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 2foc_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 0.000 176.116 176.094 0.037 0.000 1.182 16 V CA 0.000 62.319 62.300 0.032 0.000 1.235 16 V CB 0.000 31.825 31.823 0.004 0.000 1.184 17 V N 3.065 123.004 119.914 0.041 0.000 2.509 17 V HA 0.712 4.832 4.120 -0.000 0.000 0.284 17 V C 1.349 177.468 176.094 0.042 0.000 1.047 17 V CA 0.845 63.169 62.300 0.041 0.000 0.952 17 V CB 1.229 33.077 31.823 0.041 0.000 0.988 17 V HN 1.655 nan 8.190 nan 0.000 0.469 18 G N 3.375 112.200 108.800 0.042 0.000 2.249 18 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.273 18 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.273 18 G C 0.424 175.358 174.900 0.056 0.000 1.036 18 G CA 0.223 45.351 45.100 0.047 0.000 0.824 18 G HN 1.336 nan 8.290 nan 0.000 0.504 19 G N -1.378 107.453 108.800 0.053 0.000 2.753 19 G HA2 0.950 4.909 3.960 -0.000 0.000 0.285 19 G HA3 0.950 4.909 3.960 -0.000 0.000 0.285 19 G C 0.076 175.014 174.900 0.064 0.000 1.344 19 G CA 0.472 45.611 45.100 0.065 0.000 1.050 19 G HN 1.326 nan 8.290 nan 0.000 0.532 20 T N -2.673 111.926 114.554 0.075 0.000 2.906 20 T HA 0.569 4.918 4.350 -0.000 0.000 0.295 20 T C -0.432 174.308 174.700 0.067 0.000 1.075 20 T CA -0.703 61.440 62.100 0.071 0.000 1.005 20 T CB 2.242 71.160 68.868 0.083 0.000 1.136 20 T HN 0.607 nan 8.240 nan 0.000 0.498 21 E N 0.525 120.765 120.200 0.066 0.000 2.384 21 E HA 0.457 4.806 4.350 -0.000 0.000 0.266 21 E C 0.013 176.684 176.600 0.117 0.000 1.012 21 E CA -0.671 55.777 56.400 0.080 0.000 0.901 21 E CB 0.520 30.279 29.700 0.098 0.000 0.967 21 E HN 0.864 nan 8.360 nan 0.000 0.435 22 A N 4.377 127.294 122.820 0.160 0.000 2.264 22 A HA 0.231 4.551 4.320 -0.000 0.000 0.304 22 A C -0.239 177.433 177.584 0.147 0.000 1.100 22 A CA -0.688 51.461 52.037 0.186 0.000 0.839 22 A CB 0.867 20.054 19.000 0.311 0.000 1.121 22 A HN 0.703 nan 8.150 nan 0.000 0.496 23 Q N 0.273 120.073 119.800 -0.000 0.000 2.352 23 Q HA 0.103 4.443 4.340 -0.000 0.000 0.260 23 Q C 0.946 176.871 176.000 -0.125 0.000 0.976 23 Q CA -0.018 55.728 55.803 -0.094 0.000 0.881 23 Q CB 0.691 29.331 28.738 -0.163 0.000 1.235 23 Q HN 0.767 nan 8.270 nan 0.000 0.419 24 R N 1.448 121.808 120.500 -0.233 0.000 2.170 24 R HA -0.198 4.141 4.340 -0.000 0.000 0.242 24 R C 0.778 177.088 176.300 0.017 0.000 1.145 24 R CA 1.768 57.736 56.100 -0.221 0.000 0.984 24 R CB -0.136 30.053 30.300 -0.185 0.000 0.869 24 R HN 0.599 nan 8.270 nan 0.000 0.455 25 N N -1.094 117.566 118.700 -0.066 0.000 2.282 25 N HA 0.093 4.833 4.740 -0.000 0.000 0.240 25 N C 0.433 175.788 175.510 -0.259 0.000 1.182 25 N CA -0.168 52.808 53.050 -0.123 0.000 0.874 25 N CB 0.749 39.108 38.487 -0.213 0.000 1.126 25 N HN -0.164 nan 8.380 nan 0.000 0.516 26 S N -0.426 115.052 115.700 -0.370 0.000 2.371 26 S HA 0.044 4.514 4.470 -0.000 0.000 0.224 26 S C -0.372 173.603 174.600 -1.042 0.000 1.029 26 S CA 0.692 58.390 58.200 -0.836 0.000 0.978 26 S CB -0.174 62.365 63.200 -1.101 0.000 0.833 26 S HN 0.628 nan 8.310 nan 0.000 0.466 27 W N 1.099 122.297 121.300 -0.170 0.000 2.319 27 W HA 0.433 5.093 4.660 -0.000 0.000 0.288 27 W C -2.616 173.887 176.519 -0.027 0.000 0.959 27 W CA -1.719 55.521 57.345 -0.175 0.000 1.784 27 W CB 0.171 29.488 29.460 -0.239 0.000 1.848 27 W HN 0.072 nan 8.180 nan 0.000 0.408 28 P HA -0.188 nan 4.420 nan 0.000 0.225 28 P C 1.652 179.049 177.300 0.162 0.000 1.148 28 P CA 1.669 64.844 63.100 0.124 0.000 0.779 28 P CB 0.235 31.959 31.700 0.039 0.000 0.780 29 S N -2.310 113.510 115.700 0.201 0.000 2.558 29 S HA 0.017 4.487 4.470 -0.000 0.000 0.217 29 S C 1.041 175.765 174.600 0.206 0.000 0.975 29 S CA -0.291 58.024 58.200 0.192 0.000 0.912 29 S CB -0.743 62.580 63.200 0.204 0.000 0.776 29 S HN 0.054 nan 8.310 nan 0.000 0.526 30 Q N 1.906 121.854 119.800 0.247 0.000 2.313 30 Q HA 0.503 4.843 4.340 -0.000 0.000 0.266 30 Q C -0.424 175.739 176.000 0.271 0.000 0.989 30 Q CA -0.299 55.645 55.803 0.234 0.000 0.890 30 Q CB 0.360 29.218 28.738 0.199 0.000 1.200 30 Q HN 0.615 nan 8.270 nan 0.000 0.396 31 I N -0.251 120.480 120.570 0.270 0.000 2.957 31 I HA 0.704 4.874 4.170 -0.000 0.000 0.310 31 I C -0.750 175.578 176.117 0.352 0.000 1.063 31 I CA -0.817 60.637 61.300 0.257 0.000 1.033 31 I CB 2.419 40.498 38.000 0.131 0.000 1.230 31 I HN 0.434 nan 8.210 nan 0.000 0.447 32 S N 3.121 118.939 115.700 0.197 0.000 2.456 32 S HA 0.686 5.156 4.470 -0.000 0.000 0.316 32 S C -0.995 173.644 174.600 0.066 0.000 1.089 32 S CA -0.557 57.733 58.200 0.150 0.000 1.101 32 S CB 0.684 63.769 63.200 -0.192 0.000 0.995 32 S HN 0.729 nan 8.310 nan 0.000 0.468 33 L N 6.083 127.332 121.223 0.043 0.000 2.257 33 L HA 0.550 4.890 4.340 -0.000 0.000 0.290 33 L C -0.567 176.363 176.870 0.099 0.000 1.044 33 L CA 0.392 55.259 54.840 0.045 0.000 0.810 33 L CB 0.966 43.015 42.059 -0.017 0.000 1.193 33 L HN 0.734 nan 8.230 nan 0.000 0.425 34 Q N 4.483 124.423 119.800 0.234 0.000 2.377 34 Q HA 0.472 4.812 4.340 -0.000 0.000 0.271 34 Q C -1.604 174.736 176.000 0.566 0.000 1.077 34 Q CA -0.813 55.189 55.803 0.332 0.000 0.820 34 Q CB 2.375 31.263 28.738 0.249 0.000 1.347 34 Q HN 0.638 nan 8.270 nan 0.000 0.444 35 Y N -1.818 118.664 120.300 0.304 0.000 2.487 35 Y HA 0.596 5.146 4.550 -0.000 0.000 0.337 35 Y C -0.534 175.293 175.900 -0.122 0.000 1.076 35 Y CA -1.557 56.569 58.100 0.042 0.000 1.115 35 Y CB 1.025 39.336 38.460 -0.249 0.000 1.235 35 Y HN 0.548 nan 8.280 nan 0.000 0.468 36 R N 1.914 122.072 120.500 -0.570 0.000 2.296 36 R HA 0.318 4.658 4.340 -0.000 0.000 0.323 36 R C -0.691 175.237 176.300 -0.620 0.000 1.067 36 R CA 0.038 55.456 56.100 -1.137 0.000 0.946 36 R CB 0.369 29.930 30.300 -1.231 0.000 0.991 36 R HN 0.805 nan 8.270 nan 0.000 0.448 37 S N 3.727 119.040 115.700 -0.646 0.000 2.488 37 S HA 0.417 4.887 4.470 -0.000 0.000 0.310 37 S C 0.721 175.146 174.600 -0.291 0.000 1.093 37 S CA 0.374 58.356 58.200 -0.364 0.000 1.129 37 S CB 0.593 63.571 63.200 -0.370 0.000 0.989 37 S HN 1.001 nan 8.310 nan 0.000 0.479 38 G N 4.417 113.082 108.800 -0.225 0.000 2.846 38 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.317 38 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.317 38 G C 0.724 175.490 174.900 -0.223 0.000 1.210 38 G CA 0.586 45.579 45.100 -0.178 0.000 0.972 38 G HN 1.052 nan 8.290 nan 0.000 0.567 39 S N 0.760 116.340 115.700 -0.201 0.000 2.730 39 S HA 0.593 5.063 4.470 -0.000 0.000 0.244 39 S C 0.283 174.762 174.600 -0.202 0.000 1.022 39 S CA 0.825 58.915 58.200 -0.184 0.000 1.014 39 S CB 0.557 63.695 63.200 -0.103 0.000 0.963 39 S HN 1.563 nan 8.310 nan 0.000 0.540 40 S N -0.096 115.431 115.700 -0.289 0.000 2.667 40 S HA 0.794 5.264 4.470 -0.000 0.000 0.292 40 S C -1.639 172.690 174.600 -0.452 0.000 1.126 40 S CA -0.941 57.123 58.200 -0.226 0.000 0.881 40 S CB 0.972 64.103 63.200 -0.115 0.000 1.132 40 S HN 0.346 nan 8.310 nan 0.000 0.492 41 W N 0.297 121.506 121.300 -0.152 0.000 2.573 41 W HA 0.740 5.400 4.660 -0.000 0.000 0.326 41 W C -0.142 176.232 176.519 -0.241 0.000 1.049 41 W CA -0.523 56.700 57.345 -0.204 0.000 1.220 41 W CB 1.947 31.343 29.460 -0.107 0.000 1.373 41 W HN 0.975 nan 8.180 nan 0.000 0.507 42 A N 2.189 124.868 122.820 -0.235 0.000 2.330 42 A HA 0.439 4.759 4.320 -0.000 0.000 0.313 42 A C -1.240 176.336 177.584 -0.013 0.000 1.124 42 A CA -0.818 51.093 52.037 -0.210 0.000 0.774 42 A CB 0.358 19.105 19.000 -0.421 0.000 1.198 42 A HN 0.755 nan 8.150 nan 0.000 0.465 43 H N 1.323 120.410 119.070 0.029 0.000 2.928 43 H HA 0.335 4.890 4.556 -0.000 0.000 0.338 43 H C 0.950 176.411 175.328 0.220 0.000 1.047 43 H CA 1.837 57.936 56.048 0.085 0.000 1.435 43 H CB 1.062 30.810 29.762 -0.023 0.000 1.428 43 H HN 0.593 nan 8.280 nan 0.000 0.590 44 T N 2.714 117.098 114.554 -0.283 0.000 3.010 44 T HA 0.247 4.597 4.350 -0.000 0.000 0.253 44 T C -0.430 174.152 174.700 -0.196 0.000 0.939 44 T CA 0.534 62.613 62.100 -0.035 0.000 0.910 44 T CB 0.135 69.137 68.868 0.223 0.000 1.226 44 T HN 0.609 nan 8.240 nan 0.000 0.508 45 c N -0.024 118.324 118.600 -0.421 0.000 3.321 45 c HA 0.814 5.384 4.570 -0.000 0.000 0.329 45 c C 0.736 174.795 174.090 -0.051 0.000 1.394 45 c CA -0.871 55.359 56.329 -0.165 0.000 1.291 45 c CB 1.229 43.670 42.510 -0.115 0.000 1.606 45 c HN 0.571 nan 8.230 nan 0.000 0.463 46 G N -0.431 108.444 108.800 0.125 0.000 2.613 46 G HA2 0.834 4.793 3.960 -0.000 0.000 0.303 46 G HA3 0.834 4.793 3.960 -0.000 0.000 0.303 46 G C -0.316 174.644 174.900 0.099 0.000 1.312 46 G CA 0.145 45.384 45.100 0.232 0.000 1.036 46 G HN 1.489 nan 8.290 nan 0.000 0.513 47 G N -2.397 106.471 108.800 0.114 0.000 2.441 47 G HA2 0.537 4.497 3.960 -0.000 0.000 0.294 47 G HA3 0.537 4.497 3.960 -0.000 0.000 0.294 47 G C -1.429 173.517 174.900 0.076 0.000 1.393 47 G CA -0.346 44.788 45.100 0.057 0.000 0.796 47 G HN 0.759 nan 8.290 nan 0.000 0.494 48 T N 0.499 115.088 114.554 0.059 0.000 2.881 48 T HA 0.474 4.824 4.350 -0.000 0.000 0.290 48 T C -0.764 173.988 174.700 0.087 0.000 1.000 48 T CA -0.389 61.757 62.100 0.076 0.000 0.978 48 T CB 1.776 70.671 68.868 0.045 0.000 0.997 48 T HN 0.616 nan 8.240 nan 0.000 0.443 49 L N 5.421 126.706 121.223 0.102 0.000 2.369 49 L HA 0.428 4.768 4.340 -0.000 0.000 0.279 49 L C 0.903 177.833 176.870 0.100 0.000 1.108 49 L CA 0.141 55.041 54.840 0.100 0.000 0.852 49 L CB -0.132 41.984 42.059 0.095 0.000 1.169 49 L HN 0.785 nan 8.230 nan 0.000 0.452 50 I N 0.839 121.475 120.570 0.109 0.000 4.035 50 I HA 0.410 4.580 4.170 -0.000 0.000 0.321 50 I C 0.437 176.611 176.117 0.095 0.000 1.289 50 I CA -0.122 61.230 61.300 0.086 0.000 1.236 50 I CB 0.002 38.037 38.000 0.058 0.000 1.076 50 I HN 0.401 nan 8.210 nan 0.000 0.418 51 R N 1.009 121.598 120.500 0.147 0.000 2.764 51 R HA 0.364 4.704 4.340 -0.000 0.000 0.270 51 R C 0.147 176.529 176.300 0.136 0.000 1.014 51 R CA -0.577 55.620 56.100 0.162 0.000 0.904 51 R CB 1.188 31.660 30.300 0.286 0.000 1.236 51 R HN 0.069 nan 8.270 nan 0.000 0.466 52 Q N 0.483 120.345 119.800 0.103 0.000 2.297 52 Q HA -0.145 4.194 4.340 -0.000 0.000 0.208 52 Q C 0.431 176.451 176.000 0.034 0.000 0.981 52 Q CA 1.848 57.687 55.803 0.061 0.000 0.876 52 Q CB 0.074 28.839 28.738 0.045 0.000 0.921 52 Q HN 0.575 nan 8.270 nan 0.000 0.446 53 N N -2.684 116.040 118.700 0.040 0.000 2.305 53 N HA 0.137 4.877 4.740 -0.000 0.000 0.248 53 N C -1.129 174.231 175.510 -0.251 0.000 1.290 53 N CA -0.431 52.556 53.050 -0.106 0.000 0.873 53 N CB 0.502 38.888 38.487 -0.169 0.000 1.261 53 N HN -0.004 nan 8.380 nan 0.000 0.504 54 W N 1.052 122.343 121.300 -0.016 0.000 2.839 54 W HA 0.585 5.245 4.660 -0.000 0.000 0.334 54 W C -1.010 175.499 176.519 -0.017 0.000 1.064 54 W CA -0.718 56.612 57.345 -0.025 0.000 1.236 54 W CB 1.970 31.407 29.460 -0.038 0.000 1.405 54 W HN -0.294 nan 8.180 nan 0.000 0.478 55 V N 4.797 124.856 119.914 0.241 0.000 2.604 55 V HA 0.458 4.578 4.120 -0.000 0.000 0.305 55 V C -0.273 175.903 176.094 0.138 0.000 1.043 55 V CA -1.113 61.271 62.300 0.140 0.000 0.888 55 V CB 1.842 33.701 31.823 0.060 0.000 0.995 55 V HN 0.595 nan 8.190 nan 0.000 0.429 56 M N 4.478 124.132 119.600 0.091 0.000 2.238 56 M HA 0.664 5.144 4.480 -0.000 0.000 0.350 56 M C -0.407 175.899 176.300 0.010 0.000 1.138 56 M CA 0.422 55.758 55.300 0.060 0.000 1.040 56 M CB 1.555 34.183 32.600 0.048 0.000 1.639 56 M HN 0.824 nan 8.290 nan 0.000 0.451 57 T N 2.592 117.128 114.554 -0.030 0.000 2.645 57 T HA 0.778 5.128 4.350 -0.000 0.000 0.300 57 T C -1.648 172.952 174.700 -0.166 0.000 1.210 57 T CA -0.384 61.660 62.100 -0.093 0.000 1.034 57 T CB 1.298 70.094 68.868 -0.121 0.000 1.537 57 T HN 0.824 nan 8.240 nan 0.000 0.492 58 A N 0.602 123.267 122.820 -0.257 0.000 2.331 58 A HA 0.728 5.048 4.320 -0.000 0.000 0.283 58 A C 1.486 178.763 177.584 -0.512 0.000 1.142 58 A CA 0.283 52.088 52.037 -0.386 0.000 0.812 58 A CB 0.313 19.028 19.000 -0.475 0.000 1.074 58 A HN 1.201 nan 8.150 nan 0.000 0.497 59 A N 1.504 123.940 122.820 -0.641 0.000 1.908 59 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 59 A C 1.805 178.948 177.584 -0.736 0.000 1.181 59 A CA 1.870 53.420 52.037 -0.812 0.000 0.627 59 A CB -1.096 17.055 19.000 -1.416 0.000 0.818 59 A HN 1.124 nan 8.150 nan 0.000 0.445 60 H N -1.844 116.783 119.070 -0.739 0.000 2.561 60 H HA -0.042 4.514 4.556 -0.000 0.000 0.278 60 H C 1.657 176.944 175.328 -0.070 0.000 1.014 60 H CA 1.233 57.179 56.048 -0.170 0.000 1.211 60 H CB -0.651 29.152 29.762 0.069 0.000 1.365 60 H HN 0.427 nan 8.280 nan 0.000 0.594 61 c N 1.221 119.509 118.600 -0.520 0.000 2.485 61 c HA 0.045 4.615 4.570 -0.000 0.000 0.277 61 c C 2.151 176.121 174.090 -0.201 0.000 1.376 61 c CA 0.597 56.720 56.329 -0.344 0.000 1.759 61 c CB -0.328 41.937 42.510 -0.408 0.000 1.970 61 c HN 0.657 nan 8.230 nan 0.000 0.509 62 V N -3.098 116.676 119.914 -0.234 0.000 2.915 62 V HA 0.346 4.466 4.120 -0.000 0.000 0.364 62 V C 0.496 176.621 176.094 0.052 0.000 1.354 62 V CA 0.302 62.482 62.300 -0.199 0.000 1.213 62 V CB -0.479 31.090 31.823 -0.424 0.000 1.268 62 V HN 0.118 nan 8.190 nan 0.000 0.557 63 D N 1.549 122.022 120.400 0.122 0.000 2.194 63 D HA 0.061 4.701 4.640 -0.000 0.000 0.204 63 D C 1.248 177.658 176.300 0.183 0.000 0.964 63 D CA 0.797 54.916 54.000 0.199 0.000 0.846 63 D CB 0.198 41.169 40.800 0.285 0.000 0.962 63 D HN 0.515 nan 8.370 nan 0.000 0.490 64 R N 1.149 121.758 120.500 0.182 0.000 2.539 64 R HA 0.191 4.531 4.340 -0.000 0.000 0.275 64 R C 0.195 176.585 176.300 0.149 0.000 1.077 64 R CA -0.060 56.114 56.100 0.124 0.000 1.097 64 R CB 0.663 30.990 30.300 0.046 0.000 1.018 64 R HN 0.059 nan 8.270 nan 0.000 0.483 65 E N 3.634 123.879 120.200 0.076 0.000 1.979 65 E HA 0.093 4.442 4.350 -0.000 0.000 0.285 65 E C -0.285 176.299 176.600 -0.025 0.000 1.188 65 E CA 0.042 56.482 56.400 0.066 0.000 1.214 65 E CB 0.092 29.822 29.700 0.050 0.000 1.210 65 E HN 0.265 nan 8.360 nan 0.000 0.477 66 L N 0.081 121.225 121.223 -0.132 0.000 2.299 66 L HA 0.458 4.797 4.340 -0.000 0.000 0.268 66 L C 0.522 177.138 176.870 -0.424 0.000 1.012 66 L CA -1.029 53.595 54.840 -0.360 0.000 0.816 66 L CB 1.428 43.106 42.059 -0.635 0.000 1.355 66 L HN 0.013 nan 8.230 nan 0.000 0.457 67 T N 0.879 115.215 114.554 -0.362 0.000 2.733 67 T HA 0.530 4.880 4.350 -0.000 0.000 0.294 67 T C -0.692 173.940 174.700 -0.113 0.000 0.956 67 T CA -0.112 61.903 62.100 -0.142 0.000 0.987 67 T CB 0.034 68.867 68.868 -0.058 0.000 0.920 67 T HN 0.083 nan 8.240 nan 0.000 0.470 68 F N 2.690 122.799 119.950 0.266 0.000 2.470 68 F HA 0.698 5.224 4.527 -0.000 0.000 0.329 68 F C 0.744 176.691 175.800 0.246 0.000 1.072 68 F CA -1.200 56.978 58.000 0.298 0.000 0.989 68 F CB 1.506 40.600 39.000 0.157 0.000 1.193 68 F HN 0.421 nan 8.300 nan 0.000 0.481 69 R N 0.367 121.082 120.500 0.358 0.000 2.698 69 R HA 0.860 5.200 4.340 -0.000 0.000 0.275 69 R C -2.514 173.784 176.300 -0.005 0.000 1.001 69 R CA -0.840 55.250 56.100 -0.016 0.000 0.896 69 R CB 1.795 31.733 30.300 -0.604 0.000 1.218 69 R HN 0.462 nan 8.270 nan 0.000 0.462 70 V N 2.784 122.665 119.914 -0.055 0.000 2.459 70 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 70 V C -0.611 175.412 176.094 -0.119 0.000 1.029 70 V CA -0.715 61.554 62.300 -0.051 0.000 0.874 70 V CB 1.927 33.732 31.823 -0.030 0.000 0.985 70 V HN 0.595 nan 8.190 nan 0.000 0.438 71 V N 5.849 125.679 119.914 -0.139 0.000 2.384 71 V HA 0.571 4.691 4.120 -0.000 0.000 0.287 71 V C -0.060 175.941 176.094 -0.156 0.000 1.020 71 V CA -0.604 61.532 62.300 -0.272 0.000 0.850 71 V CB 1.607 33.212 31.823 -0.363 0.000 0.987 71 V HN 0.726 nan 8.190 nan 0.000 0.436 72 V N 1.506 121.325 119.914 -0.158 0.000 2.994 72 V HA 1.002 5.121 4.120 -0.000 0.000 0.318 72 V C 1.029 177.100 176.094 -0.039 0.000 1.085 72 V CA 0.030 62.310 62.300 -0.033 0.000 0.998 72 V CB 1.154 32.974 31.823 -0.004 0.000 1.063 72 V HN 1.494 nan 8.190 nan 0.000 0.447 73 G N 0.983 109.826 108.800 0.071 0.000 2.168 73 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 73 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 73 G C 0.023 174.958 174.900 0.059 0.000 0.997 73 G CA 0.757 45.909 45.100 0.087 0.000 0.708 73 G HN 1.401 nan 8.290 nan 0.000 0.520 74 E N -0.923 119.345 120.200 0.114 0.000 2.301 74 E HA 0.636 4.986 4.350 -0.000 0.000 0.275 74 E C 0.816 177.674 176.600 0.430 0.000 1.030 74 E CA -0.436 56.046 56.400 0.137 0.000 0.852 74 E CB 0.712 30.392 29.700 -0.032 0.000 1.060 74 E HN 0.421 nan 8.360 nan 0.000 0.401 75 H N 2.522 121.750 119.070 0.263 0.000 2.312 75 H HA 0.319 4.875 4.556 -0.000 0.000 0.215 75 H C -0.617 174.947 175.328 0.393 0.000 0.870 75 H CA -0.031 56.229 56.048 0.353 0.000 0.982 75 H CB 0.499 30.365 29.762 0.173 0.000 1.330 75 H HN 0.399 nan 8.280 nan 0.000 0.399 76 N N 1.541 120.314 118.700 0.122 0.000 2.476 76 N HA 0.112 4.852 4.740 -0.000 0.000 0.257 76 N C 0.689 176.170 175.510 -0.049 0.000 0.970 76 N CA -0.076 52.992 53.050 0.030 0.000 0.938 76 N CB 1.090 39.614 38.487 0.062 0.000 1.144 76 N HN 0.384 nan 8.380 nan 0.000 0.500 77 L N 2.362 123.480 121.223 -0.175 0.000 2.187 77 L HA -0.132 4.208 4.340 -0.000 0.000 0.213 77 L C 1.509 178.314 176.870 -0.109 0.000 1.100 77 L CA 0.926 55.602 54.840 -0.274 0.000 0.765 77 L CB -0.127 41.688 42.059 -0.406 0.000 0.904 77 L HN 0.526 nan 8.230 nan 0.000 0.437 78 N N -1.077 117.591 118.700 -0.052 0.000 2.405 78 N HA 0.029 4.769 4.740 -0.000 0.000 0.175 78 N C 0.623 176.135 175.510 0.004 0.000 1.051 78 N CA 0.386 53.427 53.050 -0.015 0.000 0.899 78 N CB 0.466 38.951 38.487 -0.003 0.000 1.000 78 N HN 0.472 nan 8.380 nan 0.000 0.451 79 Q N 0.331 120.138 119.800 0.012 0.000 2.385 79 Q HA 0.299 4.639 4.340 -0.000 0.000 0.262 79 Q C -0.810 175.210 176.000 0.033 0.000 1.050 79 Q CA -0.774 55.044 55.803 0.025 0.000 0.903 79 Q CB 1.225 29.983 28.738 0.035 0.000 1.325 79 Q HN -0.076 nan 8.270 nan 0.000 0.485 80 N N -0.056 118.664 118.700 0.034 0.000 2.457 80 N HA 0.142 4.881 4.740 -0.000 0.000 0.250 80 N C -0.636 174.890 175.510 0.027 0.000 0.982 80 N CA 0.013 53.087 53.050 0.040 0.000 0.941 80 N CB 0.630 39.137 38.487 0.034 0.000 1.120 80 N HN 0.460 nan 8.380 nan 0.000 0.505 81 N N 2.295 121.007 118.700 0.020 0.000 2.416 81 N HA 0.133 4.873 4.740 -0.000 0.000 0.177 81 N C 0.800 176.272 175.510 -0.062 0.000 1.036 81 N CA 0.662 53.707 53.050 -0.009 0.000 0.901 81 N CB 0.263 38.749 38.487 -0.002 0.000 0.976 81 N HN 0.721 nan 8.380 nan 0.000 0.444 82 G N 0.065 108.837 108.800 -0.047 0.000 2.147 82 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 82 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 82 G C 0.646 175.470 174.900 -0.128 0.000 1.005 82 G CA 0.914 45.978 45.100 -0.060 0.000 0.713 82 G HN 0.493 nan 8.290 nan 0.000 0.515 83 T N -3.249 111.203 114.554 -0.170 0.000 3.130 83 T HA 0.456 4.805 4.350 -0.000 0.000 0.288 83 T C 0.284 174.895 174.700 -0.149 0.000 0.936 83 T CA 0.540 62.481 62.100 -0.265 0.000 0.897 83 T CB 0.810 69.285 68.868 -0.656 0.000 1.178 83 T HN 0.354 nan 8.240 nan 0.000 0.543 84 E N 1.756 121.884 120.200 -0.120 0.000 2.349 84 E HA 0.599 4.949 4.350 -0.000 0.000 0.265 84 E C -0.404 176.079 176.600 -0.195 0.000 1.064 84 E CA -0.346 55.923 56.400 -0.218 0.000 0.886 84 E CB 0.722 30.189 29.700 -0.388 0.000 1.036 84 E HN 0.393 nan 8.360 nan 0.000 0.413 85 Q N 1.365 120.978 119.800 -0.311 0.000 2.274 85 Q HA 0.335 4.674 4.340 -0.000 0.000 0.268 85 Q C -1.447 174.374 176.000 -0.299 0.000 1.015 85 Q CA -0.659 55.053 55.803 -0.152 0.000 0.775 85 Q CB 1.424 30.125 28.738 -0.062 0.000 1.256 85 Q HN 0.490 nan 8.270 nan 0.000 0.442 86 Y N 0.802 121.042 120.300 -0.101 0.000 2.328 86 Y HA 0.588 5.138 4.550 -0.000 0.000 0.337 86 Y C -0.126 175.689 175.900 -0.142 0.000 1.008 86 Y CA -0.907 57.098 58.100 -0.158 0.000 1.129 86 Y CB 1.464 39.790 38.460 -0.223 0.000 1.185 86 Y HN 0.338 nan 8.280 nan 0.000 0.476 87 V N 2.694 122.590 119.914 -0.031 0.000 2.841 87 V HA 0.867 4.987 4.120 -0.000 0.000 0.310 87 V C 0.060 176.119 176.094 -0.058 0.000 1.090 87 V CA -0.612 61.664 62.300 -0.040 0.000 0.930 87 V CB 2.001 33.798 31.823 -0.043 0.000 1.014 87 V HN 0.908 nan 8.190 nan 0.000 0.425 88 G N 3.429 112.205 108.800 -0.039 0.000 2.599 88 G HA2 0.502 4.462 3.960 -0.000 0.000 0.264 88 G HA3 0.502 4.462 3.960 -0.000 0.000 0.264 88 G C -0.770 174.128 174.900 -0.005 0.000 1.200 88 G CA -0.388 44.707 45.100 -0.008 0.000 0.896 88 G HN 0.863 nan 8.290 nan 0.000 0.536 89 V N 0.919 120.859 119.914 0.044 0.000 2.333 89 V HA 0.184 4.304 4.120 -0.000 0.000 0.274 89 V C 1.103 177.203 176.094 0.011 0.000 1.028 89 V CA -0.247 62.065 62.300 0.019 0.000 0.851 89 V CB 1.060 32.932 31.823 0.082 0.000 1.000 89 V HN 1.002 nan 8.190 nan 0.000 0.456 90 Q N 4.517 124.283 119.800 -0.058 0.000 2.163 90 Q HA 0.103 4.443 4.340 -0.000 0.000 0.198 90 Q C 0.803 176.776 176.000 -0.046 0.000 0.954 90 Q CA 1.074 56.844 55.803 -0.055 0.000 0.851 90 Q CB 0.453 29.130 28.738 -0.101 0.000 0.928 90 Q HN 0.649 nan 8.270 nan 0.000 0.459 91 K N 0.263 120.612 120.400 -0.085 0.000 2.523 91 K HA 0.415 4.735 4.320 -0.000 0.000 0.257 91 K C -1.743 174.846 176.600 -0.017 0.000 0.932 91 K CA -0.541 55.721 56.287 -0.041 0.000 0.812 91 K CB 1.581 34.047 32.500 -0.057 0.000 1.326 91 K HN 0.094 nan 8.250 nan 0.000 0.433 92 I N 3.915 124.510 120.570 0.041 0.000 2.382 92 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 92 I C -0.744 175.439 176.117 0.109 0.000 1.002 92 I CA -1.091 60.244 61.300 0.058 0.000 1.135 92 I CB 1.933 39.958 38.000 0.040 0.000 1.288 92 I HN 0.196 nan 8.210 nan 0.000 0.448 93 V N 7.533 127.545 119.914 0.163 0.000 2.293 93 V HA 0.292 4.412 4.120 -0.000 0.000 0.275 93 V C 0.197 176.460 176.094 0.281 0.000 1.021 93 V CA -0.635 61.788 62.300 0.206 0.000 0.815 93 V CB 1.434 33.375 31.823 0.196 0.000 1.025 93 V HN 0.391 nan 8.190 nan 0.000 0.448 94 V N 3.484 123.533 119.914 0.226 0.000 2.686 94 V HA 0.252 4.372 4.120 -0.000 0.000 0.295 94 V C 0.359 176.599 176.094 0.244 0.000 1.057 94 V CA -0.664 61.752 62.300 0.194 0.000 1.012 94 V CB 1.286 33.189 31.823 0.134 0.000 1.006 94 V HN 0.922 nan 8.190 nan 0.000 0.477 95 H N 6.419 125.479 119.070 -0.016 0.000 3.034 95 H HA 0.088 4.644 4.556 -0.000 0.000 0.324 95 H C -1.766 173.518 175.328 -0.074 0.000 1.015 95 H CA -0.762 55.105 56.048 -0.302 0.000 1.429 95 H CB 1.086 30.512 29.762 -0.560 0.000 1.429 95 H HN 0.380 nan 8.280 nan 0.000 0.585 96 P HA -0.198 nan 4.420 nan 0.000 0.218 96 P C 0.128 177.303 177.300 -0.207 0.000 1.146 96 P CA 1.362 64.236 63.100 -0.376 0.000 0.813 96 P CB 0.119 31.474 31.700 -0.575 0.000 0.778 97 Y N -3.292 116.910 120.300 -0.163 0.000 2.468 97 Y HA 0.131 4.680 4.550 -0.000 0.000 0.268 97 Y C 0.991 176.870 175.900 -0.034 0.000 1.177 97 Y CA -1.521 56.433 58.100 -0.243 0.000 1.265 97 Y CB -0.990 36.944 38.460 -0.877 0.000 1.103 97 Y HN 0.097 nan 8.280 nan 0.000 0.522 98 W N 2.582 123.962 121.300 0.133 0.000 2.210 98 W HA 0.112 4.772 4.660 -0.000 0.000 0.330 98 W C -0.745 175.834 176.519 0.100 0.000 1.334 98 W CA 0.214 57.649 57.345 0.150 0.000 1.227 98 W CB 0.460 29.992 29.460 0.120 0.000 1.178 98 W HN 0.114 nan 8.180 nan 0.000 0.560 99 N N 3.817 121.942 118.700 -0.958 0.000 2.504 99 N HA 0.064 4.803 4.740 -0.000 0.000 0.280 99 N C 0.642 175.321 175.510 -1.385 0.000 1.052 99 N CA -0.300 52.215 53.050 -0.892 0.000 0.887 99 N CB 1.368 39.598 38.487 -0.429 0.000 1.323 99 N HN 0.320 nan 8.380 nan 0.000 0.509 100 T N 1.319 115.257 114.554 -1.026 0.000 2.685 100 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 100 T C 0.682 175.162 174.700 -0.367 0.000 1.034 100 T CA 1.268 63.056 62.100 -0.520 0.000 1.149 100 T CB -0.098 68.714 68.868 -0.094 0.000 0.860 100 T HN 0.578 nan 8.240 nan 0.000 0.449 101 D N 0.714 120.925 120.400 -0.316 0.000 2.363 101 D HA 0.016 4.656 4.640 -0.000 0.000 0.220 101 D C 0.411 176.573 176.300 -0.232 0.000 0.994 101 D CA 0.624 54.497 54.000 -0.212 0.000 0.890 101 D CB 0.072 40.780 40.800 -0.153 0.000 0.906 101 D HN 0.300 nan 8.370 nan 0.000 0.530 102 D N 0.582 120.783 120.400 -0.330 0.000 2.552 102 D HA 0.013 4.652 4.640 -0.000 0.000 0.285 102 D C 0.964 177.098 176.300 -0.277 0.000 1.206 102 D CA -0.328 53.515 54.000 -0.262 0.000 0.826 102 D CB 0.845 41.526 40.800 -0.198 0.000 1.179 102 D HN -0.239 nan 8.370 nan 0.000 0.508 103 V N 2.146 121.910 119.914 -0.249 0.000 2.594 103 V HA -0.133 3.986 4.120 -0.000 0.000 0.253 103 V C 1.988 177.976 176.094 -0.178 0.000 1.069 103 V CA 2.392 64.638 62.300 -0.091 0.000 1.082 103 V CB -0.112 31.627 31.823 -0.140 0.000 0.680 103 V HN 0.487 nan 8.190 nan 0.000 0.469 104 A N -0.628 122.002 122.820 -0.318 0.000 2.209 104 A HA 0.273 4.593 4.320 -0.000 0.000 0.212 104 A C 2.200 179.739 177.584 -0.076 0.000 1.158 104 A CA 1.257 53.142 52.037 -0.254 0.000 0.742 104 A CB -0.510 18.340 19.000 -0.249 0.000 0.790 104 A HN 0.782 nan 8.150 nan 0.000 0.472 105 A N -1.265 121.523 122.820 -0.052 0.000 2.169 105 A HA 0.461 4.781 4.320 -0.000 0.000 0.212 105 A C 1.555 179.152 177.584 0.021 0.000 1.153 105 A CA 1.332 53.370 52.037 0.002 0.000 0.756 105 A CB -0.802 18.206 19.000 0.013 0.000 0.813 105 A HN 1.996 nan 8.150 nan 0.000 0.471 106 G N -2.196 106.642 108.800 0.063 0.000 2.587 106 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.212 106 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.212 106 G C 0.135 175.151 174.900 0.194 0.000 1.327 106 G CA -0.079 45.026 45.100 0.007 0.000 0.898 106 G HN 1.106 nan 8.290 nan 0.000 0.551 107 Y N -1.564 118.835 120.300 0.164 0.000 4.490 107 Y HA -0.155 4.395 4.550 -0.000 0.000 0.233 107 Y C 0.929 176.844 175.900 0.026 0.000 1.101 107 Y CA 1.071 59.198 58.100 0.045 0.000 2.010 107 Y CB -1.772 36.810 38.460 0.204 0.000 1.622 107 Y HN 0.781 nan 8.280 nan 0.000 0.675 108 D N 1.675 122.108 120.400 0.056 0.000 2.551 108 D HA 0.470 5.110 4.640 -0.000 0.000 0.223 108 D C -0.067 176.007 176.300 -0.377 0.000 1.144 108 D CA 0.407 54.248 54.000 -0.264 0.000 1.025 108 D CB -0.342 40.423 40.800 -0.059 0.000 1.085 108 D HN 0.453 nan 8.370 nan 0.000 0.506 109 I N 0.866 121.179 120.570 -0.429 0.000 2.787 109 I HA 0.625 4.795 4.170 -0.000 0.000 0.294 109 I C -1.911 174.089 176.117 -0.194 0.000 1.365 109 I CA -0.566 60.524 61.300 -0.349 0.000 1.029 109 I CB 1.716 39.415 38.000 -0.501 0.000 1.313 109 I HN 0.240 nan 8.210 nan 0.000 0.431 110 A N 7.229 130.013 122.820 -0.060 0.000 2.572 110 A HA 0.840 5.160 4.320 -0.000 0.000 0.295 110 A C -2.064 175.613 177.584 0.155 0.000 1.072 110 A CA -0.566 51.526 52.037 0.091 0.000 0.691 110 A CB 1.852 20.813 19.000 -0.066 0.000 1.291 110 A HN 0.616 nan 8.150 nan 0.000 0.404 111 L N 1.424 122.785 121.223 0.231 0.000 2.346 111 L HA 0.614 4.954 4.340 -0.000 0.000 0.276 111 L C -1.051 175.991 176.870 0.286 0.000 1.006 111 L CA -0.529 54.457 54.840 0.244 0.000 0.817 111 L CB 1.697 43.838 42.059 0.136 0.000 1.272 111 L HN 0.593 nan 8.230 nan 0.000 0.421 112 L N 3.392 124.763 121.223 0.247 0.000 2.349 112 L HA 0.557 4.897 4.340 -0.000 0.000 0.278 112 L C -0.192 176.562 176.870 -0.194 0.000 0.996 112 L CA -0.557 54.307 54.840 0.040 0.000 0.825 112 L CB 1.937 43.973 42.059 -0.039 0.000 1.243 112 L HN 0.584 nan 8.230 nan 0.000 0.412 113 R N 3.681 123.854 120.500 -0.545 0.000 2.234 113 R HA 0.514 4.854 4.340 -0.000 0.000 0.324 113 R C -0.672 175.326 176.300 -0.503 0.000 1.054 113 R CA -0.526 54.940 56.100 -1.056 0.000 0.912 113 R CB 0.704 30.306 30.300 -1.164 0.000 1.030 113 R HN 0.603 nan 8.270 nan 0.000 0.455 114 L N 3.503 124.468 121.223 -0.429 0.000 2.436 114 L HA 0.202 4.542 4.340 -0.000 0.000 0.265 114 L C 1.577 178.329 176.870 -0.197 0.000 1.168 114 L CA -0.254 54.450 54.840 -0.227 0.000 0.815 114 L CB 0.999 42.962 42.059 -0.160 0.000 1.109 114 L HN 0.798 nan 8.230 nan 0.000 0.462 115 A N 1.902 124.651 122.820 -0.117 0.000 2.015 115 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 115 A C 0.709 178.245 177.584 -0.079 0.000 1.163 115 A CA 1.183 53.168 52.037 -0.086 0.000 0.646 115 A CB -0.087 18.886 19.000 -0.046 0.000 0.806 115 A HN 0.828 nan 8.150 nan 0.000 0.448 116 Q N -1.446 118.308 119.800 -0.077 0.000 2.418 116 Q HA 0.491 4.831 4.340 -0.000 0.000 0.282 116 Q C -1.043 174.922 176.000 -0.057 0.000 1.044 116 Q CA -0.516 55.253 55.803 -0.057 0.000 0.813 116 Q CB 2.060 30.778 28.738 -0.034 0.000 1.428 116 Q HN 0.157 nan 8.270 nan 0.000 0.402 117 S N 0.879 116.554 115.700 -0.041 0.000 2.549 117 S HA 0.365 4.835 4.470 -0.000 0.000 0.279 117 S C 0.107 174.700 174.600 -0.012 0.000 1.321 117 S CA -0.737 57.447 58.200 -0.026 0.000 1.054 117 S CB 0.446 63.640 63.200 -0.010 0.000 0.899 117 S HN 0.428 nan 8.310 nan 0.000 0.497 118 V N 1.582 121.493 119.914 -0.005 0.000 2.997 118 V HA 0.620 4.739 4.120 -0.000 0.000 0.311 118 V C 0.227 176.329 176.094 0.015 0.000 1.066 118 V CA -0.741 61.561 62.300 0.003 0.000 1.039 118 V CB 0.906 32.732 31.823 0.004 0.000 1.081 118 V HN 0.713 nan 8.190 nan 0.000 0.467 119 T N 4.102 118.668 114.554 0.019 0.000 2.767 119 T HA 0.576 4.925 4.350 -0.000 0.000 0.288 119 T C -0.082 174.639 174.700 0.034 0.000 0.963 119 T CA -0.282 61.833 62.100 0.025 0.000 1.019 119 T CB 0.705 69.588 68.868 0.026 0.000 0.923 119 T HN 0.587 nan 8.240 nan 0.000 0.468 120 L N 4.416 125.657 121.223 0.030 0.000 2.371 120 L HA 0.535 4.875 4.340 -0.000 0.000 0.272 120 L C 0.498 177.384 176.870 0.026 0.000 1.124 120 L CA -0.565 54.294 54.840 0.031 0.000 0.816 120 L CB 0.406 42.479 42.059 0.024 0.000 1.129 120 L HN 0.836 nan 8.230 nan 0.000 0.448 121 N N -1.083 117.630 118.700 0.022 0.000 3.441 121 N HA 0.120 4.860 4.740 -0.000 0.000 0.313 121 N C -0.011 175.447 175.510 -0.086 0.000 1.526 121 N CA -0.556 52.490 53.050 -0.007 0.000 0.871 121 N CB 0.350 38.867 38.487 0.050 0.000 1.779 121 N HN 0.199 nan 8.380 nan 0.000 0.529 122 S N -1.366 114.194 115.700 -0.233 0.000 2.440 122 S HA -0.104 4.365 4.470 -0.000 0.000 0.238 122 S C 0.609 174.875 174.600 -0.556 0.000 1.010 122 S CA 1.361 59.277 58.200 -0.473 0.000 0.972 122 S CB -0.698 62.049 63.200 -0.754 0.000 0.774 122 S HN 0.545 nan 8.310 nan 0.000 0.501 123 Y N -0.207 120.088 120.300 -0.008 0.000 2.442 123 Y HA 0.409 4.958 4.550 -0.000 0.000 0.250 123 Y C 0.209 176.124 175.900 0.026 0.000 1.113 123 Y CA -0.359 57.744 58.100 0.005 0.000 1.273 123 Y CB 0.645 39.109 38.460 0.008 0.000 1.138 123 Y HN -0.042 nan 8.280 nan 0.000 0.522 124 V N 2.074 122.063 119.914 0.125 0.000 2.447 124 V HA 0.410 4.529 4.120 -0.000 0.000 0.292 124 V C -0.701 175.427 176.094 0.058 0.000 1.021 124 V CA -0.755 61.604 62.300 0.098 0.000 0.850 124 V CB 1.340 33.217 31.823 0.090 0.000 1.005 124 V HN 0.020 nan 8.190 nan 0.000 0.426 125 Q N 3.246 123.083 119.800 0.063 0.000 2.495 125 Q HA 0.652 4.992 4.340 -0.000 0.000 0.287 125 Q C -1.048 174.996 176.000 0.073 0.000 1.078 125 Q CA -0.777 55.056 55.803 0.051 0.000 0.793 125 Q CB 3.275 32.031 28.738 0.031 0.000 1.459 125 Q HN 0.593 nan 8.270 nan 0.000 0.422 126 L N 0.346 121.609 121.223 0.067 0.000 2.375 126 L HA 0.588 4.928 4.340 -0.000 0.000 0.271 126 L C 0.931 177.857 176.870 0.093 0.000 1.107 126 L CA -0.733 54.154 54.840 0.078 0.000 0.806 126 L CB 0.740 42.837 42.059 0.064 0.000 1.146 126 L HN 0.636 nan 8.230 nan 0.000 0.447 127 G N 0.803 109.666 108.800 0.105 0.000 2.420 127 G HA2 0.433 4.392 3.960 -0.000 0.000 0.284 127 G HA3 0.433 4.392 3.960 -0.000 0.000 0.284 127 G C -0.542 174.415 174.900 0.094 0.000 1.177 127 G CA -0.379 44.797 45.100 0.128 0.000 0.841 127 G HN 0.498 nan 8.290 nan 0.000 0.527 128 V N 2.511 122.488 119.914 0.106 0.000 2.439 128 V HA 0.684 4.803 4.120 -0.000 0.000 0.282 128 V C -0.077 176.040 176.094 0.037 0.000 1.039 128 V CA -0.926 61.414 62.300 0.068 0.000 0.913 128 V CB 0.713 32.582 31.823 0.075 0.000 0.983 128 V HN 0.526 nan 8.190 nan 0.000 0.460 129 L N 7.604 128.826 121.223 -0.001 0.000 2.343 129 L HA 0.606 4.946 4.340 -0.000 0.000 0.275 129 L C -1.806 175.014 176.870 -0.084 0.000 1.056 129 L CA -1.782 53.026 54.840 -0.053 0.000 0.804 129 L CB 1.666 43.704 42.059 -0.036 0.000 1.203 129 L HN 0.561 nan 8.230 nan 0.000 0.440 130 P HA 0.238 nan 4.420 nan 0.000 0.276 130 P C -0.939 176.316 177.300 -0.074 0.000 1.261 130 P CA -0.687 62.313 63.100 -0.166 0.000 0.800 130 P CB 0.750 32.195 31.700 -0.426 0.000 1.066 131 R N 0.087 120.570 120.500 -0.028 0.000 2.643 131 R HA 0.384 4.724 4.340 -0.000 0.000 0.270 131 R C 0.513 176.807 176.300 -0.010 0.000 1.061 131 R CA -0.354 55.739 56.100 -0.011 0.000 1.107 131 R CB 0.114 30.416 30.300 0.004 0.000 0.999 131 R HN 0.576 nan 8.270 nan 0.000 0.460 132 A N 1.214 124.031 122.820 -0.005 0.000 2.561 132 A HA 0.304 4.624 4.320 -0.000 0.000 0.234 132 A C 1.380 178.960 177.584 -0.005 0.000 1.055 132 A CA 0.761 52.796 52.037 -0.004 0.000 0.756 132 A CB -0.391 18.609 19.000 -0.000 0.000 0.986 132 A HN 0.949 nan 8.150 nan 0.000 0.505 133 G N 1.523 110.315 108.800 -0.013 0.000 2.189 133 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.267 133 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.267 133 G C 0.524 175.427 174.900 0.004 0.000 0.975 133 G CA 0.765 45.856 45.100 -0.015 0.000 0.644 133 G HN 1.289 nan 8.290 nan 0.000 0.537 134 T N 2.203 116.772 114.554 0.025 0.000 2.867 134 T HA 0.459 4.809 4.350 -0.000 0.000 0.297 134 T C 0.467 175.214 174.700 0.078 0.000 0.989 134 T CA 0.368 62.505 62.100 0.061 0.000 1.159 134 T CB 0.889 69.820 68.868 0.106 0.000 0.928 134 T HN 0.235 nan 8.240 nan 0.000 0.538 135 I N 4.156 124.757 120.570 0.051 0.000 2.474 135 I HA 0.394 4.564 4.170 -0.000 0.000 0.294 135 I C 0.160 176.284 176.117 0.013 0.000 1.005 135 I CA -0.872 60.447 61.300 0.032 0.000 1.113 135 I CB 1.646 39.651 38.000 0.008 0.000 1.289 135 I HN 0.480 nan 8.210 nan 0.000 0.436 136 L N 4.227 125.439 121.223 -0.019 0.000 2.357 136 L HA 0.571 4.911 4.340 -0.000 0.000 0.273 136 L C 0.816 177.660 176.870 -0.044 0.000 1.080 136 L CA -0.585 54.214 54.840 -0.068 0.000 0.803 136 L CB 1.440 43.404 42.059 -0.157 0.000 1.174 136 L HN 0.703 nan 8.230 nan 0.000 0.443 137 A N 2.308 125.103 122.820 -0.041 0.000 2.406 137 A HA 0.107 4.427 4.320 -0.000 0.000 0.243 137 A C 0.040 177.604 177.584 -0.034 0.000 1.082 137 A CA -0.289 51.732 52.037 -0.027 0.000 0.786 137 A CB 0.002 18.990 19.000 -0.021 0.000 1.029 137 A HN 0.799 nan 8.150 nan 0.000 0.495 138 N N 0.339 119.023 118.700 -0.027 0.000 2.458 138 N HA 0.036 4.776 4.740 -0.000 0.000 0.258 138 N C 0.325 175.816 175.510 -0.031 0.000 1.219 138 N CA 1.220 54.249 53.050 -0.034 0.000 0.902 138 N CB -0.034 38.433 38.487 -0.033 0.000 1.076 138 N HN 0.743 nan 8.380 nan 0.000 0.455 139 N N 0.457 119.133 118.700 -0.041 0.000 2.780 139 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 139 N C -1.426 174.072 175.510 -0.020 0.000 1.102 139 N CA 0.798 53.830 53.050 -0.030 0.000 0.697 139 N CB -1.206 37.281 38.487 -0.000 0.000 1.028 139 N HN 0.426 nan 8.380 nan 0.000 0.554 140 S N 0.978 116.648 115.700 -0.050 0.000 2.565 140 S HA 0.362 4.832 4.470 -0.000 0.000 0.274 140 S C -2.259 172.323 174.600 -0.029 0.000 1.309 140 S CA -0.767 57.409 58.200 -0.040 0.000 1.043 140 S CB 1.142 64.290 63.200 -0.086 0.000 0.939 140 S HN 0.186 nan 8.310 nan 0.000 0.504 141 P HA 0.281 nan 4.420 nan 0.000 0.275 141 P C -0.987 176.397 177.300 0.140 0.000 1.276 141 P CA -0.144 63.074 63.100 0.197 0.000 0.782 141 P CB -0.184 31.689 31.700 0.288 0.000 0.851 142 c N 4.033 122.605 118.600 -0.047 0.000 3.080 142 c HA 0.613 5.183 4.570 -0.000 0.000 0.307 142 c C -0.752 173.225 174.090 -0.189 0.000 1.311 142 c CA -0.474 55.850 56.329 -0.009 0.000 1.533 142 c CB 1.482 43.899 42.510 -0.154 0.000 1.970 142 c HN 0.502 nan 8.230 nan 0.000 0.467 143 Y N 0.641 120.939 120.300 -0.002 0.000 2.442 143 Y HA 0.675 5.225 4.550 -0.000 0.000 0.344 143 Y C -0.102 175.681 175.900 -0.196 0.000 0.976 143 Y CA -0.565 57.486 58.100 -0.082 0.000 1.040 143 Y CB 1.432 39.811 38.460 -0.135 0.000 1.228 143 Y HN 0.647 nan 8.280 nan 0.000 0.451 144 I N 3.307 123.860 120.570 -0.028 0.000 2.460 144 I HA 0.628 4.798 4.170 -0.000 0.000 0.298 144 I C -0.630 175.404 176.117 -0.139 0.000 0.989 144 I CA -0.220 61.043 61.300 -0.061 0.000 1.173 144 I CB 1.226 39.262 38.000 0.060 0.000 1.338 144 I HN 0.790 nan 8.210 nan 0.000 0.456 145 T N 2.625 117.057 114.554 -0.205 0.000 2.906 145 T HA 0.951 5.301 4.350 -0.000 0.000 0.295 145 T C -0.374 174.194 174.700 -0.221 0.000 1.061 145 T CA -0.581 61.339 62.100 -0.302 0.000 1.000 145 T CB 1.894 70.440 68.868 -0.536 0.000 1.103 145 T HN 1.085 nan 8.240 nan 0.000 0.486 146 G N -0.224 108.386 108.800 -0.317 0.000 2.321 146 G HA2 0.354 4.313 3.960 -0.000 0.000 0.298 146 G HA3 0.354 4.313 3.960 -0.000 0.000 0.298 146 G C -1.136 173.564 174.900 -0.332 0.000 1.385 146 G CA -0.844 44.099 45.100 -0.262 0.000 0.856 146 G HN 0.672 nan 8.290 nan 0.000 0.584 147 W N 1.073 122.346 121.300 -0.046 0.000 3.123 147 W HA 0.364 5.024 4.660 -0.000 0.000 0.383 147 W C 1.232 177.707 176.519 -0.073 0.000 1.102 147 W CA -0.072 57.175 57.345 -0.162 0.000 1.865 147 W CB 0.756 29.922 29.460 -0.491 0.000 1.111 147 W HN 0.849 nan 8.180 nan 0.000 0.621 148 G N 1.065 109.987 108.800 0.203 0.000 2.712 148 G HA2 0.198 4.157 3.960 -0.000 0.000 0.258 148 G HA3 0.198 4.157 3.960 -0.000 0.000 0.258 148 G C -0.281 174.699 174.900 0.132 0.000 1.241 148 G CA -0.544 44.672 45.100 0.194 0.000 0.923 148 G HN -0.155 nan 8.290 nan 0.000 0.548 149 L N -0.171 121.125 121.223 0.123 0.000 2.543 149 L HA 0.087 4.427 4.340 -0.000 0.000 0.285 149 L C 2.171 179.085 176.870 0.073 0.000 1.236 149 L CA 1.139 56.036 54.840 0.094 0.000 0.871 149 L CB 0.805 42.917 42.059 0.088 0.000 1.121 149 L HN 0.718 nan 8.230 nan 0.000 0.501 150 T N -0.068 114.523 114.554 0.063 0.000 3.107 150 T HA 0.286 4.636 4.350 -0.000 0.000 0.249 150 T C 0.750 175.478 174.700 0.046 0.000 1.096 150 T CA -0.101 62.030 62.100 0.050 0.000 1.012 150 T CB 0.057 68.953 68.868 0.046 0.000 0.977 150 T HN 0.475 nan 8.240 nan 0.000 0.527 151 R N -0.073 120.456 120.500 0.049 0.000 2.663 151 R HA 0.383 4.723 4.340 -0.000 0.000 0.267 151 R C -1.308 175.020 176.300 0.047 0.000 1.038 151 R CA -0.584 55.542 56.100 0.043 0.000 0.886 151 R CB 1.552 31.875 30.300 0.039 0.000 1.249 151 R HN 0.067 nan 8.270 nan 0.000 0.463 152 T N 3.331 117.910 114.554 0.042 0.000 2.867 152 T HA 0.037 4.387 4.350 -0.000 0.000 0.297 152 T C 0.311 175.037 174.700 0.042 0.000 0.989 152 T CA 0.365 62.491 62.100 0.044 0.000 1.159 152 T CB 0.007 68.898 68.868 0.037 0.000 0.928 152 T HN 0.647 nan 8.240 nan 0.000 0.538 153 N N 0.810 119.538 118.700 0.048 0.000 2.741 153 N HA -0.140 4.600 4.740 -0.000 0.000 0.250 153 N C 0.589 176.127 175.510 0.046 0.000 1.115 153 N CA 1.118 54.196 53.050 0.046 0.000 0.724 153 N CB -1.312 37.198 38.487 0.037 0.000 1.090 153 N HN 0.805 nan 8.380 nan 0.000 0.558 154 G N -0.182 108.648 108.800 0.051 0.000 2.882 154 G HA2 0.531 4.491 3.960 -0.000 0.000 0.164 154 G HA3 0.531 4.491 3.960 -0.000 0.000 0.164 154 G C 0.029 174.964 174.900 0.058 0.000 1.429 154 G CA 0.008 45.138 45.100 0.050 0.000 1.059 154 G HN 0.322 nan 8.290 nan 0.000 0.581 155 Q N -1.072 118.764 119.800 0.060 0.000 2.433 155 Q HA 0.634 4.973 4.340 -0.000 0.000 0.279 155 Q C -0.822 175.226 176.000 0.078 0.000 1.105 155 Q CA -0.921 54.923 55.803 0.068 0.000 0.815 155 Q CB 1.928 30.700 28.738 0.057 0.000 1.403 155 Q HN 0.349 nan 8.270 nan 0.000 0.435 156 L N 1.206 122.484 121.223 0.092 0.000 2.492 156 L HA 0.290 4.630 4.340 -0.000 0.000 0.280 156 L C 0.385 177.308 176.870 0.090 0.000 1.240 156 L CA -0.107 54.796 54.840 0.106 0.000 0.831 156 L CB 0.238 42.365 42.059 0.113 0.000 1.100 156 L HN 0.849 nan 8.230 nan 0.000 0.505 157 A N 1.655 124.540 122.820 0.110 0.000 2.286 157 A HA 0.279 4.599 4.320 -0.000 0.000 0.286 157 A C 0.588 178.258 177.584 0.143 0.000 1.097 157 A CA -0.321 51.779 52.037 0.106 0.000 0.821 157 A CB 0.832 19.882 19.000 0.085 0.000 1.076 157 A HN 0.884 nan 8.150 nan 0.000 0.490 158 Q N -0.481 119.383 119.800 0.105 0.000 2.250 158 Q HA 0.038 4.378 4.340 -0.000 0.000 0.200 158 Q C 0.384 176.468 176.000 0.139 0.000 0.941 158 Q CA 1.319 57.173 55.803 0.085 0.000 0.872 158 Q CB 0.138 28.903 28.738 0.044 0.000 0.965 158 Q HN 0.918 nan 8.270 nan 0.000 0.480 159 T N -1.644 112.969 114.554 0.099 0.000 2.885 159 T HA 0.437 4.786 4.350 -0.000 0.000 0.285 159 T C -0.336 174.272 174.700 -0.153 0.000 1.019 159 T CA -0.964 61.103 62.100 -0.054 0.000 1.010 159 T CB 1.610 70.367 68.868 -0.185 0.000 1.022 159 T HN -0.016 nan 8.240 nan 0.000 0.466 160 L N 2.786 123.765 121.223 -0.407 0.000 2.601 160 L HA 0.195 4.535 4.340 -0.000 0.000 0.277 160 L C 0.028 176.706 176.870 -0.319 0.000 1.219 160 L CA 0.896 55.300 54.840 -0.726 0.000 0.915 160 L CB -0.214 41.504 42.059 -0.568 0.000 1.160 160 L HN 0.641 nan 8.230 nan 0.000 0.494 161 Q N 4.808 124.415 119.800 -0.323 0.000 2.301 161 Q HA 0.487 4.827 4.340 -0.000 0.000 0.267 161 Q C -0.997 174.934 176.000 -0.114 0.000 1.035 161 Q CA -0.576 55.150 55.803 -0.130 0.000 0.856 161 Q CB 2.086 30.773 28.738 -0.084 0.000 1.337 161 Q HN 0.763 nan 8.270 nan 0.000 0.450 162 Q N -0.824 118.972 119.800 -0.007 0.000 2.421 162 Q HA 0.896 5.236 4.340 -0.000 0.000 0.280 162 Q C -1.745 174.329 176.000 0.124 0.000 1.085 162 Q CA -1.164 54.652 55.803 0.022 0.000 0.807 162 Q CB 2.332 31.139 28.738 0.116 0.000 1.405 162 Q HN 0.547 nan 8.270 nan 0.000 0.419 163 A N 1.438 124.359 122.820 0.167 0.000 2.517 163 A HA 0.450 4.770 4.320 -0.000 0.000 0.297 163 A C -2.089 175.575 177.584 0.134 0.000 1.050 163 A CA -0.661 51.479 52.037 0.171 0.000 0.694 163 A CB 1.202 20.251 19.000 0.083 0.000 1.277 163 A HN 0.704 nan 8.150 nan 0.000 0.400 164 Y N 2.122 122.373 120.300 -0.081 0.000 2.569 164 Y HA 0.485 5.035 4.550 -0.000 0.000 0.332 164 Y C -0.799 174.958 175.900 -0.238 0.000 1.120 164 Y CA -0.195 57.638 58.100 -0.446 0.000 1.416 164 Y CB 0.616 38.873 38.460 -0.338 0.000 1.210 164 Y HN 0.501 nan 8.280 nan 0.000 0.528 165 L N 10.479 131.259 121.223 -0.739 0.000 2.490 165 L HA 0.435 4.775 4.340 -0.000 0.000 0.256 165 L C -2.428 174.074 176.870 -0.614 0.000 1.089 165 L CA -2.000 52.522 54.840 -0.529 0.000 0.916 165 L CB 1.302 43.231 42.059 -0.218 0.000 1.188 165 L HN 0.520 nan 8.230 nan 0.000 0.476 166 P HA 0.146 nan 4.420 nan 0.000 0.272 166 P C -0.253 176.903 177.300 -0.241 0.000 1.223 166 P CA -0.167 62.649 63.100 -0.473 0.000 0.784 166 P CB 0.565 32.039 31.700 -0.376 0.000 0.923 167 T N -1.057 113.391 114.554 -0.176 0.000 2.860 167 T HA 0.316 4.666 4.350 -0.000 0.000 0.299 167 T C 0.109 174.762 174.700 -0.077 0.000 1.045 167 T CA -0.509 61.521 62.100 -0.117 0.000 1.071 167 T CB 0.257 69.057 68.868 -0.113 0.000 0.985 167 T HN 0.193 nan 8.240 nan 0.000 0.537 168 V N 3.288 123.169 119.914 -0.054 0.000 2.380 168 V HA 0.289 4.409 4.120 -0.000 0.000 0.286 168 V C -0.151 175.904 176.094 -0.065 0.000 1.015 168 V CA -1.189 61.065 62.300 -0.077 0.000 0.834 168 V CB 0.911 32.681 31.823 -0.089 0.000 1.009 168 V HN 1.163 nan 8.190 nan 0.000 0.428 169 D N 2.602 122.965 120.400 -0.062 0.000 2.364 169 D HA -0.120 4.520 4.640 -0.000 0.000 0.236 169 D C 1.066 177.371 176.300 0.008 0.000 1.221 169 D CA -0.027 53.966 54.000 -0.012 0.000 0.891 169 D CB 0.701 41.497 40.800 -0.008 0.000 1.190 169 D HN 0.462 nan 8.370 nan 0.000 0.449 170 Y N 1.405 121.675 120.300 -0.051 0.000 2.114 170 Y HA -0.277 4.272 4.550 -0.000 0.000 0.282 170 Y C 2.495 178.371 175.900 -0.041 0.000 1.165 170 Y CA 2.573 60.652 58.100 -0.036 0.000 1.148 170 Y CB -0.868 37.578 38.460 -0.023 0.000 0.972 170 Y HN 0.523 nan 8.280 nan 0.000 0.504 171 A N 0.348 123.089 122.820 -0.133 0.000 1.917 171 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 171 A C 2.367 179.805 177.584 -0.242 0.000 1.182 171 A CA 2.390 54.300 52.037 -0.211 0.000 0.633 171 A CB -1.157 17.802 19.000 -0.068 0.000 0.819 171 A HN 0.599 nan 8.150 nan 0.000 0.448 172 I N -1.680 118.754 120.570 -0.228 0.000 2.400 172 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 172 I C 2.570 178.409 176.117 -0.464 0.000 1.109 172 I CA 0.828 61.932 61.300 -0.326 0.000 1.425 172 I CB -0.402 37.376 38.000 -0.370 0.000 1.094 172 I HN 0.492 nan 8.210 nan 0.000 0.425 173 c N 1.048 119.437 118.600 -0.350 0.000 2.432 173 c HA -0.075 4.495 4.570 -0.000 0.000 0.280 173 c C 2.946 177.024 174.090 -0.019 0.000 1.353 173 c CA 1.440 57.662 56.329 -0.179 0.000 1.766 173 c CB -1.060 41.443 42.510 -0.013 0.000 1.924 173 c HN 0.610 nan 8.230 nan 0.000 0.509 174 S N 0.206 115.784 115.700 -0.203 0.000 2.605 174 S HA 0.121 4.591 4.470 -0.000 0.000 0.217 174 S C 0.552 175.094 174.600 -0.097 0.000 0.958 174 S CA 0.377 58.470 58.200 -0.179 0.000 0.919 174 S CB -0.504 62.357 63.200 -0.566 0.000 0.780 174 S HN 0.734 nan 8.310 nan 0.000 0.507 175 S N 0.885 116.552 115.700 -0.055 0.000 2.601 175 S HA 0.386 4.856 4.470 -0.000 0.000 0.271 175 S C 1.057 175.710 174.600 0.088 0.000 1.305 175 S CA -0.353 57.852 58.200 0.007 0.000 1.022 175 S CB 1.185 64.397 63.200 0.020 0.000 0.940 175 S HN 0.160 nan 8.310 nan 0.000 0.525 176 S N 1.758 117.493 115.700 0.057 0.000 2.420 176 S HA -0.137 4.333 4.470 -0.000 0.000 0.237 176 S C 2.070 176.691 174.600 0.036 0.000 1.023 176 S CA 1.508 59.735 58.200 0.045 0.000 0.991 176 S CB -0.747 62.465 63.200 0.020 0.000 0.792 176 S HN 0.993 nan 8.310 nan 0.000 0.488 177 S N -0.370 115.372 115.700 0.071 0.000 2.515 177 S HA 0.069 4.539 4.470 -0.000 0.000 0.231 177 S C 0.852 175.354 174.600 -0.164 0.000 0.987 177 S CA 0.314 58.500 58.200 -0.023 0.000 0.936 177 S CB -0.218 62.987 63.200 0.009 0.000 0.766 177 S HN 0.515 nan 8.310 nan 0.000 0.528 178 Y N -1.151 119.103 120.300 -0.076 0.000 2.583 178 Y HA 0.456 5.006 4.550 -0.000 0.000 0.116 178 Y C 1.330 177.132 175.900 -0.163 0.000 0.926 178 Y CA -0.938 57.090 58.100 -0.120 0.000 1.758 178 Y CB -0.503 37.950 38.460 -0.012 0.000 1.119 178 Y HN 0.126 nan 8.280 nan 0.000 0.307 179 W N 0.631 122.059 121.300 0.214 0.000 2.942 179 W HA 0.344 5.004 4.660 -0.000 0.000 0.263 179 W C 1.324 177.897 176.519 0.090 0.000 1.296 179 W CA 1.078 58.501 57.345 0.131 0.000 1.504 179 W CB -0.149 29.395 29.460 0.141 0.000 1.096 179 W HN 0.664 nan 8.180 nan 0.000 0.639 180 G N 0.785 109.743 108.800 0.264 0.000 2.566 180 G HA2 -0.474 3.486 3.960 -0.000 0.000 0.280 180 G HA3 -0.474 3.486 3.960 -0.000 0.000 0.280 180 G C 1.038 176.025 174.900 0.147 0.000 1.225 180 G CA 0.597 45.787 45.100 0.150 0.000 0.966 180 G HN 0.174 nan 8.290 nan 0.000 0.560 181 S N -0.501 115.271 115.700 0.120 0.000 2.507 181 S HA -0.018 4.452 4.470 -0.000 0.000 0.235 181 S C 2.352 177.033 174.600 0.135 0.000 0.988 181 S CA 2.174 60.440 58.200 0.110 0.000 0.944 181 S CB -0.583 62.664 63.200 0.078 0.000 0.762 181 S HN 0.850 nan 8.310 nan 0.000 0.526 182 T N 1.142 115.808 114.554 0.188 0.000 2.881 182 T HA 0.058 4.408 4.350 -0.000 0.000 0.270 182 T C 0.537 175.324 174.700 0.145 0.000 1.068 182 T CA 0.691 62.895 62.100 0.172 0.000 1.131 182 T CB -0.031 69.018 68.868 0.302 0.000 0.871 182 T HN 0.168 nan 8.240 nan 0.000 0.479 183 V N 2.305 122.327 119.914 0.181 0.000 2.465 183 V HA 0.285 4.405 4.120 -0.000 0.000 0.279 183 V C 0.200 176.440 176.094 0.244 0.000 1.045 183 V CA -0.496 61.900 62.300 0.160 0.000 0.938 183 V CB 1.436 33.351 31.823 0.154 0.000 0.986 183 V HN 0.219 nan 8.190 nan 0.000 0.467 184 K N 2.845 123.345 120.400 0.167 0.000 2.211 184 K HA 0.352 4.671 4.320 -0.000 0.000 0.237 184 K C 0.939 177.499 176.600 -0.067 0.000 1.002 184 K CA -0.689 55.657 56.287 0.098 0.000 0.885 184 K CB 1.318 33.806 32.500 -0.020 0.000 1.136 184 K HN 0.586 nan 8.250 nan 0.000 0.448 185 N N 0.331 118.784 118.700 -0.412 0.000 2.520 185 N HA -0.126 4.614 4.740 -0.000 0.000 0.185 185 N C 0.793 176.135 175.510 -0.280 0.000 1.068 185 N CA 0.557 53.231 53.050 -0.627 0.000 0.911 185 N CB 0.216 38.283 38.487 -0.700 0.000 0.961 185 N HN 0.479 nan 8.380 nan 0.000 0.446 186 S N -0.657 114.928 115.700 -0.193 0.000 2.671 186 S HA 0.211 4.681 4.470 -0.000 0.000 0.220 186 S C 0.408 174.993 174.600 -0.025 0.000 0.951 186 S CA -0.304 57.818 58.200 -0.130 0.000 0.932 186 S CB 0.034 63.114 63.200 -0.200 0.000 0.777 186 S HN 0.144 nan 8.310 nan 0.000 0.508 187 M N 0.754 120.340 119.600 -0.023 0.000 2.716 187 M HA 0.593 5.073 4.480 -0.000 0.000 0.307 187 M C -1.367 174.959 176.300 0.043 0.000 1.223 187 M CA -0.834 54.478 55.300 0.020 0.000 0.871 187 M CB 2.525 35.127 32.600 0.002 0.000 1.739 187 M HN -0.113 nan 8.290 nan 0.000 0.475 188 V N 0.506 120.466 119.914 0.077 0.000 2.656 188 V HA 0.480 4.600 4.120 -0.000 0.000 0.307 188 V C -1.058 175.132 176.094 0.159 0.000 1.051 188 V CA -0.771 61.582 62.300 0.088 0.000 0.893 188 V CB 1.916 33.766 31.823 0.046 0.000 0.999 188 V HN 0.961 nan 8.190 nan 0.000 0.426 189 c N 3.650 122.315 118.600 0.108 0.000 2.411 189 c HA 0.983 5.553 4.570 -0.000 0.000 0.330 189 c C 0.434 174.596 174.090 0.120 0.000 1.224 189 c CA -0.513 55.898 56.329 0.137 0.000 1.770 189 c CB 0.717 43.287 42.510 0.100 0.000 2.297 189 c HN 1.069 nan 8.230 nan 0.000 0.507 190 A N 2.154 125.096 122.820 0.203 0.000 2.549 190 A HA 0.933 5.253 4.320 -0.000 0.000 0.297 190 A C 0.032 177.677 177.584 0.102 0.000 1.061 190 A CA 0.484 52.569 52.037 0.081 0.000 0.690 190 A CB 0.891 19.869 19.000 -0.036 0.000 1.287 190 A HN 2.498 nan 8.150 nan 0.000 0.402 191 G N 0.610 109.409 108.800 -0.002 0.000 2.498 191 G HA2 0.430 4.390 3.960 -0.000 0.000 0.245 191 G HA3 0.430 4.390 3.960 -0.000 0.000 0.245 191 G C 1.384 176.324 174.900 0.066 0.000 1.204 191 G CA 1.438 46.542 45.100 0.007 0.000 0.933 191 G HN 2.922 nan 8.290 nan 0.000 0.574 192 G N -0.867 107.979 108.800 0.076 0.000 2.131 192 G HA2 0.039 3.999 3.960 -0.000 0.000 0.223 192 G HA3 0.039 3.999 3.960 -0.000 0.000 0.223 192 G C 0.673 175.598 174.900 0.042 0.000 0.990 192 G CA 1.310 46.461 45.100 0.085 0.000 0.671 192 G HN 2.219 nan 8.290 nan 0.000 0.521 193 D N -0.064 120.354 120.400 0.030 0.000 2.340 193 D HA 0.360 4.999 4.640 -0.000 0.000 0.220 193 D C 1.899 178.204 176.300 0.008 0.000 1.039 193 D CA 0.714 54.726 54.000 0.020 0.000 0.866 193 D CB -0.553 40.264 40.800 0.028 0.000 0.913 193 D HN 1.558 nan 8.370 nan 0.000 0.523 194 G N -0.587 108.215 108.800 0.004 0.000 2.184 194 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.264 194 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.264 194 G C 0.929 175.835 174.900 0.009 0.000 0.975 194 G CA 0.560 45.658 45.100 -0.003 0.000 0.642 194 G HN 0.395 nan 8.290 nan 0.000 0.536 195 V N -0.417 119.508 119.914 0.019 0.000 3.013 195 V HA 0.364 4.484 4.120 -0.000 0.000 0.238 195 V C 1.379 177.493 176.094 0.033 0.000 1.161 195 V CA 1.290 63.605 62.300 0.026 0.000 1.170 195 V CB 0.230 32.071 31.823 0.031 0.000 0.917 195 V HN 0.322 nan 8.190 nan 0.000 0.478 196 R N 0.628 121.148 120.500 0.034 0.000 2.589 196 R HA 0.718 5.058 4.340 -0.000 0.000 0.293 196 R C -0.565 175.756 176.300 0.036 0.000 0.963 196 R CA 0.390 56.512 56.100 0.037 0.000 0.905 196 R CB 1.997 32.320 30.300 0.038 0.000 1.144 196 R HN 0.529 nan 8.270 nan 0.000 0.459 197 S N -0.263 115.462 115.700 0.042 0.000 2.688 197 S HA 0.389 4.859 4.470 -0.000 0.000 0.269 197 S C -0.525 174.103 174.600 0.046 0.000 1.060 197 S CA -0.862 57.367 58.200 0.049 0.000 0.844 197 S CB 0.564 63.792 63.200 0.048 0.000 1.095 197 S HN 0.699 nan 8.310 nan 0.000 0.466 198 G N -0.628 108.194 108.800 0.036 0.000 2.562 198 G HA2 0.618 4.578 3.960 -0.000 0.000 0.275 198 G HA3 0.618 4.578 3.960 -0.000 0.000 0.275 198 G C -0.281 174.634 174.900 0.026 0.000 1.196 198 G CA -0.202 44.912 45.100 0.023 0.000 0.908 198 G HN 1.261 nan 8.290 nan 0.000 0.524 199 c N -1.526 117.101 118.600 0.045 0.000 3.320 199 c HA 0.497 5.067 4.570 -0.000 0.000 0.335 199 c C -0.688 173.455 174.090 0.088 0.000 1.430 199 c CA -0.751 55.616 56.329 0.064 0.000 1.271 199 c CB 1.277 43.828 42.510 0.068 0.000 1.609 199 c HN 0.807 nan 8.230 nan 0.000 0.457 200 Q N 0.944 120.804 119.800 0.100 0.000 2.320 200 Q HA 0.398 4.737 4.340 -0.000 0.000 0.311 200 Q C 0.987 177.084 176.000 0.161 0.000 1.083 200 Q CA 2.157 58.035 55.803 0.125 0.000 1.001 200 Q CB 0.073 28.880 28.738 0.115 0.000 1.074 200 Q HN 1.425 nan 8.270 nan 0.000 0.379 201 G N 2.558 111.472 108.800 0.190 0.000 2.253 201 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.209 201 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.209 201 G C 0.486 175.575 174.900 0.315 0.000 0.997 201 G CA 0.075 45.341 45.100 0.276 0.000 0.640 201 G HN 0.612 nan 8.290 nan 0.000 0.496 202 D N 1.045 121.566 120.400 0.202 0.000 2.346 202 D HA 0.183 4.823 4.640 -0.000 0.000 0.206 202 D C 1.362 177.731 176.300 0.115 0.000 1.001 202 D CA 0.694 54.791 54.000 0.161 0.000 0.871 202 D CB 0.149 41.006 40.800 0.094 0.000 0.943 202 D HN 0.351 nan 8.370 nan 0.000 0.518 203 S N -0.397 115.366 115.700 0.104 0.000 2.561 203 S HA 0.238 4.708 4.470 -0.000 0.000 0.294 203 S C 1.605 176.196 174.600 -0.015 0.000 1.294 203 S CA 0.871 59.110 58.200 0.064 0.000 1.055 203 S CB 0.847 64.145 63.200 0.163 0.000 0.819 203 S HN 0.482 nan 8.310 nan 0.000 0.503 204 G N 1.891 110.653 108.800 -0.063 0.000 2.267 204 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.257 204 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.257 204 G C 0.494 175.383 174.900 -0.018 0.000 0.998 204 G CA 0.172 45.216 45.100 -0.093 0.000 0.620 204 G HN 1.161 nan 8.290 nan 0.000 0.529 205 G N 0.985 109.803 108.800 0.030 0.000 2.651 205 G HA2 0.571 4.530 3.960 -0.000 0.000 0.260 205 G HA3 0.571 4.530 3.960 -0.000 0.000 0.260 205 G C -1.810 173.088 174.900 -0.003 0.000 1.216 205 G CA -0.044 45.078 45.100 0.037 0.000 0.913 205 G HN 0.448 nan 8.290 nan 0.000 0.535 206 P HA 0.378 nan 4.420 nan 0.000 0.283 206 P C -1.245 175.838 177.300 -0.362 0.000 1.271 206 P CA -0.680 62.255 63.100 -0.275 0.000 0.841 206 P CB 2.143 33.535 31.700 -0.512 0.000 1.122 207 L N 2.700 123.680 121.223 -0.405 0.000 2.342 207 L HA 0.385 4.724 4.340 -0.000 0.000 0.276 207 L C -0.453 176.224 176.870 -0.322 0.000 0.997 207 L CA -0.430 54.141 54.840 -0.447 0.000 0.838 207 L CB 0.268 41.854 42.059 -0.789 0.000 1.224 207 L HN 0.341 nan 8.230 nan 0.000 0.416 208 H N 4.354 123.364 119.070 -0.101 0.000 2.552 208 H HA 0.398 4.954 4.556 -0.000 0.000 0.311 208 H C -0.821 174.660 175.328 0.255 0.000 1.071 208 H CA -0.535 55.574 56.048 0.101 0.000 1.307 208 H CB 1.151 30.947 29.762 0.056 0.000 1.416 208 H HN 0.577 nan 8.280 nan 0.000 0.464 209 c N 4.203 123.053 118.600 0.418 0.000 2.408 209 c HA 0.174 4.744 4.570 -0.000 0.000 0.321 209 c C 0.413 174.661 174.090 0.263 0.000 1.245 209 c CA -0.961 55.532 56.329 0.273 0.000 1.523 209 c CB 1.094 43.542 42.510 -0.104 0.000 2.178 209 c HN 0.652 nan 8.230 nan 0.000 0.488 210 L N 4.530 125.837 121.223 0.141 0.000 2.369 210 L HA 0.530 4.870 4.340 -0.000 0.000 0.279 210 L C -0.492 176.314 176.870 -0.108 0.000 1.108 210 L CA 0.788 55.498 54.840 -0.216 0.000 0.852 210 L CB 0.251 42.133 42.059 -0.295 0.000 1.169 210 L HN 0.564 nan 8.230 nan 0.000 0.452 211 V N 5.279 125.143 119.914 -0.084 0.000 2.447 211 V HA 0.351 4.471 4.120 -0.000 0.000 0.292 211 V C 0.143 176.216 176.094 -0.034 0.000 1.021 211 V CA -0.921 61.361 62.300 -0.029 0.000 0.850 211 V CB 1.133 32.990 31.823 0.057 0.000 1.005 211 V HN 0.877 nan 8.190 nan 0.000 0.426 212 N N 3.709 122.385 118.700 -0.040 0.000 2.727 212 N HA -0.216 4.524 4.740 -0.000 0.000 0.251 212 N C 1.119 176.598 175.510 -0.052 0.000 1.040 212 N CA 0.527 53.556 53.050 -0.034 0.000 0.712 212 N CB -0.698 37.781 38.487 -0.012 0.000 0.912 212 N HN 1.480 nan 8.380 nan 0.000 0.545 213 G N -0.397 108.349 108.800 -0.089 0.000 2.168 213 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.263 213 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.263 213 G C -0.156 174.663 174.900 -0.136 0.000 0.977 213 G CA 0.971 46.007 45.100 -0.108 0.000 0.659 213 G HN 0.692 nan 8.290 nan 0.000 0.533 214 Q N -0.827 118.888 119.800 -0.142 0.000 2.347 214 Q HA 0.635 4.975 4.340 -0.000 0.000 0.271 214 Q C -1.166 174.769 176.000 -0.107 0.000 1.064 214 Q CA -1.130 54.618 55.803 -0.091 0.000 0.800 214 Q CB 1.299 30.036 28.738 -0.001 0.000 1.304 214 Q HN 0.193 nan 8.270 nan 0.000 0.438 215 Y N 1.176 121.549 120.300 0.122 0.000 2.336 215 Y HA 0.583 5.133 4.550 -0.000 0.000 0.335 215 Y C 0.179 176.212 175.900 0.222 0.000 1.046 215 Y CA 0.039 58.261 58.100 0.204 0.000 1.198 215 Y CB 1.672 40.280 38.460 0.248 0.000 1.182 215 Y HN 0.657 nan 8.280 nan 0.000 0.502 216 A N 2.511 125.574 122.820 0.405 0.000 2.413 216 A HA 0.729 5.049 4.320 -0.000 0.000 0.307 216 A C -1.320 176.445 177.584 0.303 0.000 1.087 216 A CA -0.832 51.379 52.037 0.291 0.000 0.750 216 A CB 1.021 20.135 19.000 0.190 0.000 1.296 216 A HN 0.457 nan 8.150 nan 0.000 0.423 217 V N 3.555 123.541 119.914 0.121 0.000 2.370 217 V HA 0.138 4.257 4.120 -0.000 0.000 0.257 217 V C 0.799 176.847 176.094 -0.077 0.000 1.064 217 V CA 0.113 62.419 62.300 0.009 0.000 0.975 217 V CB -0.515 31.284 31.823 -0.039 0.000 1.067 217 V HN 0.991 nan 8.190 nan 0.000 0.485 218 H N 3.132 122.165 119.070 -0.061 0.000 2.592 218 H HA 0.297 4.853 4.556 -0.000 0.000 0.265 218 H C 1.030 176.307 175.328 -0.085 0.000 0.955 218 H CA 0.745 56.758 56.048 -0.059 0.000 1.175 218 H CB 1.466 31.188 29.762 -0.067 0.000 1.433 218 H HN 0.700 nan 8.280 nan 0.000 0.537 219 G N 0.269 109.040 108.800 -0.048 0.000 2.690 219 G HA2 0.445 4.405 3.960 -0.000 0.000 0.293 219 G HA3 0.445 4.405 3.960 -0.000 0.000 0.293 219 G C -1.506 173.417 174.900 0.040 0.000 1.399 219 G CA -0.365 44.722 45.100 -0.022 0.000 0.890 219 G HN -0.016 nan 8.290 nan 0.000 0.485 220 V N 1.059 121.050 119.914 0.129 0.000 2.407 220 V HA 0.360 4.480 4.120 -0.000 0.000 0.291 220 V C 0.395 176.585 176.094 0.161 0.000 1.018 220 V CA -0.695 61.656 62.300 0.086 0.000 0.842 220 V CB 1.434 33.240 31.823 -0.028 0.000 0.996 220 V HN 0.834 nan 8.190 nan 0.000 0.426 221 T N 3.446 118.108 114.554 0.179 0.000 2.822 221 T HA 0.025 4.374 4.350 -0.000 0.000 0.288 221 T C 1.059 175.701 174.700 -0.096 0.000 0.991 221 T CA 0.960 63.008 62.100 -0.086 0.000 1.176 221 T CB 0.858 69.696 68.868 -0.051 0.000 0.951 221 T HN 0.830 nan 8.240 nan 0.000 0.526 222 S N 2.529 118.103 115.700 -0.211 0.000 2.811 222 S HA 0.468 4.938 4.470 -0.000 0.000 0.237 222 S C -0.072 174.600 174.600 0.121 0.000 1.038 222 S CA -0.301 57.924 58.200 0.043 0.000 0.881 222 S CB 0.174 63.417 63.200 0.072 0.000 0.815 222 S HN 0.687 nan 8.310 nan 0.000 0.582 223 F N 0.758 120.566 119.950 -0.237 0.000 2.713 223 F HA 0.774 5.301 4.527 -0.000 0.000 0.311 223 F C -0.901 174.781 175.800 -0.196 0.000 1.141 223 F CA -1.184 56.692 58.000 -0.207 0.000 0.939 223 F CB 1.244 40.114 39.000 -0.215 0.000 1.325 223 F HN 0.085 nan 8.300 nan 0.000 0.453 224 V N -1.551 118.453 119.914 0.150 0.000 3.156 224 V HA 0.782 4.901 4.120 -0.000 0.000 0.311 224 V C -0.113 176.256 176.094 0.457 0.000 1.208 224 V CA -0.689 61.734 62.300 0.206 0.000 1.063 224 V CB 0.912 32.806 31.823 0.117 0.000 1.098 224 V HN 1.214 nan 8.190 nan 0.000 0.452 225 S N -0.204 115.790 115.700 0.490 0.000 2.572 225 S HA 0.254 4.724 4.470 -0.000 0.000 0.279 225 S C 1.110 175.848 174.600 0.229 0.000 1.341 225 S CA -0.024 58.429 58.200 0.422 0.000 1.043 225 S CB 0.469 63.754 63.200 0.140 0.000 0.887 225 S HN 0.764 nan 8.310 nan 0.000 0.516 226 R N 2.809 123.423 120.500 0.190 0.000 2.189 226 R HA 0.027 4.367 4.340 -0.000 0.000 0.223 226 R C 1.522 177.863 176.300 0.068 0.000 1.092 226 R CA 1.076 57.240 56.100 0.107 0.000 0.989 226 R CB -0.371 29.977 30.300 0.079 0.000 0.876 226 R HN 0.650 nan 8.270 nan 0.000 0.457 227 L N -0.402 120.853 121.223 0.053 0.000 2.554 227 L HA 0.177 4.517 4.340 -0.000 0.000 0.226 227 L C 0.888 177.773 176.870 0.024 0.000 1.137 227 L CA 0.022 54.874 54.840 0.021 0.000 0.863 227 L CB 0.124 42.176 42.059 -0.012 0.000 0.985 227 L HN 0.229 nan 8.230 nan 0.000 0.451 228 G N -2.732 106.096 108.800 0.046 0.000 2.350 228 G HA2 0.055 4.014 3.960 -0.000 0.000 0.305 228 G HA3 0.055 4.014 3.960 -0.000 0.000 0.305 228 G C -0.331 174.607 174.900 0.063 0.000 1.479 228 G CA -0.463 44.663 45.100 0.044 0.000 0.949 228 G HN -0.194 nan 8.290 nan 0.000 0.651 229 c N 0.061 118.695 118.600 0.057 0.000 2.576 229 c HA 0.159 4.728 4.570 -0.000 0.000 0.281 229 c C 1.398 175.520 174.090 0.053 0.000 1.292 229 c CA 0.959 57.325 56.329 0.062 0.000 1.697 229 c CB -0.743 41.800 42.510 0.055 0.000 2.109 229 c HN 0.792 nan 8.230 nan 0.000 0.497 230 N N 1.287 120.010 118.700 0.038 0.000 2.767 230 N HA 0.279 5.019 4.740 -0.000 0.000 0.238 230 N C -1.303 174.213 175.510 0.010 0.000 1.083 230 N CA 0.286 53.353 53.050 0.028 0.000 0.964 230 N CB 0.566 39.069 38.487 0.026 0.000 1.252 230 N HN 0.223 nan 8.380 nan 0.000 0.512 231 V N 1.748 121.662 119.914 -0.000 0.000 2.407 231 V HA 0.241 4.361 4.120 -0.000 0.000 0.291 231 V C 0.371 176.424 176.094 -0.068 0.000 1.018 231 V CA -0.732 61.544 62.300 -0.040 0.000 0.842 231 V CB 1.536 33.322 31.823 -0.062 0.000 0.996 231 V HN 0.551 nan 8.190 nan 0.000 0.426 232 T N 5.314 119.822 114.554 -0.077 0.000 2.939 232 T HA 0.090 4.440 4.350 -0.000 0.000 0.312 232 T C 1.132 175.720 174.700 -0.186 0.000 1.064 232 T CA 0.499 62.539 62.100 -0.100 0.000 1.136 232 T CB -0.059 68.751 68.868 -0.096 0.000 1.035 232 T HN 0.797 nan 8.240 nan 0.000 0.538 233 R N -0.062 120.309 120.500 -0.216 0.000 3.994 233 R HA -0.137 4.203 4.340 -0.000 0.000 0.403 233 R C -0.323 175.768 176.300 -0.349 0.000 1.126 233 R CA 0.953 56.777 56.100 -0.461 0.000 1.143 233 R CB -0.662 29.238 30.300 -0.667 0.000 1.695 233 R HN 0.385 nan 8.270 nan 0.000 0.555 234 K N 0.483 120.763 120.400 -0.200 0.000 2.762 234 K HA 0.261 4.581 4.320 -0.000 0.000 0.180 234 K C -2.392 174.317 176.600 0.181 0.000 1.067 234 K CA -1.648 54.485 56.287 -0.258 0.000 0.973 234 K CB 1.401 33.647 32.500 -0.423 0.000 1.290 234 K HN 0.089 nan 8.250 nan 0.000 0.604 235 P HA -0.018 nan 4.420 nan 0.000 0.269 235 P C -0.181 177.296 177.300 0.296 0.000 1.217 235 P CA 0.009 63.290 63.100 0.302 0.000 0.783 235 P CB 0.475 32.343 31.700 0.281 0.000 0.898 236 T N 0.923 115.541 114.554 0.107 0.000 2.916 236 T HA 0.181 4.531 4.350 -0.000 0.000 0.303 236 T C 0.329 174.788 174.700 -0.402 0.000 1.025 236 T CA -0.103 61.890 62.100 -0.178 0.000 1.142 236 T CB 0.106 68.837 68.868 -0.228 0.000 0.947 236 T HN 0.112 nan 8.240 nan 0.000 0.544 237 V N 4.265 123.669 119.914 -0.850 0.000 2.483 237 V HA 0.582 4.702 4.120 -0.000 0.000 0.295 237 V C -0.517 175.015 176.094 -0.937 0.000 1.035 237 V CA -0.652 61.104 62.300 -0.906 0.000 0.896 237 V CB 0.789 31.622 31.823 -1.649 0.000 0.986 237 V HN 0.744 nan 8.190 nan 0.000 0.447 238 F N 0.626 120.400 119.950 -0.293 0.000 2.593 238 F HA 0.504 5.031 4.527 -0.000 0.000 0.320 238 F C 0.658 176.386 175.800 -0.119 0.000 1.060 238 F CA -0.855 57.042 58.000 -0.172 0.000 0.940 238 F CB 1.831 40.760 39.000 -0.118 0.000 1.268 238 F HN 0.270 nan 8.300 nan 0.000 0.475 239 T N 1.507 116.120 114.554 0.097 0.000 2.814 239 T HA 0.169 4.519 4.350 -0.000 0.000 0.297 239 T C 0.073 174.825 174.700 0.086 0.000 0.956 239 T CA -0.416 61.705 62.100 0.035 0.000 1.123 239 T CB 0.332 69.139 68.868 -0.101 0.000 0.902 239 T HN 0.441 nan 8.240 nan 0.000 0.528 240 R N 3.772 124.348 120.500 0.126 0.000 2.291 240 R HA 0.191 4.531 4.340 -0.000 0.000 0.333 240 R C 1.022 177.440 176.300 0.197 0.000 1.082 240 R CA -0.248 55.928 56.100 0.127 0.000 0.948 240 R CB -0.101 30.249 30.300 0.083 0.000 1.009 240 R HN 0.514 nan 8.270 nan 0.000 0.460 241 V N 3.072 123.057 119.914 0.118 0.000 2.332 241 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 241 V C 2.176 178.356 176.094 0.143 0.000 1.055 241 V CA 2.295 64.668 62.300 0.121 0.000 1.038 241 V CB -0.491 31.335 31.823 0.005 0.000 0.651 241 V HN 0.945 nan 8.190 nan 0.000 0.450 242 S N 0.862 116.594 115.700 0.053 0.000 2.500 242 S HA -0.030 4.440 4.470 -0.000 0.000 0.239 242 S C 1.726 176.336 174.600 0.017 0.000 0.989 242 S CA 1.077 59.288 58.200 0.019 0.000 0.951 242 S CB -0.349 62.853 63.200 0.002 0.000 0.759 242 S HN 0.603 nan 8.310 nan 0.000 0.523 243 A N -0.364 122.468 122.820 0.019 0.000 2.275 243 A HA 0.418 4.738 4.320 -0.000 0.000 0.212 243 A C 0.846 178.186 177.584 -0.407 0.000 1.201 243 A CA -0.032 51.879 52.037 -0.210 0.000 0.843 243 A CB -0.295 18.501 19.000 -0.340 0.000 0.873 243 A HN 0.629 nan 8.150 nan 0.000 0.492 244 Y N -1.241 119.086 120.300 0.045 0.000 2.675 244 Y HA 0.260 4.810 4.550 -0.000 0.000 0.248 244 Y C 1.508 177.518 175.900 0.184 0.000 1.161 244 Y CA -1.015 57.169 58.100 0.140 0.000 1.203 244 Y CB 0.233 38.783 38.460 0.150 0.000 1.262 244 Y HN 0.115 nan 8.280 nan 0.000 0.544 245 I N -0.382 120.302 120.570 0.190 0.000 2.151 245 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 245 I C 2.139 178.317 176.117 0.102 0.000 1.080 245 I CA 1.462 62.831 61.300 0.114 0.000 1.339 245 I CB -1.245 36.783 38.000 0.046 0.000 1.039 245 I HN 0.143 nan 8.210 nan 0.000 0.409 246 S N -0.225 115.539 115.700 0.107 0.000 2.359 246 S HA -0.244 4.226 4.470 -0.000 0.000 0.224 246 S C 1.682 176.360 174.600 0.129 0.000 1.035 246 S CA 1.540 59.793 58.200 0.088 0.000 1.018 246 S CB -0.517 62.733 63.200 0.083 0.000 0.876 246 S HN 0.604 nan 8.310 nan 0.000 0.448 247 W N 2.331 123.665 121.300 0.056 0.000 2.333 247 W HA -0.111 4.549 4.660 -0.000 0.000 0.316 247 W C 1.760 178.285 176.519 0.011 0.000 1.215 247 W CA 1.175 58.566 57.345 0.077 0.000 1.278 247 W CB -0.678 28.925 29.460 0.238 0.000 1.154 247 W HN 0.195 nan 8.180 nan 0.000 0.486 248 I N 1.141 121.723 120.570 0.020 0.000 2.151 248 I HA -0.436 3.734 4.170 -0.000 0.000 0.243 248 I C 2.180 178.067 176.117 -0.384 0.000 1.080 248 I CA 1.802 62.927 61.300 -0.292 0.000 1.339 248 I CB -0.850 37.122 38.000 -0.046 0.000 1.039 248 I HN 0.108 nan 8.210 nan 0.000 0.409 249 N N 0.981 119.553 118.700 -0.214 0.000 2.188 249 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 249 N C 1.533 176.893 175.510 -0.249 0.000 1.018 249 N CA 1.171 54.095 53.050 -0.210 0.000 0.858 249 N CB -0.596 37.825 38.487 -0.110 0.000 0.989 249 N HN 0.401 nan 8.380 nan 0.000 0.426 250 N N 0.665 119.221 118.700 -0.240 0.000 2.244 250 N HA -0.061 4.679 4.740 -0.000 0.000 0.183 250 N C 1.836 177.150 175.510 -0.327 0.000 1.016 250 N CA 0.462 53.377 53.050 -0.225 0.000 0.866 250 N CB -0.244 38.150 38.487 -0.155 0.000 0.980 250 N HN 0.067 nan 8.380 nan 0.000 0.430 251 V N 1.516 121.106 119.914 -0.541 0.000 2.323 251 V HA -0.064 4.056 4.120 -0.000 0.000 0.244 251 V C 2.222 177.952 176.094 -0.608 0.000 1.041 251 V CA 0.978 62.909 62.300 -0.614 0.000 1.025 251 V CB -0.268 30.982 31.823 -0.956 0.000 0.656 251 V HN 0.190 nan 8.190 nan 0.000 0.451 252 I N 0.421 120.523 120.570 -0.779 0.000 2.614 252 I HA -0.182 3.988 4.170 -0.000 0.000 0.258 252 I C 2.473 178.395 176.117 -0.325 0.000 1.189 252 I CA 1.245 62.046 61.300 -0.833 0.000 1.462 252 I CB -0.385 37.091 38.000 -0.873 0.000 1.092 252 I HN 0.300 nan 8.210 nan 0.000 0.442 253 A N 0.433 123.104 122.820 -0.248 0.000 1.935 253 A HA -0.111 4.209 4.320 -0.000 0.000 0.214 253 A C 2.461 180.001 177.584 -0.074 0.000 1.178 253 A CA 1.422 53.385 52.037 -0.124 0.000 0.640 253 A CB -0.472 18.459 19.000 -0.115 0.000 0.825 253 A HN 0.460 nan 8.150 nan 0.000 0.447 254 S N 0.365 116.007 115.700 -0.097 0.000 2.325 254 S HA -0.006 4.464 4.470 -0.000 0.000 0.214 254 S C 1.107 175.709 174.600 0.005 0.000 1.031 254 S CA 0.317 58.488 58.200 -0.049 0.000 0.972 254 S CB -0.719 62.440 63.200 -0.068 0.000 0.908 254 S HN 0.496 nan 8.310 nan 0.000 0.453 255 N N 0.000 118.714 118.700 0.024 0.000 1.763 255 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 255 N CA 0.000 53.143 53.050 0.155 0.000 0.885 255 N CB 0.000 38.637 38.487 0.250 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667