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 2de8_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY RSGSSWAHTc GGTLIRQNWV MTAAHcVDRE DATA SEQUENCE LTFRVVVGEH NLNQNDGTEQ 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.110 176.094 0.027 0.000 1.182 1 V CA 0.000 62.310 62.300 0.017 0.000 1.235 1 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 2 V N 2.869 122.806 119.914 0.040 0.000 2.427 2 V HA 0.799 4.920 4.120 0.002 0.000 0.286 2 V C 1.192 177.315 176.094 0.049 0.000 1.034 2 V CA 0.651 62.976 62.300 0.042 0.000 0.893 2 V CB 1.159 33.008 31.823 0.044 0.000 0.982 2 V HN 1.675 nan 8.190 nan 0.000 0.452 3 G N 3.375 112.203 108.800 0.046 0.000 2.147 3 G HA2 -0.114 3.847 3.960 0.002 0.000 0.244 3 G HA3 -0.114 3.847 3.960 0.002 0.000 0.244 3 G C 0.388 175.327 174.900 0.065 0.000 1.005 3 G CA 0.152 45.284 45.100 0.054 0.000 0.713 3 G HN 1.328 nan 8.290 nan 0.000 0.515 4 G N -1.396 107.436 108.800 0.053 0.000 2.938 4 G HA2 0.990 4.951 3.960 0.002 0.000 0.258 4 G HA3 0.990 4.951 3.960 0.002 0.000 0.258 4 G C 0.036 174.959 174.900 0.039 0.000 1.356 4 G CA 0.640 45.774 45.100 0.057 0.000 1.052 4 G HN 1.491 nan 8.290 nan 0.000 0.550 5 T N -2.947 111.624 114.554 0.028 0.000 2.841 5 T HA 0.540 4.892 4.350 0.002 0.000 0.296 5 T C -0.663 174.038 174.700 0.001 0.000 1.166 5 T CA -0.659 61.452 62.100 0.019 0.000 1.007 5 T CB 2.056 70.942 68.868 0.030 0.000 1.253 5 T HN 0.605 nan 8.240 nan 0.000 0.511 6 E N 0.720 120.927 120.200 0.013 0.000 2.351 6 E HA 0.441 4.792 4.350 0.002 0.000 0.266 6 E C 0.233 176.863 176.600 0.050 0.000 1.031 6 E CA -0.634 55.781 56.400 0.024 0.000 0.911 6 E CB 0.316 30.054 29.700 0.063 0.000 0.986 6 E HN 0.851 nan 8.360 nan 0.000 0.446 7 A N 4.548 127.407 122.820 0.064 0.000 2.351 7 A HA 0.083 4.405 4.320 0.002 0.000 0.257 7 A C 0.095 177.739 177.584 0.099 0.000 1.087 7 A CA -0.398 51.692 52.037 0.090 0.000 0.798 7 A CB 0.658 19.764 19.000 0.177 0.000 1.033 7 A HN 0.831 nan 8.150 nan 0.000 0.488 8 Q N 0.738 120.514 119.800 -0.040 0.000 2.311 8 Q HA 0.092 4.433 4.340 0.002 0.000 0.272 8 Q C 1.537 177.421 176.000 -0.194 0.000 1.012 8 Q CA 0.284 56.013 55.803 -0.124 0.000 0.891 8 Q CB 0.564 29.194 28.738 -0.181 0.000 1.201 8 Q HN 0.821 nan 8.270 nan 0.000 0.391 9 R N 3.196 123.493 120.500 -0.338 0.000 2.189 9 R HA -0.295 4.046 4.340 0.002 0.000 0.252 9 R C 0.681 176.739 176.300 -0.404 0.000 1.134 9 R CA 2.387 58.209 56.100 -0.464 0.000 0.954 9 R CB -0.813 29.138 30.300 -0.583 0.000 0.890 9 R HN 0.728 nan 8.270 nan 0.000 0.443 10 N N 0.162 118.531 118.700 -0.552 0.000 2.295 10 N HA 0.073 4.814 4.740 0.002 0.000 0.221 10 N C 0.211 175.407 175.510 -0.523 0.000 1.129 10 N CA 0.252 52.870 53.050 -0.721 0.000 0.836 10 N CB 0.774 38.728 38.487 -0.888 0.000 1.040 10 N HN 0.238 nan 8.380 nan 0.000 0.494 11 S N -0.624 114.746 115.700 -0.550 0.000 2.414 11 S HA 0.061 4.533 4.470 0.002 0.000 0.227 11 S C -0.311 173.635 174.600 -1.089 0.000 1.022 11 S CA 0.373 58.045 58.200 -0.879 0.000 0.958 11 S CB -0.177 62.340 63.200 -1.138 0.000 0.797 11 S HN 0.615 nan 8.310 nan 0.000 0.493 12 W N 2.145 123.283 121.300 -0.271 0.000 1.950 12 W HA 0.384 5.045 4.660 0.002 0.000 0.289 12 W C -2.143 174.302 176.519 -0.123 0.000 0.883 12 W CA -1.752 55.438 57.345 -0.258 0.000 2.031 12 W CB 0.257 29.519 29.460 -0.330 0.000 2.266 12 W HN 0.041 nan 8.180 nan 0.000 0.400 13 P HA -0.195 nan 4.420 nan 0.000 0.226 13 P C 1.383 178.753 177.300 0.118 0.000 1.146 13 P CA 1.678 64.804 63.100 0.043 0.000 0.773 13 P CB 0.223 31.914 31.700 -0.015 0.000 0.772 14 S N -2.069 113.729 115.700 0.164 0.000 2.548 14 S HA 0.017 4.488 4.470 0.002 0.000 0.215 14 S C 1.065 175.774 174.600 0.182 0.000 0.976 14 S CA -0.377 57.922 58.200 0.165 0.000 0.908 14 S CB -0.648 62.658 63.200 0.176 0.000 0.781 14 S HN 0.075 nan 8.310 nan 0.000 0.519 15 Q N 1.871 121.801 119.800 0.217 0.000 2.332 15 Q HA 0.503 4.845 4.340 0.002 0.000 0.263 15 Q C -0.460 175.700 176.000 0.266 0.000 0.979 15 Q CA -0.281 55.650 55.803 0.214 0.000 0.885 15 Q CB 0.448 29.286 28.738 0.166 0.000 1.218 15 Q HN 0.608 nan 8.270 nan 0.000 0.405 16 I N -0.230 120.509 120.570 0.282 0.000 2.892 16 I HA 0.650 4.821 4.170 0.002 0.000 0.306 16 I C -0.900 175.445 176.117 0.381 0.000 1.078 16 I CA -0.807 60.657 61.300 0.273 0.000 1.032 16 I CB 2.418 40.498 38.000 0.132 0.000 1.229 16 I HN 0.468 nan 8.210 nan 0.000 0.435 17 S N 4.213 120.028 115.700 0.193 0.000 2.438 17 S HA 0.634 5.105 4.470 0.002 0.000 0.316 17 S C -0.803 173.806 174.600 0.015 0.000 1.084 17 S CA -0.547 57.713 58.200 0.100 0.000 1.107 17 S CB 0.433 63.402 63.200 -0.384 0.000 0.981 17 S HN 0.731 nan 8.310 nan 0.000 0.466 18 L N 6.015 127.228 121.223 -0.016 0.000 2.278 18 L HA 0.496 4.837 4.340 0.002 0.000 0.287 18 L C -0.386 176.506 176.870 0.037 0.000 1.072 18 L CA 0.601 55.449 54.840 0.014 0.000 0.819 18 L CB 0.744 42.801 42.059 -0.003 0.000 1.176 18 L HN 0.752 nan 8.230 nan 0.000 0.435 19 Q N 4.790 124.702 119.800 0.187 0.000 2.377 19 Q HA 0.501 4.843 4.340 0.002 0.000 0.271 19 Q C -1.598 174.714 176.000 0.520 0.000 1.077 19 Q CA -0.756 55.228 55.803 0.301 0.000 0.820 19 Q CB 2.550 31.410 28.738 0.204 0.000 1.347 19 Q HN 0.626 nan 8.270 nan 0.000 0.444 20 Y N -1.315 119.121 120.300 0.228 0.000 2.570 20 Y HA 0.744 5.296 4.550 0.002 0.000 0.345 20 Y C -1.253 174.582 175.900 -0.108 0.000 1.014 20 Y CA -1.552 56.524 58.100 -0.040 0.000 1.063 20 Y CB 1.683 39.854 38.460 -0.483 0.000 1.272 20 Y HN 0.597 nan 8.280 nan 0.000 0.477 21 R N 1.717 121.831 120.500 -0.643 0.000 2.500 21 R HA 0.417 4.758 4.340 0.002 0.000 0.299 21 R C -0.462 175.499 176.300 -0.565 0.000 1.038 21 R CA 0.235 55.789 56.100 -0.909 0.000 0.903 21 R CB 1.412 30.754 30.300 -1.596 0.000 1.177 21 R HN 1.056 nan 8.270 nan 0.000 0.455 22 S N 1.656 117.097 115.700 -0.430 0.000 2.502 22 S HA 0.229 4.700 4.470 0.002 0.000 0.228 22 S C 0.957 175.430 174.600 -0.212 0.000 1.061 22 S CA 0.302 58.385 58.200 -0.195 0.000 0.935 22 S CB 0.684 63.887 63.200 0.004 0.000 0.809 22 S HN 0.568 nan 8.310 nan 0.000 0.510 23 G N 1.589 110.232 108.800 -0.262 0.000 3.075 23 G HA2 0.415 4.377 3.960 0.002 0.000 0.156 23 G HA3 0.415 4.377 3.960 0.002 0.000 0.156 23 G C 0.883 175.632 174.900 -0.251 0.000 1.403 23 G CA 0.277 45.251 45.100 -0.209 0.000 1.033 23 G HN 0.529 nan 8.290 nan 0.000 0.589 24 S N -1.234 114.349 115.700 -0.196 0.000 2.558 24 S HA 0.309 4.780 4.470 0.002 0.000 0.217 24 S C 0.658 175.128 174.600 -0.215 0.000 0.975 24 S CA 0.267 58.357 58.200 -0.183 0.000 0.912 24 S CB 0.075 63.207 63.200 -0.113 0.000 0.776 24 S HN 0.309 nan 8.310 nan 0.000 0.526 25 S N 0.378 115.924 115.700 -0.256 0.000 2.549 25 S HA 0.525 4.996 4.470 0.002 0.000 0.280 25 S C -1.223 173.193 174.600 -0.307 0.000 1.109 25 S CA -0.971 57.097 58.200 -0.220 0.000 0.905 25 S CB 0.628 63.771 63.200 -0.096 0.000 1.081 25 S HN 0.500 nan 8.310 nan 0.000 0.477 26 W N 1.756 122.962 121.300 -0.157 0.000 2.190 26 W HA 0.556 5.218 4.660 0.002 0.000 0.330 26 W C 0.369 176.779 176.519 -0.182 0.000 1.299 26 W CA -0.061 57.173 57.345 -0.185 0.000 1.215 26 W CB 0.508 29.910 29.460 -0.095 0.000 1.147 26 W HN 0.723 nan 8.180 nan 0.000 0.563 27 A N 2.290 125.105 122.820 -0.008 0.000 2.398 27 A HA 0.367 4.688 4.320 0.002 0.000 0.301 27 A C -1.565 176.137 177.584 0.197 0.000 1.041 27 A CA -0.873 51.180 52.037 0.026 0.000 0.711 27 A CB 0.584 19.515 19.000 -0.115 0.000 1.240 27 A HN 0.736 nan 8.150 nan 0.000 0.420 28 H N 1.265 120.410 119.070 0.125 0.000 2.803 28 H HA 0.423 4.980 4.556 0.002 0.000 0.330 28 H C 0.902 176.367 175.328 0.229 0.000 1.057 28 H CA 1.564 57.691 56.048 0.132 0.000 1.458 28 H CB 1.229 30.995 29.762 0.008 0.000 1.470 28 H HN 0.593 nan 8.280 nan 0.000 0.560 29 T N 2.847 117.302 114.554 -0.166 0.000 3.028 29 T HA 0.237 4.588 4.350 0.002 0.000 0.250 29 T C -0.163 174.470 174.700 -0.111 0.000 0.979 29 T CA 0.517 62.629 62.100 0.020 0.000 1.004 29 T CB 0.163 69.097 68.868 0.109 0.000 1.120 29 T HN 0.616 nan 8.240 nan 0.000 0.482 30 c N -0.009 118.388 118.600 -0.338 0.000 3.340 30 c HA 0.851 5.423 4.570 0.002 0.000 0.333 30 c C 0.780 174.834 174.090 -0.061 0.000 1.464 30 c CA -0.872 55.385 56.329 -0.121 0.000 1.337 30 c CB 1.246 43.700 42.510 -0.093 0.000 1.740 30 c HN 0.578 nan 8.230 nan 0.000 0.450 31 G N -0.598 108.267 108.800 0.109 0.000 2.552 31 G HA2 0.791 4.752 3.960 0.002 0.000 0.318 31 G HA3 0.791 4.752 3.960 0.002 0.000 0.318 31 G C -0.478 174.474 174.900 0.087 0.000 1.240 31 G CA 0.113 45.336 45.100 0.206 0.000 1.002 31 G HN 1.408 nan 8.290 nan 0.000 0.493 32 G N -2.086 106.780 108.800 0.111 0.000 2.523 32 G HA2 0.535 4.496 3.960 0.002 0.000 0.291 32 G HA3 0.535 4.496 3.960 0.002 0.000 0.291 32 G C -1.356 173.591 174.900 0.078 0.000 1.450 32 G CA -0.396 44.738 45.100 0.057 0.000 0.790 32 G HN 0.681 nan 8.290 nan 0.000 0.496 33 T N 0.699 115.287 114.554 0.057 0.000 2.848 33 T HA 0.467 4.818 4.350 0.002 0.000 0.285 33 T C -0.621 174.129 174.700 0.083 0.000 0.995 33 T CA -0.392 61.751 62.100 0.073 0.000 0.970 33 T CB 1.696 70.589 68.868 0.042 0.000 0.976 33 T HN 0.553 nan 8.240 nan 0.000 0.441 34 L N 5.519 126.801 121.223 0.098 0.000 2.369 34 L HA 0.432 4.774 4.340 0.002 0.000 0.279 34 L C 0.832 177.760 176.870 0.096 0.000 1.108 34 L CA 0.162 55.059 54.840 0.096 0.000 0.852 34 L CB -0.108 42.006 42.059 0.092 0.000 1.169 34 L HN 0.777 nan 8.230 nan 0.000 0.452 35 I N 0.775 121.408 120.570 0.104 0.000 4.139 35 I HA 0.417 4.588 4.170 0.002 0.000 0.320 35 I C 0.414 176.588 176.117 0.094 0.000 1.290 35 I CA -0.169 61.181 61.300 0.084 0.000 1.253 35 I CB 0.039 38.073 38.000 0.057 0.000 1.122 35 I HN 0.388 nan 8.210 nan 0.000 0.421 36 R N 1.180 121.767 120.500 0.146 0.000 2.799 36 R HA 0.378 4.720 4.340 0.002 0.000 0.270 36 R C 0.167 176.549 176.300 0.136 0.000 1.010 36 R CA -0.577 55.622 56.100 0.165 0.000 0.916 36 R CB 1.203 31.684 30.300 0.301 0.000 1.228 36 R HN 0.078 nan 8.270 nan 0.000 0.469 37 Q N 0.794 120.653 119.800 0.099 0.000 2.291 37 Q HA -0.132 4.209 4.340 0.002 0.000 0.206 37 Q C 0.670 176.679 176.000 0.016 0.000 0.976 37 Q CA 1.540 57.375 55.803 0.052 0.000 0.875 37 Q CB 0.157 28.916 28.738 0.036 0.000 0.927 37 Q HN 0.439 nan 8.270 nan 0.000 0.450 38 N N -1.740 116.962 118.700 0.003 0.000 2.291 38 N HA 0.031 4.772 4.740 0.002 0.000 0.244 38 N C -1.349 173.952 175.510 -0.348 0.000 1.216 38 N CA -0.161 52.782 53.050 -0.178 0.000 0.879 38 N CB 0.074 38.400 38.487 -0.268 0.000 1.167 38 N HN 0.070 nan 8.380 nan 0.000 0.515 39 W N 0.274 121.562 121.300 -0.020 0.000 2.957 39 W HA 0.592 5.253 4.660 0.003 0.000 0.336 39 W C -1.001 175.504 176.519 -0.023 0.000 1.087 39 W CA -0.783 56.542 57.345 -0.032 0.000 1.235 39 W CB 2.031 31.461 29.460 -0.050 0.000 1.399 39 W HN -0.317 nan 8.180 nan 0.000 0.480 40 V N 4.673 124.726 119.914 0.232 0.000 2.588 40 V HA 0.415 4.536 4.120 0.002 0.000 0.304 40 V C -0.198 175.968 176.094 0.120 0.000 1.042 40 V CA -1.099 61.280 62.300 0.131 0.000 0.877 40 V CB 1.809 33.671 31.823 0.065 0.000 0.996 40 V HN 0.617 nan 8.190 nan 0.000 0.425 41 M N 4.511 124.162 119.600 0.085 0.000 2.144 41 M HA 0.585 5.066 4.480 0.002 0.000 0.356 41 M C -0.226 176.080 176.300 0.010 0.000 1.217 41 M CA 0.541 55.878 55.300 0.062 0.000 1.087 41 M CB 1.291 33.925 32.600 0.056 0.000 1.609 41 M HN 0.844 nan 8.290 nan 0.000 0.467 42 T N 2.816 117.352 114.554 -0.031 0.000 2.618 42 T HA 0.833 5.184 4.350 0.002 0.000 0.286 42 T C -1.653 172.934 174.700 -0.187 0.000 1.027 42 T CA -0.444 61.594 62.100 -0.105 0.000 1.063 42 T CB 1.400 70.187 68.868 -0.135 0.000 1.440 42 T HN 0.794 nan 8.240 nan 0.000 0.505 43 A N 0.389 123.032 122.820 -0.296 0.000 2.305 43 A HA 0.762 5.083 4.320 0.002 0.000 0.322 43 A C 1.368 178.613 177.584 -0.565 0.000 1.187 43 A CA 0.158 51.934 52.037 -0.435 0.000 0.825 43 A CB 0.656 19.357 19.000 -0.498 0.000 1.164 43 A HN 1.162 nan 8.150 nan 0.000 0.498 44 A N 1.331 123.727 122.820 -0.706 0.000 1.908 44 A HA -0.211 4.110 4.320 0.002 0.000 0.218 44 A C 1.803 178.937 177.584 -0.750 0.000 1.181 44 A CA 1.971 53.499 52.037 -0.849 0.000 0.627 44 A CB -1.167 16.965 19.000 -1.447 0.000 0.818 44 A HN 1.145 nan 8.150 nan 0.000 0.445 45 H N -1.919 116.669 119.070 -0.802 0.000 2.543 45 H HA -0.072 4.485 4.556 0.002 0.000 0.286 45 H C 1.660 176.929 175.328 -0.097 0.000 1.037 45 H CA 1.287 57.206 56.048 -0.215 0.000 1.250 45 H CB -0.502 29.260 29.762 -0.000 0.000 1.373 45 H HN 0.447 nan 8.280 nan 0.000 0.580 46 c N 1.075 119.377 118.600 -0.496 0.000 2.512 46 c HA 0.058 4.629 4.570 0.002 0.000 0.276 46 c C 2.325 176.321 174.090 -0.156 0.000 1.368 46 c CA 0.529 56.680 56.329 -0.297 0.000 1.755 46 c CB -0.188 42.096 42.510 -0.376 0.000 2.008 46 c HN 0.680 nan 8.230 nan 0.000 0.511 47 V N -0.883 118.881 119.914 -0.251 0.000 3.159 47 V HA 0.273 4.394 4.120 0.002 0.000 0.333 47 V C 0.466 176.538 176.094 -0.037 0.000 1.424 47 V CA 0.510 62.636 62.300 -0.290 0.000 1.125 47 V CB -0.553 30.908 31.823 -0.602 0.000 1.075 47 V HN 0.462 nan 8.190 nan 0.000 0.482 48 D N -0.513 119.926 120.400 0.065 0.000 2.342 48 D HA 0.175 4.816 4.640 0.002 0.000 0.221 48 D C 1.301 177.710 176.300 0.182 0.000 1.101 48 D CA 0.004 54.100 54.000 0.159 0.000 0.837 48 D CB 0.970 41.945 40.800 0.290 0.000 0.938 48 D HN 0.434 nan 8.370 nan 0.000 0.508 49 R N 0.041 120.658 120.500 0.194 0.000 2.712 49 R HA 0.205 4.546 4.340 0.002 0.000 0.132 49 R C -0.050 176.341 176.300 0.152 0.000 1.923 49 R CA -0.050 56.142 56.100 0.154 0.000 1.539 49 R CB -0.161 30.203 30.300 0.106 0.000 1.362 49 R HN -0.152 nan 8.270 nan 0.000 0.472 50 E N 1.145 121.409 120.200 0.105 0.000 2.521 50 E HA -0.163 4.189 4.350 0.002 0.000 0.269 50 E C 0.892 177.510 176.600 0.030 0.000 1.182 50 E CA 0.593 56.959 56.400 -0.057 0.000 1.053 50 E CB 0.159 29.594 29.700 -0.441 0.000 1.013 50 E HN 0.344 nan 8.360 nan 0.000 0.470 51 L N -0.134 121.047 121.223 -0.070 0.000 2.425 51 L HA 0.050 4.392 4.340 0.002 0.000 0.215 51 L C 0.578 177.455 176.870 0.012 0.000 1.065 51 L CA 0.688 55.539 54.840 0.019 0.000 0.842 51 L CB 0.520 42.584 42.059 0.009 0.000 1.033 51 L HN 0.282 nan 8.230 nan 0.000 0.474 52 T N 0.168 114.633 114.554 -0.149 0.000 2.786 52 T HA 0.528 4.879 4.350 0.002 0.000 0.283 52 T C -1.037 173.596 174.700 -0.111 0.000 0.992 52 T CA -0.159 61.912 62.100 -0.048 0.000 0.954 52 T CB 1.057 69.860 68.868 -0.107 0.000 0.934 52 T HN -0.223 nan 8.240 nan 0.000 0.440 53 F N 2.105 122.213 119.950 0.263 0.000 2.588 53 F HA 0.717 5.245 4.527 0.003 0.000 0.314 53 F C 0.256 176.215 175.800 0.265 0.000 1.069 53 F CA -1.185 56.995 58.000 0.300 0.000 0.931 53 F CB 2.095 41.193 39.000 0.164 0.000 1.260 53 F HN 0.458 nan 8.300 nan 0.000 0.465 54 R N 0.578 121.314 120.500 0.393 0.000 2.740 54 R HA 0.894 5.235 4.340 0.002 0.000 0.273 54 R C -2.534 173.788 176.300 0.037 0.000 0.998 54 R CA -0.871 55.277 56.100 0.081 0.000 0.900 54 R CB 1.891 31.994 30.300 -0.327 0.000 1.223 54 R HN 0.449 nan 8.270 nan 0.000 0.466 55 V N 2.288 122.192 119.914 -0.018 0.000 2.581 55 V HA 0.471 4.592 4.120 0.002 0.000 0.303 55 V C -0.668 175.358 176.094 -0.113 0.000 1.041 55 V CA -0.746 61.534 62.300 -0.034 0.000 0.907 55 V CB 2.104 33.919 31.823 -0.012 0.000 0.994 55 V HN 0.596 nan 8.190 nan 0.000 0.442 56 V N 5.546 125.370 119.914 -0.151 0.000 2.378 56 V HA 0.505 4.626 4.120 0.002 0.000 0.288 56 V C -0.081 175.918 176.094 -0.159 0.000 1.016 56 V CA -0.606 61.511 62.300 -0.304 0.000 0.840 56 V CB 1.581 33.149 31.823 -0.425 0.000 0.994 56 V HN 0.718 nan 8.190 nan 0.000 0.431 57 V N 1.670 121.500 119.914 -0.141 0.000 2.834 57 V HA 0.979 5.100 4.120 0.002 0.000 0.313 57 V C 1.074 177.166 176.094 -0.004 0.000 1.060 57 V CA 0.093 62.385 62.300 -0.013 0.000 0.989 57 V CB 1.090 32.916 31.823 0.005 0.000 1.041 57 V HN 1.480 nan 8.190 nan 0.000 0.459 58 G N 0.992 109.858 108.800 0.109 0.000 2.203 58 G HA2 -0.256 3.705 3.960 0.002 0.000 0.263 58 G HA3 -0.256 3.705 3.960 0.002 0.000 0.263 58 G C 0.002 175.014 174.900 0.187 0.000 1.012 58 G CA 0.744 45.951 45.100 0.179 0.000 0.749 58 G HN 1.348 nan 8.290 nan 0.000 0.512 59 E N -1.141 119.177 120.200 0.197 0.000 2.319 59 E HA 0.688 5.039 4.350 0.002 0.000 0.268 59 E C 0.749 177.663 176.600 0.524 0.000 1.050 59 E CA -0.475 56.054 56.400 0.215 0.000 0.878 59 E CB 0.893 30.593 29.700 0.001 0.000 1.066 59 E HN 0.440 nan 8.360 nan 0.000 0.406 60 H N 1.603 120.898 119.070 0.376 0.000 1.690 60 H HA 0.279 4.836 4.556 0.002 0.000 0.146 60 H C -0.692 174.911 175.328 0.457 0.000 1.057 60 H CA -0.089 56.231 56.048 0.455 0.000 1.041 60 H CB 0.211 30.131 29.762 0.264 0.000 0.775 60 H HN 0.394 nan 8.280 nan 0.000 0.305 61 N N 1.860 120.720 118.700 0.268 0.000 2.457 61 N HA 0.116 4.857 4.740 0.002 0.000 0.250 61 N C 0.636 176.173 175.510 0.044 0.000 0.982 61 N CA -0.036 53.096 53.050 0.137 0.000 0.941 61 N CB 1.048 39.636 38.487 0.168 0.000 1.120 61 N HN 0.471 nan 8.380 nan 0.000 0.505 62 L N 2.929 124.113 121.223 -0.064 0.000 2.275 62 L HA -0.055 4.286 4.340 0.002 0.000 0.215 62 L C 0.547 177.387 176.870 -0.049 0.000 1.119 62 L CA 1.019 55.758 54.840 -0.169 0.000 0.790 62 L CB -0.107 41.772 42.059 -0.300 0.000 0.919 62 L HN 0.531 nan 8.230 nan 0.000 0.443 63 N N -1.060 117.639 118.700 -0.002 0.000 2.275 63 N HA 0.129 4.870 4.740 0.002 0.000 0.236 63 N C -0.585 174.947 175.510 0.037 0.000 1.154 63 N CA -0.168 52.894 53.050 0.020 0.000 0.866 63 N CB 0.613 39.113 38.487 0.022 0.000 1.093 63 N HN 0.101 nan 8.380 nan 0.000 0.515 64 Q N 0.307 120.136 119.800 0.050 0.000 2.479 64 Q HA 0.161 4.502 4.340 0.002 0.000 0.276 64 Q C -1.528 174.515 176.000 0.072 0.000 0.989 64 Q CA -0.695 55.143 55.803 0.059 0.000 0.864 64 Q CB 1.260 30.043 28.738 0.075 0.000 1.444 64 Q HN 0.082 nan 8.270 nan 0.000 0.388 65 N N 0.837 119.574 118.700 0.062 0.000 2.468 65 N HA 0.033 4.774 4.740 0.002 0.000 0.265 65 N C -0.328 175.223 175.510 0.068 0.000 1.199 65 N CA 0.709 53.797 53.050 0.064 0.000 0.928 65 N CB 0.498 39.013 38.487 0.045 0.000 1.059 65 N HN 0.401 nan 8.380 nan 0.000 0.467 66 D N 1.778 122.224 120.400 0.077 0.000 2.433 66 D HA 0.235 4.877 4.640 0.002 0.000 0.211 66 D C 1.044 177.357 176.300 0.021 0.000 1.114 66 D CA 0.549 54.599 54.000 0.083 0.000 0.837 66 D CB -0.065 40.828 40.800 0.154 0.000 0.984 66 D HN 0.737 nan 8.370 nan 0.000 0.505 67 G N 1.028 109.838 108.800 0.017 0.000 2.225 67 G HA2 -0.361 3.600 3.960 0.002 0.000 0.272 67 G HA3 -0.361 3.600 3.960 0.002 0.000 0.272 67 G C 1.157 176.021 174.900 -0.061 0.000 0.996 67 G CA 1.543 46.633 45.100 -0.016 0.000 0.710 67 G HN 0.451 nan 8.290 nan 0.000 0.522 68 T N -3.015 111.500 114.554 -0.065 0.000 3.043 68 T HA 0.457 4.808 4.350 0.002 0.000 0.272 68 T C 0.433 175.107 174.700 -0.042 0.000 0.990 68 T CA 0.470 62.497 62.100 -0.121 0.000 0.897 68 T CB 0.792 69.485 68.868 -0.291 0.000 1.111 68 T HN 0.328 nan 8.240 nan 0.000 0.529 69 E N 2.006 122.187 120.200 -0.030 0.000 2.383 69 E HA 0.486 4.837 4.350 0.002 0.000 0.264 69 E C -0.271 176.243 176.600 -0.143 0.000 1.050 69 E CA -0.028 56.301 56.400 -0.118 0.000 0.896 69 E CB 0.498 30.066 29.700 -0.220 0.000 0.982 69 E HN 0.432 nan 8.360 nan 0.000 0.424 70 Q N 1.465 121.109 119.800 -0.260 0.000 2.304 70 Q HA 0.356 4.697 4.340 0.002 0.000 0.270 70 Q C -1.345 174.462 176.000 -0.323 0.000 1.035 70 Q CA -0.672 55.035 55.803 -0.161 0.000 0.781 70 Q CB 1.422 30.118 28.738 -0.069 0.000 1.261 70 Q HN 0.501 nan 8.270 nan 0.000 0.444 71 Y N 0.627 120.874 120.300 -0.088 0.000 2.360 71 Y HA 0.671 5.222 4.550 0.002 0.000 0.337 71 Y C -0.105 175.723 175.900 -0.119 0.000 1.039 71 Y CA -0.857 57.159 58.100 -0.140 0.000 1.109 71 Y CB 1.764 40.100 38.460 -0.206 0.000 1.201 71 Y HN 0.355 nan 8.280 nan 0.000 0.458 72 V N 1.698 121.614 119.914 0.002 0.000 3.048 72 V HA 0.839 4.960 4.120 0.002 0.000 0.303 72 V C -0.299 175.785 176.094 -0.018 0.000 1.214 72 V CA -0.610 61.683 62.300 -0.011 0.000 0.984 72 V CB 2.167 33.975 31.823 -0.025 0.000 1.054 72 V HN 0.910 nan 8.190 nan 0.000 0.430 73 G N 2.937 111.739 108.800 0.003 0.000 2.507 73 G HA2 0.531 4.492 3.960 0.002 0.000 0.271 73 G HA3 0.531 4.492 3.960 0.002 0.000 0.271 73 G C -0.743 174.176 174.900 0.032 0.000 1.189 73 G CA -0.412 44.715 45.100 0.045 0.000 0.859 73 G HN 0.898 nan 8.290 nan 0.000 0.542 74 V N 1.765 121.728 119.914 0.082 0.000 2.406 74 V HA 0.140 4.262 4.120 0.002 0.000 0.272 74 V C 1.153 177.268 176.094 0.034 0.000 1.043 74 V CA -0.281 62.044 62.300 0.041 0.000 0.915 74 V CB 1.394 33.272 31.823 0.092 0.000 0.988 74 V HN 0.939 nan 8.190 nan 0.000 0.466 75 Q N 4.377 124.154 119.800 -0.039 0.000 2.204 75 Q HA 0.104 4.445 4.340 0.002 0.000 0.198 75 Q C 0.629 176.614 176.000 -0.025 0.000 0.946 75 Q CA 0.966 56.747 55.803 -0.036 0.000 0.859 75 Q CB 0.522 29.207 28.738 -0.088 0.000 0.946 75 Q HN 0.691 nan 8.270 nan 0.000 0.474 76 K N 0.149 120.516 120.400 -0.055 0.000 2.523 76 K HA 0.429 4.750 4.320 0.002 0.000 0.257 76 K C -1.648 174.960 176.600 0.012 0.000 0.932 76 K CA -0.463 55.818 56.287 -0.010 0.000 0.812 76 K CB 1.589 34.082 32.500 -0.012 0.000 1.326 76 K HN 0.026 nan 8.250 nan 0.000 0.433 77 I N 3.973 124.570 120.570 0.045 0.000 2.355 77 I HA 0.258 4.429 4.170 0.002 0.000 0.288 77 I C -0.721 175.451 176.117 0.092 0.000 0.999 77 I CA -1.065 60.260 61.300 0.040 0.000 1.163 77 I CB 1.897 39.895 38.000 -0.004 0.000 1.316 77 I HN 0.226 nan 8.210 nan 0.000 0.454 78 V N 7.679 127.675 119.914 0.137 0.000 2.257 78 V HA 0.257 4.378 4.120 0.002 0.000 0.269 78 V C 0.198 176.426 176.094 0.223 0.000 1.040 78 V CA -0.610 61.788 62.300 0.163 0.000 0.813 78 V CB 1.190 33.098 31.823 0.142 0.000 1.065 78 V HN 0.394 nan 8.190 nan 0.000 0.457 79 V N 3.313 123.344 119.914 0.195 0.000 2.607 79 V HA 0.231 4.352 4.120 0.002 0.000 0.289 79 V C 0.455 176.732 176.094 0.305 0.000 1.053 79 V CA -0.643 61.773 62.300 0.193 0.000 0.996 79 V CB 1.139 33.039 31.823 0.128 0.000 0.995 79 V HN 0.905 nan 8.190 nan 0.000 0.476 80 H N 6.472 125.614 119.070 0.121 0.000 3.034 80 H HA 0.051 4.608 4.556 0.002 0.000 0.324 80 H C -1.728 173.670 175.328 0.117 0.000 1.015 80 H CA -0.702 55.330 56.048 -0.028 0.000 1.429 80 H CB 1.115 30.561 29.762 -0.526 0.000 1.429 80 H HN 0.413 nan 8.280 nan 0.000 0.585 81 P HA -0.200 nan 4.420 nan 0.000 0.218 81 P C 0.403 177.961 177.300 0.430 0.000 1.148 81 P CA 1.545 64.774 63.100 0.215 0.000 0.822 81 P CB 0.074 31.845 31.700 0.119 0.000 0.784 82 Y N -3.254 117.151 120.300 0.175 0.000 2.546 82 Y HA -0.035 4.515 4.550 0.001 0.000 0.287 82 Y C 1.429 177.280 175.900 -0.081 0.000 1.158 82 Y CA -1.098 56.882 58.100 -0.201 0.000 1.307 82 Y CB -0.133 37.742 38.460 -0.974 0.000 1.036 82 Y HN 0.078 nan 8.280 nan 0.000 0.532 83 W N 3.226 124.619 121.300 0.156 0.000 2.193 83 W HA -0.007 4.653 4.660 0.001 0.000 0.338 83 W C -0.823 175.755 176.519 0.097 0.000 1.310 83 W CA 0.058 57.486 57.345 0.139 0.000 1.243 83 W CB 0.598 30.125 29.460 0.112 0.000 1.165 83 W HN 0.027 nan 8.180 nan 0.000 0.566 84 N N 4.315 122.395 118.700 -1.033 0.000 2.524 84 N HA 0.119 4.860 4.740 0.002 0.000 0.261 84 N C -0.615 174.054 175.510 -1.401 0.000 0.998 84 N CA -0.284 52.231 53.050 -0.892 0.000 0.915 84 N CB 0.939 39.135 38.487 -0.485 0.000 1.187 84 N HN 0.372 nan 8.380 nan 0.000 0.507 85 T N 1.197 115.228 114.554 -0.872 0.000 2.903 85 T HA -0.009 4.342 4.350 0.002 0.000 0.299 85 T C -0.054 174.483 174.700 -0.271 0.000 1.041 85 T CA 0.219 62.143 62.100 -0.294 0.000 1.138 85 T CB 0.080 68.963 68.868 0.025 0.000 1.040 85 T HN 0.647 nan 8.240 nan 0.000 0.524 86 D N -0.002 120.377 120.400 -0.035 0.000 2.945 86 D HA -0.147 4.495 4.640 0.002 0.000 0.225 86 D C -0.350 175.843 176.300 -0.177 0.000 1.158 86 D CA 1.394 55.364 54.000 -0.049 0.000 0.805 86 D CB -0.962 39.811 40.800 -0.046 0.000 1.098 86 D HN 0.889 nan 8.370 nan 0.000 0.426 87 D N 0.135 120.320 120.400 -0.358 0.000 2.517 87 D HA 0.180 4.821 4.640 0.002 0.000 0.263 87 D C 1.329 177.464 176.300 -0.274 0.000 1.233 87 D CA -0.343 53.447 54.000 -0.350 0.000 0.849 87 D CB 0.665 41.221 40.800 -0.407 0.000 1.261 87 D HN -0.047 nan 8.370 nan 0.000 0.516 88 V N 0.789 120.646 119.914 -0.096 0.000 2.667 88 V HA 0.081 4.202 4.120 0.002 0.000 0.252 88 V C 2.208 178.190 176.094 -0.186 0.000 1.065 88 V CA 1.391 63.704 62.300 0.021 0.000 1.083 88 V CB -0.717 31.023 31.823 -0.138 0.000 0.692 88 V HN 0.334 nan 8.190 nan 0.000 0.468 89 A N 1.095 123.719 122.820 -0.327 0.000 1.902 89 A HA 0.037 4.358 4.320 0.002 0.000 0.217 89 A C 2.436 179.958 177.584 -0.104 0.000 1.181 89 A CA 2.253 54.122 52.037 -0.279 0.000 0.623 89 A CB -1.006 17.856 19.000 -0.230 0.000 0.818 89 A HN 0.959 nan 8.150 nan 0.000 0.443 90 A N -1.633 121.144 122.820 -0.072 0.000 2.119 90 A HA 0.416 4.737 4.320 0.002 0.000 0.217 90 A C 1.701 179.290 177.584 0.009 0.000 1.153 90 A CA 1.617 53.651 52.037 -0.005 0.000 0.692 90 A CB -1.079 17.927 19.000 0.010 0.000 0.799 90 A HN 2.167 nan 8.150 nan 0.000 0.458 91 G N -2.558 106.270 108.800 0.047 0.000 2.587 91 G HA2 -0.052 3.910 3.960 0.002 0.000 0.212 91 G HA3 -0.052 3.910 3.960 0.002 0.000 0.212 91 G C 0.130 175.132 174.900 0.169 0.000 1.327 91 G CA -0.052 45.039 45.100 -0.015 0.000 0.898 91 G HN 1.155 nan 8.290 nan 0.000 0.551 92 Y N -1.632 118.712 120.300 0.073 0.000 4.272 92 Y HA -0.155 4.397 4.550 0.003 0.000 0.232 92 Y C 0.927 176.748 175.900 -0.132 0.000 1.149 92 Y CA 1.029 59.034 58.100 -0.158 0.000 1.961 92 Y CB -1.782 36.624 38.460 -0.091 0.000 1.611 92 Y HN 0.773 nan 8.280 nan 0.000 0.682 93 D N 1.700 122.065 120.400 -0.059 0.000 2.608 93 D HA 0.437 5.078 4.640 0.002 0.000 0.224 93 D C -0.011 175.991 176.300 -0.497 0.000 1.123 93 D CA 0.468 54.236 54.000 -0.386 0.000 1.030 93 D CB -0.374 40.333 40.800 -0.155 0.000 1.093 93 D HN 0.479 nan 8.370 nan 0.000 0.497 94 I N 0.662 120.895 120.570 -0.562 0.000 2.841 94 I HA 0.663 4.835 4.170 0.002 0.000 0.298 94 I C -1.821 174.117 176.117 -0.300 0.000 1.304 94 I CA -0.632 60.374 61.300 -0.490 0.000 1.019 94 I CB 1.808 39.355 38.000 -0.756 0.000 1.282 94 I HN 0.221 nan 8.210 nan 0.000 0.432 95 A N 6.852 129.645 122.820 -0.046 0.000 2.604 95 A HA 0.755 5.076 4.320 0.002 0.000 0.295 95 A C -2.186 175.534 177.584 0.228 0.000 1.067 95 A CA -0.542 51.593 52.037 0.164 0.000 0.683 95 A CB 1.785 20.751 19.000 -0.058 0.000 1.281 95 A HN 0.593 nan 8.150 nan 0.000 0.407 96 L N 1.699 123.069 121.223 0.245 0.000 2.341 96 L HA 0.540 4.881 4.340 0.002 0.000 0.278 96 L C -1.065 175.962 176.870 0.262 0.000 1.005 96 L CA -0.565 54.388 54.840 0.188 0.000 0.818 96 L CB 1.601 43.643 42.059 -0.028 0.000 1.259 96 L HN 0.633 nan 8.230 nan 0.000 0.418 97 L N 3.744 125.106 121.223 0.232 0.000 2.296 97 L HA 0.536 4.878 4.340 0.002 0.000 0.286 97 L C 0.006 176.863 176.870 -0.021 0.000 1.023 97 L CA -0.536 54.358 54.840 0.091 0.000 0.812 97 L CB 1.659 43.706 42.059 -0.020 0.000 1.223 97 L HN 0.548 nan 8.230 nan 0.000 0.421 98 R N 3.768 124.076 120.500 -0.320 0.000 2.202 98 R HA 0.495 4.836 4.340 0.002 0.000 0.334 98 R C -0.705 175.315 176.300 -0.468 0.000 1.036 98 R CA -0.534 55.010 56.100 -0.927 0.000 0.878 98 R CB 0.620 30.261 30.300 -1.099 0.000 1.067 98 R HN 0.599 nan 8.270 nan 0.000 0.457 99 L N 4.103 125.076 121.223 -0.417 0.000 2.439 99 L HA 0.171 4.512 4.340 0.002 0.000 0.269 99 L C 1.673 178.427 176.870 -0.193 0.000 1.179 99 L CA -0.207 54.500 54.840 -0.222 0.000 0.828 99 L CB 0.999 42.962 42.059 -0.160 0.000 1.106 99 L HN 0.845 nan 8.230 nan 0.000 0.467 100 A N 2.855 125.610 122.820 -0.108 0.000 2.032 100 A HA -0.147 4.174 4.320 0.002 0.000 0.221 100 A C 0.737 178.273 177.584 -0.080 0.000 1.165 100 A CA 1.610 53.601 52.037 -0.076 0.000 0.645 100 A CB -0.344 18.637 19.000 -0.031 0.000 0.807 100 A HN 0.879 nan 8.150 nan 0.000 0.453 101 Q N -3.120 116.629 119.800 -0.085 0.000 2.702 101 Q HA 0.526 4.867 4.340 0.002 0.000 0.289 101 Q C -1.092 174.865 176.000 -0.072 0.000 0.923 101 Q CA -0.729 55.031 55.803 -0.070 0.000 0.787 101 Q CB 0.648 29.361 28.738 -0.041 0.000 1.476 101 Q HN -0.014 nan 8.270 nan 0.000 0.402 102 S N 1.009 116.675 115.700 -0.057 0.000 2.549 102 S HA 0.389 4.860 4.470 0.002 0.000 0.279 102 S C 0.459 175.046 174.600 -0.023 0.000 1.321 102 S CA -0.565 57.609 58.200 -0.042 0.000 1.054 102 S CB 0.778 63.964 63.200 -0.025 0.000 0.899 102 S HN 0.512 nan 8.310 nan 0.000 0.497 103 V N 1.757 121.661 119.914 -0.016 0.000 3.133 103 V HA 0.481 4.602 4.120 0.002 0.000 0.305 103 V C 0.416 176.513 176.094 0.005 0.000 1.084 103 V CA -0.593 61.703 62.300 -0.006 0.000 1.089 103 V CB 0.558 32.380 31.823 -0.002 0.000 1.073 103 V HN 0.695 nan 8.190 nan 0.000 0.477 104 T N 4.551 119.109 114.554 0.007 0.000 2.743 104 T HA 0.522 4.874 4.350 0.002 0.000 0.293 104 T C -0.032 174.681 174.700 0.022 0.000 0.945 104 T CA -0.197 61.910 62.100 0.012 0.000 1.030 104 T CB 0.319 69.192 68.868 0.007 0.000 0.912 104 T HN 0.563 nan 8.240 nan 0.000 0.483 105 L N 4.862 126.101 121.223 0.027 0.000 2.417 105 L HA 0.501 4.842 4.340 0.002 0.000 0.268 105 L C 0.539 177.433 176.870 0.039 0.000 1.158 105 L CA -0.475 54.388 54.840 0.038 0.000 0.819 105 L CB 0.364 42.446 42.059 0.037 0.000 1.112 105 L HN 0.810 nan 8.230 nan 0.000 0.458 106 N N -1.073 117.661 118.700 0.056 0.000 3.387 106 N HA 0.116 4.858 4.740 0.002 0.000 0.294 106 N C -0.050 175.520 175.510 0.100 0.000 1.519 106 N CA -0.520 52.569 53.050 0.064 0.000 0.875 106 N CB 0.445 38.963 38.487 0.051 0.000 1.657 106 N HN 0.196 nan 8.380 nan 0.000 0.527 107 S N -1.225 114.554 115.700 0.131 0.000 2.392 107 S HA -0.162 4.310 4.470 0.002 0.000 0.232 107 S C 0.992 175.714 174.600 0.203 0.000 1.041 107 S CA 1.459 59.759 58.200 0.167 0.000 1.026 107 S CB -0.711 62.627 63.200 0.231 0.000 0.845 107 S HN 0.529 nan 8.310 nan 0.000 0.465 108 Y N 0.087 120.384 120.300 -0.005 0.000 2.482 108 Y HA 0.255 4.807 4.550 0.003 0.000 0.270 108 Y C 0.128 176.044 175.900 0.027 0.000 1.152 108 Y CA -0.242 57.862 58.100 0.007 0.000 1.292 108 Y CB 0.667 39.131 38.460 0.007 0.000 1.070 108 Y HN -0.020 nan 8.280 nan 0.000 0.528 109 V N 1.553 121.563 119.914 0.161 0.000 2.385 109 V HA 0.280 4.401 4.120 0.002 0.000 0.277 109 V C -0.713 175.429 176.094 0.081 0.000 1.012 109 V CA -0.761 61.604 62.300 0.107 0.000 0.832 109 V CB 1.074 32.947 31.823 0.084 0.000 1.028 109 V HN 0.090 nan 8.190 nan 0.000 0.436 110 Q N 3.181 123.026 119.800 0.076 0.000 2.433 110 Q HA 0.686 5.028 4.340 0.002 0.000 0.279 110 Q C -1.025 175.021 176.000 0.077 0.000 1.105 110 Q CA -0.998 54.844 55.803 0.066 0.000 0.815 110 Q CB 3.258 32.027 28.738 0.052 0.000 1.403 110 Q HN 0.549 nan 8.270 nan 0.000 0.435 111 L N 0.723 121.988 121.223 0.071 0.000 2.417 111 L HA 0.394 4.736 4.340 0.002 0.000 0.268 111 L C 0.768 177.691 176.870 0.088 0.000 1.158 111 L CA -0.418 54.468 54.840 0.077 0.000 0.819 111 L CB 0.231 42.330 42.059 0.065 0.000 1.112 111 L HN 0.690 nan 8.230 nan 0.000 0.458 112 G N 1.797 110.656 108.800 0.098 0.000 2.372 112 G HA2 0.438 4.399 3.960 0.002 0.000 0.283 112 G HA3 0.438 4.399 3.960 0.002 0.000 0.283 112 G C -0.421 174.532 174.900 0.088 0.000 1.177 112 G CA -0.402 44.768 45.100 0.117 0.000 0.842 112 G HN 0.322 nan 8.290 nan 0.000 0.503 113 V N 3.660 123.634 119.914 0.100 0.000 2.461 113 V HA 0.237 4.358 4.120 0.002 0.000 0.275 113 V C 0.555 176.675 176.094 0.044 0.000 1.047 113 V CA -0.266 62.075 62.300 0.069 0.000 0.955 113 V CB 0.802 32.673 31.823 0.080 0.000 0.988 113 V HN 0.486 nan 8.190 nan 0.000 0.471 114 L N 6.791 128.016 121.223 0.004 0.000 2.360 114 L HA 0.520 4.862 4.340 0.002 0.000 0.271 114 L C -2.212 174.604 176.870 -0.089 0.000 1.057 114 L CA -1.832 52.978 54.840 -0.049 0.000 0.803 114 L CB 1.100 43.138 42.059 -0.034 0.000 1.207 114 L HN 0.430 nan 8.230 nan 0.000 0.445 115 P HA 0.243 nan 4.420 nan 0.000 0.277 115 P C -0.865 176.370 177.300 -0.109 0.000 1.240 115 P CA -0.621 62.347 63.100 -0.221 0.000 0.798 115 P CB 0.514 31.863 31.700 -0.585 0.000 0.979 116 R N 1.161 121.629 120.500 -0.053 0.000 2.679 116 R HA 0.333 4.675 4.340 0.002 0.000 0.268 116 R C 0.369 176.652 176.300 -0.028 0.000 1.044 116 R CA -0.327 55.756 56.100 -0.028 0.000 1.105 116 R CB 0.014 30.308 30.300 -0.010 0.000 0.989 116 R HN 0.546 nan 8.270 nan 0.000 0.447 117 A N 1.538 124.346 122.820 -0.020 0.000 2.584 117 A HA 0.241 4.562 4.320 0.002 0.000 0.239 117 A C 1.453 179.026 177.584 -0.018 0.000 1.043 117 A CA 0.891 52.918 52.037 -0.017 0.000 0.756 117 A CB -0.606 18.386 19.000 -0.013 0.000 0.963 117 A HN 0.972 nan 8.150 nan 0.000 0.511 118 G N 2.165 110.951 108.800 -0.024 0.000 2.184 118 G HA2 -0.243 3.718 3.960 0.002 0.000 0.264 118 G HA3 -0.243 3.718 3.960 0.002 0.000 0.264 118 G C 0.513 175.409 174.900 -0.007 0.000 0.975 118 G CA 0.692 45.778 45.100 -0.024 0.000 0.642 118 G HN 1.322 nan 8.290 nan 0.000 0.536 119 T N 1.141 115.698 114.554 0.005 0.000 2.902 119 T HA 0.499 4.850 4.350 0.002 0.000 0.301 119 T C 0.444 175.191 174.700 0.077 0.000 1.012 119 T CA 0.642 62.768 62.100 0.043 0.000 1.151 119 T CB 0.968 69.875 68.868 0.066 0.000 0.946 119 T HN 0.380 nan 8.240 nan 0.000 0.542 120 I N 3.346 123.954 120.570 0.063 0.000 2.619 120 I HA 0.389 4.560 4.170 0.002 0.000 0.292 120 I C -0.333 175.795 176.117 0.018 0.000 1.100 120 I CA -0.933 60.395 61.300 0.047 0.000 1.043 120 I CB 1.952 39.960 38.000 0.013 0.000 1.239 120 I HN 0.351 nan 8.210 nan 0.000 0.420 121 L N 4.083 125.290 121.223 -0.026 0.000 2.416 121 L HA 0.658 5.000 4.340 0.002 0.000 0.262 121 L C 0.650 177.489 176.870 -0.052 0.000 1.093 121 L CA -0.706 54.092 54.840 -0.071 0.000 0.801 121 L CB 1.117 43.073 42.059 -0.173 0.000 1.191 121 L HN 0.648 nan 8.230 nan 0.000 0.459 122 A N 1.383 124.172 122.820 -0.052 0.000 2.425 122 A HA 0.078 4.400 4.320 0.002 0.000 0.242 122 A C 0.199 177.755 177.584 -0.046 0.000 1.077 122 A CA -0.268 51.746 52.037 -0.038 0.000 0.781 122 A CB -0.018 18.962 19.000 -0.034 0.000 1.020 122 A HN 0.888 nan 8.150 nan 0.000 0.494 123 N N 0.967 119.647 118.700 -0.034 0.000 2.407 123 N HA -0.114 4.627 4.740 0.002 0.000 0.250 123 N C 0.479 175.967 175.510 -0.037 0.000 1.236 123 N CA 1.112 54.140 53.050 -0.036 0.000 0.879 123 N CB -0.058 38.411 38.487 -0.031 0.000 1.088 123 N HN 0.891 nan 8.380 nan 0.000 0.450 124 N N 0.863 119.539 118.700 -0.040 0.000 2.776 124 N HA -0.195 4.546 4.740 0.002 0.000 0.250 124 N C -1.265 174.208 175.510 -0.063 0.000 1.112 124 N CA 0.049 53.077 53.050 -0.037 0.000 0.733 124 N CB -0.724 37.760 38.487 -0.005 0.000 1.097 124 N HN 0.355 nan 8.380 nan 0.000 0.558 125 S N 1.261 116.902 115.700 -0.099 0.000 2.548 125 S HA 0.261 4.732 4.470 0.002 0.000 0.277 125 S C -2.138 172.347 174.600 -0.192 0.000 1.315 125 S CA -0.735 57.389 58.200 -0.127 0.000 1.050 125 S CB 1.241 64.349 63.200 -0.153 0.000 0.918 125 S HN 0.184 nan 8.310 nan 0.000 0.497 126 P HA 0.279 nan 4.420 nan 0.000 0.271 126 P C -0.876 176.253 177.300 -0.285 0.000 1.220 126 P CA -0.204 62.708 63.100 -0.313 0.000 0.768 126 P CB 0.207 31.862 31.700 -0.075 0.000 0.848 127 c N 3.001 121.308 118.600 -0.489 0.000 3.236 127 c HA 0.610 5.181 4.570 0.002 0.000 0.312 127 c C -1.078 172.747 174.090 -0.442 0.000 1.374 127 c CA -0.366 55.794 56.329 -0.281 0.000 1.455 127 c CB 1.500 43.829 42.510 -0.303 0.000 1.834 127 c HN 0.499 nan 8.230 nan 0.000 0.460 128 Y N 0.823 121.027 120.300 -0.161 0.000 2.386 128 Y HA 0.647 5.199 4.550 0.003 0.000 0.334 128 Y C -0.185 175.535 175.900 -0.300 0.000 1.002 128 Y CA -0.722 57.247 58.100 -0.217 0.000 1.068 128 Y CB 1.393 39.662 38.460 -0.318 0.000 1.203 128 Y HN 0.672 nan 8.280 nan 0.000 0.443 129 I N 4.053 124.606 120.570 -0.028 0.000 2.437 129 I HA 0.653 4.824 4.170 0.002 0.000 0.298 129 I C -0.526 175.488 176.117 -0.170 0.000 0.984 129 I CA -0.176 61.076 61.300 -0.080 0.000 1.214 129 I CB 1.107 39.156 38.000 0.082 0.000 1.365 129 I HN 0.764 nan 8.210 nan 0.000 0.469 130 T N 2.733 117.143 114.554 -0.240 0.000 2.900 130 T HA 0.937 5.288 4.350 0.002 0.000 0.295 130 T C -0.385 174.164 174.700 -0.252 0.000 1.044 130 T CA -0.542 61.351 62.100 -0.345 0.000 0.995 130 T CB 1.860 70.368 68.868 -0.601 0.000 1.072 130 T HN 1.082 nan 8.240 nan 0.000 0.473 131 G N -0.036 108.556 108.800 -0.347 0.000 2.316 131 G HA2 0.365 4.326 3.960 0.002 0.000 0.296 131 G HA3 0.365 4.326 3.960 0.002 0.000 0.296 131 G C -1.125 173.556 174.900 -0.366 0.000 1.399 131 G CA -0.841 44.092 45.100 -0.278 0.000 0.833 131 G HN 0.667 nan 8.290 nan 0.000 0.565 132 W N 1.087 122.342 121.300 -0.074 0.000 3.123 132 W HA 0.359 5.021 4.660 0.003 0.000 0.383 132 W C 1.240 177.672 176.519 -0.145 0.000 1.102 132 W CA -0.072 57.143 57.345 -0.217 0.000 1.865 132 W CB 0.739 29.861 29.460 -0.563 0.000 1.111 132 W HN 0.844 nan 8.180 nan 0.000 0.621 133 G N 1.085 109.974 108.800 0.148 0.000 2.712 133 G HA2 0.192 4.153 3.960 0.002 0.000 0.258 133 G HA3 0.192 4.153 3.960 0.002 0.000 0.258 133 G C 0.200 175.161 174.900 0.101 0.000 1.241 133 G CA -0.642 44.550 45.100 0.154 0.000 0.923 133 G HN -0.048 nan 8.290 nan 0.000 0.548 134 L N 0.121 121.405 121.223 0.101 0.000 2.578 134 L HA -0.010 4.331 4.340 0.002 0.000 0.279 134 L C 1.996 178.901 176.870 0.058 0.000 1.227 134 L CA 0.575 55.462 54.840 0.078 0.000 0.900 134 L CB 0.330 42.434 42.059 0.076 0.000 1.144 134 L HN 0.802 nan 8.230 nan 0.000 0.496 135 T N -0.531 114.052 114.554 0.049 0.000 3.100 135 T HA 0.142 4.493 4.350 0.002 0.000 0.253 135 T C 0.736 175.459 174.700 0.038 0.000 1.118 135 T CA -0.026 62.097 62.100 0.038 0.000 1.058 135 T CB 0.202 69.090 68.868 0.033 0.000 0.953 135 T HN 0.462 nan 8.240 nan 0.000 0.515 136 R N 0.876 121.401 120.500 0.042 0.000 2.626 136 R HA 0.385 4.726 4.340 0.002 0.000 0.274 136 R C -0.983 175.343 176.300 0.042 0.000 1.031 136 R CA -0.481 55.642 56.100 0.039 0.000 0.898 136 R CB 1.432 31.753 30.300 0.034 0.000 1.222 136 R HN 0.115 nan 8.270 nan 0.000 0.455 137 T N 3.416 117.994 114.554 0.040 0.000 2.905 137 T HA -0.028 4.323 4.350 0.002 0.000 0.299 137 T C 0.747 175.472 174.700 0.041 0.000 1.024 137 T CA 0.596 62.722 62.100 0.042 0.000 1.151 137 T CB -0.056 68.834 68.868 0.037 0.000 0.987 137 T HN 0.525 nan 8.240 nan 0.000 0.535 138 N N 0.269 118.997 118.700 0.046 0.000 2.778 138 N HA -0.150 4.591 4.740 0.002 0.000 0.249 138 N C 0.695 176.232 175.510 0.044 0.000 1.069 138 N CA 1.307 54.383 53.050 0.044 0.000 0.831 138 N CB -1.406 37.102 38.487 0.036 0.000 1.142 138 N HN 0.797 nan 8.380 nan 0.000 0.573 139 G N -0.163 108.666 108.800 0.047 0.000 2.666 139 G HA2 0.447 4.408 3.960 0.002 0.000 0.207 139 G HA3 0.447 4.408 3.960 0.002 0.000 0.207 139 G C 0.138 175.071 174.900 0.054 0.000 1.481 139 G CA 0.298 45.426 45.100 0.047 0.000 1.071 139 G HN 0.400 nan 8.290 nan 0.000 0.572 140 Q N -1.299 118.534 119.800 0.055 0.000 2.416 140 Q HA 0.632 4.973 4.340 0.002 0.000 0.279 140 Q C -0.724 175.318 176.000 0.069 0.000 1.101 140 Q CA -0.910 54.930 55.803 0.062 0.000 0.830 140 Q CB 1.738 30.508 28.738 0.053 0.000 1.402 140 Q HN 0.355 nan 8.270 nan 0.000 0.445 141 L N 1.272 122.543 121.223 0.081 0.000 2.482 141 L HA 0.342 4.683 4.340 0.002 0.000 0.273 141 L C 0.311 177.223 176.870 0.070 0.000 1.228 141 L CA -0.222 54.668 54.840 0.083 0.000 0.827 141 L CB 0.358 42.464 42.059 0.079 0.000 1.099 141 L HN 0.854 nan 8.230 nan 0.000 0.494 142 A N 1.729 124.599 122.820 0.084 0.000 2.302 142 A HA 0.271 4.593 4.320 0.002 0.000 0.285 142 A C 0.636 178.304 177.584 0.141 0.000 1.105 142 A CA -0.382 51.707 52.037 0.086 0.000 0.816 142 A CB 0.884 19.913 19.000 0.049 0.000 1.067 142 A HN 0.888 nan 8.150 nan 0.000 0.489 143 Q N -0.071 119.789 119.800 0.100 0.000 2.163 143 Q HA -0.008 4.333 4.340 0.002 0.000 0.198 143 Q C 0.465 176.556 176.000 0.152 0.000 0.954 143 Q CA 1.484 57.344 55.803 0.094 0.000 0.851 143 Q CB -0.066 28.706 28.738 0.056 0.000 0.928 143 Q HN 0.913 nan 8.270 nan 0.000 0.459 144 T N -1.164 113.433 114.554 0.072 0.000 2.824 144 T HA 0.423 4.774 4.350 0.002 0.000 0.280 144 T C -0.197 174.346 174.700 -0.262 0.000 0.995 144 T CA -0.925 61.100 62.100 -0.125 0.000 1.009 144 T CB 1.526 70.278 68.868 -0.193 0.000 0.955 144 T HN 0.026 nan 8.240 nan 0.000 0.452 145 L N 3.215 124.106 121.223 -0.554 0.000 2.667 145 L HA 0.124 4.466 4.340 0.002 0.000 0.278 145 L C 0.134 176.726 176.870 -0.465 0.000 1.217 145 L CA 0.943 55.222 54.840 -0.936 0.000 0.935 145 L CB -0.142 41.444 42.059 -0.787 0.000 1.193 145 L HN 0.649 nan 8.230 nan 0.000 0.493 146 Q N 4.786 124.330 119.800 -0.427 0.000 2.248 146 Q HA 0.464 4.805 4.340 0.002 0.000 0.263 146 Q C -0.973 174.901 176.000 -0.209 0.000 1.007 146 Q CA -0.548 55.127 55.803 -0.214 0.000 0.877 146 Q CB 1.930 30.585 28.738 -0.138 0.000 1.315 146 Q HN 0.765 nan 8.270 nan 0.000 0.454 147 Q N -0.925 118.802 119.800 -0.121 0.000 2.345 147 Q HA 0.851 5.192 4.340 0.002 0.000 0.275 147 Q C -1.804 174.204 176.000 0.015 0.000 1.063 147 Q CA -1.072 54.651 55.803 -0.133 0.000 0.819 147 Q CB 2.188 30.814 28.738 -0.187 0.000 1.356 147 Q HN 0.533 nan 8.270 nan 0.000 0.418 148 A N 2.141 125.033 122.820 0.121 0.000 2.455 148 A HA 0.482 4.804 4.320 0.002 0.000 0.300 148 A C -2.038 175.782 177.584 0.392 0.000 1.040 148 A CA -0.660 51.518 52.037 0.236 0.000 0.697 148 A CB 1.216 20.297 19.000 0.135 0.000 1.265 148 A HN 0.742 nan 8.150 nan 0.000 0.407 149 Y N 2.784 123.251 120.300 0.278 0.000 2.537 149 Y HA 0.513 5.064 4.550 0.002 0.000 0.339 149 Y C -0.620 175.274 175.900 -0.010 0.000 1.066 149 Y CA 0.234 58.341 58.100 0.011 0.000 1.357 149 Y CB 0.288 38.743 38.460 -0.009 0.000 1.175 149 Y HN 0.497 nan 8.280 nan 0.000 0.525 150 L N 10.254 131.268 121.223 -0.350 0.000 2.485 150 L HA 0.350 4.691 4.340 0.002 0.000 0.260 150 L C -2.432 174.217 176.870 -0.370 0.000 0.998 150 L CA -2.128 52.583 54.840 -0.215 0.000 0.883 150 L CB 1.643 43.671 42.059 -0.052 0.000 1.196 150 L HN 0.537 nan 8.230 nan 0.000 0.443 151 P HA 0.051 nan 4.420 nan 0.000 0.269 151 P C 0.058 177.265 177.300 -0.156 0.000 1.209 151 P CA -0.058 62.862 63.100 -0.300 0.000 0.776 151 P CB 0.781 32.389 31.700 -0.154 0.000 0.876 152 T N -0.676 113.784 114.554 -0.156 0.000 2.900 152 T HA 0.243 4.595 4.350 0.002 0.000 0.307 152 T C 0.154 174.830 174.700 -0.040 0.000 1.065 152 T CA -0.441 61.599 62.100 -0.099 0.000 1.105 152 T CB 0.153 68.949 68.868 -0.120 0.000 0.979 152 T HN 0.184 nan 8.240 nan 0.000 0.544 153 V N 3.728 123.640 119.914 -0.003 0.000 2.409 153 V HA 0.294 4.415 4.120 0.002 0.000 0.290 153 V C -0.109 175.979 176.094 -0.010 0.000 1.017 153 V CA -1.108 61.191 62.300 -0.002 0.000 0.841 153 V CB 1.055 32.909 31.823 0.052 0.000 1.003 153 V HN 1.167 nan 8.190 nan 0.000 0.426 154 D N 2.849 123.231 120.400 -0.030 0.000 2.378 154 D HA -0.091 4.551 4.640 0.002 0.000 0.238 154 D C 1.051 177.370 176.300 0.032 0.000 1.180 154 D CA -0.092 53.912 54.000 0.007 0.000 0.895 154 D CB 0.693 41.494 40.800 0.000 0.000 1.192 154 D HN 0.430 nan 8.370 nan 0.000 0.438 155 Y N 1.397 121.672 120.300 -0.042 0.000 2.114 155 Y HA -0.268 4.281 4.550 -0.002 0.000 0.282 155 Y C 2.502 178.377 175.900 -0.042 0.000 1.165 155 Y CA 2.523 60.606 58.100 -0.029 0.000 1.148 155 Y CB -0.861 37.589 38.460 -0.016 0.000 0.972 155 Y HN 0.534 nan 8.280 nan 0.000 0.504 156 A N 0.040 122.780 122.820 -0.135 0.000 1.917 156 A HA -0.214 4.108 4.320 0.002 0.000 0.219 156 A C 2.348 179.779 177.584 -0.256 0.000 1.182 156 A CA 2.295 54.203 52.037 -0.216 0.000 0.633 156 A CB -1.080 17.865 19.000 -0.092 0.000 0.819 156 A HN 0.581 nan 8.150 nan 0.000 0.448 157 I N -1.841 118.574 120.570 -0.258 0.000 2.339 157 I HA -0.172 4.000 4.170 0.002 0.000 0.245 157 I C 2.576 178.347 176.117 -0.577 0.000 1.096 157 I CA 0.752 61.800 61.300 -0.420 0.000 1.408 157 I CB -0.443 37.289 38.000 -0.447 0.000 1.092 157 I HN 0.467 nan 8.210 nan 0.000 0.423 158 c N 1.083 119.468 118.600 -0.357 0.000 2.413 158 c HA -0.140 4.431 4.570 0.002 0.000 0.277 158 c C 3.152 177.263 174.090 0.036 0.000 1.265 158 c CA 1.699 57.969 56.329 -0.099 0.000 1.752 158 c CB -1.035 41.541 42.510 0.110 0.000 1.998 158 c HN 0.640 nan 8.230 nan 0.000 0.489 159 S N 0.587 116.188 115.700 -0.165 0.000 2.603 159 S HA 0.053 4.525 4.470 0.002 0.000 0.220 159 S C 0.641 175.194 174.600 -0.078 0.000 0.967 159 S CA 0.522 58.632 58.200 -0.150 0.000 0.920 159 S CB -0.667 62.201 63.200 -0.553 0.000 0.773 159 S HN 0.784 nan 8.310 nan 0.000 0.529 160 S N 1.875 117.534 115.700 -0.069 0.000 2.585 160 S HA 0.290 4.761 4.470 0.002 0.000 0.273 160 S C 1.428 176.083 174.600 0.091 0.000 1.339 160 S CA -0.110 58.087 58.200 -0.005 0.000 1.028 160 S CB 1.169 64.362 63.200 -0.012 0.000 0.906 160 S HN 0.538 nan 8.310 nan 0.000 0.528 161 S N 2.042 117.779 115.700 0.063 0.000 2.380 161 S HA -0.244 4.228 4.470 0.002 0.000 0.229 161 S C 1.940 176.573 174.600 0.054 0.000 1.043 161 S CA 1.636 59.870 58.200 0.056 0.000 1.038 161 S CB -1.652 61.566 63.200 0.030 0.000 0.872 161 S HN 1.282 nan 8.310 nan 0.000 0.456 162 S N -0.285 115.463 115.700 0.080 0.000 2.481 162 S HA 0.080 4.551 4.470 0.002 0.000 0.231 162 S C 1.092 175.628 174.600 -0.105 0.000 0.996 162 S CA 0.191 58.386 58.200 -0.008 0.000 0.942 162 S CB -0.547 62.644 63.200 -0.016 0.000 0.768 162 S HN 0.642 nan 8.310 nan 0.000 0.520 163 Y N -0.576 119.670 120.300 -0.089 0.000 2.854 163 Y HA 0.413 4.966 4.550 0.006 0.000 0.174 163 Y C 1.537 177.315 175.900 -0.204 0.000 0.895 163 Y CA -0.375 57.638 58.100 -0.144 0.000 1.392 163 Y CB -0.566 37.885 38.460 -0.016 0.000 1.071 163 Y HN 0.169 nan 8.280 nan 0.000 0.446 164 W N 0.389 121.831 121.300 0.237 0.000 3.211 164 W HA 0.357 5.017 4.660 -0.000 0.000 0.292 164 W C 1.216 177.803 176.519 0.114 0.000 1.268 164 W CA 0.660 58.103 57.345 0.164 0.000 1.702 164 W CB -0.006 29.572 29.460 0.198 0.000 1.092 164 W HN 0.635 nan 8.180 nan 0.000 0.643 165 G N 1.373 110.337 108.800 0.273 0.000 2.582 165 G HA2 -0.467 3.495 3.960 0.002 0.000 0.288 165 G HA3 -0.467 3.495 3.960 0.002 0.000 0.288 165 G C 1.156 176.153 174.900 0.161 0.000 1.247 165 G CA 1.147 46.347 45.100 0.166 0.000 0.972 165 G HN 0.416 nan 8.290 nan 0.000 0.557 166 S N -1.375 114.403 115.700 0.130 0.000 2.515 166 S HA 0.027 4.498 4.470 0.002 0.000 0.231 166 S C 2.131 176.813 174.600 0.137 0.000 0.987 166 S CA 2.055 60.325 58.200 0.118 0.000 0.936 166 S CB -0.351 62.897 63.200 0.080 0.000 0.766 166 S HN 0.998 nan 8.310 nan 0.000 0.528 167 T N 2.101 116.759 114.554 0.174 0.000 2.759 167 T HA 0.026 4.377 4.350 0.002 0.000 0.269 167 T C 0.730 175.510 174.700 0.133 0.000 1.042 167 T CA 1.007 63.188 62.100 0.135 0.000 1.140 167 T CB -0.346 68.657 68.868 0.225 0.000 0.864 167 T HN 0.294 nan 8.240 nan 0.000 0.455 168 V N 2.502 122.546 119.914 0.216 0.000 2.607 168 V HA 0.300 4.421 4.120 0.002 0.000 0.289 168 V C 0.160 176.407 176.094 0.256 0.000 1.053 168 V CA -0.535 61.890 62.300 0.209 0.000 0.996 168 V CB 1.357 33.321 31.823 0.235 0.000 0.995 168 V HN 0.173 nan 8.190 nan 0.000 0.476 169 K N 2.935 123.427 120.400 0.154 0.000 2.281 169 K HA 0.364 4.686 4.320 0.002 0.000 0.242 169 K C 0.702 177.185 176.600 -0.194 0.000 0.971 169 K CA -0.821 55.493 56.287 0.046 0.000 0.834 169 K CB 1.084 33.556 32.500 -0.047 0.000 1.181 169 K HN 0.653 nan 8.250 nan 0.000 0.435 170 N N -0.440 117.934 118.700 -0.544 0.000 2.573 170 N HA -0.139 4.603 4.740 0.002 0.000 0.187 170 N C 0.732 176.024 175.510 -0.362 0.000 1.107 170 N CA 0.812 53.385 53.050 -0.794 0.000 0.918 170 N CB -0.282 37.716 38.487 -0.815 0.000 0.966 170 N HN 0.459 nan 8.380 nan 0.000 0.448 171 S N -1.618 113.936 115.700 -0.244 0.000 2.631 171 S HA 0.267 4.738 4.470 0.002 0.000 0.217 171 S C 0.520 175.084 174.600 -0.059 0.000 0.958 171 S CA -0.505 57.597 58.200 -0.162 0.000 0.920 171 S CB -0.220 62.849 63.200 -0.218 0.000 0.776 171 S HN 0.184 nan 8.310 nan 0.000 0.517 172 M N 1.043 120.599 119.600 -0.073 0.000 2.664 172 M HA 0.581 5.063 4.480 0.002 0.000 0.314 172 M C -1.297 175.006 176.300 0.006 0.000 1.200 172 M CA -0.803 54.487 55.300 -0.017 0.000 0.916 172 M CB 2.456 35.045 32.600 -0.017 0.000 1.717 172 M HN -0.118 nan 8.290 nan 0.000 0.470 173 V N 0.637 120.577 119.914 0.044 0.000 2.604 173 V HA 0.463 4.584 4.120 0.002 0.000 0.305 173 V C -0.992 175.179 176.094 0.128 0.000 1.043 173 V CA -0.767 61.567 62.300 0.058 0.000 0.888 173 V CB 1.940 33.767 31.823 0.006 0.000 0.995 173 V HN 0.962 nan 8.190 nan 0.000 0.429 174 c N 3.752 122.418 118.600 0.109 0.000 2.382 174 c HA 0.961 5.532 4.570 0.002 0.000 0.327 174 c C 0.435 174.611 174.090 0.143 0.000 1.250 174 c CA -0.556 55.870 56.329 0.161 0.000 1.707 174 c CB 0.548 43.162 42.510 0.173 0.000 2.272 174 c HN 1.050 nan 8.230 nan 0.000 0.506 175 A N 2.455 125.415 122.820 0.233 0.000 2.486 175 A HA 0.942 5.263 4.320 0.002 0.000 0.300 175 A C 0.101 177.785 177.584 0.166 0.000 1.048 175 A CA 0.493 52.603 52.037 0.122 0.000 0.696 175 A CB 0.967 19.951 19.000 -0.027 0.000 1.278 175 A HN 2.426 nan 8.150 nan 0.000 0.405 176 G N 0.820 109.673 108.800 0.089 0.000 2.496 176 G HA2 0.424 4.385 3.960 0.002 0.000 0.243 176 G HA3 0.424 4.385 3.960 0.002 0.000 0.243 176 G C 1.403 176.376 174.900 0.122 0.000 1.176 176 G CA 1.352 46.512 45.100 0.100 0.000 0.940 176 G HN 2.887 nan 8.290 nan 0.000 0.573 177 G N -0.582 108.285 108.800 0.111 0.000 2.137 177 G HA2 0.038 3.999 3.960 0.002 0.000 0.237 177 G HA3 0.038 3.999 3.960 0.002 0.000 0.237 177 G C 0.638 175.558 174.900 0.033 0.000 1.002 177 G CA 1.375 46.521 45.100 0.077 0.000 0.702 177 G HN 2.215 nan 8.290 nan 0.000 0.515 178 D N -0.641 119.786 120.400 0.045 0.000 2.339 178 D HA 0.368 5.009 4.640 0.002 0.000 0.217 178 D C 1.873 178.180 176.300 0.012 0.000 1.050 178 D CA 0.697 54.715 54.000 0.031 0.000 0.856 178 D CB -0.456 40.377 40.800 0.054 0.000 0.922 178 D HN 1.552 nan 8.370 nan 0.000 0.518 179 G N -0.634 108.171 108.800 0.008 0.000 2.176 179 G HA2 -0.310 3.652 3.960 0.002 0.000 0.253 179 G HA3 -0.310 3.652 3.960 0.002 0.000 0.253 179 G C 0.878 175.788 174.900 0.016 0.000 0.979 179 G CA 0.444 45.543 45.100 -0.001 0.000 0.641 179 G HN 0.381 nan 8.290 nan 0.000 0.530 180 V N -0.455 119.478 119.914 0.032 0.000 3.090 180 V HA 0.365 4.487 4.120 0.002 0.000 0.237 180 V C 1.301 177.426 176.094 0.052 0.000 1.209 180 V CA 1.176 63.499 62.300 0.039 0.000 1.209 180 V CB 0.229 32.077 31.823 0.042 0.000 0.971 180 V HN 0.310 nan 8.190 nan 0.000 0.477 181 R N 0.982 121.522 120.500 0.067 0.000 2.514 181 R HA 0.717 5.058 4.340 0.002 0.000 0.301 181 R C -0.510 175.839 176.300 0.081 0.000 0.962 181 R CA 0.332 56.481 56.100 0.081 0.000 0.882 181 R CB 1.909 32.275 30.300 0.108 0.000 1.143 181 R HN 0.542 nan 8.270 nan 0.000 0.452 182 S N -0.033 115.713 115.700 0.077 0.000 2.643 182 S HA 0.517 4.989 4.470 0.002 0.000 0.266 182 S C -0.394 174.243 174.600 0.062 0.000 1.130 182 S CA -0.890 57.356 58.200 0.076 0.000 0.817 182 S CB 0.948 64.187 63.200 0.066 0.000 1.107 182 S HN 0.658 nan 8.310 nan 0.000 0.471 183 G N -0.777 108.047 108.800 0.040 0.000 2.580 183 G HA2 0.633 4.595 3.960 0.002 0.000 0.278 183 G HA3 0.633 4.595 3.960 0.002 0.000 0.278 183 G C -0.407 174.504 174.900 0.018 0.000 1.212 183 G CA -0.321 44.788 45.100 0.014 0.000 0.939 183 G HN 1.244 nan 8.290 nan 0.000 0.513 184 c N -1.842 116.776 118.600 0.031 0.000 3.321 184 c HA 0.500 5.071 4.570 0.002 0.000 0.329 184 c C -0.714 173.422 174.090 0.075 0.000 1.394 184 c CA -0.756 55.605 56.329 0.053 0.000 1.291 184 c CB 1.112 43.657 42.510 0.059 0.000 1.606 184 c HN 0.841 nan 8.230 nan 0.000 0.463 185 Q N 0.893 120.746 119.800 0.088 0.000 2.310 185 Q HA 0.389 4.730 4.340 0.002 0.000 0.315 185 Q C 1.098 177.190 176.000 0.154 0.000 1.081 185 Q CA 2.251 58.124 55.803 0.116 0.000 0.981 185 Q CB 0.075 28.876 28.738 0.105 0.000 1.184 185 Q HN 1.567 nan 8.270 nan 0.000 0.389 186 G N 2.180 111.094 108.800 0.190 0.000 2.234 186 G HA2 -0.242 3.720 3.960 0.002 0.000 0.235 186 G HA3 -0.242 3.720 3.960 0.002 0.000 0.235 186 G C 0.514 175.605 174.900 0.319 0.000 0.997 186 G CA 0.183 45.451 45.100 0.280 0.000 0.623 186 G HN 0.636 nan 8.290 nan 0.000 0.514 187 D N 0.867 121.385 120.400 0.196 0.000 2.346 187 D HA 0.193 4.834 4.640 0.002 0.000 0.206 187 D C 1.388 177.749 176.300 0.102 0.000 1.001 187 D CA 0.686 54.778 54.000 0.153 0.000 0.871 187 D CB 0.118 40.964 40.800 0.077 0.000 0.943 187 D HN 0.353 nan 8.370 nan 0.000 0.518 188 S N -0.455 115.299 115.700 0.091 0.000 2.561 188 S HA 0.253 4.724 4.470 0.002 0.000 0.294 188 S C 1.576 176.146 174.600 -0.050 0.000 1.294 188 S CA 0.925 59.148 58.200 0.037 0.000 1.055 188 S CB 0.876 64.172 63.200 0.160 0.000 0.819 188 S HN 0.487 nan 8.310 nan 0.000 0.503 189 G N 2.077 110.812 108.800 -0.108 0.000 2.320 189 G HA2 -0.211 3.750 3.960 0.002 0.000 0.242 189 G HA3 -0.211 3.750 3.960 0.002 0.000 0.242 189 G C 0.480 175.357 174.900 -0.039 0.000 1.033 189 G CA 0.101 45.127 45.100 -0.124 0.000 0.620 189 G HN 1.151 nan 8.290 nan 0.000 0.517 190 G N 1.206 110.014 108.800 0.013 0.000 2.651 190 G HA2 0.583 4.544 3.960 0.002 0.000 0.260 190 G HA3 0.583 4.544 3.960 0.002 0.000 0.260 190 G C -1.935 172.950 174.900 -0.025 0.000 1.216 190 G CA -0.099 45.014 45.100 0.021 0.000 0.913 190 G HN 0.441 nan 8.290 nan 0.000 0.535 191 P HA 0.338 nan 4.420 nan 0.000 0.284 191 P C -1.171 175.837 177.300 -0.485 0.000 1.258 191 P CA -0.599 62.304 63.100 -0.327 0.000 0.824 191 P CB 2.063 33.417 31.700 -0.577 0.000 1.038 192 L N 3.396 124.306 121.223 -0.521 0.000 2.342 192 L HA 0.389 4.730 4.340 0.002 0.000 0.276 192 L C -0.547 176.041 176.870 -0.471 0.000 0.997 192 L CA -0.446 54.051 54.840 -0.573 0.000 0.838 192 L CB 0.304 41.779 42.059 -0.973 0.000 1.224 192 L HN 0.340 nan 8.230 nan 0.000 0.416 193 H N 4.559 123.496 119.070 -0.222 0.000 2.652 193 H HA 0.391 4.948 4.556 0.002 0.000 0.298 193 H C -0.784 174.612 175.328 0.114 0.000 1.076 193 H CA -0.375 55.651 56.048 -0.035 0.000 1.360 193 H CB 1.062 30.668 29.762 -0.262 0.000 1.421 193 H HN 0.601 nan 8.280 nan 0.000 0.464 194 c N 4.680 123.465 118.600 0.308 0.000 2.498 194 c HA 0.309 4.880 4.570 0.002 0.000 0.316 194 c C 0.671 174.838 174.090 0.128 0.000 1.209 194 c CA -0.934 55.459 56.329 0.108 0.000 1.518 194 c CB 1.223 43.537 42.510 -0.327 0.000 2.147 194 c HN 0.693 nan 8.230 nan 0.000 0.483 195 L N 2.958 124.165 121.223 -0.027 0.000 2.455 195 L HA 0.349 4.690 4.340 0.002 0.000 0.272 195 L C -0.454 176.337 176.870 -0.132 0.000 1.174 195 L CA 0.271 54.991 54.840 -0.200 0.000 0.869 195 L CB 0.548 42.457 42.059 -0.251 0.000 1.130 195 L HN 0.456 nan 8.230 nan 0.000 0.474 196 V N 3.353 123.236 119.914 -0.052 0.000 2.409 196 V HA 0.228 4.350 4.120 0.002 0.000 0.290 196 V C -0.106 175.977 176.094 -0.018 0.000 1.017 196 V CA -0.827 61.476 62.300 0.006 0.000 0.841 196 V CB 1.143 33.053 31.823 0.144 0.000 1.003 196 V HN 0.867 nan 8.190 nan 0.000 0.426 197 N N 4.111 122.792 118.700 -0.033 0.000 2.705 197 N HA -0.209 4.533 4.740 0.002 0.000 0.255 197 N C 1.263 176.744 175.510 -0.049 0.000 1.008 197 N CA 1.759 54.791 53.050 -0.031 0.000 0.742 197 N CB -1.006 37.474 38.487 -0.012 0.000 0.906 197 N HN 1.496 nan 8.380 nan 0.000 0.541 198 G N -2.121 106.629 108.800 -0.084 0.000 2.212 198 G HA2 -0.356 3.606 3.960 0.002 0.000 0.266 198 G HA3 -0.356 3.606 3.960 0.002 0.000 0.266 198 G C -0.154 174.649 174.900 -0.162 0.000 0.978 198 G CA 0.730 45.762 45.100 -0.113 0.000 0.632 198 G HN 0.619 nan 8.290 nan 0.000 0.537 199 Q N -0.464 119.256 119.800 -0.132 0.000 2.375 199 Q HA 0.571 4.912 4.340 0.002 0.000 0.271 199 Q C -0.505 175.451 176.000 -0.073 0.000 1.074 199 Q CA -0.820 54.916 55.803 -0.112 0.000 0.808 199 Q CB 1.365 30.098 28.738 -0.008 0.000 1.327 199 Q HN 0.222 nan 8.270 nan 0.000 0.441 200 Y N 0.319 120.706 120.300 0.145 0.000 2.385 200 Y HA 0.416 4.968 4.550 0.002 0.000 0.346 200 Y C 0.570 176.604 175.900 0.224 0.000 1.270 200 Y CA 0.448 58.681 58.100 0.221 0.000 1.472 200 Y CB 0.811 39.475 38.460 0.341 0.000 1.354 200 Y HN 0.628 nan 8.280 nan 0.000 0.611 201 A N 0.016 123.124 122.820 0.481 0.000 2.605 201 A HA 0.563 4.884 4.320 0.002 0.000 0.294 201 A C -1.809 175.954 177.584 0.298 0.000 1.062 201 A CA -0.833 51.393 52.037 0.315 0.000 0.682 201 A CB 0.632 19.757 19.000 0.208 0.000 1.278 201 A HN 0.398 nan 8.150 nan 0.000 0.410 202 V N 3.913 123.897 119.914 0.117 0.000 2.352 202 V HA 0.142 4.263 4.120 0.002 0.000 0.253 202 V C 1.051 177.097 176.094 -0.079 0.000 1.083 202 V CA 0.186 62.472 62.300 -0.022 0.000 0.993 202 V CB -0.627 31.164 31.823 -0.054 0.000 1.111 202 V HN 0.982 nan 8.190 nan 0.000 0.490 203 H N 3.060 122.068 119.070 -0.104 0.000 2.497 203 H HA 0.217 4.774 4.556 0.001 0.000 0.282 203 H C 1.152 176.400 175.328 -0.133 0.000 1.003 203 H CA 0.859 56.848 56.048 -0.099 0.000 1.307 203 H CB 1.229 30.925 29.762 -0.110 0.000 1.437 203 H HN 0.674 nan 8.280 nan 0.000 0.544 204 G N 0.140 108.872 108.800 -0.114 0.000 2.605 204 G HA2 0.456 4.417 3.960 0.002 0.000 0.296 204 G HA3 0.456 4.417 3.960 0.002 0.000 0.296 204 G C -1.381 173.498 174.900 -0.035 0.000 1.304 204 G CA -0.366 44.669 45.100 -0.108 0.000 0.941 204 G HN -0.010 nan 8.290 nan 0.000 0.475 205 V N 1.149 121.114 119.914 0.085 0.000 2.349 205 V HA 0.299 4.420 4.120 0.002 0.000 0.284 205 V C 0.369 176.552 176.094 0.150 0.000 1.014 205 V CA -0.694 61.642 62.300 0.059 0.000 0.826 205 V CB 1.145 32.931 31.823 -0.061 0.000 1.009 205 V HN 0.830 nan 8.190 nan 0.000 0.431 206 T N 3.341 118.024 114.554 0.215 0.000 2.800 206 T HA -0.010 4.341 4.350 0.002 0.000 0.283 206 T C 1.091 175.709 174.700 -0.136 0.000 0.999 206 T CA 1.201 63.251 62.100 -0.084 0.000 1.176 206 T CB 0.702 69.536 68.868 -0.056 0.000 0.973 206 T HN 0.843 nan 8.240 nan 0.000 0.519 207 S N 2.575 118.121 115.700 -0.257 0.000 2.891 207 S HA 0.456 4.927 4.470 0.002 0.000 0.247 207 S C -0.038 174.623 174.600 0.101 0.000 1.063 207 S CA -0.377 57.823 58.200 0.000 0.000 0.857 207 S CB 0.219 63.446 63.200 0.044 0.000 0.800 207 S HN 0.695 nan 8.310 nan 0.000 0.540 208 F N 0.766 120.565 119.950 -0.251 0.000 2.779 208 F HA 0.784 5.312 4.527 0.001 0.000 0.316 208 F C -1.092 174.595 175.800 -0.189 0.000 1.164 208 F CA -1.014 56.859 58.000 -0.211 0.000 0.924 208 F CB 1.427 40.294 39.000 -0.221 0.000 1.348 208 F HN 0.079 nan 8.300 nan 0.000 0.467 209 V N -1.620 118.439 119.914 0.241 0.000 3.181 209 V HA 0.769 4.890 4.120 0.002 0.000 0.308 209 V C -0.220 176.196 176.094 0.536 0.000 1.214 209 V CA -0.624 61.861 62.300 0.308 0.000 1.053 209 V CB 0.859 32.775 31.823 0.154 0.000 1.069 209 V HN 1.274 nan 8.190 nan 0.000 0.441 210 S N 0.269 116.303 115.700 0.557 0.000 2.568 210 S HA 0.253 4.724 4.470 0.002 0.000 0.282 210 S C 0.996 175.725 174.600 0.215 0.000 1.338 210 S CA 0.050 58.490 58.200 0.400 0.000 1.045 210 S CB 0.474 63.710 63.200 0.061 0.000 0.873 210 S HN 0.800 nan 8.310 nan 0.000 0.516 211 R N 2.636 123.234 120.500 0.163 0.000 2.276 211 R HA 0.140 4.482 4.340 0.002 0.000 0.203 211 R C 1.418 177.751 176.300 0.054 0.000 1.017 211 R CA 0.558 56.714 56.100 0.093 0.000 1.010 211 R CB -0.256 30.086 30.300 0.070 0.000 0.900 211 R HN 0.644 nan 8.270 nan 0.000 0.469 212 L N -0.533 120.712 121.223 0.037 0.000 2.492 212 L HA 0.162 4.504 4.340 0.002 0.000 0.223 212 L C 0.867 177.747 176.870 0.016 0.000 1.132 212 L CA 0.089 54.935 54.840 0.010 0.000 0.850 212 L CB 0.158 42.204 42.059 -0.022 0.000 0.966 212 L HN 0.226 nan 8.230 nan 0.000 0.454 213 G N -2.869 105.953 108.800 0.037 0.000 2.352 213 G HA2 0.018 3.979 3.960 0.002 0.000 0.305 213 G HA3 0.018 3.979 3.960 0.002 0.000 0.305 213 G C -0.215 174.720 174.900 0.058 0.000 1.537 213 G CA -0.510 44.613 45.100 0.039 0.000 0.959 213 G HN -0.201 nan 8.290 nan 0.000 0.668 214 c N 0.285 118.920 118.600 0.057 0.000 2.473 214 c HA 0.067 4.638 4.570 0.002 0.000 0.279 214 c C 1.398 175.524 174.090 0.059 0.000 1.250 214 c CA 1.093 57.462 56.329 0.066 0.000 1.713 214 c CB -0.911 41.633 42.510 0.056 0.000 2.066 214 c HN 0.773 nan 8.230 nan 0.000 0.474 215 N N 1.223 119.948 118.700 0.043 0.000 2.437 215 N HA 0.370 5.112 4.740 0.002 0.000 0.243 215 N C -1.290 174.228 175.510 0.012 0.000 1.041 215 N CA 0.252 53.323 53.050 0.034 0.000 0.940 215 N CB 0.851 39.358 38.487 0.034 0.000 1.133 215 N HN 0.212 nan 8.380 nan 0.000 0.506 216 V N 1.676 121.588 119.914 -0.003 0.000 2.569 216 V HA 0.233 4.354 4.120 0.002 0.000 0.301 216 V C 0.133 176.179 176.094 -0.081 0.000 1.044 216 V CA -0.809 61.462 62.300 -0.049 0.000 0.874 216 V CB 1.847 33.621 31.823 -0.082 0.000 1.002 216 V HN 0.621 nan 8.190 nan 0.000 0.424 217 T N 6.047 120.547 114.554 -0.090 0.000 2.831 217 T HA 0.174 4.526 4.350 0.002 0.000 0.291 217 T C 0.952 175.520 174.700 -0.219 0.000 0.981 217 T CA 0.413 62.444 62.100 -0.115 0.000 1.174 217 T CB -0.144 68.665 68.868 -0.098 0.000 0.929 217 T HN 0.738 nan 8.240 nan 0.000 0.532 218 R N 0.859 121.197 120.500 -0.271 0.000 3.854 218 R HA -0.111 4.230 4.340 0.002 0.000 0.352 218 R C -0.527 175.484 176.300 -0.482 0.000 1.156 218 R CA 0.523 56.284 56.100 -0.565 0.000 0.917 218 R CB -0.825 29.035 30.300 -0.733 0.000 1.471 218 R HN 0.445 nan 8.270 nan 0.000 0.521 219 K N 0.489 120.721 120.400 -0.281 0.000 2.920 219 K HA 0.272 4.594 4.320 0.002 0.000 0.175 219 K C -2.424 174.234 176.600 0.097 0.000 1.099 219 K CA -1.595 54.468 56.287 -0.374 0.000 0.939 219 K CB 1.740 33.993 32.500 -0.411 0.000 1.148 219 K HN 0.054 nan 8.250 nan 0.000 0.613 220 P HA 0.004 nan 4.420 nan 0.000 0.270 220 P C -0.116 177.407 177.300 0.372 0.000 1.223 220 P CA -0.008 63.292 63.100 0.333 0.000 0.785 220 P CB 0.530 32.436 31.700 0.344 0.000 0.923 221 T N 0.854 115.507 114.554 0.166 0.000 2.919 221 T HA 0.219 4.570 4.350 0.002 0.000 0.302 221 T C 0.253 174.751 174.700 -0.337 0.000 1.031 221 T CA -0.090 61.940 62.100 -0.117 0.000 1.127 221 T CB 0.144 68.905 68.868 -0.179 0.000 0.952 221 T HN 0.105 nan 8.240 nan 0.000 0.540 222 V N 4.065 123.461 119.914 -0.863 0.000 2.513 222 V HA 0.630 4.751 4.120 0.002 0.000 0.299 222 V C -0.603 174.901 176.094 -0.984 0.000 1.035 222 V CA -0.773 60.949 62.300 -0.964 0.000 0.889 222 V CB 0.925 31.600 31.823 -1.913 0.000 0.988 222 V HN 0.774 nan 8.190 nan 0.000 0.440 223 F N 0.253 119.993 119.950 -0.350 0.000 2.588 223 F HA 0.509 5.037 4.527 0.002 0.000 0.314 223 F C 0.603 176.304 175.800 -0.164 0.000 1.069 223 F CA -0.954 56.914 58.000 -0.219 0.000 0.931 223 F CB 1.856 40.762 39.000 -0.156 0.000 1.260 223 F HN 0.280 nan 8.300 nan 0.000 0.465 224 T N 1.371 115.954 114.554 0.050 0.000 2.870 224 T HA 0.128 4.479 4.350 0.002 0.000 0.300 224 T C 0.129 174.848 174.700 0.031 0.000 0.989 224 T CA -0.333 61.752 62.100 -0.025 0.000 1.139 224 T CB 0.345 69.102 68.868 -0.185 0.000 0.920 224 T HN 0.452 nan 8.240 nan 0.000 0.537 225 R N 3.723 124.270 120.500 0.079 0.000 2.309 225 R HA 0.194 4.535 4.340 0.002 0.000 0.331 225 R C 1.143 177.535 176.300 0.153 0.000 1.116 225 R CA -0.266 55.886 56.100 0.088 0.000 0.970 225 R CB -0.215 30.117 30.300 0.053 0.000 1.024 225 R HN 0.531 nan 8.270 nan 0.000 0.472 226 V N 2.944 122.904 119.914 0.077 0.000 2.278 226 V HA -0.351 3.771 4.120 0.002 0.000 0.251 226 V C 2.194 178.356 176.094 0.113 0.000 1.062 226 V CA 2.434 64.786 62.300 0.088 0.000 1.038 226 V CB -0.588 31.226 31.823 -0.015 0.000 0.646 226 V HN 0.949 nan 8.190 nan 0.000 0.447 227 S N 0.700 116.413 115.700 0.022 0.000 2.493 227 S HA -0.064 4.408 4.470 0.002 0.000 0.243 227 S C 1.769 176.370 174.600 0.002 0.000 0.991 227 S CA 1.171 59.370 58.200 -0.003 0.000 0.957 227 S CB -0.392 62.788 63.200 -0.033 0.000 0.756 227 S HN 0.637 nan 8.310 nan 0.000 0.521 228 A N -0.264 122.562 122.820 0.010 0.000 2.178 228 A HA 0.370 4.692 4.320 0.002 0.000 0.211 228 A C 0.914 178.280 177.584 -0.364 0.000 1.157 228 A CA 0.093 52.016 52.037 -0.191 0.000 0.780 228 A CB -0.330 18.495 19.000 -0.293 0.000 0.828 228 A HN 0.627 nan 8.150 nan 0.000 0.476 229 Y N -0.885 119.440 120.300 0.041 0.000 2.696 229 Y HA 0.274 4.826 4.550 0.003 0.000 0.260 229 Y C 1.445 177.464 175.900 0.199 0.000 1.165 229 Y CA -1.027 57.165 58.100 0.154 0.000 1.189 229 Y CB 0.184 38.743 38.460 0.165 0.000 1.180 229 Y HN 0.118 nan 8.280 nan 0.000 0.538 230 I N -0.517 120.160 120.570 0.179 0.000 2.163 230 I HA -0.285 3.886 4.170 0.002 0.000 0.243 230 I C 2.095 178.260 176.117 0.080 0.000 1.085 230 I CA 1.423 62.784 61.300 0.103 0.000 1.347 230 I CB -1.191 36.829 38.000 0.033 0.000 1.044 230 I HN 0.145 nan 8.210 nan 0.000 0.408 231 S N -0.207 115.539 115.700 0.076 0.000 2.368 231 S HA -0.238 4.233 4.470 0.002 0.000 0.225 231 S C 1.700 176.339 174.600 0.065 0.000 1.030 231 S CA 1.356 59.582 58.200 0.043 0.000 0.999 231 S CB -0.567 62.654 63.200 0.036 0.000 0.844 231 S HN 0.622 nan 8.310 nan 0.000 0.459 232 W N 2.435 123.730 121.300 -0.008 0.000 2.338 232 W HA -0.088 4.573 4.660 0.002 0.000 0.304 232 W C 1.640 178.125 176.519 -0.055 0.000 1.212 232 W CA 1.021 58.361 57.345 -0.008 0.000 1.264 232 W CB -0.475 29.075 29.460 0.151 0.000 1.142 232 W HN 0.186 nan 8.180 nan 0.000 0.512 233 I N 1.037 121.568 120.570 -0.064 0.000 2.142 233 I HA -0.390 3.781 4.170 0.002 0.000 0.240 233 I C 2.184 178.037 176.117 -0.439 0.000 1.078 233 I CA 1.703 62.778 61.300 -0.375 0.000 1.343 233 I CB -0.869 37.074 38.000 -0.095 0.000 1.046 233 I HN 0.026 nan 8.210 nan 0.000 0.405 234 N N 1.173 119.723 118.700 -0.250 0.000 2.205 234 N HA -0.164 4.577 4.740 0.002 0.000 0.186 234 N C 1.517 176.860 175.510 -0.279 0.000 1.015 234 N CA 1.182 54.091 53.050 -0.235 0.000 0.862 234 N CB -0.608 37.801 38.487 -0.131 0.000 0.986 234 N HN 0.386 nan 8.380 nan 0.000 0.429 235 N N 0.519 119.046 118.700 -0.289 0.000 2.142 235 N HA -0.061 4.680 4.740 0.002 0.000 0.186 235 N C 1.888 177.171 175.510 -0.378 0.000 1.023 235 N CA 0.505 53.391 53.050 -0.274 0.000 0.852 235 N CB -0.463 37.894 38.487 -0.218 0.000 0.998 235 N HN 0.042 nan 8.380 nan 0.000 0.424 236 V N 1.870 121.417 119.914 -0.611 0.000 2.295 236 V HA -0.134 3.987 4.120 0.002 0.000 0.246 236 V C 2.228 177.934 176.094 -0.648 0.000 1.049 236 V CA 1.151 63.047 62.300 -0.673 0.000 1.024 236 V CB -0.388 30.831 31.823 -1.006 0.000 0.648 236 V HN 0.238 nan 8.190 nan 0.000 0.447 237 I N 0.494 120.593 120.570 -0.785 0.000 2.567 237 I HA -0.166 4.005 4.170 0.002 0.000 0.257 237 I C 2.105 178.041 176.117 -0.302 0.000 1.184 237 I CA 1.326 62.182 61.300 -0.739 0.000 1.451 237 I CB -0.347 37.231 38.000 -0.704 0.000 1.089 237 I HN 0.307 nan 8.210 nan 0.000 0.441 238 A N -0.379 122.288 122.820 -0.255 0.000 2.379 238 A HA 0.154 4.475 4.320 0.002 0.000 0.236 238 A C 1.614 179.139 177.584 -0.099 0.000 1.272 238 A CA 0.279 52.235 52.037 -0.136 0.000 0.886 238 A CB -0.192 18.733 19.000 -0.125 0.000 0.962 238 A HN 0.366 nan 8.150 nan 0.000 0.504 239 S N -0.289 115.344 115.700 -0.111 0.000 2.632 239 S HA 0.211 4.682 4.470 0.002 0.000 0.237 239 S C 0.146 174.754 174.600 0.015 0.000 1.037 239 S CA -0.307 57.857 58.200 -0.059 0.000 1.009 239 S CB 0.027 63.170 63.200 -0.095 0.000 0.974 239 S HN 0.537 nan 8.310 nan 0.000 0.544 240 N N 0.000 118.743 118.700 0.072 0.000 1.763 240 N HA 0.000 4.741 4.740 0.002 0.000 0.220 240 N CA 0.000 53.176 53.050 0.211 0.000 0.885 240 N CB 0.000 38.556 38.487 0.115 0.000 1.341 240 N HN 0.000 nan 8.380 nan 0.000 0.667