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 1yif_1_B DATA FIRST_RESID 2 DATA SEQUENCE KITNPVLKGF NPDPSICRAG EDYYIAVSTF EWFPGVQIHH SKDLVNWHLV DATA SEQUENCE AHPLQRVSQL DMKGNPNSGG VWAPCLSYSD GKFWLIYTDV KVVDGAWKDC DATA SEQUENCE HNYLVTCETI NGDWSEPIKL NSSGFDASLF HDTDGKKYLL NMLWDHRIDR DATA SEQUENCE HSFGGIVIQE YSDKEQKLIG KPKVIFEGTD RKLTEAPHLY HIGNYYYLLT DATA SEQUENCE AEGGTRYEHA ATIARSANIE GPYEVHPDNP ILTSWHDPGN PLQKCGHASI DATA SEQUENCE VQTHTDEWYL AHLTGRPIHP DDDSIFQQRG YCPLGRETAI QKLYWKDEWP DATA SEQUENCE YVVGGKEGSL EVDAPSIPET IFEATYPEVD EFEDSTLNIN FQTLRIPFTN DATA SEQUENCE ELGSLTQAPN HLRLFGHESL TSTFTQAFVA RRWQSLHFEA ETAVEFYPEN DATA SEQUENCE FQQAAGLVNY YNTENWTALQ VTHDEELGRI LELTICDNFS FSQPLNNKIV DATA SEQUENCE IPREVKYVYL RVNIEKDKYY YFYSFNKEDW HKIDIALESK KLSDDYIRGG DATA SEQUENCE GFFTGAFVGM QCQDTGGNHI PADFRYFRYK EK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.615 176.600 0.025 0.000 0.988 2 K CA 0.000 56.300 56.287 0.021 0.000 0.838 2 K CB 0.000 32.510 32.500 0.016 0.000 1.064 3 I N 2.816 123.414 120.570 0.046 0.000 2.325 3 I HA 0.182 4.352 4.170 0.000 0.000 0.291 3 I C -0.645 175.508 176.117 0.061 0.000 1.019 3 I CA 0.001 61.336 61.300 0.057 0.000 1.302 3 I CB 1.559 39.606 38.000 0.077 0.000 1.401 3 I HN 0.095 nan 8.210 nan 0.000 0.485 4 T N 5.730 120.317 114.554 0.055 0.000 2.770 4 T HA 0.288 4.638 4.350 0.000 0.000 0.297 4 T C -0.005 174.718 174.700 0.040 0.000 0.997 4 T CA -0.722 61.407 62.100 0.047 0.000 0.949 4 T CB 0.301 69.192 68.868 0.040 0.000 0.941 4 T HN 0.397 nan 8.240 nan 0.000 0.457 5 N N 3.970 122.691 118.700 0.035 0.000 2.515 5 N HA 0.373 5.113 4.740 0.000 0.000 0.279 5 N C -2.590 172.925 175.510 0.009 0.000 1.164 5 N CA -1.700 51.355 53.050 0.008 0.000 0.982 5 N CB 0.942 39.437 38.487 0.014 0.000 1.170 5 N HN 0.266 nan 8.380 nan 0.000 0.474 6 P HA 0.104 nan 4.420 nan 0.000 0.275 6 P C 0.908 178.155 177.300 -0.089 0.000 1.227 6 P CA -0.338 62.717 63.100 -0.074 0.000 0.781 6 P CB 1.090 32.745 31.700 -0.073 0.000 0.906 7 V N 3.263 123.077 119.914 -0.166 0.000 2.488 7 V HA -0.031 4.089 4.120 0.000 0.000 0.246 7 V C 0.808 176.732 176.094 -0.283 0.000 1.046 7 V CA 1.343 63.523 62.300 -0.200 0.000 1.053 7 V CB -0.296 31.323 31.823 -0.339 0.000 0.679 7 V HN 0.376 nan 8.190 nan 0.000 0.458 8 L N 1.531 122.532 121.223 -0.370 0.000 2.324 8 L HA 0.413 4.754 4.340 0.000 0.000 0.274 8 L C -0.255 176.477 176.870 -0.231 0.000 1.012 8 L CA -0.271 54.329 54.840 -0.399 0.000 0.859 8 L CB 1.194 42.857 42.059 -0.660 0.000 1.224 8 L HN 0.068 nan 8.230 nan 0.000 0.429 9 K N 1.973 122.295 120.400 -0.131 0.000 2.154 9 K HA 0.703 5.023 4.320 0.000 0.000 0.264 9 K C 0.662 177.224 176.600 -0.064 0.000 1.008 9 K CA 0.017 56.265 56.287 -0.064 0.000 0.937 9 K CB 1.375 33.870 32.500 -0.009 0.000 1.002 9 K HN 0.706 nan 8.250 nan 0.000 0.469 10 G N 1.548 110.338 108.800 -0.016 0.000 2.741 10 G HA2 -0.299 3.661 3.960 0.000 0.000 0.222 10 G HA3 -0.299 3.661 3.960 0.000 0.000 0.222 10 G C -0.729 174.190 174.900 0.031 0.000 1.364 10 G CA -0.524 44.575 45.100 -0.002 0.000 0.866 10 G HN 0.578 nan 8.290 nan 0.000 0.555 11 F N 2.711 122.584 119.950 -0.128 0.000 2.447 11 F HA 0.365 4.892 4.527 0.000 0.000 0.339 11 F C 0.587 176.368 175.800 -0.032 0.000 1.196 11 F CA -0.242 57.720 58.000 -0.064 0.000 0.969 11 F CB -0.605 38.354 39.000 -0.068 0.000 1.106 11 F HN 0.363 nan 8.300 nan 0.000 0.594 12 N N 7.017 125.617 118.700 -0.167 0.000 2.732 12 N HA 0.183 4.923 4.740 0.000 0.000 0.230 12 N C -3.015 172.405 175.510 -0.149 0.000 1.487 12 N CA -0.704 52.179 53.050 -0.278 0.000 0.765 12 N CB 1.606 39.937 38.487 -0.261 0.000 1.384 12 N HN 0.255 nan 8.380 nan 0.000 0.530 13 P HA 0.290 nan 4.420 nan 0.000 0.284 13 P C -0.638 176.619 177.300 -0.071 0.000 1.292 13 P CA -0.035 63.066 63.100 0.003 0.000 0.800 13 P CB 0.703 32.494 31.700 0.152 0.000 1.188 14 D N -1.802 118.520 120.400 -0.131 0.000 2.802 14 D HA -0.124 4.516 4.640 0.000 0.000 0.229 14 D C -1.962 174.321 176.300 -0.028 0.000 1.203 14 D CA 0.444 54.284 54.000 -0.266 0.000 0.712 14 D CB -1.435 39.072 40.800 -0.488 0.000 0.973 14 D HN 0.344 nan 8.370 nan 0.000 0.407 15 P HA 0.057 nan 4.420 nan 0.000 0.271 15 P C -0.298 177.095 177.300 0.154 0.000 1.220 15 P CA -0.001 63.124 63.100 0.041 0.000 0.768 15 P CB 1.383 33.065 31.700 -0.030 0.000 0.848 16 S N 4.310 120.097 115.700 0.146 0.000 2.622 16 S HA 0.399 4.869 4.470 0.000 0.000 0.283 16 S C -0.258 174.464 174.600 0.202 0.000 1.197 16 S CA -0.840 57.468 58.200 0.180 0.000 1.146 16 S CB -0.526 62.794 63.200 0.200 0.000 1.007 16 S HN 0.431 nan 8.310 nan 0.000 0.478 17 I N 5.686 126.386 120.570 0.217 0.000 2.396 17 I HA 0.648 4.818 4.170 0.000 0.000 0.292 17 I C -0.174 176.155 176.117 0.353 0.000 0.999 17 I CA -0.314 61.163 61.300 0.295 0.000 1.310 17 I CB 0.550 38.718 38.000 0.280 0.000 1.404 17 I HN 0.860 nan 8.210 nan 0.000 0.496 18 C N 5.823 125.382 119.300 0.432 0.000 3.173 18 C HA 0.691 5.152 4.460 0.000 0.000 0.310 18 C C -0.688 174.559 174.990 0.429 0.000 1.306 18 C CA -1.042 58.236 59.018 0.433 0.000 1.426 18 C CB 1.677 29.694 27.740 0.462 0.000 1.800 18 C HN 0.990 nan 8.230 nan 0.000 0.470 19 R N 1.863 122.542 120.500 0.300 0.000 2.514 19 R HA 0.748 5.088 4.340 0.000 0.000 0.301 19 R C -0.763 175.543 176.300 0.010 0.000 0.962 19 R CA -0.146 55.991 56.100 0.062 0.000 0.882 19 R CB 1.713 31.999 30.300 -0.023 0.000 1.143 19 R HN 1.370 nan 8.270 nan 0.000 0.452 20 A N 3.550 126.281 122.820 -0.148 0.000 2.709 20 A HA 0.576 4.896 4.320 0.000 0.000 0.332 20 A C 0.548 177.929 177.584 -0.337 0.000 1.241 20 A CA 0.029 51.768 52.037 -0.497 0.000 0.782 20 A CB 0.544 19.132 19.000 -0.687 0.000 1.109 20 A HN 1.173 nan 8.150 nan 0.000 0.472 21 G N 1.818 110.478 108.800 -0.233 0.000 2.595 21 G HA2 -0.292 3.669 3.960 0.000 0.000 0.297 21 G HA3 -0.292 3.669 3.960 0.000 0.000 0.297 21 G C 0.418 175.150 174.900 -0.280 0.000 1.181 21 G CA 0.672 45.661 45.100 -0.186 0.000 0.963 21 G HN 0.707 nan 8.290 nan 0.000 0.541 22 E N 1.691 121.693 120.200 -0.329 0.000 2.558 22 E HA 0.333 4.683 4.350 0.000 0.000 0.205 22 E C -0.776 175.610 176.600 -0.355 0.000 1.006 22 E CA 0.038 56.162 56.400 -0.460 0.000 0.961 22 E CB 0.427 29.803 29.700 -0.540 0.000 1.044 22 E HN 0.526 nan 8.360 nan 0.000 0.465 23 D N -0.262 119.889 120.400 -0.414 0.000 2.248 23 D HA 0.308 4.949 4.640 0.000 0.000 0.246 23 D C -1.076 174.800 176.300 -0.707 0.000 1.027 23 D CA -0.386 53.407 54.000 -0.344 0.000 0.853 23 D CB 1.150 41.935 40.800 -0.025 0.000 1.243 23 D HN -0.038 nan 8.370 nan 0.000 0.462 24 Y N 0.956 120.998 120.300 -0.429 0.000 2.409 24 Y HA 0.547 5.097 4.550 0.000 0.000 0.343 24 Y C -0.808 174.862 175.900 -0.383 0.000 0.973 24 Y CA -0.905 57.041 58.100 -0.256 0.000 1.064 24 Y CB 1.148 39.508 38.460 -0.167 0.000 1.207 24 Y HN 0.332 nan 8.280 nan 0.000 0.452 25 Y N 2.464 123.039 120.300 0.460 0.000 2.512 25 Y HA 0.707 5.257 4.550 0.000 0.000 0.348 25 Y C -0.649 175.512 175.900 0.434 0.000 0.990 25 Y CA -1.243 57.130 58.100 0.456 0.000 1.033 25 Y CB 2.032 40.655 38.460 0.272 0.000 1.259 25 Y HN 0.352 nan 8.280 nan 0.000 0.461 26 I N 2.365 123.233 120.570 0.497 0.000 2.468 26 I HA 0.575 4.745 4.170 0.000 0.000 0.285 26 I C -0.750 175.476 176.117 0.182 0.000 1.039 26 I CA -0.869 60.568 61.300 0.230 0.000 1.074 26 I CB 1.615 39.557 38.000 -0.096 0.000 1.228 26 I HN 0.745 nan 8.210 nan 0.000 0.436 27 A N 6.829 129.733 122.820 0.139 0.000 2.290 27 A HA 0.798 5.118 4.320 0.000 0.000 0.310 27 A C -0.297 177.302 177.584 0.025 0.000 1.202 27 A CA -0.431 51.642 52.037 0.060 0.000 0.837 27 A CB 0.986 20.019 19.000 0.055 0.000 1.139 27 A HN 0.576 nan 8.150 nan 0.000 0.509 28 V N 0.571 120.467 119.914 -0.030 0.000 3.001 28 V HA 0.845 4.965 4.120 0.000 0.000 0.314 28 V C 0.194 176.211 176.094 -0.127 0.000 1.099 28 V CA -0.409 61.843 62.300 -0.079 0.000 0.989 28 V CB 1.347 33.098 31.823 -0.120 0.000 1.040 28 V HN 1.134 nan 8.190 nan 0.000 0.434 29 S N 1.066 116.677 115.700 -0.147 0.000 2.576 29 S HA 0.428 4.898 4.470 0.000 0.000 0.276 29 S C 0.791 175.298 174.600 -0.154 0.000 1.339 29 S CA 0.254 58.321 58.200 -0.222 0.000 1.039 29 S CB 0.971 63.937 63.200 -0.389 0.000 0.902 29 S HN 1.400 nan 8.310 nan 0.000 0.516 30 T N -1.938 112.573 114.554 -0.072 0.000 2.958 30 T HA 0.322 4.672 4.350 0.000 0.000 0.256 30 T C 0.565 175.677 174.700 0.688 0.000 0.983 30 T CA -0.066 62.213 62.100 0.298 0.000 0.924 30 T CB -0.826 68.131 68.868 0.148 0.000 1.136 30 T HN 0.573 nan 8.240 nan 0.000 0.506 31 F N 2.578 122.745 119.950 0.363 0.000 2.426 31 F HA -0.357 4.170 4.527 0.000 0.000 0.283 31 F C 1.922 177.845 175.800 0.205 0.000 1.467 31 F CA 1.913 60.099 58.000 0.310 0.000 1.793 31 F CB -1.196 37.971 39.000 0.279 0.000 1.994 31 F HN 0.315 nan 8.300 nan 0.000 0.187 32 E N 0.664 121.048 120.200 0.306 0.000 2.427 32 E HA -0.069 4.281 4.350 0.000 0.000 0.196 32 E C 0.120 176.646 176.600 -0.125 0.000 1.028 32 E CA 0.725 57.124 56.400 -0.002 0.000 0.864 32 E CB -0.358 29.227 29.700 -0.192 0.000 0.813 32 E HN 0.514 nan 8.360 nan 0.000 0.514 33 W N 1.124 122.488 121.300 0.107 0.000 2.266 33 W HA 0.328 4.989 4.660 0.000 0.000 0.317 33 W C -0.136 176.417 176.519 0.056 0.000 1.310 33 W CA -0.548 56.817 57.345 0.034 0.000 1.207 33 W CB 0.294 29.787 29.460 0.056 0.000 1.199 33 W HN -0.109 nan 8.180 nan 0.000 0.544 34 F N 6.182 126.186 119.950 0.090 0.000 2.508 34 F HA 0.527 5.054 4.527 0.000 0.000 0.325 34 F C -1.799 173.953 175.800 -0.081 0.000 1.090 34 F CA -2.978 55.010 58.000 -0.020 0.000 0.945 34 F CB 1.401 40.367 39.000 -0.057 0.000 1.156 34 F HN 0.075 nan 8.300 nan 0.000 0.463 35 P HA 0.211 nan 4.420 nan 0.000 0.276 35 P C -0.454 176.441 177.300 -0.675 0.000 1.244 35 P CA -0.244 62.130 63.100 -1.208 0.000 0.801 35 P CB 0.874 32.099 31.700 -0.790 0.000 1.006 36 G N 0.694 109.073 108.800 -0.703 0.000 2.491 36 G HA2 0.336 4.296 3.960 0.000 0.000 0.242 36 G HA3 0.336 4.296 3.960 0.000 0.000 0.242 36 G C -0.373 174.364 174.900 -0.272 0.000 1.266 36 G CA -0.283 44.601 45.100 -0.361 0.000 0.844 36 G HN 0.451 nan 8.290 nan 0.000 0.571 37 V N 0.677 120.483 119.914 -0.180 0.000 3.708 37 V HA -0.195 3.925 4.120 0.000 0.000 0.505 37 V C 0.333 176.326 176.094 -0.168 0.000 0.682 37 V CA 0.753 62.943 62.300 -0.184 0.000 2.034 37 V CB -0.976 30.677 31.823 -0.283 0.000 2.447 37 V HN 0.941 nan 8.190 nan 0.000 0.509 38 Q N 4.530 124.227 119.800 -0.173 0.000 2.243 38 Q HA 0.677 5.017 4.340 0.000 0.000 0.252 38 Q C -0.252 175.545 176.000 -0.339 0.000 0.909 38 Q CA -0.457 55.118 55.803 -0.381 0.000 0.922 38 Q CB 2.325 30.894 28.738 -0.280 0.000 1.215 38 Q HN 0.726 nan 8.270 nan 0.000 0.427 39 I N 3.060 123.347 120.570 -0.471 0.000 2.418 39 I HA 0.299 4.469 4.170 0.000 0.000 0.287 39 I C -0.247 175.706 176.117 -0.274 0.000 1.008 39 I CA -0.636 60.527 61.300 -0.228 0.000 1.104 39 I CB 1.217 39.111 38.000 -0.176 0.000 1.264 39 I HN 0.481 nan 8.210 nan 0.000 0.438 40 H N 4.680 123.783 119.070 0.054 0.000 2.499 40 H HA 0.425 4.981 4.556 0.000 0.000 0.340 40 H C -0.995 174.593 175.328 0.434 0.000 1.148 40 H CA -0.521 55.634 56.048 0.179 0.000 1.215 40 H CB 2.486 32.355 29.762 0.178 0.000 1.529 40 H HN 0.576 nan 8.280 nan 0.000 0.510 41 H N 0.614 119.864 119.070 0.299 0.000 2.731 41 H HA 0.446 5.002 4.556 0.000 0.000 0.368 41 H C -1.174 174.041 175.328 -0.187 0.000 1.168 41 H CA -0.444 55.608 56.048 0.006 0.000 1.181 41 H CB 2.378 32.041 29.762 -0.164 0.000 1.743 41 H HN 0.595 nan 8.280 nan 0.000 0.547 42 S N 2.012 116.887 115.700 -1.375 0.000 2.552 42 S HA 0.265 4.736 4.470 0.000 0.000 0.272 42 S C -0.350 173.771 174.600 -0.800 0.000 1.150 42 S CA -0.737 56.743 58.200 -1.201 0.000 0.849 42 S CB 1.643 63.506 63.200 -2.229 0.000 1.113 42 S HN 0.739 nan 8.310 nan 0.000 0.458 43 K N 1.129 121.286 120.400 -0.404 0.000 2.329 43 K HA 0.163 4.483 4.320 0.000 0.000 0.198 43 K C 0.298 176.807 176.600 -0.153 0.000 1.085 43 K CA 0.990 57.193 56.287 -0.140 0.000 0.961 43 K CB -0.010 32.433 32.500 -0.094 0.000 0.971 43 K HN 0.793 nan 8.250 nan 0.000 0.502 44 D N 0.029 120.232 120.400 -0.329 0.000 2.433 44 D HA 0.101 4.741 4.640 0.000 0.000 0.211 44 D C 0.908 176.954 176.300 -0.423 0.000 1.114 44 D CA -0.188 53.616 54.000 -0.327 0.000 0.837 44 D CB 0.037 40.685 40.800 -0.253 0.000 0.984 44 D HN 0.045 nan 8.370 nan 0.000 0.505 45 L N -0.976 119.910 121.223 -0.561 0.000 5.051 45 L HA -0.301 4.040 4.340 0.000 0.000 0.432 45 L C 1.044 177.898 176.870 -0.026 0.000 1.055 45 L CA 0.642 55.269 54.840 -0.354 0.000 1.095 45 L CB -1.580 40.203 42.059 -0.460 0.000 1.957 45 L HN 0.106 nan 8.230 nan 0.000 0.727 46 V N -1.689 118.130 119.914 -0.158 0.000 2.521 46 V HA 0.123 4.243 4.120 0.000 0.000 0.239 46 V C 1.144 177.272 176.094 0.057 0.000 1.053 46 V CA 1.269 63.563 62.300 -0.009 0.000 1.073 46 V CB 0.010 31.790 31.823 -0.072 0.000 0.746 46 V HN 0.332 nan 8.190 nan 0.000 0.476 47 N N -0.089 118.531 118.700 -0.132 0.000 2.426 47 N HA 0.298 5.038 4.740 0.000 0.000 0.275 47 N C -1.469 174.004 175.510 -0.062 0.000 1.019 47 N CA -0.147 52.880 53.050 -0.039 0.000 0.941 47 N CB 1.517 39.898 38.487 -0.178 0.000 1.123 47 N HN 0.289 nan 8.380 nan 0.000 0.486 48 W N 0.200 121.617 121.300 0.195 0.000 2.929 48 W HA 0.423 5.083 4.660 0.000 0.000 0.345 48 W C 0.179 176.873 176.519 0.292 0.000 1.151 48 W CA -0.461 57.018 57.345 0.223 0.000 1.111 48 W CB 0.933 30.452 29.460 0.098 0.000 1.449 48 W HN 0.528 nan 8.180 nan 0.000 0.572 49 H N -0.810 118.412 119.070 0.254 0.000 3.112 49 H HA 0.504 5.060 4.556 0.000 0.000 0.347 49 H C -1.745 173.625 175.328 0.069 0.000 1.188 49 H CA -1.454 54.659 56.048 0.108 0.000 1.240 49 H CB 1.013 30.713 29.762 -0.104 0.000 1.920 49 H HN 0.398 nan 8.280 nan 0.000 0.535 50 L N 3.977 125.180 121.223 -0.034 0.000 2.462 50 L HA 0.107 4.447 4.340 0.000 0.000 0.272 50 L C 0.623 177.232 176.870 -0.434 0.000 1.166 50 L CA 0.436 55.052 54.840 -0.373 0.000 0.880 50 L CB 0.945 42.812 42.059 -0.320 0.000 1.142 50 L HN 0.774 nan 8.230 nan 0.000 0.473 51 V N 2.072 121.700 119.914 -0.476 0.000 3.539 51 V HA 0.813 4.933 4.120 0.000 0.000 0.262 51 V C 0.475 176.387 176.094 -0.304 0.000 1.381 51 V CA 0.502 62.561 62.300 -0.402 0.000 1.060 51 V CB -0.347 31.228 31.823 -0.414 0.000 0.842 51 V HN 0.943 nan 8.190 nan 0.000 0.445 52 A N -0.442 122.142 122.820 -0.393 0.000 2.586 52 A HA 0.852 5.172 4.320 0.000 0.000 0.290 52 A C -1.555 175.666 177.584 -0.605 0.000 1.086 52 A CA -0.542 51.294 52.037 -0.336 0.000 0.665 52 A CB 1.061 19.956 19.000 -0.175 0.000 1.279 52 A HN 0.564 nan 8.150 nan 0.000 0.423 53 H N 0.343 119.276 119.070 -0.229 0.000 2.852 53 H HA 0.332 4.888 4.556 0.000 0.000 0.274 53 H C -2.385 172.721 175.328 -0.370 0.000 1.321 53 H CA -1.160 54.703 56.048 -0.308 0.000 1.582 53 H CB 1.458 31.052 29.762 -0.280 0.000 1.699 53 H HN 0.388 nan 8.280 nan 0.000 0.546 54 P HA -0.193 nan 4.420 nan 0.000 0.216 54 P C 0.051 177.023 177.300 -0.547 0.000 1.157 54 P CA 1.229 63.823 63.100 -0.844 0.000 0.880 54 P CB 0.374 31.096 31.700 -1.630 0.000 0.791 55 L N 0.320 121.206 121.223 -0.561 0.000 2.404 55 L HA 0.114 4.454 4.340 0.000 0.000 0.277 55 L C 1.295 177.861 176.870 -0.506 0.000 1.184 55 L CA 0.272 54.810 54.840 -0.502 0.000 1.013 55 L CB -0.433 41.254 42.059 -0.620 0.000 1.318 55 L HN 0.058 nan 8.230 nan 0.000 0.435 56 Q N 1.213 120.861 119.800 -0.252 0.000 2.352 56 Q HA 0.198 4.538 4.340 0.000 0.000 0.212 56 Q C 0.174 176.302 176.000 0.214 0.000 0.888 56 Q CA 0.154 55.890 55.803 -0.112 0.000 0.934 56 Q CB 0.773 29.500 28.738 -0.019 0.000 1.093 56 Q HN 0.566 nan 8.270 nan 0.000 0.523 57 R N 0.009 120.604 120.500 0.160 0.000 2.604 57 R HA 0.272 4.612 4.340 0.000 0.000 0.287 57 R C 0.911 177.323 176.300 0.187 0.000 0.970 57 R CA -0.356 55.848 56.100 0.173 0.000 0.946 57 R CB 1.506 31.855 30.300 0.083 0.000 1.127 57 R HN -0.107 nan 8.270 nan 0.000 0.473 58 V N 1.134 121.108 119.914 0.100 0.000 2.490 58 V HA -0.251 3.869 4.120 0.000 0.000 0.250 58 V C 2.205 178.313 176.094 0.023 0.000 1.061 58 V CA 2.399 64.718 62.300 0.031 0.000 1.064 58 V CB -0.528 31.268 31.823 -0.045 0.000 0.670 58 V HN 0.944 nan 8.190 nan 0.000 0.461 59 S N -0.138 115.575 115.700 0.021 0.000 2.419 59 S HA -0.247 4.223 4.470 0.000 0.000 0.233 59 S C 1.795 176.387 174.600 -0.013 0.000 1.016 59 S CA 1.378 59.579 58.200 0.003 0.000 0.974 59 S CB -0.295 62.913 63.200 0.012 0.000 0.786 59 S HN 0.735 nan 8.310 nan 0.000 0.492 60 Q N -0.330 119.474 119.800 0.006 0.000 2.226 60 Q HA 0.395 4.736 4.340 0.000 0.000 0.199 60 Q C -0.304 175.680 176.000 -0.027 0.000 0.945 60 Q CA 0.410 56.205 55.803 -0.014 0.000 0.861 60 Q CB 0.176 28.889 28.738 -0.042 0.000 0.953 60 Q HN 0.441 nan 8.270 nan 0.000 0.490 61 L N 1.417 122.660 121.223 0.034 0.000 2.504 61 L HA 0.345 4.685 4.340 0.000 0.000 0.265 61 L C -2.008 174.947 176.870 0.142 0.000 0.975 61 L CA -0.423 54.476 54.840 0.098 0.000 0.864 61 L CB 1.967 44.080 42.059 0.090 0.000 1.212 61 L HN -0.148 nan 8.230 nan 0.000 0.416 62 D N 5.165 125.603 120.400 0.062 0.000 2.472 62 D HA 0.367 5.008 4.640 0.000 0.000 0.234 62 D C 0.080 176.387 176.300 0.012 0.000 1.088 62 D CA -0.083 53.923 54.000 0.010 0.000 0.882 62 D CB 0.888 41.685 40.800 -0.005 0.000 1.037 62 D HN 0.594 nan 8.370 nan 0.000 0.520 63 M N 2.154 121.745 119.600 -0.015 0.000 2.484 63 M HA 0.134 4.614 4.480 0.000 0.000 0.307 63 M C 0.597 176.821 176.300 -0.128 0.000 1.149 63 M CA -0.407 54.873 55.300 -0.033 0.000 0.972 63 M CB 0.378 32.992 32.600 0.023 0.000 1.400 63 M HN 0.081 nan 8.290 nan 0.000 0.508 64 K N 1.247 121.560 120.400 -0.145 0.000 2.412 64 K HA 0.215 4.535 4.320 0.000 0.000 0.284 64 K C 1.038 177.406 176.600 -0.387 0.000 1.046 64 K CA 1.106 57.266 56.287 -0.212 0.000 0.999 64 K CB 0.207 32.663 32.500 -0.072 0.000 0.941 64 K HN 0.456 nan 8.250 nan 0.000 0.474 65 G N 2.734 111.046 108.800 -0.814 0.000 2.195 65 G HA2 -0.253 3.708 3.960 0.000 0.000 0.246 65 G HA3 -0.253 3.708 3.960 0.000 0.000 0.246 65 G C -0.245 174.364 174.900 -0.485 0.000 0.984 65 G CA -0.115 44.299 45.100 -1.143 0.000 0.633 65 G HN 0.670 nan 8.290 nan 0.000 0.525 66 N N 2.651 121.174 118.700 -0.295 0.000 2.458 66 N HA 0.398 5.138 4.740 0.000 0.000 0.258 66 N C -1.612 173.830 175.510 -0.112 0.000 1.219 66 N CA -0.593 52.374 53.050 -0.138 0.000 0.902 66 N CB 0.950 39.399 38.487 -0.064 0.000 1.076 66 N HN 0.302 nan 8.380 nan 0.000 0.455 67 P HA 0.021 nan 4.420 nan 0.000 0.272 67 P C -0.647 176.658 177.300 0.007 0.000 1.240 67 P CA -0.312 62.776 63.100 -0.019 0.000 0.791 67 P CB 0.617 32.324 31.700 0.012 0.000 0.978 68 N N 0.456 119.153 118.700 -0.004 0.000 2.412 68 N HA -0.025 4.715 4.740 0.000 0.000 0.254 68 N C 0.585 176.109 175.510 0.023 0.000 1.232 68 N CA 0.624 53.670 53.050 -0.008 0.000 0.880 68 N CB -0.472 38.007 38.487 -0.013 0.000 1.076 68 N HN 0.374 nan 8.380 nan 0.000 0.458 69 S N -1.240 114.475 115.700 0.024 0.000 3.490 69 S HA -0.139 4.331 4.470 0.000 0.000 0.301 69 S C 0.869 175.782 174.600 0.522 0.000 1.233 69 S CA 0.922 59.159 58.200 0.061 0.000 0.914 69 S CB -1.327 61.705 63.200 -0.281 0.000 1.047 69 S HN 0.901 nan 8.310 nan 0.000 0.602 70 G N 0.115 109.185 108.800 0.450 0.000 2.882 70 G HA2 0.701 4.661 3.960 0.000 0.000 0.164 70 G HA3 0.701 4.661 3.960 0.000 0.000 0.164 70 G C 0.976 176.187 174.900 0.518 0.000 1.429 70 G CA 0.368 45.763 45.100 0.493 0.000 1.059 70 G HN 1.470 nan 8.290 nan 0.000 0.581 71 G N -1.417 107.530 108.800 0.245 0.000 2.611 71 G HA2 -0.214 3.746 3.960 0.000 0.000 0.301 71 G HA3 -0.214 3.746 3.960 0.000 0.000 0.301 71 G C 0.303 175.330 174.900 0.211 0.000 1.233 71 G CA 0.472 45.691 45.100 0.199 0.000 0.993 71 G HN 1.459 nan 8.290 nan 0.000 0.553 72 V N 1.616 121.620 119.914 0.150 0.000 2.390 72 V HA 0.316 4.436 4.120 0.000 0.000 0.260 72 V C 0.723 176.675 176.094 -0.238 0.000 1.043 72 V CA 0.313 62.633 62.300 0.033 0.000 1.047 72 V CB -0.381 31.424 31.823 -0.029 0.000 1.066 72 V HN 0.455 nan 8.190 nan 0.000 0.481 73 W N 2.379 123.422 121.300 -0.429 0.000 2.048 73 W HA 0.642 5.302 4.660 0.000 0.000 0.572 73 W C 0.904 177.207 176.519 -0.360 0.000 1.941 73 W CA -0.909 56.085 57.345 -0.586 0.000 2.181 73 W CB -0.003 29.294 29.460 -0.273 0.000 2.444 73 W HN 0.500 nan 8.180 nan 0.000 0.765 74 A N 4.142 127.000 122.820 0.064 0.000 2.561 74 A HA 0.212 4.532 4.320 0.000 0.000 0.251 74 A C -1.980 175.707 177.584 0.171 0.000 1.062 74 A CA -0.385 51.697 52.037 0.074 0.000 0.761 74 A CB -1.307 17.819 19.000 0.210 0.000 0.986 74 A HN 0.185 nan 8.150 nan 0.000 0.510 75 P HA 0.484 nan 4.420 nan 0.000 0.285 75 P C -1.014 176.429 177.300 0.239 0.000 1.285 75 P CA -0.760 62.442 63.100 0.170 0.000 0.854 75 P CB 1.585 33.335 31.700 0.084 0.000 1.180 76 C N 2.486 121.933 119.300 0.246 0.000 2.383 76 C HA 0.617 5.077 4.460 0.000 0.000 0.330 76 C C -0.958 174.198 174.990 0.277 0.000 1.168 76 C CA -0.542 58.645 59.018 0.282 0.000 1.374 76 C CB -0.810 27.112 27.740 0.304 0.000 2.014 76 C HN 0.511 nan 8.230 nan 0.000 0.439 77 L N 6.809 128.200 121.223 0.281 0.000 2.287 77 L HA 0.835 5.175 4.340 0.000 0.000 0.287 77 L C 0.094 177.219 176.870 0.425 0.000 1.022 77 L CA 0.723 55.776 54.840 0.354 0.000 0.814 77 L CB 1.682 43.922 42.059 0.301 0.000 1.217 77 L HN 0.886 nan 8.230 nan 0.000 0.420 78 S N 3.573 119.595 115.700 0.536 0.000 2.627 78 S HA 0.674 5.145 4.470 0.000 0.000 0.283 78 S C -1.311 173.645 174.600 0.595 0.000 1.127 78 S CA -0.697 57.818 58.200 0.525 0.000 0.863 78 S CB 1.562 65.062 63.200 0.500 0.000 1.121 78 S HN 0.532 nan 8.310 nan 0.000 0.479 79 Y N 0.608 121.038 120.300 0.217 0.000 2.346 79 Y HA 0.717 5.267 4.550 0.000 0.000 0.332 79 Y C -0.560 175.262 175.900 -0.130 0.000 0.985 79 Y CA -0.061 58.035 58.100 -0.008 0.000 1.112 79 Y CB 1.786 40.127 38.460 -0.199 0.000 1.170 79 Y HN 1.051 nan 8.280 nan 0.000 0.447 80 S N 4.020 119.387 115.700 -0.556 0.000 2.543 80 S HA 0.357 4.827 4.470 0.000 0.000 0.274 80 S C -1.526 172.921 174.600 -0.256 0.000 1.149 80 S CA -0.452 57.426 58.200 -0.537 0.000 0.866 80 S CB 0.820 63.381 63.200 -1.065 0.000 1.111 80 S HN 0.821 nan 8.310 nan 0.000 0.457 81 D N 1.959 122.214 120.400 -0.241 0.000 2.772 81 D HA -0.157 4.484 4.640 0.000 0.000 0.233 81 D C 0.805 176.976 176.300 -0.214 0.000 1.143 81 D CA 2.037 55.966 54.000 -0.118 0.000 0.700 81 D CB -1.660 39.191 40.800 0.085 0.000 1.076 81 D HN 1.673 nan 8.370 nan 0.000 0.430 82 G N 0.039 108.588 108.800 -0.418 0.000 2.176 82 G HA2 -0.333 3.627 3.960 0.000 0.000 0.252 82 G HA3 -0.333 3.627 3.960 0.000 0.000 0.252 82 G C 0.185 174.845 174.900 -0.400 0.000 1.024 82 G CA 1.162 46.045 45.100 -0.361 0.000 0.755 82 G HN 0.857 nan 8.290 nan 0.000 0.507 83 K N -1.765 118.242 120.400 -0.654 0.000 2.579 83 K HA 0.717 5.037 4.320 0.000 0.000 0.284 83 K C -1.067 175.237 176.600 -0.493 0.000 0.990 83 K CA -1.400 54.595 56.287 -0.486 0.000 0.880 83 K CB 0.944 33.166 32.500 -0.464 0.000 1.488 83 K HN 0.000 nan 8.250 nan 0.000 0.425 84 F N 0.678 120.538 119.950 -0.149 0.000 2.385 84 F HA 0.441 4.968 4.527 0.000 0.000 0.336 84 F C -0.623 175.207 175.800 0.051 0.000 1.100 84 F CA 0.067 58.135 58.000 0.114 0.000 1.116 84 F CB 0.916 39.976 39.000 0.101 0.000 1.166 84 F HN 0.359 nan 8.300 nan 0.000 0.511 85 W N 5.146 126.713 121.300 0.445 0.000 2.471 85 W HA 0.604 5.264 4.660 0.000 0.000 0.318 85 W C -1.367 175.420 176.519 0.446 0.000 1.034 85 W CA -0.775 56.812 57.345 0.403 0.000 1.224 85 W CB 1.312 30.967 29.460 0.325 0.000 1.335 85 W HN 0.137 nan 8.180 nan 0.000 0.452 86 L N 5.823 127.421 121.223 0.625 0.000 2.319 86 L HA 0.595 4.935 4.340 0.000 0.000 0.281 86 L C -1.044 176.045 176.870 0.365 0.000 1.005 86 L CA -0.741 54.333 54.840 0.389 0.000 0.828 86 L CB 0.480 42.574 42.059 0.058 0.000 1.227 86 L HN 0.214 nan 8.230 nan 0.000 0.415 87 I N 6.596 127.348 120.570 0.302 0.000 2.321 87 I HA 0.344 4.514 4.170 0.000 0.000 0.291 87 I C -0.400 175.878 176.117 0.269 0.000 0.998 87 I CA -0.407 61.027 61.300 0.224 0.000 1.227 87 I CB 0.655 38.746 38.000 0.152 0.000 1.368 87 I HN 0.676 nan 8.210 nan 0.000 0.466 88 Y N 3.126 123.498 120.300 0.120 0.000 2.605 88 Y HA 0.825 5.375 4.550 0.000 0.000 0.343 88 Y C -0.523 175.464 175.900 0.145 0.000 1.036 88 Y CA -0.974 57.188 58.100 0.104 0.000 1.065 88 Y CB 1.431 39.923 38.460 0.054 0.000 1.288 88 Y HN 0.400 nan 8.280 nan 0.000 0.481 89 T N 1.195 115.885 114.554 0.226 0.000 2.908 89 T HA 0.322 4.672 4.350 0.000 0.000 0.290 89 T C -1.807 173.002 174.700 0.182 0.000 1.034 89 T CA -0.632 61.526 62.100 0.096 0.000 1.010 89 T CB 1.576 70.453 68.868 0.015 0.000 1.068 89 T HN 0.671 nan 8.240 nan 0.000 0.481 90 D N 2.007 122.489 120.400 0.136 0.000 2.420 90 D HA 0.349 4.989 4.640 0.000 0.000 0.255 90 D C -0.790 175.475 176.300 -0.059 0.000 1.185 90 D CA -0.459 53.630 54.000 0.148 0.000 0.904 90 D CB 0.743 41.743 40.800 0.333 0.000 1.102 90 D HN 0.192 nan 8.370 nan 0.000 0.534 91 V N 5.573 125.361 119.914 -0.210 0.000 2.408 91 V HA 0.171 4.291 4.120 0.000 0.000 0.267 91 V C 1.431 177.422 176.094 -0.172 0.000 1.047 91 V CA -0.268 61.800 62.300 -0.388 0.000 0.937 91 V CB 1.349 32.637 31.823 -0.891 0.000 0.999 91 V HN 0.376 nan 8.190 nan 0.000 0.472 92 K N 3.289 123.588 120.400 -0.169 0.000 2.284 92 K HA 0.221 4.541 4.320 0.000 0.000 0.198 92 K C 0.100 176.658 176.600 -0.070 0.000 1.048 92 K CA 0.620 56.859 56.287 -0.080 0.000 0.987 92 K CB 0.705 33.175 32.500 -0.051 0.000 0.800 92 K HN 0.466 nan 8.250 nan 0.000 0.486 93 V N 2.179 122.024 119.914 -0.114 0.000 2.483 93 V HA 0.139 4.259 4.120 0.000 0.000 0.297 93 V C 0.620 176.672 176.094 -0.070 0.000 1.027 93 V CA -0.610 61.654 62.300 -0.060 0.000 0.855 93 V CB 1.883 33.683 31.823 -0.038 0.000 0.995 93 V HN -0.003 nan 8.190 nan 0.000 0.424 94 V N -0.705 119.229 119.914 0.033 0.000 3.528 94 V HA 0.514 4.634 4.120 0.000 0.000 0.294 94 V C 0.169 176.345 176.094 0.137 0.000 1.404 94 V CA 0.306 62.679 62.300 0.122 0.000 1.065 94 V CB 0.192 32.162 31.823 0.245 0.000 0.904 94 V HN 0.725 nan 8.190 nan 0.000 0.435 95 D N -0.014 120.454 120.400 0.113 0.000 2.547 95 D HA 0.646 5.286 4.640 0.000 0.000 0.231 95 D C 0.308 176.716 176.300 0.179 0.000 1.099 95 D CA 0.928 55.016 54.000 0.146 0.000 0.901 95 D CB 2.460 43.327 40.800 0.110 0.000 1.478 95 D HN 0.529 nan 8.370 nan 0.000 0.471 96 G N 0.099 109.024 108.800 0.208 0.000 2.627 96 G HA2 -0.035 3.925 3.960 0.000 0.000 0.214 96 G HA3 -0.035 3.925 3.960 0.000 0.000 0.214 96 G C 0.657 175.736 174.900 0.300 0.000 1.331 96 G CA 0.209 45.453 45.100 0.239 0.000 0.891 96 G HN 0.614 nan 8.290 nan 0.000 0.539 97 A N -1.149 121.833 122.820 0.270 0.000 2.015 97 A HA 0.284 4.604 4.320 0.000 0.000 0.219 97 A C 1.164 178.904 177.584 0.261 0.000 1.163 97 A CA 1.515 53.624 52.037 0.119 0.000 0.646 97 A CB -0.180 18.692 19.000 -0.214 0.000 0.806 97 A HN 0.682 nan 8.150 nan 0.000 0.448 98 W N -1.558 119.957 121.300 0.359 0.000 2.485 98 W HA 0.591 5.252 4.660 0.000 0.000 0.364 98 W C 0.233 176.717 176.519 -0.059 0.000 1.171 98 W CA -0.658 56.864 57.345 0.296 0.000 1.304 98 W CB 1.348 30.852 29.460 0.074 0.000 1.335 98 W HN -0.017 nan 8.180 nan 0.000 0.643 99 K N 1.432 121.704 120.400 -0.213 0.000 3.301 99 K HA 0.093 4.413 4.320 0.000 0.000 0.170 99 K C -0.735 175.620 176.600 -0.408 0.000 1.061 99 K CA -0.084 55.848 56.287 -0.592 0.000 0.807 99 K CB -0.314 31.335 32.500 -1.418 0.000 0.889 99 K HN 0.185 nan 8.250 nan 0.000 0.564 100 D N 1.902 122.176 120.400 -0.211 0.000 2.570 100 D HA -0.064 4.577 4.640 0.000 0.000 0.243 100 D C 0.167 176.218 176.300 -0.415 0.000 1.171 100 D CA 0.876 54.722 54.000 -0.257 0.000 0.879 100 D CB 0.218 40.905 40.800 -0.187 0.000 1.143 100 D HN 0.532 nan 8.370 nan 0.000 0.511 101 C N 2.309 121.279 119.300 -0.549 0.000 3.288 101 C HA 0.598 5.059 4.460 0.000 0.000 0.318 101 C C -1.019 173.489 174.990 -0.804 0.000 1.356 101 C CA -0.946 57.710 59.018 -0.602 0.000 1.359 101 C CB 2.555 30.020 27.740 -0.458 0.000 1.688 101 C HN 0.649 nan 8.230 nan 0.000 0.467 102 H N 1.218 120.171 119.070 -0.194 0.000 2.759 102 H HA 0.518 5.074 4.556 0.000 0.000 0.354 102 H C -1.121 173.853 175.328 -0.590 0.000 1.074 102 H CA -0.366 55.464 56.048 -0.364 0.000 1.226 102 H CB 1.778 31.331 29.762 -0.349 0.000 1.648 102 H HN 0.672 nan 8.280 nan 0.000 0.529 103 N N 2.384 120.771 118.700 -0.521 0.000 2.473 103 N HA 0.279 5.019 4.740 0.000 0.000 0.291 103 N C -0.714 174.325 175.510 -0.785 0.000 1.083 103 N CA -0.158 52.591 53.050 -0.502 0.000 0.951 103 N CB 1.515 39.859 38.487 -0.239 0.000 1.164 103 N HN 0.448 nan 8.380 nan 0.000 0.480 104 Y N -0.046 120.004 120.300 -0.418 0.000 2.638 104 Y HA 0.590 5.140 4.550 0.000 0.000 0.339 104 Y C -0.483 175.219 175.900 -0.330 0.000 1.084 104 Y CA -1.197 56.638 58.100 -0.442 0.000 1.068 104 Y CB 1.500 39.525 38.460 -0.726 0.000 1.294 104 Y HN 0.271 nan 8.280 nan 0.000 0.480 105 L N 2.617 123.894 121.223 0.090 0.000 2.410 105 L HA 0.887 5.227 4.340 0.000 0.000 0.270 105 L C -1.443 175.603 176.870 0.294 0.000 0.983 105 L CA -0.820 54.130 54.840 0.183 0.000 0.822 105 L CB 1.774 43.896 42.059 0.106 0.000 1.285 105 L HN 0.474 nan 8.230 nan 0.000 0.409 106 V N 1.130 121.279 119.914 0.391 0.000 2.789 106 V HA 0.964 5.084 4.120 0.000 0.000 0.311 106 V C -0.205 176.178 176.094 0.482 0.000 1.073 106 V CA 0.129 62.675 62.300 0.409 0.000 0.921 106 V CB 1.414 33.502 31.823 0.442 0.000 1.009 106 V HN 0.962 nan 8.190 nan 0.000 0.426 107 T N -0.167 114.544 114.554 0.261 0.000 2.926 107 T HA 0.835 5.185 4.350 0.000 0.000 0.289 107 T C -0.632 173.855 174.700 -0.355 0.000 1.054 107 T CA -0.680 61.391 62.100 -0.048 0.000 1.015 107 T CB 1.749 70.360 68.868 -0.428 0.000 1.167 107 T HN 1.700 nan 8.240 nan 0.000 0.526 108 C N 0.634 119.515 119.300 -0.699 0.000 3.254 108 C HA 0.360 4.820 4.460 0.000 0.000 0.405 108 C C 1.038 175.732 174.990 -0.493 0.000 1.027 108 C CA -0.415 58.113 59.018 -0.817 0.000 1.192 108 C CB 0.743 27.453 27.740 -1.717 0.000 1.567 108 C HN 1.108 nan 8.230 nan 0.000 0.582 109 E N 1.187 121.199 120.200 -0.313 0.000 2.204 109 E HA -0.035 4.316 4.350 0.000 0.000 0.194 109 E C 0.841 177.445 176.600 0.006 0.000 0.989 109 E CA 1.395 57.707 56.400 -0.148 0.000 0.824 109 E CB 0.203 29.825 29.700 -0.130 0.000 0.756 109 E HN 0.851 nan 8.360 nan 0.000 0.477 110 T N -2.013 112.480 114.554 -0.101 0.000 2.912 110 T HA 0.301 4.651 4.350 0.000 0.000 0.288 110 T C 0.769 175.315 174.700 -0.256 0.000 1.030 110 T CA -0.803 61.268 62.100 -0.049 0.000 1.020 110 T CB 1.889 70.704 68.868 -0.088 0.000 1.056 110 T HN -0.169 nan 8.240 nan 0.000 0.480 111 I N 1.558 121.908 120.570 -0.367 0.000 2.394 111 I HA -0.019 4.151 4.170 0.000 0.000 0.251 111 I C 1.562 177.626 176.117 -0.089 0.000 1.136 111 I CA 1.177 62.150 61.300 -0.545 0.000 1.425 111 I CB -0.269 37.220 38.000 -0.853 0.000 1.079 111 I HN 0.874 nan 8.210 nan 0.000 0.425 112 N N -0.627 118.019 118.700 -0.090 0.000 2.235 112 N HA 0.190 4.931 4.740 0.000 0.000 0.231 112 N C 0.587 176.101 175.510 0.007 0.000 1.177 112 N CA 0.245 53.297 53.050 0.002 0.000 0.874 112 N CB -0.450 38.002 38.487 -0.058 0.000 1.097 112 N HN 0.185 nan 8.380 nan 0.000 0.518 113 G N -0.370 108.383 108.800 -0.077 0.000 2.509 113 G HA2 0.180 4.140 3.960 0.000 0.000 0.269 113 G HA3 0.180 4.140 3.960 0.000 0.000 0.269 113 G C -0.728 174.151 174.900 -0.034 0.000 1.416 113 G CA -0.446 44.596 45.100 -0.096 0.000 1.052 113 G HN 0.175 nan 8.290 nan 0.000 0.542 114 D N 0.446 120.814 120.400 -0.053 0.000 2.380 114 D HA 0.182 4.822 4.640 0.000 0.000 0.230 114 D C -0.381 175.920 176.300 0.001 0.000 1.154 114 D CA -0.013 54.007 54.000 0.032 0.000 0.859 114 D CB 0.634 41.445 40.800 0.019 0.000 1.045 114 D HN 0.165 nan 8.370 nan 0.000 0.495 115 W N 1.772 123.044 121.300 -0.047 0.000 2.137 115 W HA 0.045 4.705 4.660 0.000 0.000 0.344 115 W C 1.562 178.067 176.519 -0.025 0.000 1.286 115 W CA -0.477 56.843 57.345 -0.041 0.000 1.240 115 W CB 0.265 29.694 29.460 -0.052 0.000 1.141 115 W HN 0.185 nan 8.180 nan 0.000 0.579 116 S N 1.155 116.964 115.700 0.182 0.000 2.617 116 S HA 0.179 4.649 4.470 0.000 0.000 0.259 116 S C 0.052 174.738 174.600 0.142 0.000 1.301 116 S CA -0.842 57.425 58.200 0.112 0.000 0.984 116 S CB 0.620 63.859 63.200 0.064 0.000 0.954 116 S HN 0.436 nan 8.310 nan 0.000 0.572 117 E N 2.274 122.534 120.200 0.100 0.000 2.366 117 E HA 0.297 4.647 4.350 0.000 0.000 0.266 117 E C -2.082 174.594 176.600 0.127 0.000 1.051 117 E CA -2.010 54.447 56.400 0.095 0.000 0.884 117 E CB 0.122 29.860 29.700 0.064 0.000 1.006 117 E HN 0.529 nan 8.360 nan 0.000 0.417 118 P HA 0.083 nan 4.420 nan 0.000 0.266 118 P C -0.230 177.176 177.300 0.177 0.000 1.195 118 P CA 0.374 63.575 63.100 0.169 0.000 0.768 118 P CB 0.581 32.299 31.700 0.031 0.000 0.838 119 I N 3.013 123.714 120.570 0.218 0.000 2.362 119 I HA 0.222 4.392 4.170 0.000 0.000 0.289 119 I C 0.863 177.110 176.117 0.216 0.000 0.994 119 I CA -0.932 60.490 61.300 0.205 0.000 1.158 119 I CB 1.258 39.389 38.000 0.219 0.000 1.315 119 I HN 0.127 nan 8.210 nan 0.000 0.451 120 K N 6.328 126.844 120.400 0.193 0.000 2.416 120 K HA 0.217 4.537 4.320 0.000 0.000 0.283 120 K C 0.195 176.815 176.600 0.034 0.000 1.037 120 K CA 0.065 56.408 56.287 0.093 0.000 0.995 120 K CB 1.134 33.677 32.500 0.072 0.000 0.938 120 K HN 0.562 nan 8.250 nan 0.000 0.475 121 L N 1.746 122.927 121.223 -0.070 0.000 2.639 121 L HA 0.128 4.469 4.340 0.000 0.000 0.183 121 L C 0.565 177.414 176.870 -0.036 0.000 1.308 121 L CA 0.010 54.835 54.840 -0.024 0.000 0.875 121 L CB -0.154 41.862 42.059 -0.070 0.000 1.189 121 L HN 0.751 nan 8.230 nan 0.000 0.523 122 N N -2.612 116.036 118.700 -0.086 0.000 3.243 122 N HA 0.232 4.972 4.740 0.000 0.000 0.280 122 N C -0.676 174.789 175.510 -0.075 0.000 1.545 122 N CA -0.499 52.520 53.050 -0.052 0.000 0.854 122 N CB 1.565 40.039 38.487 -0.020 0.000 1.612 122 N HN -0.090 nan 8.380 nan 0.000 0.577 123 S N -1.343 114.337 115.700 -0.033 0.000 2.820 123 S HA 0.073 4.544 4.470 0.000 0.000 0.265 123 S C 0.827 175.398 174.600 -0.048 0.000 1.043 123 S CA 0.112 58.282 58.200 -0.050 0.000 1.245 123 S CB -0.279 62.947 63.200 0.042 0.000 1.187 123 S HN 0.672 nan 8.310 nan 0.000 0.673 124 S N 1.475 117.163 115.700 -0.020 0.000 2.493 124 S HA 0.285 4.755 4.470 0.000 0.000 0.243 124 S C 1.052 175.640 174.600 -0.019 0.000 0.991 124 S CA 0.755 58.958 58.200 0.003 0.000 0.957 124 S CB -0.105 63.098 63.200 0.004 0.000 0.756 124 S HN 0.740 nan 8.310 nan 0.000 0.521 125 G N 0.091 108.840 108.800 -0.085 0.000 2.338 125 G HA2 0.444 4.404 3.960 0.000 0.000 0.295 125 G HA3 0.444 4.404 3.960 0.000 0.000 0.295 125 G C -0.689 174.096 174.900 -0.191 0.000 1.461 125 G CA -0.744 44.241 45.100 -0.191 0.000 0.817 125 G HN 0.305 nan 8.290 nan 0.000 0.556 126 F N -1.150 118.743 119.950 -0.095 0.000 2.294 126 F HA 0.739 5.266 4.527 0.000 0.000 0.319 126 F C 0.644 176.477 175.800 0.055 0.000 1.107 126 F CA -0.238 57.720 58.000 -0.070 0.000 1.094 126 F CB 0.250 39.177 39.000 -0.121 0.000 1.508 126 F HN 0.413 nan 8.300 nan 0.000 0.506 127 D N -0.593 120.066 120.400 0.432 0.000 2.746 127 D HA -0.138 4.502 4.640 0.000 0.000 0.236 127 D C -0.176 176.206 176.300 0.136 0.000 1.129 127 D CA 0.801 54.991 54.000 0.317 0.000 0.691 127 D CB -1.488 39.507 40.800 0.325 0.000 1.077 127 D HN 0.934 nan 8.370 nan 0.000 0.432 128 A N -0.088 122.801 122.820 0.116 0.000 2.462 128 A HA 0.547 4.867 4.320 0.000 0.000 0.243 128 A C 0.667 178.319 177.584 0.113 0.000 1.076 128 A CA 0.443 52.519 52.037 0.065 0.000 0.773 128 A CB 1.029 20.043 19.000 0.022 0.000 1.010 128 A HN 0.232 nan 8.150 nan 0.000 0.493 129 S N 0.683 116.443 115.700 0.099 0.000 2.546 129 S HA 0.528 4.998 4.470 0.000 0.000 0.272 129 S C -1.441 173.223 174.600 0.107 0.000 1.140 129 S CA -0.535 57.766 58.200 0.168 0.000 0.920 129 S CB 0.978 64.334 63.200 0.260 0.000 1.083 129 S HN 0.994 nan 8.310 nan 0.000 0.476 130 L N 5.176 126.447 121.223 0.080 0.000 2.272 130 L HA 0.692 5.032 4.340 0.000 0.000 0.289 130 L C -1.106 175.707 176.870 -0.095 0.000 1.032 130 L CA -0.369 54.428 54.840 -0.072 0.000 0.810 130 L CB 0.747 42.691 42.059 -0.192 0.000 1.205 130 L HN 0.657 nan 8.230 nan 0.000 0.422 131 F N 4.511 124.325 119.950 -0.227 0.000 2.427 131 F HA 0.460 4.987 4.527 0.000 0.000 0.346 131 F C -0.671 174.993 175.800 -0.227 0.000 1.120 131 F CA -0.521 57.393 58.000 -0.144 0.000 1.033 131 F CB 0.662 39.676 39.000 0.023 0.000 1.126 131 F HN 0.583 nan 8.300 nan 0.000 0.462 132 H N 4.181 122.919 119.070 -0.553 0.000 2.685 132 H HA 0.234 4.790 4.556 0.000 0.000 0.286 132 H C -0.459 174.372 175.328 -0.830 0.000 1.102 132 H CA -0.637 55.060 56.048 -0.585 0.000 1.254 132 H CB 0.447 29.994 29.762 -0.357 0.000 1.397 132 H HN 0.518 nan 8.280 nan 0.000 0.473 133 D N 0.917 120.886 120.400 -0.718 0.000 2.357 133 D HA -0.039 4.601 4.640 0.000 0.000 0.242 133 D C 1.271 177.558 176.300 -0.021 0.000 1.153 133 D CA -0.097 53.708 54.000 -0.325 0.000 0.918 133 D CB 1.129 42.018 40.800 0.148 0.000 1.181 133 D HN 0.631 nan 8.370 nan 0.000 0.435 134 T N -1.452 113.169 114.554 0.111 0.000 3.051 134 T HA -0.158 4.193 4.350 0.000 0.000 0.269 134 T C 0.820 175.547 174.700 0.046 0.000 1.127 134 T CA 0.870 62.993 62.100 0.038 0.000 1.107 134 T CB -0.114 68.715 68.868 -0.065 0.000 0.898 134 T HN 0.452 nan 8.240 nan 0.000 0.517 135 D N 0.303 120.761 120.400 0.097 0.000 2.340 135 D HA 0.267 4.907 4.640 0.000 0.000 0.217 135 D C 1.605 177.932 176.300 0.044 0.000 1.081 135 D CA 0.356 54.405 54.000 0.081 0.000 0.842 135 D CB -0.523 40.355 40.800 0.131 0.000 0.934 135 D HN 0.521 nan 8.370 nan 0.000 0.511 136 G N 0.210 109.021 108.800 0.018 0.000 2.195 136 G HA2 -0.284 3.676 3.960 0.000 0.000 0.246 136 G HA3 -0.284 3.676 3.960 0.000 0.000 0.246 136 G C 0.215 175.091 174.900 -0.041 0.000 0.984 136 G CA 0.031 45.124 45.100 -0.012 0.000 0.633 136 G HN 0.438 nan 8.290 nan 0.000 0.525 137 K N 0.767 121.146 120.400 -0.035 0.000 2.185 137 K HA 0.548 4.868 4.320 0.000 0.000 0.271 137 K C 0.131 176.578 176.600 -0.255 0.000 1.013 137 K CA -0.077 56.120 56.287 -0.151 0.000 0.943 137 K CB 0.824 33.254 32.500 -0.117 0.000 0.998 137 K HN 0.208 nan 8.250 nan 0.000 0.468 138 K N 2.197 122.347 120.400 -0.416 0.000 2.316 138 K HA 0.398 4.719 4.320 0.000 0.000 0.251 138 K C -1.252 175.063 176.600 -0.475 0.000 0.934 138 K CA -0.776 55.294 56.287 -0.360 0.000 0.802 138 K CB 1.450 33.813 32.500 -0.228 0.000 1.171 138 K HN 0.395 nan 8.250 nan 0.000 0.426 139 Y N 0.884 121.181 120.300 -0.005 0.000 2.492 139 Y HA 0.397 4.947 4.550 0.000 0.000 0.346 139 Y C -0.819 175.117 175.900 0.060 0.000 0.997 139 Y CA -1.196 56.960 58.100 0.093 0.000 1.025 139 Y CB 1.672 40.244 38.460 0.188 0.000 1.263 139 Y HN 0.353 nan 8.280 nan 0.000 0.454 140 L N 4.046 125.388 121.223 0.197 0.000 2.282 140 L HA 0.658 4.999 4.340 0.000 0.000 0.288 140 L C -1.445 175.481 176.870 0.093 0.000 1.033 140 L CA -0.298 54.599 54.840 0.096 0.000 0.807 140 L CB 0.662 42.750 42.059 0.048 0.000 1.209 140 L HN 0.589 nan 8.230 nan 0.000 0.423 141 L N 5.849 127.107 121.223 0.059 0.000 2.330 141 L HA 0.710 5.050 4.340 0.000 0.000 0.271 141 L C -0.580 176.287 176.870 -0.006 0.000 1.013 141 L CA -0.606 54.242 54.840 0.014 0.000 0.816 141 L CB 1.845 43.892 42.059 -0.020 0.000 1.287 141 L HN 0.855 nan 8.230 nan 0.000 0.435 142 N N 1.245 119.925 118.700 -0.033 0.000 3.265 142 N HA 0.270 5.010 4.740 0.000 0.000 0.235 142 N C -1.384 174.074 175.510 -0.087 0.000 1.343 142 N CA -0.890 52.127 53.050 -0.054 0.000 0.904 142 N CB 1.463 39.920 38.487 -0.049 0.000 1.492 142 N HN 0.434 nan 8.380 nan 0.000 0.504 143 M N -0.208 119.304 119.600 -0.146 0.000 2.255 143 M HA 0.515 4.995 4.480 0.000 0.000 0.336 143 M C -0.728 175.449 176.300 -0.206 0.000 1.135 143 M CA -0.420 54.776 55.300 -0.173 0.000 1.145 143 M CB 0.248 32.717 32.600 -0.217 0.000 1.473 143 M HN 0.512 nan 8.290 nan 0.000 0.462 144 L N 4.322 125.455 121.223 -0.150 0.000 2.257 144 L HA 0.414 4.754 4.340 0.000 0.000 0.290 144 L C -1.483 175.309 176.870 -0.130 0.000 1.044 144 L CA -0.018 54.753 54.840 -0.115 0.000 0.810 144 L CB 0.643 42.645 42.059 -0.095 0.000 1.193 144 L HN 0.837 nan 8.230 nan 0.000 0.425 145 W N 6.276 127.411 121.300 -0.274 0.000 2.335 145 W HA 0.209 4.869 4.660 0.000 0.000 0.306 145 W C -0.741 175.690 176.519 -0.146 0.000 1.216 145 W CA -0.400 56.786 57.345 -0.264 0.000 1.237 145 W CB 1.209 30.544 29.460 -0.207 0.000 1.243 145 W HN 0.549 nan 8.180 nan 0.000 0.493 146 D N 5.376 125.344 120.400 -0.720 0.000 2.392 146 D HA -0.000 4.640 4.640 0.000 0.000 0.228 146 D C 1.395 177.231 176.300 -0.773 0.000 1.074 146 D CA -0.101 53.554 54.000 -0.576 0.000 0.838 146 D CB 0.719 41.249 40.800 -0.450 0.000 1.067 146 D HN 0.568 nan 8.370 nan 0.000 0.511 147 H N 2.828 121.565 119.070 -0.554 0.000 2.535 147 H HA 0.145 4.701 4.556 0.000 0.000 0.273 147 H C 0.071 175.080 175.328 -0.532 0.000 0.983 147 H CA -0.081 55.569 56.048 -0.663 0.000 1.238 147 H CB 0.199 29.244 29.762 -1.196 0.000 1.412 147 H HN 0.167 nan 8.280 nan 0.000 0.562 148 R N 1.230 121.239 120.500 -0.819 0.000 2.538 148 R HA -0.017 4.324 4.340 0.000 0.000 0.282 148 R C 1.323 177.451 176.300 -0.286 0.000 1.009 148 R CA -0.341 55.468 56.100 -0.485 0.000 1.063 148 R CB 0.882 30.925 30.300 -0.428 0.000 0.945 148 R HN 0.145 nan 8.270 nan 0.000 0.414 149 I N 1.856 122.315 120.570 -0.185 0.000 2.151 149 I HA -0.277 3.893 4.170 0.000 0.000 0.243 149 I C 1.114 177.167 176.117 -0.107 0.000 1.080 149 I CA 1.630 62.858 61.300 -0.120 0.000 1.339 149 I CB -0.623 37.335 38.000 -0.069 0.000 1.039 149 I HN 0.578 nan 8.210 nan 0.000 0.409 150 D N 1.379 121.718 120.400 -0.102 0.000 2.323 150 D HA 0.080 4.720 4.640 0.000 0.000 0.239 150 D C 0.450 176.697 176.300 -0.089 0.000 1.129 150 D CA 0.315 54.263 54.000 -0.087 0.000 0.865 150 D CB 0.177 40.936 40.800 -0.069 0.000 0.913 150 D HN 0.398 nan 8.370 nan 0.000 0.517 151 R N -0.601 119.841 120.500 -0.097 0.000 2.740 151 R HA 0.314 4.654 4.340 0.000 0.000 0.273 151 R C -0.262 176.045 176.300 0.011 0.000 0.998 151 R CA -0.828 55.264 56.100 -0.013 0.000 0.900 151 R CB 1.440 31.712 30.300 -0.047 0.000 1.223 151 R HN 0.234 nan 8.270 nan 0.000 0.466 152 H N 0.114 119.091 119.070 -0.154 0.000 2.848 152 H HA 0.087 4.643 4.556 0.000 0.000 0.341 152 H C 0.259 175.441 175.328 -0.244 0.000 1.060 152 H CA -0.630 55.338 56.048 -0.134 0.000 1.444 152 H CB 0.762 30.488 29.762 -0.060 0.000 1.446 152 H HN 0.515 nan 8.280 nan 0.000 0.583 153 S N 2.164 117.718 115.700 -0.242 0.000 2.400 153 S HA -0.150 4.320 4.470 0.000 0.000 0.232 153 S C 0.401 174.519 174.600 -0.803 0.000 1.025 153 S CA 1.036 58.713 58.200 -0.872 0.000 0.993 153 S CB -0.165 62.196 63.200 -1.399 0.000 0.808 153 S HN 0.440 nan 8.310 nan 0.000 0.478 154 F N 1.658 121.401 119.950 -0.344 0.000 2.406 154 F HA 0.385 4.912 4.527 0.000 0.000 0.358 154 F C 1.442 177.050 175.800 -0.321 0.000 1.161 154 F CA -0.842 57.023 58.000 -0.225 0.000 1.185 154 F CB 0.363 39.313 39.000 -0.084 0.000 1.421 154 F HN 0.076 nan 8.300 nan 0.000 0.576 155 G N 1.785 110.449 108.800 -0.226 0.000 3.061 155 G HA2 0.408 4.368 3.960 0.000 0.000 0.208 155 G HA3 0.408 4.368 3.960 0.000 0.000 0.208 155 G C 0.725 175.511 174.900 -0.190 0.000 1.175 155 G CA 0.394 45.345 45.100 -0.248 0.000 0.812 155 G HN 1.020 nan 8.290 nan 0.000 0.523 156 G N -0.431 108.284 108.800 -0.141 0.000 2.498 156 G HA2 -0.046 3.914 3.960 0.000 0.000 0.651 156 G HA3 -0.046 3.914 3.960 0.000 0.000 0.651 156 G C -0.873 173.986 174.900 -0.068 0.000 1.284 156 G CA -0.812 44.212 45.100 -0.125 0.000 0.950 156 G HN 0.283 nan 8.290 nan 0.000 0.511 157 I N 1.401 121.950 120.570 -0.035 0.000 2.321 157 I HA 0.525 4.695 4.170 0.000 0.000 0.291 157 I C 1.077 177.181 176.117 -0.023 0.000 0.998 157 I CA -0.781 60.511 61.300 -0.014 0.000 1.227 157 I CB 0.535 38.556 38.000 0.034 0.000 1.368 157 I HN 0.927 nan 8.210 nan 0.000 0.466 158 V N 5.733 125.628 119.914 -0.032 0.000 2.850 158 V HA 0.727 4.847 4.120 0.000 0.000 0.315 158 V C -0.375 175.713 176.094 -0.009 0.000 1.064 158 V CA -0.748 61.541 62.300 -0.019 0.000 0.979 158 V CB 2.724 34.536 31.823 -0.018 0.000 1.039 158 V HN 0.663 nan 8.190 nan 0.000 0.452 159 I N 1.614 122.191 120.570 0.011 0.000 2.769 159 I HA 0.654 4.824 4.170 0.000 0.000 0.298 159 I C -1.097 175.075 176.117 0.091 0.000 1.128 159 I CA -0.444 60.882 61.300 0.044 0.000 1.031 159 I CB 2.149 40.152 38.000 0.005 0.000 1.235 159 I HN 1.019 nan 8.210 nan 0.000 0.423 160 Q N 5.371 125.263 119.800 0.153 0.000 2.295 160 Q HA 0.248 4.588 4.340 0.000 0.000 0.268 160 Q C -1.496 174.628 176.000 0.207 0.000 1.010 160 Q CA -0.672 55.225 55.803 0.158 0.000 0.856 160 Q CB 2.102 30.898 28.738 0.097 0.000 1.349 160 Q HN 0.700 nan 8.270 nan 0.000 0.412 161 E N 2.519 122.821 120.200 0.170 0.000 2.414 161 E HA -0.012 4.338 4.350 0.000 0.000 0.263 161 E C -1.567 175.026 176.600 -0.012 0.000 1.000 161 E CA -0.008 56.364 56.400 -0.046 0.000 0.914 161 E CB 0.575 30.181 29.700 -0.156 0.000 0.948 161 E HN 0.486 nan 8.360 nan 0.000 0.444 162 Y N 3.363 123.551 120.300 -0.186 0.000 2.331 162 Y HA 0.236 4.786 4.550 0.000 0.000 0.338 162 Y C -0.534 175.299 175.900 -0.111 0.000 0.976 162 Y CA -0.680 57.358 58.100 -0.104 0.000 1.137 162 Y CB 1.557 39.971 38.460 -0.078 0.000 1.172 162 Y HN 0.362 nan 8.280 nan 0.000 0.478 163 S N 4.754 120.033 115.700 -0.701 0.000 2.416 163 S HA 0.067 4.538 4.470 0.000 0.000 0.287 163 S C 0.791 174.917 174.600 -0.790 0.000 1.139 163 S CA -0.482 57.388 58.200 -0.549 0.000 1.058 163 S CB 0.150 63.157 63.200 -0.322 0.000 0.967 163 S HN 0.955 nan 8.310 nan 0.000 0.495 164 D N 4.635 124.789 120.400 -0.409 0.000 2.144 164 D HA -0.071 4.569 4.640 0.000 0.000 0.200 164 D C 1.593 177.866 176.300 -0.044 0.000 0.978 164 D CA 1.388 55.340 54.000 -0.079 0.000 0.833 164 D CB 0.248 41.162 40.800 0.190 0.000 0.961 164 D HN 0.382 nan 8.370 nan 0.000 0.470 165 K N 0.425 120.776 120.400 -0.081 0.000 2.031 165 K HA -0.045 4.275 4.320 0.000 0.000 0.205 165 K C 2.017 178.582 176.600 -0.058 0.000 1.049 165 K CA 0.969 57.229 56.287 -0.045 0.000 0.939 165 K CB -0.353 32.120 32.500 -0.044 0.000 0.717 165 K HN 0.391 nan 8.250 nan 0.000 0.438 166 E N 0.952 121.087 120.200 -0.107 0.000 2.481 166 E HA -0.012 4.338 4.350 0.000 0.000 0.195 166 E C -0.426 176.128 176.600 -0.077 0.000 1.047 166 E CA -0.147 56.203 56.400 -0.084 0.000 0.867 166 E CB 0.080 29.724 29.700 -0.093 0.000 0.858 166 E HN 0.203 nan 8.360 nan 0.000 0.513 167 Q N 0.462 120.188 119.800 -0.122 0.000 2.452 167 Q HA -0.242 4.098 4.340 0.000 0.000 0.318 167 Q C -0.791 175.239 176.000 0.050 0.000 1.386 167 Q CA 1.025 56.827 55.803 -0.001 0.000 0.872 167 Q CB -1.625 27.178 28.738 0.110 0.000 1.151 167 Q HN 0.351 nan 8.270 nan 0.000 0.417 168 K N -1.830 118.495 120.400 -0.124 0.000 2.642 168 K HA 0.593 4.913 4.320 0.000 0.000 0.290 168 K C -1.119 175.472 176.600 -0.015 0.000 1.006 168 K CA -1.161 55.151 56.287 0.042 0.000 0.869 168 K CB 0.919 33.430 32.500 0.019 0.000 1.499 168 K HN 0.016 nan 8.250 nan 0.000 0.403 169 L N 2.821 124.115 121.223 0.118 0.000 2.380 169 L HA 0.431 4.771 4.340 0.000 0.000 0.273 169 L C 0.346 177.228 176.870 0.020 0.000 1.138 169 L CA -0.703 54.197 54.840 0.101 0.000 0.832 169 L CB 0.295 42.425 42.059 0.119 0.000 1.124 169 L HN 0.593 nan 8.230 nan 0.000 0.454 170 I N -0.697 119.870 120.570 -0.005 0.000 2.910 170 I HA 0.936 5.106 4.170 0.000 0.000 0.310 170 I C 0.721 176.843 176.117 0.008 0.000 1.043 170 I CA -0.487 60.804 61.300 -0.016 0.000 1.053 170 I CB 1.741 39.711 38.000 -0.050 0.000 1.242 170 I HN 0.715 nan 8.210 nan 0.000 0.452 171 G N 2.794 111.599 108.800 0.007 0.000 2.528 171 G HA2 -0.155 3.805 3.960 0.000 0.000 0.262 171 G HA3 -0.155 3.805 3.960 0.000 0.000 0.262 171 G C -0.588 174.327 174.900 0.025 0.000 1.200 171 G CA -0.188 44.923 45.100 0.018 0.000 0.951 171 G HN 0.828 nan 8.290 nan 0.000 0.566 172 K N 1.459 121.878 120.400 0.032 0.000 2.422 172 K HA 0.565 4.886 4.320 0.000 0.000 0.251 172 K C -2.365 174.258 176.600 0.038 0.000 0.933 172 K CA -1.509 54.796 56.287 0.030 0.000 0.798 172 K CB 2.475 34.989 32.500 0.023 0.000 1.238 172 K HN 0.533 nan 8.250 nan 0.000 0.428 173 P HA 0.248 nan 4.420 nan 0.000 0.274 173 P C -1.027 176.287 177.300 0.024 0.000 1.237 173 P CA -0.360 62.762 63.100 0.036 0.000 0.793 173 P CB 0.745 32.462 31.700 0.028 0.000 0.977 174 K N -0.443 119.970 120.400 0.021 0.000 2.542 174 K HA 0.439 4.759 4.320 0.000 0.000 0.259 174 K C -1.234 175.369 176.600 0.006 0.000 0.932 174 K CA -1.090 55.204 56.287 0.011 0.000 0.820 174 K CB 1.153 33.661 32.500 0.014 0.000 1.345 174 K HN 0.022 nan 8.250 nan 0.000 0.432 175 V N 4.028 123.942 119.914 -0.002 0.000 2.521 175 V HA 0.070 4.190 4.120 0.000 0.000 0.286 175 V C 1.222 177.331 176.094 0.024 0.000 1.034 175 V CA -0.029 62.269 62.300 -0.003 0.000 1.045 175 V CB 0.180 31.988 31.823 -0.025 0.000 0.974 175 V HN 0.880 nan 8.190 nan 0.000 0.480 176 I N 1.119 121.716 120.570 0.046 0.000 4.181 176 I HA 0.517 4.687 4.170 0.000 0.000 0.331 176 I C -0.005 176.243 176.117 0.219 0.000 1.312 176 I CA 0.353 61.720 61.300 0.110 0.000 1.146 176 I CB 0.645 38.695 38.000 0.083 0.000 1.074 176 I HN 0.450 nan 8.210 nan 0.000 0.402 177 F N 1.658 121.567 119.950 -0.068 0.000 2.635 177 F HA 0.410 4.937 4.527 0.000 0.000 0.314 177 F C -0.211 175.544 175.800 -0.075 0.000 1.119 177 F CA -0.887 57.066 58.000 -0.078 0.000 1.000 177 F CB 1.948 40.835 39.000 -0.188 0.000 1.278 177 F HN -0.061 nan 8.300 nan 0.000 0.446 178 E N 3.078 122.879 120.200 -0.665 0.000 2.583 178 E HA 0.426 4.776 4.350 0.000 0.000 0.213 178 E C 0.664 176.811 176.600 -0.755 0.000 0.989 178 E CA 0.181 56.246 56.400 -0.557 0.000 0.991 178 E CB 0.745 30.255 29.700 -0.316 0.000 1.040 178 E HN 0.998 nan 8.360 nan 0.000 0.481 179 G N 1.515 109.386 108.800 -1.550 0.000 2.741 179 G HA2 -0.280 3.680 3.960 0.000 0.000 0.222 179 G HA3 -0.280 3.680 3.960 0.000 0.000 0.222 179 G C 0.241 174.866 174.900 -0.459 0.000 1.364 179 G CA -0.264 44.271 45.100 -0.941 0.000 0.866 179 G HN 0.221 nan 8.290 nan 0.000 0.555 180 T N -3.641 110.797 114.554 -0.194 0.000 2.819 180 T HA 0.607 4.957 4.350 0.000 0.000 0.271 180 T C 1.360 176.002 174.700 -0.097 0.000 0.986 180 T CA 0.841 62.882 62.100 -0.099 0.000 0.989 180 T CB 1.375 70.224 68.868 -0.031 0.000 1.396 180 T HN 1.161 nan 8.240 nan 0.000 0.597 181 D N -0.758 119.597 120.400 -0.076 0.000 2.378 181 D HA -0.069 4.572 4.640 0.000 0.000 0.222 181 D C 1.770 178.010 176.300 -0.100 0.000 0.980 181 D CA 0.297 54.251 54.000 -0.078 0.000 0.907 181 D CB -0.270 40.489 40.800 -0.069 0.000 0.899 181 D HN 0.334 nan 8.370 nan 0.000 0.527 182 R N 0.775 121.210 120.500 -0.108 0.000 2.148 182 R HA 0.014 4.354 4.340 0.000 0.000 0.223 182 R C 0.428 176.649 176.300 -0.132 0.000 1.088 182 R CA 0.410 56.430 56.100 -0.132 0.000 0.985 182 R CB -0.218 30.017 30.300 -0.109 0.000 0.880 182 R HN 0.112 nan 8.270 nan 0.000 0.451 183 K N -2.116 118.211 120.400 -0.122 0.000 1.800 183 K HA -0.280 4.040 4.320 0.000 0.000 0.567 183 K C -0.052 176.405 176.600 -0.239 0.000 1.766 183 K CA 1.049 57.252 56.287 -0.139 0.000 0.996 183 K CB -0.959 31.494 32.500 -0.078 0.000 1.627 183 K HN 0.079 nan 8.250 nan 0.000 0.691 184 L N -1.104 119.874 121.223 -0.408 0.000 3.737 184 L HA -0.212 4.128 4.340 0.000 0.000 0.418 184 L C 0.043 176.545 176.870 -0.613 0.000 1.216 184 L CA 1.608 55.800 54.840 -1.080 0.000 0.915 184 L CB -2.469 39.047 42.059 -0.905 0.000 1.834 184 L HN 0.563 nan 8.230 nan 0.000 0.943 185 T N 0.686 115.113 114.554 -0.213 0.000 2.829 185 T HA 0.399 4.749 4.350 0.000 0.000 0.293 185 T C 0.580 175.380 174.700 0.166 0.000 0.970 185 T CA 0.555 62.646 62.100 -0.015 0.000 1.168 185 T CB 0.563 69.400 68.868 -0.053 0.000 0.911 185 T HN 0.656 nan 8.240 nan 0.000 0.535 186 E N 1.566 121.850 120.200 0.140 0.000 2.343 186 E HA 0.593 4.943 4.350 0.000 0.000 0.257 186 E C -0.465 176.130 176.600 -0.007 0.000 1.079 186 E CA -1.215 55.289 56.400 0.174 0.000 0.891 186 E CB 0.415 30.377 29.700 0.437 0.000 1.732 186 E HN 0.492 nan 8.360 nan 0.000 0.465 187 A N 0.312 123.083 122.820 -0.081 0.000 2.640 187 A HA -0.108 4.212 4.320 0.000 0.000 0.300 187 A C -2.110 175.193 177.584 -0.469 0.000 1.499 187 A CA 0.781 52.565 52.037 -0.421 0.000 0.759 187 A CB -1.949 16.439 19.000 -1.020 0.000 1.048 187 A HN 0.447 nan 8.150 nan 0.000 0.450 188 P HA 0.347 nan 4.420 nan 0.000 0.271 188 P C -0.550 176.517 177.300 -0.388 0.000 1.220 188 P CA 0.652 63.588 63.100 -0.274 0.000 0.768 188 P CB 0.562 32.170 31.700 -0.152 0.000 0.848 189 H N 2.339 121.353 119.070 -0.093 0.000 2.877 189 H HA 0.376 4.932 4.556 0.000 0.000 0.347 189 H C -0.544 174.536 175.328 -0.414 0.000 1.042 189 H CA -0.721 55.213 56.048 -0.190 0.000 1.276 189 H CB 1.578 31.324 29.762 -0.027 0.000 1.681 189 H HN 0.276 nan 8.280 nan 0.000 0.521 190 L N 3.686 124.622 121.223 -0.478 0.000 2.322 190 L HA 0.433 4.773 4.340 0.000 0.000 0.279 190 L C -1.277 175.092 176.870 -0.834 0.000 1.036 190 L CA -0.508 53.924 54.840 -0.680 0.000 0.807 190 L CB 0.617 42.062 42.059 -1.023 0.000 1.226 190 L HN 0.463 nan 8.230 nan 0.000 0.433 191 Y N 2.209 122.515 120.300 0.010 0.000 2.396 191 Y HA 0.311 4.861 4.550 0.000 0.000 0.332 191 Y C -0.614 175.527 175.900 0.401 0.000 1.034 191 Y CA -0.625 57.675 58.100 0.333 0.000 1.057 191 Y CB 1.330 40.028 38.460 0.397 0.000 1.220 191 Y HN 0.578 nan 8.280 nan 0.000 0.440 192 H N 4.598 123.974 119.070 0.509 0.000 2.787 192 H HA 0.579 5.135 4.556 0.000 0.000 0.275 192 H C -1.082 174.389 175.328 0.240 0.000 1.183 192 H CA -0.385 55.780 56.048 0.196 0.000 1.290 192 H CB 0.200 30.036 29.762 0.123 0.000 1.438 192 H HN 0.587 nan 8.280 nan 0.000 0.487 193 I N 5.430 126.307 120.570 0.513 0.000 2.382 193 I HA 0.274 4.444 4.170 0.000 0.000 0.286 193 I C 1.090 177.344 176.117 0.228 0.000 1.002 193 I CA -0.153 61.338 61.300 0.319 0.000 1.135 193 I CB 1.545 39.634 38.000 0.148 0.000 1.288 193 I HN 0.942 nan 8.210 nan 0.000 0.448 194 G N 5.804 114.636 108.800 0.054 0.000 2.591 194 G HA2 -0.365 3.595 3.960 0.000 0.000 0.298 194 G HA3 -0.365 3.595 3.960 0.000 0.000 0.298 194 G C 0.325 175.213 174.900 -0.021 0.000 1.195 194 G CA 0.705 45.796 45.100 -0.014 0.000 0.989 194 G HN 0.736 nan 8.290 nan 0.000 0.551 195 N N 0.227 118.865 118.700 -0.104 0.000 2.314 195 N HA 0.428 5.168 4.740 0.000 0.000 0.200 195 N C -0.445 174.764 175.510 -0.502 0.000 1.135 195 N CA 0.175 53.053 53.050 -0.287 0.000 0.835 195 N CB 0.260 38.487 38.487 -0.432 0.000 0.989 195 N HN 0.416 nan 8.380 nan 0.000 0.478 196 Y N -1.032 119.187 120.300 -0.135 0.000 2.605 196 Y HA 0.383 4.933 4.550 0.000 0.000 0.343 196 Y C -1.035 174.604 175.900 -0.436 0.000 1.036 196 Y CA -1.131 56.747 58.100 -0.369 0.000 1.065 196 Y CB 0.961 38.982 38.460 -0.731 0.000 1.288 196 Y HN -0.105 nan 8.280 nan 0.000 0.481 197 Y N 1.179 121.334 120.300 -0.243 0.000 2.356 197 Y HA 0.383 4.933 4.550 0.000 0.000 0.334 197 Y C -1.225 174.614 175.900 -0.101 0.000 0.958 197 Y CA -0.933 57.069 58.100 -0.164 0.000 1.196 197 Y CB 0.491 38.827 38.460 -0.207 0.000 1.137 197 Y HN 0.410 nan 8.280 nan 0.000 0.485 198 Y N 4.240 124.710 120.300 0.282 0.000 2.383 198 Y HA 0.319 4.870 4.550 0.000 0.000 0.344 198 Y C -0.337 175.668 175.900 0.175 0.000 0.986 198 Y CA -0.808 57.445 58.100 0.254 0.000 1.175 198 Y CB 0.826 39.455 38.460 0.281 0.000 1.152 198 Y HN 0.423 nan 8.280 nan 0.000 0.511 199 L N 6.038 127.310 121.223 0.081 0.000 2.255 199 L HA 0.445 4.785 4.340 0.000 0.000 0.289 199 L C -1.208 175.593 176.870 -0.114 0.000 1.046 199 L CA -0.647 54.052 54.840 -0.236 0.000 0.816 199 L CB 0.326 41.854 42.059 -0.886 0.000 1.197 199 L HN 0.579 nan 8.230 nan 0.000 0.427 200 L N 5.713 126.975 121.223 0.065 0.000 2.307 200 L HA 0.797 5.138 4.340 0.000 0.000 0.282 200 L C 0.036 176.910 176.870 0.006 0.000 1.051 200 L CA 0.404 55.312 54.840 0.114 0.000 0.804 200 L CB 1.497 43.765 42.059 0.348 0.000 1.197 200 L HN 0.865 nan 8.230 nan 0.000 0.431 201 T N 1.819 116.367 114.554 -0.010 0.000 2.841 201 T HA 0.919 5.269 4.350 0.000 0.000 0.296 201 T C -0.743 173.940 174.700 -0.028 0.000 1.166 201 T CA -0.511 61.573 62.100 -0.027 0.000 1.007 201 T CB 1.404 70.314 68.868 0.071 0.000 1.253 201 T HN 0.846 nan 8.240 nan 0.000 0.511 202 A N 0.625 123.421 122.820 -0.040 0.000 2.342 202 A HA 0.818 5.138 4.320 0.000 0.000 0.323 202 A C -0.430 177.184 177.584 0.051 0.000 1.125 202 A CA -0.713 51.322 52.037 -0.004 0.000 0.785 202 A CB 0.914 19.947 19.000 0.054 0.000 1.221 202 A HN 0.856 nan 8.150 nan 0.000 0.463 203 E N -0.027 120.204 120.200 0.053 0.000 2.416 203 E HA 0.573 4.923 4.350 0.000 0.000 0.273 203 E C 0.399 177.027 176.600 0.047 0.000 0.935 203 E CA -0.474 55.931 56.400 0.008 0.000 0.784 203 E CB 1.917 31.598 29.700 -0.032 0.000 1.301 203 E HN 1.538 nan 8.360 nan 0.000 0.454 204 G N 0.519 109.286 108.800 -0.055 0.000 2.179 204 G HA2 -0.110 3.850 3.960 0.000 0.000 0.260 204 G HA3 -0.110 3.850 3.960 0.000 0.000 0.260 204 G C 0.552 175.448 174.900 -0.008 0.000 0.977 204 G CA 0.236 45.305 45.100 -0.052 0.000 0.641 204 G HN 1.288 nan 8.290 nan 0.000 0.533 205 G N -2.141 106.652 108.800 -0.012 0.000 2.733 205 G HA2 0.214 4.174 3.960 0.000 0.000 0.686 205 G HA3 0.214 4.174 3.960 0.000 0.000 0.686 205 G C 0.440 175.239 174.900 -0.168 0.000 1.373 205 G CA 0.706 45.800 45.100 -0.010 0.000 0.838 205 G HN 1.542 nan 8.290 nan 0.000 0.588 206 T N 0.758 115.155 114.554 -0.262 0.000 3.215 206 T HA 0.126 4.476 4.350 0.000 0.000 0.254 206 T C 1.753 176.333 174.700 -0.201 0.000 1.149 206 T CA 1.743 63.488 62.100 -0.592 0.000 1.042 206 T CB -0.347 68.299 68.868 -0.371 0.000 0.966 206 T HN 0.550 nan 8.240 nan 0.000 0.534 207 R N -0.794 119.696 120.500 -0.016 0.000 2.221 207 R HA 0.268 4.608 4.340 0.000 0.000 0.157 207 R C 1.083 177.324 176.300 -0.098 0.000 0.876 207 R CA -0.238 55.843 56.100 -0.032 0.000 1.500 207 R CB -0.169 30.190 30.300 0.098 0.000 1.353 207 R HN 0.238 nan 8.270 nan 0.000 0.598 208 Y N 0.765 121.165 120.300 0.168 0.000 2.561 208 Y HA -0.040 4.510 4.550 0.000 0.000 0.291 208 Y C 1.473 177.592 175.900 0.366 0.000 1.141 208 Y CA 0.724 58.961 58.100 0.228 0.000 1.303 208 Y CB 0.081 38.646 38.460 0.174 0.000 1.015 208 Y HN 0.432 nan 8.280 nan 0.000 0.547 209 E N -1.315 119.104 120.200 0.366 0.000 2.489 209 E HA -0.027 4.324 4.350 0.000 0.000 0.193 209 E C 0.001 176.696 176.600 0.158 0.000 1.057 209 E CA -0.016 56.476 56.400 0.153 0.000 0.866 209 E CB -0.331 29.313 29.700 -0.094 0.000 0.916 209 E HN 0.427 nan 8.360 nan 0.000 0.500 210 H N 0.258 119.387 119.070 0.098 0.000 2.972 210 H HA 0.244 4.800 4.556 0.000 0.000 0.343 210 H C -0.340 175.029 175.328 0.070 0.000 1.054 210 H CA 0.101 56.191 56.048 0.069 0.000 1.412 210 H CB 0.465 30.272 29.762 0.076 0.000 1.385 210 H HN 0.209 nan 8.280 nan 0.000 0.600 211 A N 2.760 125.559 122.820 -0.034 0.000 2.599 211 A HA 0.657 4.977 4.320 0.000 0.000 0.290 211 A C -1.642 175.833 177.584 -0.182 0.000 1.101 211 A CA -0.111 51.863 52.037 -0.106 0.000 0.674 211 A CB 1.291 20.277 19.000 -0.023 0.000 1.277 211 A HN 0.780 nan 8.150 nan 0.000 0.419 212 A N 0.792 123.521 122.820 -0.152 0.000 2.311 212 A HA 0.782 5.102 4.320 0.000 0.000 0.306 212 A C 0.013 177.539 177.584 -0.097 0.000 1.189 212 A CA 0.209 52.173 52.037 -0.121 0.000 0.791 212 A CB 0.451 19.376 19.000 -0.124 0.000 1.172 212 A HN 1.977 nan 8.150 nan 0.000 0.481 213 T N 0.090 114.614 114.554 -0.051 0.000 2.940 213 T HA 0.784 5.134 4.350 0.000 0.000 0.288 213 T C -0.307 174.378 174.700 -0.026 0.000 1.033 213 T CA -0.650 61.425 62.100 -0.041 0.000 1.033 213 T CB 1.300 70.183 68.868 0.026 0.000 1.079 213 T HN 0.751 nan 8.240 nan 0.000 0.496 214 I N 0.773 121.328 120.570 -0.025 0.000 2.769 214 I HA 0.727 4.897 4.170 0.000 0.000 0.298 214 I C -1.113 175.071 176.117 0.112 0.000 1.128 214 I CA -0.985 60.342 61.300 0.046 0.000 1.031 214 I CB 1.862 39.933 38.000 0.117 0.000 1.235 214 I HN 1.122 nan 8.210 nan 0.000 0.423 215 A N 6.468 129.349 122.820 0.102 0.000 2.527 215 A HA 0.925 5.245 4.320 0.000 0.000 0.293 215 A C -1.313 176.438 177.584 0.278 0.000 1.117 215 A CA -0.753 51.401 52.037 0.196 0.000 0.723 215 A CB 1.912 20.804 19.000 -0.181 0.000 1.313 215 A HN 0.793 nan 8.150 nan 0.000 0.411 216 R N -0.393 120.215 120.500 0.181 0.000 2.808 216 R HA 0.896 5.236 4.340 0.000 0.000 0.272 216 R C -1.052 175.067 176.300 -0.301 0.000 0.995 216 R CA -0.444 55.508 56.100 -0.247 0.000 0.917 216 R CB 1.881 31.535 30.300 -1.076 0.000 1.217 216 R HN 0.818 nan 8.270 nan 0.000 0.471 217 S N -0.592 114.875 115.700 -0.389 0.000 2.535 217 S HA 0.476 4.946 4.470 0.000 0.000 0.272 217 S C 0.079 174.621 174.600 -0.097 0.000 1.149 217 S CA -0.034 57.914 58.200 -0.420 0.000 0.888 217 S CB 1.851 64.350 63.200 -1.170 0.000 1.110 217 S HN 0.820 nan 8.310 nan 0.000 0.463 218 A N 3.028 125.818 122.820 -0.051 0.000 1.930 218 A HA 0.075 4.396 4.320 0.000 0.000 0.217 218 A C 0.820 178.412 177.584 0.014 0.000 1.175 218 A CA 1.209 53.199 52.037 -0.079 0.000 0.627 218 A CB -0.597 18.328 19.000 -0.125 0.000 0.815 218 A HN 0.896 nan 8.150 nan 0.000 0.443 219 N N -1.141 117.492 118.700 -0.111 0.000 2.430 219 N HA 0.276 5.016 4.740 0.000 0.000 0.298 219 N C 0.546 175.741 175.510 -0.526 0.000 1.130 219 N CA -0.531 52.403 53.050 -0.195 0.000 0.894 219 N CB 1.917 40.307 38.487 -0.161 0.000 1.209 219 N HN 0.129 nan 8.380 nan 0.000 0.503 220 I N 0.431 120.486 120.570 -0.859 0.000 2.454 220 I HA -0.240 3.930 4.170 0.000 0.000 0.254 220 I C 1.135 177.000 176.117 -0.420 0.000 1.156 220 I CA 1.435 62.131 61.300 -1.007 0.000 1.433 220 I CB 0.178 37.508 38.000 -1.117 0.000 1.082 220 I HN 0.553 nan 8.210 nan 0.000 0.432 221 E N 1.029 121.053 120.200 -0.293 0.000 2.274 221 E HA 0.152 4.502 4.350 0.000 0.000 0.194 221 E C 1.014 177.582 176.600 -0.054 0.000 0.996 221 E CA 0.716 57.040 56.400 -0.126 0.000 0.840 221 E CB -0.199 29.443 29.700 -0.097 0.000 0.772 221 E HN 0.652 nan 8.360 nan 0.000 0.491 222 G N 0.857 109.522 108.800 -0.226 0.000 2.615 222 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 222 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 222 G C -2.339 172.480 174.900 -0.136 0.000 1.339 222 G CA -0.522 44.414 45.100 -0.273 0.000 0.884 222 G HN 0.101 nan 8.290 nan 0.000 0.559 223 P HA 0.377 nan 4.420 nan 0.000 0.269 223 P C -1.046 176.238 177.300 -0.027 0.000 1.209 223 P CA 0.179 63.307 63.100 0.046 0.000 0.776 223 P CB 0.332 32.071 31.700 0.066 0.000 0.876 224 Y N -0.073 120.254 120.300 0.045 0.000 2.323 224 Y HA 0.262 4.812 4.550 0.000 0.000 0.331 224 Y C 1.263 177.205 175.900 0.071 0.000 1.092 224 Y CA -0.210 57.887 58.100 -0.006 0.000 1.150 224 Y CB 1.055 39.416 38.460 -0.165 0.000 1.200 224 Y HN 0.400 nan 8.280 nan 0.000 0.472 225 E N 3.160 123.470 120.200 0.184 0.000 2.174 225 E HA 0.468 4.818 4.350 0.000 0.000 0.282 225 E C -0.874 175.895 176.600 0.282 0.000 0.992 225 E CA -0.888 55.636 56.400 0.206 0.000 0.803 225 E CB 0.974 30.778 29.700 0.173 0.000 1.090 225 E HN 0.557 nan 8.360 nan 0.000 0.396 226 V N 2.543 122.570 119.914 0.187 0.000 2.881 226 V HA 0.145 4.265 4.120 0.000 0.000 0.303 226 V C 0.606 176.558 176.094 -0.237 0.000 1.070 226 V CA -0.697 61.649 62.300 0.076 0.000 1.074 226 V CB 1.024 32.902 31.823 0.092 0.000 1.012 226 V HN 0.777 nan 8.190 nan 0.000 0.482 227 H N 5.888 124.559 119.070 -0.665 0.000 3.064 227 H HA 0.113 4.669 4.556 0.000 0.000 0.329 227 H C -1.570 173.261 175.328 -0.827 0.000 1.020 227 H CA -0.707 54.516 56.048 -1.375 0.000 1.402 227 H CB 1.660 30.826 29.762 -0.994 0.000 1.379 227 H HN 0.604 nan 8.280 nan 0.000 0.594 228 P HA -0.124 nan 4.420 nan 0.000 0.222 228 P C 0.320 177.592 177.300 -0.046 0.000 1.147 228 P CA 1.206 64.126 63.100 -0.299 0.000 0.790 228 P CB 0.485 31.990 31.700 -0.324 0.000 0.780 229 D N -0.531 119.975 120.400 0.177 0.000 2.980 229 D HA 0.126 4.766 4.640 0.000 0.000 0.333 229 D C -0.346 175.795 176.300 -0.266 0.000 1.356 229 D CA -0.706 53.279 54.000 -0.026 0.000 0.847 229 D CB -1.104 39.743 40.800 0.079 0.000 1.122 229 D HN -0.114 nan 8.370 nan 0.000 0.475 230 N N 0.725 119.299 118.700 -0.210 0.000 2.530 230 N HA 0.328 5.068 4.740 0.000 0.000 0.273 230 N C -2.425 172.995 175.510 -0.150 0.000 1.173 230 N CA -1.156 51.754 53.050 -0.234 0.000 0.967 230 N CB 0.865 39.264 38.487 -0.147 0.000 1.109 230 N HN -0.002 nan 8.380 nan 0.000 0.453 231 P HA 0.175 nan 4.420 nan 0.000 0.278 231 P C 0.489 177.636 177.300 -0.256 0.000 1.238 231 P CA -0.306 62.694 63.100 -0.166 0.000 0.794 231 P CB 0.576 32.222 31.700 -0.090 0.000 0.955 232 I N -0.711 119.656 120.570 -0.338 0.000 3.111 232 I HA 0.161 4.331 4.170 0.000 0.000 0.272 232 I C 0.186 176.150 176.117 -0.255 0.000 1.268 232 I CA 0.956 62.004 61.300 -0.420 0.000 1.467 232 I CB -0.143 37.562 38.000 -0.492 0.000 1.087 232 I HN 0.071 nan 8.210 nan 0.000 0.467 233 L N 0.477 121.587 121.223 -0.189 0.000 2.505 233 L HA 0.690 5.030 4.340 0.000 0.000 0.266 233 L C -0.908 175.902 176.870 -0.100 0.000 0.954 233 L CA 0.120 54.861 54.840 -0.165 0.000 0.852 233 L CB 2.220 44.132 42.059 -0.245 0.000 1.282 233 L HN 0.158 nan 8.230 nan 0.000 0.403 234 T N 1.747 116.287 114.554 -0.024 0.000 3.230 234 T HA 0.293 4.643 4.350 0.000 0.000 0.390 234 T C -0.915 173.844 174.700 0.100 0.000 1.761 234 T CA 0.118 62.258 62.100 0.067 0.000 1.129 234 T CB 1.181 70.134 68.868 0.142 0.000 1.583 234 T HN 0.543 nan 8.240 nan 0.000 0.480 235 S N 2.179 117.911 115.700 0.052 0.000 2.855 235 S HA 0.184 4.654 4.470 0.000 0.000 0.249 235 S C 0.889 175.415 174.600 -0.122 0.000 1.033 235 S CA -0.039 58.078 58.200 -0.140 0.000 1.038 235 S CB -0.231 62.933 63.200 -0.060 0.000 0.960 235 S HN 0.688 nan 8.310 nan 0.000 0.548 236 W N 3.236 124.495 121.300 -0.068 0.000 2.335 236 W HA -0.208 4.452 4.660 0.000 0.000 0.311 236 W C 2.040 178.548 176.519 -0.018 0.000 1.213 236 W CA 2.409 59.773 57.345 0.031 0.000 1.274 236 W CB -0.525 29.008 29.460 0.121 0.000 1.148 236 W HN 0.655 nan 8.180 nan 0.000 0.498 237 H N -1.764 117.256 119.070 -0.082 0.000 2.546 237 H HA 0.000 4.556 4.556 0.000 0.000 0.277 237 H C -0.289 174.904 175.328 -0.226 0.000 1.004 237 H CA 1.208 57.062 56.048 -0.323 0.000 1.231 237 H CB -0.517 29.252 29.762 0.011 0.000 1.382 237 H HN 0.076 nan 8.280 nan 0.000 0.580 238 D N 1.172 121.229 120.400 -0.570 0.000 2.404 238 D HA 0.219 4.859 4.640 0.000 0.000 0.267 238 D C -2.074 174.034 176.300 -0.320 0.000 1.194 238 D CA -2.395 51.388 54.000 -0.362 0.000 0.910 238 D CB 1.536 42.132 40.800 -0.340 0.000 1.090 238 D HN 0.012 nan 8.370 nan 0.000 0.511 239 P HA 0.069 nan 4.420 nan 0.000 0.226 239 P C 1.245 178.373 177.300 -0.285 0.000 1.153 239 P CA 0.507 63.346 63.100 -0.435 0.000 0.777 239 P CB 0.462 31.671 31.700 -0.818 0.000 0.794 240 G N -1.307 107.354 108.800 -0.231 0.000 2.777 240 G HA2 -0.093 3.868 3.960 0.000 0.000 0.211 240 G HA3 -0.093 3.868 3.960 0.000 0.000 0.211 240 G C 0.645 175.511 174.900 -0.058 0.000 1.149 240 G CA -0.055 44.967 45.100 -0.129 0.000 0.785 240 G HN 0.258 nan 8.290 nan 0.000 0.536 241 N N 0.793 119.457 118.700 -0.061 0.000 2.492 241 N HA 0.213 4.953 4.740 0.000 0.000 0.262 241 N C -1.270 174.256 175.510 0.027 0.000 1.202 241 N CA -1.338 51.703 53.050 -0.016 0.000 0.926 241 N CB 1.595 40.063 38.487 -0.032 0.000 1.078 241 N HN -0.171 nan 8.380 nan 0.000 0.454 242 P HA -0.100 nan 4.420 nan 0.000 0.216 242 P C -0.484 176.865 177.300 0.082 0.000 1.150 242 P CA 1.179 64.318 63.100 0.065 0.000 0.837 242 P CB 0.271 32.007 31.700 0.060 0.000 0.786 243 L N -0.247 121.027 121.223 0.085 0.000 2.272 243 L HA 0.277 4.617 4.340 0.000 0.000 0.289 243 L C 0.529 177.469 176.870 0.118 0.000 1.032 243 L CA -0.620 54.286 54.840 0.111 0.000 0.810 243 L CB 1.069 43.214 42.059 0.143 0.000 1.205 243 L HN -0.038 nan 8.230 nan 0.000 0.422 244 Q N 2.072 121.956 119.800 0.139 0.000 2.418 244 Q HA 0.367 4.707 4.340 0.000 0.000 0.276 244 Q C -0.282 175.795 176.000 0.129 0.000 1.081 244 Q CA -0.889 55.013 55.803 0.164 0.000 0.864 244 Q CB 1.807 30.714 28.738 0.282 0.000 1.384 244 Q HN 0.377 nan 8.270 nan 0.000 0.467 245 K N -0.621 119.846 120.400 0.111 0.000 3.035 245 K HA -0.169 4.151 4.320 0.000 0.000 0.262 245 K C -0.757 176.004 176.600 0.269 0.000 1.024 245 K CA 0.244 56.615 56.287 0.139 0.000 0.748 245 K CB -2.156 30.334 32.500 -0.017 0.000 1.247 245 K HN 0.552 nan 8.250 nan 0.000 0.482 246 C N 1.260 120.660 119.300 0.166 0.000 2.610 246 C HA 0.474 4.935 4.460 0.000 0.000 0.382 246 C C 1.385 176.277 174.990 -0.163 0.000 1.287 246 C CA 0.156 59.224 59.018 0.084 0.000 1.640 246 C CB -0.750 26.960 27.740 -0.050 0.000 2.335 246 C HN 0.679 nan 8.230 nan 0.000 0.577 247 G N 0.510 109.160 108.800 -0.250 0.000 2.490 247 G HA2 0.488 4.448 3.960 0.000 0.000 0.308 247 G HA3 0.488 4.448 3.960 0.000 0.000 0.308 247 G C -0.588 174.221 174.900 -0.152 0.000 1.286 247 G CA -0.609 44.090 45.100 -0.668 0.000 0.825 247 G HN 0.727 nan 8.290 nan 0.000 0.479 248 H N -1.034 117.944 119.070 -0.154 0.000 2.680 248 H HA 0.010 4.566 4.556 0.000 0.000 0.328 248 H C 0.580 176.019 175.328 0.185 0.000 1.139 248 H CA 0.870 57.003 56.048 0.142 0.000 1.124 248 H CB -1.011 28.919 29.762 0.280 0.000 1.584 248 H HN 1.220 nan 8.280 nan 0.000 0.410 249 A N 1.522 124.490 122.820 0.246 0.000 2.242 249 A HA 0.783 5.104 4.320 0.000 0.000 0.304 249 A C 0.129 177.936 177.584 0.372 0.000 1.100 249 A CA 0.109 52.316 52.037 0.284 0.000 0.860 249 A CB 1.137 20.242 19.000 0.174 0.000 1.168 249 A HN 0.894 nan 8.150 nan 0.000 0.503 250 S N -0.634 115.248 115.700 0.304 0.000 2.546 250 S HA 0.666 5.136 4.470 0.000 0.000 0.272 250 S C -0.871 173.857 174.600 0.213 0.000 1.140 250 S CA -0.510 57.868 58.200 0.297 0.000 0.920 250 S CB 0.668 63.980 63.200 0.186 0.000 1.083 250 S HN 0.567 nan 8.310 nan 0.000 0.476 251 I N 2.189 122.822 120.570 0.105 0.000 2.428 251 I HA 0.696 4.866 4.170 0.000 0.000 0.296 251 I C -0.563 175.628 176.117 0.124 0.000 0.985 251 I CA -1.094 60.187 61.300 -0.032 0.000 1.260 251 I CB 1.794 39.542 38.000 -0.419 0.000 1.389 251 I HN 0.548 nan 8.210 nan 0.000 0.484 252 V N 5.967 126.015 119.914 0.223 0.000 2.760 252 V HA 0.328 4.448 4.120 0.000 0.000 0.309 252 V C -1.012 175.136 176.094 0.090 0.000 1.077 252 V CA -0.325 62.113 62.300 0.230 0.000 0.910 252 V CB 2.098 34.104 31.823 0.304 0.000 1.008 252 V HN 0.847 nan 8.190 nan 0.000 0.424 253 Q N 3.923 123.649 119.800 -0.124 0.000 2.347 253 Q HA 0.490 4.830 4.340 0.000 0.000 0.262 253 Q C 0.045 175.961 176.000 -0.140 0.000 0.980 253 Q CA -0.477 54.983 55.803 -0.570 0.000 0.867 253 Q CB 1.558 29.666 28.738 -1.050 0.000 1.242 253 Q HN 0.980 nan 8.270 nan 0.000 0.453 254 T N 0.074 114.590 114.554 -0.063 0.000 2.748 254 T HA -0.001 4.349 4.350 0.000 0.000 0.304 254 T C 1.273 176.012 174.700 0.066 0.000 1.041 254 T CA 0.005 62.189 62.100 0.139 0.000 1.033 254 T CB 0.383 69.234 68.868 -0.028 0.000 0.995 254 T HN 0.811 nan 8.240 nan 0.000 0.536 255 H N -0.606 118.554 119.070 0.149 0.000 2.559 255 H HA 0.016 4.572 4.556 0.000 0.000 0.273 255 H C 1.296 176.646 175.328 0.038 0.000 1.000 255 H CA 1.185 57.268 56.048 0.058 0.000 1.195 255 H CB -0.966 28.826 29.762 0.050 0.000 1.368 255 H HN 0.767 nan 8.280 nan 0.000 0.592 256 T N -2.060 112.292 114.554 -0.337 0.000 3.163 256 T HA 0.058 4.408 4.350 0.000 0.000 0.252 256 T C 0.184 174.832 174.700 -0.087 0.000 1.056 256 T CA 0.215 62.185 62.100 -0.217 0.000 0.947 256 T CB -0.356 68.349 68.868 -0.272 0.000 1.016 256 T HN 0.261 nan 8.240 nan 0.000 0.554 257 D N 1.072 121.418 120.400 -0.090 0.000 2.699 257 D HA -0.149 4.491 4.640 0.000 0.000 0.239 257 D C -0.550 175.712 176.300 -0.063 0.000 1.136 257 D CA 0.758 54.707 54.000 -0.086 0.000 0.668 257 D CB -1.312 39.492 40.800 0.008 0.000 1.060 257 D HN 0.785 nan 8.370 nan 0.000 0.429 258 E N -0.620 119.504 120.200 -0.127 0.000 2.277 258 E HA 0.600 4.950 4.350 0.000 0.000 0.266 258 E C -0.514 176.018 176.600 -0.114 0.000 0.901 258 E CA -0.911 55.504 56.400 0.025 0.000 0.782 258 E CB 0.999 30.806 29.700 0.179 0.000 1.228 258 E HN 0.129 nan 8.360 nan 0.000 0.424 259 W N 1.440 122.786 121.300 0.077 0.000 2.529 259 W HA 0.454 5.115 4.660 0.000 0.000 0.321 259 W C -0.849 175.534 176.519 -0.226 0.000 1.047 259 W CA -0.342 57.049 57.345 0.077 0.000 1.216 259 W CB 0.776 30.358 29.460 0.203 0.000 1.357 259 W HN 0.431 nan 8.180 nan 0.000 0.489 260 Y N 2.224 122.672 120.300 0.246 0.000 2.545 260 Y HA 0.621 5.171 4.550 0.000 0.000 0.348 260 Y C -0.805 175.183 175.900 0.146 0.000 1.002 260 Y CA -1.439 56.756 58.100 0.159 0.000 1.039 260 Y CB 2.016 40.535 38.460 0.099 0.000 1.271 260 Y HN 0.164 nan 8.280 nan 0.000 0.467 261 L N 2.542 123.924 121.223 0.264 0.000 2.345 261 L HA 0.823 5.163 4.340 0.000 0.000 0.274 261 L C -0.551 176.468 176.870 0.250 0.000 0.999 261 L CA -0.412 54.546 54.840 0.197 0.000 0.849 261 L CB 0.630 42.745 42.059 0.093 0.000 1.220 261 L HN 0.702 nan 8.230 nan 0.000 0.422 262 A N 3.796 126.746 122.820 0.216 0.000 2.371 262 A HA 0.659 4.979 4.320 0.000 0.000 0.257 262 A C -0.747 176.967 177.584 0.217 0.000 1.089 262 A CA 0.221 52.347 52.037 0.149 0.000 0.794 262 A CB -0.022 19.028 19.000 0.083 0.000 1.029 262 A HN 1.009 nan 8.150 nan 0.000 0.488 263 H N -1.013 118.086 119.070 0.048 0.000 3.037 263 H HA 0.545 5.101 4.556 0.000 0.000 0.336 263 H C -0.935 174.420 175.328 0.046 0.000 1.323 263 H CA -1.046 55.042 56.048 0.067 0.000 1.159 263 H CB 0.140 29.929 29.762 0.046 0.000 1.882 263 H HN 0.783 nan 8.280 nan 0.000 0.535 264 L N -0.328 120.970 121.223 0.125 0.000 2.439 264 L HA 0.846 5.186 4.340 0.000 0.000 0.261 264 L C 0.095 177.049 176.870 0.141 0.000 1.153 264 L CA -0.018 54.859 54.840 0.062 0.000 0.808 264 L CB 1.371 43.507 42.059 0.129 0.000 1.126 264 L HN 0.955 nan 8.230 nan 0.000 0.460 265 T N 0.202 114.797 114.554 0.068 0.000 2.840 265 T HA 0.744 5.094 4.350 0.000 0.000 0.317 265 T C -0.839 173.905 174.700 0.073 0.000 1.401 265 T CA -0.103 62.065 62.100 0.112 0.000 1.028 265 T CB 1.255 70.176 68.868 0.088 0.000 1.317 265 T HN 1.202 nan 8.240 nan 0.000 0.495 266 G N 1.877 110.722 108.800 0.076 0.000 2.590 266 G HA2 0.620 4.580 3.960 0.000 0.000 0.310 266 G HA3 0.620 4.580 3.960 0.000 0.000 0.310 266 G C -1.091 173.864 174.900 0.092 0.000 1.347 266 G CA -0.719 44.418 45.100 0.062 0.000 0.963 266 G HN 0.696 nan 8.290 nan 0.000 0.494 267 R N 3.260 123.815 120.500 0.091 0.000 2.471 267 R HA 0.280 4.620 4.340 0.000 0.000 0.292 267 R C -2.320 174.028 176.300 0.080 0.000 1.192 267 R CA -1.337 54.818 56.100 0.092 0.000 1.257 267 R CB 1.648 31.997 30.300 0.081 0.000 1.130 267 R HN 0.433 nan 8.270 nan 0.000 0.558 268 P HA 0.158 nan 4.420 nan 0.000 0.274 268 P C -0.166 176.994 177.300 -0.232 0.000 1.231 268 P CA -0.259 62.828 63.100 -0.021 0.000 0.790 268 P CB 1.035 32.752 31.700 0.028 0.000 0.951 269 I N -0.835 119.596 120.570 -0.232 0.000 2.707 269 I HA 0.504 4.674 4.170 0.000 0.000 0.309 269 I C -0.516 175.347 176.117 -0.424 0.000 1.001 269 I CA -1.132 60.019 61.300 -0.247 0.000 1.129 269 I CB 1.465 39.452 38.000 -0.022 0.000 1.308 269 I HN 0.291 nan 8.210 nan 0.000 0.466 270 H N 3.208 122.340 119.070 0.103 0.000 2.423 270 H HA 0.313 4.869 4.556 0.000 0.000 0.237 270 H C -2.000 173.383 175.328 0.091 0.000 1.391 270 H CA -1.218 54.888 56.048 0.096 0.000 1.453 270 H CB 0.322 30.103 29.762 0.033 0.000 1.484 270 H HN 0.540 nan 8.280 nan 0.000 0.505 271 P HA -0.034 nan 4.420 nan 0.000 0.227 271 P C 0.262 177.610 177.300 0.081 0.000 1.161 271 P CA 0.673 63.827 63.100 0.089 0.000 0.788 271 P CB 0.762 32.474 31.700 0.019 0.000 0.822 272 D N -0.165 120.312 120.400 0.127 0.000 2.347 272 D HA -0.056 4.585 4.640 0.000 0.000 0.213 272 D C 0.521 176.873 176.300 0.087 0.000 0.985 272 D CA 0.576 54.638 54.000 0.103 0.000 0.879 272 D CB -0.553 40.334 40.800 0.144 0.000 0.919 272 D HN 0.071 nan 8.370 nan 0.000 0.526 273 D N 0.950 121.407 120.400 0.095 0.000 2.870 273 D HA -0.137 4.504 4.640 0.000 0.000 0.228 273 D C -0.603 175.726 176.300 0.048 0.000 1.147 273 D CA 0.495 54.533 54.000 0.064 0.000 0.757 273 D CB -0.662 40.166 40.800 0.047 0.000 1.091 273 D HN 0.137 nan 8.370 nan 0.000 0.429 274 D N -0.673 119.763 120.400 0.060 0.000 2.447 274 D HA 0.199 4.839 4.640 0.000 0.000 0.265 274 D C 0.299 176.607 176.300 0.014 0.000 1.250 274 D CA -0.197 53.827 54.000 0.041 0.000 1.046 274 D CB 0.590 41.421 40.800 0.052 0.000 1.095 274 D HN 0.063 nan 8.370 nan 0.000 0.555 275 S N 0.117 115.827 115.700 0.017 0.000 2.455 275 S HA 0.102 4.572 4.470 0.000 0.000 0.278 275 S C 1.749 176.343 174.600 -0.009 0.000 1.216 275 S CA -0.742 57.479 58.200 0.035 0.000 1.055 275 S CB -0.347 62.892 63.200 0.065 0.000 0.939 275 S HN 0.387 nan 8.310 nan 0.000 0.494 276 I N 2.645 123.158 120.570 -0.096 0.000 2.423 276 I HA -0.105 4.065 4.170 0.000 0.000 0.254 276 I C 1.370 177.285 176.117 -0.336 0.000 1.151 276 I CA 1.565 62.690 61.300 -0.291 0.000 1.421 276 I CB -0.600 37.090 38.000 -0.517 0.000 1.079 276 I HN 0.547 nan 8.210 nan 0.000 0.431 277 F N 1.482 121.328 119.950 -0.174 0.000 2.234 277 F HA -0.101 4.427 4.527 0.000 0.000 0.299 277 F C 2.727 178.444 175.800 -0.138 0.000 1.087 277 F CA 1.431 59.327 58.000 -0.174 0.000 1.340 277 F CB -0.379 38.533 39.000 -0.146 0.000 1.031 277 F HN 0.103 nan 8.300 nan 0.000 0.500 278 Q N -0.684 119.149 119.800 0.056 0.000 2.084 278 Q HA 0.012 4.352 4.340 0.000 0.000 0.194 278 Q C 0.322 176.288 176.000 -0.056 0.000 0.969 278 Q CA 0.600 56.411 55.803 0.014 0.000 0.829 278 Q CB 0.043 28.796 28.738 0.024 0.000 0.904 278 Q HN 0.162 nan 8.270 nan 0.000 0.464 279 Q N 1.134 120.883 119.800 -0.085 0.000 2.466 279 Q HA 0.238 4.578 4.340 0.000 0.000 0.242 279 Q C 0.337 176.196 176.000 -0.236 0.000 1.046 279 Q CA -0.134 55.582 55.803 -0.144 0.000 0.841 279 Q CB 1.092 29.787 28.738 -0.072 0.000 1.193 279 Q HN 0.200 nan 8.270 nan 0.000 0.508 280 R N 0.836 121.080 120.500 -0.428 0.000 2.241 280 R HA 0.034 4.374 4.340 0.000 0.000 0.224 280 R C 0.871 176.902 176.300 -0.448 0.000 1.101 280 R CA 0.998 56.689 56.100 -0.681 0.000 0.995 280 R CB -0.094 29.258 30.300 -1.580 0.000 0.870 280 R HN 0.796 nan 8.270 nan 0.000 0.463 281 G N -0.792 107.780 108.800 -0.380 0.000 2.354 281 G HA2 -0.065 3.895 3.960 0.000 0.000 0.582 281 G HA3 -0.065 3.895 3.960 0.000 0.000 0.582 281 G C -1.749 172.911 174.900 -0.401 0.000 1.316 281 G CA -0.993 43.930 45.100 -0.295 0.000 0.995 281 G HN 0.079 nan 8.290 nan 0.000 0.573 282 Y N -1.224 119.080 120.300 0.008 0.000 2.409 282 Y HA 0.581 5.132 4.550 0.000 0.000 0.343 282 Y C 0.468 176.392 175.900 0.040 0.000 0.973 282 Y CA -0.767 57.361 58.100 0.047 0.000 1.064 282 Y CB 2.321 40.788 38.460 0.010 0.000 1.207 282 Y HN 0.681 nan 8.280 nan 0.000 0.452 283 C N 4.756 124.179 119.300 0.206 0.000 2.317 283 C HA 0.250 4.710 4.460 0.000 0.000 0.306 283 C C -1.543 173.533 174.990 0.144 0.000 1.087 283 C CA -1.413 57.696 59.018 0.152 0.000 1.529 283 C CB 0.281 28.096 27.740 0.126 0.000 1.880 283 C HN 0.685 nan 8.230 nan 0.000 0.417 284 P HA -0.041 nan 4.420 nan 0.000 0.221 284 P C 1.140 178.506 177.300 0.111 0.000 1.150 284 P CA 1.150 64.299 63.100 0.082 0.000 0.800 284 P CB 0.137 31.924 31.700 0.145 0.000 0.787 285 L N -2.317 119.007 121.223 0.168 0.000 2.599 285 L HA 0.204 4.544 4.340 0.000 0.000 0.230 285 L C 1.473 178.425 176.870 0.137 0.000 1.141 285 L CA 0.163 55.100 54.840 0.161 0.000 0.877 285 L CB -1.348 40.806 42.059 0.158 0.000 1.009 285 L HN 0.098 nan 8.230 nan 0.000 0.447 286 G N 1.314 110.202 108.800 0.146 0.000 2.552 286 G HA2 -0.313 3.647 3.960 0.000 0.000 0.265 286 G HA3 -0.313 3.647 3.960 0.000 0.000 0.265 286 G C -0.088 174.899 174.900 0.145 0.000 1.234 286 G CA -0.300 44.899 45.100 0.165 0.000 0.944 286 G HN 0.379 nan 8.290 nan 0.000 0.568 287 R N 1.240 121.842 120.500 0.169 0.000 2.255 287 R HA 0.498 4.839 4.340 0.000 0.000 0.326 287 R C 0.139 176.489 176.300 0.085 0.000 0.986 287 R CA -0.346 55.825 56.100 0.118 0.000 0.847 287 R CB 1.292 31.662 30.300 0.117 0.000 1.111 287 R HN 0.644 nan 8.270 nan 0.000 0.452 288 E N 0.839 121.054 120.200 0.025 0.000 2.254 288 E HA 0.315 4.665 4.350 0.000 0.000 0.258 288 E C -0.501 176.027 176.600 -0.120 0.000 1.033 288 E CA -0.820 55.550 56.400 -0.050 0.000 0.893 288 E CB 1.524 31.198 29.700 -0.044 0.000 1.204 288 E HN 0.277 nan 8.360 nan 0.000 0.425 289 T N 0.758 115.186 114.554 -0.211 0.000 2.794 289 T HA 0.594 4.944 4.350 0.000 0.000 0.280 289 T C -0.783 173.713 174.700 -0.340 0.000 0.987 289 T CA -0.525 61.400 62.100 -0.291 0.000 0.993 289 T CB 1.174 69.828 68.868 -0.356 0.000 0.939 289 T HN 0.505 nan 8.240 nan 0.000 0.449 290 A N 3.322 125.868 122.820 -0.456 0.000 2.430 290 A HA 0.919 5.239 4.320 0.000 0.000 0.300 290 A C -1.022 176.380 177.584 -0.304 0.000 1.124 290 A CA -0.806 50.992 52.037 -0.399 0.000 0.766 290 A CB 1.087 19.825 19.000 -0.437 0.000 1.328 290 A HN 0.823 nan 8.150 nan 0.000 0.424 291 I N 1.509 122.044 120.570 -0.059 0.000 2.468 291 I HA 0.280 4.450 4.170 0.000 0.000 0.285 291 I C -0.750 175.507 176.117 0.234 0.000 1.039 291 I CA -0.615 60.752 61.300 0.111 0.000 1.074 291 I CB 1.914 39.974 38.000 0.100 0.000 1.228 291 I HN 0.572 nan 8.210 nan 0.000 0.436 292 Q N 4.881 124.857 119.800 0.293 0.000 2.215 292 Q HA 0.464 4.804 4.340 0.000 0.000 0.256 292 Q C -0.626 175.497 176.000 0.206 0.000 0.972 292 Q CA -0.745 55.196 55.803 0.229 0.000 0.889 292 Q CB 2.617 31.445 28.738 0.149 0.000 1.281 292 Q HN 0.475 nan 8.270 nan 0.000 0.456 293 K N 1.361 121.812 120.400 0.084 0.000 2.130 293 K HA 0.537 4.857 4.320 0.000 0.000 0.268 293 K C -0.797 175.729 176.600 -0.123 0.000 0.983 293 K CA -0.331 55.834 56.287 -0.203 0.000 0.893 293 K CB 0.694 33.085 32.500 -0.181 0.000 1.066 293 K HN 0.458 nan 8.250 nan 0.000 0.450 294 L N 3.858 124.971 121.223 -0.183 0.000 2.322 294 L HA 0.560 4.900 4.340 0.000 0.000 0.269 294 L C -0.933 175.929 176.870 -0.014 0.000 1.012 294 L CA -1.282 53.476 54.840 -0.136 0.000 0.815 294 L CB 1.326 43.255 42.059 -0.217 0.000 1.295 294 L HN 0.692 nan 8.230 nan 0.000 0.438 295 Y N -1.457 118.738 120.300 -0.176 0.000 2.504 295 Y HA 0.609 5.159 4.550 0.000 0.000 0.344 295 Y C -1.754 174.055 175.900 -0.152 0.000 1.023 295 Y CA -1.633 56.430 58.100 -0.062 0.000 1.020 295 Y CB 0.834 39.291 38.460 -0.004 0.000 1.282 295 Y HN 0.371 nan 8.280 nan 0.000 0.454 296 W N 3.149 124.523 121.300 0.122 0.000 2.438 296 W HA 0.726 5.386 4.660 0.000 0.000 0.324 296 W C -0.436 176.196 176.519 0.188 0.000 1.119 296 W CA -0.674 56.700 57.345 0.049 0.000 1.221 296 W CB 1.829 31.226 29.460 -0.106 0.000 1.253 296 W HN 0.610 nan 8.180 nan 0.000 0.555 297 K N 2.679 123.340 120.400 0.434 0.000 2.619 297 K HA 0.107 4.427 4.320 0.000 0.000 0.251 297 K C -0.885 175.940 176.600 0.375 0.000 0.987 297 K CA -0.382 56.108 56.287 0.338 0.000 0.844 297 K CB 0.927 33.551 32.500 0.206 0.000 1.237 297 K HN 0.576 nan 8.250 nan 0.000 0.447 298 D N 4.246 124.807 120.400 0.269 0.000 2.772 298 D HA -0.173 4.468 4.640 0.000 0.000 0.233 298 D C -0.799 175.611 176.300 0.183 0.000 1.143 298 D CA 1.718 55.856 54.000 0.230 0.000 0.700 298 D CB -0.701 40.260 40.800 0.269 0.000 1.076 298 D HN 0.958 nan 8.370 nan 0.000 0.430 299 E N -2.544 117.781 120.200 0.208 0.000 2.513 299 E HA -0.246 4.104 4.350 0.000 0.000 0.257 299 E C -0.469 176.187 176.600 0.093 0.000 1.098 299 E CA 0.955 57.453 56.400 0.164 0.000 0.752 299 E CB -1.419 28.309 29.700 0.046 0.000 1.324 299 E HN 0.597 nan 8.360 nan 0.000 0.403 300 W N 0.305 121.772 121.300 0.279 0.000 2.957 300 W HA 0.356 5.016 4.660 0.000 0.000 0.336 300 W C -2.403 173.883 176.519 -0.388 0.000 1.087 300 W CA -2.201 55.099 57.345 -0.076 0.000 1.235 300 W CB 1.524 30.774 29.460 -0.350 0.000 1.399 300 W HN -0.189 nan 8.180 nan 0.000 0.480 301 P HA 0.275 nan 4.420 nan 0.000 0.284 301 P C -1.506 175.330 177.300 -0.773 0.000 1.253 301 P CA -0.045 62.345 63.100 -1.182 0.000 0.800 301 P CB 1.507 32.339 31.700 -1.447 0.000 0.961 302 Y N -0.182 119.602 120.300 -0.861 0.000 2.512 302 Y HA 0.293 4.844 4.550 0.000 0.000 0.348 302 Y C 0.231 175.740 175.900 -0.651 0.000 0.990 302 Y CA -1.250 56.367 58.100 -0.805 0.000 1.033 302 Y CB 2.199 39.948 38.460 -1.185 0.000 1.259 302 Y HN 0.027 nan 8.280 nan 0.000 0.461 303 V N 3.863 123.658 119.914 -0.199 0.000 2.488 303 V HA 0.123 4.243 4.120 0.000 0.000 0.277 303 V C -0.099 176.068 176.094 0.121 0.000 1.046 303 V CA -0.749 61.511 62.300 -0.066 0.000 0.986 303 V CB 0.809 32.588 31.823 -0.074 0.000 0.989 303 V HN 0.509 nan 8.190 nan 0.000 0.475 304 V N 5.402 125.426 119.914 0.183 0.000 2.529 304 V HA 0.426 4.546 4.120 0.000 0.000 0.292 304 V C 1.400 177.570 176.094 0.126 0.000 1.028 304 V CA 1.379 63.818 62.300 0.231 0.000 1.074 304 V CB 0.195 32.107 31.823 0.149 0.000 0.958 304 V HN 1.270 nan 8.190 nan 0.000 0.481 305 G N 3.167 112.032 108.800 0.108 0.000 2.175 305 G HA2 0.187 4.147 3.960 0.000 0.000 0.244 305 G HA3 0.187 4.147 3.960 0.000 0.000 0.244 305 G C 0.707 175.651 174.900 0.074 0.000 0.982 305 G CA -0.133 45.010 45.100 0.071 0.000 0.641 305 G HN 2.385 nan 8.290 nan 0.000 0.527 306 G N -0.677 108.179 108.800 0.093 0.000 2.576 306 G HA2 0.380 4.341 3.960 0.000 0.000 0.686 306 G HA3 0.380 4.341 3.960 0.000 0.000 0.686 306 G C 0.441 175.373 174.900 0.053 0.000 1.242 306 G CA 0.439 45.587 45.100 0.080 0.000 0.819 306 G HN 1.435 nan 8.290 nan 0.000 0.655 307 K N -0.151 120.276 120.400 0.045 0.000 2.362 307 K HA -0.003 4.317 4.320 0.000 0.000 0.200 307 K C 1.601 178.208 176.600 0.013 0.000 1.046 307 K CA 2.009 58.297 56.287 0.003 0.000 0.952 307 K CB 0.091 32.587 32.500 -0.006 0.000 0.753 307 K HN 0.421 nan 8.250 nan 0.000 0.466 308 E N 1.173 121.406 120.200 0.055 0.000 2.110 308 E HA -0.001 4.349 4.350 0.000 0.000 0.193 308 E C 0.620 177.220 176.600 -0.000 0.000 0.988 308 E CA 1.217 57.629 56.400 0.020 0.000 0.804 308 E CB -0.135 29.573 29.700 0.014 0.000 0.745 308 E HN 0.566 nan 8.360 nan 0.000 0.458 309 G N -0.524 108.284 108.800 0.013 0.000 3.067 309 G HA2 -0.049 3.911 3.960 0.000 0.000 0.686 309 G HA3 -0.049 3.911 3.960 0.000 0.000 0.686 309 G C -0.326 174.622 174.900 0.079 0.000 1.119 309 G CA -0.307 44.819 45.100 0.042 0.000 0.790 309 G HN 0.098 nan 8.290 nan 0.000 0.605 310 S N 0.979 116.736 115.700 0.096 0.000 2.664 310 S HA 0.674 5.144 4.470 0.000 0.000 0.304 310 S C 1.690 176.345 174.600 0.092 0.000 1.099 310 S CA -0.684 57.567 58.200 0.084 0.000 1.003 310 S CB 1.878 65.122 63.200 0.074 0.000 1.092 310 S HN 0.602 nan 8.310 nan 0.000 0.525 311 L N 0.572 121.839 121.223 0.072 0.000 2.095 311 L HA 0.134 4.474 4.340 0.000 0.000 0.204 311 L C 0.541 177.450 176.870 0.064 0.000 1.080 311 L CA 0.978 55.857 54.840 0.065 0.000 0.759 311 L CB -0.043 42.049 42.059 0.054 0.000 0.914 311 L HN 0.509 nan 8.230 nan 0.000 0.439 312 E N 0.915 121.151 120.200 0.061 0.000 2.146 312 E HA 0.403 4.753 4.350 0.000 0.000 0.282 312 E C -0.971 175.674 176.600 0.075 0.000 0.989 312 E CA -0.143 56.293 56.400 0.060 0.000 0.799 312 E CB 2.480 32.208 29.700 0.046 0.000 1.088 312 E HN -0.159 nan 8.360 nan 0.000 0.397 313 V N 2.774 122.743 119.914 0.092 0.000 2.709 313 V HA 0.139 4.259 4.120 0.000 0.000 0.308 313 V C -0.248 175.927 176.094 0.134 0.000 1.062 313 V CA -1.104 61.271 62.300 0.125 0.000 0.901 313 V CB 2.323 34.251 31.823 0.174 0.000 1.003 313 V HN 0.512 nan 8.190 nan 0.000 0.425 314 D N 3.344 123.827 120.400 0.139 0.000 2.450 314 D HA 0.347 4.987 4.640 0.000 0.000 0.247 314 D C 0.380 176.808 176.300 0.213 0.000 1.162 314 D CA 0.447 54.528 54.000 0.135 0.000 0.879 314 D CB 1.515 42.380 40.800 0.109 0.000 1.163 314 D HN 0.781 nan 8.370 nan 0.000 0.472 315 A N 4.737 127.627 122.820 0.116 0.000 2.304 315 A HA 0.466 4.786 4.320 0.000 0.000 0.271 315 A C -2.021 175.609 177.584 0.076 0.000 1.091 315 A CA -1.052 51.012 52.037 0.045 0.000 0.812 315 A CB 0.116 19.095 19.000 -0.035 0.000 1.056 315 A HN 0.383 nan 8.150 nan 0.000 0.489 316 P HA 0.069 nan 4.420 nan 0.000 0.272 316 P C 0.082 177.362 177.300 -0.033 0.000 1.240 316 P CA -0.081 63.029 63.100 0.017 0.000 0.791 316 P CB 0.535 32.137 31.700 -0.163 0.000 0.978 317 S N 0.363 116.049 115.700 -0.023 0.000 3.864 317 S HA 0.287 4.757 4.470 0.000 0.000 0.202 317 S C 0.465 175.032 174.600 -0.055 0.000 1.402 317 S CA -0.500 57.681 58.200 -0.031 0.000 1.072 317 S CB -1.592 61.601 63.200 -0.013 0.000 1.383 317 S HN 0.465 nan 8.310 nan 0.000 0.458 318 I N -0.971 119.558 120.570 -0.067 0.000 2.545 318 I HA 0.617 4.788 4.170 0.000 0.000 0.292 318 I C -2.630 173.460 176.117 -0.045 0.000 1.040 318 I CA -2.562 58.716 61.300 -0.037 0.000 1.068 318 I CB 1.492 39.481 38.000 -0.019 0.000 1.251 318 I HN 0.006 nan 8.210 nan 0.000 0.424 319 P HA -0.005 nan 4.420 nan 0.000 0.265 319 P C -0.612 176.632 177.300 -0.094 0.000 1.187 319 P CA 0.046 63.114 63.100 -0.052 0.000 0.766 319 P CB 0.549 32.226 31.700 -0.037 0.000 0.820 320 E N 1.383 121.516 120.200 -0.112 0.000 2.384 320 E HA 0.110 4.460 4.350 0.000 0.000 0.266 320 E C -0.756 175.715 176.600 -0.214 0.000 1.012 320 E CA 0.153 56.457 56.400 -0.161 0.000 0.901 320 E CB 0.258 29.876 29.700 -0.138 0.000 0.967 320 E HN 0.328 nan 8.360 nan 0.000 0.435 321 T N 6.180 120.538 114.554 -0.327 0.000 3.008 321 T HA 0.282 4.632 4.350 0.000 0.000 0.328 321 T C -0.424 173.797 174.700 -0.799 0.000 1.020 321 T CA -0.614 61.196 62.100 -0.484 0.000 1.043 321 T CB -0.114 68.472 68.868 -0.471 0.000 1.010 321 T HN 0.475 nan 8.240 nan 0.000 0.466 322 I N 0.173 120.375 120.570 -0.614 0.000 2.532 322 I HA 0.807 4.977 4.170 0.000 0.000 0.292 322 I C -0.777 174.925 176.117 -0.692 0.000 1.014 322 I CA -0.563 60.387 61.300 -0.583 0.000 1.340 322 I CB 0.232 38.068 38.000 -0.273 0.000 1.422 322 I HN 0.248 nan 8.210 nan 0.000 0.528 323 F N 2.087 121.924 119.950 -0.190 0.000 2.507 323 F HA 0.524 5.051 4.527 0.000 0.000 0.327 323 F C 0.562 176.303 175.800 -0.097 0.000 1.068 323 F CA -0.867 57.008 58.000 -0.208 0.000 0.965 323 F CB 1.170 39.888 39.000 -0.471 0.000 1.192 323 F HN 0.717 nan 8.300 nan 0.000 0.476 324 E N 1.517 121.803 120.200 0.143 0.000 2.392 324 E HA 0.536 4.887 4.350 0.000 0.000 0.259 324 E C -0.509 176.141 176.600 0.083 0.000 1.108 324 E CA -0.860 55.583 56.400 0.072 0.000 0.916 324 E CB 1.082 30.812 29.700 0.050 0.000 0.989 324 E HN 0.729 nan 8.360 nan 0.000 0.432 325 A N 2.200 125.022 122.820 0.004 0.000 2.540 325 A HA 0.061 4.381 4.320 0.000 0.000 0.239 325 A C 1.110 178.688 177.584 -0.010 0.000 1.061 325 A CA 0.304 52.311 52.037 -0.049 0.000 0.758 325 A CB -0.019 18.842 19.000 -0.231 0.000 0.991 325 A HN 0.792 nan 8.150 nan 0.000 0.502 326 T N -0.579 114.016 114.554 0.069 0.000 3.118 326 T HA 0.219 4.569 4.350 0.000 0.000 0.260 326 T C 0.101 174.880 174.700 0.132 0.000 1.139 326 T CA 1.226 63.390 62.100 0.108 0.000 1.085 326 T CB -0.779 68.162 68.868 0.122 0.000 0.934 326 T HN 1.005 nan 8.240 nan 0.000 0.518 327 Y N -0.687 119.593 120.300 -0.034 0.000 2.544 327 Y HA 0.737 5.287 4.550 0.000 0.000 0.342 327 Y C -3.246 172.640 175.900 -0.024 0.000 1.062 327 Y CA -3.055 55.008 58.100 -0.063 0.000 1.023 327 Y CB 0.711 39.086 38.460 -0.142 0.000 1.308 327 Y HN -0.205 nan 8.280 nan 0.000 0.457 328 P HA 0.167 nan 4.420 nan 0.000 0.281 328 P C 0.093 177.396 177.300 0.004 0.000 1.249 328 P CA -0.239 62.814 63.100 -0.078 0.000 0.810 328 P CB 2.307 33.998 31.700 -0.014 0.000 1.008 329 E N 0.926 121.094 120.200 -0.054 0.000 2.085 329 E HA -0.079 4.271 4.350 0.000 0.000 0.194 329 E C -0.206 176.445 176.600 0.085 0.000 0.994 329 E CA 1.062 57.485 56.400 0.038 0.000 0.801 329 E CB 0.156 29.838 29.700 -0.031 0.000 0.743 329 E HN 0.213 nan 8.360 nan 0.000 0.453 330 V N 2.324 122.253 119.914 0.025 0.000 2.349 330 V HA 0.119 4.239 4.120 0.000 0.000 0.284 330 V C -0.678 175.418 176.094 0.003 0.000 1.014 330 V CA -0.799 61.509 62.300 0.013 0.000 0.826 330 V CB 1.374 33.144 31.823 -0.088 0.000 1.009 330 V HN 0.075 nan 8.190 nan 0.000 0.431 331 D N 3.982 124.392 120.400 0.018 0.000 2.365 331 D HA 0.163 4.803 4.640 0.000 0.000 0.237 331 D C 0.904 176.997 176.300 -0.344 0.000 1.190 331 D CA -0.165 53.749 54.000 -0.144 0.000 0.867 331 D CB 1.290 41.998 40.800 -0.153 0.000 1.050 331 D HN 0.490 nan 8.370 nan 0.000 0.491 332 E N 3.074 123.169 120.200 -0.176 0.000 2.476 332 E HA -0.036 4.314 4.350 0.000 0.000 0.191 332 E C 0.253 176.872 176.600 0.032 0.000 1.064 332 E CA -0.255 56.103 56.400 -0.069 0.000 0.866 332 E CB -0.149 29.550 29.700 -0.002 0.000 0.952 332 E HN 0.507 nan 8.360 nan 0.000 0.492 333 F N 0.537 120.578 119.950 0.153 0.000 3.067 333 F HA -0.251 4.276 4.527 0.000 0.000 0.279 333 F C 1.059 176.924 175.800 0.108 0.000 0.945 333 F CA 0.590 58.668 58.000 0.131 0.000 0.948 333 F CB -2.364 36.712 39.000 0.126 0.000 0.898 333 F HN 0.155 nan 8.300 nan 0.000 0.746 334 E N -1.090 119.233 120.200 0.205 0.000 2.385 334 E HA -0.033 4.317 4.350 0.000 0.000 0.194 334 E C 0.474 177.165 176.600 0.151 0.000 1.013 334 E CA 0.494 56.988 56.400 0.157 0.000 0.866 334 E CB 0.178 29.940 29.700 0.103 0.000 0.832 334 E HN 0.345 nan 8.360 nan 0.000 0.500 335 D N 0.350 120.849 120.400 0.164 0.000 2.210 335 D HA 0.026 4.666 4.640 0.000 0.000 0.249 335 D C 0.843 177.241 176.300 0.163 0.000 1.062 335 D CA 0.006 54.092 54.000 0.144 0.000 0.891 335 D CB 1.743 42.621 40.800 0.130 0.000 1.186 335 D HN -0.042 nan 8.370 nan 0.000 0.432 336 S N -0.250 115.531 115.700 0.135 0.000 2.607 336 S HA -0.014 4.456 4.470 0.000 0.000 0.224 336 S C 0.774 175.461 174.600 0.144 0.000 0.969 336 S CA 0.076 58.359 58.200 0.138 0.000 0.927 336 S CB -0.060 63.208 63.200 0.114 0.000 0.772 336 S HN 0.326 nan 8.310 nan 0.000 0.533 337 T N 2.681 117.317 114.554 0.138 0.000 2.797 337 T HA 0.461 4.811 4.350 0.000 0.000 0.279 337 T C -0.197 174.586 174.700 0.138 0.000 0.991 337 T CA -0.666 61.512 62.100 0.129 0.000 0.979 337 T CB 1.354 70.284 68.868 0.104 0.000 0.943 337 T HN 0.226 nan 8.240 nan 0.000 0.444 338 L N 3.691 124.975 121.223 0.102 0.000 2.490 338 L HA 0.135 4.475 4.340 0.000 0.000 0.274 338 L C 1.315 178.280 176.870 0.158 0.000 1.201 338 L CA -0.326 54.570 54.840 0.093 0.000 0.869 338 L CB 0.338 42.321 42.059 -0.127 0.000 1.123 338 L HN 0.672 nan 8.230 nan 0.000 0.484 339 N N 3.136 121.998 118.700 0.270 0.000 2.356 339 N HA -0.120 4.620 4.740 0.000 0.000 0.252 339 N C 1.098 176.627 175.510 0.031 0.000 1.241 339 N CA 0.172 53.293 53.050 0.117 0.000 0.861 339 N CB 0.746 39.232 38.487 -0.002 0.000 1.075 339 N HN 0.665 nan 8.380 nan 0.000 0.461 340 I N 3.576 124.148 120.570 0.003 0.000 2.530 340 I HA -0.280 3.890 4.170 0.000 0.000 0.257 340 I C 1.398 177.500 176.117 -0.026 0.000 1.179 340 I CA 1.088 62.399 61.300 0.018 0.000 1.440 340 I CB -0.052 37.956 38.000 0.014 0.000 1.087 340 I HN 0.556 nan 8.210 nan 0.000 0.440 341 N N 0.118 118.705 118.700 -0.190 0.000 2.515 341 N HA -0.034 4.706 4.740 0.000 0.000 0.185 341 N C -0.151 175.128 175.510 -0.384 0.000 1.109 341 N CA 0.441 53.287 53.050 -0.340 0.000 0.903 341 N CB 0.155 38.308 38.487 -0.556 0.000 0.969 341 N HN 0.148 nan 8.380 nan 0.000 0.450 342 F N 1.427 121.262 119.950 -0.193 0.000 2.394 342 F HA 0.370 4.897 4.527 0.000 0.000 0.340 342 F C 0.641 176.312 175.800 -0.216 0.000 1.105 342 F CA -0.475 57.378 58.000 -0.244 0.000 1.124 342 F CB 1.092 39.934 39.000 -0.263 0.000 1.145 342 F HN -0.243 nan 8.300 nan 0.000 0.505 343 Q N 0.564 120.391 119.800 0.046 0.000 2.456 343 Q HA 0.561 4.901 4.340 0.000 0.000 0.283 343 Q C -0.817 175.250 176.000 0.113 0.000 1.084 343 Q CA -1.047 54.790 55.803 0.056 0.000 0.801 343 Q CB 2.973 31.786 28.738 0.125 0.000 1.434 343 Q HN 0.727 nan 8.270 nan 0.000 0.419 344 T N -1.985 112.663 114.554 0.158 0.000 2.949 344 T HA 0.649 4.999 4.350 0.000 0.000 0.287 344 T C -0.228 174.441 174.700 -0.051 0.000 1.034 344 T CA -0.861 61.266 62.100 0.045 0.000 1.018 344 T CB 0.687 69.578 68.868 0.039 0.000 1.135 344 T HN 0.376 nan 8.240 nan 0.000 0.532 345 L N 2.428 123.464 121.223 -0.312 0.000 2.278 345 L HA 0.441 4.781 4.340 0.000 0.000 0.287 345 L C 1.303 177.989 176.870 -0.306 0.000 1.072 345 L CA -0.464 54.052 54.840 -0.540 0.000 0.819 345 L CB 0.325 42.013 42.059 -0.617 0.000 1.176 345 L HN 0.855 nan 8.230 nan 0.000 0.435 346 R N 1.363 121.719 120.500 -0.239 0.000 1.384 346 R HA -0.275 4.065 4.340 0.000 0.000 0.053 346 R C 0.410 176.562 176.300 -0.247 0.000 0.951 346 R CA 2.178 58.184 56.100 -0.157 0.000 1.970 346 R CB -1.419 28.756 30.300 -0.208 0.000 0.294 346 R HN 0.696 nan 8.270 nan 0.000 0.723 347 I N 1.127 121.483 120.570 -0.358 0.000 2.566 347 I HA 0.527 4.698 4.170 0.000 0.000 0.303 347 I C -2.206 173.510 176.117 -0.669 0.000 0.983 347 I CA -2.521 58.434 61.300 -0.574 0.000 1.235 347 I CB 1.283 39.080 38.000 -0.338 0.000 1.386 347 I HN -0.083 nan 8.210 nan 0.000 0.494 348 P HA 0.034 nan 4.420 nan 0.000 0.272 348 P C -0.897 176.359 177.300 -0.072 0.000 1.230 348 P CA -0.003 62.878 63.100 -0.364 0.000 0.788 348 P CB 0.546 32.087 31.700 -0.265 0.000 0.949 349 F N 3.072 122.989 119.950 -0.055 0.000 2.434 349 F HA 0.227 4.754 4.527 0.000 0.000 0.358 349 F C 0.478 176.252 175.800 -0.043 0.000 1.136 349 F CA 0.304 58.269 58.000 -0.059 0.000 1.157 349 F CB -0.199 38.782 39.000 -0.033 0.000 1.167 349 F HN 0.271 nan 8.300 nan 0.000 0.539 350 T N 1.536 115.803 114.554 -0.477 0.000 2.919 350 T HA 0.302 4.652 4.350 0.000 0.000 0.282 350 T C 0.981 175.379 174.700 -0.504 0.000 1.020 350 T CA -0.916 60.948 62.100 -0.393 0.000 0.994 350 T CB 1.068 69.799 68.868 -0.229 0.000 1.180 350 T HN 0.406 nan 8.240 nan 0.000 0.566 351 N N 0.279 118.811 118.700 -0.279 0.000 2.364 351 N HA -0.083 4.658 4.740 0.000 0.000 0.183 351 N C 1.584 177.018 175.510 -0.127 0.000 1.022 351 N CA 0.981 53.929 53.050 -0.171 0.000 0.883 351 N CB -0.460 37.970 38.487 -0.095 0.000 0.965 351 N HN 0.798 nan 8.380 nan 0.000 0.438 352 E N 0.921 121.010 120.200 -0.184 0.000 2.072 352 E HA -0.013 4.337 4.350 0.000 0.000 0.191 352 E C 1.877 178.441 176.600 -0.060 0.000 0.985 352 E CA 0.856 57.153 56.400 -0.172 0.000 0.801 352 E CB -0.172 29.421 29.700 -0.178 0.000 0.750 352 E HN 0.297 nan 8.360 nan 0.000 0.452 353 L N -1.187 119.931 121.223 -0.175 0.000 2.127 353 L HA 0.248 4.588 4.340 0.000 0.000 0.203 353 L C 1.332 178.253 176.870 0.084 0.000 1.080 353 L CA 0.669 55.432 54.840 -0.129 0.000 0.768 353 L CB -0.072 41.844 42.059 -0.239 0.000 0.924 353 L HN 0.248 nan 8.230 nan 0.000 0.444 354 G N -1.806 106.913 108.800 -0.134 0.000 2.554 354 G HA2 0.438 4.398 3.960 0.000 0.000 0.306 354 G HA3 0.438 4.398 3.960 0.000 0.000 0.306 354 G C -1.762 173.084 174.900 -0.090 0.000 1.320 354 G CA -0.079 44.977 45.100 -0.073 0.000 0.800 354 G HN -0.127 nan 8.290 nan 0.000 0.481 355 S N -1.632 114.103 115.700 0.058 0.000 2.537 355 S HA 0.528 4.998 4.470 0.000 0.000 0.271 355 S C -0.350 174.330 174.600 0.133 0.000 1.148 355 S CA -0.581 57.689 58.200 0.116 0.000 0.868 355 S CB 1.400 64.679 63.200 0.131 0.000 1.115 355 S HN 0.649 nan 8.310 nan 0.000 0.461 356 L N 3.010 124.331 121.223 0.164 0.000 2.766 356 L HA 0.234 4.574 4.340 0.000 0.000 0.242 356 L C 1.890 178.845 176.870 0.141 0.000 1.136 356 L CA 0.617 55.539 54.840 0.136 0.000 0.933 356 L CB 0.404 42.559 42.059 0.159 0.000 1.241 356 L HN 0.902 nan 8.230 nan 0.000 0.522 357 T N -5.547 109.083 114.554 0.127 0.000 2.999 357 T HA 0.005 4.355 4.350 0.000 0.000 0.247 357 T C 1.615 176.381 174.700 0.109 0.000 1.012 357 T CA -0.069 62.101 62.100 0.116 0.000 1.048 357 T CB 0.131 69.059 68.868 0.101 0.000 1.020 357 T HN 0.080 nan 8.240 nan 0.000 0.478 358 Q N 1.420 121.285 119.800 0.108 0.000 2.096 358 Q HA 0.091 4.431 4.340 0.000 0.000 0.204 358 Q C 0.928 176.982 176.000 0.090 0.000 0.982 358 Q CA 1.421 57.287 55.803 0.105 0.000 0.850 358 Q CB -0.134 28.686 28.738 0.138 0.000 0.901 358 Q HN 0.678 nan 8.270 nan 0.000 0.422 359 A N 1.573 124.447 122.820 0.090 0.000 2.664 359 A HA 0.411 4.731 4.320 0.000 0.000 0.338 359 A C -2.514 175.193 177.584 0.204 0.000 1.280 359 A CA -1.605 50.483 52.037 0.085 0.000 0.809 359 A CB 0.540 19.533 19.000 -0.011 0.000 1.114 359 A HN -0.042 nan 8.150 nan 0.000 0.479 360 P HA -0.014 nan 4.420 nan 0.000 0.263 360 P C 0.119 177.631 177.300 0.353 0.000 1.175 360 P CA 0.964 64.206 63.100 0.235 0.000 0.761 360 P CB 0.001 31.810 31.700 0.182 0.000 0.794 361 N N -0.756 118.106 118.700 0.271 0.000 2.747 361 N HA -0.225 4.515 4.740 0.000 0.000 0.249 361 N C -0.591 174.980 175.510 0.102 0.000 1.107 361 N CA 0.660 53.833 53.050 0.205 0.000 0.707 361 N CB -1.681 36.881 38.487 0.126 0.000 1.054 361 N HN 0.642 nan 8.380 nan 0.000 0.555 362 H N -0.872 118.350 119.070 0.254 0.000 3.012 362 H HA 0.565 5.122 4.556 0.000 0.000 0.367 362 H C -1.173 174.115 175.328 -0.066 0.000 1.211 362 H CA -0.805 55.358 56.048 0.193 0.000 1.139 362 H CB 1.146 30.998 29.762 0.150 0.000 1.838 362 H HN 0.049 nan 8.280 nan 0.000 0.550 363 L N 2.101 123.184 121.223 -0.233 0.000 2.283 363 L HA 0.425 4.765 4.340 0.000 0.000 0.281 363 L C -0.226 176.589 176.870 -0.093 0.000 1.033 363 L CA -0.322 54.223 54.840 -0.491 0.000 0.848 363 L CB 0.352 41.640 42.059 -1.285 0.000 1.226 363 L HN 0.555 nan 8.230 nan 0.000 0.429 364 R N 5.225 125.677 120.500 -0.079 0.000 2.265 364 R HA 0.585 4.926 4.340 0.000 0.000 0.314 364 R C -1.512 174.636 176.300 -0.254 0.000 1.053 364 R CA -0.393 55.605 56.100 -0.169 0.000 0.931 364 R CB 0.544 30.676 30.300 -0.280 0.000 1.024 364 R HN 0.754 nan 8.270 nan 0.000 0.457 365 L N 5.997 127.100 121.223 -0.200 0.000 2.343 365 L HA 0.416 4.756 4.340 0.000 0.000 0.278 365 L C -0.959 175.808 176.870 -0.172 0.000 0.996 365 L CA -0.851 53.916 54.840 -0.122 0.000 0.831 365 L CB 1.380 43.498 42.059 0.098 0.000 1.232 365 L HN 0.585 nan 8.230 nan 0.000 0.413 366 F N 1.317 121.349 119.950 0.136 0.000 2.445 366 F HA 0.319 4.846 4.527 0.000 0.000 0.359 366 F C 1.424 177.352 175.800 0.213 0.000 1.101 366 F CA -0.436 57.649 58.000 0.142 0.000 1.177 366 F CB 0.756 39.805 39.000 0.081 0.000 1.110 366 F HN 0.476 nan 8.300 nan 0.000 0.522 367 G N 2.615 111.610 108.800 0.326 0.000 2.225 367 G HA2 0.219 4.179 3.960 0.000 0.000 0.245 367 G HA3 0.219 4.179 3.960 0.000 0.000 0.245 367 G C -0.500 174.519 174.900 0.199 0.000 1.249 367 G CA 0.168 45.415 45.100 0.245 0.000 0.919 367 G HN 0.770 nan 8.290 nan 0.000 0.486 368 H N 0.439 119.607 119.070 0.163 0.000 4.179 368 H HA 0.362 4.918 4.556 0.000 0.000 0.413 368 H C 0.291 175.674 175.328 0.092 0.000 1.368 368 H CA -0.610 55.534 56.048 0.159 0.000 1.046 368 H CB 0.378 30.195 29.762 0.090 0.000 0.902 368 H HN 0.538 nan 8.280 nan 0.000 0.774 369 E N 0.631 120.977 120.200 0.244 0.000 2.392 369 E HA 0.243 4.593 4.350 0.000 0.000 0.256 369 E C -0.071 176.577 176.600 0.080 0.000 1.145 369 E CA -0.251 56.229 56.400 0.134 0.000 0.929 369 E CB 0.763 30.548 29.700 0.141 0.000 0.998 369 E HN 0.500 nan 8.360 nan 0.000 0.442 370 S N 0.905 116.645 115.700 0.068 0.000 2.606 370 S HA 0.030 4.500 4.470 0.000 0.000 0.257 370 S C 1.057 175.653 174.600 -0.006 0.000 1.327 370 S CA -0.468 57.750 58.200 0.030 0.000 0.984 370 S CB 0.309 63.562 63.200 0.089 0.000 0.941 370 S HN 0.512 nan 8.310 nan 0.000 0.576 371 L N 0.671 121.808 121.223 -0.143 0.000 2.551 371 L HA 0.005 4.345 4.340 0.000 0.000 0.228 371 L C 2.385 179.360 176.870 0.175 0.000 1.153 371 L CA 1.136 55.813 54.840 -0.271 0.000 0.851 371 L CB -0.943 40.420 42.059 -1.160 0.000 0.959 371 L HN 1.012 nan 8.230 nan 0.000 0.451 372 T N -5.615 109.155 114.554 0.359 0.000 3.086 372 T HA 0.065 4.415 4.350 0.000 0.000 0.250 372 T C 0.804 175.721 174.700 0.361 0.000 1.074 372 T CA -0.216 62.204 62.100 0.532 0.000 0.988 372 T CB 0.226 69.519 68.868 0.709 0.000 0.988 372 T HN 0.059 nan 8.240 nan 0.000 0.530 373 S N 2.135 117.988 115.700 0.255 0.000 2.499 373 S HA 0.383 4.853 4.470 0.000 0.000 0.279 373 S C 1.201 175.906 174.600 0.176 0.000 1.219 373 S CA -0.426 57.916 58.200 0.238 0.000 1.062 373 S CB 0.855 64.184 63.200 0.214 0.000 0.978 373 S HN 0.543 nan 8.310 nan 0.000 0.489 374 T N 2.610 117.263 114.554 0.165 0.000 3.235 374 T HA 0.303 4.653 4.350 0.000 0.000 0.251 374 T C 0.654 175.168 174.700 -0.309 0.000 1.060 374 T CA 0.003 62.053 62.100 -0.082 0.000 0.949 374 T CB -0.440 68.326 68.868 -0.170 0.000 1.020 374 T HN 0.536 nan 8.240 nan 0.000 0.564 375 F N 1.495 121.438 119.950 -0.011 0.000 2.432 375 F HA 0.348 4.875 4.527 0.000 0.000 0.247 375 F C 0.880 176.642 175.800 -0.063 0.000 0.972 375 F CA -0.354 57.627 58.000 -0.030 0.000 1.083 375 F CB 0.152 39.149 39.000 -0.005 0.000 1.285 375 F HN -0.039 nan 8.300 nan 0.000 0.693 376 T N 2.146 116.809 114.554 0.181 0.000 2.977 376 T HA 0.363 4.713 4.350 0.000 0.000 0.346 376 T C -0.790 173.920 174.700 0.016 0.000 1.140 376 T CA -0.512 61.607 62.100 0.032 0.000 1.040 376 T CB 0.798 69.682 68.868 0.028 0.000 1.046 376 T HN 0.056 nan 8.240 nan 0.000 0.494 377 Q N 1.625 121.402 119.800 -0.039 0.000 2.333 377 Q HA 0.615 4.955 4.340 0.000 0.000 0.267 377 Q C -0.429 175.562 176.000 -0.014 0.000 1.012 377 Q CA -0.877 54.921 55.803 -0.009 0.000 0.824 377 Q CB 2.271 30.992 28.738 -0.029 0.000 1.290 377 Q HN 0.724 nan 8.270 nan 0.000 0.449 378 A N 3.566 126.412 122.820 0.043 0.000 3.056 378 A HA 0.301 4.621 4.320 0.000 0.000 0.274 378 A C -1.102 176.556 177.584 0.122 0.000 1.661 378 A CA 0.038 52.119 52.037 0.073 0.000 1.363 378 A CB -0.509 18.590 19.000 0.164 0.000 1.139 378 A HN 0.496 nan 8.150 nan 0.000 0.598 379 F N 2.239 122.115 119.950 -0.124 0.000 2.539 379 F HA 0.522 5.049 4.527 0.000 0.000 0.328 379 F C -1.123 174.574 175.800 -0.171 0.000 1.148 379 F CA -1.546 56.346 58.000 -0.179 0.000 0.940 379 F CB 1.836 40.692 39.000 -0.241 0.000 1.194 379 F HN 0.016 nan 8.300 nan 0.000 0.438 380 V N 6.290 126.007 119.914 -0.328 0.000 2.357 380 V HA 0.867 4.987 4.120 0.000 0.000 0.284 380 V C -0.051 175.616 176.094 -0.713 0.000 1.018 380 V CA -0.290 61.667 62.300 -0.571 0.000 0.841 380 V CB 0.684 32.066 31.823 -0.736 0.000 0.991 380 V HN 0.993 nan 8.190 nan 0.000 0.437 381 A N 5.789 128.256 122.820 -0.588 0.000 2.485 381 A HA 1.048 5.368 4.320 0.000 0.000 0.292 381 A C -0.533 177.052 177.584 0.002 0.000 1.147 381 A CA -0.980 50.841 52.037 -0.361 0.000 0.750 381 A CB 2.033 20.700 19.000 -0.555 0.000 1.331 381 A HN 0.944 nan 8.150 nan 0.000 0.419 382 R N 0.033 120.527 120.500 -0.011 0.000 2.837 382 R HA 0.738 5.078 4.340 0.000 0.000 0.271 382 R C -0.829 175.097 176.300 -0.623 0.000 0.993 382 R CA -0.921 54.999 56.100 -0.300 0.000 0.931 382 R CB 1.320 31.323 30.300 -0.495 0.000 1.206 382 R HN 0.642 nan 8.270 nan 0.000 0.474 383 R N 0.528 120.421 120.500 -1.012 0.000 2.641 383 R HA 0.088 4.428 4.340 0.000 0.000 0.269 383 R C -0.713 175.283 176.300 -0.507 0.000 1.074 383 R CA -0.153 55.295 56.100 -1.086 0.000 1.133 383 R CB 0.428 30.211 30.300 -0.863 0.000 1.029 383 R HN 0.485 nan 8.270 nan 0.000 0.488 384 W N 2.426 123.420 121.300 -0.510 0.000 2.422 384 W HA 0.162 4.822 4.660 0.000 0.000 0.349 384 W C 0.321 176.714 176.519 -0.210 0.000 1.062 384 W CA -0.225 56.942 57.345 -0.296 0.000 1.497 384 W CB 0.354 29.829 29.460 0.025 0.000 1.407 384 W HN 0.535 nan 8.180 nan 0.000 0.393 385 Q N 1.923 121.684 119.800 -0.065 0.000 2.212 385 Q HA 0.139 4.479 4.340 0.000 0.000 0.213 385 Q C 0.459 176.514 176.000 0.091 0.000 0.874 385 Q CA 0.066 55.871 55.803 0.004 0.000 0.965 385 Q CB 0.565 29.260 28.738 -0.070 0.000 1.074 385 Q HN 0.288 nan 8.270 nan 0.000 0.473 386 S N -0.875 114.918 115.700 0.156 0.000 2.565 386 S HA 0.284 4.754 4.470 0.000 0.000 0.274 386 S C -0.762 174.004 174.600 0.277 0.000 1.144 386 S CA -0.745 57.575 58.200 0.201 0.000 0.849 386 S CB 0.545 63.853 63.200 0.180 0.000 1.103 386 S HN 0.243 nan 8.310 nan 0.000 0.455 387 L N 2.034 123.333 121.223 0.127 0.000 2.685 387 L HA 0.402 4.742 4.340 0.000 0.000 0.233 387 L C -0.415 176.171 176.870 -0.474 0.000 1.173 387 L CA 0.144 54.924 54.840 -0.100 0.000 0.961 387 L CB -0.382 41.597 42.059 -0.134 0.000 1.217 387 L HN 0.721 nan 8.230 nan 0.000 0.478 388 H N -0.358 118.729 119.070 0.029 0.000 2.699 388 H HA 0.327 4.883 4.556 0.000 0.000 0.256 388 H C -0.735 174.568 175.328 -0.041 0.000 1.376 388 H CA -0.587 55.423 56.048 -0.064 0.000 1.549 388 H CB 0.563 30.308 29.762 -0.027 0.000 1.686 388 H HN 0.104 nan 8.280 nan 0.000 0.550 389 F N -1.103 118.720 119.950 -0.211 0.000 2.726 389 F HA 0.703 5.230 4.527 0.000 0.000 0.324 389 F C -1.325 174.279 175.800 -0.328 0.000 1.140 389 F CA -1.232 56.567 58.000 -0.336 0.000 0.964 389 F CB 1.939 40.611 39.000 -0.547 0.000 1.399 389 F HN 0.103 nan 8.300 nan 0.000 0.491 390 E N 1.083 121.230 120.200 -0.088 0.000 2.281 390 E HA 0.658 5.009 4.350 0.000 0.000 0.266 390 E C -1.723 174.870 176.600 -0.011 0.000 0.893 390 E CA -0.908 55.401 56.400 -0.151 0.000 0.798 390 E CB 1.836 31.412 29.700 -0.207 0.000 1.245 390 E HN 1.041 nan 8.360 nan 0.000 0.410 391 A N 4.179 127.047 122.820 0.079 0.000 2.324 391 A HA 0.685 5.005 4.320 0.000 0.000 0.330 391 A C -0.640 176.949 177.584 0.007 0.000 1.165 391 A CA -0.467 51.613 52.037 0.072 0.000 0.813 391 A CB 1.386 20.579 19.000 0.323 0.000 1.197 391 A HN 0.698 nan 8.150 nan 0.000 0.484 392 E N 0.134 120.267 120.200 -0.112 0.000 2.390 392 E HA 0.641 4.991 4.350 0.000 0.000 0.277 392 E C -1.316 175.340 176.600 0.093 0.000 0.939 392 E CA -0.399 56.068 56.400 0.111 0.000 0.769 392 E CB 2.258 32.090 29.700 0.220 0.000 1.251 392 E HN 0.703 nan 8.360 nan 0.000 0.450 393 T N 0.547 115.223 114.554 0.203 0.000 2.802 393 T HA 0.748 5.098 4.350 0.000 0.000 0.311 393 T C -2.007 172.656 174.700 -0.062 0.000 1.405 393 T CA -0.070 62.032 62.100 0.004 0.000 1.016 393 T CB 1.469 70.573 68.868 0.394 0.000 1.352 393 T HN 0.554 nan 8.240 nan 0.000 0.498 394 A N 1.873 124.502 122.820 -0.319 0.000 2.359 394 A HA 0.800 5.120 4.320 0.000 0.000 0.303 394 A C -1.039 176.493 177.584 -0.087 0.000 1.066 394 A CA -0.627 51.239 52.037 -0.284 0.000 0.730 394 A CB 1.584 20.250 19.000 -0.557 0.000 1.211 394 A HN 0.948 nan 8.150 nan 0.000 0.439 395 V N 2.203 122.069 119.914 -0.080 0.000 2.540 395 V HA 0.554 4.674 4.120 0.000 0.000 0.302 395 V C -0.388 175.617 176.094 -0.148 0.000 1.035 395 V CA -0.495 61.648 62.300 -0.262 0.000 0.873 395 V CB 1.642 33.096 31.823 -0.614 0.000 0.992 395 V HN 0.972 nan 8.190 nan 0.000 0.428 396 E N 5.777 125.865 120.200 -0.187 0.000 2.081 396 E HA 0.432 4.782 4.350 0.000 0.000 0.281 396 E C -1.895 174.485 176.600 -0.367 0.000 0.986 396 E CA -0.457 55.718 56.400 -0.376 0.000 0.796 396 E CB 0.950 30.397 29.700 -0.422 0.000 1.085 396 E HN 0.541 nan 8.360 nan 0.000 0.398 397 F N 4.770 124.283 119.950 -0.729 0.000 2.574 397 F HA 0.367 4.894 4.527 0.000 0.000 0.313 397 F C -1.869 173.535 175.800 -0.660 0.000 1.130 397 F CA -0.979 56.693 58.000 -0.547 0.000 0.936 397 F CB 1.305 40.114 39.000 -0.319 0.000 1.219 397 F HN 0.359 nan 8.300 nan 0.000 0.445 398 Y N 5.829 125.817 120.300 -0.521 0.000 2.658 398 Y HA 0.347 4.897 4.550 0.000 0.000 0.362 398 Y C -2.352 173.180 175.900 -0.613 0.000 1.017 398 Y CA -2.623 55.216 58.100 -0.434 0.000 1.134 398 Y CB -0.033 38.274 38.460 -0.254 0.000 1.144 398 Y HN 0.282 nan 8.280 nan 0.000 0.655 399 P HA 0.104 nan 4.420 nan 0.000 0.271 399 P C -0.070 177.057 177.300 -0.288 0.000 1.216 399 P CA 0.121 62.901 63.100 -0.534 0.000 0.776 399 P CB 1.736 33.224 31.700 -0.354 0.000 0.881 400 E N 1.330 121.321 120.200 -0.347 0.000 2.447 400 E HA 0.024 4.374 4.350 0.000 0.000 0.204 400 E C 0.222 176.371 176.600 -0.751 0.000 0.977 400 E CA 0.126 56.224 56.400 -0.503 0.000 0.950 400 E CB 0.236 29.756 29.700 -0.300 0.000 0.975 400 E HN 0.623 nan 8.360 nan 0.000 0.496 401 N N -1.006 117.447 118.700 -0.411 0.000 2.525 401 N HA 0.105 4.846 4.740 0.000 0.000 0.270 401 N C 0.182 175.721 175.510 0.048 0.000 1.321 401 N CA -0.889 52.055 53.050 -0.176 0.000 0.797 401 N CB 0.275 38.645 38.487 -0.195 0.000 1.529 401 N HN -0.065 nan 8.380 nan 0.000 0.491 402 F N -1.521 118.513 119.950 0.140 0.000 2.546 402 F HA 0.138 4.665 4.527 0.000 0.000 0.298 402 F C 0.974 176.826 175.800 0.086 0.000 1.120 402 F CA 0.457 58.533 58.000 0.128 0.000 1.456 402 F CB -0.282 38.776 39.000 0.097 0.000 1.088 402 F HN 0.493 nan 8.300 nan 0.000 0.572 403 Q N 0.664 120.127 119.800 -0.561 0.000 2.322 403 Q HA 0.147 4.487 4.340 0.000 0.000 0.203 403 Q C -0.349 175.584 176.000 -0.112 0.000 0.923 403 Q CA 0.116 55.681 55.803 -0.397 0.000 0.949 403 Q CB 0.082 28.491 28.738 -0.548 0.000 1.039 403 Q HN 0.597 nan 8.270 nan 0.000 0.496 404 Q N 0.265 120.065 119.800 -0.000 0.000 2.325 404 Q HA 0.691 5.031 4.340 0.000 0.000 0.270 404 Q C -1.302 174.891 176.000 0.320 0.000 1.020 404 Q CA -0.578 55.319 55.803 0.157 0.000 0.785 404 Q CB 2.240 31.043 28.738 0.109 0.000 1.259 404 Q HN 0.113 nan 8.270 nan 0.000 0.452 405 A N 1.606 124.603 122.820 0.295 0.000 2.520 405 A HA 0.942 5.262 4.320 0.000 0.000 0.298 405 A C -1.651 175.854 177.584 -0.132 0.000 1.051 405 A CA -0.484 51.678 52.037 0.210 0.000 0.690 405 A CB 1.826 20.899 19.000 0.121 0.000 1.281 405 A HN 0.691 nan 8.150 nan 0.000 0.402 406 A N 0.584 123.193 122.820 -0.352 0.000 2.517 406 A HA 0.960 5.280 4.320 0.000 0.000 0.297 406 A C -0.036 177.451 177.584 -0.163 0.000 1.050 406 A CA 0.241 51.990 52.037 -0.479 0.000 0.694 406 A CB 1.221 19.463 19.000 -1.264 0.000 1.277 406 A HN 2.644 nan 8.150 nan 0.000 0.400 407 G N -0.243 108.610 108.800 0.088 0.000 2.435 407 G HA2 0.562 4.522 3.960 0.000 0.000 0.228 407 G HA3 0.562 4.522 3.960 0.000 0.000 0.228 407 G C -1.939 173.149 174.900 0.313 0.000 1.198 407 G CA -0.201 45.034 45.100 0.225 0.000 0.948 407 G HN 1.526 nan 8.290 nan 0.000 0.487 408 L N 0.832 122.240 121.223 0.308 0.000 2.292 408 L HA 0.788 5.129 4.340 0.000 0.000 0.284 408 L C -0.545 176.549 176.870 0.373 0.000 1.065 408 L CA -0.625 54.455 54.840 0.399 0.000 0.806 408 L CB 1.517 43.884 42.059 0.514 0.000 1.175 408 L HN 0.395 nan 8.230 nan 0.000 0.431 409 V N 5.087 125.251 119.914 0.417 0.000 2.569 409 V HA 0.441 4.561 4.120 0.000 0.000 0.301 409 V C -0.509 175.950 176.094 0.609 0.000 1.044 409 V CA -0.905 61.633 62.300 0.396 0.000 0.874 409 V CB 1.715 33.505 31.823 -0.055 0.000 1.002 409 V HN 0.727 nan 8.190 nan 0.000 0.424 410 N N 3.813 122.915 118.700 0.669 0.000 2.414 410 N HA 0.422 5.163 4.740 0.000 0.000 0.256 410 N C -1.308 174.576 175.510 0.624 0.000 1.029 410 N CA -0.090 53.346 53.050 0.644 0.000 0.948 410 N CB 1.903 40.710 38.487 0.534 0.000 1.102 410 N HN 0.814 nan 8.380 nan 0.000 0.496 411 Y N 2.186 122.764 120.300 0.463 0.000 2.524 411 Y HA 0.201 4.751 4.550 0.000 0.000 0.347 411 Y C -0.614 175.519 175.900 0.388 0.000 1.005 411 Y CA -0.705 57.682 58.100 0.478 0.000 1.025 411 Y CB 1.495 40.295 38.460 0.566 0.000 1.275 411 Y HN 0.497 nan 8.280 nan 0.000 0.460 412 Y N 3.372 123.646 120.300 -0.044 0.000 2.583 412 Y HA 0.298 4.848 4.550 0.000 0.000 0.270 412 Y C -0.297 175.513 175.900 -0.150 0.000 1.113 412 Y CA 0.742 58.831 58.100 -0.017 0.000 1.307 412 Y CB 0.490 38.891 38.460 -0.099 0.000 1.369 412 Y HN 0.761 nan 8.280 nan 0.000 0.506 413 N N -1.984 116.547 118.700 -0.281 0.000 2.972 413 N HA 0.107 4.847 4.740 0.000 0.000 0.262 413 N C 0.347 175.672 175.510 -0.309 0.000 1.478 413 N CA 0.172 53.087 53.050 -0.225 0.000 0.841 413 N CB 0.443 38.985 38.487 0.091 0.000 1.512 413 N HN 0.098 nan 8.380 nan 0.000 0.548 414 T N -2.999 111.628 114.554 0.122 0.000 2.946 414 T HA -0.080 4.270 4.350 0.000 0.000 0.271 414 T C 0.528 175.488 174.700 0.434 0.000 1.104 414 T CA 1.393 63.712 62.100 0.366 0.000 1.114 414 T CB -0.402 68.649 68.868 0.305 0.000 0.867 414 T HN 0.650 nan 8.240 nan 0.000 0.513 415 E N 0.678 120.969 120.200 0.151 0.000 2.498 415 E HA 0.187 4.538 4.350 0.000 0.000 0.203 415 E C -0.160 176.346 176.600 -0.156 0.000 1.013 415 E CA -0.189 56.254 56.400 0.072 0.000 0.927 415 E CB 0.350 29.993 29.700 -0.095 0.000 1.012 415 E HN 0.494 nan 8.360 nan 0.000 0.482 416 N N 1.452 120.059 118.700 -0.155 0.000 2.549 416 N HA 0.186 4.926 4.740 0.000 0.000 0.281 416 N C -1.269 174.188 175.510 -0.088 0.000 1.084 416 N CA -0.301 52.626 53.050 -0.206 0.000 0.862 416 N CB 1.488 39.921 38.487 -0.089 0.000 1.333 416 N HN 0.132 nan 8.380 nan 0.000 0.523 417 W N 0.218 121.493 121.300 -0.043 0.000 2.986 417 W HA 0.376 5.036 4.660 0.000 0.000 0.345 417 W C -1.515 175.097 176.519 0.154 0.000 1.191 417 W CA -0.868 56.517 57.345 0.066 0.000 1.170 417 W CB 0.528 30.045 29.460 0.095 0.000 1.438 417 W HN 0.240 nan 8.180 nan 0.000 0.567 418 T N -0.548 114.445 114.554 0.732 0.000 2.912 418 T HA 0.786 5.136 4.350 0.000 0.000 0.299 418 T C -1.071 174.042 174.700 0.689 0.000 1.052 418 T CA -0.453 62.041 62.100 0.656 0.000 0.996 418 T CB 1.930 71.175 68.868 0.629 0.000 1.070 418 T HN 1.285 nan 8.240 nan 0.000 0.465 419 A N 2.404 125.526 122.820 0.504 0.000 2.427 419 A HA 0.728 5.048 4.320 0.000 0.000 0.298 419 A C -1.368 176.233 177.584 0.027 0.000 1.036 419 A CA -0.802 51.386 52.037 0.252 0.000 0.701 419 A CB 1.602 20.696 19.000 0.158 0.000 1.250 419 A HN 0.937 nan 8.150 nan 0.000 0.412 420 L N 2.325 123.469 121.223 -0.130 0.000 2.283 420 L HA 0.547 4.887 4.340 0.000 0.000 0.281 420 L C -0.250 176.615 176.870 -0.007 0.000 1.033 420 L CA 0.375 55.100 54.840 -0.191 0.000 0.848 420 L CB 0.692 42.486 42.059 -0.442 0.000 1.226 420 L HN 0.777 nan 8.230 nan 0.000 0.429 421 Q N 2.813 122.626 119.800 0.021 0.000 2.387 421 Q HA 0.614 4.955 4.340 0.000 0.000 0.273 421 Q C -1.054 174.991 176.000 0.075 0.000 1.089 421 Q CA -1.053 54.778 55.803 0.048 0.000 0.824 421 Q CB 2.906 31.666 28.738 0.037 0.000 1.367 421 Q HN 0.351 nan 8.270 nan 0.000 0.443 422 V N 1.647 121.623 119.914 0.103 0.000 2.432 422 V HA 0.368 4.489 4.120 0.000 0.000 0.271 422 V C 0.114 176.377 176.094 0.282 0.000 1.046 422 V CA 0.190 62.596 62.300 0.176 0.000 0.945 422 V CB 1.006 32.960 31.823 0.218 0.000 0.992 422 V HN 0.823 nan 8.190 nan 0.000 0.471 423 T N 2.935 117.612 114.554 0.204 0.000 2.716 423 T HA 0.522 4.872 4.350 0.000 0.000 0.286 423 T C -1.360 173.450 174.700 0.182 0.000 1.052 423 T CA -0.570 61.665 62.100 0.226 0.000 1.024 423 T CB 1.644 70.628 68.868 0.193 0.000 1.349 423 T HN 0.865 nan 8.240 nan 0.000 0.525 424 H N 0.489 119.613 119.070 0.091 0.000 2.505 424 H HA 0.631 5.187 4.556 0.000 0.000 0.338 424 H C -1.232 174.154 175.328 0.097 0.000 1.057 424 H CA -0.471 55.614 56.048 0.063 0.000 1.202 424 H CB 1.296 31.076 29.762 0.029 0.000 1.466 424 H HN 0.579 nan 8.280 nan 0.000 0.499 425 D N 2.861 122.976 120.400 -0.476 0.000 2.256 425 D HA 0.128 4.768 4.640 0.000 0.000 0.246 425 D C 0.520 176.508 176.300 -0.520 0.000 1.042 425 D CA -0.471 53.340 54.000 -0.315 0.000 0.841 425 D CB 1.585 42.281 40.800 -0.173 0.000 1.223 425 D HN 0.689 nan 8.370 nan 0.000 0.470 426 E N 1.323 121.403 120.200 -0.199 0.000 2.118 426 E HA -0.169 4.181 4.350 0.000 0.000 0.195 426 E C 1.179 177.730 176.600 -0.082 0.000 0.992 426 E CA 1.246 57.610 56.400 -0.061 0.000 0.804 426 E CB 0.177 29.888 29.700 0.019 0.000 0.741 426 E HN 0.485 nan 8.360 nan 0.000 0.458 427 E N -0.285 119.857 120.200 -0.097 0.000 2.166 427 E HA 0.058 4.408 4.350 0.000 0.000 0.192 427 E C 1.998 178.551 176.600 -0.079 0.000 0.967 427 E CA 0.523 56.882 56.400 -0.068 0.000 0.840 427 E CB 0.159 29.827 29.700 -0.053 0.000 0.795 427 E HN 0.301 nan 8.360 nan 0.000 0.470 428 L N -0.229 120.927 121.223 -0.111 0.000 2.554 428 L HA 0.228 4.568 4.340 0.000 0.000 0.225 428 L C 1.316 178.115 176.870 -0.119 0.000 1.104 428 L CA 0.322 55.105 54.840 -0.095 0.000 0.866 428 L CB -0.114 41.900 42.059 -0.075 0.000 1.047 428 L HN 0.145 nan 8.230 nan 0.000 0.468 429 G N 0.899 109.567 108.800 -0.220 0.000 2.498 429 G HA2 -0.266 3.694 3.960 0.000 0.000 0.245 429 G HA3 -0.266 3.694 3.960 0.000 0.000 0.245 429 G C -0.134 174.663 174.900 -0.171 0.000 1.204 429 G CA -0.510 44.467 45.100 -0.206 0.000 0.933 429 G HN 0.207 nan 8.290 nan 0.000 0.574 430 R N 0.791 121.270 120.500 -0.035 0.000 2.449 430 R HA 0.441 4.781 4.340 0.000 0.000 0.296 430 R C 0.631 176.916 176.300 -0.025 0.000 1.047 430 R CA 0.988 57.086 56.100 -0.003 0.000 1.018 430 R CB -0.180 30.124 30.300 0.007 0.000 0.962 430 R HN 0.726 nan 8.270 nan 0.000 0.428 431 I N -0.547 120.023 120.570 -0.000 0.000 2.969 431 I HA 0.441 4.611 4.170 0.000 0.000 0.307 431 I C -1.314 174.818 176.117 0.024 0.000 1.149 431 I CA -1.470 59.830 61.300 0.001 0.000 1.008 431 I CB 1.821 39.812 38.000 -0.014 0.000 1.232 431 I HN 0.272 nan 8.210 nan 0.000 0.435 432 L N 3.048 124.268 121.223 -0.005 0.000 2.276 432 L HA 0.556 4.896 4.340 0.000 0.000 0.286 432 L C -0.457 176.390 176.870 -0.038 0.000 1.024 432 L CA 0.211 55.035 54.840 -0.026 0.000 0.826 432 L CB 0.819 42.802 42.059 -0.126 0.000 1.211 432 L HN 0.745 nan 8.230 nan 0.000 0.422 433 E N 3.713 123.917 120.200 0.006 0.000 2.195 433 E HA 0.538 4.889 4.350 0.000 0.000 0.271 433 E C -1.684 174.927 176.600 0.018 0.000 0.923 433 E CA -0.609 55.803 56.400 0.019 0.000 0.790 433 E CB 1.656 31.390 29.700 0.056 0.000 1.155 433 E HN 0.527 nan 8.360 nan 0.000 0.402 434 L N 3.525 124.762 121.223 0.023 0.000 2.280 434 L HA 0.573 4.914 4.340 0.000 0.000 0.287 434 L C -1.107 175.823 176.870 0.100 0.000 1.023 434 L CA 0.056 54.913 54.840 0.028 0.000 0.819 434 L CB 1.606 43.672 42.059 0.010 0.000 1.212 434 L HN 0.542 nan 8.230 nan 0.000 0.420 435 T N 6.348 121.012 114.554 0.182 0.000 2.829 435 T HA 0.661 5.011 4.350 0.000 0.000 0.280 435 T C -0.286 174.570 174.700 0.261 0.000 0.999 435 T CA -0.219 62.038 62.100 0.260 0.000 0.983 435 T CB 1.138 70.253 68.868 0.412 0.000 0.968 435 T HN 0.432 nan 8.240 nan 0.000 0.446 436 I N 1.563 122.168 120.570 0.058 0.000 2.509 436 I HA 0.474 4.644 4.170 0.000 0.000 0.293 436 I C -0.451 175.357 176.117 -0.516 0.000 1.020 436 I CA -0.823 60.389 61.300 -0.146 0.000 1.088 436 I CB 1.886 39.843 38.000 -0.072 0.000 1.267 436 I HN 0.602 nan 8.210 nan 0.000 0.430 437 C N 4.825 123.555 119.300 -0.950 0.000 2.386 437 C HA 0.381 4.841 4.460 0.000 0.000 0.318 437 C C -0.583 173.967 174.990 -0.733 0.000 1.128 437 C CA -0.415 57.865 59.018 -1.230 0.000 1.438 437 C CB -0.233 26.267 27.740 -2.066 0.000 1.987 437 C HN 0.715 nan 8.230 nan 0.000 0.426 438 D N 4.572 124.686 120.400 -0.476 0.000 2.467 438 D HA 0.215 4.855 4.640 0.000 0.000 0.220 438 D C 0.430 176.630 176.300 -0.166 0.000 1.103 438 D CA 0.461 54.329 54.000 -0.221 0.000 0.886 438 D CB 0.122 40.849 40.800 -0.122 0.000 1.025 438 D HN 0.653 nan 8.370 nan 0.000 0.514 439 N N 3.892 122.513 118.700 -0.131 0.000 2.725 439 N HA -0.276 4.465 4.740 0.000 0.000 0.251 439 N C -0.168 175.331 175.510 -0.018 0.000 1.031 439 N CA 0.432 53.422 53.050 -0.099 0.000 0.720 439 N CB -0.977 37.426 38.487 -0.138 0.000 0.930 439 N HN 0.551 nan 8.380 nan 0.000 0.543 440 F N -1.958 117.768 119.950 -0.374 0.000 2.884 440 F HA -0.274 4.253 4.527 0.000 0.000 0.294 440 F C 0.566 176.124 175.800 -0.404 0.000 0.723 440 F CA 0.991 58.743 58.000 -0.413 0.000 1.294 440 F CB -1.708 37.233 39.000 -0.099 0.000 1.551 440 F HN 0.162 nan 8.300 nan 0.000 0.363 441 S N 1.143 116.618 115.700 -0.376 0.000 2.474 441 S HA 0.617 5.087 4.470 0.000 0.000 0.320 441 S C -0.065 174.316 174.600 -0.366 0.000 1.067 441 S CA -0.366 57.697 58.200 -0.228 0.000 1.127 441 S CB 0.005 63.136 63.200 -0.116 0.000 0.971 441 S HN 0.125 nan 8.310 nan 0.000 0.472 442 F N 3.284 123.123 119.950 -0.185 0.000 2.389 442 F HA 0.550 5.077 4.527 0.000 0.000 0.337 442 F C 1.083 176.818 175.800 -0.109 0.000 1.112 442 F CA -0.153 57.740 58.000 -0.179 0.000 1.192 442 F CB 1.337 40.236 39.000 -0.169 0.000 1.185 442 F HN 0.567 nan 8.300 nan 0.000 0.552 443 S N 1.583 117.331 115.700 0.081 0.000 2.556 443 S HA 0.399 4.869 4.470 0.000 0.000 0.280 443 S C -1.362 173.274 174.600 0.059 0.000 1.141 443 S CA -1.135 57.096 58.200 0.051 0.000 0.883 443 S CB 1.537 64.739 63.200 0.005 0.000 1.103 443 S HN 0.646 nan 8.310 nan 0.000 0.453 444 Q N 2.021 121.856 119.800 0.057 0.000 2.907 444 Q HA 0.320 4.660 4.340 0.000 0.000 0.262 444 Q C -1.833 174.189 176.000 0.037 0.000 0.997 444 Q CA -1.965 53.873 55.803 0.059 0.000 0.797 444 Q CB 1.337 30.115 28.738 0.066 0.000 1.228 444 Q HN 0.642 nan 8.270 nan 0.000 0.466 445 P HA -0.163 nan 4.420 nan 0.000 0.221 445 P C 0.049 177.363 177.300 0.023 0.000 1.145 445 P CA 0.754 63.868 63.100 0.022 0.000 0.795 445 P CB 0.390 32.101 31.700 0.019 0.000 0.775 446 L N 1.405 122.644 121.223 0.027 0.000 2.485 446 L HA 0.097 4.437 4.340 0.000 0.000 0.279 446 L C 1.717 178.597 176.870 0.018 0.000 1.124 446 L CA -0.334 54.520 54.840 0.024 0.000 0.888 446 L CB -0.197 41.876 42.059 0.023 0.000 1.217 446 L HN -0.092 nan 8.230 nan 0.000 0.464 447 N N 2.360 121.070 118.700 0.016 0.000 2.106 447 N HA -0.101 4.639 4.740 0.000 0.000 0.188 447 N C 0.207 175.723 175.510 0.009 0.000 1.029 447 N CA 1.102 54.158 53.050 0.011 0.000 0.848 447 N CB 0.026 38.519 38.487 0.010 0.000 1.007 447 N HN 0.609 nan 8.380 nan 0.000 0.423 448 N N 1.839 120.547 118.700 0.014 0.000 2.469 448 N HA 0.079 4.819 4.740 0.000 0.000 0.239 448 N C -0.616 174.902 175.510 0.012 0.000 1.053 448 N CA -0.383 52.676 53.050 0.014 0.000 0.937 448 N CB 0.819 39.319 38.487 0.022 0.000 1.163 448 N HN -0.100 nan 8.380 nan 0.000 0.509 449 K N 2.015 122.417 120.400 0.004 0.000 2.448 449 K HA 0.123 4.443 4.320 0.000 0.000 0.278 449 K C 0.224 176.822 176.600 -0.003 0.000 1.009 449 K CA 0.113 56.398 56.287 -0.003 0.000 0.995 449 K CB 0.859 33.352 32.500 -0.010 0.000 0.917 449 K HN 0.518 nan 8.250 nan 0.000 0.481 450 I N 3.673 124.229 120.570 -0.023 0.000 2.347 450 I HA -0.009 4.161 4.170 0.000 0.000 0.294 450 I C 0.082 176.203 176.117 0.006 0.000 1.090 450 I CA -0.607 60.674 61.300 -0.031 0.000 1.314 450 I CB 0.360 38.246 38.000 -0.189 0.000 1.423 450 I HN 0.068 nan 8.210 nan 0.000 0.503 451 V N 7.626 127.565 119.914 0.041 0.000 2.583 451 V HA 0.297 4.418 4.120 0.000 0.000 0.287 451 V C 0.332 176.441 176.094 0.024 0.000 1.051 451 V CA -0.409 61.903 62.300 0.020 0.000 1.010 451 V CB 1.323 33.147 31.823 0.003 0.000 0.988 451 V HN 0.450 nan 8.190 nan 0.000 0.478 452 I N 5.734 126.257 120.570 -0.078 0.000 2.339 452 I HA 0.367 4.537 4.170 0.000 0.000 0.290 452 I C -2.280 173.662 176.117 -0.291 0.000 0.994 452 I CA -1.933 59.178 61.300 -0.315 0.000 1.191 452 I CB 1.735 39.590 38.000 -0.242 0.000 1.343 452 I HN 0.429 nan 8.210 nan 0.000 0.458 453 P HA 0.049 nan 4.420 nan 0.000 0.267 453 P C 0.473 177.680 177.300 -0.155 0.000 1.200 453 P CA -0.316 62.660 63.100 -0.208 0.000 0.772 453 P CB 0.678 32.260 31.700 -0.197 0.000 0.855 454 R N 3.751 124.205 120.500 -0.077 0.000 2.120 454 R HA -0.174 4.166 4.340 0.000 0.000 0.234 454 R C 1.691 177.980 176.300 -0.018 0.000 1.123 454 R CA 1.759 57.838 56.100 -0.035 0.000 0.975 454 R CB -0.636 29.648 30.300 -0.028 0.000 0.866 454 R HN 0.532 nan 8.270 nan 0.000 0.446 455 E N 0.229 120.411 120.200 -0.030 0.000 2.482 455 E HA -0.034 4.316 4.350 0.000 0.000 0.196 455 E C -0.258 176.344 176.600 0.004 0.000 1.047 455 E CA 0.249 56.645 56.400 -0.008 0.000 0.869 455 E CB -0.110 29.590 29.700 -0.000 0.000 0.836 455 E HN 0.134 nan 8.360 nan 0.000 0.520 456 V N 3.017 122.907 119.914 -0.039 0.000 2.446 456 V HA -0.008 4.112 4.120 0.000 0.000 0.276 456 V C 1.550 177.636 176.094 -0.013 0.000 1.030 456 V CA 0.302 62.581 62.300 -0.034 0.000 1.033 456 V CB 0.859 32.572 31.823 -0.184 0.000 0.993 456 V HN 0.200 nan 8.190 nan 0.000 0.477 457 K N 4.231 124.627 120.400 -0.006 0.000 2.067 457 K HA 0.021 4.341 4.320 0.000 0.000 0.203 457 K C -0.243 176.131 176.600 -0.377 0.000 1.048 457 K CA 0.871 57.064 56.287 -0.156 0.000 0.954 457 K CB 0.181 32.574 32.500 -0.177 0.000 0.737 457 K HN 0.573 nan 8.250 nan 0.000 0.444 458 Y N 0.151 120.430 120.300 -0.034 0.000 2.364 458 Y HA 0.315 4.865 4.550 0.000 0.000 0.340 458 Y C -0.809 174.955 175.900 -0.227 0.000 0.975 458 Y CA -1.087 56.888 58.100 -0.209 0.000 1.089 458 Y CB 2.130 40.376 38.460 -0.356 0.000 1.192 458 Y HN -0.314 nan 8.280 nan 0.000 0.454 459 V N 4.928 124.828 119.914 -0.023 0.000 2.311 459 V HA 0.221 4.342 4.120 0.000 0.000 0.275 459 V C -0.838 175.292 176.094 0.060 0.000 1.022 459 V CA -1.130 61.259 62.300 0.149 0.000 0.830 459 V CB -0.392 31.557 31.823 0.209 0.000 1.012 459 V HN 0.567 nan 8.190 nan 0.000 0.452 460 Y N 5.501 125.957 120.300 0.260 0.000 2.402 460 Y HA 0.475 5.025 4.550 0.000 0.000 0.333 460 Y C 0.291 176.449 175.900 0.430 0.000 1.076 460 Y CA -0.225 58.032 58.100 0.263 0.000 1.299 460 Y CB 0.486 38.972 38.460 0.043 0.000 1.197 460 Y HN 0.427 nan 8.280 nan 0.000 0.517 461 L N 5.110 126.704 121.223 0.617 0.000 2.362 461 L HA 0.676 5.016 4.340 0.000 0.000 0.275 461 L C -0.241 177.015 176.870 0.643 0.000 0.998 461 L CA -0.811 54.411 54.840 0.637 0.000 0.820 461 L CB 2.143 44.485 42.059 0.472 0.000 1.270 461 L HN 0.595 nan 8.230 nan 0.000 0.415 462 R N 1.761 122.650 120.500 0.649 0.000 2.808 462 R HA 0.842 5.183 4.340 0.000 0.000 0.272 462 R C -2.013 174.565 176.300 0.462 0.000 0.995 462 R CA -0.638 55.691 56.100 0.382 0.000 0.917 462 R CB 2.916 33.174 30.300 -0.071 0.000 1.217 462 R HN 0.386 nan 8.270 nan 0.000 0.471 463 V N 2.875 122.944 119.914 0.259 0.000 2.733 463 V HA 0.471 4.591 4.120 0.000 0.000 0.306 463 V C -1.807 174.267 176.094 -0.034 0.000 1.084 463 V CA -0.735 61.654 62.300 0.149 0.000 0.905 463 V CB 2.186 34.029 31.823 0.034 0.000 1.010 463 V HN 0.849 nan 8.190 nan 0.000 0.424 464 N N 5.754 124.473 118.700 0.031 0.000 2.479 464 N HA 0.606 5.346 4.740 0.000 0.000 0.261 464 N C -1.010 174.380 175.510 -0.200 0.000 0.979 464 N CA -0.294 52.689 53.050 -0.113 0.000 0.930 464 N CB 1.519 40.042 38.487 0.061 0.000 1.172 464 N HN 0.530 nan 8.380 nan 0.000 0.499 465 I N 1.662 121.847 120.570 -0.642 0.000 2.352 465 I HA 0.133 4.303 4.170 0.000 0.000 0.290 465 I C 0.292 176.174 176.117 -0.392 0.000 1.036 465 I CA -0.123 60.763 61.300 -0.690 0.000 1.336 465 I CB 0.611 37.702 38.000 -1.514 0.000 1.407 465 I HN 0.422 nan 8.210 nan 0.000 0.497 466 E N 7.125 127.218 120.200 -0.179 0.000 3.037 466 E HA 0.250 4.600 4.350 0.000 0.000 0.220 466 E C 0.366 176.891 176.600 -0.124 0.000 1.142 466 E CA -0.363 55.994 56.400 -0.072 0.000 0.888 466 E CB 0.804 30.579 29.700 0.124 0.000 1.329 466 E HN 0.559 nan 8.360 nan 0.000 0.409 467 K N 1.567 121.750 120.400 -0.361 0.000 4.777 467 K HA -0.307 4.013 4.320 0.000 0.000 0.247 467 K C 0.907 177.472 176.600 -0.058 0.000 0.718 467 K CA 2.439 58.583 56.287 -0.237 0.000 0.778 467 K CB -1.157 31.288 32.500 -0.092 0.000 0.780 467 K HN 0.522 nan 8.250 nan 0.000 0.811 468 D N 1.653 122.043 120.400 -0.015 0.000 2.347 468 D HA 0.033 4.673 4.640 0.000 0.000 0.213 468 D C 0.038 176.322 176.300 -0.026 0.000 0.985 468 D CA 0.991 54.988 54.000 -0.005 0.000 0.879 468 D CB 0.177 40.976 40.800 -0.002 0.000 0.919 468 D HN 0.344 nan 8.370 nan 0.000 0.526 469 K N -0.523 119.848 120.400 -0.048 0.000 2.477 469 K HA 0.458 4.779 4.320 0.000 0.000 0.255 469 K C -1.347 175.127 176.600 -0.211 0.000 0.952 469 K CA -0.994 55.181 56.287 -0.187 0.000 0.826 469 K CB 2.405 34.732 32.500 -0.288 0.000 1.331 469 K HN 0.063 nan 8.250 nan 0.000 0.437 470 Y N -1.383 118.585 120.300 -0.553 0.000 2.562 470 Y HA 0.640 5.190 4.550 0.000 0.000 0.345 470 Y C -1.575 173.893 175.900 -0.720 0.000 1.045 470 Y CA -1.255 56.538 58.100 -0.512 0.000 1.028 470 Y CB 1.082 39.350 38.460 -0.320 0.000 1.297 470 Y HN 0.466 nan 8.280 nan 0.000 0.463 471 Y N 0.915 121.188 120.300 -0.045 0.000 2.512 471 Y HA 0.555 5.106 4.550 0.000 0.000 0.348 471 Y C -1.214 174.638 175.900 -0.079 0.000 0.990 471 Y CA -1.430 56.590 58.100 -0.133 0.000 1.033 471 Y CB 1.645 40.014 38.460 -0.153 0.000 1.259 471 Y HN 0.600 nan 8.280 nan 0.000 0.461 472 Y N 1.508 121.871 120.300 0.105 0.000 2.334 472 Y HA 0.570 5.120 4.550 0.000 0.000 0.328 472 Y C -0.813 175.073 175.900 -0.024 0.000 1.130 472 Y CA -0.970 57.245 58.100 0.192 0.000 1.163 472 Y CB 0.938 39.532 38.460 0.224 0.000 1.207 472 Y HN 0.424 nan 8.280 nan 0.000 0.471 473 F N 2.124 122.372 119.950 0.496 0.000 2.599 473 F HA 0.528 5.055 4.527 0.000 0.000 0.311 473 F C -0.904 175.303 175.800 0.678 0.000 1.076 473 F CA -1.252 57.016 58.000 0.446 0.000 0.937 473 F CB 1.798 40.929 39.000 0.218 0.000 1.282 473 F HN 0.412 nan 8.300 nan 0.000 0.460 474 Y N -0.579 120.151 120.300 0.717 0.000 2.615 474 Y HA 0.833 5.383 4.550 0.000 0.000 0.341 474 Y C -1.005 174.991 175.900 0.161 0.000 1.089 474 Y CA -1.332 57.056 58.100 0.479 0.000 1.049 474 Y CB 1.956 40.556 38.460 0.234 0.000 1.296 474 Y HN 0.553 nan 8.280 nan 0.000 0.470 475 S N 0.862 116.529 115.700 -0.055 0.000 2.537 475 S HA 0.563 5.033 4.470 0.000 0.000 0.271 475 S C -1.308 173.317 174.600 0.042 0.000 1.148 475 S CA -0.606 57.335 58.200 -0.433 0.000 0.868 475 S CB 0.637 63.047 63.200 -1.316 0.000 1.115 475 S HN 0.606 nan 8.310 nan 0.000 0.461 476 F N 2.476 122.527 119.950 0.168 0.000 2.731 476 F HA 0.325 4.852 4.527 0.000 0.000 0.298 476 F C 1.651 177.590 175.800 0.231 0.000 1.106 476 F CA -0.149 57.993 58.000 0.238 0.000 1.329 476 F CB 0.025 39.142 39.000 0.195 0.000 1.100 476 F HN 0.692 nan 8.300 nan 0.000 0.592 477 N N -0.398 118.420 118.700 0.197 0.000 2.167 477 N HA 0.016 4.756 4.740 0.000 0.000 0.234 477 N C 0.524 175.893 175.510 -0.235 0.000 1.312 477 N CA 0.069 53.169 53.050 0.083 0.000 0.861 477 N CB 0.010 38.545 38.487 0.079 0.000 1.217 477 N HN 0.113 nan 8.380 nan 0.000 0.504 478 K N -0.499 119.492 120.400 -0.682 0.000 3.209 478 K HA -0.237 4.083 4.320 0.000 0.000 0.289 478 K C -0.270 176.065 176.600 -0.442 0.000 1.191 478 K CA 1.652 57.395 56.287 -0.906 0.000 0.851 478 K CB -0.447 31.473 32.500 -0.966 0.000 1.242 478 K HN 0.325 nan 8.250 nan 0.000 0.480 479 E N 0.093 120.064 120.200 -0.381 0.000 3.100 479 E HA 0.072 4.422 4.350 0.000 0.000 0.191 479 E C -0.474 176.005 176.600 -0.201 0.000 1.097 479 E CA 0.195 56.485 56.400 -0.183 0.000 1.339 479 E CB 0.080 29.717 29.700 -0.106 0.000 1.330 479 E HN 0.294 nan 8.360 nan 0.000 0.511 480 D N 1.243 121.480 120.400 -0.272 0.000 2.352 480 D HA 0.120 4.761 4.640 0.000 0.000 0.245 480 D C -0.546 175.426 176.300 -0.546 0.000 1.224 480 D CA 0.096 53.911 54.000 -0.308 0.000 0.879 480 D CB 0.124 40.785 40.800 -0.232 0.000 1.057 480 D HN -0.023 nan 8.370 nan 0.000 0.491 481 W N 1.462 122.539 121.300 -0.373 0.000 2.438 481 W HA 0.222 4.882 4.660 0.000 0.000 0.324 481 W C 0.895 177.085 176.519 -0.549 0.000 1.119 481 W CA -0.548 56.589 57.345 -0.348 0.000 1.221 481 W CB 1.036 30.408 29.460 -0.148 0.000 1.253 481 W HN 0.194 nan 8.180 nan 0.000 0.555 482 H N 2.172 121.175 119.070 -0.113 0.000 2.505 482 H HA 0.239 4.795 4.556 0.000 0.000 0.338 482 H C -0.608 174.651 175.328 -0.114 0.000 1.057 482 H CA -1.051 54.820 56.048 -0.295 0.000 1.202 482 H CB 1.983 31.225 29.762 -0.867 0.000 1.466 482 H HN 0.272 nan 8.280 nan 0.000 0.499 483 K N 4.005 124.441 120.400 0.060 0.000 2.201 483 K HA 0.281 4.601 4.320 0.000 0.000 0.278 483 K C -0.260 176.302 176.600 -0.063 0.000 1.027 483 K CA -0.570 55.581 56.287 -0.227 0.000 0.909 483 K CB 0.610 32.925 32.500 -0.308 0.000 1.062 483 K HN 0.538 nan 8.250 nan 0.000 0.465 484 I N 4.304 124.847 120.570 -0.045 0.000 2.278 484 I HA -0.037 4.134 4.170 0.000 0.000 0.296 484 I C 0.136 176.274 176.117 0.035 0.000 1.121 484 I CA -0.249 61.106 61.300 0.092 0.000 1.267 484 I CB 0.491 38.595 38.000 0.174 0.000 1.447 484 I HN 0.647 nan 8.210 nan 0.000 0.509 485 D N 7.782 128.203 120.400 0.035 0.000 2.773 485 D HA 0.076 4.717 4.640 0.000 0.000 0.225 485 D C -0.332 176.002 176.300 0.056 0.000 1.065 485 D CA 0.835 54.856 54.000 0.036 0.000 1.308 485 D CB -0.331 40.487 40.800 0.029 0.000 1.144 485 D HN 0.320 nan 8.370 nan 0.000 0.462 486 I N 0.950 121.566 120.570 0.077 0.000 2.563 486 I HA 0.264 4.434 4.170 0.000 0.000 0.285 486 I C -0.317 175.790 176.117 -0.016 0.000 1.123 486 I CA -1.051 60.269 61.300 0.033 0.000 1.059 486 I CB 1.925 39.937 38.000 0.019 0.000 1.229 486 I HN 0.014 nan 8.210 nan 0.000 0.442 487 A N 8.184 130.977 122.820 -0.045 0.000 2.671 487 A HA 0.524 4.845 4.320 0.000 0.000 0.306 487 A C -0.047 177.291 177.584 -0.410 0.000 1.473 487 A CA -0.177 51.700 52.037 -0.267 0.000 1.155 487 A CB -0.318 18.651 19.000 -0.052 0.000 1.123 487 A HN 0.682 nan 8.150 nan 0.000 0.545 488 L N 1.938 122.773 121.223 -0.647 0.000 2.426 488 L HA 0.156 4.496 4.340 0.000 0.000 0.271 488 L C 0.549 177.034 176.870 -0.642 0.000 1.169 488 L CA 0.039 54.452 54.840 -0.711 0.000 0.836 488 L CB 0.671 42.027 42.059 -1.172 0.000 1.112 488 L HN 0.635 nan 8.230 nan 0.000 0.465 489 E N 1.370 121.350 120.200 -0.367 0.000 2.200 489 E HA 0.121 4.471 4.350 0.000 0.000 0.283 489 E C 0.326 176.913 176.600 -0.022 0.000 1.015 489 E CA -0.314 55.955 56.400 -0.219 0.000 0.819 489 E CB 1.373 30.911 29.700 -0.270 0.000 1.081 489 E HN 0.541 nan 8.360 nan 0.000 0.397 490 S N 3.106 118.876 115.700 0.117 0.000 2.447 490 S HA -0.173 4.297 4.470 0.000 0.000 0.233 490 S C 1.687 176.262 174.600 -0.041 0.000 1.006 490 S CA 1.083 59.422 58.200 0.232 0.000 0.957 490 S CB -0.088 63.300 63.200 0.313 0.000 0.773 490 S HN 0.526 nan 8.310 nan 0.000 0.507 491 K N 1.766 122.032 120.400 -0.224 0.000 2.283 491 K HA -0.002 4.318 4.320 0.000 0.000 0.202 491 K C 1.426 177.668 176.600 -0.596 0.000 1.048 491 K CA 1.081 57.108 56.287 -0.433 0.000 0.948 491 K CB -0.175 31.798 32.500 -0.877 0.000 0.742 491 K HN 0.145 nan 8.250 nan 0.000 0.458 492 K N 0.729 120.715 120.400 -0.691 0.000 2.504 492 K HA 0.056 4.377 4.320 0.000 0.000 0.195 492 K C 0.588 176.969 176.600 -0.365 0.000 1.036 492 K CA 0.513 56.257 56.287 -0.906 0.000 0.984 492 K CB 0.066 32.130 32.500 -0.727 0.000 0.788 492 K HN 0.238 nan 8.250 nan 0.000 0.488 493 L N 1.249 122.314 121.223 -0.263 0.000 3.141 493 L HA 0.137 4.478 4.340 0.000 0.000 0.263 493 L C -0.083 176.695 176.870 -0.153 0.000 1.312 493 L CA -0.486 54.239 54.840 -0.192 0.000 1.012 493 L CB 0.527 42.411 42.059 -0.290 0.000 1.408 493 L HN 0.006 nan 8.230 nan 0.000 0.559 494 S N -3.790 111.782 115.700 -0.214 0.000 2.638 494 S HA 0.391 4.861 4.470 0.000 0.000 0.302 494 S C 0.343 174.811 174.600 -0.220 0.000 1.096 494 S CA -0.774 57.382 58.200 -0.072 0.000 0.953 494 S CB 2.179 65.434 63.200 0.092 0.000 1.107 494 S HN 0.069 nan 8.310 nan 0.000 0.503 495 D N 1.158 121.573 120.400 0.025 0.000 2.178 495 D HA -0.057 4.583 4.640 0.000 0.000 0.201 495 D C 0.747 177.049 176.300 0.004 0.000 0.980 495 D CA 1.596 55.641 54.000 0.075 0.000 0.842 495 D CB -0.470 40.471 40.800 0.234 0.000 0.948 495 D HN 0.767 nan 8.370 nan 0.000 0.472 496 D N -1.436 119.001 120.400 0.062 0.000 2.363 496 D HA -0.065 4.575 4.640 0.000 0.000 0.220 496 D C 1.271 177.651 176.300 0.134 0.000 0.994 496 D CA 0.319 54.343 54.000 0.041 0.000 0.890 496 D CB 0.057 40.878 40.800 0.034 0.000 0.906 496 D HN 0.271 nan 8.370 nan 0.000 0.530 497 Y N 1.016 121.318 120.300 0.003 0.000 2.539 497 Y HA 0.191 4.741 4.550 0.000 0.000 0.284 497 Y C 0.541 176.340 175.900 -0.169 0.000 1.134 497 Y CA -0.523 57.564 58.100 -0.022 0.000 1.251 497 Y CB 0.248 38.657 38.460 -0.085 0.000 1.260 497 Y HN -0.127 nan 8.280 nan 0.000 0.528 498 I N 1.252 121.696 120.570 -0.211 0.000 2.813 498 I HA 0.191 4.361 4.170 0.000 0.000 0.287 498 I C -0.115 175.836 176.117 -0.277 0.000 1.196 498 I CA -0.408 60.717 61.300 -0.293 0.000 1.421 498 I CB 0.462 38.222 38.000 -0.401 0.000 1.365 498 I HN -0.049 nan 8.210 nan 0.000 0.591 499 R N 4.032 124.388 120.500 -0.240 0.000 2.543 499 R HA 0.808 5.148 4.340 0.000 0.000 0.268 499 R C 0.274 176.498 176.300 -0.126 0.000 1.067 499 R CA -0.104 55.880 56.100 -0.192 0.000 1.142 499 R CB 0.595 30.791 30.300 -0.172 0.000 1.110 499 R HN 1.218 nan 8.270 nan 0.000 0.549 500 G N -0.838 107.910 108.800 -0.088 0.000 2.515 500 G HA2 -0.090 3.870 3.960 0.000 0.000 0.686 500 G HA3 -0.090 3.870 3.960 0.000 0.000 0.686 500 G C 0.498 175.425 174.900 0.045 0.000 1.274 500 G CA -0.378 44.705 45.100 -0.028 0.000 0.874 500 G HN 0.603 nan 8.290 nan 0.000 0.631 501 G N -0.472 108.381 108.800 0.088 0.000 2.484 501 G HA2 0.473 4.433 3.960 0.000 0.000 0.218 501 G HA3 0.473 4.433 3.960 0.000 0.000 0.218 501 G C 0.997 175.952 174.900 0.091 0.000 1.130 501 G CA 1.340 46.550 45.100 0.183 0.000 0.784 501 G HN 1.720 nan 8.290 nan 0.000 0.543 502 G N 0.079 108.827 108.800 -0.086 0.000 2.415 502 G HA2 0.501 4.461 3.960 0.000 0.000 0.317 502 G HA3 0.501 4.461 3.960 0.000 0.000 0.317 502 G C -0.520 174.018 174.900 -0.603 0.000 1.152 502 G CA -0.861 43.907 45.100 -0.552 0.000 0.956 502 G HN 0.420 nan 8.290 nan 0.000 0.458 503 F N 0.465 119.594 119.950 -1.368 0.000 2.541 503 F HA 0.448 4.975 4.527 0.000 0.000 0.368 503 F C -0.963 174.410 175.800 -0.712 0.000 1.530 503 F CA -1.624 55.949 58.000 -0.710 0.000 1.102 503 F CB 0.284 39.002 39.000 -0.470 0.000 1.382 503 F HN 0.179 nan 8.300 nan 0.000 0.541 504 F N 0.630 120.195 119.950 -0.640 0.000 2.855 504 F HA 0.349 4.876 4.527 0.000 0.000 0.317 504 F C 1.202 176.446 175.800 -0.927 0.000 1.169 504 F CA -0.608 56.836 58.000 -0.927 0.000 1.299 504 F CB -0.368 37.634 39.000 -1.663 0.000 0.962 504 F HN 0.285 nan 8.300 nan 0.000 0.506 505 T N -2.509 111.686 114.554 -0.598 0.000 1.944 505 T HA 0.894 5.245 4.350 0.000 0.000 0.177 505 T C 0.615 174.872 174.700 -0.737 0.000 0.694 505 T CA -0.053 61.388 62.100 -1.098 0.000 1.337 505 T CB 0.754 68.947 68.868 -1.125 0.000 3.196 505 T HN 0.256 nan 8.240 nan 0.000 0.405 506 G N -0.172 108.188 108.800 -0.733 0.000 2.328 506 G HA2 0.566 4.527 3.960 0.000 0.000 0.299 506 G HA3 0.566 4.527 3.960 0.000 0.000 0.299 506 G C -1.143 173.671 174.900 -0.143 0.000 1.435 506 G CA -0.500 44.489 45.100 -0.186 0.000 0.865 506 G HN 0.933 nan 8.290 nan 0.000 0.601 507 A N -0.446 122.298 122.820 -0.127 0.000 2.462 507 A HA 0.728 5.048 4.320 0.000 0.000 0.243 507 A C -0.865 176.530 177.584 -0.316 0.000 1.076 507 A CA 0.379 52.176 52.037 -0.399 0.000 0.773 507 A CB 0.002 18.206 19.000 -1.327 0.000 1.010 507 A HN 0.939 nan 8.150 nan 0.000 0.493 508 F N 0.435 120.252 119.950 -0.222 0.000 2.577 508 F HA 0.606 5.133 4.527 0.000 0.000 0.318 508 F C 0.000 176.008 175.800 0.346 0.000 1.065 508 F CA -0.615 57.390 58.000 0.008 0.000 0.929 508 F CB 2.430 41.357 39.000 -0.121 0.000 1.237 508 F HN 0.429 nan 8.300 nan 0.000 0.468 509 V N 1.845 122.107 119.914 0.579 0.000 2.686 509 V HA 0.970 5.090 4.120 0.000 0.000 0.306 509 V C -0.680 175.714 176.094 0.500 0.000 1.065 509 V CA 0.143 62.857 62.300 0.690 0.000 0.894 509 V CB 1.290 33.596 31.823 0.804 0.000 1.004 509 V HN 0.969 nan 8.190 nan 0.000 0.424 510 G N 5.154 114.279 108.800 0.542 0.000 2.554 510 G HA2 0.511 4.471 3.960 0.000 0.000 0.306 510 G HA3 0.511 4.471 3.960 0.000 0.000 0.306 510 G C -1.639 173.426 174.900 0.276 0.000 1.320 510 G CA -1.017 44.202 45.100 0.197 0.000 0.800 510 G HN 0.729 nan 8.290 nan 0.000 0.481 511 M N 1.120 120.629 119.600 -0.153 0.000 2.264 511 M HA 0.562 5.042 4.480 0.000 0.000 0.352 511 M C -0.172 176.014 176.300 -0.189 0.000 1.173 511 M CA -0.437 54.575 55.300 -0.481 0.000 1.075 511 M CB 1.964 33.696 32.600 -1.447 0.000 1.621 511 M HN 0.515 nan 8.290 nan 0.000 0.457 512 Q N 1.986 121.738 119.800 -0.081 0.000 2.456 512 Q HA 0.643 4.983 4.340 0.000 0.000 0.284 512 Q C -2.135 173.895 176.000 0.049 0.000 1.061 512 Q CA -0.595 55.205 55.803 -0.005 0.000 0.799 512 Q CB 3.063 31.621 28.738 -0.301 0.000 1.445 512 Q HN 0.958 nan 8.270 nan 0.000 0.411 513 C N 3.223 122.525 119.300 0.003 0.000 2.752 513 C HA 0.591 5.051 4.460 0.000 0.000 0.360 513 C C -1.579 173.415 174.990 0.007 0.000 1.081 513 C CA -0.182 58.802 59.018 -0.057 0.000 1.272 513 C CB 1.426 29.139 27.740 -0.046 0.000 1.754 513 C HN 0.884 nan 8.230 nan 0.000 0.483 514 Q N 3.378 123.177 119.800 -0.002 0.000 2.375 514 Q HA 0.693 5.033 4.340 0.000 0.000 0.271 514 Q C -1.678 174.376 176.000 0.091 0.000 1.074 514 Q CA -0.426 55.409 55.803 0.053 0.000 0.808 514 Q CB 2.559 31.300 28.738 0.006 0.000 1.327 514 Q HN 0.600 nan 8.270 nan 0.000 0.441 515 D N 2.529 122.978 120.400 0.082 0.000 2.330 515 D HA 0.104 4.744 4.640 0.000 0.000 0.249 515 D C -0.088 176.192 176.300 -0.034 0.000 1.306 515 D CA -0.297 53.724 54.000 0.036 0.000 0.956 515 D CB 1.451 42.283 40.800 0.055 0.000 1.261 515 D HN 0.716 nan 8.370 nan 0.000 0.544 516 T N -0.576 113.944 114.554 -0.057 0.000 3.219 516 T HA 0.223 4.573 4.350 0.000 0.000 0.249 516 T C 1.495 176.112 174.700 -0.137 0.000 1.099 516 T CA 0.303 62.356 62.100 -0.078 0.000 0.988 516 T CB 0.426 69.261 68.868 -0.055 0.000 0.999 516 T HN 0.238 nan 8.240 nan 0.000 0.550 517 G N 0.564 109.263 108.800 -0.168 0.000 2.595 517 G HA2 0.446 4.406 3.960 0.000 0.000 0.213 517 G HA3 0.446 4.406 3.960 0.000 0.000 0.213 517 G C 1.236 176.019 174.900 -0.193 0.000 1.141 517 G CA 0.081 45.066 45.100 -0.192 0.000 0.806 517 G HN 1.070 nan 8.290 nan 0.000 0.530 518 G N -0.031 108.621 108.800 -0.246 0.000 2.184 518 G HA2 -0.245 3.716 3.960 0.000 0.000 0.206 518 G HA3 -0.245 3.716 3.960 0.000 0.000 0.206 518 G C 0.823 175.451 174.900 -0.453 0.000 0.995 518 G CA 0.423 45.306 45.100 -0.361 0.000 0.651 518 G HN 0.466 nan 8.290 nan 0.000 0.511 519 N N 0.663 119.181 118.700 -0.303 0.000 2.467 519 N HA 0.141 4.881 4.740 0.000 0.000 0.184 519 N C 0.786 176.225 175.510 -0.118 0.000 1.106 519 N CA 0.235 53.163 53.050 -0.204 0.000 0.892 519 N CB -0.088 38.327 38.487 -0.120 0.000 0.969 519 N HN 0.431 nan 8.380 nan 0.000 0.454 520 H N -0.269 118.746 119.070 -0.091 0.000 2.626 520 H HA -0.186 4.370 4.556 0.000 0.000 0.317 520 H C 0.078 175.474 175.328 0.114 0.000 1.140 520 H CA 0.367 56.373 56.048 -0.069 0.000 1.134 520 H CB -1.849 27.811 29.762 -0.170 0.000 1.486 520 H HN 0.412 nan 8.280 nan 0.000 0.417 521 I N 2.476 123.176 120.570 0.216 0.000 2.683 521 I HA 0.041 4.211 4.170 0.000 0.000 0.286 521 I C -1.567 174.769 176.117 0.365 0.000 1.175 521 I CA -1.106 60.340 61.300 0.244 0.000 1.429 521 I CB 0.923 39.012 38.000 0.148 0.000 1.371 521 I HN -0.007 nan 8.210 nan 0.000 0.569 522 P HA 0.242 nan 4.420 nan 0.000 0.277 522 P C -1.601 175.818 177.300 0.197 0.000 1.240 522 P CA -0.523 62.673 63.100 0.161 0.000 0.798 522 P CB 1.418 33.173 31.700 0.091 0.000 0.979 523 A N 2.008 124.825 122.820 -0.004 0.000 2.353 523 A HA 0.473 4.793 4.320 0.000 0.000 0.299 523 A C -0.962 176.464 177.584 -0.264 0.000 1.089 523 A CA -0.548 51.401 52.037 -0.146 0.000 0.736 523 A CB 0.622 19.326 19.000 -0.493 0.000 1.195 523 A HN 0.361 nan 8.150 nan 0.000 0.447 524 D N 2.001 122.244 120.400 -0.262 0.000 2.317 524 D HA 0.463 5.104 4.640 0.000 0.000 0.234 524 D C -1.049 175.169 176.300 -0.137 0.000 1.112 524 D CA 0.501 54.424 54.000 -0.127 0.000 0.840 524 D CB 0.638 41.391 40.800 -0.077 0.000 1.078 524 D HN 0.328 nan 8.370 nan 0.000 0.486 525 F N 1.738 121.750 119.950 0.104 0.000 2.391 525 F HA 0.241 4.768 4.527 0.000 0.000 0.359 525 F C 1.751 177.702 175.800 0.252 0.000 1.122 525 F CA -0.892 57.183 58.000 0.126 0.000 1.120 525 F CB 1.371 40.393 39.000 0.037 0.000 1.142 525 F HN 0.112 nan 8.300 nan 0.000 0.483 526 R N 3.260 123.938 120.500 0.297 0.000 2.096 526 R HA -0.065 4.275 4.340 0.000 0.000 0.235 526 R C -0.823 175.693 176.300 0.359 0.000 1.127 526 R CA 1.641 57.804 56.100 0.105 0.000 0.968 526 R CB -0.279 29.919 30.300 -0.170 0.000 0.861 526 R HN 0.683 nan 8.270 nan 0.000 0.440 527 Y N -5.727 114.815 120.300 0.403 0.000 2.750 527 Y HA 0.502 5.052 4.550 0.000 0.000 0.335 527 Y C -1.736 174.403 175.900 0.398 0.000 1.252 527 Y CA -2.406 55.828 58.100 0.224 0.000 1.064 527 Y CB 0.591 39.085 38.460 0.057 0.000 1.321 527 Y HN -0.171 nan 8.280 nan 0.000 0.451 528 F N 2.241 122.331 119.950 0.232 0.000 2.671 528 F HA 0.603 5.130 4.527 0.000 0.000 0.332 528 F C -0.870 175.137 175.800 0.345 0.000 1.189 528 F CA -0.743 57.449 58.000 0.319 0.000 0.988 528 F CB 1.360 40.596 39.000 0.393 0.000 1.258 528 F HN 0.775 nan 8.300 nan 0.000 0.471 529 R N 4.902 125.335 120.500 -0.112 0.000 2.474 529 R HA 0.482 4.822 4.340 0.000 0.000 0.295 529 R C -2.142 174.056 176.300 -0.169 0.000 0.980 529 R CA -0.650 55.428 56.100 -0.037 0.000 0.934 529 R CB 1.441 31.777 30.300 0.060 0.000 1.101 529 R HN 0.763 nan 8.270 nan 0.000 0.469 530 Y N 3.327 123.582 120.300 -0.075 0.000 2.315 530 Y HA 0.302 4.852 4.550 0.000 0.000 0.324 530 Y C -1.598 174.346 175.900 0.074 0.000 1.062 530 Y CA -0.690 57.391 58.100 -0.032 0.000 1.159 530 Y CB 1.216 39.653 38.460 -0.038 0.000 1.145 530 Y HN 0.524 nan 8.280 nan 0.000 0.442 531 K N 5.772 125.949 120.400 -0.371 0.000 2.578 531 K HA 0.344 4.664 4.320 0.000 0.000 0.250 531 K C -1.238 175.176 176.600 -0.310 0.000 0.955 531 K CA -0.491 55.646 56.287 -0.250 0.000 0.825 531 K CB 1.244 33.665 32.500 -0.130 0.000 1.151 531 K HN 0.774 nan 8.250 nan 0.000 0.432 532 E N 2.611 122.657 120.200 -0.257 0.000 2.331 532 E HA 0.073 4.423 4.350 0.000 0.000 0.272 532 E C -0.431 176.138 176.600 -0.053 0.000 1.036 532 E CA -0.539 55.786 56.400 -0.124 0.000 0.864 532 E CB 1.331 31.004 29.700 -0.045 0.000 1.035 532 E HN 0.280 nan 8.360 nan 0.000 0.408 533 K N 0.000 120.392 120.400 -0.013 0.000 2.780 533 K HA 0.000 4.320 4.320 0.000 0.000 0.191 533 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 533 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 533 K HN 0.000 nan 8.250 nan 0.000 0.543