 175.523 174.900 0.080 0.000 0.983 118 G CA 0.765 45.911 45.100 0.076 0.000 0.676 118 G HN 1.011 nan 8.290 nan 0.000 0.528 119 G N -2.206 106.667 108.800 0.122 0.000 2.949 119 G HA2 0.784 4.744 3.960 0.000 0.000 0.285 119 G HA3 0.784 4.744 3.960 0.000 0.000 0.285 119 G C -0.918 174.019 174.900 0.061 0.000 1.395 119 G CA 0.325 45.456 45.100 0.052 0.000 0.901 119 G HN 0.680 nan 8.290 nan 0.000 0.519 120 T N 0.011 114.516 114.554 -0.081 0.000 2.861 120 T HA 0.586 4.936 4.350 0.000 0.000 0.287 120 T C -1.749 172.831 174.700 -0.199 0.000 1.003 120 T CA -0.055 62.031 62.100 -0.024 0.000 0.977 120 T CB 1.219 70.084 68.868 -0.006 0.000 0.996 120 T HN 0.320 nan 8.240 nan 0.000 0.448 121 Y N 1.496 121.822 120.300 0.044 0.000 2.361 121 Y HA 0.413 4.963 4.550 0.000 0.000 0.337 121 Y C 0.455 176.355 175.900 0.001 0.000 0.965 121 Y CA -1.046 57.074 58.100 0.033 0.000 1.091 121 Y CB 1.658 40.090 38.460 -0.047 0.000 1.182 121 Y HN 0.474 nan 8.280 nan 0.000 0.450 122 Q N 3.472 123.338 119.800 0.110 0.000 2.259 122 Q HA 0.563 4.903 4.340 0.000 0.000 0.249 122 Q C -0.834 175.127 176.000 -0.065 0.000 0.914 122 Q CA -0.430 55.334 55.803 -0.065 0.000 0.904 122 Q CB 1.811 30.458 28.738 -0.152 0.000 1.213 122 Q HN 0.579 nan 8.270 nan 0.000 0.428 123 I N 2.760 123.174 120.570 -0.261 0.000 2.377 123 I HA 0.385 4.555 4.170 0.000 0.000 0.293 123 I C -1.051 174.846 176.117 -0.367 0.000 0.987 123 I CA -0.758 60.491 61.300 -0.085 0.000 1.185 123 I CB 0.724 38.750 38.000 0.043 0.000 1.341 123 I HN 0.552 nan 8.210 nan 0.000 0.455 124 Y N 3.195 123.487 120.300 -0.014 0.000 2.581 124 Y HA 0.488 5.038 4.550 0.000 0.000 0.345 124 Y C -0.341 175.571 175.900 0.020 0.000 1.036 124 Y CA -1.009 57.063 58.100 -0.047 0.000 1.042 124 Y CB 1.789 40.151 38.460 -0.163 0.000 1.289 124 Y HN 0.442 nan 8.280 nan 0.000 0.471 125 E N 1.365 121.672 120.200 0.178 0.000 2.218 125 E HA 0.583 4.933 4.350 0.000 0.000 0.263 125 E C -1.330 175.375 176.600 0.176 0.000 0.879 125 E CA -0.598 55.904 56.400 0.170 0.000 0.762 125 E CB 1.393 31.109 29.700 0.026 0.000 1.166 125 E HN 0.768 nan 8.360 nan 0.000 0.415 126 T N 0.334 115.028 114.554 0.233 0.000 2.910 126 T HA 0.609 4.959 4.350 0.000 0.000 0.287 126 T C -0.248 174.477 174.700 0.042 0.000 1.050 126 T CA -0.730 61.453 62.100 0.138 0.000 1.011 126 T CB 1.825 70.800 68.868 0.178 0.000 1.195 126 T HN 0.223 nan 8.240 nan 0.000 0.540 127 T N 1.588 116.094 114.554 -0.080 0.000 2.841 127 T HA 0.592 4.942 4.350 0.000 0.000 0.283 127 T C -0.626 173.779 174.700 -0.492 0.000 1.000 127 T CA -0.860 61.031 62.100 -0.349 0.000 0.977 127 T CB 1.121 69.694 68.868 -0.492 0.000 0.979 127 T HN 0.443 nan 8.240 nan 0.000 0.446 128 R N 2.274 122.338 120.500 -0.726 0.000 2.445 128 R HA 0.415 4.755 4.340 0.000 0.000 0.308 128 R C -1.361 174.467 176.300 -0.787 0.000 0.961 128 R CA -0.600 55.086 56.100 -0.691 0.000 0.862 128 R CB 1.565 31.313 30.300 -0.919 0.000 1.144 128 R HN 0.627 nan 8.270 nan 0.000 0.447 129 Y N 1.720 121.890 120.300 -0.216 0.000 2.335 129 Y HA 0.178 4.728 4.550 0.000 0.000 0.338 129 Y C 0.501 176.368 175.900 -0.054 0.000 0.977 129 Y CA -0.855 57.175 58.100 -0.117 0.000 1.114 129 Y CB 1.241 39.665 38.460 -0.061 0.000 1.182 129 Y HN 0.592 nan 8.280 nan 0.000 0.463 130 N N 2.589 121.358 118.700 0.114 0.000 2.686 130 N HA -0.213 4.527 4.740 0.000 0.000 0.261 130 N C -0.876 174.708 175.510 0.123 0.000 1.001 130 N CA 0.757 53.876 53.050 0.115 0.000 0.764 130 N CB -0.578 37.974 38.487 0.108 0.000 0.898 130 N HN 0.642 nan 8.380 nan 0.000 0.544 131 Q N -0.327 119.564 119.800 0.151 0.000 2.297 131 Q HA 0.527 4.867 4.340 0.000 0.000 0.269 131 Q C -2.219 173.955 176.000 0.290 0.000 1.051 131 Q CA -1.630 54.301 55.803 0.214 0.000 0.869 131 Q CB 1.275 30.131 28.738 0.197 0.000 1.346 131 Q HN 0.088 nan 8.270 nan 0.000 0.457 132 P HA -0.000 nan 4.420 nan 0.000 0.266 132 P C -0.534 176.807 177.300 0.067 0.000 1.195 132 P CA 0.375 63.544 63.100 0.115 0.000 0.768 132 P CB 0.692 32.462 31.700 0.117 0.000 0.838 133 S N 1.579 117.154 115.700 -0.208 0.000 2.656 133 S HA 0.371 4.841 4.470 0.000 0.000 0.273 133 S C 1.209 175.293 174.600 -0.860 0.000 1.168 133 S CA -0.773 57.058 58.200 -0.615 0.000 0.817 133 S CB 0.457 63.226 63.200 -0.719 0.000 1.146 133 S HN 0.382 nan 8.310 nan 0.000 0.475 134 I N -1.696 118.006 120.570 -1.448 0.000 2.567 134 I HA 0.129 4.299 4.170 0.000 0.000 0.257 134 I C 0.899 176.561 176.117 -0.757 0.000 1.184 134 I CA 0.949 61.545 61.300 -1.174 0.000 1.451 134 I CB -0.395 36.578 38.000 -1.713 0.000 1.089 134 I HN 0.272 nan 8.210 nan 0.000 0.441 135 K N 2.387 122.394 120.400 -0.655 0.000 2.675 135 K HA 0.414 4.734 4.320 0.000 0.000 0.213 135 K C 0.657 177.104 176.600 -0.255 0.000 1.074 135 K CA 0.501 56.556 56.287 -0.386 0.000 1.172 135 K CB 0.031 32.340 32.500 -0.319 0.000 0.927 135 K HN 0.597 nan 8.250 nan 0.000 0.471 136 G N 0.566 109.210 108.800 -0.261 0.000 2.681 136 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 136 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 136 G C -0.469 174.381 174.900 -0.084 0.000 1.353 136 G CA -0.747 44.266 45.100 -0.145 0.000 0.872 136 G HN 0.116 nan 8.290 nan 0.000 0.557 137 T N 1.446 115.994 114.554 -0.010 0.000 2.784 137 T HA 0.582 4.932 4.350 0.000 0.000 0.291 137 T C 0.755 175.504 174.700 0.082 0.000 0.942 137 T CA 1.528 63.664 62.100 0.059 0.000 1.161 137 T CB 0.284 69.191 68.868 0.065 0.000 0.885 137 T HN 1.932 nan 8.240 nan 0.000 0.534 138 A N 3.406 126.327 122.820 0.169 0.000 2.568 138 A HA 0.803 5.123 4.320 0.000 0.000 0.291 138 A C -0.422 177.315 177.584 0.254 0.000 1.159 138 A CA -0.879 51.278 52.037 0.200 0.000 0.679 138 A CB 1.526 20.634 19.000 0.180 0.000 1.285 138 A HN 0.536 nan 8.150 nan 0.000 0.428 139 T N 1.449 116.114 114.554 0.185 0.000 2.786 139 T HA 0.693 5.043 4.350 0.000 0.000 0.283 139 T C -1.187 173.537 174.700 0.040 0.000 0.992 139 T CA 0.057 62.142 62.100 -0.025 0.000 0.954 139 T CB -0.059 68.813 68.868 0.008 0.000 0.934 139 T HN 0.940 nan 8.240 nan 0.000 0.440 140 F N 0.184 120.065 119.950 -0.115 0.000 2.668 140 F HA 0.648 5.175 4.527 0.000 0.000 0.309 140 F C -0.637 175.079 175.800 -0.139 0.000 1.117 140 F CA -1.510 56.436 58.000 -0.091 0.000 0.951 140 F CB 1.000 39.994 39.000 -0.011 0.000 1.323 140 F HN 0.103 nan 8.300 nan 0.000 0.451 141 Q N 1.614 121.450 119.800 0.060 0.000 2.354 141 Q HA 0.345 4.685 4.340 0.000 0.000 0.244 141 Q C -1.097 174.884 176.000 -0.031 0.000 0.969 141 Q CA -0.249 55.550 55.803 -0.007 0.000 0.885 141 Q CB 1.497 30.275 28.738 0.065 0.000 1.241 141 Q HN 0.807 nan 8.270 nan 0.000 0.461 142 Q N 1.498 121.293 119.800 -0.009 0.000 2.312 142 Q HA 0.433 4.773 4.340 0.000 0.000 0.263 142 Q C -1.084 174.942 176.000 0.044 0.000 0.995 142 Q CA -0.597 55.144 55.803 -0.104 0.000 0.853 142 Q CB 1.377 30.125 28.738 0.016 0.000 1.300 142 Q HN 0.400 nan 8.270 nan 0.000 0.448 143 Y N 0.794 120.831 120.300 -0.439 0.000 2.377 143 Y HA 0.470 5.020 4.550 0.000 0.000 0.339 143 Y C -0.810 174.624 175.900 -0.777 0.000 1.011 143 Y CA -1.719 55.986 58.100 -0.658 0.000 1.093 143 Y CB 0.958 38.766 38.460 -1.086 0.000 1.201 143 Y HN 0.570 nan 8.280 nan 0.000 0.455 144 W N 0.180 121.254 121.300 -0.377 0.000 3.022 144 W HA 0.689 5.349 4.660 0.000 0.000 0.335 144 W C -0.757 175.846 176.519 0.140 0.000 1.133 144 W CA -0.625 56.692 57.345 -0.046 0.000 1.219 144 W CB 1.993 31.450 29.460 -0.005 0.000 1.409 144 W HN 0.202 nan 8.180 nan 0.000 0.507 145 S N 1.367 117.436 115.700 0.614 0.000 2.532 145 S HA 0.775 5.245 4.470 0.000 0.000 0.299 145 S C -1.251 173.649 174.600 0.500 0.000 1.105 145 S CA -0.725 57.765 58.200 0.483 0.000 1.018 145 S CB 1.570 64.830 63.200 0.101 0.000 1.021 145 S HN 0.211 nan 8.310 nan 0.000 0.483 146 V N 3.573 123.773 119.914 0.476 0.000 2.569 146 V HA 0.442 4.562 4.120 0.000 0.000 0.301 146 V C 0.187 176.414 176.094 0.222 0.000 1.044 146 V CA -0.890 61.607 62.300 0.329 0.000 0.874 146 V CB 1.649 33.481 31.823 0.015 0.000 1.002 146 V HN 0.798 nan 8.190 nan 0.000 0.424 147 R N 1.740 122.337 120.500 0.162 0.000 2.679 147 R HA 0.112 4.452 4.340 0.000 0.000 0.268 147 R C 1.280 177.621 176.300 0.068 0.000 1.044 147 R CA 0.414 56.363 56.100 -0.252 0.000 1.105 147 R CB 0.762 30.948 30.300 -0.190 0.000 0.989 147 R HN 0.824 nan 8.270 nan 0.000 0.447 148 T N 0.500 115.031 114.554 -0.038 0.000 2.995 148 T HA -0.040 4.310 4.350 0.000 0.000 0.269 148 T C 0.209 175.025 174.700 0.193 0.000 1.091 148 T CA 1.202 63.331 62.100 0.049 0.000 1.128 148 T CB 0.052 68.909 68.868 -0.018 0.000 0.891 148 T HN 0.508 nan 8.240 nan 0.000 0.492 149 S N -0.202 115.625 115.700 0.211 0.000 2.556 149 S HA 0.483 4.954 4.470 0.000 0.000 0.271 149 S C -1.567 173.030 174.600 -0.004 0.000 1.135 149 S CA -0.938 57.361 58.200 0.165 0.000 0.858 149 S CB 1.220 64.450 63.200 0.051 0.000 1.114 149 S HN 0.176 nan 8.310 nan 0.000 0.468 150 K N 2.160 122.401 120.400 -0.265 0.000 2.368 150 K HA 0.380 4.700 4.320 0.000 0.000 0.282 150 K C 0.162 176.673 176.600 -0.149 0.000 1.035 150 K CA -0.148 55.878 56.287 -0.435 0.000 0.973 150 K CB 0.511 32.670 32.500 -0.568 0.000 0.957 150 K HN 0.644 nan 8.250 nan 0.000 0.474 151 R N -0.489 119.976 120.500 -0.059 0.000 2.836 151 R HA 0.394 4.734 4.340 0.000 0.000 0.269 151 R C -0.312 176.045 176.300 0.095 0.000 1.010 151 R CA -0.918 55.195 56.100 0.022 0.000 0.930 151 R CB 1.196 31.524 30.300 0.047 0.000 1.218 151 R HN 0.526 nan 8.270 nan 0.000 0.473 152 T N -2.449 112.157 114.554 0.087 0.000 3.231 152 T HA 0.281 4.631 4.350 0.000 0.000 0.292 152 T C -0.269 174.405 174.700 -0.044 0.000 1.001 152 T CA 0.104 62.288 62.100 0.141 0.000 0.920 152 T CB -0.271 68.680 68.868 0.138 0.000 1.140 152 T HN 0.755 nan 8.240 nan 0.000 0.525 153 S N -1.161 114.364 115.700 -0.292 0.000 2.552 153 S HA 0.850 5.320 4.470 0.000 0.000 0.272 153 S C -0.176 174.085 174.600 -0.564 0.000 1.150 153 S CA -0.202 57.556 58.200 -0.736 0.000 0.849 153 S CB 1.488 64.497 63.200 -0.318 0.000 1.113 153 S HN 1.487 nan 8.310 nan 0.000 0.458 154 G N 0.535 108.950 108.800 -0.640 0.000 2.278 154 G HA2 0.365 4.325 3.960 0.000 0.000 0.265 154 G HA3 0.365 4.325 3.960 0.000 0.000 0.265 154 G C -1.125 173.711 174.900 -0.106 0.000 1.329 154 G CA -0.144 44.816 45.100 -0.234 0.000 1.017 154 G HN 1.196 nan 8.290 nan 0.000 0.472 155 T N 0.575 115.156 114.554 0.045 0.000 2.841 155 T HA 0.665 5.015 4.350 0.000 0.000 0.283 155 T C -0.218 174.556 174.700 0.123 0.000 1.000 155 T CA -0.179 61.975 62.100 0.089 0.000 0.977 155 T CB 1.195 70.081 68.868 0.030 0.000 0.979 155 T HN 0.531 nan 8.240 nan 0.000 0.446 156 I N 2.635 123.267 120.570 0.105 0.000 2.382 156 I HA 0.243 4.413 4.170 0.000 0.000 0.285 156 I C 0.233 176.238 176.117 -0.187 0.000 1.007 156 I CA -0.559 60.732 61.300 -0.016 0.000 1.142 156 I CB 1.600 39.612 38.000 0.021 0.000 1.289 156 I HN 0.521 nan 8.210 nan 0.000 0.453 157 S N 5.513 121.020 115.700 -0.321 0.000 3.483 157 S HA 0.009 4.479 4.470 0.000 0.000 0.274 157 S C 1.350 175.562 174.600 -0.646 0.000 1.289 157 S CA -0.442 57.530 58.200 -0.380 0.000 0.938 157 S CB 0.595 63.615 63.200 -0.299 0.000 1.453 157 S HN 0.656 nan 8.310 nan 0.000 0.494 158 V N 2.464 122.015 119.914 -0.605 0.000 2.332 158 V HA -0.168 3.952 4.120 0.000 0.000 0.248 158 V C 1.859 177.232 176.094 -1.202 0.000 1.055 158 V CA 2.335 64.094 62.300 -0.902 0.000 1.038 158 V CB -0.797 30.553 31.823 -0.788 0.000 0.651 158 V HN 0.683 nan 8.190 nan 0.000 0.450 159 S N -0.157 115.027 115.700 -0.860 0.000 2.399 159 S HA -0.177 4.293 4.470 0.000 0.000 0.231 159 S C 1.814 176.081 174.600 -0.554 0.000 1.022 159 S CA 1.812 59.579 58.200 -0.723 0.000 0.983 159 S CB -0.404 62.581 63.200 -0.359 0.000 0.803 159 S HN 0.800 nan 8.310 nan 0.000 0.480 160 E N 0.212 120.111 120.200 -0.501 0.000 2.077 160 E HA -0.182 4.168 4.350 0.000 0.000 0.193 160 E C 1.958 178.330 176.600 -0.380 0.000 0.989 160 E CA 1.174 57.353 56.400 -0.367 0.000 0.800 160 E CB -0.226 29.287 29.700 -0.313 0.000 0.746 160 E HN 0.542 nan 8.360 nan 0.000 0.452 161 H N -0.125 118.579 119.070 -0.610 0.000 2.352 161 H HA -0.128 4.428 4.556 0.000 0.000 0.299 161 H C 2.006 176.651 175.328 -1.138 0.000 1.097 161 H CA 0.930 56.460 56.048 -0.863 0.000 1.311 161 H CB -0.508 28.675 29.762 -0.964 0.000 1.377 161 H HN 0.156 nan 8.280 nan 0.000 0.504 162 F N 1.160 120.499 119.950 -1.019 0.000 2.095 162 F HA -0.114 4.413 4.527 0.000 0.000 0.298 162 F C 2.575 178.119 175.800 -0.427 0.000 1.104 162 F CA 0.978 58.432 58.000 -0.909 0.000 1.232 162 F CB -0.811 37.557 39.000 -1.052 0.000 0.987 162 F HN 0.077 nan 8.300 nan 0.000 0.475 163 R N -0.071 120.346 120.500 -0.138 0.000 2.091 163 R HA -0.140 4.200 4.340 0.000 0.000 0.238 163 R C 2.382 178.674 176.300 -0.014 0.000 1.136 163 R CA 1.299 57.391 56.100 -0.014 0.000 0.959 163 R CB -0.765 29.523 30.300 -0.021 0.000 0.856 163 R HN 0.255 nan 8.270 nan 0.000 0.437 164 A N 0.751 123.523 122.820 -0.080 0.000 1.883 164 A HA -0.181 4.139 4.320 0.000 0.000 0.217 164 A C 1.666 179.317 177.584 0.112 0.000 1.186 164 A CA 1.224 53.256 52.037 -0.007 0.000 0.624 164 A CB -0.730 18.254 19.000 -0.027 0.000 0.822 164 A HN 0.385 nan 8.150 nan 0.000 0.444 165 W N 0.157 121.454 121.300 -0.004 0.000 2.355 165 W HA -0.070 4.590 4.660 0.000 0.000 0.309 165 W C 2.185 178.647 176.519 -0.095 0.000 1.206 165 W CA 0.973 58.269 57.345 -0.081 0.000 1.284 165 W CB -1.260 28.148 29.460 -0.086 0.000 1.145 165 W HN 0.538 nan 8.180 nan 0.000 0.502 166 E N 0.278 120.596 120.200 0.196 0.000 2.204 166 E HA -0.148 4.202 4.350 0.000 0.000 0.194 166 E C 2.188 178.826 176.600 0.064 0.000 0.989 166 E CA 1.714 58.183 56.400 0.114 0.000 0.824 166 E CB -0.342 29.432 29.700 0.124 0.000 0.756 166 E HN 0.166 nan 8.360 nan 0.000 0.477 167 S N 0.649 116.385 115.700 0.060 0.000 2.453 167 S HA -0.027 4.443 4.470 0.000 0.000 0.231 167 S C 1.741 176.355 174.600 0.023 0.000 1.005 167 S CA 0.419 58.640 58.200 0.035 0.000 0.949 167 S CB -0.171 63.046 63.200 0.029 0.000 0.774 167 S HN 0.168 nan 8.310 nan 0.000 0.510 168 L N 1.311 122.550 121.223 0.026 0.000 2.645 168 L HA 0.368 4.708 4.340 0.000 0.000 0.234 168 L C 1.752 178.605 176.870 -0.028 0.000 1.165 168 L CA 0.271 55.110 54.840 -0.003 0.000 0.944 168 L CB -0.591 41.465 42.059 -0.005 0.000 1.149 168 L HN 0.580 nan 8.230 nan 0.000 0.446 169 G N 0.051 108.841 108.800 -0.017 0.000 2.179 169 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 169 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 169 G C 0.340 175.205 174.900 -0.059 0.000 0.977 169 G CA -0.115 44.971 45.100 -0.024 0.000 0.641 169 G HN 0.334 nan 8.290 nan 0.000 0.533 170 M N 1.673 121.189 119.600 -0.140 0.000 2.775 170 M HA 0.236 4.716 4.480 0.000 0.000 0.313 170 M C 0.511 176.775 176.300 -0.059 0.000 1.429 170 M CA -0.470 54.608 55.300 -0.371 0.000 1.494 170 M CB 0.175 32.238 32.600 -0.894 0.000 1.274 170 M HN 0.276 nan 8.290 nan 0.000 0.491 171 N N 3.413 122.178 118.700 0.108 0.000 2.483 171 N HA 0.230 4.970 4.740 0.000 0.000 0.264 171 N C -1.125 174.548 175.510 0.271 0.000 1.197 171 N CA 0.600 53.745 53.050 0.159 0.000 0.927 171 N CB 0.666 39.218 38.487 0.108 0.000 1.065 171 N HN 0.532 nan 8.380 nan 0.000 0.461 172 M N 1.972 121.677 119.600 0.175 0.000 2.404 172 M HA 0.423 4.903 4.480 0.000 0.000 0.338 172 M C 0.912 177.224 176.300 0.019 0.000 1.150 172 M CA -0.958 54.404 55.300 0.104 0.000 1.016 172 M CB 1.979 34.602 32.600 0.038 0.000 1.672 172 M HN 0.647 nan 8.290 nan 0.000 0.448 173 G N 1.089 109.886 108.800 -0.005 0.000 2.543 173 G HA2 0.305 4.265 3.960 0.000 0.000 0.267 173 G HA3 0.305 4.265 3.960 0.000 0.000 0.267 173 G C -0.291 174.590 174.900 -0.031 0.000 1.406 173 G CA -0.669 44.423 45.100 -0.014 0.000 1.048 173 G HN 0.655 nan 8.290 nan 0.000 0.548 174 N N 0.589 119.277 118.700 -0.019 0.000 2.492 174 N HA 0.144 4.884 4.740 0.000 0.000 0.262 174 N C 0.455 175.978 175.510 0.022 0.000 1.202 174 N CA -0.102 52.936 53.050 -0.021 0.000 0.926 174 N CB 0.661 39.144 38.487 -0.006 0.000 1.078 174 N HN 0.131 nan 8.380 nan 0.000 0.454 175 M N 2.146 121.740 119.600 -0.010 0.000 2.238 175 M HA -0.018 4.462 4.480 0.000 0.000 0.347 175 M C 0.839 177.280 176.300 0.236 0.000 1.173 175 M CA 0.190 55.528 55.300 0.063 0.000 1.147 175 M CB -0.064 32.416 32.600 -0.199 0.000 1.547 175 M HN 0.653 nan 8.290 nan 0.000 0.455 176 Y N 0.938 121.378 120.300 0.234 0.000 2.581 176 Y HA 0.331 4.881 4.550 0.000 0.000 0.271 176 Y C 0.203 176.295 175.900 0.320 0.000 1.100 176 Y CA 0.344 58.576 58.100 0.220 0.000 1.281 176 Y CB 0.949 39.441 38.460 0.053 0.000 1.237 176 Y HN 0.745 nan 8.280 nan 0.000 0.514 177 E N 0.187 120.656 120.200 0.449 0.000 2.388 177 E HA 0.461 4.811 4.350 0.000 0.000 0.282 177 E C -2.313 174.549 176.600 0.437 0.000 1.026 177 E CA -0.719 55.861 56.400 0.299 0.000 0.820 177 E CB 2.021 31.825 29.700 0.173 0.000 1.226 177 E HN -0.068 nan 8.360 nan 0.000 0.432 178 V N 1.940 122.104 119.914 0.417 0.000 2.733 178 V HA 0.975 5.095 4.120 0.000 0.000 0.306 178 V C -1.845 174.402 176.094 0.255 0.000 1.084 178 V CA 0.365 62.910 62.300 0.409 0.000 0.905 178 V CB 1.366 33.523 31.823 0.557 0.000 1.010 178 V HN 0.893 nan 8.190 nan 0.000 0.424 179 A N 5.671 128.629 122.820 0.229 0.000 2.566 179 A HA 0.724 5.044 4.320 0.000 0.000 0.297 179 A C -1.512 176.189 177.584 0.195 0.000 1.059 179 A CA -0.620 51.543 52.037 0.210 0.000 0.691 179 A CB 1.607 20.723 19.000 0.193 0.000 1.282 179 A HN 1.518 nan 8.150 nan 0.000 0.401 180 L N 1.569 122.902 121.223 0.183 0.000 2.410 180 L HA 0.630 4.970 4.340 0.000 0.000 0.273 180 L C -0.034 176.965 176.870 0.216 0.000 1.152 180 L CA 1.334 56.253 54.840 0.131 0.000 0.855 180 L CB 0.771 42.873 42.059 0.073 0.000 1.129 180 L HN 0.740 nan 8.230 nan 0.000 0.463 181 T N 3.854 118.509 114.554 0.169 0.000 2.933 181 T HA 0.524 4.874 4.350 0.000 0.000 0.305 181 T C -1.120 173.691 174.700 0.185 0.000 1.092 181 T CA -0.476 61.727 62.100 0.171 0.000 1.008 181 T CB 1.782 70.673 68.868 0.038 0.000 1.102 181 T HN 0.265 nan 8.240 nan 0.000 0.469 182 V N 2.675 122.743 119.914 0.256 0.000 2.357 182 V HA 0.461 4.581 4.120 0.000 0.000 0.284 182 V C 0.045 176.190 176.094 0.084 0.000 1.018 182 V CA -0.661 61.781 62.300 0.237 0.000 0.841 182 V CB 1.339 33.385 31.823 0.373 0.000 0.991 182 V HN 0.860 nan 8.190 nan 0.000 0.437 183 E N 3.108 123.325 120.200 0.030 0.000 2.191 183 E HA 0.706 5.056 4.350 0.000 0.000 0.274 183 E C -0.085 176.330 176.600 -0.307 0.000 0.948 183 E CA -0.495 55.822 56.400 -0.138 0.000 0.802 183 E CB 1.899 31.632 29.700 0.055 0.000 1.137 183 E HN 0.795 nan 8.360 nan 0.000 0.397 184 G N 2.588 111.084 108.800 -0.505 0.000 2.513 184 G HA2 0.418 4.378 3.960 0.000 0.000 0.317 184 G HA3 0.418 4.378 3.960 0.000 0.000 0.317 184 G C -2.053 172.798 174.900 -0.082 0.000 1.277 184 G CA -0.415 44.436 45.100 -0.414 0.000 0.955 184 G HN 0.438 nan 8.290 nan 0.000 0.484 185 Y N 1.145 121.413 120.300 -0.053 0.000 2.331 185 Y HA 0.355 4.905 4.550 0.000 0.000 0.326 185 Y C 0.570 176.503 175.900 0.056 0.000 1.020 185 Y CA -0.641 57.448 58.100 -0.019 0.000 1.136 185 Y CB 1.408 39.840 38.460 -0.047 0.000 1.157 185 Y HN 0.797 nan 8.280 nan 0.000 0.444 186 Q N 2.986 122.548 119.800 -0.397 0.000 2.435 186 Q HA -0.209 4.131 4.340 0.000 0.000 0.312 186 Q C -0.565 175.401 176.000 -0.057 0.000 1.333 186 Q CA 1.355 56.969 55.803 -0.315 0.000 0.883 186 Q CB -1.352 27.060 28.738 -0.543 0.000 1.170 186 Q HN 0.721 nan 8.270 nan 0.000 0.443 187 S N -2.848 112.915 115.700 0.106 0.000 2.688 187 S HA 0.818 5.288 4.470 0.000 0.000 0.275 187 S C -0.551 174.208 174.600 0.264 0.000 1.175 187 S CA -0.723 57.601 58.200 0.207 0.000 0.818 187 S CB 2.599 65.997 63.200 0.331 0.000 1.157 187 S HN 0.068 nan 8.310 nan 0.000 0.482 188 S N -1.271 114.433 115.700 0.006 0.000 2.671 188 S HA 1.041 5.511 4.470 0.000 0.000 0.299 188 S C -0.019 173.935 174.600 -1.076 0.000 1.116 188 S CA -0.129 57.802 58.200 -0.449 0.000 0.912 188 S CB 1.434 64.474 63.200 -0.268 0.000 1.130 188 S HN 1.662 nan 8.310 nan 0.000 0.501 189 G N 0.499 108.297 108.800 -1.669 0.000 2.313 189 G HA2 0.496 4.456 3.960 0.000 0.000 0.296 189 G HA3 0.496 4.456 3.960 0.000 0.000 0.296 189 G C -1.463 172.645 174.900 -1.320 0.000 1.356 189 G CA -0.045 44.035 45.100 -1.700 0.000 0.833 189 G HN 1.260 nan 8.290 nan 0.000 0.552 190 S N -1.460 113.815 115.700 -0.707 0.000 2.550 190 S HA 1.011 5.481 4.470 0.000 0.000 0.270 190 S C -0.553 174.088 174.600 0.068 0.000 1.145 190 S CA 0.275 58.360 58.200 -0.192 0.000 0.852 190 S CB 1.757 64.871 63.200 -0.142 0.000 1.119 190 S HN 2.606 nan 8.310 nan 0.000 0.465 191 A N 1.263 124.191 122.820 0.180 0.000 2.574 191 A HA 0.807 5.127 4.320 0.000 0.000 0.297 191 A C -1.463 176.160 177.584 0.064 0.000 1.062 191 A CA -0.743 51.419 52.037 0.209 0.000 0.686 191 A CB 1.620 20.849 19.000 0.380 0.000 1.285 191 A HN 0.919 nan 8.150 nan 0.000 0.403 192 N N 1.060 119.783 118.700 0.039 0.000 2.573 192 N HA 0.429 5.169 4.740 0.000 0.000 0.262 192 N C -1.508 173.941 175.510 -0.102 0.000 1.029 192 N CA -0.236 52.799 53.050 -0.026 0.000 0.882 192 N CB 1.569 40.091 38.487 0.059 0.000 1.204 192 N HN 0.332 nan 8.380 nan 0.000 0.519 193 V N 5.989 125.667 119.914 -0.393 0.000 2.326 193 V HA 0.052 4.172 4.120 0.000 0.000 0.249 193 V C 0.449 176.331 176.094 -0.353 0.000 1.114 193 V CA -0.186 61.798 62.300 -0.527 0.000 1.028 193 V CB -1.123 30.118 31.823 -0.971 0.000 1.170 193 V HN 0.692 nan 8.190 nan 0.000 0.494 194 Y N 2.236 122.454 120.300 -0.137 0.000 2.511 194 Y HA 0.447 4.997 4.550 0.000 0.000 0.279 194 Y C 0.950 176.807 175.900 -0.072 0.000 1.157 194 Y CA -0.132 57.912 58.100 -0.094 0.000 1.300 194 Y CB 0.222 38.645 38.460 -0.063 0.000 1.052 194 Y HN 0.471 nan 8.280 nan 0.000 0.529 195 S N 1.045 116.553 115.700 -0.320 0.000 2.546 195 S HA 0.458 4.928 4.470 0.000 0.000 0.272 195 S C -1.658 172.857 174.600 -0.142 0.000 1.140 195 S CA -0.800 57.311 58.200 -0.148 0.000 0.920 195 S CB 1.089 64.235 63.200 -0.090 0.000 1.083 195 S HN 0.560 nan 8.310 nan 0.000 0.476 196 N N 2.747 121.402 118.700 -0.075 0.000 3.127 196 N HA 0.198 4.938 4.740 0.000 0.000 0.239 196 N C -1.984 173.513 175.510 -0.021 0.000 1.200 196 N CA -0.273 52.762 53.050 -0.024 0.000 0.924 196 N CB 1.316 39.760 38.487 -0.072 0.000 1.583 196 N HN 0.499 nan 8.380 nan 0.000 0.645 197 T N 3.226 117.847 114.554 0.111 0.000 2.949 197 T HA 0.317 4.667 4.350 0.000 0.000 0.300 197 T C -0.929 173.909 174.700 0.231 0.000 0.988 197 T CA -0.417 61.808 62.100 0.208 0.000 0.993 197 T CB 1.275 70.227 68.868 0.140 0.000 0.984 197 T HN 0.432 nan 8.240 nan 0.000 0.442 198 L N 3.806 125.227 121.223 0.330 0.000 2.282 198 L HA 0.717 5.058 4.340 0.000 0.000 0.288 198 L C -0.441 176.502 176.870 0.123 0.000 1.033 198 L CA 0.214 55.178 54.840 0.206 0.000 0.807 198 L CB 1.238 43.432 42.059 0.224 0.000 1.209 198 L HN 0.561 nan 8.230 nan 0.000 0.423 199 T N 6.767 121.369 114.554 0.081 0.000 2.786 199 T HA 0.584 4.934 4.350 0.000 0.000 0.283 199 T C -0.127 174.595 174.700 0.037 0.000 0.992 199 T CA -0.113 62.018 62.100 0.052 0.000 0.954 199 T CB 0.658 69.550 68.868 0.041 0.000 0.934 199 T HN 0.449 nan 8.240 nan 0.000 0.440 200 I N 2.337 122.931 120.570 0.040 0.000 2.354 200 I HA 0.519 4.689 4.170 0.000 0.000 0.292 200 I C 1.185 177.317 176.117 0.025 0.000 0.989 200 I CA -0.175 61.150 61.300 0.042 0.000 1.188 200 I CB 1.489 39.535 38.000 0.077 0.000 1.342 200 I HN 0.932 nan 8.210 nan 0.000 0.457 201 G N 4.001 112.809 108.800 0.015 0.000 2.175 201 G HA2 -0.191 3.769 3.960 0.000 0.000 0.244 201 G HA3 -0.191 3.769 3.960 0.000 0.000 0.244 201 G C 0.601 175.509 174.900 0.013 0.000 0.982 201 G CA -0.199 44.909 45.100 0.012 0.000 0.641 201 G HN 0.966 nan 8.290 nan 0.000 0.527 202 G N -0.362 108.442 108.800 0.008 0.000 2.690 202 G HA2 0.420 4.380 3.960 0.000 0.000 0.239 202 G HA3 0.420 4.380 3.960 0.000 0.000 0.239 202 G C 0.282 175.182 174.900 0.000 0.000 1.233 202 G CA 0.669 45.772 45.100 0.005 0.000 0.847 202 G HN 0.890 nan 8.290 nan 0.000 0.588 203 Q N -0.051 119.750 119.800 0.001 0.000 2.300 203 Q HA 0.311 4.651 4.340 0.000 0.000 0.280 203 Q C 0.427 176.422 176.000 -0.009 0.000 1.033 203 Q CA -0.032 55.772 55.803 0.001 0.000 0.903 203 Q CB 0.448 29.187 28.738 0.002 0.000 1.195 203 Q HN 0.414 nan 8.270 nan 0.000 0.386 209 A N 1.684 124.499 122.820 -0.009 0.000 2.511 209 A HA 0.567 4.887 4.320 0.000 0.000 0.242 209 A C -0.045 177.527 177.584 -0.021 0.000 1.069 209 A CA 0.493 52.520 52.037 -0.016 0.000 0.763 209 A CB 0.395 19.381 19.000 -0.023 0.000 1.001 209 A HN 0.470 nan 8.150 nan 0.000 0.498 210 T N 2.735 117.279 114.554 -0.018 0.000 2.771 210 T HA 0.476 4.826 4.350 0.000 0.000 0.281 210 T C 0.125 174.794 174.700 -0.051 0.000 0.982 210 T CA -0.319 61.770 62.100 -0.017 0.000 0.978 210 T CB 0.665 69.567 68.868 0.056 0.000 0.930 210 T HN 0.693 nan 8.240 nan 0.000 0.447 211 R N 2.687 123.134 120.500 -0.088 0.000 2.393 211 R HA 0.639 4.979 4.340 0.000 0.000 0.310 211 R C -1.555 174.659 176.300 -0.144 0.000 0.968 211 R CA -0.514 55.508 56.100 -0.129 0.000 0.867 211 R CB 0.750 30.898 30.300 -0.254 0.000 1.124 211 R HN 0.434 nan 8.270 nan 0.000 0.450 212 V N 4.600 124.425 119.914 -0.149 0.000 2.443 212 V HA 0.235 4.355 4.120 0.000 0.000 0.293 212 V C -0.453 175.542 176.094 -0.164 0.000 1.021 212 V CA -0.987 61.157 62.300 -0.260 0.000 0.848 212 V CB 1.508 32.973 31.823 -0.596 0.000 0.998 212 V HN 0.779 nan 8.190 nan 0.000 0.424 213 E N 2.700 122.822 120.200 -0.130 0.000 2.360 213 E HA 0.271 4.621 4.350 0.000 0.000 0.269 213 E C 1.179 177.736 176.600 -0.071 0.000 1.022 213 E CA 0.298 56.665 56.400 -0.055 0.000 0.887 213 E CB 1.742 31.411 29.700 -0.050 0.000 0.990 213 E HN 0.738 nan 8.360 nan 0.000 0.426 214 A N 4.069 126.867 122.820 -0.037 0.000 1.933 214 A HA -0.208 4.112 4.320 0.000 0.000 0.218 214 A C 1.705 179.285 177.584 -0.007 0.000 1.175 214 A CA 1.515 53.536 52.037 -0.026 0.000 0.628 214 A CB -0.320 18.665 19.000 -0.025 0.000 0.814 214 A HN 0.646 nan 8.150 nan 0.000 0.444 215 E N 0.757 120.956 120.200 -0.003 0.000 2.338 215 E HA -0.123 4.227 4.350 0.000 0.000 0.197 215 E C 1.604 178.204 176.600 -0.001 0.000 1.007 215 E CA 1.409 57.815 56.400 0.010 0.000 0.849 215 E CB -0.660 29.049 29.700 0.016 0.000 0.774 215 E HN 0.645 nan 8.360 nan 0.000 0.506 216 S N -0.362 115.322 115.700 -0.027 0.000 2.575 216 S HA 0.142 4.612 4.470 0.000 0.000 0.215 216 S C 1.059 175.642 174.600 -0.028 0.000 0.966 216 S CA -0.463 57.715 58.200 -0.036 0.000 0.911 216 S CB -0.309 62.850 63.200 -0.067 0.000 0.780 216 S HN 0.101 nan 8.310 nan 0.000 0.514 217 M N 1.518 121.112 119.600 -0.010 0.000 2.369 217 M HA 0.337 4.817 4.480 0.000 0.000 0.291 217 M C -0.047 176.298 176.300 0.075 0.000 1.178 217 M CA -0.417 54.910 55.300 0.045 0.000 0.996 217 M CB 0.794 33.452 32.600 0.098 0.000 1.472 217 M HN -0.084 nan 8.290 nan 0.000 0.496 218 T N 1.529 116.150 114.554 0.111 0.000 2.869 218 T HA 0.259 4.609 4.350 0.000 0.000 0.295 218 T C -0.159 174.592 174.700 0.085 0.000 0.987 218 T CA -0.475 61.678 62.100 0.088 0.000 1.109 218 T CB 0.406 69.329 68.868 0.092 0.000 0.932 218 T HN 0.381 nan 8.240 nan 0.000 0.518 219 K N 1.317 121.757 120.400 0.067 0.000 2.110 219 K HA 0.671 4.991 4.320 0.000 0.000 0.263 219 K C 0.283 176.916 176.600 0.055 0.000 0.975 219 K CA -0.765 55.562 56.287 0.066 0.000 0.895 219 K CB 1.631 34.169 32.500 0.063 0.000 1.060 219 K HN 0.752 nan 8.250 nan 0.000 0.448 220 G N -0.179 108.654 108.800 0.054 0.000 2.695 220 G HA2 0.662 4.622 3.960 0.000 0.000 0.290 220 G HA3 0.662 4.622 3.960 0.000 0.000 0.290 220 G C -0.546 174.372 174.900 0.030 0.000 1.410 220 G CA -0.315 44.806 45.100 0.035 0.000 0.844 220 G HN 0.789 nan 8.290 nan 0.000 0.478 221 G N -0.032 108.768 108.800 0.001 0.000 2.796 221 G HA2 0.045 4.005 3.960 0.000 0.000 0.571 221 G HA3 0.045 4.005 3.960 0.000 0.000 0.571 221 G C -1.100 173.745 174.900 -0.090 0.000 1.370 221 G CA 0.144 45.228 45.100 -0.026 0.000 0.856 221 G HN 0.777 nan 8.290 nan 0.000 0.538 222 P HA 0.023 nan 4.420 nan 0.000 0.220 222 P C 0.713 177.614 177.300 -0.664 0.000 1.148 222 P CA 1.990 64.765 63.100 -0.541 0.000 0.803 222 P CB -0.037 31.159 31.700 -0.839 0.000 0.782 223 Y N -2.625 117.729 120.300 0.089 0.000 2.590 223 Y HA 0.193 4.743 4.550 0.000 0.000 0.263 223 Y C 0.824 176.869 175.900 0.243 0.000 1.069 223 Y CA -0.482 57.688 58.100 0.116 0.000 1.242 223 Y CB -0.868 37.647 38.460 0.093 0.000 1.357 223 Y HN -0.303 nan 8.280 nan 0.000 0.556 224 T N 1.741 116.489 114.554 0.323 0.000 2.923 224 T HA 0.225 4.575 4.350 0.000 0.000 0.304 224 T C 0.304 175.151 174.700 0.246 0.000 1.044 224 T CA 0.883 63.144 62.100 0.267 0.000 1.141 224 T CB 0.392 69.350 68.868 0.149 0.000 1.023 224 T HN 0.298 nan 8.240 nan 0.000 0.533 225 S N 2.837 118.688 115.700 0.251 0.000 2.565 225 S HA 0.439 4.909 4.470 0.000 0.000 0.269 225 S C -1.073 173.605 174.600 0.130 0.000 1.153 225 S CA -1.117 57.203 58.200 0.200 0.000 0.835 225 S CB 1.083 64.446 63.200 0.272 0.000 1.122 225 S HN 0.538 nan 8.310 nan 0.000 0.462 226 N N 1.336 120.085 118.700 0.082 0.000 2.467 226 N HA 0.628 5.368 4.740 0.000 0.000 0.262 226 N C -0.112 175.405 175.510 0.011 0.000 1.234 226 N CA 0.078 53.153 53.050 0.042 0.000 0.952 226 N CB 0.389 38.894 38.487 0.031 0.000 1.158 226 N HN 0.792 nan 8.380 nan 0.000 0.463 227 I N -4.080 116.471 120.570 -0.031 0.000 3.102 227 I HA 0.502 4.672 4.170 0.000 0.000 0.310 227 I C 0.363 176.432 176.117 -0.081 0.000 1.246 227 I CA -0.835 60.401 61.300 -0.107 0.000 0.979 227 I CB 2.313 40.134 38.000 -0.298 0.000 1.267 227 I HN 0.453 nan 8.210 nan 0.000 0.451 228 T N -1.903 112.586 114.554 -0.108 0.000 3.004 228 T HA 0.253 4.603 4.350 0.000 0.000 0.266 228 T C 0.472 175.100 174.700 -0.120 0.000 0.986 228 T CA 0.042 62.101 62.100 -0.069 0.000 0.902 228 T CB 0.036 68.880 68.868 -0.041 0.000 1.118 228 T HN 0.637 nan 8.240 nan 0.000 0.522 229 S N 2.311 117.872 115.700 -0.232 0.000 2.557 229 S HA 0.562 5.032 4.470 0.000 0.000 0.291 229 S C -2.437 171.827 174.600 -0.559 0.000 1.116 229 S CA -1.441 56.583 58.200 -0.294 0.000 0.992 229 S CB 2.073 65.161 63.200 -0.187 0.000 1.028 229 S HN 0.022 nan 8.310 nan 0.000 0.484 230 P HA 0.246 nan 4.420 nan 0.000 0.253 230 P C -0.593 176.456 177.300 -0.420 0.000 1.260 230 P CA 0.156 62.961 63.100 -0.493 0.000 0.800 230 P CB -0.562 30.878 31.700 -0.433 0.000 1.162 231 F N -3.200 116.706 119.950 -0.074 0.000 2.773 231 F HA 0.424 4.951 4.527 0.000 0.000 0.314 231 F C -0.613 175.147 175.800 -0.067 0.000 1.160 231 F CA -2.186 55.786 58.000 -0.045 0.000 0.920 231 F CB -0.339 38.647 39.000 -0.023 0.000 1.323 231 F HN -0.423 nan 8.300 nan 0.000 0.457 232 N N 0.950 119.801 118.700 0.252 0.000 2.452 232 N HA 0.524 5.264 4.740 0.000 0.000 0.266 232 N C 0.240 175.872 175.510 0.205 0.000 1.209 232 N CA 1.025 54.166 53.050 0.151 0.000 0.929 232 N CB 1.021 39.559 38.487 0.085 0.000 1.063 232 N HN 1.110 nan 8.380 nan 0.000 0.472 233 G N 0.226 109.121 108.800 0.159 0.000 2.485 233 G HA2 0.353 4.313 3.960 0.000 0.000 0.182 233 G HA3 0.353 4.313 3.960 0.000 0.000 0.182 233 G C -1.599 173.349 174.900 0.079 0.000 1.172 233 G CA -0.247 44.935 45.100 0.137 0.000 0.996 233 G HN 0.386 nan 8.290 nan 0.000 0.496 234 V N -0.024 119.941 119.914 0.084 0.000 3.078 234 V HA 0.838 4.958 4.120 0.000 0.000 0.311 234 V C -0.405 175.706 176.094 0.028 0.000 1.138 234 V CA -0.045 62.283 62.300 0.046 0.000 1.007 234 V CB 1.906 33.760 31.823 0.051 0.000 1.045 234 V HN 1.709 nan 8.190 nan 0.000 0.432 235 A N 3.745 126.546 122.820 -0.031 0.000 2.350 235 A HA 0.922 5.242 4.320 0.000 0.000 0.324 235 A C -1.304 176.143 177.584 -0.229 0.000 1.118 235 A CA -0.550 51.395 52.037 -0.153 0.000 0.783 235 A CB 1.112 19.837 19.000 -0.459 0.000 1.236 235 A HN 0.725 nan 8.150 nan 0.000 0.457 236 L N 2.192 123.296 121.223 -0.199 0.000 2.319 236 L HA 0.412 4.752 4.340 0.000 0.000 0.281 236 L C -0.494 176.288 176.870 -0.147 0.000 1.005 236 L CA -0.267 54.524 54.840 -0.081 0.000 0.828 236 L CB 1.055 43.147 42.059 0.056 0.000 1.227 236 L HN 0.940 nan 8.230 nan 0.000 0.415 237 Y N 1.627 121.998 120.300 0.118 0.000 2.535 237 Y HA 0.488 5.038 4.550 0.000 0.000 0.266 237 Y C 1.049 176.939 175.900 -0.016 0.000 1.088 237 Y CA -0.069 58.052 58.100 0.035 0.000 1.285 237 Y CB 0.764 39.228 38.460 0.006 0.000 1.166 237 Y HN 0.622 nan 8.280 nan 0.000 0.525 238 A N -0.451 122.501 122.820 0.220 0.000 2.566 238 A HA 0.493 4.813 4.320 0.000 0.000 0.292 238 A C -1.087 176.543 177.584 0.076 0.000 1.112 238 A CA -0.963 51.157 52.037 0.137 0.000 0.707 238 A CB 0.628 19.812 19.000 0.306 0.000 1.302 238 A HN 0.026 nan 8.150 nan 0.000 0.409 239 N N 0.331 119.047 118.700 0.026 0.000 2.412 239 N HA 0.340 5.080 4.740 0.000 0.000 0.258 239 N C 1.179 176.712 175.510 0.037 0.000 1.236 239 N CA 1.947 55.011 53.050 0.023 0.000 0.882 239 N CB 0.940 39.429 38.487 0.004 0.000 1.066 239 N HN 1.601 nan 8.380 nan 0.000 0.465 240 G N 1.738 110.562 108.800 0.040 0.000 2.234 240 G HA2 -0.239 3.721 3.960 0.000 0.000 0.235 240 G HA3 -0.239 3.721 3.960 0.000 0.000 0.235 240 G C -0.242 174.685 174.900 0.045 0.000 0.997 240 G CA -0.231 44.887 45.100 0.031 0.000 0.623 240 G HN 0.571 nan 8.290 nan 0.000 0.514 241 D N 1.504 121.947 120.400 0.072 0.000 2.425 241 D HA 0.507 5.147 4.640 0.000 0.000 0.247 241 D C 0.580 176.932 176.300 0.087 0.000 1.147 241 D CA 0.976 55.033 54.000 0.095 0.000 0.879 241 D CB 0.915 41.805 40.800 0.150 0.000 1.179 241 D HN 0.900 nan 8.370 nan 0.000 0.456 242 N N -1.273 117.477 118.700 0.083 0.000 2.859 242 N HA 0.495 5.235 4.740 0.000 0.000 0.250 242 N C -1.671 173.892 175.510 0.088 0.000 1.341 242 N CA -0.980 52.120 53.050 0.083 0.000 0.881 242 N CB 1.211 39.739 38.487 0.069 0.000 1.516 242 N HN 0.062 nan 8.380 nan 0.000 0.503 243 V N -1.436 118.540 119.914 0.104 0.000 2.769 243 V HA 0.992 5.112 4.120 0.000 0.000 0.312 243 V C -0.318 175.876 176.094 0.166 0.000 1.061 243 V CA -0.474 61.901 62.300 0.125 0.000 0.931 243 V CB 1.039 32.936 31.823 0.122 0.000 1.010 243 V HN 1.122 nan 8.190 nan 0.000 0.433 244 S N 3.173 118.992 115.700 0.199 0.000 2.537 244 S HA 0.951 5.421 4.470 0.000 0.000 0.270 244 S C -1.106 173.685 174.600 0.319 0.000 1.142 244 S CA -0.656 57.662 58.200 0.197 0.000 0.870 244 S CB 2.038 65.290 63.200 0.087 0.000 1.112 244 S HN 2.155 nan 8.310 nan 0.000 0.466 245 F N -0.756 119.237 119.950 0.071 0.000 2.678 245 F HA 0.629 5.156 4.527 0.000 0.000 0.308 245 F C -1.187 174.670 175.800 0.095 0.000 1.118 245 F CA -1.109 56.934 58.000 0.071 0.000 0.959 245 F CB 0.766 39.806 39.000 0.066 0.000 1.305 245 F HN 0.544 nan 8.300 nan 0.000 0.443 246 N N 1.332 120.116 118.700 0.140 0.000 2.499 246 N HA 0.247 4.987 4.740 0.000 0.000 0.281 246 N C -1.583 174.023 175.510 0.161 0.000 1.098 246 N CA -0.226 52.864 53.050 0.067 0.000 0.979 246 N CB 1.112 39.642 38.487 0.072 0.000 1.121 246 N HN 0.890 nan 8.380 nan 0.000 0.466 247 H N -0.740 118.284 119.070 -0.076 0.000 2.768 247 H HA 0.264 4.820 4.556 0.000 0.000 0.371 247 H C -0.990 174.185 175.328 -0.255 0.000 1.151 247 H CA -0.551 55.389 56.048 -0.179 0.000 1.165 247 H CB 1.390 30.884 29.762 -0.447 0.000 1.722 247 H HN 0.324 nan 8.280 nan 0.000 0.543 248 S N 4.823 120.061 115.700 -0.769 0.000 2.415 248 S HA 0.279 4.749 4.470 0.000 0.000 0.313 248 S C -1.114 173.177 174.600 -0.515 0.000 1.067 248 S CA -0.608 57.324 58.200 -0.447 0.000 1.099 248 S CB -0.867 62.149 63.200 -0.308 0.000 0.991 248 S HN 0.404 nan 8.310 nan 0.000 0.491 249 F N 3.403 123.361 119.950 0.013 0.000 2.444 249 F HA 0.234 4.761 4.527 0.000 0.000 0.360 249 F C 1.932 177.793 175.800 0.102 0.000 1.106 249 F CA -0.418 57.670 58.000 0.146 0.000 1.170 249 F CB 1.159 40.285 39.000 0.209 0.000 1.113 249 F HN 0.628 nan 8.300 nan 0.000 0.521 250 T N -0.973 113.704 114.554 0.206 0.000 3.069 250 T HA 0.173 4.523 4.350 0.000 0.000 0.252 250 T C 0.210 174.994 174.700 0.141 0.000 1.053 250 T CA -0.279 61.897 62.100 0.126 0.000 0.964 250 T CB -0.298 68.603 68.868 0.055 0.000 1.005 250 T HN 0.575 nan 8.240 nan 0.000 0.532 251 K N -0.751 119.779 120.400 0.216 0.000 2.466 251 K HA 0.839 5.159 4.320 0.000 0.000 0.260 251 K C 0.565 177.278 176.600 0.188 0.000 1.011 251 K CA -0.782 55.599 56.287 0.157 0.000 0.871 251 K CB 1.424 33.991 32.500 0.112 0.000 1.404 251 K HN -0.183 nan 8.250 nan 0.000 0.450 252 A N 0.877 123.710 122.820 0.022 0.000 2.132 252 A HA 0.130 4.450 4.320 0.000 0.000 0.213 252 A C -0.317 176.928 177.584 -0.564 0.000 1.154 252 A CA 0.430 52.365 52.037 -0.170 0.000 0.753 252 A CB -0.677 18.252 19.000 -0.118 0.000 0.826 252 A HN 0.759 nan 8.150 nan 0.000 0.469 253 N N -1.134 117.392 118.700 -0.290 0.000 2.225 253 N HA 0.637 5.377 4.740 0.000 0.000 0.298 253 N C -1.249 174.309 175.510 0.081 0.000 1.076 253 N CA -0.263 52.651 53.050 -0.227 0.000 0.792 253 N CB 2.129 40.569 38.487 -0.078 0.000 1.498 253 N HN 0.035 nan 8.380 nan 0.000 0.474 254 S N -0.370 115.459 115.700 0.216 0.000 2.607 254 S HA 0.665 5.135 4.470 0.000 0.000 0.273 254 S C -1.190 173.471 174.600 0.102 0.000 1.148 254 S CA -0.964 57.332 58.200 0.161 0.000 0.833 254 S CB 1.462 64.713 63.200 0.086 0.000 1.130 254 S HN 0.583 nan 8.310 nan 0.000 0.470 255 S N 0.681 116.366 115.700 -0.025 0.000 2.509 255 S HA 0.820 5.290 4.470 0.000 0.000 0.297 255 S C -1.247 173.284 174.600 -0.116 0.000 1.118 255 S CA -0.607 57.633 58.200 0.066 0.000 1.074 255 S CB 0.244 63.488 63.200 0.073 0.000 1.038 255 S HN 0.411 nan 8.310 nan 0.000 0.498 256 F N 1.170 121.248 119.950 0.215 0.000 2.449 256 F HA 0.513 5.040 4.527 0.000 0.000 0.342 256 F C 0.436 176.463 175.800 0.379 0.000 1.127 256 F CA -0.581 57.600 58.000 0.303 0.000 0.975 256 F CB 2.049 41.284 39.000 0.392 0.000 1.146 256 F HN 0.556 nan 8.300 nan 0.000 0.444 257 S N 4.324 120.257 115.700 0.390 0.000 2.594 257 S HA 0.508 4.978 4.470 0.000 0.000 0.322 257 S C -1.053 173.656 174.600 0.181 0.000 1.085 257 S CA -0.441 57.937 58.200 0.297 0.000 1.116 257 S CB 0.841 64.162 63.200 0.201 0.000 0.979 257 S HN 0.469 nan 8.310 nan 0.000 0.465 258 L N 4.514 125.772 121.223 0.058 0.000 2.287 258 L HA 0.533 4.873 4.340 0.000 0.000 0.287 258 L C 0.042 176.846 176.870 -0.110 0.000 1.022 258 L CA -0.434 54.278 54.840 -0.214 0.000 0.814 258 L CB 0.909 42.506 42.059 -0.771 0.000 1.217 258 L HN 0.560 nan 8.230 nan 0.000 0.420 259 R N 3.773 123.982 120.500 -0.486 0.000 2.216 259 R HA 0.679 5.019 4.340 0.000 0.000 0.332 259 R C -0.270 175.646 176.300 -0.639 0.000 1.056 259 R CA 0.290 56.052 56.100 -0.564 0.000 0.901 259 R CB 0.494 30.142 30.300 -1.087 0.000 1.039 259 R HN 0.914 nan 8.270 nan 0.000 0.456 260 G N 1.388 109.851 108.800 -0.562 0.000 2.706 260 G HA2 0.724 4.684 3.960 0.000 0.000 0.307 260 G HA3 0.724 4.684 3.960 0.000 0.000 0.307 260 G C -1.875 172.640 174.900 -0.641 0.000 1.307 260 G CA -0.144 44.429 45.100 -0.878 0.000 0.790 260 G HN 0.792 nan 8.290 nan 0.000 0.503 261 A N -1.016 121.453 122.820 -0.586 0.000 2.597 261 A HA 0.817 5.137 4.320 0.000 0.000 0.292 261 A C -0.227 177.214 177.584 -0.237 0.000 1.057 261 A CA 0.353 52.278 52.037 -0.187 0.000 0.674 261 A CB 0.994 20.009 19.000 0.024 0.000 1.278 261 A HN 1.857 nan 8.150 nan 0.000 0.416 262 S N -0.112 115.506 115.700 -0.137 0.000 2.600 262 S HA 0.203 4.673 4.470 0.000 0.000 0.265 262 S C 1.366 175.702 174.600 -0.439 0.000 1.325 262 S CA 0.195 58.244 58.200 -0.251 0.000 1.002 262 S CB 0.195 63.303 63.200 -0.153 0.000 0.921 262 S HN 0.966 nan 8.310 nan 0.000 0.554 263 N N 1.700 120.050 118.700 -0.582 0.000 2.494 263 N HA -0.019 4.721 4.740 0.000 0.000 0.182 263 N C 0.147 175.540 175.510 -0.195 0.000 1.076 263 N CA 0.488 53.198 53.050 -0.567 0.000 0.908 263 N CB -0.770 37.442 38.487 -0.458 0.000 0.967 263 N HN 0.686 nan 8.380 nan 0.000 0.449 264 N N -0.729 117.889 118.700 -0.136 0.000 3.574 264 N HA 0.149 4.889 4.740 0.000 0.000 0.340 264 N C 0.009 175.481 175.510 -0.064 0.000 1.650 264 N CA 0.035 53.040 53.050 -0.074 0.000 0.762 264 N CB 0.132 38.608 38.487 -0.018 0.000 2.206 264 N HN -0.109 nan 8.380 nan 0.000 0.621 265 S N -1.850 113.834 115.700 -0.027 0.000 2.558 265 S HA 0.198 4.668 4.470 0.000 0.000 0.217 265 S C 0.081 174.681 174.600 0.001 0.000 0.975 265 S CA -0.352 57.841 58.200 -0.012 0.000 0.912 265 S CB -0.757 62.447 63.200 0.007 0.000 0.776 265 S HN 0.474 nan 8.310 nan 0.000 0.526 266 N N 2.148 120.857 118.700 0.015 0.000 2.503 266 N HA 0.219 4.959 4.740 0.000 0.000 0.267 266 N C -0.524 174.909 175.510 -0.128 0.000 1.214 266 N CA -0.109 52.948 53.050 0.013 0.000 0.959 266 N CB 0.536 39.108 38.487 0.142 0.000 1.142 266 N HN 0.388 nan 8.380 nan 0.000 0.455 267 M N 1.766 121.249 119.600 -0.194 0.000 2.184 267 M HA 0.241 4.721 4.480 0.000 0.000 0.351 267 M C -0.408 175.362 176.300 -0.883 0.000 1.395 267 M CA -0.330 54.781 55.300 -0.317 0.000 1.117 267 M CB 0.299 32.807 32.600 -0.154 0.000 1.708 267 M HN 0.527 nan 8.290 nan 0.000 0.468 268 A N 6.525 128.838 122.820 -0.846 0.000 2.290 268 A HA 0.623 4.943 4.320 0.000 0.000 0.310 268 A C -0.578 176.500 177.584 -0.844 0.000 1.202 268 A CA -0.655 50.537 52.037 -1.409 0.000 0.837 268 A CB 0.633 19.263 19.000 -0.617 0.000 1.139 268 A HN 0.954 nan 8.150 nan 0.000 0.509 269 R N 1.208 121.135 120.500 -0.954 0.000 2.562 269 R HA 0.618 4.958 4.340 0.000 0.000 0.298 269 R C -1.549 174.683 176.300 -0.113 0.000 0.961 269 R CA -0.514 55.295 56.100 -0.486 0.000 0.881 269 R CB 2.233 32.273 30.300 -0.432 0.000 1.159 269 R HN 0.472 nan 8.270 nan 0.000 0.450 270 V N 3.086 122.977 119.914 -0.038 0.000 2.483 270 V HA 0.202 4.322 4.120 0.000 0.000 0.297 270 V C -0.797 175.373 176.094 0.126 0.000 1.027 270 V CA -0.971 61.411 62.300 0.136 0.000 0.855 270 V CB 2.010 33.987 31.823 0.256 0.000 0.995 270 V HN 0.681 nan 8.190 nan 0.000 0.424 271 D N 3.365 123.812 120.400 0.078 0.000 2.256 271 D HA 0.370 5.010 4.640 0.000 0.000 0.250 271 D C -0.228 176.113 176.300 0.069 0.000 1.093 271 D CA -0.243 53.761 54.000 0.007 0.000 0.882 271 D CB 2.102 42.892 40.800 -0.017 0.000 1.185 271 D HN 0.351 nan 8.370 nan 0.000 0.437 272 L N 3.267 124.471 121.223 -0.032 0.000 2.281 272 L HA 0.265 4.605 4.340 0.000 0.000 0.285 272 L C -0.172 176.626 176.870 -0.119 0.000 1.074 272 L CA 0.044 54.856 54.840 -0.048 0.000 0.817 272 L CB 0.174 42.074 42.059 -0.266 0.000 1.168 272 L HN 0.204 nan 8.230 nan 0.000 0.434 273 R N 6.260 126.706 120.500 -0.090 0.000 2.562 273 R HA 0.622 4.962 4.340 0.000 0.000 0.298 273 R C -1.158 175.061 176.300 -0.135 0.000 0.961 273 R CA -0.780 55.258 56.100 -0.104 0.000 0.881 273 R CB 1.893 32.160 30.300 -0.056 0.000 1.159 273 R HN 0.608 nan 8.270 nan 0.000 0.450 274 I N 1.143 121.629 120.570 -0.141 0.000 2.410 274 I HA 0.223 4.393 4.170 0.000 0.000 0.286 274 I C 0.825 176.896 176.117 -0.076 0.000 1.009 274 I CA -0.259 60.962 61.300 -0.131 0.000 1.111 274 I CB 2.034 39.917 38.000 -0.196 0.000 1.262 274 I HN 0.973 nan 8.210 nan 0.000 0.443 275 G N 4.315 113.088 108.800 -0.045 0.000 2.283 275 G HA2 -0.177 3.783 3.960 0.000 0.000 0.280 275 G HA3 -0.177 3.783 3.960 0.000 0.000 0.280 275 G C 0.980 175.865 174.900 -0.025 0.000 1.029 275 G CA 0.704 45.791 45.100 -0.023 0.000 0.840 275 G HN 1.479 nan 8.290 nan 0.000 0.505 276 G N -2.207 106.574 108.800 -0.032 0.000 2.195 276 G HA2 -0.147 3.813 3.960 0.000 0.000 0.246 276 G HA3 -0.147 3.813 3.960 0.000 0.000 0.246 276 G C 0.196 175.077 174.900 -0.031 0.000 0.984 276 G CA 1.083 46.168 45.100 -0.025 0.000 0.633 276 G HN 1.313 nan 8.290 nan 0.000 0.525 277 Q N 0.399 120.173 119.800 -0.043 0.000 2.293 277 Q HA 0.617 4.957 4.340 0.000 0.000 0.261 277 Q C 0.016 175.977 176.000 -0.066 0.000 0.960 277 Q CA -0.731 55.044 55.803 -0.047 0.000 0.882 277 Q CB 0.903 29.614 28.738 -0.045 0.000 1.275 277 Q HN 0.341 nan 8.270 nan 0.000 0.445 278 N N 1.669 120.333 118.700 -0.060 0.000 2.440 278 N HA -0.016 4.724 4.740 0.000 0.000 0.265 278 N C -0.018 175.436 175.510 -0.093 0.000 1.239 278 N CA 0.310 53.315 53.050 -0.075 0.000 0.909 278 N CB 0.521 38.972 38.487 -0.060 0.000 1.066 278 N HN 0.374 nan 8.380 nan 0.000 0.474 279 R N 1.895 122.314 120.500 -0.134 0.000 2.404 279 R HA 0.411 4.751 4.340 0.000 0.000 0.237 279 R C 0.388 176.589 176.300 -0.165 0.000 0.907 279 R CA -0.078 55.934 56.100 -0.147 0.000 1.063 279 R CB 0.023 30.204 30.300 -0.198 0.000 1.134 279 R HN 0.707 nan 8.270 nan 0.000 0.529 280 G N -0.870 107.815 108.800 -0.192 0.000 2.337 280 G HA2 0.117 4.077 3.960 0.000 0.000 0.298 280 G HA3 0.117 4.077 3.960 0.000 0.000 0.298 280 G C -1.468 173.252 174.900 -0.299 0.000 1.335 280 G CA -0.713 44.257 45.100 -0.217 0.000 0.875 280 G HN -0.109 nan 8.290 nan 0.000 0.579 281 T N 0.629 114.991 114.554 -0.321 0.000 2.848 281 T HA 0.618 4.968 4.350 0.000 0.000 0.285 281 T C -0.844 173.502 174.700 -0.590 0.000 0.995 281 T CA -0.179 61.671 62.100 -0.417 0.000 0.970 281 T CB 1.002 69.622 68.868 -0.414 0.000 0.976 281 T HN 0.389 nan 8.240 nan 0.000 0.441 282 F N 2.340 122.008 119.950 -0.470 0.000 2.410 282 F HA 0.469 4.996 4.527 0.000 0.000 0.348 282 F C -0.142 174.997 175.800 -1.101 0.000 1.106 282 F CA -0.726 56.816 58.000 -0.764 0.000 1.163 282 F CB 0.663 39.455 39.000 -0.346 0.000 1.129 282 F HN 0.488 nan 8.300 nan 0.000 0.516 283 Y N 2.929 122.423 120.300 -1.343 0.000 2.328 283 Y HA 0.438 4.988 4.550 0.000 0.000 0.337 283 Y C -0.833 174.489 175.900 -0.964 0.000 0.966 283 Y CA -0.977 56.581 58.100 -0.902 0.000 1.136 283 Y CB 0.925 39.009 38.460 -0.627 0.000 1.170 283 Y HN 0.387 nan 8.280 nan 0.000 0.470 284 F N 1.483 121.384 119.950 -0.082 0.000 2.366 284 F HA 0.378 4.905 4.527 0.000 0.000 0.366 284 F C 1.111 176.872 175.800 -0.066 0.000 1.096 284 F CA -0.679 57.301 58.000 -0.033 0.000 1.060 284 F CB 1.539 40.494 39.000 -0.076 0.000 1.282 284 F HN 0.771 nan 8.300 nan 0.000 0.450 285 G N 1.036 109.903 108.800 0.111 0.000 2.744 285 G HA2 0.001 3.961 3.960 0.000 0.000 0.211 285 G HA3 0.001 3.961 3.960 0.000 0.000 0.211 285 G C 0.023 174.952 174.900 0.050 0.000 1.143 285 G CA 0.402 45.533 45.100 0.052 0.000 0.788 285 G HN 0.446 nan 8.290 nan 0.000 0.534 286 D N -2.259 118.192 120.400 0.086 0.000 2.596 286 D HA 0.152 4.792 4.640 0.000 0.000 0.262 286 D C 0.891 177.190 176.300 -0.002 0.000 1.210 286 D CA -0.481 53.565 54.000 0.075 0.000 0.873 286 D CB 1.033 41.980 40.800 0.245 0.000 1.408 286 D HN 0.009 nan 8.370 nan 0.000 0.441 287 Q N 0.126 119.836 119.800 -0.149 0.000 2.472 287 Q HA -0.057 4.283 4.340 0.000 0.000 0.208 287 Q C -0.330 175.509 176.000 -0.269 0.000 0.958 287 Q CA 0.729 56.372 55.803 -0.267 0.000 0.932 287 Q CB -0.143 28.357 28.738 -0.395 0.000 1.007 287 Q HN 0.439 nan 8.270 nan 0.000 0.508 288 Y N 2.238 122.575 120.300 0.062 0.000 2.326 288 Y HA 0.390 4.940 4.550 0.000 0.000 0.337 288 Y C -1.948 174.027 175.900 0.126 0.000 1.023 288 Y CA -2.793 55.355 58.100 0.080 0.000 1.143 288 Y CB 0.850 39.355 38.460 0.074 0.000 1.183 288 Y HN 0.025 nan 8.280 nan 0.000 0.485 289 P HA 0.067 nan 4.420 nan 0.000 0.261 289 P C -0.833 176.615 177.300 0.247 0.000 1.173 289 P CA 0.496 63.775 63.100 0.299 0.000 0.760 289 P CB 0.560 32.477 31.700 0.362 0.000 0.783 290 A N 2.760 125.729 122.820 0.248 0.000 2.556 290 A HA 0.621 4.941 4.320 0.000 0.000 0.294 290 A C -1.269 176.486 177.584 0.285 0.000 1.091 290 A CA -0.567 51.631 52.037 0.269 0.000 0.704 290 A CB 1.420 20.626 19.000 0.343 0.000 1.300 290 A HN 0.251 nan 8.150 nan 0.000 0.406 291 V N 1.663 121.703 119.914 0.210 0.000 2.313 291 V HA 0.288 4.408 4.120 0.000 0.000 0.278 291 V C -1.082 175.125 176.094 0.189 0.000 1.017 291 V CA -0.261 62.141 62.300 0.169 0.000 0.823 291 V CB 0.484 32.363 31.823 0.094 0.000 1.010 291 V HN 0.739 nan 8.190 nan 0.000 0.443 292 Y N 3.439 123.838 120.300 0.166 0.000 2.326 292 Y HA 0.514 5.064 4.550 0.000 0.000 0.337 292 Y C 0.645 176.710 175.900 0.275 0.000 1.023 292 Y CA 0.062 58.236 58.100 0.124 0.000 1.143 292 Y CB 1.472 39.887 38.460 -0.076 0.000 1.183 292 Y HN 0.589 nan 8.280 nan 0.000 0.485 293 T N 7.768 122.262 114.554 -0.101 0.000 2.779 293 T HA 0.482 4.832 4.350 0.000 0.000 0.280 293 T C -0.397 174.384 174.700 0.136 0.000 0.987 293 T CA -0.475 61.706 62.100 0.134 0.000 0.966 293 T CB 0.258 69.144 68.868 0.030 0.000 0.933 293 T HN 0.459 nan 8.240 nan 0.000 0.442 294 I N 4.307 125.055 120.570 0.296 0.000 2.306 294 I HA 0.306 4.476 4.170 0.000 0.000 0.288 294 I C 0.434 176.677 176.117 0.210 0.000 1.036 294 I CA -0.718 60.676 61.300 0.157 0.000 1.221 294 I CB 0.702 38.674 38.000 -0.046 0.000 1.385 294 I HN 0.430 nan 8.210 nan 0.000 0.472 295 N N 4.375 123.154 118.700 0.132 0.000 2.476 295 N HA 0.247 4.987 4.740 0.000 0.000 0.275 295 N C -0.077 175.503 175.510 0.118 0.000 1.190 295 N CA -0.218 52.907 53.050 0.124 0.000 0.977 295 N CB 0.764 39.292 38.487 0.068 0.000 1.200 295 N HN 0.563 nan 8.380 nan 0.000 0.515 296 N N -0.574 118.191 118.700 0.108 0.000 2.758 296 N HA -0.164 4.576 4.740 0.000 0.000 0.248 296 N C -1.009 174.553 175.510 0.086 0.000 1.076 296 N CA 0.169 53.265 53.050 0.076 0.000 0.696 296 N CB -0.886 37.628 38.487 0.045 0.000 0.979 296 N HN 0.347 nan 8.380 nan 0.000 0.550 297 I N 0.877 121.545 120.570 0.164 0.000 2.312 297 I HA 0.138 4.308 4.170 0.000 0.000 0.291 297 I C 0.653 176.809 176.117 0.066 0.000 1.031 297 I CA -0.337 61.064 61.300 0.168 0.000 1.293 297 I CB 0.742 38.945 38.000 0.338 0.000 1.403 297 I HN 0.187 nan 8.210 nan 0.000 0.484 298 N N 5.771 124.448 118.700 -0.038 0.000 2.469 298 N HA 0.151 4.891 4.740 0.000 0.000 0.239 298 N C 0.536 175.939 175.510 -0.178 0.000 1.053 298 N CA -0.210 52.737 53.050 -0.172 0.000 0.937 298 N CB 0.250 38.681 38.487 -0.092 0.000 1.163 298 N HN 0.520 nan 8.380 nan 0.000 0.509 299 H N 1.823 120.840 119.070 -0.089 0.000 3.046 299 H HA 0.450 5.006 4.556 0.000 0.000 0.262 299 H C 0.946 176.189 175.328 -0.141 0.000 1.044 299 H CA -0.198 55.748 56.048 -0.170 0.000 1.209 299 H CB -0.019 29.517 29.762 -0.376 0.000 1.507 299 H HN 0.546 nan 8.280 nan 0.000 0.507 300 G N 0.872 109.562 108.800 -0.183 0.000 2.733 300 G HA2 -0.219 3.741 3.960 0.000 0.000 0.686 300 G HA3 -0.219 3.741 3.960 0.000 0.000 0.686 300 G C -0.472 174.514 174.900 0.144 0.000 1.373 300 G CA -0.399 44.688 45.100 -0.022 0.000 0.838 300 G HN 0.380 nan 8.290 nan 0.000 0.588 301 I N 1.736 122.376 120.570 0.116 0.000 2.588 301 I HA 0.521 4.691 4.170 0.000 0.000 0.283 301 I C 1.217 177.439 176.117 0.174 0.000 1.119 301 I CA 1.474 62.880 61.300 0.177 0.000 1.419 301 I CB 0.848 38.906 38.000 0.098 0.000 1.394 301 I HN 1.565 nan 8.210 nan 0.000 0.562 302 G N 5.230 114.169 108.800 0.232 0.000 2.345 302 G HA2 -0.064 3.896 3.960 0.000 0.000 0.310 302 G HA3 -0.064 3.896 3.960 0.000 0.000 0.310 302 G C -1.467 173.578 174.900 0.241 0.000 1.476 302 G CA -0.895 44.312 45.100 0.177 0.000 0.978 302 G HN 0.530 nan 8.290 nan 0.000 0.656 303 N N 0.975 119.763 118.700 0.148 0.000 2.430 303 N HA 0.382 5.122 4.740 0.000 0.000 0.265 303 N C -0.479 175.128 175.510 0.161 0.000 1.100 303 N CA 0.401 53.528 53.050 0.127 0.000 0.961 303 N CB 0.929 39.448 38.487 0.052 0.000 1.075 303 N HN 0.542 nan 8.380 nan 0.000 0.478 304 Q N 1.442 121.384 119.800 0.236 0.000 2.377 304 Q HA 0.322 4.662 4.340 0.000 0.000 0.279 304 Q C -1.162 174.934 176.000 0.159 0.000 1.049 304 Q CA -0.877 55.047 55.803 0.202 0.000 0.825 304 Q CB 2.388 31.250 28.738 0.208 0.000 1.401 304 Q HN 0.377 nan 8.270 nan 0.000 0.404 305 L N 1.938 123.193 121.223 0.053 0.000 2.313 305 L HA 0.309 4.649 4.340 0.000 0.000 0.282 305 L C -1.139 175.677 176.870 -0.090 0.000 1.092 305 L CA -0.136 54.686 54.840 -0.031 0.000 0.831 305 L CB 1.079 43.128 42.059 -0.018 0.000 1.159 305 L HN 0.438 nan 8.230 nan 0.000 0.442 306 V N 5.614 125.362 119.914 -0.276 0.000 2.383 306 V HA 0.377 4.497 4.120 0.000 0.000 0.275 306 V C 0.027 175.988 176.094 -0.221 0.000 1.036 306 V CA -0.575 61.530 62.300 -0.325 0.000 0.889 306 V CB 0.988 32.416 31.823 -0.658 0.000 0.985 306 V HN 0.766 nan 8.190 nan 0.000 0.459 307 E N 4.870 125.019 120.200 -0.085 0.000 2.195 307 E HA 0.646 4.996 4.350 0.000 0.000 0.271 307 E C -1.233 175.405 176.600 0.064 0.000 0.923 307 E CA -0.746 55.657 56.400 0.005 0.000 0.790 307 E CB 2.505 32.208 29.700 0.006 0.000 1.155 307 E HN 0.519 nan 8.360 nan 0.000 0.402 308 L N 4.243 125.534 121.223 0.113 0.000 2.318 308 L HA 0.578 4.918 4.340 0.000 0.000 0.277 308 L C -0.651 176.289 176.870 0.117 0.000 1.008 308 L CA -0.436 54.490 54.840 0.142 0.000 0.846 308 L CB 0.811 42.953 42.059 0.138 0.000 1.220 308 L HN 0.450 nan 8.230 nan 0.000 0.423 309 I N 2.621 123.258 120.570 0.111 0.000 2.686 309 I HA 0.507 4.677 4.170 0.000 0.000 0.295 309 I C -0.995 175.186 176.117 0.107 0.000 1.114 309 I CA -0.742 60.614 61.300 0.093 0.000 1.038 309 I CB 2.567 40.605 38.000 0.062 0.000 1.238 309 I HN 0.155 nan 8.210 nan 0.000 0.420 310 V N 5.759 125.743 119.914 0.116 0.000 2.432 310 V HA 0.320 4.440 4.120 0.000 0.000 0.275 310 V C 0.868 177.019 176.094 0.097 0.000 1.043 310 V CA 0.300 62.688 62.300 0.146 0.000 0.925 310 V CB 1.200 33.123 31.823 0.167 0.000 0.985 310 V HN 0.925 nan 8.190 nan 0.000 0.466 311 T N 0.560 115.173 114.554 0.100 0.000 3.016 311 T HA 0.299 4.649 4.350 0.000 0.000 0.271 311 T C 0.707 175.447 174.700 0.068 0.000 0.968 311 T CA 0.558 62.695 62.100 0.062 0.000 0.891 311 T CB 0.560 69.453 68.868 0.041 0.000 1.149 311 T HN 0.661 nan 8.240 nan 0.000 0.524 312 A N 1.371 124.271 122.820 0.134 0.000 2.631 312 A HA 0.530 4.850 4.320 0.000 0.000 0.294 312 A C 0.055 177.700 177.584 0.101 0.000 1.156 312 A CA -0.426 51.697 52.037 0.144 0.000 0.963 312 A CB -0.422 18.695 19.000 0.195 0.000 1.202 312 A HN 0.483 nan 8.150 nan 0.000 0.523 313 D N 0.846 121.164 120.400 -0.137 0.000 2.443 313 D HA 0.234 4.874 4.640 0.000 0.000 0.239 313 D C 0.164 176.278 176.300 -0.309 0.000 1.136 313 D CA 0.756 54.434 54.000 -0.538 0.000 0.879 313 D CB 0.778 41.282 40.800 -0.493 0.000 1.195 313 D HN 0.331 nan 8.370 nan 0.000 0.443 314 D N 1.727 121.901 120.400 -0.377 0.000 2.636 314 D HA 0.208 4.848 4.640 0.000 0.000 0.270 314 D C 1.079 177.257 176.300 -0.202 0.000 1.430 314 D CA -0.003 53.880 54.000 -0.195 0.000 0.796 314 D CB 0.024 40.771 40.800 -0.089 0.000 1.117 314 D HN 0.634 nan 8.370 nan 0.000 0.480 315 G N 0.482 109.107 108.800 -0.293 0.000 2.157 315 G HA2 -0.328 3.633 3.960 0.000 0.000 0.248 315 G HA3 -0.328 3.633 3.960 0.000 0.000 0.248 315 G C 0.983 175.774 174.900 -0.183 0.000 0.979 315 G CA 0.814 45.787 45.100 -0.212 0.000 0.650 315 G HN 0.746 nan 8.290 nan 0.000 0.529 316 T N -2.970 111.439 114.554 -0.241 0.000 3.054 316 T HA 0.490 4.840 4.350 0.000 0.000 0.255 316 T C 0.636 175.381 174.700 0.074 0.000 1.035 316 T CA 0.612 62.682 62.100 -0.051 0.000 0.941 316 T CB 0.107 69.013 68.868 0.063 0.000 1.026 316 T HN 1.369 nan 8.240 nan 0.000 0.533 317 W N 0.146 121.427 121.300 -0.032 0.000 3.059 317 W HA 0.664 5.324 4.660 0.000 0.000 0.329 317 W C -2.212 174.257 176.519 -0.084 0.000 1.246 317 W CA -0.993 56.309 57.345 -0.073 0.000 1.190 317 W CB 0.479 29.894 29.460 -0.075 0.000 1.423 317 W HN -0.208 nan 8.180 nan 0.000 0.571 318 D N 0.686 121.207 120.400 0.202 0.000 2.490 318 D HA 0.558 5.198 4.640 0.000 0.000 0.232 318 D C -0.776 175.556 176.300 0.054 0.000 1.053 318 D CA -0.446 53.602 54.000 0.081 0.000 0.914 318 D CB 2.365 43.098 40.800 -0.111 0.000 1.431 318 D HN 0.539 nan 8.370 nan 0.000 0.483 319 A N 1.390 124.268 122.820 0.097 0.000 2.292 319 A HA 0.560 4.880 4.320 0.000 0.000 0.319 319 A C -1.168 176.429 177.584 0.022 0.000 1.206 319 A CA -0.536 51.500 52.037 -0.003 0.000 0.835 319 A CB 0.348 19.435 19.000 0.145 0.000 1.164 319 A HN 0.535 nan 8.150 nan 0.000 0.505 320 Y N 2.331 122.560 120.300 -0.117 0.000 2.335 320 Y HA 0.520 5.070 4.550 0.000 0.000 0.338 320 Y C -0.223 175.679 175.900 0.003 0.000 0.977 320 Y CA -0.835 57.231 58.100 -0.057 0.000 1.114 320 Y CB 1.663 40.039 38.460 -0.140 0.000 1.182 320 Y HN 0.447 nan 8.280 nan 0.000 0.463 321 L N 3.122 124.465 121.223 0.199 0.000 2.362 321 L HA 0.317 4.657 4.340 0.000 0.000 0.275 321 L C 0.079 176.840 176.870 -0.182 0.000 0.998 321 L CA -0.541 54.246 54.840 -0.089 0.000 0.820 321 L CB 1.829 43.831 42.059 -0.094 0.000 1.270 321 L HN 0.660 nan 8.230 nan 0.000 0.415 322 D N 1.748 121.710 120.400 -0.730 0.000 2.584 322 D HA 0.022 4.662 4.640 0.000 0.000 0.254 322 D C -0.536 175.577 176.300 -0.313 0.000 1.085 322 D CA 1.211 54.706 54.000 -0.841 0.000 0.971 322 D CB 0.504 40.363 40.800 -1.569 0.000 1.103 322 D HN 0.386 nan 8.370 nan 0.000 0.453 323 Y N -1.249 118.859 120.300 -0.320 0.000 2.638 323 Y HA 0.604 5.154 4.550 0.000 0.000 0.335 323 Y C -1.747 174.068 175.900 -0.142 0.000 1.155 323 Y CA -1.647 56.336 58.100 -0.195 0.000 1.046 323 Y CB 0.798 39.157 38.460 -0.168 0.000 1.303 323 Y HN -0.096 nan 8.280 nan 0.000 0.460 324 L N 2.224 123.538 121.223 0.153 0.000 2.333 324 L HA 0.580 4.920 4.340 0.000 0.000 0.280 324 L C -0.993 176.010 176.870 0.222 0.000 1.004 324 L CA -0.333 54.608 54.840 0.169 0.000 0.820 324 L CB 1.673 43.854 42.059 0.204 0.000 1.247 324 L HN 0.820 nan 8.230 nan 0.000 0.416 325 E N 5.394 125.738 120.200 0.240 0.000 2.179 325 E HA 0.509 4.859 4.350 0.000 0.000 0.275 325 E C -1.128 175.499 176.600 0.045 0.000 0.945 325 E CA -0.526 55.950 56.400 0.126 0.000 0.792 325 E CB 2.167 31.945 29.700 0.129 0.000 1.125 325 E HN 0.524 nan 8.360 nan 0.000 0.397 326 I N 3.394 123.919 120.570 -0.074 0.000 2.389 326 I HA 0.410 4.580 4.170 0.000 0.000 0.288 326 I C 0.220 176.250 176.117 -0.144 0.000 0.999 326 I CA -0.499 60.647 61.300 -0.256 0.000 1.129 326 I CB 1.189 38.950 38.000 -0.397 0.000 1.288 326 I HN 0.304 nan 8.210 nan 0.000 0.444 327 R N 0.000 120.424 120.500 -0.126 0.000 2.786 327 R HA 0.000 4.340 4.340 0.000 0.000 0.208 327 R CA 0.000 56.077 56.100 -0.039 0.000 0.921 327 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535