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 2fog_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 0.000 176.121 176.094 0.044 0.000 1.182 16 V CA 0.000 62.325 62.300 0.041 0.000 1.235 16 V CB 0.000 31.834 31.823 0.018 0.000 1.184 17 V N 3.171 123.113 119.914 0.047 0.000 2.509 17 V HA 0.734 4.854 4.120 -0.001 0.000 0.284 17 V C 1.314 177.435 176.094 0.045 0.000 1.047 17 V CA 0.869 63.196 62.300 0.045 0.000 0.952 17 V CB 1.300 33.149 31.823 0.043 0.000 0.988 17 V HN 1.633 nan 8.190 nan 0.000 0.469 18 G N 3.378 112.204 108.800 0.044 0.000 2.198 18 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.260 18 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.260 18 G C 0.416 175.351 174.900 0.057 0.000 1.025 18 G CA 0.196 45.325 45.100 0.047 0.000 0.769 18 G HN 1.327 nan 8.290 nan 0.000 0.507 19 G N -1.348 107.486 108.800 0.055 0.000 2.642 19 G HA2 0.953 4.913 3.960 -0.001 0.000 0.291 19 G HA3 0.953 4.913 3.960 -0.001 0.000 0.291 19 G C 0.042 174.981 174.900 0.065 0.000 1.345 19 G CA 0.459 45.599 45.100 0.066 0.000 1.043 19 G HN 1.357 nan 8.290 nan 0.000 0.528 20 T N -2.579 112.020 114.554 0.076 0.000 2.903 20 T HA 0.539 4.889 4.350 -0.001 0.000 0.299 20 T C -0.541 174.200 174.700 0.068 0.000 1.093 20 T CA -0.716 61.426 62.100 0.071 0.000 1.002 20 T CB 2.309 71.228 68.868 0.085 0.000 1.127 20 T HN 0.559 nan 8.240 nan 0.000 0.488 21 E N 0.695 120.932 120.200 0.061 0.000 2.415 21 E HA 0.421 4.771 4.350 -0.001 0.000 0.263 21 E C 0.096 176.761 176.600 0.108 0.000 0.995 21 E CA -0.523 55.919 56.400 0.071 0.000 0.915 21 E CB 0.492 30.239 29.700 0.078 0.000 0.951 21 E HN 0.849 nan 8.360 nan 0.000 0.449 22 A N 4.309 127.215 122.820 0.144 0.000 2.322 22 A HA 0.113 4.432 4.320 -0.001 0.000 0.269 22 A C -0.006 177.645 177.584 0.112 0.000 1.094 22 A CA -0.454 51.681 52.037 0.165 0.000 0.807 22 A CB 0.792 19.960 19.000 0.281 0.000 1.047 22 A HN 0.804 nan 8.150 nan 0.000 0.487 23 Q N 1.385 121.169 119.800 -0.026 0.000 2.300 23 Q HA 0.114 4.454 4.340 -0.001 0.000 0.280 23 Q C 0.507 176.368 176.000 -0.231 0.000 1.033 23 Q CA -0.279 55.452 55.803 -0.119 0.000 0.903 23 Q CB 0.434 29.075 28.738 -0.163 0.000 1.195 23 Q HN 0.721 nan 8.270 nan 0.000 0.386 24 R N 4.610 124.837 120.500 -0.455 0.000 2.485 24 R HA -0.164 4.176 4.340 -0.001 0.000 0.304 24 R C -0.586 175.513 176.300 -0.334 0.000 0.934 24 R CA 0.568 56.197 56.100 -0.785 0.000 1.102 24 R CB -0.115 29.716 30.300 -0.781 0.000 0.906 24 R HN 0.860 nan 8.270 nan 0.000 0.407 25 N N 1.075 119.659 118.700 -0.193 0.000 2.747 25 N HA -0.198 4.541 4.740 -0.001 0.000 0.249 25 N C 0.164 175.604 175.510 -0.117 0.000 1.107 25 N CA 1.514 54.534 53.050 -0.049 0.000 0.707 25 N CB -1.376 37.125 38.487 0.023 0.000 1.054 25 N HN 0.862 nan 8.380 nan 0.000 0.555 26 S N -2.566 112.989 115.700 -0.242 0.000 2.558 26 S HA 0.091 4.560 4.470 -0.001 0.000 0.217 26 S C 0.267 174.391 174.600 -0.794 0.000 0.975 26 S CA -0.179 57.705 58.200 -0.526 0.000 0.912 26 S CB -0.194 62.605 63.200 -0.669 0.000 0.776 26 S HN 0.447 nan 8.310 nan 0.000 0.526 27 W N 2.320 123.517 121.300 -0.173 0.000 2.104 27 W HA 0.427 5.086 4.660 -0.000 0.000 0.291 27 W C -2.183 174.301 176.519 -0.058 0.000 0.936 27 W CA -1.958 55.261 57.345 -0.209 0.000 1.856 27 W CB 1.023 30.314 29.460 -0.281 0.000 2.036 27 W HN 0.041 nan 8.180 nan 0.000 0.393 28 P HA -0.205 nan 4.420 nan 0.000 0.223 28 P C 1.343 178.734 177.300 0.152 0.000 1.144 28 P CA 1.740 64.912 63.100 0.120 0.000 0.783 28 P CB 0.218 31.954 31.700 0.059 0.000 0.771 29 S N -2.279 113.535 115.700 0.190 0.000 2.548 29 S HA 0.037 4.507 4.470 -0.001 0.000 0.215 29 S C 1.055 175.780 174.600 0.207 0.000 0.976 29 S CA -0.388 57.923 58.200 0.186 0.000 0.908 29 S CB -0.629 62.689 63.200 0.196 0.000 0.781 29 S HN 0.053 nan 8.310 nan 0.000 0.519 30 Q N 1.984 121.932 119.800 0.246 0.000 2.311 30 Q HA 0.496 4.835 4.340 -0.001 0.000 0.272 30 Q C -0.416 175.759 176.000 0.293 0.000 1.012 30 Q CA -0.205 55.747 55.803 0.247 0.000 0.891 30 Q CB 0.353 29.212 28.738 0.202 0.000 1.201 30 Q HN 0.624 nan 8.270 nan 0.000 0.391 31 I N -0.356 120.396 120.570 0.304 0.000 3.002 31 I HA 0.703 4.872 4.170 -0.001 0.000 0.310 31 I C -0.817 175.531 176.117 0.385 0.000 1.087 31 I CA -0.815 60.658 61.300 0.288 0.000 1.017 31 I CB 2.432 40.523 38.000 0.152 0.000 1.226 31 I HN 0.439 nan 8.210 nan 0.000 0.443 32 S N 3.293 119.114 115.700 0.201 0.000 2.456 32 S HA 0.688 5.158 4.470 -0.001 0.000 0.316 32 S C -1.012 173.642 174.600 0.090 0.000 1.089 32 S CA -0.550 57.734 58.200 0.140 0.000 1.101 32 S CB 0.701 63.740 63.200 -0.268 0.000 0.995 32 S HN 0.737 nan 8.310 nan 0.000 0.468 33 L N 6.037 127.301 121.223 0.069 0.000 2.257 33 L HA 0.548 4.888 4.340 -0.001 0.000 0.290 33 L C -0.490 176.435 176.870 0.091 0.000 1.044 33 L CA 0.413 55.276 54.840 0.039 0.000 0.810 33 L CB 0.964 42.994 42.059 -0.047 0.000 1.193 33 L HN 0.756 nan 8.230 nan 0.000 0.425 34 Q N 4.363 124.298 119.800 0.225 0.000 2.399 34 Q HA 0.520 4.860 4.340 -0.001 0.000 0.276 34 Q C -1.631 174.730 176.000 0.602 0.000 1.098 34 Q CA -0.809 55.194 55.803 0.334 0.000 0.827 34 Q CB 2.386 31.261 28.738 0.229 0.000 1.386 34 Q HN 0.629 nan 8.270 nan 0.000 0.443 35 Y N -1.988 118.542 120.300 0.383 0.000 2.524 35 Y HA 0.629 5.179 4.550 -0.001 0.000 0.344 35 Y C -0.788 175.120 175.900 0.014 0.000 1.012 35 Y CA -1.511 56.695 58.100 0.177 0.000 1.068 35 Y CB 1.206 39.604 38.460 -0.102 0.000 1.249 35 Y HN 0.561 nan 8.280 nan 0.000 0.468 36 R N 2.032 122.282 120.500 -0.416 0.000 2.265 36 R HA 0.511 4.851 4.340 -0.001 0.000 0.314 36 R C -1.031 174.954 176.300 -0.524 0.000 1.053 36 R CA -0.156 55.337 56.100 -1.011 0.000 0.931 36 R CB 0.506 29.973 30.300 -1.389 0.000 1.024 36 R HN 0.930 nan 8.270 nan 0.000 0.457 37 S N 3.344 118.726 115.700 -0.530 0.000 2.667 37 S HA 0.525 4.995 4.470 -0.001 0.000 0.304 37 S C 0.637 175.081 174.600 -0.261 0.000 1.135 37 S CA -0.166 57.870 58.200 -0.274 0.000 1.125 37 S CB 1.445 64.511 63.200 -0.224 0.000 0.996 37 S HN 1.080 nan 8.310 nan 0.000 0.474 38 G N 3.640 112.311 108.800 -0.215 0.000 2.574 38 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.301 38 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.301 38 G C 0.913 175.675 174.900 -0.231 0.000 1.166 38 G CA 0.589 45.582 45.100 -0.178 0.000 0.971 38 G HN 1.923 nan 8.290 nan 0.000 0.542 39 S N 0.069 115.655 115.700 -0.190 0.000 2.557 39 S HA 0.593 5.062 4.470 -0.001 0.000 0.223 39 S C 0.695 175.173 174.600 -0.202 0.000 0.969 39 S CA 1.025 59.118 58.200 -0.178 0.000 0.927 39 S CB 0.081 63.221 63.200 -0.101 0.000 0.806 39 S HN 2.029 nan 8.310 nan 0.000 0.489 40 S N -0.563 114.970 115.700 -0.278 0.000 2.704 40 S HA 0.817 5.286 4.470 -0.001 0.000 0.296 40 S C -1.417 172.921 174.600 -0.437 0.000 1.138 40 S CA -1.084 56.981 58.200 -0.225 0.000 0.875 40 S CB 0.395 63.536 63.200 -0.099 0.000 1.151 40 S HN 0.439 nan 8.310 nan 0.000 0.500 41 W N -0.125 121.073 121.300 -0.169 0.000 2.647 41 W HA 0.796 5.456 4.660 -0.000 0.000 0.353 41 W C -0.129 176.233 176.519 -0.262 0.000 1.080 41 W CA -0.557 56.653 57.345 -0.226 0.000 1.208 41 W CB 1.896 31.265 29.460 -0.151 0.000 1.396 41 W HN 1.005 nan 8.180 nan 0.000 0.573 42 A N 1.000 123.716 122.820 -0.173 0.000 2.422 42 A HA 0.470 4.790 4.320 -0.001 0.000 0.302 42 A C -1.680 175.899 177.584 -0.009 0.000 1.041 42 A CA -0.823 51.107 52.037 -0.179 0.000 0.708 42 A CB 0.714 19.482 19.000 -0.388 0.000 1.257 42 A HN 0.755 nan 8.150 nan 0.000 0.414 43 H N 0.889 119.973 119.070 0.023 0.000 2.848 43 H HA 0.444 5.000 4.556 -0.001 0.000 0.341 43 H C 0.884 176.342 175.328 0.217 0.000 1.060 43 H CA 1.815 57.911 56.048 0.079 0.000 1.444 43 H CB 1.237 30.988 29.762 -0.018 0.000 1.446 43 H HN 0.587 nan 8.280 nan 0.000 0.583 44 T N 2.700 117.065 114.554 -0.316 0.000 3.010 44 T HA 0.253 4.603 4.350 -0.001 0.000 0.253 44 T C -0.516 174.042 174.700 -0.237 0.000 0.939 44 T CA 0.468 62.530 62.100 -0.063 0.000 0.910 44 T CB 0.124 69.137 68.868 0.241 0.000 1.226 44 T HN 0.612 nan 8.240 nan 0.000 0.508 45 c N 0.062 118.385 118.600 -0.462 0.000 3.321 45 c HA 0.796 5.366 4.570 -0.001 0.000 0.329 45 c C 0.691 174.769 174.090 -0.022 0.000 1.394 45 c CA -0.922 55.299 56.329 -0.181 0.000 1.291 45 c CB 1.247 43.680 42.510 -0.128 0.000 1.606 45 c HN 0.563 nan 8.230 nan 0.000 0.463 46 G N -0.269 108.618 108.800 0.144 0.000 2.531 46 G HA2 0.817 4.776 3.960 -0.001 0.000 0.313 46 G HA3 0.817 4.776 3.960 -0.001 0.000 0.313 46 G C -0.322 174.647 174.900 0.116 0.000 1.238 46 G CA 0.172 45.427 45.100 0.259 0.000 0.994 46 G HN 1.445 nan 8.290 nan 0.000 0.493 47 G N -2.221 106.660 108.800 0.135 0.000 2.506 47 G HA2 0.535 4.495 3.960 -0.001 0.000 0.292 47 G HA3 0.535 4.495 3.960 -0.001 0.000 0.292 47 G C -1.397 173.559 174.900 0.095 0.000 1.425 47 G CA -0.388 44.755 45.100 0.072 0.000 0.788 47 G HN 0.700 nan 8.290 nan 0.000 0.490 48 T N 0.650 115.248 114.554 0.073 0.000 2.841 48 T HA 0.460 4.810 4.350 -0.001 0.000 0.285 48 T C -0.661 174.097 174.700 0.097 0.000 0.991 48 T CA -0.369 61.786 62.100 0.091 0.000 0.966 48 T CB 1.667 70.573 68.868 0.065 0.000 0.962 48 T HN 0.581 nan 8.240 nan 0.000 0.438 49 L N 5.700 126.989 121.223 0.111 0.000 2.369 49 L HA 0.425 4.764 4.340 -0.001 0.000 0.279 49 L C 0.898 177.830 176.870 0.104 0.000 1.108 49 L CA 0.146 55.049 54.840 0.105 0.000 0.852 49 L CB -0.152 41.966 42.059 0.098 0.000 1.169 49 L HN 0.779 nan 8.230 nan 0.000 0.452 50 I N 0.882 121.519 120.570 0.111 0.000 4.035 50 I HA 0.397 4.567 4.170 -0.001 0.000 0.321 50 I C 0.460 176.630 176.117 0.089 0.000 1.289 50 I CA -0.123 61.230 61.300 0.088 0.000 1.236 50 I CB -0.022 38.016 38.000 0.064 0.000 1.076 50 I HN 0.411 nan 8.210 nan 0.000 0.418 51 R N 0.963 121.546 120.500 0.139 0.000 2.817 51 R HA 0.369 4.709 4.340 -0.001 0.000 0.268 51 R C 0.129 176.511 176.300 0.137 0.000 1.027 51 R CA -0.591 55.598 56.100 0.148 0.000 0.928 51 R CB 1.048 31.493 30.300 0.241 0.000 1.228 51 R HN 0.055 nan 8.270 nan 0.000 0.469 52 Q N 0.486 120.350 119.800 0.106 0.000 2.291 52 Q HA -0.133 4.207 4.340 -0.001 0.000 0.206 52 Q C 0.456 176.485 176.000 0.048 0.000 0.976 52 Q CA 1.796 57.638 55.803 0.066 0.000 0.875 52 Q CB 0.056 28.822 28.738 0.046 0.000 0.927 52 Q HN 0.575 nan 8.270 nan 0.000 0.450 53 N N -2.577 116.168 118.700 0.074 0.000 2.305 53 N HA 0.139 4.878 4.740 -0.001 0.000 0.248 53 N C -1.195 174.174 175.510 -0.234 0.000 1.290 53 N CA -0.439 52.569 53.050 -0.070 0.000 0.873 53 N CB 0.523 38.940 38.487 -0.116 0.000 1.261 53 N HN -0.015 nan 8.380 nan 0.000 0.504 54 W N 0.967 122.258 121.300 -0.014 0.000 2.957 54 W HA 0.582 5.241 4.660 -0.001 0.000 0.336 54 W C -1.042 175.468 176.519 -0.015 0.000 1.087 54 W CA -0.680 56.651 57.345 -0.023 0.000 1.235 54 W CB 1.876 31.313 29.460 -0.039 0.000 1.399 54 W HN -0.293 nan 8.180 nan 0.000 0.480 55 V N 4.637 124.672 119.914 0.203 0.000 2.604 55 V HA 0.485 4.605 4.120 -0.001 0.000 0.305 55 V C -0.299 175.872 176.094 0.128 0.000 1.043 55 V CA -1.154 61.221 62.300 0.124 0.000 0.888 55 V CB 1.909 33.761 31.823 0.049 0.000 0.995 55 V HN 0.599 nan 8.190 nan 0.000 0.429 56 M N 4.134 123.789 119.600 0.092 0.000 2.268 56 M HA 0.668 5.148 4.480 -0.001 0.000 0.344 56 M C -0.449 175.859 176.300 0.013 0.000 1.106 56 M CA 0.372 55.712 55.300 0.065 0.000 1.010 56 M CB 1.605 34.241 32.600 0.060 0.000 1.649 56 M HN 0.834 nan 8.290 nan 0.000 0.443 57 T N 2.528 117.063 114.554 -0.033 0.000 2.645 57 T HA 0.780 5.130 4.350 -0.001 0.000 0.300 57 T C -1.636 172.955 174.700 -0.182 0.000 1.210 57 T CA -0.380 61.660 62.100 -0.100 0.000 1.034 57 T CB 1.324 70.114 68.868 -0.129 0.000 1.537 57 T HN 0.827 nan 8.240 nan 0.000 0.492 58 A N 0.494 123.142 122.820 -0.286 0.000 2.327 58 A HA 0.732 5.052 4.320 -0.001 0.000 0.283 58 A C 1.473 178.736 177.584 -0.536 0.000 1.127 58 A CA 0.271 52.050 52.037 -0.431 0.000 0.810 58 A CB 0.332 18.988 19.000 -0.573 0.000 1.066 58 A HN 1.203 nan 8.150 nan 0.000 0.492 59 A N 1.088 123.503 122.820 -0.675 0.000 1.972 59 A HA -0.157 4.162 4.320 -0.001 0.000 0.219 59 A C 1.765 178.950 177.584 -0.665 0.000 1.169 59 A CA 1.773 53.329 52.037 -0.803 0.000 0.635 59 A CB -1.014 17.132 19.000 -1.423 0.000 0.810 59 A HN 1.084 nan 8.150 nan 0.000 0.446 60 H N -2.108 116.605 119.070 -0.596 0.000 2.545 60 H HA -0.043 4.513 4.556 -0.000 0.000 0.282 60 H C 1.708 177.010 175.328 -0.043 0.000 1.020 60 H CA 1.227 57.221 56.048 -0.090 0.000 1.243 60 H CB -0.627 29.201 29.762 0.111 0.000 1.377 60 H HN 0.420 nan 8.280 nan 0.000 0.581 61 c N 1.440 119.786 118.600 -0.423 0.000 2.468 61 c HA 0.009 4.578 4.570 -0.001 0.000 0.277 61 c C 2.316 176.291 174.090 -0.192 0.000 1.400 61 c CA 0.720 56.881 56.329 -0.280 0.000 1.770 61 c CB -0.494 41.785 42.510 -0.384 0.000 1.905 61 c HN 0.673 nan 8.230 nan 0.000 0.519 62 V N -3.095 116.701 119.914 -0.195 0.000 3.085 62 V HA 0.275 4.395 4.120 -0.001 0.000 0.345 62 V C 0.907 177.068 176.094 0.111 0.000 1.397 62 V CA 0.378 62.607 62.300 -0.118 0.000 1.165 62 V CB -0.570 31.097 31.823 -0.259 0.000 1.153 62 V HN 0.190 nan 8.190 nan 0.000 0.495 63 D N 1.740 122.233 120.400 0.155 0.000 2.117 63 D HA -0.042 4.598 4.640 -0.001 0.000 0.197 63 D C 1.261 177.671 176.300 0.183 0.000 0.987 63 D CA 1.101 55.234 54.000 0.221 0.000 0.829 63 D CB 0.170 41.133 40.800 0.272 0.000 0.961 63 D HN 0.515 nan 8.370 nan 0.000 0.460 64 R N 1.029 121.635 120.500 0.175 0.000 2.531 64 R HA 0.232 4.571 4.340 -0.001 0.000 0.273 64 R C 0.131 176.511 176.300 0.132 0.000 1.070 64 R CA -0.126 56.041 56.100 0.113 0.000 1.112 64 R CB 0.760 31.079 30.300 0.032 0.000 1.049 64 R HN 0.043 nan 8.270 nan 0.000 0.508 65 E N 3.485 123.717 120.200 0.053 0.000 1.998 65 E HA 0.164 4.514 4.350 -0.001 0.000 0.257 65 E C -0.480 176.070 176.600 -0.082 0.000 1.038 65 E CA -0.045 56.375 56.400 0.033 0.000 0.869 65 E CB 0.410 30.132 29.700 0.036 0.000 1.135 65 E HN 0.248 nan 8.360 nan 0.000 0.430 66 L N 0.372 121.447 121.223 -0.247 0.000 2.235 66 L HA 0.486 4.826 4.340 -0.001 0.000 0.260 66 L C 0.311 176.881 176.870 -0.501 0.000 1.025 66 L CA -1.084 53.512 54.840 -0.407 0.000 0.836 66 L CB 1.761 43.477 42.059 -0.572 0.000 1.395 66 L HN 0.095 nan 8.230 nan 0.000 0.443 67 T N 0.876 115.208 114.554 -0.370 0.000 2.743 67 T HA 0.531 4.880 4.350 -0.001 0.000 0.293 67 T C -0.781 173.847 174.700 -0.120 0.000 0.945 67 T CA -0.017 61.982 62.100 -0.168 0.000 1.030 67 T CB -0.000 68.827 68.868 -0.069 0.000 0.912 67 T HN 0.071 nan 8.240 nan 0.000 0.483 68 F N 2.714 122.815 119.950 0.250 0.000 2.507 68 F HA 0.702 5.229 4.527 -0.001 0.000 0.327 68 F C 0.707 176.645 175.800 0.230 0.000 1.068 68 F CA -1.225 56.939 58.000 0.273 0.000 0.965 68 F CB 1.578 40.667 39.000 0.147 0.000 1.192 68 F HN 0.451 nan 8.300 nan 0.000 0.476 69 R N 0.231 120.951 120.500 0.365 0.000 2.740 69 R HA 0.877 5.217 4.340 -0.001 0.000 0.273 69 R C -2.499 173.823 176.300 0.037 0.000 0.998 69 R CA -0.886 55.244 56.100 0.050 0.000 0.900 69 R CB 1.730 31.797 30.300 -0.387 0.000 1.223 69 R HN 0.431 nan 8.270 nan 0.000 0.466 70 V N 2.209 122.117 119.914 -0.010 0.000 2.513 70 V HA 0.490 4.610 4.120 -0.001 0.000 0.299 70 V C -0.657 175.409 176.094 -0.047 0.000 1.035 70 V CA -0.731 61.563 62.300 -0.010 0.000 0.889 70 V CB 1.998 33.816 31.823 -0.008 0.000 0.988 70 V HN 0.590 nan 8.190 nan 0.000 0.440 71 V N 5.400 125.278 119.914 -0.059 0.000 2.444 71 V HA 0.559 4.679 4.120 -0.001 0.000 0.294 71 V C -0.139 175.895 176.094 -0.100 0.000 1.022 71 V CA -0.628 61.573 62.300 -0.164 0.000 0.850 71 V CB 1.696 33.402 31.823 -0.194 0.000 0.992 71 V HN 0.734 nan 8.190 nan 0.000 0.426 72 V N 1.487 121.329 119.914 -0.119 0.000 2.850 72 V HA 1.001 5.121 4.120 -0.001 0.000 0.315 72 V C 0.984 177.069 176.094 -0.015 0.000 1.064 72 V CA 0.061 62.355 62.300 -0.010 0.000 0.979 72 V CB 1.182 33.011 31.823 0.010 0.000 1.039 72 V HN 1.587 nan 8.190 nan 0.000 0.452 73 G N 1.089 109.941 108.800 0.087 0.000 2.198 73 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.260 73 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.260 73 G C -0.043 174.893 174.900 0.059 0.000 1.025 73 G CA 0.711 45.873 45.100 0.102 0.000 0.769 73 G HN 1.399 nan 8.290 nan 0.000 0.507 74 E N -1.163 119.121 120.200 0.139 0.000 2.283 74 E HA 0.684 5.033 4.350 -0.001 0.000 0.271 74 E C 0.788 177.662 176.600 0.456 0.000 1.031 74 E CA -0.570 55.935 56.400 0.175 0.000 0.868 74 E CB 0.878 30.590 29.700 0.019 0.000 1.094 74 E HN 0.388 nan 8.360 nan 0.000 0.401 75 H N 1.946 121.182 119.070 0.277 0.000 1.775 75 H HA 0.313 4.868 4.556 -0.000 0.000 0.164 75 H C -0.736 174.822 175.328 0.383 0.000 0.968 75 H CA 0.018 56.262 56.048 0.327 0.000 1.007 75 H CB 0.373 30.210 29.762 0.124 0.000 0.967 75 H HN 0.390 nan 8.280 nan 0.000 0.327 76 N N 1.667 120.426 118.700 0.099 0.000 2.511 76 N HA 0.123 4.862 4.740 -0.001 0.000 0.249 76 N C 0.695 176.193 175.510 -0.019 0.000 0.971 76 N CA -0.076 52.975 53.050 0.001 0.000 0.938 76 N CB 1.003 39.487 38.487 -0.004 0.000 1.131 76 N HN 0.411 nan 8.380 nan 0.000 0.505 77 L N 2.290 123.450 121.223 -0.105 0.000 2.127 77 L HA -0.100 4.240 4.340 -0.001 0.000 0.211 77 L C 1.797 178.619 176.870 -0.080 0.000 1.089 77 L CA 0.807 55.530 54.840 -0.195 0.000 0.757 77 L CB -0.178 41.687 42.059 -0.323 0.000 0.899 77 L HN 0.543 nan 8.230 nan 0.000 0.434 78 N N -0.243 118.433 118.700 -0.040 0.000 2.422 78 N HA -0.015 4.725 4.740 -0.001 0.000 0.181 78 N C 0.252 175.762 175.510 -0.000 0.000 1.080 78 N CA 0.237 53.278 53.050 -0.015 0.000 0.893 78 N CB 0.507 38.990 38.487 -0.006 0.000 0.973 78 N HN 0.575 nan 8.380 nan 0.000 0.456 79 Q N -0.575 119.229 119.800 0.006 0.000 2.495 79 Q HA 0.329 4.669 4.340 -0.001 0.000 0.287 79 Q C -1.297 174.720 176.000 0.028 0.000 1.078 79 Q CA -0.973 54.840 55.803 0.017 0.000 0.793 79 Q CB 0.872 29.620 28.738 0.018 0.000 1.459 79 Q HN -0.191 nan 8.270 nan 0.000 0.422 80 N N 0.346 119.064 118.700 0.030 0.000 2.442 80 N HA 0.096 4.835 4.740 -0.001 0.000 0.265 80 N C -0.675 174.847 175.510 0.021 0.000 1.138 80 N CA 0.208 53.279 53.050 0.036 0.000 0.956 80 N CB 0.584 39.091 38.487 0.034 0.000 1.067 80 N HN 0.678 nan 8.380 nan 0.000 0.474 81 N N 2.138 120.843 118.700 0.009 0.000 2.254 81 N HA 0.189 4.928 4.740 -0.001 0.000 0.190 81 N C 0.590 176.056 175.510 -0.073 0.000 1.107 81 N CA 0.385 53.423 53.050 -0.019 0.000 0.869 81 N CB 0.527 39.007 38.487 -0.011 0.000 0.983 81 N HN 0.724 nan 8.380 nan 0.000 0.487 82 G N 0.629 109.400 108.800 -0.050 0.000 2.160 82 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.251 82 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.251 82 G C 0.728 175.563 174.900 -0.108 0.000 1.008 82 G CA 1.073 46.144 45.100 -0.049 0.000 0.724 82 G HN 0.476 nan 8.290 nan 0.000 0.514 83 T N -3.462 110.989 114.554 -0.171 0.000 3.080 83 T HA 0.423 4.773 4.350 -0.001 0.000 0.280 83 T C 0.372 175.019 174.700 -0.089 0.000 0.926 83 T CA 0.602 62.544 62.100 -0.262 0.000 0.883 83 T CB 0.805 69.173 68.868 -0.834 0.000 1.194 83 T HN 0.323 nan 8.240 nan 0.000 0.541 84 E N 1.887 122.011 120.200 -0.127 0.000 2.366 84 E HA 0.535 4.884 4.350 -0.001 0.000 0.266 84 E C -0.342 176.060 176.600 -0.329 0.000 1.051 84 E CA -0.024 56.212 56.400 -0.273 0.000 0.884 84 E CB 0.589 30.029 29.700 -0.433 0.000 1.006 84 E HN 0.425 nan 8.360 nan 0.000 0.417 85 Q N 1.490 121.019 119.800 -0.453 0.000 2.304 85 Q HA 0.351 4.691 4.340 -0.001 0.000 0.270 85 Q C -1.428 174.288 176.000 -0.475 0.000 1.035 85 Q CA -0.640 54.975 55.803 -0.314 0.000 0.781 85 Q CB 1.476 30.143 28.738 -0.119 0.000 1.261 85 Q HN 0.512 nan 8.270 nan 0.000 0.444 86 Y N 0.679 120.932 120.300 -0.079 0.000 2.341 86 Y HA 0.648 5.198 4.550 -0.001 0.000 0.337 86 Y C -0.236 175.593 175.900 -0.119 0.000 1.014 86 Y CA -0.922 57.096 58.100 -0.136 0.000 1.111 86 Y CB 1.834 40.173 38.460 -0.201 0.000 1.194 86 Y HN 0.339 nan 8.280 nan 0.000 0.462 87 V N 2.563 122.479 119.914 0.004 0.000 2.851 87 V HA 0.819 4.939 4.120 -0.001 0.000 0.307 87 V C -0.114 175.961 176.094 -0.031 0.000 1.129 87 V CA -0.522 61.767 62.300 -0.018 0.000 0.932 87 V CB 1.790 33.596 31.823 -0.028 0.000 1.024 87 V HN 0.913 nan 8.190 nan 0.000 0.426 88 G N 3.872 112.661 108.800 -0.018 0.000 2.606 88 G HA2 0.495 4.454 3.960 -0.001 0.000 0.252 88 G HA3 0.495 4.454 3.960 -0.001 0.000 0.252 88 G C -0.610 174.296 174.900 0.009 0.000 1.206 88 G CA -0.355 44.753 45.100 0.014 0.000 0.861 88 G HN 0.969 nan 8.290 nan 0.000 0.561 89 V N 0.802 120.748 119.914 0.054 0.000 2.370 89 V HA 0.199 4.319 4.120 -0.001 0.000 0.279 89 V C 1.058 177.158 176.094 0.009 0.000 1.029 89 V CA -0.213 62.100 62.300 0.021 0.000 0.870 89 V CB 1.226 33.102 31.823 0.087 0.000 0.984 89 V HN 0.990 nan 8.190 nan 0.000 0.451 90 Q N 4.073 123.835 119.800 -0.064 0.000 2.297 90 Q HA 0.174 4.514 4.340 -0.001 0.000 0.203 90 Q C 0.698 176.663 176.000 -0.058 0.000 0.931 90 Q CA 0.818 56.584 55.803 -0.061 0.000 0.885 90 Q CB 0.539 29.216 28.738 -0.102 0.000 0.991 90 Q HN 0.670 nan 8.270 nan 0.000 0.498 91 K N 0.360 120.698 120.400 -0.104 0.000 2.525 91 K HA 0.421 4.740 4.320 -0.001 0.000 0.254 91 K C -1.760 174.813 176.600 -0.045 0.000 0.934 91 K CA -0.460 55.789 56.287 -0.063 0.000 0.802 91 K CB 1.575 34.025 32.500 -0.084 0.000 1.295 91 K HN 0.053 nan 8.250 nan 0.000 0.433 92 I N 4.119 124.707 120.570 0.030 0.000 2.389 92 I HA 0.300 4.469 4.170 -0.001 0.000 0.288 92 I C -0.803 175.379 176.117 0.108 0.000 0.999 92 I CA -1.137 60.197 61.300 0.056 0.000 1.129 92 I CB 1.965 39.999 38.000 0.057 0.000 1.288 92 I HN 0.218 nan 8.210 nan 0.000 0.444 93 V N 7.463 127.474 119.914 0.161 0.000 2.304 93 V HA 0.295 4.415 4.120 -0.001 0.000 0.278 93 V C 0.159 176.425 176.094 0.288 0.000 1.018 93 V CA -0.631 61.797 62.300 0.214 0.000 0.814 93 V CB 1.464 33.421 31.823 0.223 0.000 1.021 93 V HN 0.395 nan 8.190 nan 0.000 0.440 94 V N 3.255 123.306 119.914 0.228 0.000 2.686 94 V HA 0.266 4.386 4.120 -0.001 0.000 0.295 94 V C 0.391 176.614 176.094 0.214 0.000 1.057 94 V CA -0.667 61.745 62.300 0.185 0.000 1.012 94 V CB 1.306 33.206 31.823 0.127 0.000 1.006 94 V HN 0.928 nan 8.190 nan 0.000 0.477 95 H N 6.009 125.028 119.070 -0.086 0.000 3.001 95 H HA 0.070 4.625 4.556 -0.001 0.000 0.334 95 H C -1.767 173.483 175.328 -0.130 0.000 1.034 95 H CA -0.617 55.182 56.048 -0.414 0.000 1.420 95 H CB 1.069 30.443 29.762 -0.646 0.000 1.405 95 H HN 0.385 nan 8.280 nan 0.000 0.593 96 P HA -0.193 nan 4.420 nan 0.000 0.219 96 P C 0.183 177.443 177.300 -0.067 0.000 1.146 96 P CA 1.318 64.228 63.100 -0.316 0.000 0.808 96 P CB 0.145 31.530 31.700 -0.523 0.000 0.779 97 Y N -3.333 116.946 120.300 -0.036 0.000 2.466 97 Y HA 0.117 4.667 4.550 -0.001 0.000 0.272 97 Y C 1.029 176.927 175.900 -0.004 0.000 1.169 97 Y CA -1.555 56.428 58.100 -0.194 0.000 1.285 97 Y CB -1.167 36.766 38.460 -0.879 0.000 1.078 97 Y HN 0.094 nan 8.280 nan 0.000 0.523 98 W N 3.069 124.463 121.300 0.157 0.000 2.295 98 W HA 0.010 4.670 4.660 -0.001 0.000 0.335 98 W C -0.520 176.065 176.519 0.111 0.000 1.351 98 W CA 0.542 57.982 57.345 0.159 0.000 1.273 98 W CB 0.329 29.860 29.460 0.119 0.000 1.214 98 W HN 0.141 nan 8.180 nan 0.000 0.563 99 N N 4.269 122.469 118.700 -0.833 0.000 2.576 99 N HA -0.006 4.734 4.740 -0.001 0.000 0.269 99 N C 0.706 175.429 175.510 -1.311 0.000 1.058 99 N CA -0.151 52.410 53.050 -0.815 0.000 0.860 99 N CB 1.424 39.688 38.487 -0.371 0.000 1.249 99 N HN 0.454 nan 8.380 nan 0.000 0.525 100 T N 1.585 115.435 114.554 -1.174 0.000 2.897 100 T HA -0.114 4.235 4.350 -0.001 0.000 0.271 100 T C 0.682 175.156 174.700 -0.376 0.000 1.084 100 T CA 1.435 63.130 62.100 -0.675 0.000 1.123 100 T CB -0.078 68.712 68.868 -0.129 0.000 0.865 100 T HN 0.540 nan 8.240 nan 0.000 0.496 101 D N 0.561 120.761 120.400 -0.333 0.000 2.340 101 D HA 0.086 4.725 4.640 -0.001 0.000 0.220 101 D C 0.321 176.495 176.300 -0.211 0.000 1.039 101 D CA 0.416 54.291 54.000 -0.207 0.000 0.866 101 D CB 0.168 40.877 40.800 -0.152 0.000 0.913 101 D HN 0.372 nan 8.370 nan 0.000 0.523 102 D N 0.593 120.818 120.400 -0.292 0.000 2.735 102 D HA -0.001 4.639 4.640 -0.001 0.000 0.291 102 D C 1.008 177.177 176.300 -0.218 0.000 1.205 102 D CA -0.326 53.543 54.000 -0.219 0.000 0.777 102 D CB 0.586 41.289 40.800 -0.163 0.000 1.234 102 D HN -0.249 nan 8.370 nan 0.000 0.520 103 V N 1.862 121.661 119.914 -0.192 0.000 2.568 103 V HA -0.168 3.951 4.120 -0.001 0.000 0.253 103 V C 2.056 178.123 176.094 -0.045 0.000 1.072 103 V CA 2.493 64.790 62.300 -0.005 0.000 1.084 103 V CB -0.197 31.614 31.823 -0.019 0.000 0.676 103 V HN 0.487 nan 8.190 nan 0.000 0.469 104 A N -0.563 122.132 122.820 -0.208 0.000 2.172 104 A HA 0.157 4.477 4.320 -0.001 0.000 0.216 104 A C 2.252 179.825 177.584 -0.018 0.000 1.154 104 A CA 1.452 53.390 52.037 -0.164 0.000 0.701 104 A CB -0.567 18.318 19.000 -0.192 0.000 0.789 104 A HN 0.803 nan 8.150 nan 0.000 0.465 105 A N -1.395 121.425 122.820 0.001 0.000 2.119 105 A HA 0.450 4.769 4.320 -0.001 0.000 0.216 105 A C 1.616 179.213 177.584 0.022 0.000 1.152 105 A CA 1.422 53.485 52.037 0.043 0.000 0.708 105 A CB -0.829 18.217 19.000 0.076 0.000 0.805 105 A HN 2.008 nan 8.150 nan 0.000 0.460 106 G N -2.093 106.755 108.800 0.079 0.000 2.545 106 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.216 106 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.216 106 G C 0.175 175.169 174.900 0.156 0.000 1.314 106 G CA -0.016 45.077 45.100 -0.011 0.000 0.906 106 G HN 1.094 nan 8.290 nan 0.000 0.563 107 Y N -1.285 119.099 120.300 0.141 0.000 4.409 107 Y HA -0.155 4.395 4.550 -0.001 0.000 0.228 107 Y C 0.926 176.779 175.900 -0.079 0.000 1.108 107 Y CA 1.084 59.152 58.100 -0.053 0.000 1.955 107 Y CB -1.818 36.704 38.460 0.104 0.000 1.615 107 Y HN 0.758 nan 8.280 nan 0.000 0.665 108 D N 1.601 121.969 120.400 -0.054 0.000 2.608 108 D HA 0.449 5.089 4.640 -0.001 0.000 0.224 108 D C -0.090 175.938 176.300 -0.454 0.000 1.123 108 D CA 0.365 54.118 54.000 -0.410 0.000 1.030 108 D CB -0.382 40.318 40.800 -0.167 0.000 1.093 108 D HN 0.461 nan 8.370 nan 0.000 0.497 109 I N 0.776 121.049 120.570 -0.494 0.000 2.775 109 I HA 0.636 4.805 4.170 -0.001 0.000 0.295 109 I C -1.836 174.152 176.117 -0.214 0.000 1.287 109 I CA -0.589 60.483 61.300 -0.380 0.000 1.029 109 I CB 1.722 39.410 38.000 -0.520 0.000 1.282 109 I HN 0.214 nan 8.210 nan 0.000 0.426 110 A N 7.356 130.134 122.820 -0.070 0.000 2.539 110 A HA 0.836 5.156 4.320 -0.001 0.000 0.296 110 A C -2.029 175.644 177.584 0.150 0.000 1.073 110 A CA -0.575 51.510 52.037 0.081 0.000 0.700 110 A CB 1.848 20.805 19.000 -0.072 0.000 1.296 110 A HN 0.618 nan 8.150 nan 0.000 0.405 111 L N 1.645 123.007 121.223 0.232 0.000 2.341 111 L HA 0.557 4.897 4.340 -0.001 0.000 0.278 111 L C -1.072 175.953 176.870 0.259 0.000 1.005 111 L CA -0.465 54.529 54.840 0.257 0.000 0.818 111 L CB 1.614 43.808 42.059 0.225 0.000 1.259 111 L HN 0.586 nan 8.230 nan 0.000 0.418 112 L N 3.744 125.071 121.223 0.173 0.000 2.305 112 L HA 0.553 4.893 4.340 -0.001 0.000 0.284 112 L C -0.061 176.631 176.870 -0.298 0.000 1.013 112 L CA -0.527 54.293 54.840 -0.033 0.000 0.819 112 L CB 1.777 43.797 42.059 -0.065 0.000 1.227 112 L HN 0.586 nan 8.230 nan 0.000 0.417 113 R N 3.047 123.152 120.500 -0.657 0.000 2.202 113 R HA 0.438 4.778 4.340 -0.001 0.000 0.334 113 R C -0.857 175.106 176.300 -0.561 0.000 1.036 113 R CA -0.826 54.564 56.100 -1.183 0.000 0.878 113 R CB 0.760 30.247 30.300 -1.355 0.000 1.067 113 R HN 0.411 nan 8.270 nan 0.000 0.457 114 L N 3.747 124.695 121.223 -0.460 0.000 2.439 114 L HA 0.166 4.505 4.340 -0.001 0.000 0.269 114 L C 1.416 178.168 176.870 -0.196 0.000 1.179 114 L CA 0.633 55.331 54.840 -0.237 0.000 0.828 114 L CB 0.904 42.867 42.059 -0.161 0.000 1.106 114 L HN 0.850 nan 8.230 nan 0.000 0.467 115 A N 2.336 125.087 122.820 -0.114 0.000 2.015 115 A HA -0.039 4.281 4.320 -0.001 0.000 0.219 115 A C 0.654 178.198 177.584 -0.067 0.000 1.163 115 A CA 1.070 53.060 52.037 -0.079 0.000 0.646 115 A CB -0.169 18.808 19.000 -0.039 0.000 0.806 115 A HN 0.772 nan 8.150 nan 0.000 0.448 116 Q N -1.461 118.300 119.800 -0.064 0.000 2.456 116 Q HA 0.511 4.851 4.340 -0.001 0.000 0.284 116 Q C -1.245 174.727 176.000 -0.046 0.000 1.061 116 Q CA -0.692 55.085 55.803 -0.044 0.000 0.799 116 Q CB 1.913 30.636 28.738 -0.025 0.000 1.445 116 Q HN 0.121 nan 8.270 nan 0.000 0.411 117 S N 1.192 116.874 115.700 -0.029 0.000 2.489 117 S HA 0.334 4.803 4.470 -0.001 0.000 0.277 117 S C 0.145 174.739 174.600 -0.010 0.000 1.230 117 S CA -0.728 57.462 58.200 -0.017 0.000 1.053 117 S CB 0.609 63.808 63.200 -0.001 0.000 0.955 117 S HN 0.421 nan 8.310 nan 0.000 0.488 118 V N 2.389 122.299 119.914 -0.007 0.000 3.003 118 V HA 0.495 4.615 4.120 -0.001 0.000 0.305 118 V C 0.339 176.433 176.094 -0.000 0.000 1.078 118 V CA -0.550 61.747 62.300 -0.005 0.000 1.083 118 V CB 0.533 32.354 31.823 -0.004 0.000 1.039 118 V HN 0.695 nan 8.190 nan 0.000 0.481 119 T N 5.227 119.779 114.554 -0.003 0.000 2.771 119 T HA 0.532 4.881 4.350 -0.001 0.000 0.291 119 T C -0.018 174.674 174.700 -0.013 0.000 0.954 119 T CA -0.237 61.859 62.100 -0.008 0.000 1.045 119 T CB 0.547 69.409 68.868 -0.010 0.000 0.917 119 T HN 0.588 nan 8.240 nan 0.000 0.484 120 L N 4.618 125.830 121.223 -0.018 0.000 2.371 120 L HA 0.496 4.836 4.340 -0.001 0.000 0.272 120 L C 0.567 177.396 176.870 -0.068 0.000 1.124 120 L CA -0.480 54.343 54.840 -0.028 0.000 0.816 120 L CB 0.405 42.454 42.059 -0.017 0.000 1.129 120 L HN 0.835 nan 8.230 nan 0.000 0.448 121 N N -0.948 117.688 118.700 -0.107 0.000 3.547 121 N HA 0.125 4.865 4.740 -0.001 0.000 0.347 121 N C 0.072 175.430 175.510 -0.255 0.000 1.533 121 N CA -0.411 52.517 53.050 -0.203 0.000 0.848 121 N CB 0.186 38.492 38.487 -0.303 0.000 2.112 121 N HN 0.197 nan 8.380 nan 0.000 0.527 122 S N -1.216 114.220 115.700 -0.440 0.000 2.400 122 S HA -0.098 4.371 4.470 -0.001 0.000 0.232 122 S C 0.891 175.371 174.600 -0.200 0.000 1.025 122 S CA 1.530 59.514 58.200 -0.360 0.000 0.993 122 S CB -0.706 62.235 63.200 -0.431 0.000 0.808 122 S HN 0.571 nan 8.310 nan 0.000 0.478 123 Y N 0.233 120.519 120.300 -0.025 0.000 2.507 123 Y HA 0.447 4.997 4.550 -0.000 0.000 0.263 123 Y C 0.507 176.409 175.900 0.004 0.000 1.093 123 Y CA -0.863 57.226 58.100 -0.017 0.000 1.285 123 Y CB -0.229 38.223 38.460 -0.014 0.000 1.115 123 Y HN -0.043 nan 8.280 nan 0.000 0.533 124 V N 1.939 121.900 119.914 0.077 0.000 2.350 124 V HA 0.522 4.642 4.120 -0.001 0.000 0.285 124 V C -0.738 175.375 176.094 0.030 0.000 1.014 124 V CA -0.606 61.734 62.300 0.066 0.000 0.831 124 V CB 1.283 33.137 31.823 0.052 0.000 1.000 124 V HN 0.053 nan 8.190 nan 0.000 0.433 125 Q N 2.967 122.799 119.800 0.053 0.000 2.456 125 Q HA 0.675 5.014 4.340 -0.001 0.000 0.283 125 Q C -1.193 174.848 176.000 0.068 0.000 1.084 125 Q CA -0.568 55.261 55.803 0.043 0.000 0.801 125 Q CB 2.322 31.080 28.738 0.033 0.000 1.434 125 Q HN 0.693 nan 8.270 nan 0.000 0.419 126 L N 1.194 122.454 121.223 0.062 0.000 2.395 126 L HA 0.592 4.932 4.340 -0.001 0.000 0.269 126 L C 0.804 177.730 176.870 0.093 0.000 1.133 126 L CA -0.581 54.304 54.840 0.074 0.000 0.812 126 L CB 0.724 42.818 42.059 0.059 0.000 1.125 126 L HN 0.729 nan 8.230 nan 0.000 0.452 127 G N 1.688 110.552 108.800 0.107 0.000 2.444 127 G HA2 0.425 4.384 3.960 -0.001 0.000 0.268 127 G HA3 0.425 4.384 3.960 -0.001 0.000 0.268 127 G C -0.468 174.494 174.900 0.104 0.000 1.203 127 G CA -0.409 44.770 45.100 0.132 0.000 0.835 127 G HN 0.323 nan 8.290 nan 0.000 0.543 128 V N 2.959 122.946 119.914 0.123 0.000 2.406 128 V HA 0.268 4.388 4.120 -0.001 0.000 0.272 128 V C 0.458 176.592 176.094 0.067 0.000 1.043 128 V CA -0.352 62.003 62.300 0.092 0.000 0.915 128 V CB 0.914 32.804 31.823 0.112 0.000 0.988 128 V HN 0.475 nan 8.190 nan 0.000 0.466 129 L N 7.010 128.247 121.223 0.023 0.000 2.343 129 L HA 0.502 4.842 4.340 -0.001 0.000 0.275 129 L C -2.071 174.759 176.870 -0.066 0.000 1.056 129 L CA -1.707 53.117 54.840 -0.027 0.000 0.804 129 L CB 1.498 43.545 42.059 -0.020 0.000 1.203 129 L HN 0.450 nan 8.230 nan 0.000 0.440 130 P HA 0.239 nan 4.420 nan 0.000 0.274 130 P C -0.791 176.450 177.300 -0.098 0.000 1.256 130 P CA -0.587 62.389 63.100 -0.207 0.000 0.795 130 P CB 0.516 31.871 31.700 -0.575 0.000 1.038 131 R N 0.329 120.799 120.500 -0.050 0.000 2.641 131 R HA 0.482 4.822 4.340 -0.001 0.000 0.269 131 R C 0.216 176.498 176.300 -0.030 0.000 1.074 131 R CA -0.518 55.567 56.100 -0.026 0.000 1.133 131 R CB 0.195 30.492 30.300 -0.006 0.000 1.029 131 R HN 0.531 nan 8.270 nan 0.000 0.488 132 A N 1.100 123.908 122.820 -0.020 0.000 2.540 132 A HA 0.353 4.672 4.320 -0.001 0.000 0.239 132 A C 1.307 178.878 177.584 -0.021 0.000 1.061 132 A CA 0.707 52.733 52.037 -0.019 0.000 0.758 132 A CB -0.409 18.584 19.000 -0.011 0.000 0.991 132 A HN 0.925 nan 8.150 nan 0.000 0.502 133 G N 1.611 110.392 108.800 -0.031 0.000 2.179 133 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.260 133 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.260 133 G C 0.587 175.478 174.900 -0.014 0.000 0.977 133 G CA 1.114 46.196 45.100 -0.031 0.000 0.641 133 G HN 2.188 nan 8.290 nan 0.000 0.533 134 T N 0.180 114.735 114.554 0.001 0.000 2.853 134 T HA 0.586 4.935 4.350 -0.001 0.000 0.298 134 T C 0.301 175.038 174.700 0.063 0.000 0.978 134 T CA -0.343 61.780 62.100 0.039 0.000 1.152 134 T CB 1.458 70.370 68.868 0.074 0.000 0.914 134 T HN 0.373 nan 8.240 nan 0.000 0.539 135 I N 3.663 124.261 120.570 0.046 0.000 2.474 135 I HA 0.384 4.554 4.170 -0.001 0.000 0.294 135 I C 0.276 176.409 176.117 0.028 0.000 1.005 135 I CA -1.181 60.140 61.300 0.036 0.000 1.113 135 I CB 1.670 39.675 38.000 0.007 0.000 1.289 135 I HN 0.686 nan 8.210 nan 0.000 0.436 136 L N 4.181 125.407 121.223 0.006 0.000 2.357 136 L HA 0.565 4.904 4.340 -0.001 0.000 0.273 136 L C 0.816 177.666 176.870 -0.033 0.000 1.080 136 L CA -0.606 54.209 54.840 -0.042 0.000 0.803 136 L CB 1.475 43.459 42.059 -0.125 0.000 1.174 136 L HN 0.699 nan 8.230 nan 0.000 0.443 137 A N 2.303 125.102 122.820 -0.034 0.000 2.386 137 A HA 0.091 4.410 4.320 -0.001 0.000 0.246 137 A C 0.076 177.639 177.584 -0.034 0.000 1.089 137 A CA -0.249 51.773 52.037 -0.025 0.000 0.790 137 A CB -0.013 18.975 19.000 -0.020 0.000 1.042 137 A HN 0.802 nan 8.150 nan 0.000 0.497 138 N N 0.190 118.873 118.700 -0.028 0.000 2.395 138 N HA -0.011 4.729 4.740 -0.001 0.000 0.246 138 N C 0.463 175.950 175.510 -0.038 0.000 1.246 138 N CA 1.305 54.333 53.050 -0.037 0.000 0.879 138 N CB -0.002 38.464 38.487 -0.035 0.000 1.098 138 N HN 0.770 nan 8.380 nan 0.000 0.444 139 N N 0.263 118.933 118.700 -0.050 0.000 2.735 139 N HA -0.222 4.518 4.740 -0.001 0.000 0.248 139 N C -1.371 174.111 175.510 -0.046 0.000 1.083 139 N CA 0.881 53.901 53.050 -0.049 0.000 0.703 139 N CB -1.162 37.314 38.487 -0.019 0.000 1.005 139 N HN 0.431 nan 8.380 nan 0.000 0.550 140 S N 0.931 116.590 115.700 -0.069 0.000 2.580 140 S HA 0.328 4.798 4.470 -0.001 0.000 0.274 140 S C -2.243 172.318 174.600 -0.064 0.000 1.329 140 S CA -0.741 57.423 58.200 -0.061 0.000 1.036 140 S CB 1.099 64.241 63.200 -0.097 0.000 0.919 140 S HN 0.227 nan 8.310 nan 0.000 0.515 141 P HA 0.301 nan 4.420 nan 0.000 0.276 141 P C -0.979 176.386 177.300 0.108 0.000 1.253 141 P CA -0.148 63.033 63.100 0.135 0.000 0.766 141 P CB -0.068 31.794 31.700 0.270 0.000 0.845 142 c N 3.858 122.427 118.600 -0.051 0.000 3.171 142 c HA 0.608 5.177 4.570 -0.001 0.000 0.308 142 c C -0.918 173.086 174.090 -0.145 0.000 1.334 142 c CA -0.439 55.903 56.329 0.020 0.000 1.473 142 c CB 1.529 43.954 42.510 -0.141 0.000 1.866 142 c HN 0.501 nan 8.230 nan 0.000 0.465 143 Y N 0.695 121.014 120.300 0.031 0.000 2.442 143 Y HA 0.700 5.250 4.550 -0.001 0.000 0.344 143 Y C -0.108 175.691 175.900 -0.168 0.000 0.976 143 Y CA -0.643 57.428 58.100 -0.048 0.000 1.040 143 Y CB 1.419 39.814 38.460 -0.107 0.000 1.228 143 Y HN 0.656 nan 8.280 nan 0.000 0.451 144 I N 3.204 123.770 120.570 -0.006 0.000 2.460 144 I HA 0.666 4.836 4.170 -0.001 0.000 0.298 144 I C -0.679 175.374 176.117 -0.107 0.000 0.989 144 I CA -0.239 61.039 61.300 -0.036 0.000 1.173 144 I CB 1.232 39.285 38.000 0.089 0.000 1.338 144 I HN 0.792 nan 8.210 nan 0.000 0.456 145 T N 2.676 117.127 114.554 -0.172 0.000 2.906 145 T HA 0.947 5.296 4.350 -0.001 0.000 0.295 145 T C -0.381 174.205 174.700 -0.191 0.000 1.061 145 T CA -0.616 61.324 62.100 -0.266 0.000 1.000 145 T CB 1.862 70.428 68.868 -0.503 0.000 1.103 145 T HN 1.073 nan 8.240 nan 0.000 0.486 146 G N -0.111 108.524 108.800 -0.274 0.000 2.325 146 G HA2 0.379 4.339 3.960 -0.001 0.000 0.297 146 G HA3 0.379 4.339 3.960 -0.001 0.000 0.297 146 G C -1.124 173.623 174.900 -0.255 0.000 1.448 146 G CA -0.852 44.129 45.100 -0.199 0.000 0.838 146 G HN 0.670 nan 8.290 nan 0.000 0.579 147 W N 1.044 122.325 121.300 -0.032 0.000 3.123 147 W HA 0.353 5.012 4.660 -0.001 0.000 0.383 147 W C 1.220 177.708 176.519 -0.052 0.000 1.102 147 W CA -0.053 57.208 57.345 -0.140 0.000 1.865 147 W CB 0.807 29.996 29.460 -0.452 0.000 1.111 147 W HN 0.838 nan 8.180 nan 0.000 0.621 148 G N 1.083 110.019 108.800 0.227 0.000 2.712 148 G HA2 0.229 4.189 3.960 -0.001 0.000 0.258 148 G HA3 0.229 4.189 3.960 -0.001 0.000 0.258 148 G C 0.127 175.113 174.900 0.144 0.000 1.241 148 G CA -0.645 44.581 45.100 0.210 0.000 0.923 148 G HN -0.056 nan 8.290 nan 0.000 0.548 149 L N -0.103 121.199 121.223 0.131 0.000 2.559 149 L HA 0.032 4.372 4.340 -0.001 0.000 0.282 149 L C 1.941 178.858 176.870 0.078 0.000 1.232 149 L CA 0.477 55.376 54.840 0.100 0.000 0.885 149 L CB 0.498 42.611 42.059 0.091 0.000 1.131 149 L HN 0.776 nan 8.230 nan 0.000 0.498 150 T N -0.617 113.977 114.554 0.066 0.000 3.107 150 T HA 0.190 4.540 4.350 -0.001 0.000 0.249 150 T C 0.692 175.421 174.700 0.048 0.000 1.096 150 T CA -0.130 62.002 62.100 0.054 0.000 1.012 150 T CB 0.184 69.081 68.868 0.048 0.000 0.977 150 T HN 0.498 nan 8.240 nan 0.000 0.527 151 R N 0.453 120.983 120.500 0.050 0.000 2.629 151 R HA 0.336 4.675 4.340 -0.001 0.000 0.266 151 R C -1.188 175.139 176.300 0.046 0.000 1.051 151 R CA -0.456 55.670 56.100 0.044 0.000 0.895 151 R CB 1.715 32.038 30.300 0.038 0.000 1.246 151 R HN 0.132 nan 8.270 nan 0.000 0.459 152 T N 3.337 117.916 114.554 0.041 0.000 2.908 152 T HA 0.004 4.353 4.350 -0.001 0.000 0.301 152 T C 0.686 175.411 174.700 0.041 0.000 1.019 152 T CA 0.454 62.580 62.100 0.042 0.000 1.152 152 T CB -0.061 68.828 68.868 0.035 0.000 0.966 152 T HN 0.528 nan 8.240 nan 0.000 0.540 153 N N 0.882 119.610 118.700 0.046 0.000 2.714 153 N HA -0.150 4.589 4.740 -0.001 0.000 0.250 153 N C 0.679 176.216 175.510 0.045 0.000 1.117 153 N CA 1.067 54.143 53.050 0.044 0.000 0.719 153 N CB -1.208 37.301 38.487 0.035 0.000 1.081 153 N HN 0.815 nan 8.380 nan 0.000 0.557 154 G N -0.141 108.690 108.800 0.051 0.000 3.022 154 G HA2 0.487 4.446 3.960 -0.001 0.000 0.157 154 G HA3 0.487 4.446 3.960 -0.001 0.000 0.157 154 G C 0.063 174.998 174.900 0.059 0.000 1.468 154 G CA 0.205 45.335 45.100 0.050 0.000 1.058 154 G HN 0.353 nan 8.290 nan 0.000 0.581 155 Q N -1.185 118.652 119.800 0.062 0.000 2.456 155 Q HA 0.611 4.950 4.340 -0.001 0.000 0.283 155 Q C -0.942 175.107 176.000 0.082 0.000 1.084 155 Q CA -0.933 54.912 55.803 0.071 0.000 0.801 155 Q CB 1.817 30.590 28.738 0.059 0.000 1.434 155 Q HN 0.353 nan 8.270 nan 0.000 0.419 156 L N 1.261 122.543 121.223 0.099 0.000 2.499 156 L HA 0.312 4.652 4.340 -0.001 0.000 0.281 156 L C 0.320 177.247 176.870 0.096 0.000 1.234 156 L CA -0.124 54.785 54.840 0.115 0.000 0.839 156 L CB 0.244 42.380 42.059 0.130 0.000 1.104 156 L HN 0.841 nan 8.230 nan 0.000 0.500 157 A N 2.055 124.944 122.820 0.115 0.000 2.327 157 A HA 0.274 4.594 4.320 -0.001 0.000 0.283 157 A C 0.688 178.359 177.584 0.144 0.000 1.127 157 A CA -0.411 51.689 52.037 0.105 0.000 0.810 157 A CB 0.813 19.862 19.000 0.082 0.000 1.066 157 A HN 0.900 nan 8.150 nan 0.000 0.492 158 Q N 0.392 120.249 119.800 0.094 0.000 2.096 158 Q HA -0.018 4.322 4.340 -0.001 0.000 0.197 158 Q C 0.671 176.745 176.000 0.125 0.000 0.964 158 Q CA 1.493 57.341 55.803 0.075 0.000 0.838 158 Q CB -0.189 28.567 28.738 0.030 0.000 0.906 158 Q HN 0.909 nan 8.270 nan 0.000 0.444 159 T N -1.367 113.225 114.554 0.064 0.000 2.895 159 T HA 0.444 4.794 4.350 -0.001 0.000 0.283 159 T C -0.232 174.396 174.700 -0.121 0.000 1.014 159 T CA -1.003 61.047 62.100 -0.082 0.000 1.037 159 T CB 1.491 70.217 68.868 -0.237 0.000 1.006 159 T HN 0.017 nan 8.240 nan 0.000 0.468 160 L N 2.722 123.756 121.223 -0.314 0.000 2.601 160 L HA 0.196 4.535 4.340 -0.001 0.000 0.277 160 L C 0.054 176.753 176.870 -0.286 0.000 1.219 160 L CA 0.837 55.277 54.840 -0.667 0.000 0.915 160 L CB -0.127 41.613 42.059 -0.533 0.000 1.160 160 L HN 0.641 nan 8.230 nan 0.000 0.494 161 Q N 4.593 124.217 119.800 -0.294 0.000 2.257 161 Q HA 0.479 4.819 4.340 -0.001 0.000 0.262 161 Q C -1.019 174.923 176.000 -0.096 0.000 0.997 161 Q CA -0.538 55.198 55.803 -0.112 0.000 0.873 161 Q CB 2.025 30.723 28.738 -0.066 0.000 1.312 161 Q HN 0.770 nan 8.270 nan 0.000 0.450 162 Q N -0.818 118.986 119.800 0.007 0.000 2.379 162 Q HA 0.887 5.227 4.340 -0.001 0.000 0.278 162 Q C -1.781 174.299 176.000 0.132 0.000 1.068 162 Q CA -1.125 54.703 55.803 0.042 0.000 0.816 162 Q CB 2.268 31.090 28.738 0.140 0.000 1.387 162 Q HN 0.536 nan 8.270 nan 0.000 0.413 163 A N 1.608 124.525 122.820 0.162 0.000 2.488 163 A HA 0.477 4.797 4.320 -0.001 0.000 0.298 163 A C -2.078 175.582 177.584 0.127 0.000 1.044 163 A CA -0.650 51.484 52.037 0.160 0.000 0.693 163 A CB 1.266 20.316 19.000 0.084 0.000 1.272 163 A HN 0.697 nan 8.150 nan 0.000 0.402 164 Y N 2.033 122.275 120.300 -0.096 0.000 2.496 164 Y HA 0.484 5.034 4.550 -0.001 0.000 0.334 164 Y C -0.704 175.055 175.900 -0.236 0.000 1.080 164 Y CA -0.282 57.557 58.100 -0.435 0.000 1.355 164 Y CB 0.734 39.000 38.460 -0.323 0.000 1.193 164 Y HN 0.501 nan 8.280 nan 0.000 0.523 165 L N 10.482 131.324 121.223 -0.636 0.000 2.481 165 L HA 0.441 4.781 4.340 -0.001 0.000 0.255 165 L C -2.473 174.079 176.870 -0.531 0.000 1.192 165 L CA -1.973 52.598 54.840 -0.448 0.000 0.924 165 L CB 1.124 43.076 42.059 -0.179 0.000 1.179 165 L HN 0.493 nan 8.230 nan 0.000 0.491 166 P HA 0.135 nan 4.420 nan 0.000 0.269 166 P C -0.227 176.931 177.300 -0.237 0.000 1.209 166 P CA -0.122 62.704 63.100 -0.458 0.000 0.776 166 P CB 0.530 31.979 31.700 -0.419 0.000 0.876 167 T N -0.834 113.611 114.554 -0.181 0.000 2.860 167 T HA 0.283 4.633 4.350 -0.001 0.000 0.299 167 T C 0.122 174.777 174.700 -0.076 0.000 1.045 167 T CA -0.500 61.529 62.100 -0.119 0.000 1.071 167 T CB 0.217 69.016 68.868 -0.116 0.000 0.985 167 T HN 0.177 nan 8.240 nan 0.000 0.537 168 V N 3.609 123.495 119.914 -0.047 0.000 2.376 168 V HA 0.300 4.420 4.120 -0.001 0.000 0.287 168 V C -0.062 175.998 176.094 -0.057 0.000 1.015 168 V CA -1.141 61.121 62.300 -0.063 0.000 0.834 168 V CB 0.927 32.716 31.823 -0.056 0.000 1.001 168 V HN 1.155 nan 8.190 nan 0.000 0.428 169 D N 2.772 123.136 120.400 -0.059 0.000 2.378 169 D HA -0.097 4.542 4.640 -0.001 0.000 0.238 169 D C 1.069 177.370 176.300 0.002 0.000 1.180 169 D CA -0.107 53.886 54.000 -0.012 0.000 0.895 169 D CB 0.668 41.464 40.800 -0.007 0.000 1.192 169 D HN 0.460 nan 8.370 nan 0.000 0.438 170 Y N 1.571 121.839 120.300 -0.052 0.000 2.102 170 Y HA -0.308 4.241 4.550 -0.000 0.000 0.280 170 Y C 2.447 178.321 175.900 -0.044 0.000 1.178 170 Y CA 2.674 60.751 58.100 -0.038 0.000 1.146 170 Y CB -0.825 37.620 38.460 -0.026 0.000 0.968 170 Y HN 0.531 nan 8.280 nan 0.000 0.504 171 A N 0.323 123.061 122.820 -0.136 0.000 1.873 171 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 171 A C 2.391 179.824 177.584 -0.252 0.000 1.193 171 A CA 2.351 54.262 52.037 -0.209 0.000 0.629 171 A CB -1.172 17.784 19.000 -0.072 0.000 0.826 171 A HN 0.579 nan 8.150 nan 0.000 0.447 172 I N -1.418 119.007 120.570 -0.242 0.000 2.286 172 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 172 I C 2.628 178.431 176.117 -0.524 0.000 1.104 172 I CA 0.995 62.076 61.300 -0.365 0.000 1.397 172 I CB -0.377 37.380 38.000 -0.405 0.000 1.072 172 I HN 0.519 nan 8.210 nan 0.000 0.417 173 c N 0.912 119.284 118.600 -0.380 0.000 2.435 173 c HA -0.091 4.478 4.570 -0.001 0.000 0.279 173 c C 2.978 177.053 174.090 -0.025 0.000 1.321 173 c CA 1.487 57.702 56.329 -0.189 0.000 1.752 173 c CB -1.044 41.460 42.510 -0.010 0.000 1.959 173 c HN 0.619 nan 8.230 nan 0.000 0.500 174 S N 0.310 115.877 115.700 -0.221 0.000 2.605 174 S HA 0.130 4.599 4.470 -0.001 0.000 0.217 174 S C 0.537 175.076 174.600 -0.101 0.000 0.958 174 S CA 0.378 58.463 58.200 -0.192 0.000 0.919 174 S CB -0.534 62.299 63.200 -0.610 0.000 0.780 174 S HN 0.744 nan 8.310 nan 0.000 0.507 175 S N 1.616 117.281 115.700 -0.058 0.000 2.617 175 S HA 0.350 4.819 4.470 -0.001 0.000 0.269 175 S C 1.284 175.939 174.600 0.092 0.000 1.292 175 S CA -0.052 58.151 58.200 0.006 0.000 1.010 175 S CB 1.208 64.416 63.200 0.013 0.000 0.944 175 S HN 0.489 nan 8.310 nan 0.000 0.536 176 S N 1.227 116.966 115.700 0.065 0.000 2.469 176 S HA -0.106 4.363 4.470 -0.001 0.000 0.238 176 S C 1.503 176.136 174.600 0.055 0.000 0.998 176 S CA 1.064 59.298 58.200 0.057 0.000 0.957 176 S CB -0.953 62.264 63.200 0.029 0.000 0.764 176 S HN 0.661 nan 8.310 nan 0.000 0.514 177 S N 0.128 115.893 115.700 0.108 0.000 2.522 177 S HA 0.251 4.720 4.470 -0.001 0.000 0.227 177 S C 0.318 174.870 174.600 -0.081 0.000 0.986 177 S CA 0.354 58.582 58.200 0.047 0.000 0.929 177 S CB -0.196 63.078 63.200 0.123 0.000 0.769 177 S HN 0.682 nan 8.310 nan 0.000 0.529 178 Y N -1.879 118.388 120.300 -0.055 0.000 2.420 178 Y HA 0.331 4.881 4.550 -0.000 0.000 0.099 178 Y C 1.012 176.837 175.900 -0.126 0.000 1.023 178 Y CA -1.145 56.900 58.100 -0.092 0.000 1.758 178 Y CB -0.375 38.090 38.460 0.009 0.000 1.102 178 Y HN 0.078 nan 8.280 nan 0.000 0.246 179 W N 0.791 122.226 121.300 0.226 0.000 2.942 179 W HA 0.348 5.008 4.660 -0.000 0.000 0.263 179 W C 1.390 177.969 176.519 0.099 0.000 1.296 179 W CA 1.066 58.498 57.345 0.146 0.000 1.504 179 W CB -0.118 29.441 29.460 0.165 0.000 1.096 179 W HN 0.647 nan 8.180 nan 0.000 0.639 180 G N 0.858 109.825 108.800 0.279 0.000 2.596 180 G HA2 -0.495 3.465 3.960 -0.001 0.000 0.295 180 G HA3 -0.495 3.465 3.960 -0.001 0.000 0.295 180 G C 1.089 176.083 174.900 0.156 0.000 1.240 180 G CA 0.739 45.936 45.100 0.161 0.000 0.985 180 G HN 0.201 nan 8.290 nan 0.000 0.555 181 S N -0.500 115.277 115.700 0.128 0.000 2.500 181 S HA -0.042 4.427 4.470 -0.001 0.000 0.239 181 S C 2.363 177.046 174.600 0.138 0.000 0.989 181 S CA 2.269 60.538 58.200 0.115 0.000 0.951 181 S CB -0.614 62.636 63.200 0.083 0.000 0.759 181 S HN 0.879 nan 8.310 nan 0.000 0.523 182 T N 1.057 115.727 114.554 0.195 0.000 2.881 182 T HA 0.067 4.417 4.350 -0.001 0.000 0.270 182 T C 0.606 175.394 174.700 0.147 0.000 1.068 182 T CA 0.703 62.910 62.100 0.178 0.000 1.131 182 T CB -0.039 69.024 68.868 0.325 0.000 0.871 182 T HN 0.181 nan 8.240 nan 0.000 0.479 183 V N 1.724 121.745 119.914 0.177 0.000 2.539 183 V HA 0.348 4.467 4.120 -0.001 0.000 0.292 183 V C 0.074 176.310 176.094 0.236 0.000 1.045 183 V CA -0.651 61.736 62.300 0.145 0.000 0.945 183 V CB 1.752 33.639 31.823 0.108 0.000 0.993 183 V HN 0.211 nan 8.190 nan 0.000 0.464 184 K N 2.264 122.768 120.400 0.174 0.000 2.306 184 K HA 0.369 4.689 4.320 -0.001 0.000 0.236 184 K C 0.911 177.467 176.600 -0.074 0.000 1.013 184 K CA -0.710 55.642 56.287 0.109 0.000 0.857 184 K CB 1.292 33.783 32.500 -0.016 0.000 1.214 184 K HN 0.600 nan 8.250 nan 0.000 0.449 185 N N 0.383 118.812 118.700 -0.452 0.000 2.520 185 N HA -0.122 4.617 4.740 -0.001 0.000 0.185 185 N C 0.709 176.042 175.510 -0.295 0.000 1.068 185 N CA 0.647 53.302 53.050 -0.658 0.000 0.911 185 N CB 0.217 38.272 38.487 -0.720 0.000 0.961 185 N HN 0.497 nan 8.380 nan 0.000 0.446 186 S N -0.542 115.032 115.700 -0.210 0.000 2.671 186 S HA 0.201 4.670 4.470 -0.001 0.000 0.220 186 S C 0.450 175.017 174.600 -0.056 0.000 0.951 186 S CA -0.261 57.842 58.200 -0.162 0.000 0.932 186 S CB -0.020 63.045 63.200 -0.226 0.000 0.777 186 S HN 0.160 nan 8.310 nan 0.000 0.508 187 M N 0.737 120.310 119.600 -0.045 0.000 2.690 187 M HA 0.580 5.060 4.480 -0.001 0.000 0.302 187 M C -1.427 174.886 176.300 0.022 0.000 1.234 187 M CA -0.826 54.473 55.300 -0.002 0.000 0.853 187 M CB 2.566 35.148 32.600 -0.030 0.000 1.748 187 M HN -0.130 nan 8.290 nan 0.000 0.469 188 V N 0.702 120.648 119.914 0.053 0.000 2.588 188 V HA 0.447 4.567 4.120 -0.001 0.000 0.304 188 V C -0.945 175.218 176.094 0.115 0.000 1.042 188 V CA -0.769 61.565 62.300 0.058 0.000 0.877 188 V CB 1.870 33.700 31.823 0.011 0.000 0.996 188 V HN 0.972 nan 8.190 nan 0.000 0.425 189 c N 3.753 122.403 118.600 0.082 0.000 2.366 189 c HA 0.973 5.543 4.570 -0.001 0.000 0.345 189 c C 0.490 174.641 174.090 0.101 0.000 1.209 189 c CA -0.482 55.921 56.329 0.124 0.000 2.050 189 c CB 0.692 43.269 42.510 0.113 0.000 2.359 189 c HN 1.057 nan 8.230 nan 0.000 0.527 190 A N 2.062 124.989 122.820 0.178 0.000 2.547 190 A HA 0.898 5.218 4.320 -0.001 0.000 0.297 190 A C 0.038 177.686 177.584 0.107 0.000 1.056 190 A CA 0.492 52.571 52.037 0.069 0.000 0.688 190 A CB 0.856 19.820 19.000 -0.060 0.000 1.282 190 A HN 2.465 nan 8.150 nan 0.000 0.400 191 G N 0.897 109.707 108.800 0.016 0.000 2.496 191 G HA2 0.426 4.385 3.960 -0.001 0.000 0.243 191 G HA3 0.426 4.385 3.960 -0.001 0.000 0.243 191 G C 1.423 176.369 174.900 0.077 0.000 1.176 191 G CA 1.462 46.577 45.100 0.025 0.000 0.940 191 G HN 2.904 nan 8.290 nan 0.000 0.573 192 G N -0.545 108.306 108.800 0.085 0.000 2.132 192 G HA2 0.015 3.974 3.960 -0.001 0.000 0.234 192 G HA3 0.015 3.974 3.960 -0.001 0.000 0.234 192 G C 0.700 175.623 174.900 0.037 0.000 0.989 192 G CA 1.396 46.545 45.100 0.082 0.000 0.676 192 G HN 2.278 nan 8.290 nan 0.000 0.522 193 D N -0.173 120.244 120.400 0.029 0.000 2.328 193 D HA 0.356 4.996 4.640 -0.001 0.000 0.226 193 D C 1.909 178.212 176.300 0.005 0.000 1.066 193 D CA 0.727 54.737 54.000 0.017 0.000 0.861 193 D CB -0.594 40.220 40.800 0.022 0.000 0.912 193 D HN 1.548 nan 8.370 nan 0.000 0.521 194 G N -0.637 108.163 108.800 0.000 0.000 2.212 194 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.266 194 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.266 194 G C 0.974 175.878 174.900 0.007 0.000 0.978 194 G CA 0.619 45.715 45.100 -0.007 0.000 0.632 194 G HN 0.399 nan 8.290 nan 0.000 0.537 195 V N -0.176 119.748 119.914 0.017 0.000 2.911 195 V HA 0.352 4.472 4.120 -0.001 0.000 0.237 195 V C 1.407 177.520 176.094 0.032 0.000 1.156 195 V CA 1.359 63.674 62.300 0.024 0.000 1.180 195 V CB 0.126 31.966 31.823 0.029 0.000 0.932 195 V HN 0.336 nan 8.190 nan 0.000 0.483 196 R N 0.736 121.256 120.500 0.035 0.000 2.589 196 R HA 0.708 5.048 4.340 -0.001 0.000 0.293 196 R C -0.566 175.759 176.300 0.042 0.000 0.963 196 R CA 0.315 56.439 56.100 0.040 0.000 0.905 196 R CB 1.937 32.262 30.300 0.041 0.000 1.144 196 R HN 0.546 nan 8.270 nan 0.000 0.459 197 S N -0.258 115.471 115.700 0.049 0.000 2.656 197 S HA 0.460 4.930 4.470 -0.001 0.000 0.265 197 S C -0.451 174.182 174.600 0.056 0.000 1.110 197 S CA -0.924 57.311 58.200 0.059 0.000 0.821 197 S CB 0.852 64.086 63.200 0.057 0.000 1.099 197 S HN 0.685 nan 8.310 nan 0.000 0.471 198 G N -0.746 108.080 108.800 0.044 0.000 2.580 198 G HA2 0.625 4.584 3.960 -0.001 0.000 0.278 198 G HA3 0.625 4.584 3.960 -0.001 0.000 0.278 198 G C -0.364 174.554 174.900 0.030 0.000 1.212 198 G CA -0.273 44.843 45.100 0.025 0.000 0.939 198 G HN 1.299 nan 8.290 nan 0.000 0.513 199 c N -1.488 117.140 118.600 0.047 0.000 3.306 199 c HA 0.487 5.056 4.570 -0.001 0.000 0.335 199 c C -0.724 173.420 174.090 0.090 0.000 1.382 199 c CA -0.773 55.595 56.329 0.066 0.000 1.254 199 c CB 1.095 43.648 42.510 0.071 0.000 1.555 199 c HN 0.842 nan 8.230 nan 0.000 0.463 200 Q N 1.035 120.894 119.800 0.099 0.000 2.368 200 Q HA 0.381 4.721 4.340 -0.001 0.000 0.331 200 Q C 1.092 177.189 176.000 0.162 0.000 1.086 200 Q CA 2.316 58.193 55.803 0.123 0.000 1.031 200 Q CB 0.024 28.829 28.738 0.112 0.000 1.125 200 Q HN 1.587 nan 8.270 nan 0.000 0.389 201 G N 2.361 111.275 108.800 0.190 0.000 2.232 201 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.226 201 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.226 201 G C 0.517 175.613 174.900 0.327 0.000 0.996 201 G CA 0.140 45.408 45.100 0.280 0.000 0.626 201 G HN 0.622 nan 8.290 nan 0.000 0.509 202 D N 1.035 121.561 120.400 0.210 0.000 2.346 202 D HA 0.201 4.841 4.640 -0.001 0.000 0.206 202 D C 1.390 177.759 176.300 0.115 0.000 1.001 202 D CA 0.712 54.813 54.000 0.168 0.000 0.871 202 D CB 0.103 40.961 40.800 0.096 0.000 0.943 202 D HN 0.355 nan 8.370 nan 0.000 0.518 203 S N -0.371 115.392 115.700 0.105 0.000 2.571 203 S HA 0.229 4.699 4.470 -0.001 0.000 0.298 203 S C 1.594 176.174 174.600 -0.033 0.000 1.280 203 S CA 0.933 59.169 58.200 0.059 0.000 1.052 203 S CB 0.723 64.033 63.200 0.184 0.000 0.799 203 S HN 0.488 nan 8.310 nan 0.000 0.501 204 G N 2.069 110.811 108.800 -0.096 0.000 2.234 204 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.260 204 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.260 204 G C 0.475 175.363 174.900 -0.021 0.000 0.987 204 G CA 0.154 45.186 45.100 -0.113 0.000 0.625 204 G HN 1.150 nan 8.290 nan 0.000 0.532 205 G N 0.761 109.579 108.800 0.030 0.000 2.651 205 G HA2 0.595 4.554 3.960 -0.001 0.000 0.260 205 G HA3 0.595 4.554 3.960 -0.001 0.000 0.260 205 G C -1.781 173.128 174.900 0.015 0.000 1.216 205 G CA -0.136 44.993 45.100 0.048 0.000 0.913 205 G HN 0.409 nan 8.290 nan 0.000 0.535 206 P HA 0.364 nan 4.420 nan 0.000 0.281 206 P C -1.211 175.871 177.300 -0.362 0.000 1.264 206 P CA -0.648 62.290 63.100 -0.269 0.000 0.824 206 P CB 2.046 33.433 31.700 -0.521 0.000 1.092 207 L N 2.629 123.605 121.223 -0.411 0.000 2.342 207 L HA 0.387 4.727 4.340 -0.001 0.000 0.276 207 L C -0.546 176.116 176.870 -0.346 0.000 0.997 207 L CA -0.463 54.096 54.840 -0.468 0.000 0.838 207 L CB 0.256 41.826 42.059 -0.816 0.000 1.224 207 L HN 0.337 nan 8.230 nan 0.000 0.416 208 H N 4.445 123.455 119.070 -0.099 0.000 2.604 208 H HA 0.407 4.963 4.556 -0.001 0.000 0.306 208 H C -0.791 174.693 175.328 0.259 0.000 1.075 208 H CA -0.434 55.667 56.048 0.088 0.000 1.357 208 H CB 1.097 30.834 29.762 -0.042 0.000 1.426 208 H HN 0.597 nan 8.280 nan 0.000 0.470 209 c N 4.170 123.006 118.600 0.394 0.000 2.455 209 c HA 0.191 4.761 4.570 -0.001 0.000 0.320 209 c C 0.373 174.575 174.090 0.187 0.000 1.226 209 c CA -0.967 55.500 56.329 0.229 0.000 1.569 209 c CB 1.267 43.675 42.510 -0.171 0.000 2.200 209 c HN 0.643 nan 8.230 nan 0.000 0.491 210 L N 4.161 125.400 121.223 0.027 0.000 2.369 210 L HA 0.579 4.919 4.340 -0.001 0.000 0.279 210 L C -0.490 176.294 176.870 -0.144 0.000 1.108 210 L CA 0.761 55.422 54.840 -0.299 0.000 0.852 210 L CB 0.345 42.163 42.059 -0.401 0.000 1.169 210 L HN 0.566 nan 8.230 nan 0.000 0.452 211 V N 5.336 125.189 119.914 -0.101 0.000 2.569 211 V HA 0.351 4.471 4.120 -0.001 0.000 0.301 211 V C 0.063 176.139 176.094 -0.029 0.000 1.044 211 V CA -1.003 61.275 62.300 -0.037 0.000 0.874 211 V CB 1.446 33.297 31.823 0.047 0.000 1.002 211 V HN 0.866 nan 8.190 nan 0.000 0.424 212 N N 3.550 122.232 118.700 -0.031 0.000 2.714 212 N HA -0.217 4.523 4.740 -0.001 0.000 0.253 212 N C 1.081 176.567 175.510 -0.039 0.000 1.024 212 N CA 0.434 53.470 53.050 -0.024 0.000 0.726 212 N CB -0.605 37.880 38.487 -0.003 0.000 0.908 212 N HN 1.514 nan 8.380 nan 0.000 0.542 213 G N -0.066 108.692 108.800 -0.069 0.000 2.187 213 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.261 213 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.261 213 G C -0.172 174.669 174.900 -0.098 0.000 1.000 213 G CA 1.099 46.148 45.100 -0.085 0.000 0.718 213 G HN 0.753 nan 8.290 nan 0.000 0.519 214 Q N -1.009 118.727 119.800 -0.107 0.000 2.315 214 Q HA 0.595 4.934 4.340 -0.001 0.000 0.273 214 Q C -1.165 174.806 176.000 -0.049 0.000 1.053 214 Q CA -1.139 54.633 55.803 -0.052 0.000 0.817 214 Q CB 1.298 30.047 28.738 0.019 0.000 1.326 214 Q HN 0.182 nan 8.270 nan 0.000 0.423 215 Y N 1.360 121.733 120.300 0.121 0.000 2.393 215 Y HA 0.546 5.096 4.550 -0.001 0.000 0.338 215 Y C 0.259 176.290 175.900 0.219 0.000 1.029 215 Y CA 0.359 58.578 58.100 0.198 0.000 1.239 215 Y CB 1.508 40.115 38.460 0.246 0.000 1.170 215 Y HN 0.666 nan 8.280 nan 0.000 0.515 216 A N 2.662 125.728 122.820 0.410 0.000 2.413 216 A HA 0.724 5.044 4.320 -0.001 0.000 0.307 216 A C -1.318 176.481 177.584 0.358 0.000 1.087 216 A CA -0.833 51.400 52.037 0.327 0.000 0.750 216 A CB 1.029 20.179 19.000 0.251 0.000 1.296 216 A HN 0.449 nan 8.150 nan 0.000 0.423 217 V N 3.413 123.439 119.914 0.187 0.000 2.387 217 V HA 0.140 4.260 4.120 -0.001 0.000 0.260 217 V C 0.782 176.877 176.094 0.002 0.000 1.054 217 V CA 0.147 62.492 62.300 0.074 0.000 0.967 217 V CB -0.420 31.412 31.823 0.015 0.000 1.036 217 V HN 0.996 nan 8.190 nan 0.000 0.481 218 H N 3.152 122.189 119.070 -0.055 0.000 2.575 218 H HA 0.312 4.868 4.556 -0.001 0.000 0.267 218 H C 0.997 176.274 175.328 -0.085 0.000 0.966 218 H CA 0.655 56.669 56.048 -0.058 0.000 1.165 218 H CB 1.477 31.197 29.762 -0.070 0.000 1.433 218 H HN 0.708 nan 8.280 nan 0.000 0.544 219 G N 0.275 109.052 108.800 -0.038 0.000 2.690 219 G HA2 0.437 4.397 3.960 -0.001 0.000 0.293 219 G HA3 0.437 4.397 3.960 -0.001 0.000 0.293 219 G C -1.543 173.404 174.900 0.079 0.000 1.399 219 G CA -0.365 44.731 45.100 -0.007 0.000 0.890 219 G HN -0.016 nan 8.290 nan 0.000 0.485 220 V N 1.172 121.190 119.914 0.173 0.000 2.376 220 V HA 0.346 4.466 4.120 -0.001 0.000 0.287 220 V C 0.354 176.536 176.094 0.146 0.000 1.015 220 V CA -0.711 61.654 62.300 0.109 0.000 0.834 220 V CB 1.330 33.143 31.823 -0.017 0.000 1.001 220 V HN 0.848 nan 8.190 nan 0.000 0.428 221 T N 3.308 117.943 114.554 0.135 0.000 2.822 221 T HA 0.020 4.370 4.350 -0.001 0.000 0.288 221 T C 1.054 175.656 174.700 -0.163 0.000 0.991 221 T CA 0.951 62.914 62.100 -0.228 0.000 1.176 221 T CB 0.851 69.624 68.868 -0.158 0.000 0.951 221 T HN 0.800 nan 8.240 nan 0.000 0.526 222 S N 2.365 117.904 115.700 -0.269 0.000 2.811 222 S HA 0.483 4.953 4.470 -0.001 0.000 0.237 222 S C -0.101 174.558 174.600 0.098 0.000 1.038 222 S CA -0.344 57.858 58.200 0.005 0.000 0.881 222 S CB 0.189 63.383 63.200 -0.010 0.000 0.815 222 S HN 0.698 nan 8.310 nan 0.000 0.582 223 F N 0.798 120.628 119.950 -0.201 0.000 2.741 223 F HA 0.779 5.306 4.527 -0.000 0.000 0.313 223 F C -0.941 174.785 175.800 -0.122 0.000 1.153 223 F CA -1.145 56.757 58.000 -0.163 0.000 0.931 223 F CB 1.269 40.168 39.000 -0.168 0.000 1.335 223 F HN 0.080 nan 8.300 nan 0.000 0.460 224 V N -1.617 118.485 119.914 0.313 0.000 3.156 224 V HA 0.774 4.894 4.120 -0.001 0.000 0.310 224 V C -0.146 176.298 176.094 0.583 0.000 1.234 224 V CA -0.678 61.846 62.300 0.373 0.000 1.065 224 V CB 0.871 32.806 31.823 0.188 0.000 1.088 224 V HN 1.226 nan 8.190 nan 0.000 0.451 225 S N -0.426 115.580 115.700 0.511 0.000 2.572 225 S HA 0.257 4.727 4.470 -0.001 0.000 0.279 225 S C 1.072 175.787 174.600 0.192 0.000 1.341 225 S CA 0.172 58.572 58.200 0.334 0.000 1.043 225 S CB 0.505 63.716 63.200 0.019 0.000 0.887 225 S HN 0.768 nan 8.310 nan 0.000 0.516 226 R N 2.484 123.070 120.500 0.143 0.000 2.189 226 R HA 0.059 4.398 4.340 -0.001 0.000 0.223 226 R C 1.799 178.125 176.300 0.044 0.000 1.092 226 R CA 1.176 57.323 56.100 0.079 0.000 0.989 226 R CB -0.311 30.021 30.300 0.054 0.000 0.876 226 R HN 0.655 nan 8.270 nan 0.000 0.457 227 L N -0.791 120.446 121.223 0.024 0.000 2.291 227 L HA 0.094 4.434 4.340 -0.001 0.000 0.214 227 L C 1.059 177.935 176.870 0.011 0.000 1.120 227 L CA 0.490 55.331 54.840 0.001 0.000 0.799 227 L CB -0.103 41.937 42.059 -0.032 0.000 0.925 227 L HN 0.288 nan 8.230 nan 0.000 0.446 228 G N -3.125 105.693 108.800 0.029 0.000 2.339 228 G HA2 0.075 4.034 3.960 -0.001 0.000 0.302 228 G HA3 0.075 4.034 3.960 -0.001 0.000 0.302 228 G C -0.268 174.663 174.900 0.052 0.000 1.425 228 G CA -0.400 44.721 45.100 0.035 0.000 0.899 228 G HN -0.205 nan 8.290 nan 0.000 0.619 229 c N 0.200 118.832 118.600 0.053 0.000 2.473 229 c HA 0.091 4.661 4.570 -0.001 0.000 0.279 229 c C 1.388 175.511 174.090 0.055 0.000 1.250 229 c CA 1.088 57.455 56.329 0.063 0.000 1.713 229 c CB -0.852 41.692 42.510 0.057 0.000 2.066 229 c HN 0.768 nan 8.230 nan 0.000 0.474 230 N N 1.167 119.889 118.700 0.037 0.000 2.558 230 N HA 0.340 5.080 4.740 -0.001 0.000 0.233 230 N C -1.331 174.182 175.510 0.005 0.000 1.038 230 N CA 0.247 53.314 53.050 0.027 0.000 0.934 230 N CB 0.798 39.301 38.487 0.026 0.000 1.175 230 N HN 0.225 nan 8.380 nan 0.000 0.512 231 V N 1.681 121.590 119.914 -0.010 0.000 2.531 231 V HA 0.269 4.389 4.120 -0.001 0.000 0.301 231 V C 0.324 176.369 176.094 -0.083 0.000 1.034 231 V CA -0.770 61.497 62.300 -0.054 0.000 0.865 231 V CB 1.783 33.555 31.823 -0.085 0.000 0.995 231 V HN 0.588 nan 8.190 nan 0.000 0.424 232 T N 5.434 119.931 114.554 -0.094 0.000 2.905 232 T HA 0.125 4.474 4.350 -0.001 0.000 0.299 232 T C 1.036 175.607 174.700 -0.214 0.000 1.024 232 T CA 0.405 62.434 62.100 -0.120 0.000 1.151 232 T CB -0.121 68.679 68.868 -0.113 0.000 0.987 232 T HN 0.765 nan 8.240 nan 0.000 0.535 233 R N 0.258 120.608 120.500 -0.250 0.000 3.951 233 R HA -0.131 4.208 4.340 -0.001 0.000 0.352 233 R C -0.378 175.693 176.300 -0.383 0.000 1.178 233 R CA 0.761 56.553 56.100 -0.513 0.000 0.949 233 R CB -0.668 29.155 30.300 -0.796 0.000 1.452 233 R HN 0.377 nan 8.270 nan 0.000 0.540 234 K N 0.220 120.481 120.400 -0.231 0.000 2.762 234 K HA 0.304 4.624 4.320 -0.001 0.000 0.180 234 K C -2.606 174.076 176.600 0.136 0.000 1.067 234 K CA -1.936 54.151 56.287 -0.333 0.000 0.973 234 K CB 1.516 33.737 32.500 -0.464 0.000 1.290 234 K HN -0.021 nan 8.250 nan 0.000 0.604 235 P HA 0.005 nan 4.420 nan 0.000 0.268 235 P C -0.187 177.338 177.300 0.374 0.000 1.208 235 P CA 0.182 63.489 63.100 0.344 0.000 0.777 235 P CB 0.483 32.386 31.700 0.338 0.000 0.875 236 T N 1.292 115.955 114.554 0.183 0.000 2.916 236 T HA 0.202 4.552 4.350 -0.001 0.000 0.303 236 T C 0.130 174.702 174.700 -0.213 0.000 1.025 236 T CA -0.098 61.972 62.100 -0.050 0.000 1.142 236 T CB 0.039 68.841 68.868 -0.110 0.000 0.947 236 T HN 0.036 nan 8.240 nan 0.000 0.544 237 V N 4.331 123.851 119.914 -0.656 0.000 2.483 237 V HA 0.590 4.710 4.120 -0.001 0.000 0.295 237 V C -0.626 174.991 176.094 -0.795 0.000 1.035 237 V CA -0.743 61.097 62.300 -0.766 0.000 0.896 237 V CB 0.862 31.734 31.823 -1.586 0.000 0.986 237 V HN 0.699 nan 8.190 nan 0.000 0.447 238 F N 0.525 120.291 119.950 -0.306 0.000 2.561 238 F HA 0.522 5.049 4.527 -0.000 0.000 0.321 238 F C 0.708 176.428 175.800 -0.134 0.000 1.065 238 F CA -0.852 57.038 58.000 -0.185 0.000 0.934 238 F CB 1.679 40.608 39.000 -0.118 0.000 1.215 238 F HN 0.295 nan 8.300 nan 0.000 0.471 239 T N 1.703 116.310 114.554 0.090 0.000 2.870 239 T HA 0.143 4.493 4.350 -0.001 0.000 0.300 239 T C 0.237 175.005 174.700 0.112 0.000 0.989 239 T CA -0.340 61.791 62.100 0.051 0.000 1.139 239 T CB 0.157 68.986 68.868 -0.065 0.000 0.920 239 T HN 0.461 nan 8.240 nan 0.000 0.537 240 R N 3.900 124.484 120.500 0.140 0.000 2.309 240 R HA 0.195 4.534 4.340 -0.001 0.000 0.331 240 R C 1.051 177.465 176.300 0.190 0.000 1.116 240 R CA -0.265 55.906 56.100 0.117 0.000 0.970 240 R CB -0.212 30.118 30.300 0.050 0.000 1.024 240 R HN 0.522 nan 8.270 nan 0.000 0.472 241 V N 2.945 122.937 119.914 0.131 0.000 2.380 241 V HA -0.316 3.804 4.120 -0.001 0.000 0.251 241 V C 2.209 178.376 176.094 0.121 0.000 1.063 241 V CA 2.333 64.719 62.300 0.143 0.000 1.055 241 V CB -0.539 31.300 31.823 0.027 0.000 0.657 241 V HN 0.933 nan 8.190 nan 0.000 0.455 242 S N 0.783 116.491 115.700 0.014 0.000 2.500 242 S HA -0.036 4.434 4.470 -0.001 0.000 0.239 242 S C 1.763 176.342 174.600 -0.035 0.000 0.989 242 S CA 1.099 59.283 58.200 -0.026 0.000 0.951 242 S CB -0.338 62.831 63.200 -0.051 0.000 0.759 242 S HN 0.615 nan 8.310 nan 0.000 0.523 243 A N -0.360 122.416 122.820 -0.072 0.000 2.218 243 A HA 0.396 4.716 4.320 -0.001 0.000 0.209 243 A C 0.939 178.247 177.584 -0.461 0.000 1.168 243 A CA 0.031 51.889 52.037 -0.298 0.000 0.804 243 A CB -0.347 18.376 19.000 -0.462 0.000 0.834 243 A HN 0.636 nan 8.150 nan 0.000 0.482 244 Y N -1.058 119.275 120.300 0.055 0.000 2.641 244 Y HA 0.252 4.802 4.550 -0.001 0.000 0.248 244 Y C 1.534 177.545 175.900 0.185 0.000 1.170 244 Y CA -0.897 57.297 58.100 0.157 0.000 1.201 244 Y CB 0.278 38.849 38.460 0.185 0.000 1.232 244 Y HN 0.126 nan 8.280 nan 0.000 0.537 245 I N -0.429 120.248 120.570 0.178 0.000 2.151 245 I HA -0.309 3.861 4.170 -0.001 0.000 0.243 245 I C 2.093 178.266 176.117 0.092 0.000 1.080 245 I CA 1.451 62.813 61.300 0.104 0.000 1.339 245 I CB -1.250 36.770 38.000 0.035 0.000 1.039 245 I HN 0.143 nan 8.210 nan 0.000 0.409 246 S N -0.181 115.580 115.700 0.103 0.000 2.356 246 S HA -0.237 4.233 4.470 -0.001 0.000 0.223 246 S C 1.684 176.355 174.600 0.120 0.000 1.032 246 S CA 1.448 59.697 58.200 0.083 0.000 1.005 246 S CB -0.541 62.709 63.200 0.083 0.000 0.867 246 S HN 0.609 nan 8.310 nan 0.000 0.449 247 W N 2.397 123.728 121.300 0.053 0.000 2.354 247 W HA -0.065 4.595 4.660 -0.000 0.000 0.315 247 W C 1.744 178.264 176.519 0.002 0.000 1.206 247 W CA 1.022 58.404 57.345 0.061 0.000 1.290 247 W CB -0.624 28.962 29.460 0.209 0.000 1.152 247 W HN 0.180 nan 8.180 nan 0.000 0.489 248 I N 1.142 121.702 120.570 -0.017 0.000 2.151 248 I HA -0.430 3.740 4.170 -0.001 0.000 0.243 248 I C 2.239 178.124 176.117 -0.387 0.000 1.080 248 I CA 1.789 62.903 61.300 -0.310 0.000 1.339 248 I CB -0.891 37.076 38.000 -0.055 0.000 1.039 248 I HN 0.088 nan 8.210 nan 0.000 0.409 249 N N 1.045 119.613 118.700 -0.220 0.000 2.166 249 N HA -0.160 4.580 4.740 -0.001 0.000 0.186 249 N C 1.541 176.892 175.510 -0.264 0.000 1.019 249 N CA 1.239 54.158 53.050 -0.219 0.000 0.856 249 N CB -0.594 37.821 38.487 -0.119 0.000 0.993 249 N HN 0.405 nan 8.380 nan 0.000 0.426 250 N N 0.645 119.191 118.700 -0.257 0.000 2.244 250 N HA -0.061 4.679 4.740 -0.001 0.000 0.183 250 N C 1.838 177.140 175.510 -0.347 0.000 1.016 250 N CA 0.439 53.343 53.050 -0.243 0.000 0.866 250 N CB -0.225 38.160 38.487 -0.171 0.000 0.980 250 N HN 0.070 nan 8.380 nan 0.000 0.430 251 V N 1.486 121.065 119.914 -0.558 0.000 2.346 251 V HA -0.063 4.056 4.120 -0.001 0.000 0.244 251 V C 2.224 177.932 176.094 -0.643 0.000 1.037 251 V CA 0.957 62.884 62.300 -0.621 0.000 1.029 251 V CB -0.269 31.000 31.823 -0.924 0.000 0.663 251 V HN 0.179 nan 8.190 nan 0.000 0.454 252 I N 0.770 120.846 120.570 -0.823 0.000 2.361 252 I HA -0.154 4.016 4.170 -0.001 0.000 0.251 252 I C 2.098 177.956 176.117 -0.431 0.000 1.133 252 I CA 1.430 62.166 61.300 -0.939 0.000 1.413 252 I CB -0.375 37.087 38.000 -0.898 0.000 1.073 252 I HN 0.286 nan 8.210 nan 0.000 0.424 253 A N -0.946 121.689 122.820 -0.309 0.000 2.411 253 A HA 0.180 4.499 4.320 -0.001 0.000 0.251 253 A C 1.765 179.275 177.584 -0.122 0.000 1.317 253 A CA 0.673 52.609 52.037 -0.170 0.000 0.904 253 A CB -0.094 18.820 19.000 -0.143 0.000 0.993 253 A HN 0.316 nan 8.150 nan 0.000 0.504 254 S N -1.187 114.435 115.700 -0.129 0.000 2.612 254 S HA 0.184 4.654 4.470 -0.001 0.000 0.278 254 S C 0.317 174.913 174.600 -0.007 0.000 1.082 254 S CA -0.295 57.862 58.200 -0.071 0.000 1.185 254 S CB 0.021 63.163 63.200 -0.097 0.000 1.077 254 S HN 0.532 nan 8.310 nan 0.000 0.585 255 N N 0.000 118.721 118.700 0.035 0.000 1.763 255 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 255 N CA 0.000 53.172 53.050 0.204 0.000 0.885 255 N CB 0.000 38.696 38.487 0.349 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667