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 1ele_1_E 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 0.000 176.122 176.094 0.047 0.000 1.182 16 V CA 0.000 62.326 62.300 0.044 0.000 1.235 16 V CB 0.000 31.838 31.823 0.025 0.000 1.184 17 V N 3.196 123.138 119.914 0.048 0.000 2.607 17 V HA 0.652 4.772 4.120 -0.000 0.000 0.289 17 V C 1.430 177.551 176.094 0.046 0.000 1.053 17 V CA 0.968 63.295 62.300 0.045 0.000 0.996 17 V CB 1.251 33.099 31.823 0.042 0.000 0.995 17 V HN 1.649 nan 8.190 nan 0.000 0.476 18 G N 3.229 112.056 108.800 0.045 0.000 2.225 18 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.267 18 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.267 18 G C 0.475 175.412 174.900 0.061 0.000 1.024 18 G CA 0.256 45.386 45.100 0.050 0.000 0.784 18 G HN 1.343 nan 8.290 nan 0.000 0.507 19 G N -1.326 107.509 108.800 0.059 0.000 2.557 19 G HA2 0.900 4.860 3.960 -0.000 0.000 0.302 19 G HA3 0.900 4.860 3.960 -0.000 0.000 0.302 19 G C 0.166 175.107 174.900 0.068 0.000 1.311 19 G CA 0.529 45.672 45.100 0.071 0.000 1.030 19 G HN 1.366 nan 8.290 nan 0.000 0.509 20 T N -2.761 111.841 114.554 0.080 0.000 2.916 20 T HA 0.565 4.915 4.350 -0.000 0.000 0.292 20 T C -0.394 174.345 174.700 0.064 0.000 1.064 20 T CA -0.697 61.445 62.100 0.070 0.000 1.011 20 T CB 2.224 71.140 68.868 0.081 0.000 1.152 20 T HN 0.573 nan 8.240 nan 0.000 0.510 21 E N 0.290 120.525 120.200 0.058 0.000 2.398 21 E HA 0.480 4.830 4.350 -0.000 0.000 0.263 21 E C -0.142 176.514 176.600 0.094 0.000 1.046 21 E CA -0.689 55.749 56.400 0.063 0.000 0.908 21 E CB 0.680 30.424 29.700 0.074 0.000 0.963 21 E HN 0.883 nan 8.360 nan 0.000 0.431 22 A N 3.580 126.477 122.820 0.128 0.000 2.293 22 A HA 0.252 4.571 4.320 -0.000 0.000 0.302 22 A C -0.311 177.357 177.584 0.139 0.000 1.119 22 A CA -0.575 51.553 52.037 0.153 0.000 0.823 22 A CB 1.030 20.167 19.000 0.229 0.000 1.097 22 A HN 0.716 nan 8.150 nan 0.000 0.491 23 Q N -0.085 119.712 119.800 -0.006 0.000 2.474 23 Q HA 0.148 4.488 4.340 -0.000 0.000 0.256 23 Q C 1.303 177.216 176.000 -0.146 0.000 1.048 23 Q CA 0.470 56.216 55.803 -0.095 0.000 0.922 23 Q CB 0.479 29.121 28.738 -0.161 0.000 1.288 23 Q HN 0.709 nan 8.270 nan 0.000 0.484 24 R N 1.020 121.361 120.500 -0.264 0.000 2.091 24 R HA -0.140 4.199 4.340 -0.000 0.000 0.238 24 R C 0.750 177.023 176.300 -0.045 0.000 1.136 24 R CA 1.594 57.503 56.100 -0.318 0.000 0.959 24 R CB -0.193 29.973 30.300 -0.223 0.000 0.856 24 R HN 0.667 nan 8.270 nan 0.000 0.437 25 N N -0.478 118.182 118.700 -0.068 0.000 2.273 25 N HA 0.045 4.785 4.740 -0.000 0.000 0.231 25 N C 0.655 176.052 175.510 -0.189 0.000 1.134 25 N CA 0.039 53.037 53.050 -0.086 0.000 0.856 25 N CB 0.751 39.103 38.487 -0.226 0.000 1.068 25 N HN -0.132 nan 8.380 nan 0.000 0.510 26 S N -0.447 115.101 115.700 -0.254 0.000 2.368 26 S HA 0.028 4.497 4.470 -0.000 0.000 0.224 26 S C -0.466 173.670 174.600 -0.772 0.000 1.029 26 S CA 0.820 58.661 58.200 -0.599 0.000 0.988 26 S CB -0.088 62.687 63.200 -0.708 0.000 0.838 26 S HN 0.611 nan 8.310 nan 0.000 0.462 27 W N 1.428 122.640 121.300 -0.147 0.000 2.104 27 W HA 0.385 5.045 4.660 -0.000 0.000 0.291 27 W C -2.347 174.156 176.519 -0.026 0.000 0.936 27 W CA -1.306 55.941 57.345 -0.163 0.000 1.856 27 W CB 0.950 30.272 29.460 -0.230 0.000 2.036 27 W HN 0.098 nan 8.180 nan 0.000 0.393 28 P HA -0.050 nan 4.420 nan 0.000 0.249 28 P C 1.159 178.556 177.300 0.162 0.000 1.229 28 P CA 0.865 64.047 63.100 0.138 0.000 0.788 28 P CB 0.432 32.165 31.700 0.054 0.000 1.072 29 S N -2.149 113.673 115.700 0.203 0.000 2.540 29 S HA 0.095 4.565 4.470 -0.000 0.000 0.218 29 S C 0.886 175.608 174.600 0.204 0.000 0.977 29 S CA -0.369 57.943 58.200 0.188 0.000 0.918 29 S CB -0.491 62.824 63.200 0.190 0.000 0.806 29 S HN -0.013 nan 8.310 nan 0.000 0.496 30 Q N 2.068 122.010 119.800 0.237 0.000 2.313 30 Q HA 0.525 4.865 4.340 -0.000 0.000 0.266 30 Q C -0.345 175.808 176.000 0.255 0.000 0.989 30 Q CA -0.188 55.748 55.803 0.222 0.000 0.890 30 Q CB 0.426 29.271 28.738 0.177 0.000 1.200 30 Q HN 0.663 nan 8.270 nan 0.000 0.396 31 I N -0.596 120.132 120.570 0.263 0.000 3.108 31 I HA 0.711 4.881 4.170 -0.000 0.000 0.312 31 I C -0.722 175.607 176.117 0.354 0.000 1.095 31 I CA -0.823 60.632 61.300 0.258 0.000 1.000 31 I CB 2.457 40.541 38.000 0.141 0.000 1.229 31 I HN 0.420 nan 8.210 nan 0.000 0.454 32 S N 2.726 118.554 115.700 0.214 0.000 2.456 32 S HA 0.659 5.129 4.470 -0.000 0.000 0.316 32 S C -1.016 173.660 174.600 0.128 0.000 1.089 32 S CA -0.538 57.777 58.200 0.192 0.000 1.101 32 S CB 0.733 63.858 63.200 -0.125 0.000 0.995 32 S HN 0.679 nan 8.310 nan 0.000 0.468 33 L N 6.232 127.525 121.223 0.117 0.000 2.255 33 L HA 0.519 4.859 4.340 -0.000 0.000 0.289 33 L C -0.513 176.429 176.870 0.120 0.000 1.046 33 L CA 0.374 55.263 54.840 0.081 0.000 0.816 33 L CB 0.869 42.931 42.059 0.004 0.000 1.197 33 L HN 0.695 nan 8.230 nan 0.000 0.427 34 Q N 4.608 124.548 119.800 0.233 0.000 2.345 34 Q HA 0.475 4.814 4.340 -0.000 0.000 0.268 34 Q C -1.499 174.820 176.000 0.531 0.000 1.054 34 Q CA -0.771 55.210 55.803 0.297 0.000 0.835 34 Q CB 2.382 31.239 28.738 0.198 0.000 1.339 34 Q HN 0.657 nan 8.270 nan 0.000 0.447 35 Y N -1.766 118.730 120.300 0.327 0.000 2.621 35 Y HA 0.636 5.185 4.550 -0.000 0.000 0.334 35 Y C -0.560 175.342 175.900 0.003 0.000 1.074 35 Y CA -1.498 56.667 58.100 0.109 0.000 1.149 35 Y CB 1.148 39.455 38.460 -0.255 0.000 1.302 35 Y HN 0.406 nan 8.280 nan 0.000 0.501 36 R N 1.241 121.590 120.500 -0.252 0.000 2.308 36 R HA 0.477 4.817 4.340 -0.000 0.000 0.305 36 R C -1.099 174.984 176.300 -0.361 0.000 1.053 36 R CA -0.276 55.373 56.100 -0.753 0.000 0.957 36 R CB 1.008 30.703 30.300 -1.008 0.000 1.022 36 R HN 0.846 nan 8.270 nan 0.000 0.461 37 S N 2.060 117.488 115.700 -0.453 0.000 2.667 37 S HA 0.423 4.893 4.470 -0.000 0.000 0.304 37 S C 0.296 174.739 174.600 -0.261 0.000 1.135 37 S CA 0.184 58.234 58.200 -0.250 0.000 1.125 37 S CB 1.524 64.597 63.200 -0.210 0.000 0.996 37 S HN 1.016 nan 8.310 nan 0.000 0.474 38 G N 3.709 112.385 108.800 -0.207 0.000 2.565 38 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.295 38 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.295 38 G C 1.039 175.798 174.900 -0.234 0.000 1.165 38 G CA 0.600 45.595 45.100 -0.175 0.000 0.977 38 G HN 0.651 nan 8.290 nan 0.000 0.546 39 S N 0.624 116.207 115.700 -0.195 0.000 2.492 39 S HA 0.376 4.845 4.470 -0.000 0.000 0.218 39 S C 1.444 175.895 174.600 -0.249 0.000 1.016 39 S CA 1.083 59.169 58.200 -0.190 0.000 0.916 39 S CB 0.004 63.149 63.200 -0.093 0.000 0.791 39 S HN 1.491 nan 8.310 nan 0.000 0.513 40 S N 0.147 115.697 115.700 -0.249 0.000 2.681 40 S HA 0.554 5.024 4.470 -0.000 0.000 0.270 40 S C -1.040 173.301 174.600 -0.431 0.000 1.209 40 S CA -0.679 57.409 58.200 -0.187 0.000 0.988 40 S CB 0.370 63.512 63.200 -0.097 0.000 1.006 40 S HN 0.408 nan 8.310 nan 0.000 0.558 41 W N -0.319 120.887 121.300 -0.157 0.000 2.739 41 W HA 0.681 5.341 4.660 -0.000 0.000 0.331 41 W C -0.288 176.079 176.519 -0.253 0.000 1.049 41 W CA -0.679 56.542 57.345 -0.207 0.000 1.234 41 W CB 1.901 31.276 29.460 -0.141 0.000 1.404 41 W HN 0.959 nan 8.180 nan 0.000 0.477 42 A N 1.909 124.588 122.820 -0.235 0.000 2.330 42 A HA 0.487 4.807 4.320 -0.000 0.000 0.327 42 A C -1.212 176.284 177.584 -0.147 0.000 1.155 42 A CA -0.801 51.079 52.037 -0.261 0.000 0.803 42 A CB 0.439 19.172 19.000 -0.446 0.000 1.208 42 A HN 0.739 nan 8.150 nan 0.000 0.477 43 H N 1.256 120.285 119.070 -0.069 0.000 2.929 43 H HA 0.293 4.848 4.556 -0.000 0.000 0.317 43 H C 1.010 176.428 175.328 0.150 0.000 1.031 43 H CA 1.613 57.670 56.048 0.015 0.000 1.466 43 H CB 1.086 30.804 29.762 -0.073 0.000 1.482 43 H HN 0.580 nan 8.280 nan 0.000 0.561 44 T N 3.025 117.483 114.554 -0.159 0.000 3.000 44 T HA 0.237 4.587 4.350 -0.000 0.000 0.248 44 T C -0.161 174.409 174.700 -0.217 0.000 1.034 44 T CA 0.565 62.667 62.100 0.004 0.000 1.060 44 T CB 0.121 69.215 68.868 0.376 0.000 0.983 44 T HN 0.616 nan 8.240 nan 0.000 0.482 45 c N -0.557 117.762 118.600 -0.468 0.000 3.321 45 c HA 0.756 5.326 4.570 -0.000 0.000 0.329 45 c C 0.747 174.818 174.090 -0.033 0.000 1.394 45 c CA -1.028 55.187 56.329 -0.191 0.000 1.291 45 c CB 1.186 43.629 42.510 -0.112 0.000 1.606 45 c HN 0.528 nan 8.230 nan 0.000 0.463 46 G N -0.391 108.492 108.800 0.138 0.000 2.568 46 G HA2 0.815 4.775 3.960 -0.000 0.000 0.293 46 G HA3 0.815 4.775 3.960 -0.000 0.000 0.293 46 G C -0.305 174.654 174.900 0.099 0.000 1.347 46 G CA 0.152 45.391 45.100 0.231 0.000 1.039 46 G HN 1.548 nan 8.290 nan 0.000 0.523 47 G N -2.476 106.390 108.800 0.109 0.000 2.466 47 G HA2 0.505 4.465 3.960 -0.000 0.000 0.291 47 G HA3 0.505 4.465 3.960 -0.000 0.000 0.291 47 G C -1.354 173.595 174.900 0.080 0.000 1.460 47 G CA -0.422 44.713 45.100 0.058 0.000 0.791 47 G HN 0.692 nan 8.290 nan 0.000 0.505 48 T N 0.992 115.585 114.554 0.064 0.000 2.809 48 T HA 0.432 4.782 4.350 -0.000 0.000 0.284 48 T C -0.153 174.603 174.700 0.093 0.000 0.992 48 T CA -0.378 61.771 62.100 0.081 0.000 0.957 48 T CB 1.562 70.460 68.868 0.051 0.000 0.942 48 T HN 0.641 nan 8.240 nan 0.000 0.439 49 L N 5.747 127.034 121.223 0.107 0.000 2.597 49 L HA 0.223 4.563 4.340 -0.000 0.000 0.271 49 L C 1.031 177.964 176.870 0.106 0.000 1.157 49 L CA 0.493 55.397 54.840 0.106 0.000 0.928 49 L CB -0.270 41.849 42.059 0.100 0.000 1.216 49 L HN 0.766 nan 8.230 nan 0.000 0.481 50 I N 0.839 121.479 120.570 0.117 0.000 3.526 50 I HA 0.385 4.555 4.170 -0.000 0.000 0.294 50 I C 0.822 176.998 176.117 0.098 0.000 1.229 50 I CA -0.192 61.163 61.300 0.093 0.000 1.408 50 I CB 0.073 38.112 38.000 0.065 0.000 1.127 50 I HN 0.484 nan 8.210 nan 0.000 0.439 51 R N 0.622 121.216 120.500 0.157 0.000 2.888 51 R HA 0.395 4.735 4.340 -0.000 0.000 0.264 51 R C 0.279 176.672 176.300 0.155 0.000 1.045 51 R CA -0.537 55.665 56.100 0.171 0.000 0.962 51 R CB 1.212 31.689 30.300 0.295 0.000 1.210 51 R HN 0.028 nan 8.270 nan 0.000 0.479 52 Q N 0.199 120.069 119.800 0.116 0.000 2.437 52 Q HA -0.062 4.277 4.340 -0.000 0.000 0.210 52 Q C -0.004 176.024 176.000 0.047 0.000 0.972 52 Q CA 1.528 57.375 55.803 0.073 0.000 0.903 52 Q CB -0.002 28.766 28.738 0.051 0.000 0.967 52 Q HN 0.606 nan 8.270 nan 0.000 0.486 53 N N -2.240 116.496 118.700 0.060 0.000 2.299 53 N HA 0.145 4.885 4.740 -0.000 0.000 0.246 53 N C -1.166 174.193 175.510 -0.252 0.000 1.254 53 N CA -0.449 52.543 53.050 -0.096 0.000 0.879 53 N CB 0.559 38.961 38.487 -0.142 0.000 1.214 53 N HN -0.003 nan 8.380 nan 0.000 0.510 54 W N 0.825 122.122 121.300 -0.006 0.000 3.129 54 W HA 0.572 5.231 4.660 -0.000 0.000 0.333 54 W C -1.144 175.373 176.519 -0.003 0.000 1.141 54 W CA -0.709 56.629 57.345 -0.012 0.000 1.224 54 W CB 1.815 31.259 29.460 -0.026 0.000 1.393 54 W HN -0.309 nan 8.180 nan 0.000 0.499 55 V N 4.299 124.358 119.914 0.243 0.000 2.540 55 V HA 0.433 4.553 4.120 -0.000 0.000 0.302 55 V C -0.191 175.991 176.094 0.146 0.000 1.035 55 V CA -1.148 61.239 62.300 0.146 0.000 0.873 55 V CB 1.819 33.685 31.823 0.071 0.000 0.992 55 V HN 0.621 nan 8.190 nan 0.000 0.428 56 M N 4.147 123.809 119.600 0.104 0.000 2.188 56 M HA 0.592 5.072 4.480 -0.000 0.000 0.357 56 M C -0.275 176.037 176.300 0.020 0.000 1.204 56 M CA 0.563 55.908 55.300 0.075 0.000 1.095 56 M CB 1.254 33.892 32.600 0.064 0.000 1.604 56 M HN 0.843 nan 8.290 nan 0.000 0.464 57 T N 2.787 117.326 114.554 -0.026 0.000 2.681 57 T HA 0.789 5.139 4.350 -0.000 0.000 0.296 57 T C -1.468 173.127 174.700 -0.174 0.000 1.157 57 T CA -0.470 61.573 62.100 -0.094 0.000 1.025 57 T CB 1.405 70.200 68.868 -0.122 0.000 1.441 57 T HN 0.824 nan 8.240 nan 0.000 0.504 58 A N 0.536 123.190 122.820 -0.276 0.000 2.316 58 A HA 0.721 5.041 4.320 -0.000 0.000 0.284 58 A C 1.497 178.779 177.584 -0.503 0.000 1.115 58 A CA 0.267 52.059 52.037 -0.407 0.000 0.812 58 A CB 0.195 18.884 19.000 -0.519 0.000 1.064 58 A HN 1.187 nan 8.150 nan 0.000 0.489 59 A N 0.850 123.281 122.820 -0.649 0.000 1.969 59 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 59 A C 1.774 178.954 177.584 -0.672 0.000 1.169 59 A CA 1.708 53.301 52.037 -0.740 0.000 0.635 59 A CB -1.035 17.234 19.000 -1.217 0.000 0.810 59 A HN 1.087 nan 8.150 nan 0.000 0.445 60 H N -1.807 116.844 119.070 -0.698 0.000 2.543 60 H HA -0.081 4.475 4.556 -0.000 0.000 0.286 60 H C 1.711 176.996 175.328 -0.071 0.000 1.037 60 H CA 1.337 57.278 56.048 -0.179 0.000 1.250 60 H CB -0.676 29.083 29.762 -0.006 0.000 1.373 60 H HN 0.424 nan 8.280 nan 0.000 0.580 61 c N 1.440 119.804 118.600 -0.394 0.000 2.448 61 c HA 0.021 4.590 4.570 -0.000 0.000 0.280 61 c C 2.166 176.149 174.090 -0.179 0.000 1.398 61 c CA 0.686 56.857 56.329 -0.263 0.000 1.774 61 c CB -0.508 41.790 42.510 -0.353 0.000 1.888 61 c HN 0.665 nan 8.230 nan 0.000 0.519 62 V N -3.174 116.620 119.914 -0.200 0.000 2.854 62 V HA 0.347 4.467 4.120 -0.000 0.000 0.366 62 V C 0.489 176.627 176.094 0.073 0.000 1.322 62 V CA 0.298 62.502 62.300 -0.159 0.000 1.243 62 V CB -0.471 31.128 31.823 -0.374 0.000 1.337 62 V HN 0.117 nan 8.190 nan 0.000 0.585 63 D N 1.235 121.714 120.400 0.132 0.000 2.194 63 D HA 0.063 4.703 4.640 -0.000 0.000 0.204 63 D C 1.260 177.660 176.300 0.167 0.000 0.964 63 D CA 0.775 54.891 54.000 0.193 0.000 0.846 63 D CB 0.305 41.261 40.800 0.260 0.000 0.962 63 D HN 0.458 nan 8.370 nan 0.000 0.490 64 R N 1.089 121.685 120.500 0.160 0.000 2.459 64 R HA 0.159 4.499 4.340 -0.000 0.000 0.281 64 R C -0.189 176.192 176.300 0.134 0.000 1.050 64 R CA -0.213 55.946 56.100 0.100 0.000 1.055 64 R CB 0.721 31.027 30.300 0.010 0.000 1.045 64 R HN -0.029 nan 8.270 nan 0.000 0.495 65 E N 4.051 124.292 120.200 0.068 0.000 1.972 65 E HA 0.090 4.440 4.350 -0.000 0.000 0.292 65 E C -0.466 176.116 176.600 -0.031 0.000 1.193 65 E CA -0.003 56.437 56.400 0.067 0.000 1.228 65 E CB 0.169 29.900 29.700 0.051 0.000 1.167 65 E HN 0.252 nan 8.360 nan 0.000 0.479 66 L N 0.429 121.568 121.223 -0.140 0.000 2.358 66 L HA 0.361 4.701 4.340 -0.000 0.000 0.268 66 L C 0.637 177.233 176.870 -0.456 0.000 1.032 66 L CA -0.864 53.711 54.840 -0.442 0.000 0.805 66 L CB 1.438 42.967 42.059 -0.884 0.000 1.253 66 L HN 0.059 nan 8.230 nan 0.000 0.452 67 T N 1.357 115.704 114.554 -0.345 0.000 2.729 67 T HA 0.452 4.802 4.350 -0.000 0.000 0.296 67 T C -0.549 174.092 174.700 -0.098 0.000 0.928 67 T CA 0.010 62.033 62.100 -0.127 0.000 1.045 67 T CB -0.151 68.683 68.868 -0.057 0.000 0.902 67 T HN 0.092 nan 8.240 nan 0.000 0.500 68 F N 2.579 122.694 119.950 0.275 0.000 2.523 68 F HA 0.727 5.254 4.527 -0.000 0.000 0.329 68 F C 0.757 176.698 175.800 0.235 0.000 1.061 68 F CA -1.221 56.956 58.000 0.295 0.000 0.967 68 F CB 1.586 40.683 39.000 0.161 0.000 1.218 68 F HN 0.448 nan 8.300 nan 0.000 0.480 69 R N -0.263 120.445 120.500 0.346 0.000 2.799 69 R HA 0.894 5.234 4.340 -0.000 0.000 0.270 69 R C -2.494 173.826 176.300 0.033 0.000 1.010 69 R CA -0.926 55.185 56.100 0.019 0.000 0.916 69 R CB 1.752 31.766 30.300 -0.477 0.000 1.228 69 R HN 0.451 nan 8.270 nan 0.000 0.469 70 V N 1.674 121.575 119.914 -0.020 0.000 2.604 70 V HA 0.501 4.620 4.120 -0.000 0.000 0.305 70 V C -0.891 175.177 176.094 -0.042 0.000 1.043 70 V CA -0.701 61.595 62.300 -0.007 0.000 0.888 70 V CB 2.130 33.953 31.823 -0.001 0.000 0.995 70 V HN 0.578 nan 8.190 nan 0.000 0.429 71 V N 5.717 125.601 119.914 -0.050 0.000 2.444 71 V HA 0.544 4.663 4.120 -0.000 0.000 0.294 71 V C -0.267 175.769 176.094 -0.097 0.000 1.022 71 V CA -0.654 61.552 62.300 -0.156 0.000 0.850 71 V CB 1.805 33.510 31.823 -0.197 0.000 0.992 71 V HN 0.714 nan 8.190 nan 0.000 0.426 72 V N 1.554 121.397 119.914 -0.119 0.000 2.667 72 V HA 1.004 5.124 4.120 -0.000 0.000 0.308 72 V C 0.921 176.994 176.094 -0.035 0.000 1.048 72 V CA 0.137 62.425 62.300 -0.018 0.000 0.928 72 V CB 1.050 32.876 31.823 0.005 0.000 1.004 72 V HN 1.503 nan 8.190 nan 0.000 0.444 73 G N 1.721 110.562 108.800 0.067 0.000 2.136 73 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.242 73 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.242 73 G C -0.035 174.900 174.900 0.059 0.000 0.989 73 G CA 0.482 45.625 45.100 0.072 0.000 0.682 73 G HN 1.348 nan 8.290 nan 0.000 0.522 74 E N -0.676 119.605 120.200 0.135 0.000 2.301 74 E HA 0.658 5.008 4.350 -0.000 0.000 0.275 74 E C 0.782 177.666 176.600 0.473 0.000 1.030 74 E CA -0.442 56.068 56.400 0.183 0.000 0.852 74 E CB 0.802 30.523 29.700 0.034 0.000 1.060 74 E HN 0.429 nan 8.360 nan 0.000 0.401 75 H N 2.554 121.809 119.070 0.309 0.000 1.955 75 H HA 0.308 4.864 4.556 -0.000 0.000 0.196 75 H C -0.564 175.012 175.328 0.413 0.000 0.891 75 H CA 0.029 56.295 56.048 0.365 0.000 1.001 75 H CB 0.406 30.272 29.762 0.174 0.000 1.195 75 H HN 0.421 nan 8.280 nan 0.000 0.384 76 N N 1.604 120.392 118.700 0.147 0.000 2.469 76 N HA 0.092 4.832 4.740 -0.000 0.000 0.253 76 N C 0.719 176.231 175.510 0.003 0.000 0.970 76 N CA -0.045 53.037 53.050 0.053 0.000 0.940 76 N CB 1.084 39.612 38.487 0.070 0.000 1.128 76 N HN 0.415 nan 8.380 nan 0.000 0.503 77 L N 3.270 124.429 121.223 -0.106 0.000 2.079 77 L HA -0.151 4.188 4.340 -0.000 0.000 0.210 77 L C 0.892 177.702 176.870 -0.100 0.000 1.081 77 L CA 1.326 56.023 54.840 -0.237 0.000 0.752 77 L CB -0.174 41.646 42.059 -0.398 0.000 0.896 77 L HN 0.542 nan 8.230 nan 0.000 0.433 78 N N -0.884 117.788 118.700 -0.046 0.000 2.268 78 N HA 0.038 4.778 4.740 -0.000 0.000 0.204 78 N C -0.086 175.427 175.510 0.005 0.000 1.124 78 N CA -0.043 52.998 53.050 -0.016 0.000 0.838 78 N CB 0.436 38.919 38.487 -0.006 0.000 0.994 78 N HN 0.250 nan 8.380 nan 0.000 0.489 79 Q N 0.767 120.576 119.800 0.015 0.000 2.327 79 Q HA 0.155 4.494 4.340 -0.000 0.000 0.265 79 Q C -1.710 174.311 176.000 0.036 0.000 0.993 79 Q CA -0.774 55.045 55.803 0.027 0.000 0.885 79 Q CB 1.094 29.852 28.738 0.033 0.000 1.379 79 Q HN 0.107 nan 8.270 nan 0.000 0.408 80 N N 2.303 121.025 118.700 0.037 0.000 2.454 80 N HA -0.009 4.730 4.740 -0.000 0.000 0.260 80 N C -0.194 175.329 175.510 0.021 0.000 1.218 80 N CA 0.916 53.989 53.050 0.038 0.000 0.904 80 N CB 0.605 39.114 38.487 0.037 0.000 1.065 80 N HN 0.630 nan 8.380 nan 0.000 0.462 81 N N 2.032 120.734 118.700 0.003 0.000 2.392 81 N HA 0.184 4.923 4.740 -0.000 0.000 0.177 81 N C 0.929 176.391 175.510 -0.081 0.000 1.066 81 N CA 0.497 53.535 53.050 -0.021 0.000 0.895 81 N CB 0.432 38.914 38.487 -0.008 0.000 0.988 81 N HN 0.774 nan 8.380 nan 0.000 0.457 82 G N -0.087 108.666 108.800 -0.080 0.000 2.217 82 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.246 82 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.246 82 G C 1.063 175.864 174.900 -0.166 0.000 0.990 82 G CA 0.932 45.974 45.100 -0.097 0.000 0.627 82 G HN 0.456 nan 8.290 nan 0.000 0.522 83 T N -1.439 112.965 114.554 -0.250 0.000 3.023 83 T HA 0.473 4.823 4.350 -0.000 0.000 0.253 83 T C 0.515 175.080 174.700 -0.225 0.000 1.038 83 T CA 0.777 62.665 62.100 -0.354 0.000 0.962 83 T CB 0.616 69.073 68.868 -0.685 0.000 1.018 83 T HN 0.355 nan 8.240 nan 0.000 0.521 84 E N 2.099 122.171 120.200 -0.213 0.000 2.313 84 E HA 0.449 4.799 4.350 -0.000 0.000 0.276 84 E C -0.324 176.042 176.600 -0.390 0.000 1.031 84 E CA -0.125 56.061 56.400 -0.358 0.000 0.857 84 E CB 0.708 30.036 29.700 -0.620 0.000 1.040 84 E HN 0.500 nan 8.360 nan 0.000 0.408 85 Q N 1.750 121.318 119.800 -0.386 0.000 2.342 85 Q HA 0.460 4.800 4.340 -0.000 0.000 0.267 85 Q C -1.175 174.599 176.000 -0.377 0.000 1.038 85 Q CA -0.829 54.815 55.803 -0.266 0.000 0.832 85 Q CB 1.688 30.362 28.738 -0.107 0.000 1.323 85 Q HN 0.508 nan 8.270 nan 0.000 0.448 86 Y N 0.525 120.772 120.300 -0.087 0.000 2.326 86 Y HA 0.551 5.101 4.550 -0.000 0.000 0.331 86 Y C -0.451 175.373 175.900 -0.128 0.000 0.962 86 Y CA -0.843 57.172 58.100 -0.142 0.000 1.167 86 Y CB 1.819 40.164 38.460 -0.192 0.000 1.148 86 Y HN 0.375 nan 8.280 nan 0.000 0.463 87 V N 2.688 122.600 119.914 -0.003 0.000 2.925 87 V HA 0.905 5.024 4.120 -0.000 0.000 0.311 87 V C -0.005 176.067 176.094 -0.036 0.000 1.104 87 V CA -0.582 61.705 62.300 -0.021 0.000 0.954 87 V CB 1.927 33.734 31.823 -0.027 0.000 1.022 87 V HN 0.844 nan 8.190 nan 0.000 0.427 88 G N 3.447 112.233 108.800 -0.023 0.000 2.569 88 G HA2 0.470 4.429 3.960 -0.000 0.000 0.249 88 G HA3 0.470 4.429 3.960 -0.000 0.000 0.249 88 G C -0.561 174.340 174.900 0.002 0.000 1.216 88 G CA -0.353 44.749 45.100 0.004 0.000 0.845 88 G HN 0.961 nan 8.290 nan 0.000 0.568 89 V N 1.475 121.417 119.914 0.046 0.000 2.368 89 V HA 0.118 4.238 4.120 -0.000 0.000 0.266 89 V C 1.218 177.316 176.094 0.007 0.000 1.045 89 V CA -0.013 62.299 62.300 0.020 0.000 0.899 89 V CB 1.014 32.889 31.823 0.087 0.000 1.006 89 V HN 1.009 nan 8.190 nan 0.000 0.470 90 Q N 4.282 124.044 119.800 -0.063 0.000 2.212 90 Q HA 0.088 4.428 4.340 -0.000 0.000 0.199 90 Q C 0.810 176.775 176.000 -0.058 0.000 0.950 90 Q CA 1.096 56.861 55.803 -0.063 0.000 0.863 90 Q CB 0.408 29.080 28.738 -0.111 0.000 0.944 90 Q HN 0.679 nan 8.270 nan 0.000 0.465 91 K N 0.008 120.352 120.400 -0.093 0.000 2.550 91 K HA 0.378 4.698 4.320 -0.000 0.000 0.252 91 K C -1.808 174.781 176.600 -0.020 0.000 0.943 91 K CA -0.451 55.809 56.287 -0.046 0.000 0.806 91 K CB 1.333 33.791 32.500 -0.070 0.000 1.289 91 K HN 0.036 nan 8.250 nan 0.000 0.435 92 I N 3.827 124.420 120.570 0.038 0.000 2.354 92 I HA 0.323 4.492 4.170 -0.000 0.000 0.292 92 I C -0.758 175.429 176.117 0.117 0.000 0.989 92 I CA -1.101 60.235 61.300 0.059 0.000 1.188 92 I CB 1.996 40.017 38.000 0.035 0.000 1.342 92 I HN 0.244 nan 8.210 nan 0.000 0.457 93 V N 7.425 127.447 119.914 0.181 0.000 2.304 93 V HA 0.287 4.407 4.120 -0.000 0.000 0.278 93 V C -0.023 176.253 176.094 0.303 0.000 1.018 93 V CA -0.627 61.806 62.300 0.222 0.000 0.814 93 V CB 1.617 33.559 31.823 0.199 0.000 1.021 93 V HN 0.523 nan 8.190 nan 0.000 0.440 94 V N 3.515 123.578 119.914 0.248 0.000 2.973 94 V HA 0.576 4.695 4.120 -0.000 0.000 0.314 94 V C 0.226 176.472 176.094 0.253 0.000 1.066 94 V CA -0.576 61.854 62.300 0.217 0.000 1.021 94 V CB 1.485 33.372 31.823 0.107 0.000 1.076 94 V HN 0.906 nan 8.190 nan 0.000 0.462 95 H N 5.894 124.933 119.070 -0.051 0.000 3.107 95 H HA 0.235 4.790 4.556 -0.000 0.000 0.301 95 H C -1.491 173.809 175.328 -0.046 0.000 0.981 95 H CA -0.183 55.673 56.048 -0.320 0.000 1.443 95 H CB 1.267 30.735 29.762 -0.489 0.000 1.479 95 H HN 0.619 nan 8.280 nan 0.000 0.564 96 P HA -0.226 nan 4.420 nan 0.000 0.221 96 P C 0.276 177.710 177.300 0.223 0.000 1.145 96 P CA 1.339 64.463 63.100 0.040 0.000 0.795 96 P CB 0.252 31.898 31.700 -0.089 0.000 0.775 97 Y N -2.306 118.030 120.300 0.060 0.000 2.457 97 Y HA 0.134 4.684 4.550 -0.000 0.000 0.263 97 Y C 1.281 177.069 175.900 -0.187 0.000 1.164 97 Y CA -1.755 56.169 58.100 -0.293 0.000 1.274 97 Y CB -1.009 36.838 38.460 -1.023 0.000 1.097 97 Y HN 0.091 nan 8.280 nan 0.000 0.523 98 W N 2.730 124.072 121.300 0.070 0.000 2.216 98 W HA 0.133 4.792 4.660 -0.000 0.000 0.326 98 W C -0.648 175.914 176.519 0.072 0.000 1.319 98 W CA 0.189 57.596 57.345 0.102 0.000 1.213 98 W CB 0.469 29.983 29.460 0.089 0.000 1.171 98 W HN 0.075 nan 8.180 nan 0.000 0.557 99 N N 4.086 122.236 118.700 -0.916 0.000 2.491 99 N HA 0.045 4.785 4.740 -0.000 0.000 0.274 99 N C 0.695 175.376 175.510 -1.382 0.000 1.023 99 N CA -0.251 52.249 53.050 -0.918 0.000 0.902 99 N CB 1.365 39.587 38.487 -0.442 0.000 1.267 99 N HN 0.352 nan 8.380 nan 0.000 0.503 100 T N 1.527 115.446 114.554 -1.058 0.000 2.653 100 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 100 T C 0.609 175.115 174.700 -0.323 0.000 1.037 100 T CA 1.496 63.320 62.100 -0.461 0.000 1.159 100 T CB -0.168 68.649 68.868 -0.086 0.000 0.859 100 T HN 0.602 nan 8.240 nan 0.000 0.449 101 D N 0.775 120.998 120.400 -0.295 0.000 2.378 101 D HA 0.036 4.676 4.640 -0.000 0.000 0.227 101 D C 0.447 176.616 176.300 -0.219 0.000 1.012 101 D CA 0.658 54.538 54.000 -0.200 0.000 0.905 101 D CB -0.002 40.706 40.800 -0.153 0.000 0.895 101 D HN 0.362 nan 8.370 nan 0.000 0.532 102 D N -0.244 119.961 120.400 -0.325 0.000 2.668 102 D HA 0.005 4.644 4.640 -0.000 0.000 0.247 102 D C 1.345 177.470 176.300 -0.292 0.000 1.268 102 D CA -0.239 53.601 54.000 -0.267 0.000 0.842 102 D CB 0.609 41.284 40.800 -0.209 0.000 1.399 102 D HN -0.192 nan 8.370 nan 0.000 0.530 103 V N 0.750 120.538 119.914 -0.209 0.000 2.380 103 V HA -0.171 3.949 4.120 -0.000 0.000 0.251 103 V C 2.361 178.395 176.094 -0.101 0.000 1.063 103 V CA 1.876 64.179 62.300 0.005 0.000 1.055 103 V CB -1.169 30.590 31.823 -0.106 0.000 0.657 103 V HN 0.440 nan 8.190 nan 0.000 0.455 104 A N 0.288 122.946 122.820 -0.271 0.000 2.216 104 A HA 0.281 4.600 4.320 -0.000 0.000 0.214 104 A C 2.296 179.844 177.584 -0.059 0.000 1.160 104 A CA 1.404 53.315 52.037 -0.210 0.000 0.725 104 A CB -0.640 18.232 19.000 -0.214 0.000 0.784 104 A HN 0.787 nan 8.150 nan 0.000 0.472 105 A N -1.279 121.516 122.820 -0.042 0.000 2.066 105 A HA 0.430 4.750 4.320 -0.000 0.000 0.218 105 A C 1.659 179.243 177.584 0.000 0.000 1.157 105 A CA 1.551 53.595 52.037 0.011 0.000 0.670 105 A CB -0.792 18.233 19.000 0.042 0.000 0.804 105 A HN 2.022 nan 8.150 nan 0.000 0.453 106 G N -2.486 106.336 108.800 0.037 0.000 2.482 106 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.214 106 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.214 106 G C 0.195 175.115 174.900 0.033 0.000 1.271 106 G CA 0.030 45.092 45.100 -0.063 0.000 0.944 106 G HN 1.064 nan 8.290 nan 0.000 0.568 107 Y N -1.180 119.160 120.300 0.067 0.000 4.604 107 Y HA -0.169 4.381 4.550 -0.000 0.000 0.230 107 Y C 0.942 176.737 175.900 -0.176 0.000 1.066 107 Y CA 1.108 59.100 58.100 -0.179 0.000 1.990 107 Y CB -1.753 36.638 38.460 -0.116 0.000 1.619 107 Y HN 0.740 nan 8.280 nan 0.000 0.649 108 D N 1.613 121.960 120.400 -0.088 0.000 2.498 108 D HA 0.452 5.092 4.640 -0.000 0.000 0.229 108 D C -0.096 175.929 176.300 -0.458 0.000 1.188 108 D CA 0.467 54.222 54.000 -0.408 0.000 1.028 108 D CB -0.401 40.262 40.800 -0.229 0.000 1.087 108 D HN 0.446 nan 8.370 nan 0.000 0.510 109 I N 1.011 121.292 120.570 -0.482 0.000 2.775 109 I HA 0.619 4.789 4.170 -0.000 0.000 0.295 109 I C -1.904 174.070 176.117 -0.237 0.000 1.287 109 I CA -0.508 60.569 61.300 -0.372 0.000 1.029 109 I CB 1.721 39.423 38.000 -0.496 0.000 1.282 109 I HN 0.237 nan 8.210 nan 0.000 0.426 110 A N 7.315 130.084 122.820 -0.085 0.000 2.539 110 A HA 0.856 5.176 4.320 -0.000 0.000 0.296 110 A C -2.028 175.660 177.584 0.174 0.000 1.073 110 A CA -0.570 51.510 52.037 0.071 0.000 0.700 110 A CB 1.723 20.682 19.000 -0.068 0.000 1.296 110 A HN 0.620 nan 8.150 nan 0.000 0.405 111 L N 1.660 123.047 121.223 0.274 0.000 2.346 111 L HA 0.618 4.957 4.340 -0.000 0.000 0.276 111 L C -1.079 175.972 176.870 0.302 0.000 1.006 111 L CA -0.539 54.475 54.840 0.290 0.000 0.817 111 L CB 1.685 43.892 42.059 0.246 0.000 1.272 111 L HN 0.607 nan 8.230 nan 0.000 0.421 112 L N 3.053 124.419 121.223 0.238 0.000 2.349 112 L HA 0.565 4.905 4.340 -0.000 0.000 0.278 112 L C -0.127 176.621 176.870 -0.204 0.000 0.996 112 L CA -0.634 54.219 54.840 0.022 0.000 0.825 112 L CB 1.854 43.892 42.059 -0.035 0.000 1.243 112 L HN 0.560 nan 8.230 nan 0.000 0.412 113 R N 3.188 123.356 120.500 -0.554 0.000 2.267 113 R HA 0.467 4.807 4.340 -0.000 0.000 0.319 113 R C -0.566 175.436 176.300 -0.497 0.000 1.067 113 R CA -0.384 55.096 56.100 -1.033 0.000 0.936 113 R CB 0.675 30.399 30.300 -0.960 0.000 1.006 113 R HN 0.572 nan 8.270 nan 0.000 0.452 114 L N 2.416 123.391 121.223 -0.414 0.000 2.439 114 L HA 0.198 4.538 4.340 -0.000 0.000 0.261 114 L C 1.542 178.302 176.870 -0.183 0.000 1.153 114 L CA -0.226 54.486 54.840 -0.214 0.000 0.808 114 L CB 1.033 43.003 42.059 -0.149 0.000 1.126 114 L HN 0.744 nan 8.230 nan 0.000 0.460 115 A N 1.274 124.030 122.820 -0.106 0.000 2.014 115 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 115 A C 0.719 178.262 177.584 -0.068 0.000 1.163 115 A CA 0.963 52.955 52.037 -0.076 0.000 0.652 115 A CB -0.126 18.851 19.000 -0.038 0.000 0.808 115 A HN 0.799 nan 8.150 nan 0.000 0.449 116 Q N -1.840 117.922 119.800 -0.064 0.000 2.553 116 Q HA 0.526 4.866 4.340 -0.000 0.000 0.293 116 Q C -1.322 174.650 176.000 -0.047 0.000 1.038 116 Q CA -0.731 55.043 55.803 -0.048 0.000 0.777 116 Q CB 0.862 29.585 28.738 -0.026 0.000 1.487 116 Q HN -0.009 nan 8.270 nan 0.000 0.426 117 S N 1.177 116.860 115.700 -0.029 0.000 2.505 117 S HA 0.307 4.777 4.470 -0.000 0.000 0.276 117 S C 0.506 175.103 174.600 -0.005 0.000 1.274 117 S CA -0.598 57.594 58.200 -0.013 0.000 1.053 117 S CB 0.490 63.691 63.200 0.002 0.000 0.919 117 S HN 0.440 nan 8.310 nan 0.000 0.490 118 V N 2.688 122.602 119.914 0.000 0.000 3.003 118 V HA 0.496 4.616 4.120 -0.000 0.000 0.305 118 V C 0.375 176.478 176.094 0.015 0.000 1.078 118 V CA -0.555 61.748 62.300 0.005 0.000 1.083 118 V CB 0.649 32.476 31.823 0.007 0.000 1.039 118 V HN 0.678 nan 8.190 nan 0.000 0.481 119 T N 5.483 120.046 114.554 0.016 0.000 2.771 119 T HA 0.538 4.888 4.350 -0.000 0.000 0.291 119 T C -0.015 174.704 174.700 0.033 0.000 0.954 119 T CA -0.287 61.826 62.100 0.022 0.000 1.045 119 T CB 0.570 69.450 68.868 0.020 0.000 0.917 119 T HN 0.596 nan 8.240 nan 0.000 0.484 120 L N 4.569 125.812 121.223 0.032 0.000 2.371 120 L HA 0.507 4.847 4.340 -0.000 0.000 0.272 120 L C 0.481 177.372 176.870 0.035 0.000 1.124 120 L CA -0.652 54.210 54.840 0.036 0.000 0.816 120 L CB 0.322 42.398 42.059 0.029 0.000 1.129 120 L HN 0.792 nan 8.230 nan 0.000 0.448 121 N N -1.130 117.594 118.700 0.040 0.000 3.526 121 N HA 0.137 4.877 4.740 -0.000 0.000 0.328 121 N C 0.134 175.616 175.510 -0.046 0.000 1.601 121 N CA -0.310 52.755 53.050 0.025 0.000 0.834 121 N CB 0.362 38.904 38.487 0.092 0.000 1.983 121 N HN 0.340 nan 8.380 nan 0.000 0.579 122 S N -2.069 113.519 115.700 -0.188 0.000 2.603 122 S HA -0.006 4.464 4.470 -0.000 0.000 0.229 122 S C 0.326 174.616 174.600 -0.517 0.000 0.972 122 S CA 0.518 58.489 58.200 -0.381 0.000 0.935 122 S CB -0.832 62.059 63.200 -0.515 0.000 0.769 122 S HN 0.536 nan 8.310 nan 0.000 0.536 123 Y N 0.653 120.946 120.300 -0.013 0.000 2.524 123 Y HA 0.442 4.992 4.550 -0.000 0.000 0.270 123 Y C 0.541 176.451 175.900 0.018 0.000 1.094 123 Y CA -0.466 57.633 58.100 -0.003 0.000 1.276 123 Y CB 0.546 39.003 38.460 -0.005 0.000 1.130 123 Y HN 0.122 nan 8.280 nan 0.000 0.536 124 V N 2.485 122.479 119.914 0.134 0.000 2.357 124 V HA 0.391 4.511 4.120 -0.000 0.000 0.281 124 V C -0.655 175.478 176.094 0.065 0.000 1.015 124 V CA -0.752 61.608 62.300 0.100 0.000 0.827 124 V CB 1.030 32.906 31.823 0.089 0.000 1.018 124 V HN 0.023 nan 8.190 nan 0.000 0.432 125 Q N 3.255 123.096 119.800 0.070 0.000 2.433 125 Q HA 0.651 4.990 4.340 -0.000 0.000 0.279 125 Q C -0.832 175.215 176.000 0.079 0.000 1.105 125 Q CA -0.790 55.048 55.803 0.058 0.000 0.815 125 Q CB 3.314 32.077 28.738 0.041 0.000 1.403 125 Q HN 0.585 nan 8.270 nan 0.000 0.435 126 L N 0.546 121.812 121.223 0.071 0.000 2.371 126 L HA 0.445 4.785 4.340 -0.000 0.000 0.272 126 L C 0.973 177.900 176.870 0.095 0.000 1.124 126 L CA -0.616 54.272 54.840 0.080 0.000 0.816 126 L CB 0.634 42.732 42.059 0.065 0.000 1.129 126 L HN 0.632 nan 8.230 nan 0.000 0.448 127 G N 2.032 110.896 108.800 0.107 0.000 2.406 127 G HA2 0.375 4.334 3.960 -0.000 0.000 0.251 127 G HA3 0.375 4.334 3.960 -0.000 0.000 0.251 127 G C -0.313 174.643 174.900 0.093 0.000 1.271 127 G CA -0.400 44.775 45.100 0.125 0.000 0.859 127 G HN 0.335 nan 8.290 nan 0.000 0.540 128 V N 4.067 124.045 119.914 0.108 0.000 2.408 128 V HA 0.186 4.306 4.120 -0.000 0.000 0.267 128 V C 0.628 176.746 176.094 0.041 0.000 1.047 128 V CA -0.266 62.079 62.300 0.074 0.000 0.937 128 V CB 0.601 32.481 31.823 0.095 0.000 0.999 128 V HN 0.489 nan 8.190 nan 0.000 0.472 129 L N 7.508 128.732 121.223 0.001 0.000 2.375 129 L HA 0.438 4.778 4.340 -0.000 0.000 0.271 129 L C -1.893 174.918 176.870 -0.099 0.000 1.107 129 L CA -1.658 53.151 54.840 -0.051 0.000 0.806 129 L CB 0.785 42.824 42.059 -0.033 0.000 1.146 129 L HN 0.452 nan 8.230 nan 0.000 0.447 130 P HA 0.173 nan 4.420 nan 0.000 0.273 130 P C -0.661 176.586 177.300 -0.088 0.000 1.250 130 P CA -0.593 62.377 63.100 -0.217 0.000 0.793 130 P CB 0.481 31.885 31.700 -0.492 0.000 1.011 131 R N 0.334 120.811 120.500 -0.038 0.000 2.594 131 R HA 0.425 4.765 4.340 -0.000 0.000 0.272 131 R C 0.190 176.481 176.300 -0.015 0.000 1.074 131 R CA -0.366 55.724 56.100 -0.017 0.000 1.105 131 R CB 0.341 30.640 30.300 -0.000 0.000 1.008 131 R HN 0.608 nan 8.270 nan 0.000 0.472 132 A N 1.279 124.093 122.820 -0.011 0.000 2.561 132 A HA 0.277 4.597 4.320 -0.000 0.000 0.234 132 A C 1.312 178.889 177.584 -0.011 0.000 1.055 132 A CA 0.913 52.944 52.037 -0.011 0.000 0.756 132 A CB -0.305 18.688 19.000 -0.011 0.000 0.986 132 A HN 0.963 nan 8.150 nan 0.000 0.505 133 G N 1.326 110.115 108.800 -0.018 0.000 2.234 133 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 133 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 133 G C 0.535 175.434 174.900 -0.002 0.000 0.987 133 G CA 0.695 45.784 45.100 -0.019 0.000 0.625 133 G HN 1.380 nan 8.290 nan 0.000 0.532 134 T N 2.806 117.371 114.554 0.019 0.000 2.817 134 T HA 0.482 4.832 4.350 -0.000 0.000 0.295 134 T C 0.330 175.068 174.700 0.064 0.000 0.958 134 T CA 0.341 62.471 62.100 0.049 0.000 1.157 134 T CB 1.052 69.974 68.868 0.089 0.000 0.898 134 T HN 0.260 nan 8.240 nan 0.000 0.536 135 I N 4.355 124.948 120.570 0.038 0.000 2.433 135 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 135 I C 0.224 176.344 176.117 0.006 0.000 1.001 135 I CA -1.059 60.255 61.300 0.024 0.000 1.119 135 I CB 1.317 39.319 38.000 0.004 0.000 1.289 135 I HN 0.497 nan 8.210 nan 0.000 0.438 136 L N 4.270 125.478 121.223 -0.025 0.000 2.399 136 L HA 0.601 4.941 4.340 -0.000 0.000 0.266 136 L C 0.911 177.754 176.870 -0.045 0.000 1.114 136 L CA -0.484 54.314 54.840 -0.070 0.000 0.804 136 L CB 0.888 42.853 42.059 -0.157 0.000 1.146 136 L HN 0.714 nan 8.230 nan 0.000 0.451 137 A N 1.728 124.521 122.820 -0.045 0.000 2.366 137 A HA 0.164 4.483 4.320 -0.000 0.000 0.249 137 A C 0.072 177.634 177.584 -0.037 0.000 1.084 137 A CA -0.309 51.710 52.037 -0.030 0.000 0.794 137 A CB -0.018 18.968 19.000 -0.024 0.000 1.034 137 A HN 0.796 nan 8.150 nan 0.000 0.491 138 N N 0.084 118.768 118.700 -0.027 0.000 2.329 138 N HA -0.084 4.655 4.740 -0.000 0.000 0.237 138 N C 0.486 175.977 175.510 -0.031 0.000 1.258 138 N CA 1.512 54.543 53.050 -0.032 0.000 0.866 138 N CB -0.205 38.266 38.487 -0.028 0.000 1.102 138 N HN 0.754 nan 8.380 nan 0.000 0.440 139 N N -0.681 117.999 118.700 -0.035 0.000 2.693 139 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 139 N C -1.194 174.297 175.510 -0.031 0.000 1.119 139 N CA 0.764 53.798 53.050 -0.027 0.000 0.717 139 N CB -0.631 37.859 38.487 0.004 0.000 1.071 139 N HN 0.350 nan 8.380 nan 0.000 0.555 140 S N 0.891 116.553 115.700 -0.063 0.000 2.564 140 S HA 0.215 4.684 4.470 -0.000 0.000 0.278 140 S C -2.087 172.458 174.600 -0.090 0.000 1.333 140 S CA -0.736 57.424 58.200 -0.066 0.000 1.048 140 S CB 0.918 64.056 63.200 -0.105 0.000 0.900 140 S HN 0.108 nan 8.310 nan 0.000 0.505 141 P HA 0.316 nan 4.420 nan 0.000 0.280 141 P C -1.010 176.307 177.300 0.028 0.000 1.300 141 P CA -0.211 62.926 63.100 0.061 0.000 0.785 141 P CB -0.090 31.795 31.700 0.308 0.000 0.874 142 c N 4.100 122.572 118.600 -0.214 0.000 2.889 142 c HA 0.577 5.147 4.570 -0.000 0.000 0.307 142 c C -0.651 173.249 174.090 -0.316 0.000 1.251 142 c CA -0.400 55.853 56.329 -0.126 0.000 1.593 142 c CB 1.421 43.789 42.510 -0.238 0.000 2.104 142 c HN 0.493 nan 8.230 nan 0.000 0.476 143 Y N 0.893 121.182 120.300 -0.018 0.000 2.409 143 Y HA 0.637 5.187 4.550 -0.000 0.000 0.343 143 Y C 0.062 175.865 175.900 -0.162 0.000 0.973 143 Y CA -0.475 57.575 58.100 -0.083 0.000 1.064 143 Y CB 1.311 39.663 38.460 -0.180 0.000 1.207 143 Y HN 0.604 nan 8.280 nan 0.000 0.452 144 I N 3.774 124.331 120.570 -0.022 0.000 2.385 144 I HA 0.475 4.645 4.170 -0.000 0.000 0.294 144 I C -0.499 175.566 176.117 -0.087 0.000 0.988 144 I CA -0.189 61.100 61.300 -0.018 0.000 1.265 144 I CB 0.921 38.978 38.000 0.095 0.000 1.388 144 I HN 0.768 nan 8.210 nan 0.000 0.480 145 T N 2.752 117.217 114.554 -0.148 0.000 2.893 145 T HA 0.922 5.272 4.350 -0.000 0.000 0.291 145 T C -0.391 174.213 174.700 -0.161 0.000 1.028 145 T CA -0.648 61.313 62.100 -0.231 0.000 0.995 145 T CB 1.892 70.498 68.868 -0.436 0.000 1.051 145 T HN 1.027 nan 8.240 nan 0.000 0.470 146 G N 0.340 108.996 108.800 -0.239 0.000 2.340 146 G HA2 0.349 4.308 3.960 -0.000 0.000 0.298 146 G HA3 0.349 4.308 3.960 -0.000 0.000 0.298 146 G C -0.834 173.952 174.900 -0.190 0.000 1.498 146 G CA -0.873 44.130 45.100 -0.161 0.000 0.847 146 G HN 0.669 nan 8.290 nan 0.000 0.594 147 W N 1.115 122.412 121.300 -0.006 0.000 3.316 147 W HA 0.331 4.990 4.660 -0.001 0.000 0.327 147 W C 1.247 177.764 176.519 -0.003 0.000 1.232 147 W CA 0.071 57.359 57.345 -0.095 0.000 1.805 147 W CB 0.664 29.899 29.460 -0.375 0.000 1.090 147 W HN 0.821 nan 8.180 nan 0.000 0.654 148 G N 0.962 109.925 108.800 0.271 0.000 2.631 148 G HA2 0.268 4.227 3.960 -0.000 0.000 0.271 148 G HA3 0.268 4.227 3.960 -0.000 0.000 0.271 148 G C 0.140 175.132 174.900 0.154 0.000 1.302 148 G CA -0.745 44.492 45.100 0.228 0.000 1.002 148 G HN -0.068 nan 8.290 nan 0.000 0.519 149 L N 0.140 121.442 121.223 0.131 0.000 2.615 149 L HA -0.024 4.316 4.340 -0.000 0.000 0.284 149 L C 2.045 178.962 176.870 0.080 0.000 1.237 149 L CA 0.565 55.465 54.840 0.099 0.000 0.905 149 L CB 0.218 42.330 42.059 0.088 0.000 1.149 149 L HN 0.802 nan 8.230 nan 0.000 0.499 150 T N -0.323 114.272 114.554 0.069 0.000 3.081 150 T HA 0.119 4.468 4.350 -0.000 0.000 0.255 150 T C 0.852 175.582 174.700 0.050 0.000 1.113 150 T CA 0.134 62.268 62.100 0.057 0.000 1.082 150 T CB 0.275 69.174 68.868 0.053 0.000 0.939 150 T HN 0.512 nan 8.240 nan 0.000 0.506 151 R N 0.580 121.110 120.500 0.050 0.000 2.774 151 R HA 0.403 4.743 4.340 -0.000 0.000 0.272 151 R C -0.996 175.331 176.300 0.045 0.000 1.000 151 R CA -0.574 55.551 56.100 0.043 0.000 0.906 151 R CB 1.662 31.985 30.300 0.038 0.000 1.227 151 R HN 0.114 nan 8.270 nan 0.000 0.468 152 T N 3.191 117.768 114.554 0.040 0.000 2.871 152 T HA -0.020 4.330 4.350 -0.000 0.000 0.296 152 T C 0.693 175.417 174.700 0.040 0.000 0.998 152 T CA 0.468 62.592 62.100 0.040 0.000 1.162 152 T CB -0.123 68.764 68.868 0.032 0.000 0.947 152 T HN 0.531 nan 8.240 nan 0.000 0.536 153 N N 0.847 119.575 118.700 0.045 0.000 2.741 153 N HA -0.151 4.589 4.740 -0.000 0.000 0.251 153 N C 0.743 176.279 175.510 0.045 0.000 1.112 153 N CA 1.108 54.184 53.050 0.044 0.000 0.750 153 N CB -1.161 37.347 38.487 0.035 0.000 1.119 153 N HN 0.820 nan 8.380 nan 0.000 0.561 154 G N -0.142 108.687 108.800 0.049 0.000 2.829 154 G HA2 0.453 4.413 3.960 -0.000 0.000 0.173 154 G HA3 0.453 4.413 3.960 -0.000 0.000 0.173 154 G C 0.141 175.076 174.900 0.057 0.000 1.476 154 G CA 0.171 45.300 45.100 0.049 0.000 1.072 154 G HN 0.337 nan 8.290 nan 0.000 0.577 155 Q N -1.192 118.645 119.800 0.061 0.000 2.484 155 Q HA 0.571 4.910 4.340 -0.000 0.000 0.285 155 Q C -0.911 175.140 176.000 0.084 0.000 1.097 155 Q CA -0.956 54.889 55.803 0.069 0.000 0.802 155 Q CB 1.777 30.549 28.738 0.058 0.000 1.444 155 Q HN 0.351 nan 8.270 nan 0.000 0.429 156 L N 1.586 122.869 121.223 0.099 0.000 2.525 156 L HA 0.205 4.545 4.340 -0.000 0.000 0.278 156 L C 0.457 177.391 176.870 0.107 0.000 1.218 156 L CA -0.131 54.781 54.840 0.120 0.000 0.878 156 L CB 0.264 42.397 42.059 0.122 0.000 1.127 156 L HN 0.820 nan 8.230 nan 0.000 0.492 157 A N 3.201 126.101 122.820 0.133 0.000 2.445 157 A HA 0.161 4.481 4.320 -0.000 0.000 0.242 157 A C 0.876 178.565 177.584 0.175 0.000 1.075 157 A CA -0.206 51.910 52.037 0.131 0.000 0.777 157 A CB 0.457 19.527 19.000 0.117 0.000 1.013 157 A HN 0.903 nan 8.150 nan 0.000 0.493 158 Q N 1.156 121.029 119.800 0.121 0.000 2.376 158 Q HA 0.074 4.413 4.340 -0.000 0.000 0.206 158 Q C 0.533 176.629 176.000 0.160 0.000 0.921 158 Q CA 0.961 56.826 55.803 0.103 0.000 0.911 158 Q CB -0.199 28.566 28.738 0.044 0.000 1.032 158 Q HN 0.716 nan 8.270 nan 0.000 0.510 159 T N -1.122 113.494 114.554 0.103 0.000 2.925 159 T HA 0.490 4.840 4.350 -0.000 0.000 0.285 159 T C -0.289 174.317 174.700 -0.156 0.000 1.021 159 T CA -1.095 60.973 62.100 -0.053 0.000 1.042 159 T CB 1.616 70.378 68.868 -0.177 0.000 1.037 159 T HN 0.176 nan 8.240 nan 0.000 0.481 160 L N 2.676 123.640 121.223 -0.432 0.000 2.513 160 L HA 0.243 4.583 4.340 -0.000 0.000 0.272 160 L C 0.105 176.795 176.870 -0.301 0.000 1.187 160 L CA 0.637 55.053 54.840 -0.707 0.000 0.895 160 L CB -0.117 41.548 42.059 -0.658 0.000 1.147 160 L HN 0.632 nan 8.230 nan 0.000 0.483 161 Q N 4.518 124.140 119.800 -0.296 0.000 2.215 161 Q HA 0.489 4.829 4.340 -0.000 0.000 0.256 161 Q C -1.020 174.929 176.000 -0.085 0.000 0.972 161 Q CA -0.535 55.200 55.803 -0.113 0.000 0.889 161 Q CB 1.936 30.634 28.738 -0.066 0.000 1.281 161 Q HN 0.758 nan 8.270 nan 0.000 0.456 162 Q N -1.028 118.782 119.800 0.016 0.000 2.340 162 Q HA 0.842 5.182 4.340 -0.000 0.000 0.276 162 Q C -1.885 174.210 176.000 0.158 0.000 1.048 162 Q CA -1.001 54.843 55.803 0.068 0.000 0.832 162 Q CB 2.048 30.874 28.738 0.147 0.000 1.373 162 Q HN 0.549 nan 8.270 nan 0.000 0.409 163 A N 1.963 124.885 122.820 0.171 0.000 2.475 163 A HA 0.560 4.880 4.320 -0.000 0.000 0.301 163 A C -2.039 175.600 177.584 0.092 0.000 1.059 163 A CA -0.708 51.429 52.037 0.167 0.000 0.710 163 A CB 1.291 20.344 19.000 0.088 0.000 1.288 163 A HN 0.744 nan 8.150 nan 0.000 0.408 164 Y N 1.997 122.220 120.300 -0.128 0.000 2.480 164 Y HA 0.512 5.062 4.550 -0.000 0.000 0.341 164 Y C -0.814 174.935 175.900 -0.251 0.000 1.031 164 Y CA -0.372 57.419 58.100 -0.514 0.000 1.295 164 Y CB 0.682 38.922 38.460 -0.366 0.000 1.162 164 Y HN 0.484 nan 8.280 nan 0.000 0.523 165 L N 10.801 131.633 121.223 -0.652 0.000 2.433 165 L HA 0.491 4.831 4.340 -0.000 0.000 0.256 165 L C -2.472 174.069 176.870 -0.548 0.000 1.063 165 L CA -2.269 52.319 54.840 -0.420 0.000 0.922 165 L CB 1.076 43.029 42.059 -0.177 0.000 1.238 165 L HN 0.503 nan 8.230 nan 0.000 0.466 166 P HA 0.129 nan 4.420 nan 0.000 0.271 166 P C -0.253 176.912 177.300 -0.225 0.000 1.216 166 P CA -0.173 62.657 63.100 -0.450 0.000 0.776 166 P CB 0.512 32.001 31.700 -0.352 0.000 0.881 167 T N -0.353 114.092 114.554 -0.182 0.000 2.900 167 T HA 0.237 4.587 4.350 -0.000 0.000 0.307 167 T C 0.149 174.814 174.700 -0.058 0.000 1.065 167 T CA -0.468 61.564 62.100 -0.113 0.000 1.105 167 T CB 0.184 68.980 68.868 -0.120 0.000 0.979 167 T HN 0.150 nan 8.240 nan 0.000 0.544 168 V N 4.061 123.963 119.914 -0.021 0.000 2.350 168 V HA 0.304 4.423 4.120 -0.000 0.000 0.285 168 V C 0.119 176.195 176.094 -0.030 0.000 1.014 168 V CA -1.016 61.271 62.300 -0.022 0.000 0.831 168 V CB 0.848 32.688 31.823 0.029 0.000 1.000 168 V HN 1.144 nan 8.190 nan 0.000 0.433 169 D N 2.995 123.370 120.400 -0.041 0.000 2.369 169 D HA -0.077 4.563 4.640 -0.000 0.000 0.241 169 D C 1.128 177.432 176.300 0.007 0.000 1.271 169 D CA -0.234 53.765 54.000 -0.001 0.000 0.942 169 D CB 0.579 41.379 40.800 0.001 0.000 1.129 169 D HN 0.426 nan 8.370 nan 0.000 0.476 170 Y N 0.394 120.668 120.300 -0.044 0.000 2.193 170 Y HA -0.212 4.338 4.550 -0.000 0.000 0.285 170 Y C 2.388 178.263 175.900 -0.042 0.000 1.166 170 Y CA 2.515 60.595 58.100 -0.033 0.000 1.181 170 Y CB -0.668 37.779 38.460 -0.021 0.000 0.976 170 Y HN 0.477 nan 8.280 nan 0.000 0.520 171 A N -0.043 122.637 122.820 -0.234 0.000 1.930 171 A HA -0.102 4.217 4.320 -0.000 0.000 0.217 171 A C 2.285 179.689 177.584 -0.302 0.000 1.175 171 A CA 1.815 53.676 52.037 -0.292 0.000 0.627 171 A CB -0.910 18.025 19.000 -0.109 0.000 0.815 171 A HN 0.553 nan 8.150 nan 0.000 0.443 172 I N -1.548 118.846 120.570 -0.293 0.000 2.400 172 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 172 I C 2.546 178.319 176.117 -0.572 0.000 1.109 172 I CA 0.633 61.674 61.300 -0.432 0.000 1.425 172 I CB -0.391 37.346 38.000 -0.440 0.000 1.094 172 I HN 0.454 nan 8.210 nan 0.000 0.425 173 c N 1.031 119.407 118.600 -0.372 0.000 2.425 173 c HA -0.103 4.467 4.570 -0.000 0.000 0.277 173 c C 2.907 176.981 174.090 -0.026 0.000 1.280 173 c CA 1.605 57.849 56.329 -0.142 0.000 1.744 173 c CB -0.948 41.569 42.510 0.013 0.000 1.989 173 c HN 0.612 nan 8.230 nan 0.000 0.491 174 S N 0.324 115.888 115.700 -0.226 0.000 2.660 174 S HA 0.149 4.618 4.470 -0.000 0.000 0.227 174 S C 0.459 175.000 174.600 -0.099 0.000 0.948 174 S CA 0.297 58.408 58.200 -0.149 0.000 0.948 174 S CB -0.538 62.437 63.200 -0.377 0.000 0.779 174 S HN 0.729 nan 8.310 nan 0.000 0.487 175 S N 0.658 116.304 115.700 -0.090 0.000 2.617 175 S HA 0.409 4.878 4.470 -0.000 0.000 0.269 175 S C 1.190 175.834 174.600 0.073 0.000 1.292 175 S CA -0.271 57.913 58.200 -0.026 0.000 1.010 175 S CB 1.066 64.238 63.200 -0.046 0.000 0.944 175 S HN 0.157 nan 8.310 nan 0.000 0.536 176 S N 2.026 117.761 115.700 0.058 0.000 2.406 176 S HA -0.199 4.270 4.470 -0.000 0.000 0.242 176 S C 2.080 176.720 174.600 0.066 0.000 1.079 176 S CA 2.236 60.471 58.200 0.058 0.000 1.133 176 S CB -0.967 62.254 63.200 0.035 0.000 1.005 176 S HN 0.846 nan 8.310 nan 0.000 0.443 177 S N -0.542 115.221 115.700 0.104 0.000 2.453 177 S HA 0.058 4.528 4.470 -0.000 0.000 0.231 177 S C 0.978 175.536 174.600 -0.070 0.000 1.005 177 S CA 0.787 59.011 58.200 0.041 0.000 0.949 177 S CB -0.176 63.074 63.200 0.084 0.000 0.774 177 S HN 0.489 nan 8.310 nan 0.000 0.510 178 Y N -1.075 119.181 120.300 -0.074 0.000 2.955 178 Y HA 0.308 4.858 4.550 -0.000 0.000 0.238 178 Y C 1.424 177.241 175.900 -0.138 0.000 0.940 178 Y CA -0.743 57.289 58.100 -0.112 0.000 1.389 178 Y CB -0.567 37.894 38.460 0.002 0.000 1.100 178 Y HN 0.083 nan 8.280 nan 0.000 0.558 179 W N 0.437 121.863 121.300 0.211 0.000 3.197 179 W HA 0.331 4.990 4.660 -0.000 0.000 0.274 179 W C 1.273 177.852 176.519 0.101 0.000 1.297 179 W CA 0.864 58.293 57.345 0.139 0.000 1.662 179 W CB -0.128 29.421 29.460 0.149 0.000 1.106 179 W HN 0.670 nan 8.180 nan 0.000 0.663 180 G N 0.765 109.727 108.800 0.271 0.000 2.596 180 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.295 180 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.295 180 G C 1.028 176.023 174.900 0.159 0.000 1.240 180 G CA 0.533 45.731 45.100 0.163 0.000 0.985 180 G HN 0.059 nan 8.290 nan 0.000 0.555 181 S N 0.136 115.916 115.700 0.133 0.000 2.507 181 S HA 0.024 4.494 4.470 -0.000 0.000 0.235 181 S C 2.351 177.036 174.600 0.141 0.000 0.988 181 S CA 1.829 60.101 58.200 0.120 0.000 0.944 181 S CB -0.308 62.943 63.200 0.085 0.000 0.762 181 S HN 0.740 nan 8.310 nan 0.000 0.526 182 T N 1.108 115.781 114.554 0.198 0.000 2.915 182 T HA 0.044 4.393 4.350 -0.000 0.000 0.269 182 T C 0.693 175.489 174.700 0.159 0.000 1.071 182 T CA 0.566 62.774 62.100 0.180 0.000 1.132 182 T CB 0.039 69.101 68.868 0.322 0.000 0.878 182 T HN 0.154 nan 8.240 nan 0.000 0.479 183 V N 1.863 121.885 119.914 0.181 0.000 2.465 183 V HA 0.438 4.558 4.120 -0.000 0.000 0.279 183 V C -0.326 175.898 176.094 0.216 0.000 1.045 183 V CA -0.577 61.808 62.300 0.142 0.000 0.938 183 V CB 1.482 33.355 31.823 0.083 0.000 0.986 183 V HN 0.103 nan 8.190 nan 0.000 0.467 184 K N 3.565 124.062 120.400 0.161 0.000 2.211 184 K HA 0.408 4.727 4.320 -0.000 0.000 0.237 184 K C 1.074 177.684 176.600 0.016 0.000 1.002 184 K CA -0.401 55.953 56.287 0.111 0.000 0.885 184 K CB 0.524 33.025 32.500 0.001 0.000 1.136 184 K HN 0.588 nan 8.250 nan 0.000 0.448 185 N N -0.012 118.524 118.700 -0.272 0.000 2.459 185 N HA -0.119 4.621 4.740 -0.000 0.000 0.181 185 N C 0.190 175.554 175.510 -0.243 0.000 1.046 185 N CA 0.735 53.462 53.050 -0.538 0.000 0.904 185 N CB 0.243 38.309 38.487 -0.701 0.000 0.964 185 N HN 0.524 nan 8.380 nan 0.000 0.444 186 S N -0.336 115.272 115.700 -0.154 0.000 2.720 186 S HA 0.150 4.620 4.470 -0.000 0.000 0.222 186 S C 0.586 175.193 174.600 0.012 0.000 0.958 186 S CA -0.068 58.079 58.200 -0.088 0.000 0.943 186 S CB -0.136 62.987 63.200 -0.128 0.000 0.779 186 S HN 0.179 nan 8.310 nan 0.000 0.526 187 M N 1.004 120.607 119.600 0.005 0.000 2.602 187 M HA 0.530 5.009 4.480 -0.000 0.000 0.312 187 M C -1.387 174.948 176.300 0.059 0.000 1.181 187 M CA -0.740 54.583 55.300 0.038 0.000 0.910 187 M CB 2.579 35.191 32.600 0.019 0.000 1.723 187 M HN -0.121 nan 8.290 nan 0.000 0.459 188 V N 1.149 121.114 119.914 0.084 0.000 2.495 188 V HA 0.405 4.525 4.120 -0.000 0.000 0.298 188 V C -0.732 175.452 176.094 0.150 0.000 1.031 188 V CA -0.753 61.597 62.300 0.083 0.000 0.871 188 V CB 1.746 33.580 31.823 0.020 0.000 0.988 188 V HN 0.958 nan 8.190 nan 0.000 0.432 189 c N 3.944 122.608 118.600 0.107 0.000 2.370 189 c HA 0.950 5.520 4.570 -0.000 0.000 0.354 189 c C 0.507 174.675 174.090 0.130 0.000 1.218 189 c CA -0.398 56.015 56.329 0.139 0.000 2.154 189 c CB 0.593 43.175 42.510 0.119 0.000 2.391 189 c HN 1.054 nan 8.230 nan 0.000 0.540 190 A N 2.232 125.178 122.820 0.211 0.000 2.540 190 A HA 0.861 5.180 4.320 -0.000 0.000 0.297 190 A C -0.071 177.592 177.584 0.131 0.000 1.056 190 A CA 0.490 52.586 52.037 0.098 0.000 0.700 190 A CB 0.788 19.764 19.000 -0.040 0.000 1.280 190 A HN 2.426 nan 8.150 nan 0.000 0.398 191 G N 0.904 109.731 108.800 0.046 0.000 2.513 191 G HA2 0.482 4.442 3.960 -0.000 0.000 0.227 191 G HA3 0.482 4.442 3.960 -0.000 0.000 0.227 191 G C 1.299 176.250 174.900 0.085 0.000 1.176 191 G CA 1.361 46.490 45.100 0.049 0.000 0.967 191 G HN 2.871 nan 8.290 nan 0.000 0.587 192 G N -0.593 108.254 108.800 0.078 0.000 2.141 192 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.231 192 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.231 192 G C 0.804 175.709 174.900 0.007 0.000 0.984 192 G CA 1.375 46.507 45.100 0.053 0.000 0.660 192 G HN 2.156 nan 8.290 nan 0.000 0.525 193 D N -0.282 120.129 120.400 0.019 0.000 2.323 193 D HA 0.334 4.974 4.640 -0.000 0.000 0.209 193 D C 1.956 178.252 176.300 -0.007 0.000 0.973 193 D CA 1.192 55.197 54.000 0.009 0.000 0.874 193 D CB -0.585 40.231 40.800 0.027 0.000 0.930 193 D HN 1.635 nan 8.370 nan 0.000 0.521 194 G N -0.825 107.970 108.800 -0.009 0.000 2.176 194 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.232 194 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.232 194 G C 0.895 175.797 174.900 0.003 0.000 0.986 194 G CA 0.315 45.406 45.100 -0.014 0.000 0.643 194 G HN 0.367 nan 8.290 nan 0.000 0.522 195 V N -0.376 119.548 119.914 0.016 0.000 3.013 195 V HA 0.404 4.524 4.120 -0.000 0.000 0.238 195 V C 1.334 177.448 176.094 0.033 0.000 1.161 195 V CA 1.169 63.484 62.300 0.025 0.000 1.170 195 V CB 0.222 32.064 31.823 0.031 0.000 0.917 195 V HN 0.292 nan 8.190 nan 0.000 0.478 196 R N 0.671 121.193 120.500 0.037 0.000 2.637 196 R HA 0.715 5.055 4.340 -0.000 0.000 0.291 196 R C -0.663 175.663 176.300 0.042 0.000 0.963 196 R CA 0.266 56.392 56.100 0.043 0.000 0.901 196 R CB 2.087 32.416 30.300 0.049 0.000 1.160 196 R HN 0.550 nan 8.270 nan 0.000 0.457 197 S N -0.213 115.514 115.700 0.046 0.000 2.636 197 S HA 0.528 4.998 4.470 -0.000 0.000 0.266 197 S C -0.383 174.245 174.600 0.047 0.000 1.147 197 S CA -0.976 57.253 58.200 0.049 0.000 0.815 197 S CB 1.128 64.354 63.200 0.044 0.000 1.119 197 S HN 0.664 nan 8.310 nan 0.000 0.470 198 G N -0.823 107.998 108.800 0.035 0.000 2.562 198 G HA2 0.606 4.566 3.960 -0.000 0.000 0.275 198 G HA3 0.606 4.566 3.960 -0.000 0.000 0.275 198 G C -0.299 174.615 174.900 0.024 0.000 1.196 198 G CA -0.231 44.881 45.100 0.020 0.000 0.908 198 G HN 1.246 nan 8.290 nan 0.000 0.524 199 c N -1.357 117.269 118.600 0.044 0.000 3.314 199 c HA 0.530 5.100 4.570 -0.000 0.000 0.344 199 c C -0.654 173.487 174.090 0.085 0.000 1.461 199 c CA -0.713 55.653 56.329 0.061 0.000 1.249 199 c CB 0.851 43.401 42.510 0.066 0.000 1.632 199 c HN 0.832 nan 8.230 nan 0.000 0.452 200 Q N 0.863 120.720 119.800 0.096 0.000 2.304 200 Q HA 0.391 4.731 4.340 -0.000 0.000 0.315 200 Q C 1.090 177.182 176.000 0.152 0.000 1.075 200 Q CA 2.306 58.181 55.803 0.119 0.000 0.988 200 Q CB 0.115 28.918 28.738 0.109 0.000 1.146 200 Q HN 1.590 nan 8.270 nan 0.000 0.383 201 G N 2.374 111.278 108.800 0.173 0.000 2.234 201 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.235 201 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.235 201 G C 0.513 175.582 174.900 0.281 0.000 0.997 201 G CA 0.187 45.428 45.100 0.235 0.000 0.623 201 G HN 0.640 nan 8.290 nan 0.000 0.514 202 D N 1.070 121.586 120.400 0.194 0.000 2.333 202 D HA 0.184 4.824 4.640 -0.000 0.000 0.208 202 D C 1.396 177.755 176.300 0.098 0.000 0.984 202 D CA 0.784 54.878 54.000 0.157 0.000 0.873 202 D CB -0.023 40.834 40.800 0.094 0.000 0.935 202 D HN 0.367 nan 8.370 nan 0.000 0.521 203 S N -0.155 115.595 115.700 0.083 0.000 2.702 203 S HA 0.222 4.691 4.470 -0.000 0.000 0.314 203 S C 1.580 176.144 174.600 -0.061 0.000 1.244 203 S CA 0.916 59.138 58.200 0.036 0.000 1.058 203 S CB 0.522 63.784 63.200 0.104 0.000 0.783 203 S HN 0.504 nan 8.310 nan 0.000 0.503 204 G N 2.385 111.123 108.800 -0.103 0.000 2.217 204 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.246 204 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.246 204 G C 0.426 175.309 174.900 -0.029 0.000 0.990 204 G CA -0.026 45.002 45.100 -0.120 0.000 0.627 204 G HN 1.147 nan 8.290 nan 0.000 0.522 205 G N 0.838 109.650 108.800 0.020 0.000 2.616 205 G HA2 0.606 4.566 3.960 -0.000 0.000 0.268 205 G HA3 0.606 4.566 3.960 -0.000 0.000 0.268 205 G C -1.780 173.123 174.900 0.005 0.000 1.213 205 G CA -0.282 44.841 45.100 0.037 0.000 0.926 205 G HN 0.342 nan 8.290 nan 0.000 0.523 206 P HA 0.219 nan 4.420 nan 0.000 0.277 206 P C -0.953 176.163 177.300 -0.308 0.000 1.240 206 P CA -0.407 62.526 63.100 -0.278 0.000 0.798 206 P CB 1.741 33.073 31.700 -0.613 0.000 0.979 207 L N 3.985 125.004 121.223 -0.339 0.000 2.318 207 L HA 0.353 4.693 4.340 -0.000 0.000 0.277 207 L C -0.261 176.434 176.870 -0.291 0.000 1.008 207 L CA -0.454 54.141 54.840 -0.409 0.000 0.846 207 L CB 0.223 41.765 42.059 -0.862 0.000 1.220 207 L HN 0.348 nan 8.230 nan 0.000 0.423 208 H N 4.342 123.361 119.070 -0.084 0.000 2.604 208 H HA 0.388 4.944 4.556 -0.000 0.000 0.306 208 H C -0.797 174.690 175.328 0.265 0.000 1.075 208 H CA -0.505 55.617 56.048 0.122 0.000 1.357 208 H CB 1.020 30.836 29.762 0.090 0.000 1.426 208 H HN 0.580 nan 8.280 nan 0.000 0.470 209 c N 4.593 123.442 118.600 0.415 0.000 2.498 209 c HA 0.241 4.811 4.570 -0.000 0.000 0.316 209 c C 0.572 174.762 174.090 0.167 0.000 1.209 209 c CA -0.950 55.515 56.329 0.227 0.000 1.518 209 c CB 1.529 43.940 42.510 -0.165 0.000 2.147 209 c HN 0.711 nan 8.230 nan 0.000 0.483 210 L N 3.698 124.912 121.223 -0.015 0.000 2.313 210 L HA 0.606 4.946 4.340 -0.000 0.000 0.282 210 L C -1.043 175.738 176.870 -0.147 0.000 1.092 210 L CA 0.415 55.049 54.840 -0.344 0.000 0.831 210 L CB 0.756 42.519 42.059 -0.494 0.000 1.159 210 L HN 0.586 nan 8.230 nan 0.000 0.442 211 V N 4.439 124.293 119.914 -0.101 0.000 2.532 211 V HA 0.235 4.355 4.120 -0.000 0.000 0.294 211 V C -0.085 175.990 176.094 -0.032 0.000 1.036 211 V CA -0.865 61.416 62.300 -0.032 0.000 0.876 211 V CB 1.404 33.266 31.823 0.066 0.000 1.012 211 V HN 0.967 nan 8.190 nan 0.000 0.432 212 N N 3.534 122.212 118.700 -0.036 0.000 2.714 212 N HA -0.198 4.542 4.740 -0.000 0.000 0.253 212 N C 1.088 176.574 175.510 -0.041 0.000 1.024 212 N CA 0.755 53.788 53.050 -0.029 0.000 0.726 212 N CB -0.662 37.819 38.487 -0.010 0.000 0.908 212 N HN 1.539 nan 8.380 nan 0.000 0.542 213 G N -0.693 108.065 108.800 -0.071 0.000 2.203 213 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.263 213 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.263 213 G C -0.158 174.687 174.900 -0.092 0.000 1.012 213 G CA 0.775 45.825 45.100 -0.085 0.000 0.749 213 G HN 0.607 nan 8.290 nan 0.000 0.512 214 Q N -1.116 118.621 119.800 -0.105 0.000 2.304 214 Q HA 0.524 4.864 4.340 -0.000 0.000 0.270 214 Q C -1.096 174.865 176.000 -0.065 0.000 1.035 214 Q CA -0.944 54.835 55.803 -0.040 0.000 0.781 214 Q CB 1.371 30.120 28.738 0.018 0.000 1.261 214 Q HN 0.246 nan 8.270 nan 0.000 0.444 215 Y N 1.134 121.517 120.300 0.139 0.000 2.393 215 Y HA 0.485 5.035 4.550 -0.000 0.000 0.338 215 Y C 0.253 176.298 175.900 0.241 0.000 1.029 215 Y CA 0.077 58.313 58.100 0.228 0.000 1.239 215 Y CB 1.209 39.852 38.460 0.305 0.000 1.170 215 Y HN 0.602 nan 8.280 nan 0.000 0.515 216 A N 2.608 125.653 122.820 0.376 0.000 2.386 216 A HA 0.773 5.092 4.320 -0.000 0.000 0.308 216 A C -1.345 176.415 177.584 0.293 0.000 1.128 216 A CA -0.825 51.380 52.037 0.280 0.000 0.789 216 A CB 1.043 20.138 19.000 0.158 0.000 1.325 216 A HN 0.416 nan 8.150 nan 0.000 0.437 217 V N 2.656 122.633 119.914 0.106 0.000 2.339 217 V HA 0.181 4.301 4.120 -0.000 0.000 0.261 217 V C 0.683 176.729 176.094 -0.080 0.000 1.058 217 V CA 0.003 62.310 62.300 0.011 0.000 0.897 217 V CB -0.219 31.585 31.823 -0.031 0.000 1.052 217 V HN 0.980 nan 8.190 nan 0.000 0.480 218 H N 3.156 122.189 119.070 -0.061 0.000 2.592 218 H HA 0.289 4.844 4.556 -0.000 0.000 0.265 218 H C 1.019 176.295 175.328 -0.087 0.000 0.955 218 H CA 0.707 56.717 56.048 -0.063 0.000 1.175 218 H CB 1.484 31.199 29.762 -0.078 0.000 1.433 218 H HN 0.690 nan 8.280 nan 0.000 0.537 219 G N 0.382 109.158 108.800 -0.039 0.000 2.612 219 G HA2 0.462 4.421 3.960 -0.000 0.000 0.298 219 G HA3 0.462 4.421 3.960 -0.000 0.000 0.298 219 G C -1.430 173.518 174.900 0.080 0.000 1.336 219 G CA -0.323 44.773 45.100 -0.007 0.000 0.953 219 G HN -0.012 nan 8.290 nan 0.000 0.482 220 V N 1.129 121.139 119.914 0.159 0.000 2.443 220 V HA 0.364 4.484 4.120 -0.000 0.000 0.293 220 V C 0.324 176.493 176.094 0.126 0.000 1.021 220 V CA -0.720 61.630 62.300 0.084 0.000 0.848 220 V CB 1.509 33.315 31.823 -0.029 0.000 0.998 220 V HN 0.845 nan 8.190 nan 0.000 0.424 221 T N 3.235 117.849 114.554 0.101 0.000 2.908 221 T HA 0.106 4.456 4.350 -0.000 0.000 0.301 221 T C 0.987 175.613 174.700 -0.123 0.000 1.019 221 T CA 0.854 62.846 62.100 -0.180 0.000 1.152 221 T CB 1.088 69.876 68.868 -0.134 0.000 0.966 221 T HN 0.827 nan 8.240 nan 0.000 0.540 222 S N 2.098 117.672 115.700 -0.209 0.000 3.039 222 S HA 0.462 4.931 4.470 -0.000 0.000 0.251 222 S C -0.301 174.375 174.600 0.127 0.000 1.064 222 S CA -0.431 57.796 58.200 0.044 0.000 0.822 222 S CB 0.251 63.489 63.200 0.064 0.000 0.802 222 S HN 0.697 nan 8.310 nan 0.000 0.519 223 F N 0.966 120.790 119.950 -0.211 0.000 2.741 223 F HA 0.772 5.299 4.527 -0.000 0.000 0.311 223 F C -1.021 174.695 175.800 -0.140 0.000 1.149 223 F CA -1.231 56.668 58.000 -0.169 0.000 0.930 223 F CB 1.134 40.025 39.000 -0.181 0.000 1.312 223 F HN 0.053 nan 8.300 nan 0.000 0.450 224 V N -1.156 118.882 119.914 0.207 0.000 3.181 224 V HA 0.808 4.928 4.120 -0.000 0.000 0.314 224 V C 0.081 176.489 176.094 0.524 0.000 1.173 224 V CA -0.618 61.841 62.300 0.264 0.000 1.052 224 V CB 0.892 32.802 31.823 0.145 0.000 1.123 224 V HN 1.193 nan 8.190 nan 0.000 0.454 225 S N -0.416 115.579 115.700 0.492 0.000 2.593 225 S HA 0.292 4.762 4.470 -0.000 0.000 0.269 225 S C 0.982 175.708 174.600 0.210 0.000 1.334 225 S CA 0.042 58.469 58.200 0.379 0.000 1.015 225 S CB 0.732 63.964 63.200 0.053 0.000 0.912 225 S HN 0.749 nan 8.310 nan 0.000 0.541 226 R N 1.356 121.950 120.500 0.158 0.000 2.153 226 R HA 0.148 4.488 4.340 -0.000 0.000 0.218 226 R C 1.554 177.884 176.300 0.049 0.000 1.072 226 R CA 1.050 57.203 56.100 0.090 0.000 0.990 226 R CB -0.345 29.995 30.300 0.067 0.000 0.889 226 R HN 0.661 nan 8.270 nan 0.000 0.452 227 L N -0.358 120.879 121.223 0.023 0.000 2.610 227 L HA 0.219 4.559 4.340 -0.000 0.000 0.232 227 L C 0.775 177.652 176.870 0.010 0.000 1.149 227 L CA 0.036 54.877 54.840 0.002 0.000 0.872 227 L CB -0.195 41.847 42.059 -0.028 0.000 0.992 227 L HN 0.236 nan 8.230 nan 0.000 0.447 228 G N -2.335 106.484 108.800 0.032 0.000 2.326 228 G HA2 -0.051 3.908 3.960 -0.000 0.000 0.413 228 G HA3 -0.051 3.908 3.960 -0.000 0.000 0.413 228 G C -0.013 174.916 174.900 0.048 0.000 1.444 228 G CA -0.512 44.609 45.100 0.035 0.000 1.002 228 G HN -0.139 nan 8.290 nan 0.000 0.649 229 c N 0.269 118.899 118.600 0.050 0.000 2.491 229 c HA 0.027 4.597 4.570 -0.000 0.000 0.283 229 c C 1.669 175.786 174.090 0.045 0.000 1.238 229 c CA 1.277 57.639 56.329 0.055 0.000 1.735 229 c CB -0.992 41.548 42.510 0.051 0.000 2.080 229 c HN 0.863 nan 8.230 nan 0.000 0.463 230 N N 1.334 120.053 118.700 0.031 0.000 2.663 230 N HA 0.258 4.998 4.740 -0.000 0.000 0.250 230 N C -1.215 174.293 175.510 -0.003 0.000 1.129 230 N CA 0.334 53.396 53.050 0.020 0.000 0.995 230 N CB 0.434 38.934 38.487 0.021 0.000 1.324 230 N HN 0.278 nan 8.380 nan 0.000 0.512 231 V N 1.589 121.492 119.914 -0.018 0.000 2.540 231 V HA 0.249 4.369 4.120 -0.000 0.000 0.302 231 V C 0.399 176.436 176.094 -0.095 0.000 1.035 231 V CA -0.783 61.480 62.300 -0.062 0.000 0.873 231 V CB 1.783 33.556 31.823 -0.082 0.000 0.992 231 V HN 0.520 nan 8.190 nan 0.000 0.428 232 T N 5.954 120.444 114.554 -0.106 0.000 2.831 232 T HA 0.166 4.515 4.350 -0.000 0.000 0.291 232 T C 0.886 175.439 174.700 -0.245 0.000 0.981 232 T CA 0.377 62.394 62.100 -0.139 0.000 1.174 232 T CB -0.285 68.514 68.868 -0.114 0.000 0.929 232 T HN 0.754 nan 8.240 nan 0.000 0.532 233 R N 0.851 121.168 120.500 -0.306 0.000 3.872 233 R HA -0.120 4.220 4.340 -0.000 0.000 0.341 233 R C -0.464 175.538 176.300 -0.496 0.000 1.172 233 R CA 0.601 56.343 56.100 -0.596 0.000 0.901 233 R CB -0.873 28.899 30.300 -0.881 0.000 1.422 233 R HN 0.398 nan 8.270 nan 0.000 0.523 234 K N 0.580 120.791 120.400 -0.315 0.000 2.679 234 K HA 0.260 4.580 4.320 -0.000 0.000 0.188 234 K C -2.363 174.310 176.600 0.121 0.000 1.055 234 K CA -1.686 54.349 56.287 -0.419 0.000 1.006 234 K CB 1.546 33.696 32.500 -0.583 0.000 1.317 234 K HN 0.035 nan 8.250 nan 0.000 0.584 235 P HA -0.019 nan 4.420 nan 0.000 0.270 235 P C -0.040 177.443 177.300 0.305 0.000 1.227 235 P CA -0.006 63.273 63.100 0.297 0.000 0.788 235 P CB 0.477 32.357 31.700 0.299 0.000 0.926 236 T N 0.321 114.948 114.554 0.120 0.000 2.900 236 T HA 0.239 4.588 4.350 -0.000 0.000 0.307 236 T C 0.163 174.662 174.700 -0.335 0.000 1.065 236 T CA -0.055 61.958 62.100 -0.144 0.000 1.105 236 T CB 0.174 68.896 68.868 -0.243 0.000 0.979 236 T HN 0.125 nan 8.240 nan 0.000 0.544 237 V N 3.293 122.734 119.914 -0.788 0.000 2.540 237 V HA 0.563 4.683 4.120 -0.000 0.000 0.302 237 V C -0.886 174.716 176.094 -0.821 0.000 1.035 237 V CA -0.827 60.973 62.300 -0.833 0.000 0.873 237 V CB 1.157 31.973 31.823 -1.678 0.000 0.992 237 V HN 0.717 nan 8.190 nan 0.000 0.428 238 F N 0.786 120.567 119.950 -0.282 0.000 2.508 238 F HA 0.503 5.030 4.527 -0.000 0.000 0.325 238 F C 0.849 176.583 175.800 -0.111 0.000 1.090 238 F CA -0.768 57.137 58.000 -0.158 0.000 0.945 238 F CB 1.757 40.692 39.000 -0.109 0.000 1.156 238 F HN 0.314 nan 8.300 nan 0.000 0.463 239 T N 2.499 117.099 114.554 0.077 0.000 2.817 239 T HA 0.073 4.423 4.350 -0.000 0.000 0.295 239 T C 0.399 175.154 174.700 0.092 0.000 0.958 239 T CA -0.249 61.868 62.100 0.029 0.000 1.157 239 T CB -0.003 68.798 68.868 -0.112 0.000 0.898 239 T HN 0.435 nan 8.240 nan 0.000 0.536 240 R N 4.012 124.592 120.500 0.133 0.000 2.309 240 R HA 0.155 4.495 4.340 -0.000 0.000 0.331 240 R C 1.105 177.528 176.300 0.206 0.000 1.116 240 R CA -0.272 55.908 56.100 0.134 0.000 0.970 240 R CB -0.184 30.171 30.300 0.092 0.000 1.024 240 R HN 0.528 nan 8.270 nan 0.000 0.472 241 V N 2.821 122.816 119.914 0.135 0.000 2.380 241 V HA -0.312 3.808 4.120 -0.000 0.000 0.251 241 V C 2.240 178.423 176.094 0.147 0.000 1.063 241 V CA 2.374 64.757 62.300 0.138 0.000 1.055 241 V CB -0.407 31.428 31.823 0.021 0.000 0.657 241 V HN 0.916 nan 8.190 nan 0.000 0.455 242 S N 0.842 116.576 115.700 0.056 0.000 2.442 242 S HA -0.068 4.402 4.470 -0.000 0.000 0.236 242 S C 1.863 176.467 174.600 0.007 0.000 1.007 242 S CA 1.122 59.332 58.200 0.016 0.000 0.965 242 S CB -0.392 62.809 63.200 0.002 0.000 0.773 242 S HN 0.595 nan 8.310 nan 0.000 0.504 243 A N -0.250 122.566 122.820 -0.007 0.000 2.206 243 A HA 0.302 4.621 4.320 -0.000 0.000 0.211 243 A C 0.862 178.212 177.584 -0.389 0.000 1.158 243 A CA 0.278 52.180 52.037 -0.225 0.000 0.761 243 A CB -0.489 18.278 19.000 -0.387 0.000 0.801 243 A HN 0.663 nan 8.150 nan 0.000 0.473 244 Y N -1.220 119.115 120.300 0.059 0.000 2.706 244 Y HA 0.279 4.828 4.550 -0.000 0.000 0.255 244 Y C 1.352 177.350 175.900 0.163 0.000 1.163 244 Y CA -0.945 57.239 58.100 0.140 0.000 1.174 244 Y CB 0.315 38.873 38.460 0.163 0.000 1.200 244 Y HN 0.131 nan 8.280 nan 0.000 0.544 245 I N -0.729 119.936 120.570 0.159 0.000 2.394 245 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 245 I C 1.957 178.123 176.117 0.082 0.000 1.136 245 I CA 1.246 62.607 61.300 0.103 0.000 1.425 245 I CB -1.021 37.002 38.000 0.038 0.000 1.079 245 I HN 0.144 nan 8.210 nan 0.000 0.425 246 S N -0.306 115.446 115.700 0.086 0.000 2.387 246 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 246 S C 1.693 176.335 174.600 0.070 0.000 1.026 246 S CA 0.901 59.132 58.200 0.053 0.000 0.972 246 S CB -0.405 62.822 63.200 0.045 0.000 0.814 246 S HN 0.634 nan 8.310 nan 0.000 0.477 247 W N 2.420 123.720 121.300 -0.001 0.000 2.381 247 W HA 0.015 4.675 4.660 -0.000 0.000 0.301 247 W C 1.558 178.045 176.519 -0.054 0.000 1.205 247 W CA 0.808 58.141 57.345 -0.021 0.000 1.285 247 W CB -0.375 29.116 29.460 0.052 0.000 1.133 247 W HN 0.155 nan 8.180 nan 0.000 0.521 248 I N 1.299 121.913 120.570 0.074 0.000 2.163 248 I HA -0.405 3.765 4.170 -0.000 0.000 0.243 248 I C 2.193 178.090 176.117 -0.366 0.000 1.085 248 I CA 1.661 62.846 61.300 -0.191 0.000 1.347 248 I CB -0.777 37.232 38.000 0.015 0.000 1.044 248 I HN 0.066 nan 8.210 nan 0.000 0.408 249 N N 0.872 119.443 118.700 -0.216 0.000 2.188 249 N HA -0.132 4.607 4.740 -0.000 0.000 0.184 249 N C 1.531 176.879 175.510 -0.269 0.000 1.018 249 N CA 1.113 54.030 53.050 -0.221 0.000 0.858 249 N CB -0.528 37.886 38.487 -0.122 0.000 0.989 249 N HN 0.378 nan 8.380 nan 0.000 0.426 250 N N 0.606 119.146 118.700 -0.267 0.000 2.309 250 N HA -0.047 4.693 4.740 -0.000 0.000 0.182 250 N C 1.742 177.022 175.510 -0.384 0.000 1.018 250 N CA 0.390 53.280 53.050 -0.266 0.000 0.876 250 N CB 0.001 38.363 38.487 -0.208 0.000 0.972 250 N HN 0.070 nan 8.380 nan 0.000 0.434 251 V N 1.194 120.743 119.914 -0.608 0.000 2.407 251 V HA -0.073 4.047 4.120 -0.000 0.000 0.245 251 V C 2.204 177.932 176.094 -0.611 0.000 1.041 251 V CA 0.901 62.807 62.300 -0.658 0.000 1.040 251 V CB -0.259 30.970 31.823 -0.990 0.000 0.671 251 V HN 0.139 nan 8.190 nan 0.000 0.455 252 I N 0.855 120.984 120.570 -0.735 0.000 2.361 252 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 252 I C 2.552 178.486 176.117 -0.305 0.000 1.133 252 I CA 1.443 62.298 61.300 -0.742 0.000 1.413 252 I CB -0.452 37.099 38.000 -0.749 0.000 1.073 252 I HN 0.259 nan 8.210 nan 0.000 0.424 253 A N -0.239 122.434 122.820 -0.246 0.000 2.066 253 A HA -0.118 4.201 4.320 -0.000 0.000 0.218 253 A C 2.430 179.957 177.584 -0.095 0.000 1.157 253 A CA 1.755 53.711 52.037 -0.136 0.000 0.670 253 A CB -0.443 18.480 19.000 -0.128 0.000 0.804 253 A HN 0.391 nan 8.150 nan 0.000 0.453 254 S N 0.453 116.080 115.700 -0.121 0.000 2.348 254 S HA -0.010 4.460 4.470 -0.000 0.000 0.219 254 S C 1.032 175.635 174.600 0.004 0.000 1.033 254 S CA 0.369 58.530 58.200 -0.064 0.000 0.974 254 S CB -0.227 62.922 63.200 -0.085 0.000 0.868 254 S HN 0.663 nan 8.310 nan 0.000 0.459 255 N N 0.000 118.736 118.700 0.059 0.000 1.763 255 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 255 N CA 0.000 53.162 53.050 0.187 0.000 0.885 255 N CB 0.000 38.709 38.487 0.369 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667