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 1bma_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY RSGSSWAHTc GGTLIRQNWV MTAAHcVDRE DATA SEQUENCE LTFRVVVGEH NLNQNNGTEQ YVGVQKIVVH PYWNTDDVAA GYDIALLRLA DATA SEQUENCE QSVTLNSYVQ LGVLPRAGTI LANNSPcYIT GWGLTRTNGQ LAQTLQQAYL DATA SEQUENCE PTVDYAIcSS SSYWGSTVKN SMVcAGGDGV RSGcQGDSGG PLHcLVNGQY DATA SEQUENCE AVHGVTSFVS RLGcNVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.124 176.094 0.050 0.000 1.182 16 V CA 0.000 62.330 62.300 0.049 0.000 1.235 16 V CB 0.000 31.839 31.823 0.027 0.000 1.184 17 V N 3.345 123.290 119.914 0.052 0.000 2.546 17 V HA 0.699 4.818 4.120 -0.000 0.000 0.284 17 V C 1.333 177.457 176.094 0.049 0.000 1.050 17 V CA 0.965 63.294 62.300 0.048 0.000 0.981 17 V CB 1.155 33.004 31.823 0.045 0.000 0.990 17 V HN 1.647 nan 8.190 nan 0.000 0.474 18 G N 3.338 112.167 108.800 0.048 0.000 2.160 18 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.251 18 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.251 18 G C 0.444 175.383 174.900 0.065 0.000 1.008 18 G CA 0.074 45.206 45.100 0.053 0.000 0.724 18 G HN 1.326 nan 8.290 nan 0.000 0.514 19 G N -1.142 107.695 108.800 0.062 0.000 2.535 19 G HA2 0.897 4.856 3.960 -0.000 0.000 0.303 19 G HA3 0.897 4.856 3.960 -0.000 0.000 0.303 19 G C 0.182 175.126 174.900 0.072 0.000 1.237 19 G CA 0.560 45.704 45.100 0.074 0.000 0.986 19 G HN 1.336 nan 8.290 nan 0.000 0.494 20 T N -2.644 111.960 114.554 0.084 0.000 2.901 20 T HA 0.558 4.908 4.350 -0.000 0.000 0.293 20 T C -0.521 174.221 174.700 0.069 0.000 1.084 20 T CA -0.763 61.383 62.100 0.077 0.000 1.008 20 T CB 2.276 71.199 68.868 0.090 0.000 1.170 20 T HN 0.558 nan 8.240 nan 0.000 0.509 21 E N 0.428 120.667 120.200 0.064 0.000 2.360 21 E HA 0.480 4.829 4.350 -0.000 0.000 0.269 21 E C 0.016 176.676 176.600 0.100 0.000 1.022 21 E CA -0.722 55.719 56.400 0.069 0.000 0.887 21 E CB 0.664 30.409 29.700 0.076 0.000 0.990 21 E HN 0.858 nan 8.360 nan 0.000 0.426 22 A N 4.427 127.325 122.820 0.130 0.000 2.322 22 A HA 0.156 4.476 4.320 -0.000 0.000 0.269 22 A C 0.031 177.696 177.584 0.135 0.000 1.094 22 A CA -0.412 51.724 52.037 0.165 0.000 0.807 22 A CB 0.608 19.766 19.000 0.263 0.000 1.047 22 A HN 0.761 nan 8.150 nan 0.000 0.487 23 Q N 0.173 119.967 119.800 -0.010 0.000 2.454 23 Q HA 0.092 4.432 4.340 -0.000 0.000 0.247 23 Q C 0.930 176.824 176.000 -0.177 0.000 1.028 23 Q CA -0.216 55.526 55.803 -0.101 0.000 0.910 23 Q CB 0.711 29.357 28.738 -0.154 0.000 1.276 23 Q HN 0.758 nan 8.270 nan 0.000 0.489 24 R N 1.141 121.464 120.500 -0.295 0.000 2.096 24 R HA -0.187 4.153 4.340 -0.000 0.000 0.240 24 R C 1.142 177.418 176.300 -0.041 0.000 1.139 24 R CA 1.868 57.790 56.100 -0.295 0.000 0.952 24 R CB -0.157 30.053 30.300 -0.150 0.000 0.854 24 R HN 0.651 nan 8.270 nan 0.000 0.436 25 N N -0.736 117.916 118.700 -0.081 0.000 2.273 25 N HA 0.063 4.803 4.740 -0.000 0.000 0.231 25 N C 0.525 175.882 175.510 -0.256 0.000 1.134 25 N CA 0.020 52.995 53.050 -0.125 0.000 0.856 25 N CB 0.736 39.075 38.487 -0.245 0.000 1.068 25 N HN -0.127 nan 8.380 nan 0.000 0.510 26 S N -0.405 115.084 115.700 -0.353 0.000 2.368 26 S HA 0.030 4.499 4.470 -0.000 0.000 0.224 26 S C -0.365 173.666 174.600 -0.949 0.000 1.029 26 S CA 0.774 58.519 58.200 -0.758 0.000 0.988 26 S CB -0.123 62.533 63.200 -0.907 0.000 0.838 26 S HN 0.624 nan 8.310 nan 0.000 0.462 27 W N 1.567 122.760 121.300 -0.178 0.000 2.104 27 W HA 0.374 5.033 4.660 -0.000 0.000 0.291 27 W C -2.271 174.217 176.519 -0.052 0.000 0.936 27 W CA -1.385 55.838 57.345 -0.202 0.000 1.856 27 W CB 0.754 30.055 29.460 -0.264 0.000 2.036 27 W HN 0.093 nan 8.180 nan 0.000 0.393 28 P HA -0.081 nan 4.420 nan 0.000 0.245 28 P C 1.293 178.680 177.300 0.144 0.000 1.212 28 P CA 1.045 64.213 63.100 0.113 0.000 0.774 28 P CB 0.409 32.123 31.700 0.025 0.000 0.999 29 S N -1.955 113.852 115.700 0.179 0.000 2.548 29 S HA 0.021 4.491 4.470 -0.000 0.000 0.215 29 S C 1.077 175.797 174.600 0.201 0.000 0.976 29 S CA -0.274 58.032 58.200 0.178 0.000 0.908 29 S CB -0.675 62.637 63.200 0.186 0.000 0.781 29 S HN 0.032 nan 8.310 nan 0.000 0.519 30 Q N 1.974 121.919 119.800 0.242 0.000 2.300 30 Q HA 0.441 4.781 4.340 -0.000 0.000 0.280 30 Q C -0.385 175.782 176.000 0.279 0.000 1.033 30 Q CA -0.081 55.868 55.803 0.243 0.000 0.903 30 Q CB 0.276 29.138 28.738 0.207 0.000 1.195 30 Q HN 0.632 nan 8.270 nan 0.000 0.386 31 I N -0.179 120.560 120.570 0.281 0.000 2.957 31 I HA 0.686 4.856 4.170 -0.000 0.000 0.310 31 I C -0.755 175.575 176.117 0.355 0.000 1.063 31 I CA -0.785 60.672 61.300 0.263 0.000 1.033 31 I CB 2.379 40.458 38.000 0.132 0.000 1.230 31 I HN 0.444 nan 8.210 nan 0.000 0.447 32 S N 3.639 119.452 115.700 0.188 0.000 2.437 32 S HA 0.707 5.177 4.470 -0.000 0.000 0.305 32 S C -0.910 173.720 174.600 0.050 0.000 1.109 32 S CA -0.566 57.703 58.200 0.115 0.000 1.099 32 S CB 0.669 63.729 63.200 -0.233 0.000 1.004 32 S HN 0.756 nan 8.310 nan 0.000 0.475 33 L N 5.497 126.731 121.223 0.018 0.000 2.282 33 L HA 0.577 4.917 4.340 -0.000 0.000 0.288 33 L C -0.551 176.361 176.870 0.070 0.000 1.033 33 L CA 0.333 55.182 54.840 0.015 0.000 0.807 33 L CB 1.215 43.239 42.059 -0.059 0.000 1.209 33 L HN 0.758 nan 8.230 nan 0.000 0.423 34 Q N 4.150 124.080 119.800 0.217 0.000 2.394 34 Q HA 0.464 4.804 4.340 -0.000 0.000 0.273 34 Q C -1.698 174.672 176.000 0.616 0.000 1.089 34 Q CA -0.778 55.220 55.803 0.326 0.000 0.812 34 Q CB 2.651 31.512 28.738 0.206 0.000 1.353 34 Q HN 0.653 nan 8.270 nan 0.000 0.438 35 Y N -1.808 118.732 120.300 0.400 0.000 2.549 35 Y HA 0.626 5.175 4.550 -0.001 0.000 0.339 35 Y C -0.668 175.267 175.900 0.059 0.000 1.053 35 Y CA -1.521 56.718 58.100 0.231 0.000 1.105 35 Y CB 1.039 39.450 38.460 -0.082 0.000 1.258 35 Y HN 0.492 nan 8.280 nan 0.000 0.478 36 R N 1.580 121.818 120.500 -0.437 0.000 2.347 36 R HA 0.414 4.754 4.340 -0.000 0.000 0.304 36 R C -0.798 175.178 176.300 -0.540 0.000 1.072 36 R CA -0.036 55.453 56.100 -1.018 0.000 0.980 36 R CB 0.559 30.106 30.300 -1.254 0.000 0.986 36 R HN 0.808 nan 8.270 nan 0.000 0.448 37 S N 3.318 118.674 115.700 -0.574 0.000 2.653 37 S HA 0.444 4.914 4.470 -0.000 0.000 0.272 37 S C 0.450 174.879 174.600 -0.284 0.000 1.221 37 S CA 0.319 58.308 58.200 -0.352 0.000 1.149 37 S CB 0.727 63.661 63.200 -0.443 0.000 1.029 37 S HN 1.022 nan 8.310 nan 0.000 0.481 38 G N 4.170 112.837 108.800 -0.222 0.000 2.675 38 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.312 38 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.312 38 G C 1.164 175.928 174.900 -0.226 0.000 1.186 38 G CA 0.908 45.901 45.100 -0.179 0.000 0.965 38 G HN 1.579 nan 8.290 nan 0.000 0.548 39 S N 0.105 115.689 115.700 -0.193 0.000 2.503 39 S HA 0.506 4.976 4.470 -0.000 0.000 0.215 39 S C 1.249 175.718 174.600 -0.218 0.000 1.003 39 S CA 1.199 59.291 58.200 -0.179 0.000 0.910 39 S CB 0.138 63.273 63.200 -0.108 0.000 0.790 39 S HN 1.927 nan 8.310 nan 0.000 0.514 40 S N -0.390 115.157 115.700 -0.255 0.000 2.776 40 S HA 0.771 5.240 4.470 -0.000 0.000 0.306 40 S C -1.409 172.932 174.600 -0.432 0.000 1.114 40 S CA -1.035 57.037 58.200 -0.213 0.000 0.973 40 S CB 0.214 63.356 63.200 -0.098 0.000 1.250 40 S HN 0.489 nan 8.310 nan 0.000 0.549 41 W N -0.237 120.963 121.300 -0.167 0.000 2.739 41 W HA 0.726 5.386 4.660 -0.000 0.000 0.331 41 W C -0.359 176.018 176.519 -0.236 0.000 1.049 41 W CA -0.587 56.632 57.345 -0.209 0.000 1.234 41 W CB 2.028 31.410 29.460 -0.129 0.000 1.404 41 W HN 0.952 nan 8.180 nan 0.000 0.477 42 A N 1.828 124.547 122.820 -0.168 0.000 2.350 42 A HA 0.507 4.827 4.320 -0.000 0.000 0.324 42 A C -1.327 176.266 177.584 0.014 0.000 1.118 42 A CA -0.805 51.136 52.037 -0.159 0.000 0.783 42 A CB 0.567 19.347 19.000 -0.367 0.000 1.236 42 A HN 0.756 nan 8.150 nan 0.000 0.457 43 H N 0.956 120.039 119.070 0.022 0.000 2.886 43 H HA 0.347 4.903 4.556 -0.001 0.000 0.329 43 H C 0.914 176.372 175.328 0.217 0.000 1.044 43 H CA 1.587 57.679 56.048 0.075 0.000 1.456 43 H CB 1.140 30.878 29.762 -0.040 0.000 1.464 43 H HN 0.566 nan 8.280 nan 0.000 0.573 44 T N 3.035 117.487 114.554 -0.169 0.000 2.964 44 T HA 0.247 4.596 4.350 -0.000 0.000 0.249 44 T C -0.401 174.175 174.700 -0.206 0.000 1.000 44 T CA 0.434 62.531 62.100 -0.006 0.000 0.992 44 T CB 0.155 69.181 68.868 0.264 0.000 1.087 44 T HN 0.616 nan 8.240 nan 0.000 0.489 45 c N -0.012 118.313 118.600 -0.458 0.000 3.311 45 c HA 0.771 5.341 4.570 -0.000 0.000 0.325 45 c C 0.739 174.801 174.090 -0.046 0.000 1.352 45 c CA -1.089 55.136 56.329 -0.173 0.000 1.308 45 c CB 1.248 43.682 42.510 -0.126 0.000 1.619 45 c HN 0.542 nan 8.230 nan 0.000 0.469 46 G N -0.091 108.797 108.800 0.147 0.000 2.557 46 G HA2 0.813 4.773 3.960 -0.000 0.000 0.302 46 G HA3 0.813 4.773 3.960 -0.000 0.000 0.302 46 G C -0.202 174.760 174.900 0.103 0.000 1.311 46 G CA 0.223 45.471 45.100 0.247 0.000 1.030 46 G HN 1.421 nan 8.290 nan 0.000 0.509 47 G N -2.366 106.508 108.800 0.123 0.000 2.548 47 G HA2 0.537 4.497 3.960 -0.000 0.000 0.301 47 G HA3 0.537 4.497 3.960 -0.000 0.000 0.301 47 G C -1.434 173.521 174.900 0.091 0.000 1.349 47 G CA -0.357 44.782 45.100 0.065 0.000 0.792 47 G HN 0.711 nan 8.290 nan 0.000 0.481 48 T N 0.668 115.267 114.554 0.075 0.000 2.841 48 T HA 0.455 4.805 4.350 -0.000 0.000 0.285 48 T C -0.588 174.170 174.700 0.098 0.000 0.991 48 T CA -0.343 61.812 62.100 0.093 0.000 0.966 48 T CB 1.664 70.575 68.868 0.071 0.000 0.962 48 T HN 0.579 nan 8.240 nan 0.000 0.438 49 L N 5.676 126.965 121.223 0.109 0.000 2.433 49 L HA 0.372 4.711 4.340 -0.000 0.000 0.275 49 L C 0.915 177.847 176.870 0.104 0.000 1.128 49 L CA 0.342 55.243 54.840 0.103 0.000 0.875 49 L CB -0.168 41.948 42.059 0.096 0.000 1.171 49 L HN 0.780 nan 8.230 nan 0.000 0.463 50 I N 0.714 121.352 120.570 0.114 0.000 4.139 50 I HA 0.396 4.565 4.170 -0.000 0.000 0.320 50 I C 0.446 176.622 176.117 0.098 0.000 1.290 50 I CA -0.199 61.157 61.300 0.094 0.000 1.253 50 I CB 0.035 38.077 38.000 0.071 0.000 1.122 50 I HN 0.402 nan 8.210 nan 0.000 0.421 51 R N 1.106 121.695 120.500 0.148 0.000 2.855 51 R HA 0.394 4.734 4.340 -0.000 0.000 0.266 51 R C 0.253 176.631 176.300 0.130 0.000 1.034 51 R CA -0.622 55.571 56.100 0.154 0.000 0.944 51 R CB 0.916 31.374 30.300 0.263 0.000 1.219 51 R HN 0.059 nan 8.270 nan 0.000 0.474 52 Q N 0.514 120.371 119.800 0.096 0.000 2.297 52 Q HA -0.149 4.191 4.340 -0.000 0.000 0.208 52 Q C 0.462 176.478 176.000 0.027 0.000 0.981 52 Q CA 1.892 57.728 55.803 0.055 0.000 0.876 52 Q CB 0.040 28.802 28.738 0.040 0.000 0.921 52 Q HN 0.590 nan 8.270 nan 0.000 0.446 53 N N -2.609 116.108 118.700 0.028 0.000 2.241 53 N HA 0.132 4.871 4.740 -0.000 0.000 0.238 53 N C -1.062 174.297 175.510 -0.252 0.000 1.244 53 N CA -0.438 52.543 53.050 -0.115 0.000 0.880 53 N CB 0.510 38.894 38.487 -0.172 0.000 1.179 53 N HN -0.000 nan 8.380 nan 0.000 0.513 54 W N 0.983 122.276 121.300 -0.013 0.000 2.883 54 W HA 0.595 5.254 4.660 -0.001 0.000 0.335 54 W C -0.966 175.546 176.519 -0.012 0.000 1.083 54 W CA -0.727 56.606 57.345 -0.021 0.000 1.233 54 W CB 1.931 31.369 29.460 -0.036 0.000 1.412 54 W HN -0.307 nan 8.180 nan 0.000 0.490 55 V N 4.723 124.770 119.914 0.222 0.000 2.604 55 V HA 0.460 4.579 4.120 -0.000 0.000 0.305 55 V C -0.256 175.921 176.094 0.138 0.000 1.043 55 V CA -1.137 61.244 62.300 0.135 0.000 0.888 55 V CB 1.863 33.720 31.823 0.058 0.000 0.995 55 V HN 0.590 nan 8.190 nan 0.000 0.429 56 M N 4.341 123.999 119.600 0.097 0.000 2.238 56 M HA 0.626 5.106 4.480 -0.000 0.000 0.350 56 M C -0.407 175.903 176.300 0.018 0.000 1.138 56 M CA 0.377 55.719 55.300 0.071 0.000 1.040 56 M CB 1.541 34.181 32.600 0.067 0.000 1.639 56 M HN 0.811 nan 8.290 nan 0.000 0.451 57 T N 2.562 117.098 114.554 -0.030 0.000 2.647 57 T HA 0.792 5.141 4.350 -0.000 0.000 0.295 57 T C -1.536 173.054 174.700 -0.183 0.000 1.126 57 T CA -0.436 61.603 62.100 -0.101 0.000 1.040 57 T CB 1.431 70.219 68.868 -0.134 0.000 1.472 57 T HN 0.820 nan 8.240 nan 0.000 0.500 58 A N 0.519 123.164 122.820 -0.293 0.000 2.327 58 A HA 0.716 5.036 4.320 -0.000 0.000 0.283 58 A C 1.499 178.753 177.584 -0.550 0.000 1.127 58 A CA 0.264 52.038 52.037 -0.438 0.000 0.810 58 A CB 0.246 18.896 19.000 -0.584 0.000 1.066 58 A HN 1.183 nan 8.150 nan 0.000 0.492 59 A N 1.115 123.516 122.820 -0.699 0.000 1.972 59 A HA -0.169 4.150 4.320 -0.000 0.000 0.219 59 A C 1.774 178.912 177.584 -0.744 0.000 1.169 59 A CA 1.815 53.350 52.037 -0.837 0.000 0.635 59 A CB -1.054 17.093 19.000 -1.421 0.000 0.810 59 A HN 1.086 nan 8.150 nan 0.000 0.446 60 H N -1.948 116.697 119.070 -0.708 0.000 2.521 60 H HA -0.075 4.481 4.556 -0.000 0.000 0.286 60 H C 1.800 177.079 175.328 -0.081 0.000 1.034 60 H CA 1.297 57.248 56.048 -0.162 0.000 1.278 60 H CB -0.739 29.042 29.762 0.030 0.000 1.386 60 H HN 0.430 nan 8.280 nan 0.000 0.567 61 c N 1.479 119.826 118.600 -0.420 0.000 2.446 61 c HA -0.016 4.554 4.570 -0.000 0.000 0.279 61 c C 2.397 176.380 174.090 -0.178 0.000 1.366 61 c CA 0.826 56.996 56.329 -0.265 0.000 1.763 61 c CB -0.598 41.694 42.510 -0.363 0.000 1.929 61 c HN 0.682 nan 8.230 nan 0.000 0.509 62 V N -3.114 116.689 119.914 -0.186 0.000 3.085 62 V HA 0.263 4.382 4.120 -0.000 0.000 0.345 62 V C 0.945 177.105 176.094 0.110 0.000 1.397 62 V CA 0.398 62.640 62.300 -0.097 0.000 1.165 62 V CB -0.545 31.135 31.823 -0.238 0.000 1.153 62 V HN 0.186 nan 8.190 nan 0.000 0.495 63 D N 1.175 121.658 120.400 0.139 0.000 2.144 63 D HA -0.038 4.602 4.640 -0.000 0.000 0.199 63 D C 1.154 177.556 176.300 0.169 0.000 0.984 63 D CA 1.069 55.188 54.000 0.200 0.000 0.834 63 D CB 0.116 41.069 40.800 0.253 0.000 0.955 63 D HN 0.305 nan 8.370 nan 0.000 0.465 64 R N 1.445 122.040 120.500 0.160 0.000 2.390 64 R HA 0.184 4.524 4.340 -0.000 0.000 0.291 64 R C 0.071 176.446 176.300 0.125 0.000 1.070 64 R CA -0.059 56.100 56.100 0.099 0.000 1.014 64 R CB 0.409 30.718 30.300 0.015 0.000 1.007 64 R HN 0.156 nan 8.270 nan 0.000 0.466 65 E N 4.069 124.305 120.200 0.060 0.000 1.802 65 E HA 0.140 4.490 4.350 -0.000 0.000 0.265 65 E C -0.190 176.366 176.600 -0.073 0.000 1.168 65 E CA 0.034 56.461 56.400 0.045 0.000 1.033 65 E CB 0.223 29.949 29.700 0.043 0.000 1.095 65 E HN 0.236 nan 8.360 nan 0.000 0.436 66 L N 0.592 121.668 121.223 -0.245 0.000 2.286 66 L HA 0.434 4.773 4.340 -0.000 0.000 0.265 66 L C 0.448 176.992 176.870 -0.543 0.000 1.012 66 L CA -1.059 53.500 54.840 -0.467 0.000 0.818 66 L CB 1.773 43.379 42.059 -0.756 0.000 1.337 66 L HN 0.086 nan 8.230 nan 0.000 0.438 67 T N 1.171 115.504 114.554 -0.368 0.000 2.749 67 T HA 0.484 4.834 4.350 -0.000 0.000 0.295 67 T C -0.737 173.920 174.700 -0.071 0.000 0.936 67 T CA 0.069 62.076 62.100 -0.154 0.000 1.060 67 T CB -0.167 68.661 68.868 -0.067 0.000 0.904 67 T HN 0.082 nan 8.240 nan 0.000 0.500 68 F N 2.962 123.083 119.950 0.285 0.000 2.522 68 F HA 0.668 5.195 4.527 -0.001 0.000 0.324 68 F C 0.678 176.607 175.800 0.215 0.000 1.077 68 F CA -1.243 56.933 58.000 0.294 0.000 0.944 68 F CB 1.660 40.753 39.000 0.154 0.000 1.175 68 F HN 0.456 nan 8.300 nan 0.000 0.468 69 R N 0.363 121.048 120.500 0.309 0.000 2.836 69 R HA 0.930 5.270 4.340 -0.000 0.000 0.269 69 R C -2.368 173.927 176.300 -0.009 0.000 1.010 69 R CA -0.954 55.130 56.100 -0.027 0.000 0.930 69 R CB 1.830 31.812 30.300 -0.529 0.000 1.218 69 R HN 0.432 nan 8.270 nan 0.000 0.473 70 V N 1.698 121.581 119.914 -0.050 0.000 2.555 70 V HA 0.456 4.576 4.120 -0.000 0.000 0.302 70 V C -0.845 175.203 176.094 -0.078 0.000 1.038 70 V CA -0.729 61.548 62.300 -0.037 0.000 0.887 70 V CB 2.120 33.928 31.823 -0.024 0.000 0.991 70 V HN 0.581 nan 8.190 nan 0.000 0.434 71 V N 5.814 125.677 119.914 -0.084 0.000 2.378 71 V HA 0.526 4.646 4.120 -0.000 0.000 0.288 71 V C -0.104 175.924 176.094 -0.110 0.000 1.016 71 V CA -0.617 61.575 62.300 -0.180 0.000 0.840 71 V CB 1.688 33.386 31.823 -0.207 0.000 0.994 71 V HN 0.721 nan 8.190 nan 0.000 0.431 72 V N 1.649 121.485 119.914 -0.130 0.000 2.834 72 V HA 0.994 5.114 4.120 -0.000 0.000 0.313 72 V C 0.995 177.063 176.094 -0.043 0.000 1.060 72 V CA 0.085 62.370 62.300 -0.025 0.000 0.989 72 V CB 1.133 32.955 31.823 -0.002 0.000 1.041 72 V HN 1.540 nan 8.190 nan 0.000 0.459 73 G N 1.080 109.919 108.800 0.065 0.000 2.198 73 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.260 73 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.260 73 G C -0.088 174.843 174.900 0.052 0.000 1.025 73 G CA 0.605 45.749 45.100 0.074 0.000 0.769 73 G HN 1.364 nan 8.290 nan 0.000 0.507 74 E N -0.967 119.323 120.200 0.150 0.000 2.216 74 E HA 0.677 5.027 4.350 -0.000 0.000 0.279 74 E C 0.712 177.600 176.600 0.480 0.000 0.997 74 E CA -0.735 55.783 56.400 0.196 0.000 0.817 74 E CB 0.935 30.666 29.700 0.052 0.000 1.096 74 E HN 0.399 nan 8.360 nan 0.000 0.393 75 H N 2.608 121.846 119.070 0.279 0.000 2.067 75 H HA 0.325 4.881 4.556 -0.000 0.000 0.220 75 H C -0.446 175.112 175.328 0.383 0.000 0.883 75 H CA 0.054 56.308 56.048 0.343 0.000 1.042 75 H CB 0.439 30.298 29.762 0.162 0.000 1.305 75 H HN 0.411 nan 8.280 nan 0.000 0.430 76 N N 1.530 120.306 118.700 0.126 0.000 2.437 76 N HA 0.077 4.817 4.740 -0.000 0.000 0.259 76 N C 0.730 176.248 175.510 0.014 0.000 0.983 76 N CA -0.028 53.051 53.050 0.048 0.000 0.937 76 N CB 1.086 39.607 38.487 0.056 0.000 1.122 76 N HN 0.413 nan 8.380 nan 0.000 0.499 77 L N 3.300 124.481 121.223 -0.070 0.000 2.191 77 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 77 L C 0.955 177.783 176.870 -0.069 0.000 1.103 77 L CA 1.250 55.980 54.840 -0.182 0.000 0.769 77 L CB -0.145 41.734 42.059 -0.299 0.000 0.908 77 L HN 0.567 nan 8.230 nan 0.000 0.438 78 N N -1.641 117.044 118.700 -0.025 0.000 2.236 78 N HA 0.074 4.813 4.740 -0.000 0.000 0.196 78 N C -0.195 175.322 175.510 0.012 0.000 1.114 78 N CA -0.039 53.008 53.050 -0.003 0.000 0.859 78 N CB 0.531 39.020 38.487 0.003 0.000 0.982 78 N HN 0.318 nan 8.380 nan 0.000 0.493 79 Q N 0.245 120.058 119.800 0.021 0.000 2.394 79 Q HA 0.277 4.617 4.340 -0.000 0.000 0.273 79 Q C -1.257 174.765 176.000 0.037 0.000 1.089 79 Q CA -0.961 54.860 55.803 0.030 0.000 0.812 79 Q CB 1.841 30.601 28.738 0.037 0.000 1.353 79 Q HN 0.054 nan 8.270 nan 0.000 0.438 80 N N 0.673 119.394 118.700 0.035 0.000 2.497 80 N HA 0.016 4.756 4.740 -0.000 0.000 0.268 80 N C -0.304 175.220 175.510 0.023 0.000 1.171 80 N CA 0.587 53.660 53.050 0.038 0.000 0.948 80 N CB 0.561 39.068 38.487 0.034 0.000 1.069 80 N HN 0.528 nan 8.380 nan 0.000 0.460 81 N N 1.847 120.552 118.700 0.009 0.000 2.282 81 N HA 0.190 4.930 4.740 -0.000 0.000 0.185 81 N C 0.675 176.137 175.510 -0.080 0.000 1.099 81 N CA 0.371 53.409 53.050 -0.020 0.000 0.878 81 N CB 0.520 39.002 38.487 -0.008 0.000 0.993 81 N HN 0.747 nan 8.380 nan 0.000 0.481 82 G N 0.504 109.265 108.800 -0.065 0.000 2.148 82 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.254 82 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.254 82 G C 0.846 175.655 174.900 -0.151 0.000 0.981 82 G CA 1.147 46.200 45.100 -0.080 0.000 0.670 82 G HN 0.472 nan 8.290 nan 0.000 0.528 83 T N -2.750 111.677 114.554 -0.212 0.000 3.058 83 T HA 0.468 4.818 4.350 -0.000 0.000 0.278 83 T C 0.351 174.933 174.700 -0.197 0.000 0.974 83 T CA 0.552 62.471 62.100 -0.302 0.000 0.893 83 T CB 0.834 69.304 68.868 -0.664 0.000 1.138 83 T HN 0.300 nan 8.240 nan 0.000 0.529 84 E N 2.036 122.120 120.200 -0.194 0.000 2.331 84 E HA 0.514 4.864 4.350 -0.000 0.000 0.272 84 E C -0.394 175.969 176.600 -0.395 0.000 1.036 84 E CA -0.090 56.104 56.400 -0.342 0.000 0.864 84 E CB 0.755 30.145 29.700 -0.517 0.000 1.035 84 E HN 0.452 nan 8.360 nan 0.000 0.408 85 Q N 1.705 121.240 119.800 -0.441 0.000 2.340 85 Q HA 0.422 4.762 4.340 -0.000 0.000 0.268 85 Q C -1.279 174.440 176.000 -0.468 0.000 1.031 85 Q CA -0.742 54.871 55.803 -0.318 0.000 0.804 85 Q CB 1.593 30.251 28.738 -0.134 0.000 1.286 85 Q HN 0.516 nan 8.270 nan 0.000 0.448 86 Y N 0.754 120.999 120.300 -0.092 0.000 2.328 86 Y HA 0.589 5.139 4.550 -0.000 0.000 0.336 86 Y C -0.379 175.441 175.900 -0.134 0.000 0.960 86 Y CA -0.865 57.145 58.100 -0.150 0.000 1.134 86 Y CB 1.712 40.053 38.460 -0.199 0.000 1.166 86 Y HN 0.351 nan 8.280 nan 0.000 0.464 87 V N 2.654 122.559 119.914 -0.015 0.000 2.925 87 V HA 0.879 4.998 4.120 -0.000 0.000 0.311 87 V C -0.076 175.992 176.094 -0.044 0.000 1.104 87 V CA -0.600 61.683 62.300 -0.029 0.000 0.954 87 V CB 1.995 33.796 31.823 -0.037 0.000 1.022 87 V HN 0.860 nan 8.190 nan 0.000 0.427 88 G N 3.548 112.333 108.800 -0.025 0.000 2.503 88 G HA2 0.491 4.450 3.960 -0.000 0.000 0.257 88 G HA3 0.491 4.450 3.960 -0.000 0.000 0.257 88 G C -0.619 174.282 174.900 0.002 0.000 1.214 88 G CA -0.362 44.741 45.100 0.006 0.000 0.839 88 G HN 0.909 nan 8.290 nan 0.000 0.559 89 V N 1.565 121.507 119.914 0.048 0.000 2.385 89 V HA 0.136 4.255 4.120 -0.000 0.000 0.269 89 V C 1.185 177.288 176.094 0.016 0.000 1.043 89 V CA -0.072 62.242 62.300 0.023 0.000 0.906 89 V CB 1.182 33.059 31.823 0.090 0.000 0.995 89 V HN 1.003 nan 8.190 nan 0.000 0.467 90 Q N 4.448 124.216 119.800 -0.052 0.000 2.250 90 Q HA 0.141 4.481 4.340 -0.000 0.000 0.200 90 Q C 0.728 176.702 176.000 -0.044 0.000 0.941 90 Q CA 0.824 56.598 55.803 -0.050 0.000 0.872 90 Q CB 0.492 29.174 28.738 -0.094 0.000 0.965 90 Q HN 0.673 nan 8.270 nan 0.000 0.480 91 K N 0.350 120.704 120.400 -0.076 0.000 2.543 91 K HA 0.393 4.713 4.320 -0.000 0.000 0.255 91 K C -1.795 174.805 176.600 0.000 0.000 0.934 91 K CA -0.484 55.785 56.287 -0.030 0.000 0.810 91 K CB 1.531 33.999 32.500 -0.053 0.000 1.315 91 K HN 0.069 nan 8.250 nan 0.000 0.433 92 I N 4.023 124.629 120.570 0.060 0.000 2.389 92 I HA 0.299 4.469 4.170 -0.000 0.000 0.288 92 I C -0.779 175.416 176.117 0.129 0.000 0.999 92 I CA -1.143 60.206 61.300 0.081 0.000 1.129 92 I CB 2.002 40.043 38.000 0.068 0.000 1.288 92 I HN 0.233 nan 8.210 nan 0.000 0.444 93 V N 7.516 127.542 119.914 0.186 0.000 2.304 93 V HA 0.304 4.424 4.120 -0.000 0.000 0.278 93 V C 0.128 176.393 176.094 0.286 0.000 1.018 93 V CA -0.622 61.815 62.300 0.229 0.000 0.814 93 V CB 1.573 33.535 31.823 0.230 0.000 1.021 93 V HN 0.388 nan 8.190 nan 0.000 0.440 94 V N 3.769 123.814 119.914 0.218 0.000 2.644 94 V HA 0.283 4.403 4.120 -0.000 0.000 0.295 94 V C 0.635 176.830 176.094 0.168 0.000 1.053 94 V CA -0.702 61.695 62.300 0.161 0.000 0.987 94 V CB 1.375 33.267 31.823 0.116 0.000 1.006 94 V HN 0.816 nan 8.190 nan 0.000 0.472 95 H N 5.939 124.909 119.070 -0.166 0.000 3.094 95 H HA 0.008 4.564 4.556 -0.000 0.000 0.320 95 H C -1.663 173.569 175.328 -0.160 0.000 1.000 95 H CA -0.915 54.835 56.048 -0.496 0.000 1.413 95 H CB 1.474 30.848 29.762 -0.646 0.000 1.405 95 H HN 0.391 nan 8.280 nan 0.000 0.586 96 P HA -0.197 nan 4.420 nan 0.000 0.217 96 P C 0.502 177.801 177.300 -0.001 0.000 1.148 96 P CA 1.435 64.413 63.100 -0.202 0.000 0.834 96 P CB 0.001 31.450 31.700 -0.419 0.000 0.783 97 Y N -3.313 116.984 120.300 -0.004 0.000 2.466 97 Y HA 0.104 4.654 4.550 -0.000 0.000 0.272 97 Y C 1.070 176.909 175.900 -0.101 0.000 1.169 97 Y CA -1.504 56.438 58.100 -0.265 0.000 1.285 97 Y CB -1.185 36.662 38.460 -1.022 0.000 1.078 97 Y HN 0.109 nan 8.280 nan 0.000 0.523 98 W N 2.955 124.326 121.300 0.118 0.000 2.264 98 W HA 0.086 4.746 4.660 -0.000 0.000 0.331 98 W C -0.509 176.065 176.519 0.092 0.000 1.364 98 W CA 0.204 57.628 57.345 0.131 0.000 1.253 98 W CB 0.583 30.098 29.460 0.090 0.000 1.215 98 W HN 0.053 nan 8.180 nan 0.000 0.561 99 N N 3.957 122.182 118.700 -0.793 0.000 2.504 99 N HA 0.138 4.878 4.740 -0.000 0.000 0.280 99 N C 0.597 175.342 175.510 -1.274 0.000 1.052 99 N CA -0.276 52.304 53.050 -0.782 0.000 0.887 99 N CB 1.491 39.751 38.487 -0.379 0.000 1.323 99 N HN 0.364 nan 8.380 nan 0.000 0.509 100 T N 0.940 114.868 114.554 -1.044 0.000 2.737 100 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 100 T C 0.470 174.951 174.700 -0.364 0.000 1.040 100 T CA 1.397 63.149 62.100 -0.580 0.000 1.142 100 T CB -0.047 68.746 68.868 -0.124 0.000 0.861 100 T HN 0.525 nan 8.240 nan 0.000 0.456 101 D N 0.773 120.988 120.400 -0.308 0.000 2.363 101 D HA 0.033 4.672 4.640 -0.000 0.000 0.226 101 D C 0.419 176.588 176.300 -0.218 0.000 1.020 101 D CA 0.624 54.501 54.000 -0.204 0.000 0.892 101 D CB 0.057 40.767 40.800 -0.150 0.000 0.900 101 D HN 0.320 nan 8.370 nan 0.000 0.531 102 D N 0.315 120.529 120.400 -0.311 0.000 2.621 102 D HA 0.007 4.647 4.640 -0.000 0.000 0.274 102 D C 0.901 177.032 176.300 -0.281 0.000 1.215 102 D CA -0.355 53.494 54.000 -0.251 0.000 0.810 102 D CB 0.583 41.267 40.800 -0.193 0.000 1.248 102 D HN -0.253 nan 8.370 nan 0.000 0.517 103 V N 2.005 121.769 119.914 -0.250 0.000 2.594 103 V HA -0.137 3.983 4.120 -0.000 0.000 0.253 103 V C 2.015 178.035 176.094 -0.124 0.000 1.069 103 V CA 2.431 64.692 62.300 -0.066 0.000 1.082 103 V CB -0.191 31.617 31.823 -0.025 0.000 0.680 103 V HN 0.505 nan 8.190 nan 0.000 0.469 104 A N -0.587 122.071 122.820 -0.271 0.000 2.168 104 A HA 0.199 4.519 4.320 -0.000 0.000 0.215 104 A C 2.256 179.800 177.584 -0.068 0.000 1.152 104 A CA 1.326 53.229 52.037 -0.224 0.000 0.716 104 A CB -0.541 18.318 19.000 -0.236 0.000 0.794 104 A HN 0.767 nan 8.150 nan 0.000 0.465 105 A N -1.260 121.530 122.820 -0.050 0.000 2.119 105 A HA 0.436 4.756 4.320 -0.000 0.000 0.217 105 A C 1.606 179.174 177.584 -0.027 0.000 1.153 105 A CA 1.492 53.528 52.037 -0.002 0.000 0.692 105 A CB -0.838 18.182 19.000 0.034 0.000 0.799 105 A HN 2.008 nan 8.150 nan 0.000 0.458 106 G N -2.248 106.562 108.800 0.016 0.000 2.512 106 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.210 106 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.210 106 G C 0.136 175.078 174.900 0.070 0.000 1.295 106 G CA -0.075 44.974 45.100 -0.085 0.000 0.934 106 G HN 1.104 nan 8.290 nan 0.000 0.554 107 Y N -1.239 119.118 120.300 0.096 0.000 3.825 107 Y HA -0.149 4.400 4.550 -0.001 0.000 0.221 107 Y C 0.815 176.666 175.900 -0.082 0.000 1.195 107 Y CA 1.042 59.066 58.100 -0.127 0.000 1.699 107 Y CB -1.719 36.707 38.460 -0.057 0.000 1.531 107 Y HN 0.730 nan 8.280 nan 0.000 0.640 108 D N 1.594 121.961 120.400 -0.054 0.000 2.558 108 D HA 0.514 5.154 4.640 -0.000 0.000 0.221 108 D C -0.149 175.896 176.300 -0.425 0.000 1.143 108 D CA 0.235 54.036 54.000 -0.331 0.000 1.010 108 D CB -0.253 40.467 40.800 -0.134 0.000 1.068 108 D HN 0.457 nan 8.370 nan 0.000 0.511 109 I N 0.907 121.194 120.570 -0.471 0.000 2.787 109 I HA 0.642 4.812 4.170 -0.000 0.000 0.294 109 I C -1.986 173.989 176.117 -0.236 0.000 1.365 109 I CA -0.527 60.552 61.300 -0.368 0.000 1.029 109 I CB 1.738 39.435 38.000 -0.505 0.000 1.313 109 I HN 0.245 nan 8.210 nan 0.000 0.431 110 A N 7.204 129.981 122.820 -0.072 0.000 2.574 110 A HA 0.808 5.128 4.320 -0.000 0.000 0.297 110 A C -2.113 175.568 177.584 0.162 0.000 1.062 110 A CA -0.525 51.558 52.037 0.077 0.000 0.686 110 A CB 1.695 20.647 19.000 -0.080 0.000 1.285 110 A HN 0.606 nan 8.150 nan 0.000 0.403 111 L N 1.949 123.327 121.223 0.259 0.000 2.341 111 L HA 0.572 4.912 4.340 -0.000 0.000 0.278 111 L C -0.981 176.073 176.870 0.307 0.000 1.005 111 L CA -0.490 54.509 54.840 0.265 0.000 0.818 111 L CB 1.624 43.782 42.059 0.166 0.000 1.259 111 L HN 0.595 nan 8.230 nan 0.000 0.418 112 L N 3.873 125.237 121.223 0.235 0.000 2.305 112 L HA 0.542 4.881 4.340 -0.000 0.000 0.284 112 L C -0.000 176.778 176.870 -0.153 0.000 1.013 112 L CA -0.509 54.360 54.840 0.048 0.000 0.819 112 L CB 1.654 43.696 42.059 -0.027 0.000 1.227 112 L HN 0.590 nan 8.230 nan 0.000 0.417 113 R N 4.036 124.229 120.500 -0.511 0.000 2.234 113 R HA 0.498 4.837 4.340 -0.000 0.000 0.324 113 R C -0.748 175.262 176.300 -0.484 0.000 1.054 113 R CA -0.533 54.958 56.100 -1.014 0.000 0.912 113 R CB 0.698 30.245 30.300 -1.255 0.000 1.030 113 R HN 0.612 nan 8.270 nan 0.000 0.455 114 L N 3.610 124.584 121.223 -0.415 0.000 2.418 114 L HA 0.234 4.574 4.340 -0.000 0.000 0.265 114 L C 1.536 178.291 176.870 -0.192 0.000 1.143 114 L CA -0.313 54.394 54.840 -0.223 0.000 0.809 114 L CB 1.205 43.169 42.059 -0.159 0.000 1.124 114 L HN 0.798 nan 8.230 nan 0.000 0.456 115 A N 2.076 124.829 122.820 -0.112 0.000 2.015 115 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 115 A C 0.717 178.257 177.584 -0.073 0.000 1.163 115 A CA 1.214 53.203 52.037 -0.080 0.000 0.646 115 A CB -0.201 18.775 19.000 -0.041 0.000 0.806 115 A HN 0.853 nan 8.150 nan 0.000 0.448 116 Q N -2.405 117.353 119.800 -0.071 0.000 2.511 116 Q HA 0.618 4.958 4.340 -0.000 0.000 0.289 116 Q C -0.966 175.000 176.000 -0.057 0.000 1.021 116 Q CA -0.639 55.130 55.803 -0.057 0.000 0.785 116 Q CB 0.931 29.650 28.738 -0.032 0.000 1.472 116 Q HN -0.035 nan 8.270 nan 0.000 0.411 117 S N 1.070 116.746 115.700 -0.040 0.000 2.533 117 S HA 0.329 4.799 4.470 -0.000 0.000 0.282 117 S C 0.297 174.888 174.600 -0.015 0.000 1.304 117 S CA -0.464 57.721 58.200 -0.025 0.000 1.063 117 S CB 0.363 63.557 63.200 -0.010 0.000 0.881 117 S HN 0.538 nan 8.310 nan 0.000 0.493 118 V N 2.384 122.292 119.914 -0.010 0.000 3.083 118 V HA 0.503 4.622 4.120 -0.000 0.000 0.306 118 V C 0.440 176.538 176.094 0.007 0.000 1.077 118 V CA -0.659 61.639 62.300 -0.005 0.000 1.073 118 V CB 0.657 32.478 31.823 -0.004 0.000 1.081 118 V HN 0.675 nan 8.190 nan 0.000 0.474 119 T N 4.681 119.240 114.554 0.009 0.000 2.771 119 T HA 0.535 4.885 4.350 -0.000 0.000 0.291 119 T C -0.078 174.637 174.700 0.025 0.000 0.954 119 T CA -0.199 61.911 62.100 0.016 0.000 1.045 119 T CB 0.466 69.344 68.868 0.016 0.000 0.917 119 T HN 0.566 nan 8.240 nan 0.000 0.484 120 L N 4.733 125.970 121.223 0.024 0.000 2.350 120 L HA 0.540 4.880 4.340 -0.000 0.000 0.275 120 L C 0.467 177.350 176.870 0.021 0.000 1.099 120 L CA -0.635 54.220 54.840 0.025 0.000 0.808 120 L CB 0.644 42.714 42.059 0.020 0.000 1.149 120 L HN 0.802 nan 8.230 nan 0.000 0.442 121 N N -1.143 117.569 118.700 0.019 0.000 3.526 121 N HA 0.123 4.863 4.740 -0.000 0.000 0.328 121 N C 0.149 175.610 175.510 -0.083 0.000 1.601 121 N CA -0.244 52.803 53.050 -0.004 0.000 0.834 121 N CB 0.333 38.855 38.487 0.058 0.000 1.983 121 N HN 0.297 nan 8.380 nan 0.000 0.579 122 S N -2.059 113.499 115.700 -0.237 0.000 2.515 122 S HA -0.023 4.447 4.470 -0.000 0.000 0.231 122 S C 0.610 174.891 174.600 -0.532 0.000 0.987 122 S CA 0.614 58.559 58.200 -0.424 0.000 0.936 122 S CB -0.792 62.061 63.200 -0.579 0.000 0.766 122 S HN 0.533 nan 8.310 nan 0.000 0.528 123 Y N 0.941 121.228 120.300 -0.021 0.000 2.509 123 Y HA 0.437 4.987 4.550 -0.000 0.000 0.270 123 Y C 0.563 176.470 175.900 0.010 0.000 1.103 123 Y CA -0.467 57.626 58.100 -0.011 0.000 1.278 123 Y CB 0.408 38.862 38.460 -0.008 0.000 1.087 123 Y HN 0.095 nan 8.280 nan 0.000 0.542 124 V N 2.357 122.348 119.914 0.128 0.000 2.380 124 V HA 0.401 4.521 4.120 -0.000 0.000 0.286 124 V C -0.651 175.474 176.094 0.052 0.000 1.015 124 V CA -0.708 61.647 62.300 0.092 0.000 0.834 124 V CB 1.108 32.980 31.823 0.082 0.000 1.009 124 V HN 0.018 nan 8.190 nan 0.000 0.428 125 Q N 3.376 123.209 119.800 0.056 0.000 2.421 125 Q HA 0.619 4.959 4.340 -0.000 0.000 0.280 125 Q C -0.886 175.155 176.000 0.068 0.000 1.085 125 Q CA -0.741 55.089 55.803 0.045 0.000 0.807 125 Q CB 3.322 32.075 28.738 0.024 0.000 1.405 125 Q HN 0.586 nan 8.270 nan 0.000 0.419 126 L N 0.614 121.875 121.223 0.063 0.000 2.417 126 L HA 0.442 4.782 4.340 -0.000 0.000 0.268 126 L C 1.042 177.966 176.870 0.090 0.000 1.158 126 L CA -0.507 54.378 54.840 0.075 0.000 0.819 126 L CB 0.347 42.444 42.059 0.063 0.000 1.112 126 L HN 0.639 nan 8.230 nan 0.000 0.458 127 G N 1.692 110.555 108.800 0.105 0.000 2.432 127 G HA2 0.397 4.357 3.960 -0.000 0.000 0.257 127 G HA3 0.397 4.357 3.960 -0.000 0.000 0.257 127 G C -0.395 174.567 174.900 0.103 0.000 1.238 127 G CA -0.412 44.764 45.100 0.127 0.000 0.838 127 G HN 0.329 nan 8.290 nan 0.000 0.547 128 V N 3.443 123.430 119.914 0.122 0.000 2.406 128 V HA 0.220 4.340 4.120 -0.000 0.000 0.272 128 V C 0.584 176.721 176.094 0.071 0.000 1.043 128 V CA -0.362 61.995 62.300 0.094 0.000 0.915 128 V CB 0.885 32.778 31.823 0.117 0.000 0.988 128 V HN 0.480 nan 8.190 nan 0.000 0.466 129 L N 7.825 129.066 121.223 0.030 0.000 2.375 129 L HA 0.454 4.793 4.340 -0.000 0.000 0.271 129 L C -1.720 175.118 176.870 -0.053 0.000 1.107 129 L CA -1.628 53.203 54.840 -0.015 0.000 0.806 129 L CB 1.325 43.378 42.059 -0.010 0.000 1.146 129 L HN 0.457 nan 8.230 nan 0.000 0.447 130 P HA 0.131 nan 4.420 nan 0.000 0.272 130 P C -0.794 176.457 177.300 -0.081 0.000 1.230 130 P CA -0.569 62.423 63.100 -0.180 0.000 0.788 130 P CB 0.607 31.993 31.700 -0.523 0.000 0.949 131 R N 0.519 120.997 120.500 -0.036 0.000 2.594 131 R HA 0.346 4.685 4.340 -0.000 0.000 0.272 131 R C 0.353 176.639 176.300 -0.024 0.000 1.074 131 R CA -0.311 55.777 56.100 -0.019 0.000 1.105 131 R CB -0.179 30.120 30.300 -0.002 0.000 1.008 131 R HN 0.616 nan 8.270 nan 0.000 0.472 132 A N 0.883 123.692 122.820 -0.018 0.000 2.567 132 A HA 0.347 4.667 4.320 -0.000 0.000 0.240 132 A C 1.352 178.923 177.584 -0.022 0.000 1.053 132 A CA 0.956 52.981 52.037 -0.020 0.000 0.755 132 A CB -0.375 18.617 19.000 -0.014 0.000 0.978 132 A HN 0.902 nan 8.150 nan 0.000 0.507 133 G N 1.876 110.656 108.800 -0.032 0.000 2.217 133 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.246 133 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.246 133 G C 0.525 175.416 174.900 -0.014 0.000 0.990 133 G CA 0.456 45.537 45.100 -0.031 0.000 0.627 133 G HN 1.311 nan 8.290 nan 0.000 0.522 134 T N 2.765 117.321 114.554 0.004 0.000 2.831 134 T HA 0.424 4.774 4.350 -0.000 0.000 0.291 134 T C 0.451 175.186 174.700 0.059 0.000 0.981 134 T CA 0.498 62.623 62.100 0.042 0.000 1.174 134 T CB 0.816 69.736 68.868 0.085 0.000 0.929 134 T HN 0.276 nan 8.240 nan 0.000 0.532 135 I N 4.389 124.985 120.570 0.043 0.000 2.433 135 I HA 0.355 4.524 4.170 -0.000 0.000 0.292 135 I C 0.299 176.433 176.117 0.027 0.000 1.001 135 I CA -0.823 60.497 61.300 0.034 0.000 1.119 135 I CB 1.452 39.455 38.000 0.006 0.000 1.289 135 I HN 0.490 nan 8.210 nan 0.000 0.438 136 L N 4.484 125.712 121.223 0.009 0.000 2.395 136 L HA 0.512 4.852 4.340 -0.000 0.000 0.269 136 L C 0.950 177.802 176.870 -0.030 0.000 1.133 136 L CA -0.472 54.342 54.840 -0.042 0.000 0.812 136 L CB 0.960 42.948 42.059 -0.118 0.000 1.125 136 L HN 0.695 nan 8.230 nan 0.000 0.452 137 A N 2.165 124.964 122.820 -0.035 0.000 2.386 137 A HA 0.110 4.430 4.320 -0.000 0.000 0.246 137 A C 0.089 177.653 177.584 -0.033 0.000 1.089 137 A CA -0.317 51.705 52.037 -0.025 0.000 0.790 137 A CB -0.014 18.973 19.000 -0.022 0.000 1.042 137 A HN 0.794 nan 8.150 nan 0.000 0.497 138 N N 0.177 118.862 118.700 -0.025 0.000 2.407 138 N HA -0.016 4.723 4.740 -0.000 0.000 0.250 138 N C 0.406 175.896 175.510 -0.033 0.000 1.236 138 N CA 1.399 54.430 53.050 -0.031 0.000 0.879 138 N CB -0.152 38.318 38.487 -0.029 0.000 1.088 138 N HN 0.751 nan 8.380 nan 0.000 0.450 139 N N 0.215 118.889 118.700 -0.043 0.000 2.747 139 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 139 N C -1.292 174.187 175.510 -0.052 0.000 1.107 139 N CA 0.883 53.905 53.050 -0.046 0.000 0.707 139 N CB -0.945 37.533 38.487 -0.016 0.000 1.054 139 N HN 0.435 nan 8.380 nan 0.000 0.555 140 S N 0.979 116.634 115.700 -0.075 0.000 2.576 140 S HA 0.254 4.723 4.470 -0.000 0.000 0.276 140 S C -2.210 172.329 174.600 -0.102 0.000 1.339 140 S CA -0.660 57.493 58.200 -0.078 0.000 1.039 140 S CB 0.928 64.062 63.200 -0.111 0.000 0.902 140 S HN 0.177 nan 8.310 nan 0.000 0.516 141 P HA 0.295 nan 4.420 nan 0.000 0.276 141 P C -1.040 176.263 177.300 0.006 0.000 1.264 141 P CA -0.179 62.941 63.100 0.034 0.000 0.769 141 P CB -0.111 31.733 31.700 0.241 0.000 0.840 142 c N 4.178 122.664 118.600 -0.190 0.000 2.797 142 c HA 0.524 5.094 4.570 -0.000 0.000 0.306 142 c C -0.626 173.303 174.090 -0.269 0.000 1.207 142 c CA -0.483 55.789 56.329 -0.096 0.000 1.507 142 c CB 1.273 43.651 42.510 -0.220 0.000 2.028 142 c HN 0.496 nan 8.230 nan 0.000 0.475 143 Y N 1.320 121.630 120.300 0.016 0.000 2.377 143 Y HA 0.637 5.187 4.550 -0.000 0.000 0.339 143 Y C 0.232 176.018 175.900 -0.191 0.000 1.011 143 Y CA -0.483 57.574 58.100 -0.071 0.000 1.093 143 Y CB 1.196 39.547 38.460 -0.181 0.000 1.201 143 Y HN 0.637 nan 8.280 nan 0.000 0.455 144 I N 3.806 124.352 120.570 -0.039 0.000 2.428 144 I HA 0.475 4.645 4.170 -0.000 0.000 0.296 144 I C -0.419 175.637 176.117 -0.101 0.000 0.985 144 I CA -0.146 61.119 61.300 -0.059 0.000 1.260 144 I CB 0.867 38.910 38.000 0.072 0.000 1.389 144 I HN 0.771 nan 8.210 nan 0.000 0.484 145 T N 2.857 117.313 114.554 -0.162 0.000 2.893 145 T HA 0.939 5.289 4.350 -0.000 0.000 0.291 145 T C -0.334 174.276 174.700 -0.150 0.000 1.028 145 T CA -0.560 61.406 62.100 -0.222 0.000 0.995 145 T CB 1.891 70.518 68.868 -0.402 0.000 1.051 145 T HN 1.039 nan 8.240 nan 0.000 0.470 146 G N -0.066 108.602 108.800 -0.220 0.000 2.316 146 G HA2 0.365 4.325 3.960 -0.000 0.000 0.296 146 G HA3 0.365 4.325 3.960 -0.000 0.000 0.296 146 G C -1.098 173.674 174.900 -0.213 0.000 1.399 146 G CA -0.857 44.150 45.100 -0.154 0.000 0.833 146 G HN 0.671 nan 8.290 nan 0.000 0.565 147 W N 0.997 122.271 121.300 -0.044 0.000 3.123 147 W HA 0.360 5.020 4.660 -0.001 0.000 0.383 147 W C 1.194 177.657 176.519 -0.093 0.000 1.102 147 W CA -0.050 57.195 57.345 -0.167 0.000 1.865 147 W CB 0.792 29.965 29.460 -0.477 0.000 1.111 147 W HN 0.822 nan 8.180 nan 0.000 0.621 148 G N 1.092 110.022 108.800 0.217 0.000 2.631 148 G HA2 0.270 4.230 3.960 -0.000 0.000 0.271 148 G HA3 0.270 4.230 3.960 -0.000 0.000 0.271 148 G C 0.073 175.056 174.900 0.138 0.000 1.302 148 G CA -0.676 44.547 45.100 0.205 0.000 1.002 148 G HN -0.057 nan 8.290 nan 0.000 0.519 149 L N 0.018 121.318 121.223 0.127 0.000 2.525 149 L HA 0.056 4.396 4.340 -0.000 0.000 0.278 149 L C 1.990 178.907 176.870 0.078 0.000 1.218 149 L CA 0.402 55.301 54.840 0.097 0.000 0.878 149 L CB 0.568 42.681 42.059 0.089 0.000 1.127 149 L HN 0.779 nan 8.230 nan 0.000 0.492 150 T N -0.708 113.886 114.554 0.067 0.000 3.107 150 T HA 0.170 4.519 4.350 -0.000 0.000 0.249 150 T C 0.705 175.435 174.700 0.049 0.000 1.096 150 T CA -0.110 62.023 62.100 0.055 0.000 1.012 150 T CB 0.152 69.051 68.868 0.051 0.000 0.977 150 T HN 0.494 nan 8.240 nan 0.000 0.527 151 R N 0.495 121.025 120.500 0.050 0.000 2.739 151 R HA 0.408 4.748 4.340 -0.000 0.000 0.271 151 R C -0.985 175.342 176.300 0.046 0.000 1.010 151 R CA -0.616 55.510 56.100 0.043 0.000 0.897 151 R CB 0.883 31.205 30.300 0.037 0.000 1.236 151 R HN 0.084 nan 8.270 nan 0.000 0.466 152 T N 3.072 117.650 114.554 0.040 0.000 2.871 152 T HA 0.001 4.351 4.350 -0.000 0.000 0.296 152 T C 0.674 175.398 174.700 0.040 0.000 0.998 152 T CA 0.355 62.480 62.100 0.041 0.000 1.162 152 T CB -0.154 68.733 68.868 0.032 0.000 0.947 152 T HN 0.479 nan 8.240 nan 0.000 0.536 153 N N 1.003 119.730 118.700 0.045 0.000 2.714 153 N HA -0.149 4.590 4.740 -0.000 0.000 0.250 153 N C 0.677 176.213 175.510 0.044 0.000 1.117 153 N CA 1.064 54.141 53.050 0.044 0.000 0.719 153 N CB -1.190 37.319 38.487 0.035 0.000 1.081 153 N HN 0.824 nan 8.380 nan 0.000 0.557 154 G N -0.213 108.617 108.800 0.049 0.000 2.829 154 G HA2 0.478 4.438 3.960 -0.000 0.000 0.173 154 G HA3 0.478 4.438 3.960 -0.000 0.000 0.173 154 G C 0.147 175.081 174.900 0.057 0.000 1.476 154 G CA 0.015 45.145 45.100 0.049 0.000 1.072 154 G HN 0.354 nan 8.290 nan 0.000 0.577 155 Q N -1.224 118.612 119.800 0.059 0.000 2.458 155 Q HA 0.644 4.983 4.340 -0.000 0.000 0.282 155 Q C -0.738 175.309 176.000 0.079 0.000 1.106 155 Q CA -0.970 54.874 55.803 0.067 0.000 0.814 155 Q CB 1.886 30.658 28.738 0.057 0.000 1.425 155 Q HN 0.343 nan 8.270 nan 0.000 0.437 156 L N 1.206 122.484 121.223 0.092 0.000 2.499 156 L HA 0.283 4.623 4.340 -0.000 0.000 0.281 156 L C 0.338 177.262 176.870 0.091 0.000 1.234 156 L CA -0.269 54.634 54.840 0.104 0.000 0.839 156 L CB 0.268 42.392 42.059 0.108 0.000 1.104 156 L HN 0.837 nan 8.230 nan 0.000 0.500 157 A N 2.193 125.079 122.820 0.110 0.000 2.371 157 A HA 0.220 4.539 4.320 -0.000 0.000 0.257 157 A C 0.717 178.389 177.584 0.147 0.000 1.089 157 A CA -0.287 51.816 52.037 0.110 0.000 0.794 157 A CB 0.659 19.716 19.000 0.094 0.000 1.029 157 A HN 0.902 nan 8.150 nan 0.000 0.488 158 Q N 0.050 119.913 119.800 0.106 0.000 2.163 158 Q HA 0.008 4.348 4.340 -0.000 0.000 0.198 158 Q C 0.635 176.729 176.000 0.156 0.000 0.954 158 Q CA 1.398 57.258 55.803 0.096 0.000 0.851 158 Q CB -0.039 28.729 28.738 0.049 0.000 0.928 158 Q HN 0.920 nan 8.270 nan 0.000 0.459 159 T N -1.729 112.882 114.554 0.094 0.000 2.918 159 T HA 0.466 4.816 4.350 -0.000 0.000 0.286 159 T C -0.340 174.249 174.700 -0.185 0.000 1.026 159 T CA -1.012 61.049 62.100 -0.066 0.000 1.031 159 T CB 1.531 70.293 68.868 -0.177 0.000 1.046 159 T HN 0.003 nan 8.240 nan 0.000 0.479 160 L N 2.512 123.457 121.223 -0.463 0.000 2.540 160 L HA 0.247 4.587 4.340 -0.000 0.000 0.276 160 L C 0.007 176.694 176.870 -0.304 0.000 1.212 160 L CA 0.728 55.127 54.840 -0.735 0.000 0.893 160 L CB -0.035 41.649 42.059 -0.624 0.000 1.138 160 L HN 0.634 nan 8.230 nan 0.000 0.491 161 Q N 4.550 124.179 119.800 -0.285 0.000 2.297 161 Q HA 0.475 4.815 4.340 -0.000 0.000 0.268 161 Q C -1.071 174.883 176.000 -0.077 0.000 1.045 161 Q CA -0.558 55.184 55.803 -0.102 0.000 0.861 161 Q CB 2.010 30.715 28.738 -0.055 0.000 1.344 161 Q HN 0.760 nan 8.270 nan 0.000 0.452 162 Q N -0.816 118.998 119.800 0.024 0.000 2.421 162 Q HA 0.895 5.234 4.340 -0.000 0.000 0.280 162 Q C -1.698 174.400 176.000 0.164 0.000 1.085 162 Q CA -1.151 54.692 55.803 0.068 0.000 0.807 162 Q CB 2.266 31.086 28.738 0.137 0.000 1.405 162 Q HN 0.535 nan 8.270 nan 0.000 0.419 163 A N 1.512 124.446 122.820 0.190 0.000 2.486 163 A HA 0.521 4.840 4.320 -0.000 0.000 0.300 163 A C -2.116 175.542 177.584 0.123 0.000 1.048 163 A CA -0.657 51.484 52.037 0.174 0.000 0.696 163 A CB 1.364 20.418 19.000 0.090 0.000 1.278 163 A HN 0.702 nan 8.150 nan 0.000 0.405 164 Y N 1.906 122.147 120.300 -0.099 0.000 2.393 164 Y HA 0.544 5.094 4.550 -0.000 0.000 0.338 164 Y C -0.827 174.934 175.900 -0.233 0.000 1.029 164 Y CA -0.558 57.288 58.100 -0.423 0.000 1.239 164 Y CB 0.884 39.167 38.460 -0.296 0.000 1.170 164 Y HN 0.467 nan 8.280 nan 0.000 0.515 165 L N 10.421 131.219 121.223 -0.707 0.000 2.481 165 L HA 0.443 4.783 4.340 -0.000 0.000 0.255 165 L C -2.446 174.098 176.870 -0.544 0.000 1.192 165 L CA -2.050 52.521 54.840 -0.449 0.000 0.924 165 L CB 1.108 43.049 42.059 -0.197 0.000 1.179 165 L HN 0.502 nan 8.230 nan 0.000 0.491 166 P HA 0.136 nan 4.420 nan 0.000 0.269 166 P C -0.178 176.987 177.300 -0.224 0.000 1.209 166 P CA -0.120 62.714 63.100 -0.443 0.000 0.776 166 P CB 0.519 31.997 31.700 -0.370 0.000 0.876 167 T N -0.824 113.629 114.554 -0.170 0.000 2.868 167 T HA 0.327 4.676 4.350 -0.000 0.000 0.292 167 T C 0.074 174.741 174.700 -0.055 0.000 1.028 167 T CA -0.534 61.504 62.100 -0.103 0.000 1.059 167 T CB 0.303 69.109 68.868 -0.103 0.000 0.991 167 T HN 0.172 nan 8.240 nan 0.000 0.531 168 V N 3.477 123.379 119.914 -0.020 0.000 2.407 168 V HA 0.336 4.456 4.120 -0.000 0.000 0.291 168 V C -0.026 176.052 176.094 -0.027 0.000 1.018 168 V CA -1.080 61.204 62.300 -0.026 0.000 0.842 168 V CB 1.094 32.923 31.823 0.010 0.000 0.996 168 V HN 1.144 nan 8.190 nan 0.000 0.426 169 D N 2.879 123.254 120.400 -0.042 0.000 2.371 169 D HA -0.038 4.602 4.640 -0.000 0.000 0.242 169 D C 1.040 177.349 176.300 0.015 0.000 1.218 169 D CA -0.287 53.714 54.000 0.003 0.000 0.945 169 D CB 0.671 41.472 40.800 0.003 0.000 1.137 169 D HN 0.448 nan 8.370 nan 0.000 0.464 170 Y N 0.492 120.766 120.300 -0.044 0.000 2.224 170 Y HA -0.124 4.426 4.550 -0.000 0.000 0.289 170 Y C 2.391 178.265 175.900 -0.042 0.000 1.146 170 Y CA 2.397 60.478 58.100 -0.033 0.000 1.182 170 Y CB -0.615 37.832 38.460 -0.021 0.000 0.983 170 Y HN 0.473 nan 8.280 nan 0.000 0.524 171 A N 0.187 122.919 122.820 -0.147 0.000 1.933 171 A HA -0.132 4.187 4.320 -0.000 0.000 0.218 171 A C 2.275 179.695 177.584 -0.273 0.000 1.175 171 A CA 1.920 53.817 52.037 -0.233 0.000 0.628 171 A CB -0.971 17.983 19.000 -0.077 0.000 0.814 171 A HN 0.577 nan 8.150 nan 0.000 0.444 172 I N -1.595 118.812 120.570 -0.271 0.000 2.333 172 I HA -0.192 3.978 4.170 -0.000 0.000 0.246 172 I C 2.560 178.343 176.117 -0.557 0.000 1.106 172 I CA 0.744 61.791 61.300 -0.421 0.000 1.411 172 I CB -0.386 37.347 38.000 -0.446 0.000 1.082 172 I HN 0.463 nan 8.210 nan 0.000 0.420 173 c N 0.970 119.353 118.600 -0.363 0.000 2.422 173 c HA -0.099 4.471 4.570 -0.000 0.000 0.279 173 c C 2.965 177.044 174.090 -0.018 0.000 1.305 173 c CA 1.560 57.808 56.329 -0.135 0.000 1.757 173 c CB -1.002 41.520 42.510 0.019 0.000 1.962 173 c HN 0.618 nan 8.230 nan 0.000 0.499 174 S N 0.289 115.844 115.700 -0.241 0.000 2.634 174 S HA 0.127 4.597 4.470 -0.000 0.000 0.221 174 S C 0.525 175.059 174.600 -0.110 0.000 0.952 174 S CA 0.377 58.465 58.200 -0.187 0.000 0.930 174 S CB -0.547 62.342 63.200 -0.518 0.000 0.780 174 S HN 0.738 nan 8.310 nan 0.000 0.498 175 S N 1.678 117.325 115.700 -0.089 0.000 2.603 175 S HA 0.305 4.774 4.470 -0.000 0.000 0.268 175 S C 1.327 175.974 174.600 0.078 0.000 1.317 175 S CA -0.050 58.136 58.200 -0.023 0.000 1.012 175 S CB 1.166 64.344 63.200 -0.036 0.000 0.926 175 S HN 0.492 nan 8.310 nan 0.000 0.539 176 S N 1.462 117.197 115.700 0.059 0.000 2.440 176 S HA -0.149 4.321 4.470 -0.000 0.000 0.238 176 S C 1.686 176.325 174.600 0.065 0.000 1.010 176 S CA 1.042 59.278 58.200 0.060 0.000 0.972 176 S CB -1.195 62.024 63.200 0.032 0.000 0.774 176 S HN 0.981 nan 8.310 nan 0.000 0.501 177 S N -0.454 115.309 115.700 0.106 0.000 2.522 177 S HA 0.196 4.666 4.470 -0.000 0.000 0.227 177 S C 0.822 175.382 174.600 -0.067 0.000 0.986 177 S CA -0.060 58.163 58.200 0.037 0.000 0.929 177 S CB -0.433 62.801 63.200 0.057 0.000 0.769 177 S HN 0.602 nan 8.310 nan 0.000 0.529 178 Y N -0.614 119.647 120.300 -0.064 0.000 2.854 178 Y HA 0.415 4.964 4.550 -0.000 0.000 0.174 178 Y C 1.403 177.237 175.900 -0.111 0.000 0.895 178 Y CA -0.675 57.370 58.100 -0.092 0.000 1.392 178 Y CB -0.526 37.943 38.460 0.014 0.000 1.071 178 Y HN 0.139 nan 8.280 nan 0.000 0.446 179 W N 0.311 121.730 121.300 0.200 0.000 3.114 179 W HA 0.363 5.022 4.660 -0.000 0.000 0.279 179 W C 1.202 177.775 176.519 0.091 0.000 1.277 179 W CA 0.848 58.271 57.345 0.130 0.000 1.630 179 W CB 0.019 29.571 29.460 0.153 0.000 1.087 179 W HN 0.651 nan 8.180 nan 0.000 0.637 180 G N 0.759 109.722 108.800 0.272 0.000 2.566 180 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.280 180 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.280 180 G C 1.070 176.059 174.900 0.148 0.000 1.225 180 G CA 0.423 45.616 45.100 0.156 0.000 0.966 180 G HN 0.037 nan 8.290 nan 0.000 0.560 181 S N -0.108 115.664 115.700 0.120 0.000 2.440 181 S HA -0.105 4.365 4.470 -0.000 0.000 0.238 181 S C 2.478 177.154 174.600 0.127 0.000 1.010 181 S CA 2.273 60.538 58.200 0.108 0.000 0.972 181 S CB -0.485 62.762 63.200 0.078 0.000 0.774 181 S HN 0.794 nan 8.310 nan 0.000 0.501 182 T N 1.685 116.343 114.554 0.173 0.000 2.833 182 T HA -0.030 4.320 4.350 -0.000 0.000 0.269 182 T C 0.854 175.632 174.700 0.131 0.000 1.054 182 T CA 1.003 63.188 62.100 0.141 0.000 1.135 182 T CB -0.273 68.742 68.868 0.245 0.000 0.869 182 T HN 0.426 nan 8.240 nan 0.000 0.466 183 V N 0.161 120.171 119.914 0.161 0.000 2.509 183 V HA 0.601 4.721 4.120 -0.000 0.000 0.284 183 V C -0.232 176.004 176.094 0.236 0.000 1.047 183 V CA -1.278 61.106 62.300 0.139 0.000 0.952 183 V CB 1.218 33.095 31.823 0.090 0.000 0.988 183 V HN -0.084 nan 8.190 nan 0.000 0.469 184 K N 2.815 123.321 120.400 0.177 0.000 2.211 184 K HA 0.374 4.694 4.320 -0.000 0.000 0.237 184 K C 0.865 177.470 176.600 0.009 0.000 1.002 184 K CA -0.697 55.664 56.287 0.123 0.000 0.885 184 K CB 1.049 33.545 32.500 -0.007 0.000 1.136 184 K HN 0.784 nan 8.250 nan 0.000 0.448 185 N N 0.492 118.988 118.700 -0.339 0.000 2.512 185 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 185 N C 0.435 175.791 175.510 -0.258 0.000 1.073 185 N CA 0.585 53.288 53.050 -0.578 0.000 0.911 185 N CB 0.302 38.333 38.487 -0.759 0.000 0.964 185 N HN 0.500 nan 8.380 nan 0.000 0.447 186 S N -0.427 115.168 115.700 -0.176 0.000 2.701 186 S HA 0.163 4.632 4.470 -0.000 0.000 0.220 186 S C 0.530 175.117 174.600 -0.021 0.000 0.954 186 S CA -0.111 58.011 58.200 -0.130 0.000 0.936 186 S CB -0.086 63.001 63.200 -0.187 0.000 0.777 186 S HN 0.177 nan 8.310 nan 0.000 0.518 187 M N 0.955 120.548 119.600 -0.011 0.000 2.591 187 M HA 0.540 5.020 4.480 -0.000 0.000 0.306 187 M C -1.303 175.031 176.300 0.055 0.000 1.190 187 M CA -0.750 54.568 55.300 0.030 0.000 0.889 187 M CB 2.565 35.168 32.600 0.004 0.000 1.728 187 M HN -0.128 nan 8.290 nan 0.000 0.458 188 V N 0.833 120.802 119.914 0.093 0.000 2.513 188 V HA 0.439 4.559 4.120 -0.000 0.000 0.299 188 V C -0.848 175.345 176.094 0.166 0.000 1.035 188 V CA -0.741 61.621 62.300 0.104 0.000 0.889 188 V CB 1.784 33.644 31.823 0.063 0.000 0.988 188 V HN 0.945 nan 8.190 nan 0.000 0.440 189 c N 4.004 122.679 118.600 0.125 0.000 2.355 189 c HA 0.926 5.496 4.570 -0.000 0.000 0.332 189 c C 0.477 174.655 174.090 0.146 0.000 1.255 189 c CA -0.520 55.899 56.329 0.150 0.000 1.792 189 c CB 0.434 43.021 42.510 0.128 0.000 2.300 189 c HN 1.032 nan 8.230 nan 0.000 0.515 190 A N 2.754 125.708 122.820 0.223 0.000 2.486 190 A HA 0.933 5.253 4.320 -0.000 0.000 0.300 190 A C 0.133 177.789 177.584 0.120 0.000 1.048 190 A CA 0.501 52.596 52.037 0.097 0.000 0.696 190 A CB 0.978 19.960 19.000 -0.030 0.000 1.278 190 A HN 2.313 nan 8.150 nan 0.000 0.405 191 G N 0.956 109.777 108.800 0.033 0.000 2.578 191 G HA2 0.419 4.379 3.960 -0.000 0.000 0.232 191 G HA3 0.419 4.379 3.960 -0.000 0.000 0.232 191 G C 1.354 176.302 174.900 0.079 0.000 1.176 191 G CA 1.356 46.478 45.100 0.036 0.000 0.968 191 G HN 2.828 nan 8.290 nan 0.000 0.583 192 G N -0.445 108.402 108.800 0.078 0.000 2.157 192 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.239 192 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.239 192 G C 0.842 175.751 174.900 0.015 0.000 0.982 192 G CA 1.401 46.538 45.100 0.061 0.000 0.650 192 G HN 2.230 nan 8.290 nan 0.000 0.527 193 D N 0.062 120.475 120.400 0.021 0.000 2.363 193 D HA 0.332 4.972 4.640 -0.000 0.000 0.220 193 D C 1.969 178.266 176.300 -0.004 0.000 0.994 193 D CA 1.157 55.164 54.000 0.011 0.000 0.890 193 D CB -0.658 40.157 40.800 0.025 0.000 0.906 193 D HN 1.649 nan 8.370 nan 0.000 0.530 194 G N -0.868 107.927 108.800 -0.010 0.000 2.176 194 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.253 194 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.253 194 G C 0.935 175.836 174.900 0.002 0.000 0.979 194 G CA 0.422 45.513 45.100 -0.015 0.000 0.641 194 G HN 0.393 nan 8.290 nan 0.000 0.530 195 V N -0.388 119.535 119.914 0.015 0.000 3.013 195 V HA 0.385 4.504 4.120 -0.000 0.000 0.238 195 V C 1.307 177.422 176.094 0.034 0.000 1.161 195 V CA 1.229 63.544 62.300 0.025 0.000 1.170 195 V CB 0.253 32.095 31.823 0.031 0.000 0.917 195 V HN 0.314 nan 8.190 nan 0.000 0.478 196 R N 0.731 121.253 120.500 0.037 0.000 2.534 196 R HA 0.704 5.044 4.340 -0.000 0.000 0.301 196 R C -0.742 175.584 176.300 0.044 0.000 0.961 196 R CA 0.214 56.340 56.100 0.044 0.000 0.871 196 R CB 2.115 32.443 30.300 0.047 0.000 1.170 196 R HN 0.531 nan 8.270 nan 0.000 0.446 197 S N -0.013 115.718 115.700 0.051 0.000 2.636 197 S HA 0.528 4.998 4.470 -0.000 0.000 0.266 197 S C -0.254 174.383 174.600 0.061 0.000 1.147 197 S CA -0.985 57.251 58.200 0.059 0.000 0.815 197 S CB 1.113 64.344 63.200 0.052 0.000 1.119 197 S HN 0.647 nan 8.310 nan 0.000 0.470 198 G N -0.773 108.061 108.800 0.056 0.000 2.599 198 G HA2 0.556 4.516 3.960 -0.000 0.000 0.264 198 G HA3 0.556 4.516 3.960 -0.000 0.000 0.264 198 G C -0.271 174.653 174.900 0.040 0.000 1.200 198 G CA -0.154 44.970 45.100 0.040 0.000 0.896 198 G HN 1.166 nan 8.290 nan 0.000 0.536 199 c N -1.259 117.375 118.600 0.057 0.000 3.320 199 c HA 0.507 5.077 4.570 -0.000 0.000 0.335 199 c C -0.441 173.704 174.090 0.093 0.000 1.430 199 c CA -0.733 55.638 56.329 0.070 0.000 1.271 199 c CB 1.005 43.558 42.510 0.073 0.000 1.609 199 c HN 0.874 nan 8.230 nan 0.000 0.457 200 Q N 0.799 120.659 119.800 0.101 0.000 2.310 200 Q HA 0.381 4.721 4.340 -0.000 0.000 0.315 200 Q C 1.122 177.221 176.000 0.165 0.000 1.081 200 Q CA 2.248 58.125 55.803 0.124 0.000 0.981 200 Q CB 0.174 28.980 28.738 0.114 0.000 1.184 200 Q HN 1.502 nan 8.270 nan 0.000 0.389 201 G N 2.245 111.164 108.800 0.199 0.000 2.217 201 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.246 201 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.246 201 G C 0.465 175.573 174.900 0.346 0.000 0.990 201 G CA 0.216 45.492 45.100 0.293 0.000 0.627 201 G HN 0.669 nan 8.290 nan 0.000 0.522 202 D N 0.992 121.527 120.400 0.226 0.000 2.333 202 D HA 0.179 4.819 4.640 -0.000 0.000 0.208 202 D C 1.415 177.796 176.300 0.134 0.000 0.984 202 D CA 0.749 54.860 54.000 0.186 0.000 0.873 202 D CB 0.003 40.874 40.800 0.118 0.000 0.935 202 D HN 0.364 nan 8.370 nan 0.000 0.521 203 S N -0.289 115.485 115.700 0.123 0.000 2.643 203 S HA 0.192 4.662 4.470 -0.000 0.000 0.310 203 S C 1.604 176.191 174.600 -0.022 0.000 1.253 203 S CA 0.992 59.242 58.200 0.083 0.000 1.047 203 S CB 0.574 63.891 63.200 0.196 0.000 0.767 203 S HN 0.516 nan 8.310 nan 0.000 0.498 204 G N 2.286 111.034 108.800 -0.086 0.000 2.284 204 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.247 204 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.247 204 G C 0.445 175.334 174.900 -0.018 0.000 1.012 204 G CA 0.112 45.145 45.100 -0.110 0.000 0.618 204 G HN 1.156 nan 8.290 nan 0.000 0.521 205 G N 0.978 109.801 108.800 0.039 0.000 2.588 205 G HA2 0.635 4.595 3.960 -0.000 0.000 0.281 205 G HA3 0.635 4.595 3.960 -0.000 0.000 0.281 205 G C -1.944 172.966 174.900 0.016 0.000 1.236 205 G CA -0.294 44.837 45.100 0.052 0.000 0.969 205 G HN 0.381 nan 8.290 nan 0.000 0.504 206 P HA 0.238 nan 4.420 nan 0.000 0.278 206 P C -1.014 176.043 177.300 -0.405 0.000 1.238 206 P CA -0.427 62.500 63.100 -0.289 0.000 0.794 206 P CB 1.819 33.218 31.700 -0.500 0.000 0.955 207 L N 4.477 125.446 121.223 -0.424 0.000 2.298 207 L HA 0.370 4.710 4.340 -0.000 0.000 0.284 207 L C -0.309 176.329 176.870 -0.386 0.000 1.013 207 L CA -0.431 54.091 54.840 -0.530 0.000 0.824 207 L CB 0.210 41.708 42.059 -0.936 0.000 1.221 207 L HN 0.360 nan 8.230 nan 0.000 0.418 208 H N 4.492 123.493 119.070 -0.114 0.000 2.552 208 H HA 0.403 4.959 4.556 -0.000 0.000 0.311 208 H C -0.817 174.673 175.328 0.270 0.000 1.071 208 H CA -0.504 55.602 56.048 0.096 0.000 1.307 208 H CB 1.161 30.911 29.762 -0.020 0.000 1.416 208 H HN 0.589 nan 8.280 nan 0.000 0.464 209 c N 4.017 122.856 118.600 0.399 0.000 2.455 209 c HA 0.198 4.768 4.570 -0.000 0.000 0.320 209 c C 0.315 174.463 174.090 0.097 0.000 1.226 209 c CA -0.919 55.518 56.329 0.179 0.000 1.569 209 c CB 1.367 43.747 42.510 -0.217 0.000 2.200 209 c HN 0.635 nan 8.230 nan 0.000 0.491 210 L N 4.090 125.247 121.223 -0.110 0.000 2.325 210 L HA 0.597 4.937 4.340 -0.000 0.000 0.284 210 L C -0.508 176.252 176.870 -0.183 0.000 1.089 210 L CA 0.656 55.267 54.840 -0.382 0.000 0.836 210 L CB 0.368 42.130 42.059 -0.494 0.000 1.184 210 L HN 0.554 nan 8.230 nan 0.000 0.444 211 V N 5.430 125.269 119.914 -0.125 0.000 2.569 211 V HA 0.345 4.464 4.120 -0.000 0.000 0.301 211 V C 0.077 176.148 176.094 -0.038 0.000 1.044 211 V CA -0.930 61.336 62.300 -0.058 0.000 0.874 211 V CB 1.474 33.303 31.823 0.010 0.000 1.002 211 V HN 0.877 nan 8.190 nan 0.000 0.424 212 N N 3.704 122.382 118.700 -0.037 0.000 2.725 212 N HA -0.209 4.530 4.740 -0.000 0.000 0.251 212 N C 1.044 176.534 175.510 -0.034 0.000 1.031 212 N CA 0.694 53.729 53.050 -0.025 0.000 0.720 212 N CB -0.755 37.729 38.487 -0.005 0.000 0.930 212 N HN 1.504 nan 8.380 nan 0.000 0.543 213 G N -0.655 108.108 108.800 -0.063 0.000 2.155 213 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.257 213 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.257 213 G C -0.180 174.676 174.900 -0.072 0.000 0.983 213 G CA 0.783 45.841 45.100 -0.070 0.000 0.676 213 G HN 0.664 nan 8.290 nan 0.000 0.528 214 Q N -0.822 118.931 119.800 -0.078 0.000 2.323 214 Q HA 0.585 4.925 4.340 -0.000 0.000 0.271 214 Q C -0.996 174.998 176.000 -0.011 0.000 1.048 214 Q CA -1.073 54.725 55.803 -0.010 0.000 0.792 214 Q CB 1.231 29.989 28.738 0.033 0.000 1.280 214 Q HN 0.210 nan 8.270 nan 0.000 0.441 215 Y N 1.366 121.742 120.300 0.126 0.000 2.436 215 Y HA 0.433 4.983 4.550 -0.000 0.000 0.336 215 Y C 0.310 176.345 175.900 0.225 0.000 1.049 215 Y CA 0.327 58.552 58.100 0.209 0.000 1.294 215 Y CB 1.203 39.830 38.460 0.278 0.000 1.179 215 Y HN 0.625 nan 8.280 nan 0.000 0.520 216 A N 2.842 125.908 122.820 0.410 0.000 2.354 216 A HA 0.742 5.061 4.320 -0.000 0.000 0.321 216 A C -1.221 176.586 177.584 0.371 0.000 1.125 216 A CA -0.832 51.406 52.037 0.335 0.000 0.799 216 A CB 0.976 20.139 19.000 0.271 0.000 1.293 216 A HN 0.453 nan 8.150 nan 0.000 0.452 217 V N 3.048 123.082 119.914 0.200 0.000 2.372 217 V HA 0.162 4.281 4.120 -0.000 0.000 0.261 217 V C 0.767 176.865 176.094 0.006 0.000 1.055 217 V CA 0.071 62.424 62.300 0.088 0.000 0.930 217 V CB -0.329 31.515 31.823 0.036 0.000 1.031 217 V HN 1.005 nan 8.190 nan 0.000 0.479 218 H N 3.119 122.161 119.070 -0.047 0.000 2.592 218 H HA 0.285 4.841 4.556 -0.000 0.000 0.265 218 H C 1.040 176.326 175.328 -0.070 0.000 0.955 218 H CA 0.683 56.703 56.048 -0.047 0.000 1.175 218 H CB 1.527 31.249 29.762 -0.065 0.000 1.433 218 H HN 0.699 nan 8.280 nan 0.000 0.537 219 G N 0.469 109.244 108.800 -0.041 0.000 2.612 219 G HA2 0.449 4.409 3.960 -0.000 0.000 0.298 219 G HA3 0.449 4.409 3.960 -0.000 0.000 0.298 219 G C -1.388 173.562 174.900 0.083 0.000 1.336 219 G CA -0.320 44.778 45.100 -0.003 0.000 0.953 219 G HN -0.020 nan 8.290 nan 0.000 0.482 220 V N 1.307 121.323 119.914 0.170 0.000 2.378 220 V HA 0.359 4.479 4.120 -0.000 0.000 0.288 220 V C 0.379 176.574 176.094 0.170 0.000 1.016 220 V CA -0.633 61.733 62.300 0.110 0.000 0.840 220 V CB 1.478 33.295 31.823 -0.010 0.000 0.994 220 V HN 0.834 nan 8.190 nan 0.000 0.431 221 T N 3.524 118.175 114.554 0.163 0.000 2.867 221 T HA 0.103 4.453 4.350 -0.000 0.000 0.297 221 T C 0.975 175.597 174.700 -0.130 0.000 0.989 221 T CA 0.654 62.666 62.100 -0.145 0.000 1.159 221 T CB 1.149 69.969 68.868 -0.079 0.000 0.928 221 T HN 0.796 nan 8.240 nan 0.000 0.538 222 S N 2.138 117.689 115.700 -0.248 0.000 3.148 222 S HA 0.468 4.937 4.470 -0.000 0.000 0.246 222 S C -0.255 174.399 174.600 0.090 0.000 1.041 222 S CA -0.414 57.798 58.200 0.022 0.000 0.813 222 S CB 0.221 63.436 63.200 0.026 0.000 0.813 222 S HN 0.691 nan 8.310 nan 0.000 0.546 223 F N 1.136 120.958 119.950 -0.214 0.000 2.693 223 F HA 0.791 5.318 4.527 -0.000 0.000 0.309 223 F C -0.962 174.758 175.800 -0.133 0.000 1.129 223 F CA -1.236 56.661 58.000 -0.172 0.000 0.948 223 F CB 1.278 40.167 39.000 -0.184 0.000 1.315 223 F HN 0.076 nan 8.300 nan 0.000 0.447 224 V N -1.406 118.630 119.914 0.204 0.000 3.155 224 V HA 0.752 4.872 4.120 -0.000 0.000 0.313 224 V C -0.008 176.387 176.094 0.502 0.000 1.162 224 V CA -0.846 61.625 62.300 0.285 0.000 1.048 224 V CB 0.977 32.886 31.823 0.143 0.000 1.092 224 V HN 1.164 nan 8.190 nan 0.000 0.447 225 S N 0.143 116.120 115.700 0.462 0.000 2.560 225 S HA 0.138 4.608 4.470 -0.000 0.000 0.284 225 S C 1.334 176.045 174.600 0.185 0.000 1.327 225 S CA 0.477 58.861 58.200 0.308 0.000 1.055 225 S CB 0.449 63.663 63.200 0.023 0.000 0.868 225 S HN 1.016 nan 8.310 nan 0.000 0.506 226 R N 3.957 124.547 120.500 0.150 0.000 2.235 226 R HA 0.054 4.394 4.340 -0.000 0.000 0.213 226 R C 1.604 177.931 176.300 0.046 0.000 1.059 226 R CA 1.262 57.413 56.100 0.084 0.000 0.997 226 R CB -0.474 29.862 30.300 0.061 0.000 0.884 226 R HN 0.647 nan 8.270 nan 0.000 0.462 227 L N 0.280 121.516 121.223 0.022 0.000 2.291 227 L HA 0.200 4.540 4.340 -0.000 0.000 0.214 227 L C 0.880 177.752 176.870 0.003 0.000 1.120 227 L CA 0.647 55.484 54.840 -0.004 0.000 0.799 227 L CB -0.222 41.814 42.059 -0.039 0.000 0.925 227 L HN 0.521 nan 8.230 nan 0.000 0.446 228 G N -3.233 105.579 108.800 0.019 0.000 2.358 228 G HA2 0.114 4.073 3.960 -0.000 0.000 0.301 228 G HA3 0.114 4.073 3.960 -0.000 0.000 0.301 228 G C -0.280 174.645 174.900 0.040 0.000 1.539 228 G CA -0.494 44.620 45.100 0.024 0.000 0.893 228 G HN -0.193 nan 8.290 nan 0.000 0.636 229 c N 0.242 118.870 118.600 0.046 0.000 2.462 229 c HA 0.067 4.636 4.570 -0.000 0.000 0.278 229 c C 1.421 175.537 174.090 0.044 0.000 1.253 229 c CA 0.997 57.359 56.329 0.055 0.000 1.713 229 c CB -0.761 41.781 42.510 0.054 0.000 2.049 229 c HN 0.760 nan 8.230 nan 0.000 0.477 230 N N 1.070 119.787 118.700 0.028 0.000 2.801 230 N HA 0.323 5.062 4.740 -0.000 0.000 0.235 230 N C -1.294 174.213 175.510 -0.005 0.000 1.069 230 N CA 0.233 53.294 53.050 0.019 0.000 0.946 230 N CB 0.725 39.224 38.487 0.021 0.000 1.212 230 N HN 0.209 nan 8.380 nan 0.000 0.509 231 V N 1.477 121.377 119.914 -0.024 0.000 2.487 231 V HA 0.265 4.385 4.120 -0.000 0.000 0.298 231 V C 0.398 176.432 176.094 -0.100 0.000 1.028 231 V CA -0.692 61.566 62.300 -0.069 0.000 0.860 231 V CB 1.823 33.589 31.823 -0.095 0.000 0.991 231 V HN 0.536 nan 8.190 nan 0.000 0.427 232 T N 5.649 120.138 114.554 -0.109 0.000 2.908 232 T HA 0.131 4.481 4.350 -0.000 0.000 0.301 232 T C 0.994 175.544 174.700 -0.249 0.000 1.019 232 T CA 0.405 62.421 62.100 -0.139 0.000 1.152 232 T CB -0.150 68.647 68.868 -0.119 0.000 0.966 232 T HN 0.763 nan 8.240 nan 0.000 0.540 233 R N 0.526 120.834 120.500 -0.320 0.000 3.953 233 R HA -0.136 4.204 4.340 -0.000 0.000 0.340 233 R C -0.345 175.641 176.300 -0.523 0.000 1.195 233 R CA 0.814 56.523 56.100 -0.652 0.000 0.929 233 R CB -0.792 28.984 30.300 -0.873 0.000 1.402 233 R HN 0.415 nan 8.270 nan 0.000 0.540 234 K N 0.577 120.785 120.400 -0.319 0.000 2.762 234 K HA 0.252 4.572 4.320 -0.000 0.000 0.180 234 K C -2.387 174.264 176.600 0.084 0.000 1.067 234 K CA -1.630 54.425 56.287 -0.387 0.000 0.973 234 K CB 1.562 33.738 32.500 -0.541 0.000 1.290 234 K HN 0.034 nan 8.250 nan 0.000 0.604 235 P HA -0.025 nan 4.420 nan 0.000 0.269 235 P C -0.115 177.368 177.300 0.305 0.000 1.217 235 P CA 0.013 63.283 63.100 0.284 0.000 0.783 235 P CB 0.433 32.309 31.700 0.294 0.000 0.898 236 T N 0.718 115.357 114.554 0.141 0.000 2.930 236 T HA 0.213 4.563 4.350 -0.000 0.000 0.306 236 T C 0.244 174.770 174.700 -0.290 0.000 1.045 236 T CA -0.070 61.979 62.100 -0.085 0.000 1.134 236 T CB 0.083 68.887 68.868 -0.107 0.000 0.961 236 T HN 0.110 nan 8.240 nan 0.000 0.545 237 V N 4.020 123.489 119.914 -0.742 0.000 2.459 237 V HA 0.584 4.704 4.120 -0.000 0.000 0.295 237 V C -0.670 174.862 176.094 -0.937 0.000 1.029 237 V CA -0.813 60.974 62.300 -0.856 0.000 0.874 237 V CB 1.026 31.874 31.823 -1.625 0.000 0.985 237 V HN 0.719 nan 8.190 nan 0.000 0.438 238 F N 0.632 120.414 119.950 -0.281 0.000 2.546 238 F HA 0.514 5.041 4.527 -0.000 0.000 0.320 238 F C 0.800 176.536 175.800 -0.106 0.000 1.076 238 F CA -0.744 57.162 58.000 -0.157 0.000 0.928 238 F CB 1.799 40.737 39.000 -0.103 0.000 1.189 238 F HN 0.324 nan 8.300 nan 0.000 0.465 239 T N 2.027 116.634 114.554 0.089 0.000 2.888 239 T HA 0.116 4.466 4.350 -0.000 0.000 0.301 239 T C 0.224 175.004 174.700 0.133 0.000 1.001 239 T CA -0.301 61.838 62.100 0.064 0.000 1.147 239 T CB 0.160 68.993 68.868 -0.058 0.000 0.931 239 T HN 0.452 nan 8.240 nan 0.000 0.541 240 R N 3.614 124.214 120.500 0.167 0.000 2.248 240 R HA 0.209 4.549 4.340 -0.000 0.000 0.337 240 R C 0.968 177.393 176.300 0.208 0.000 1.085 240 R CA -0.272 55.912 56.100 0.140 0.000 0.934 240 R CB -0.024 30.318 30.300 0.069 0.000 1.034 240 R HN 0.515 nan 8.270 nan 0.000 0.465 241 V N 3.080 123.075 119.914 0.136 0.000 2.490 241 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 241 V C 2.139 178.305 176.094 0.121 0.000 1.061 241 V CA 2.279 64.669 62.300 0.151 0.000 1.064 241 V CB -0.295 31.547 31.823 0.031 0.000 0.670 241 V HN 0.945 nan 8.190 nan 0.000 0.461 242 S N 0.803 116.509 115.700 0.010 0.000 2.507 242 S HA -0.012 4.457 4.470 -0.000 0.000 0.235 242 S C 1.817 176.391 174.600 -0.044 0.000 0.988 242 S CA 0.994 59.176 58.200 -0.029 0.000 0.944 242 S CB -0.298 62.871 63.200 -0.053 0.000 0.762 242 S HN 0.563 nan 8.310 nan 0.000 0.526 243 A N -0.244 122.518 122.820 -0.097 0.000 2.208 243 A HA 0.334 4.654 4.320 -0.000 0.000 0.209 243 A C 0.917 178.185 177.584 -0.526 0.000 1.161 243 A CA 0.219 52.052 52.037 -0.339 0.000 0.782 243 A CB -0.457 18.235 19.000 -0.513 0.000 0.816 243 A HN 0.647 nan 8.150 nan 0.000 0.477 244 Y N -1.299 119.045 120.300 0.072 0.000 2.641 244 Y HA 0.270 4.820 4.550 -0.000 0.000 0.248 244 Y C 1.473 177.490 175.900 0.193 0.000 1.170 244 Y CA -0.903 57.302 58.100 0.176 0.000 1.201 244 Y CB 0.353 38.938 38.460 0.208 0.000 1.232 244 Y HN 0.135 nan 8.280 nan 0.000 0.537 245 I N -0.772 119.898 120.570 0.168 0.000 2.226 245 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 245 I C 2.077 178.244 176.117 0.084 0.000 1.100 245 I CA 1.284 62.646 61.300 0.103 0.000 1.374 245 I CB -1.092 36.930 38.000 0.036 0.000 1.057 245 I HN 0.124 nan 8.210 nan 0.000 0.413 246 S N -0.173 115.582 115.700 0.092 0.000 2.382 246 S HA -0.221 4.248 4.470 -0.000 0.000 0.228 246 S C 1.692 176.344 174.600 0.087 0.000 1.027 246 S CA 1.212 59.452 58.200 0.066 0.000 0.991 246 S CB -0.409 62.831 63.200 0.068 0.000 0.823 246 S HN 0.613 nan 8.310 nan 0.000 0.469 247 W N 2.266 123.590 121.300 0.041 0.000 2.379 247 W HA -0.036 4.624 4.660 -0.000 0.000 0.307 247 W C 1.638 178.138 176.519 -0.032 0.000 1.200 247 W CA 0.962 58.324 57.345 0.029 0.000 1.297 247 W CB -0.512 29.046 29.460 0.163 0.000 1.140 247 W HN 0.182 nan 8.180 nan 0.000 0.507 248 I N 1.029 121.556 120.570 -0.071 0.000 2.163 248 I HA -0.395 3.774 4.170 -0.000 0.000 0.243 248 I C 1.951 177.821 176.117 -0.412 0.000 1.085 248 I CA 2.221 63.318 61.300 -0.338 0.000 1.347 248 I CB -0.870 37.094 38.000 -0.060 0.000 1.044 248 I HN 0.106 nan 8.210 nan 0.000 0.408 249 N N 0.547 119.103 118.700 -0.241 0.000 2.244 249 N HA -0.137 4.602 4.740 -0.000 0.000 0.183 249 N C 1.457 176.802 175.510 -0.275 0.000 1.016 249 N CA 1.080 53.988 53.050 -0.238 0.000 0.866 249 N CB -0.198 38.209 38.487 -0.133 0.000 0.980 249 N HN 0.411 nan 8.380 nan 0.000 0.430 250 N N -0.072 118.461 118.700 -0.278 0.000 2.244 250 N HA -0.069 4.671 4.740 -0.000 0.000 0.183 250 N C 1.405 176.695 175.510 -0.366 0.000 1.016 250 N CA 0.485 53.378 53.050 -0.262 0.000 0.866 250 N CB 0.227 38.596 38.487 -0.197 0.000 0.980 250 N HN 0.004 nan 8.380 nan 0.000 0.430 251 V N 1.152 120.711 119.914 -0.592 0.000 2.407 251 V HA -0.124 3.996 4.120 -0.000 0.000 0.245 251 V C 2.035 177.743 176.094 -0.644 0.000 1.041 251 V CA 1.225 63.138 62.300 -0.645 0.000 1.040 251 V CB -0.314 30.931 31.823 -0.964 0.000 0.671 251 V HN 0.271 nan 8.190 nan 0.000 0.455 252 I N 0.692 120.792 120.570 -0.784 0.000 2.252 252 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 252 I C 2.614 178.541 176.117 -0.318 0.000 1.102 252 I CA 1.511 62.327 61.300 -0.806 0.000 1.385 252 I CB -0.498 37.026 38.000 -0.793 0.000 1.064 252 I HN 0.279 nan 8.210 nan 0.000 0.414 253 A N 0.271 122.942 122.820 -0.249 0.000 2.067 253 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 253 A C 2.334 179.865 177.584 -0.087 0.000 1.158 253 A CA 1.912 53.871 52.037 -0.130 0.000 0.661 253 A CB -0.504 18.424 19.000 -0.120 0.000 0.801 253 A HN 0.529 nan 8.150 nan 0.000 0.452 254 S N -1.280 114.354 115.700 -0.110 0.000 2.524 254 S HA 0.171 4.641 4.470 -0.000 0.000 0.215 254 S C 0.580 175.179 174.600 -0.000 0.000 0.986 254 S CA -0.519 57.647 58.200 -0.055 0.000 0.911 254 S CB -0.102 63.054 63.200 -0.073 0.000 0.805 254 S HN 0.548 nan 8.310 nan 0.000 0.501 255 N N 0.000 118.729 118.700 0.048 0.000 1.763 255 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 255 N CA 0.000 53.159 53.050 0.182 0.000 0.885 255 N CB 0.000 38.709 38.487 0.370 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667