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 2fob_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 0.000 176.113 176.094 0.032 0.000 1.182 16 V CA 0.000 62.316 62.300 0.026 0.000 1.235 16 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 17 V N 3.325 123.261 119.914 0.037 0.000 2.465 17 V HA 0.719 4.838 4.120 -0.001 0.000 0.279 17 V C 1.297 177.413 176.094 0.036 0.000 1.045 17 V CA 0.915 63.237 62.300 0.037 0.000 0.938 17 V CB 1.155 33.000 31.823 0.036 0.000 0.986 17 V HN 1.633 nan 8.190 nan 0.000 0.467 18 G N 3.504 112.325 108.800 0.036 0.000 2.176 18 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.252 18 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.252 18 G C 0.423 175.352 174.900 0.049 0.000 1.024 18 G CA 0.139 45.263 45.100 0.040 0.000 0.755 18 G HN 1.308 nan 8.290 nan 0.000 0.507 19 G N -1.906 106.922 108.800 0.046 0.000 2.642 19 G HA2 0.827 4.786 3.960 -0.001 0.000 0.291 19 G HA3 0.827 4.786 3.960 -0.001 0.000 0.291 19 G C -0.243 174.691 174.900 0.056 0.000 1.345 19 G CA 0.407 45.541 45.100 0.056 0.000 1.043 19 G HN 0.974 nan 8.290 nan 0.000 0.528 20 T N -1.354 113.239 114.554 0.065 0.000 2.883 20 T HA 0.398 4.748 4.350 -0.001 0.000 0.301 20 T C -0.865 173.869 174.700 0.058 0.000 1.158 20 T CA -0.523 61.615 62.100 0.062 0.000 1.007 20 T CB 1.713 70.627 68.868 0.077 0.000 1.186 20 T HN 0.534 nan 8.240 nan 0.000 0.499 21 E N 1.762 121.995 120.200 0.056 0.000 2.417 21 E HA 0.454 4.804 4.350 -0.001 0.000 0.261 21 E C -0.042 176.622 176.600 0.106 0.000 1.000 21 E CA -0.445 55.996 56.400 0.068 0.000 0.919 21 E CB 0.569 30.321 29.700 0.087 0.000 0.955 21 E HN 0.709 nan 8.360 nan 0.000 0.455 22 A N 4.428 127.331 122.820 0.139 0.000 2.351 22 A HA 0.082 4.402 4.320 -0.001 0.000 0.257 22 A C 0.082 177.759 177.584 0.154 0.000 1.087 22 A CA -0.387 51.760 52.037 0.184 0.000 0.798 22 A CB 0.672 19.850 19.000 0.298 0.000 1.033 22 A HN 0.820 nan 8.150 nan 0.000 0.488 23 Q N 0.902 120.715 119.800 0.021 0.000 2.330 23 Q HA 0.133 4.473 4.340 -0.001 0.000 0.279 23 Q C 0.528 176.444 176.000 -0.140 0.000 1.024 23 Q CA -0.207 55.551 55.803 -0.076 0.000 0.900 23 Q CB 0.429 29.087 28.738 -0.133 0.000 1.221 23 Q HN 0.724 nan 8.270 nan 0.000 0.396 24 R N 3.505 123.788 120.500 -0.361 0.000 2.538 24 R HA -0.096 4.244 4.340 -0.001 0.000 0.282 24 R C -0.501 175.672 176.300 -0.212 0.000 1.009 24 R CA 1.026 56.759 56.100 -0.612 0.000 1.063 24 R CB -0.264 29.554 30.300 -0.803 0.000 0.945 24 R HN 0.963 nan 8.270 nan 0.000 0.414 25 N N 0.656 119.325 118.700 -0.051 0.000 2.741 25 N HA -0.257 4.483 4.740 -0.001 0.000 0.250 25 N C 0.047 175.531 175.510 -0.042 0.000 1.115 25 N CA 1.026 54.099 53.050 0.038 0.000 0.724 25 N CB -0.890 37.654 38.487 0.096 0.000 1.090 25 N HN 0.861 nan 8.380 nan 0.000 0.558 26 S N -2.085 113.525 115.700 -0.150 0.000 2.527 26 S HA 0.020 4.489 4.470 -0.001 0.000 0.222 26 S C 0.160 174.356 174.600 -0.674 0.000 0.985 26 S CA 0.002 57.945 58.200 -0.429 0.000 0.921 26 S CB -0.125 62.734 63.200 -0.568 0.000 0.772 26 S HN 0.477 nan 8.310 nan 0.000 0.529 27 W N 2.508 123.732 121.300 -0.127 0.000 2.148 27 W HA 0.438 5.098 4.660 -0.000 0.000 0.288 27 W C -2.116 174.388 176.519 -0.025 0.000 0.920 27 W CA -2.040 55.205 57.345 -0.167 0.000 1.904 27 W CB 1.004 30.318 29.460 -0.243 0.000 2.083 27 W HN 0.066 nan 8.180 nan 0.000 0.398 28 P HA -0.218 nan 4.420 nan 0.000 0.223 28 P C 1.354 178.754 177.300 0.167 0.000 1.144 28 P CA 1.805 64.988 63.100 0.139 0.000 0.783 28 P CB 0.200 31.944 31.700 0.073 0.000 0.771 29 S N -2.195 113.627 115.700 0.205 0.000 2.548 29 S HA 0.021 4.491 4.470 -0.001 0.000 0.215 29 S C 1.081 175.812 174.600 0.219 0.000 0.976 29 S CA -0.369 57.950 58.200 0.198 0.000 0.908 29 S CB -0.666 62.660 63.200 0.210 0.000 0.781 29 S HN 0.072 nan 8.310 nan 0.000 0.519 30 Q N 2.010 121.967 119.800 0.262 0.000 2.297 30 Q HA 0.490 4.830 4.340 -0.001 0.000 0.267 30 Q C -0.410 175.770 176.000 0.299 0.000 1.006 30 Q CA -0.275 55.684 55.803 0.260 0.000 0.896 30 Q CB 0.315 29.185 28.738 0.220 0.000 1.186 30 Q HN 0.619 nan 8.270 nan 0.000 0.392 31 I N -0.143 120.603 120.570 0.293 0.000 2.957 31 I HA 0.698 4.868 4.170 -0.001 0.000 0.310 31 I C -0.706 175.623 176.117 0.353 0.000 1.063 31 I CA -0.808 60.651 61.300 0.265 0.000 1.033 31 I CB 2.423 40.506 38.000 0.139 0.000 1.230 31 I HN 0.445 nan 8.210 nan 0.000 0.447 32 S N 3.434 119.239 115.700 0.175 0.000 2.456 32 S HA 0.684 5.153 4.470 -0.001 0.000 0.316 32 S C -0.970 173.679 174.600 0.082 0.000 1.089 32 S CA -0.559 57.716 58.200 0.126 0.000 1.101 32 S CB 0.664 63.696 63.200 -0.280 0.000 0.995 32 S HN 0.723 nan 8.310 nan 0.000 0.468 33 L N 5.936 127.201 121.223 0.070 0.000 2.264 33 L HA 0.557 4.896 4.340 -0.001 0.000 0.289 33 L C -0.498 176.430 176.870 0.096 0.000 1.044 33 L CA 0.386 55.257 54.840 0.052 0.000 0.807 33 L CB 1.046 43.095 42.059 -0.016 0.000 1.192 33 L HN 0.760 nan 8.230 nan 0.000 0.425 34 Q N 4.309 124.247 119.800 0.230 0.000 2.399 34 Q HA 0.522 4.862 4.340 -0.001 0.000 0.276 34 Q C -1.652 174.686 176.000 0.564 0.000 1.098 34 Q CA -0.793 55.199 55.803 0.314 0.000 0.827 34 Q CB 2.486 31.359 28.738 0.225 0.000 1.386 34 Q HN 0.640 nan 8.270 nan 0.000 0.443 35 Y N -2.048 118.466 120.300 0.356 0.000 2.562 35 Y HA 0.647 5.197 4.550 -0.001 0.000 0.343 35 Y C -0.822 175.033 175.900 -0.075 0.000 1.025 35 Y CA -1.480 56.689 58.100 0.115 0.000 1.082 35 Y CB 1.237 39.602 38.460 -0.158 0.000 1.264 35 Y HN 0.539 nan 8.280 nan 0.000 0.478 36 R N 1.644 121.851 120.500 -0.489 0.000 2.308 36 R HA 0.476 4.816 4.340 -0.001 0.000 0.305 36 R C -0.893 175.120 176.300 -0.478 0.000 1.053 36 R CA -0.190 55.297 56.100 -1.021 0.000 0.957 36 R CB 0.792 30.323 30.300 -1.283 0.000 1.022 36 R HN 0.818 nan 8.270 nan 0.000 0.461 37 S N 3.437 118.843 115.700 -0.489 0.000 2.532 37 S HA 0.466 4.935 4.470 -0.001 0.000 0.256 37 S C 0.393 174.851 174.600 -0.237 0.000 1.298 37 S CA 0.374 58.437 58.200 -0.229 0.000 1.166 37 S CB 0.606 63.703 63.200 -0.172 0.000 1.022 37 S HN 1.049 nan 8.310 nan 0.000 0.480 38 G N 3.873 112.551 108.800 -0.203 0.000 2.595 38 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.297 38 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.297 38 G C 0.863 175.630 174.900 -0.222 0.000 1.181 38 G CA 0.713 45.712 45.100 -0.169 0.000 0.963 38 G HN 1.731 nan 8.290 nan 0.000 0.541 39 S N 0.019 115.605 115.700 -0.190 0.000 2.593 39 S HA 0.619 5.089 4.470 -0.001 0.000 0.236 39 S C 0.620 175.098 174.600 -0.202 0.000 0.991 39 S CA 1.006 59.099 58.200 -0.178 0.000 0.963 39 S CB 0.198 63.341 63.200 -0.095 0.000 0.865 39 S HN 2.059 nan 8.310 nan 0.000 0.488 40 S N -0.335 115.197 115.700 -0.281 0.000 2.677 40 S HA 0.830 5.300 4.470 -0.001 0.000 0.304 40 S C -1.360 172.971 174.600 -0.448 0.000 1.108 40 S CA -0.980 57.087 58.200 -0.222 0.000 0.944 40 S CB 0.487 63.619 63.200 -0.113 0.000 1.127 40 S HN 0.467 nan 8.310 nan 0.000 0.511 41 W N -0.143 121.061 121.300 -0.161 0.000 2.689 41 W HA 0.763 5.423 4.660 -0.000 0.000 0.340 41 W C -0.216 176.143 176.519 -0.267 0.000 1.060 41 W CA -0.571 56.642 57.345 -0.221 0.000 1.218 41 W CB 2.128 31.506 29.460 -0.137 0.000 1.410 41 W HN 1.000 nan 8.180 nan 0.000 0.528 42 A N 1.450 124.132 122.820 -0.230 0.000 2.393 42 A HA 0.482 4.801 4.320 -0.001 0.000 0.306 42 A C -1.610 175.927 177.584 -0.079 0.000 1.050 42 A CA -0.825 51.067 52.037 -0.242 0.000 0.724 42 A CB 0.690 19.407 19.000 -0.473 0.000 1.248 42 A HN 0.760 nan 8.150 nan 0.000 0.424 43 H N 0.992 120.062 119.070 0.001 0.000 2.764 43 H HA 0.434 4.990 4.556 -0.001 0.000 0.341 43 H C 0.883 176.339 175.328 0.214 0.000 1.072 43 H CA 1.679 57.771 56.048 0.073 0.000 1.444 43 H CB 1.254 31.008 29.762 -0.014 0.000 1.458 43 H HN 0.580 nan 8.280 nan 0.000 0.572 44 T N 2.732 117.108 114.554 -0.297 0.000 2.980 44 T HA 0.254 4.604 4.350 -0.001 0.000 0.252 44 T C -0.391 174.175 174.700 -0.223 0.000 0.962 44 T CA 0.504 62.579 62.100 -0.042 0.000 0.932 44 T CB 0.135 69.160 68.868 0.263 0.000 1.188 44 T HN 0.615 nan 8.240 nan 0.000 0.500 45 c N -0.050 118.281 118.600 -0.448 0.000 3.318 45 c HA 0.816 5.386 4.570 -0.001 0.000 0.322 45 c C 0.742 174.827 174.090 -0.008 0.000 1.398 45 c CA -0.934 55.296 56.329 -0.164 0.000 1.339 45 c CB 1.231 43.674 42.510 -0.111 0.000 1.668 45 c HN 0.559 nan 8.230 nan 0.000 0.462 46 G N -0.453 108.437 108.800 0.151 0.000 2.613 46 G HA2 0.825 4.784 3.960 -0.001 0.000 0.303 46 G HA3 0.825 4.784 3.960 -0.001 0.000 0.303 46 G C -0.344 174.626 174.900 0.116 0.000 1.312 46 G CA 0.139 45.392 45.100 0.255 0.000 1.036 46 G HN 1.478 nan 8.290 nan 0.000 0.513 47 G N -2.351 106.528 108.800 0.133 0.000 2.451 47 G HA2 0.529 4.489 3.960 -0.001 0.000 0.292 47 G HA3 0.529 4.489 3.960 -0.001 0.000 0.292 47 G C -1.417 173.542 174.900 0.099 0.000 1.427 47 G CA -0.372 44.772 45.100 0.074 0.000 0.792 47 G HN 0.722 nan 8.290 nan 0.000 0.498 48 T N 0.586 115.188 114.554 0.080 0.000 2.841 48 T HA 0.466 4.816 4.350 -0.001 0.000 0.285 48 T C -0.709 174.052 174.700 0.102 0.000 0.991 48 T CA -0.383 61.776 62.100 0.098 0.000 0.966 48 T CB 1.705 70.617 68.868 0.074 0.000 0.962 48 T HN 0.588 nan 8.240 nan 0.000 0.438 49 L N 5.588 126.881 121.223 0.115 0.000 2.385 49 L HA 0.417 4.757 4.340 -0.001 0.000 0.281 49 L C 0.898 177.832 176.870 0.107 0.000 1.106 49 L CA 0.140 55.045 54.840 0.109 0.000 0.856 49 L CB -0.187 41.933 42.059 0.102 0.000 1.186 49 L HN 0.776 nan 8.230 nan 0.000 0.453 50 I N 0.899 121.537 120.570 0.114 0.000 4.035 50 I HA 0.403 4.573 4.170 -0.001 0.000 0.321 50 I C 0.423 176.597 176.117 0.094 0.000 1.289 50 I CA -0.109 61.245 61.300 0.090 0.000 1.236 50 I CB -0.016 38.020 38.000 0.059 0.000 1.076 50 I HN 0.398 nan 8.210 nan 0.000 0.418 51 R N 0.977 121.565 120.500 0.147 0.000 2.764 51 R HA 0.349 4.689 4.340 -0.001 0.000 0.270 51 R C 0.101 176.485 176.300 0.140 0.000 1.014 51 R CA -0.581 55.614 56.100 0.159 0.000 0.904 51 R CB 1.176 31.640 30.300 0.273 0.000 1.236 51 R HN 0.056 nan 8.270 nan 0.000 0.466 52 Q N 0.501 120.362 119.800 0.102 0.000 2.297 52 Q HA -0.166 4.174 4.340 -0.001 0.000 0.208 52 Q C 0.562 176.582 176.000 0.034 0.000 0.981 52 Q CA 2.006 57.845 55.803 0.059 0.000 0.876 52 Q CB 0.035 28.796 28.738 0.040 0.000 0.921 52 Q HN 0.577 nan 8.270 nan 0.000 0.446 53 N N -2.596 116.130 118.700 0.043 0.000 2.299 53 N HA 0.134 4.873 4.740 -0.001 0.000 0.246 53 N C -1.099 174.255 175.510 -0.261 0.000 1.254 53 N CA -0.437 52.547 53.050 -0.110 0.000 0.879 53 N CB 0.521 38.900 38.487 -0.180 0.000 1.214 53 N HN 0.003 nan 8.380 nan 0.000 0.510 54 W N 0.960 122.251 121.300 -0.016 0.000 2.998 54 W HA 0.582 5.241 4.660 -0.001 0.000 0.335 54 W C -1.015 175.494 176.519 -0.016 0.000 1.110 54 W CA -0.716 56.614 57.345 -0.025 0.000 1.230 54 W CB 1.882 31.318 29.460 -0.040 0.000 1.405 54 W HN -0.304 nan 8.180 nan 0.000 0.493 55 V N 4.523 124.581 119.914 0.239 0.000 2.680 55 V HA 0.489 4.608 4.120 -0.001 0.000 0.309 55 V C -0.313 175.862 176.094 0.136 0.000 1.052 55 V CA -1.174 61.211 62.300 0.141 0.000 0.908 55 V CB 1.921 33.784 31.823 0.066 0.000 1.001 55 V HN 0.600 nan 8.190 nan 0.000 0.431 56 M N 4.069 123.724 119.600 0.092 0.000 2.205 56 M HA 0.665 5.145 4.480 -0.001 0.000 0.344 56 M C -0.479 175.831 176.300 0.017 0.000 1.085 56 M CA 0.352 55.690 55.300 0.062 0.000 1.001 56 M CB 1.587 34.221 32.600 0.055 0.000 1.626 56 M HN 0.833 nan 8.290 nan 0.000 0.442 57 T N 2.617 117.155 114.554 -0.027 0.000 2.647 57 T HA 0.812 5.162 4.350 -0.001 0.000 0.295 57 T C -1.500 173.100 174.700 -0.167 0.000 1.126 57 T CA -0.391 61.654 62.100 -0.091 0.000 1.040 57 T CB 1.385 70.179 68.868 -0.124 0.000 1.472 57 T HN 0.831 nan 8.240 nan 0.000 0.500 58 A N 0.433 123.094 122.820 -0.266 0.000 2.316 58 A HA 0.731 5.051 4.320 -0.001 0.000 0.284 58 A C 1.479 178.753 177.584 -0.516 0.000 1.115 58 A CA 0.257 52.056 52.037 -0.397 0.000 0.812 58 A CB 0.289 18.983 19.000 -0.511 0.000 1.064 58 A HN 1.183 nan 8.150 nan 0.000 0.489 59 A N 1.009 123.424 122.820 -0.675 0.000 1.933 59 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 59 A C 1.768 178.930 177.584 -0.704 0.000 1.175 59 A CA 1.760 53.289 52.037 -0.846 0.000 0.628 59 A CB -1.020 17.055 19.000 -1.541 0.000 0.814 59 A HN 1.090 nan 8.150 nan 0.000 0.444 60 H N -1.935 116.750 119.070 -0.643 0.000 2.561 60 H HA -0.040 4.516 4.556 -0.000 0.000 0.278 60 H C 1.657 176.961 175.328 -0.041 0.000 1.014 60 H CA 1.254 57.240 56.048 -0.104 0.000 1.211 60 H CB -0.624 29.201 29.762 0.106 0.000 1.365 60 H HN 0.426 nan 8.280 nan 0.000 0.594 61 c N 1.260 119.593 118.600 -0.445 0.000 2.485 61 c HA 0.039 4.609 4.570 -0.001 0.000 0.277 61 c C 2.237 176.223 174.090 -0.174 0.000 1.376 61 c CA 0.603 56.761 56.329 -0.287 0.000 1.759 61 c CB -0.337 41.949 42.510 -0.373 0.000 1.970 61 c HN 0.656 nan 8.230 nan 0.000 0.509 62 V N -3.113 116.675 119.914 -0.210 0.000 3.006 62 V HA 0.310 4.430 4.120 -0.001 0.000 0.357 62 V C 0.776 176.915 176.094 0.075 0.000 1.377 62 V CA 0.387 62.586 62.300 -0.168 0.000 1.198 62 V CB -0.536 31.065 31.823 -0.369 0.000 1.216 62 V HN 0.181 nan 8.190 nan 0.000 0.520 63 D N 1.719 122.199 120.400 0.134 0.000 2.183 63 D HA 0.026 4.666 4.640 -0.001 0.000 0.203 63 D C 1.210 177.624 176.300 0.191 0.000 0.969 63 D CA 0.837 54.967 54.000 0.216 0.000 0.842 63 D CB 0.299 41.279 40.800 0.300 0.000 0.957 63 D HN 0.526 nan 8.370 nan 0.000 0.484 64 R N 0.929 121.542 120.500 0.188 0.000 2.500 64 R HA 0.245 4.584 4.340 -0.001 0.000 0.275 64 R C 0.160 176.546 176.300 0.143 0.000 1.051 64 R CA -0.238 55.938 56.100 0.127 0.000 1.088 64 R CB 0.832 31.163 30.300 0.051 0.000 1.063 64 R HN 0.006 nan 8.270 nan 0.000 0.511 65 E N 3.316 123.553 120.200 0.061 0.000 1.932 65 E HA 0.136 4.486 4.350 -0.001 0.000 0.259 65 E C -0.435 176.125 176.600 -0.068 0.000 1.099 65 E CA 0.015 56.439 56.400 0.040 0.000 0.970 65 E CB 0.232 29.953 29.700 0.035 0.000 1.143 65 E HN 0.245 nan 8.360 nan 0.000 0.441 66 L N 0.365 121.463 121.223 -0.207 0.000 2.256 66 L HA 0.469 4.809 4.340 -0.001 0.000 0.261 66 L C 0.412 176.974 176.870 -0.514 0.000 1.022 66 L CA -1.069 53.517 54.840 -0.423 0.000 0.828 66 L CB 1.825 43.487 42.059 -0.661 0.000 1.374 66 L HN 0.065 nan 8.230 nan 0.000 0.436 67 T N 1.002 115.328 114.554 -0.380 0.000 2.743 67 T HA 0.524 4.873 4.350 -0.001 0.000 0.293 67 T C -0.682 173.936 174.700 -0.137 0.000 0.945 67 T CA -0.031 61.971 62.100 -0.165 0.000 1.030 67 T CB 0.025 68.851 68.868 -0.070 0.000 0.912 67 T HN 0.087 nan 8.240 nan 0.000 0.483 68 F N 2.700 122.807 119.950 0.262 0.000 2.523 68 F HA 0.713 5.239 4.527 -0.001 0.000 0.329 68 F C 0.734 176.688 175.800 0.256 0.000 1.061 68 F CA -1.195 56.983 58.000 0.297 0.000 0.967 68 F CB 1.516 40.612 39.000 0.161 0.000 1.218 68 F HN 0.437 nan 8.300 nan 0.000 0.480 69 R N 0.070 120.799 120.500 0.382 0.000 2.668 69 R HA 0.856 5.196 4.340 -0.001 0.000 0.272 69 R C -2.530 173.793 176.300 0.038 0.000 1.019 69 R CA -0.878 55.251 56.100 0.048 0.000 0.894 69 R CB 1.674 31.720 30.300 -0.423 0.000 1.228 69 R HN 0.438 nan 8.270 nan 0.000 0.460 70 V N 2.342 122.248 119.914 -0.013 0.000 2.513 70 V HA 0.497 4.616 4.120 -0.001 0.000 0.299 70 V C -0.637 175.408 176.094 -0.082 0.000 1.035 70 V CA -0.736 61.552 62.300 -0.020 0.000 0.889 70 V CB 1.997 33.814 31.823 -0.011 0.000 0.988 70 V HN 0.591 nan 8.190 nan 0.000 0.440 71 V N 5.389 125.236 119.914 -0.111 0.000 2.444 71 V HA 0.549 4.669 4.120 -0.001 0.000 0.294 71 V C -0.160 175.840 176.094 -0.156 0.000 1.022 71 V CA -0.612 61.533 62.300 -0.257 0.000 0.850 71 V CB 1.734 33.355 31.823 -0.337 0.000 0.992 71 V HN 0.734 nan 8.190 nan 0.000 0.426 72 V N 1.585 121.406 119.914 -0.156 0.000 2.850 72 V HA 1.002 5.121 4.120 -0.001 0.000 0.315 72 V C 1.018 177.093 176.094 -0.031 0.000 1.064 72 V CA 0.111 62.394 62.300 -0.029 0.000 0.979 72 V CB 1.157 32.983 31.823 0.003 0.000 1.039 72 V HN 1.527 nan 8.190 nan 0.000 0.452 73 G N 1.097 109.944 108.800 0.078 0.000 2.153 73 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.252 73 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.252 73 G C 0.047 174.985 174.900 0.064 0.000 0.994 73 G CA 0.687 45.847 45.100 0.101 0.000 0.698 73 G HN 1.386 nan 8.290 nan 0.000 0.521 74 E N -0.863 119.402 120.200 0.107 0.000 2.349 74 E HA 0.629 4.979 4.350 -0.001 0.000 0.265 74 E C 0.843 177.693 176.600 0.417 0.000 1.064 74 E CA -0.260 56.215 56.400 0.124 0.000 0.886 74 E CB 0.718 30.372 29.700 -0.077 0.000 1.036 74 E HN 0.437 nan 8.360 nan 0.000 0.413 75 H N 2.013 121.235 119.070 0.255 0.000 1.855 75 H HA 0.308 4.864 4.556 -0.000 0.000 0.178 75 H C -0.652 174.910 175.328 0.391 0.000 0.923 75 H CA -0.006 56.246 56.048 0.341 0.000 0.993 75 H CB 0.360 30.207 29.762 0.142 0.000 1.078 75 H HN 0.403 nan 8.280 nan 0.000 0.349 76 N N 1.620 120.395 118.700 0.125 0.000 2.469 76 N HA 0.112 4.851 4.740 -0.001 0.000 0.253 76 N C 0.667 176.161 175.510 -0.026 0.000 0.970 76 N CA -0.069 53.002 53.050 0.036 0.000 0.940 76 N CB 1.115 39.644 38.487 0.069 0.000 1.128 76 N HN 0.423 nan 8.380 nan 0.000 0.503 77 L N 2.438 123.587 121.223 -0.125 0.000 2.191 77 L HA -0.104 4.236 4.340 -0.001 0.000 0.212 77 L C 1.151 177.971 176.870 -0.084 0.000 1.103 77 L CA 0.883 55.594 54.840 -0.214 0.000 0.769 77 L CB -0.097 41.768 42.059 -0.323 0.000 0.908 77 L HN 0.507 nan 8.230 nan 0.000 0.438 78 N N -1.039 117.640 118.700 -0.035 0.000 2.254 78 N HA 0.090 4.830 4.740 -0.001 0.000 0.190 78 N C 0.099 175.614 175.510 0.007 0.000 1.107 78 N CA 0.236 53.281 53.050 -0.008 0.000 0.869 78 N CB 0.754 39.241 38.487 0.001 0.000 0.983 78 N HN 0.459 nan 8.380 nan 0.000 0.487 79 Q N 0.341 120.150 119.800 0.015 0.000 2.433 79 Q HA 0.284 4.624 4.340 -0.001 0.000 0.279 79 Q C -1.036 174.984 176.000 0.033 0.000 1.105 79 Q CA -0.881 54.937 55.803 0.025 0.000 0.815 79 Q CB 1.839 30.596 28.738 0.032 0.000 1.403 79 Q HN -0.071 nan 8.270 nan 0.000 0.435 80 N N 0.551 119.269 118.700 0.030 0.000 2.420 80 N HA 0.042 4.782 4.740 -0.001 0.000 0.262 80 N C -0.422 175.100 175.510 0.018 0.000 1.144 80 N CA 0.367 53.436 53.050 0.032 0.000 0.952 80 N CB 0.468 38.971 38.487 0.027 0.000 1.081 80 N HN 0.499 nan 8.380 nan 0.000 0.480 81 N N 2.384 121.088 118.700 0.008 0.000 2.373 81 N HA 0.172 4.912 4.740 -0.001 0.000 0.181 81 N C 0.723 176.182 175.510 -0.086 0.000 1.082 81 N CA 0.441 53.477 53.050 -0.023 0.000 0.885 81 N CB 0.450 38.934 38.487 -0.007 0.000 0.977 81 N HN 0.729 nan 8.380 nan 0.000 0.462 82 G N 0.474 109.235 108.800 -0.063 0.000 2.160 82 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.251 82 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.251 82 G C 0.745 175.551 174.900 -0.156 0.000 1.008 82 G CA 1.088 46.145 45.100 -0.072 0.000 0.724 82 G HN 0.480 nan 8.290 nan 0.000 0.514 83 T N -3.309 111.114 114.554 -0.219 0.000 3.087 83 T HA 0.439 4.788 4.350 -0.001 0.000 0.283 83 T C 0.391 175.025 174.700 -0.110 0.000 0.956 83 T CA 0.576 62.462 62.100 -0.356 0.000 0.894 83 T CB 0.829 69.177 68.868 -0.866 0.000 1.160 83 T HN 0.341 nan 8.240 nan 0.000 0.532 84 E N 1.844 121.979 120.200 -0.109 0.000 2.373 84 E HA 0.551 4.900 4.350 -0.001 0.000 0.263 84 E C -0.322 176.154 176.600 -0.207 0.000 1.073 84 E CA -0.117 56.160 56.400 -0.206 0.000 0.894 84 E CB 0.583 30.079 29.700 -0.340 0.000 1.008 84 E HN 0.412 nan 8.360 nan 0.000 0.420 85 Q N 1.349 120.943 119.800 -0.345 0.000 2.285 85 Q HA 0.347 4.687 4.340 -0.001 0.000 0.269 85 Q C -1.440 174.322 176.000 -0.396 0.000 1.030 85 Q CA -0.615 55.060 55.803 -0.213 0.000 0.788 85 Q CB 1.584 30.276 28.738 -0.076 0.000 1.266 85 Q HN 0.516 nan 8.270 nan 0.000 0.438 86 Y N 0.679 120.932 120.300 -0.079 0.000 2.341 86 Y HA 0.635 5.184 4.550 -0.001 0.000 0.337 86 Y C -0.219 175.611 175.900 -0.116 0.000 1.014 86 Y CA -0.874 57.145 58.100 -0.134 0.000 1.111 86 Y CB 1.834 40.176 38.460 -0.196 0.000 1.194 86 Y HN 0.342 nan 8.280 nan 0.000 0.462 87 V N 2.604 122.517 119.914 -0.002 0.000 2.888 87 V HA 0.840 4.960 4.120 -0.001 0.000 0.309 87 V C -0.062 176.015 176.094 -0.029 0.000 1.114 87 V CA -0.524 61.765 62.300 -0.018 0.000 0.940 87 V CB 1.946 33.752 31.823 -0.029 0.000 1.021 87 V HN 0.893 nan 8.190 nan 0.000 0.426 88 G N 3.342 112.132 108.800 -0.016 0.000 2.616 88 G HA2 0.517 4.477 3.960 -0.001 0.000 0.268 88 G HA3 0.517 4.477 3.960 -0.001 0.000 0.268 88 G C -0.815 174.091 174.900 0.011 0.000 1.213 88 G CA -0.397 44.711 45.100 0.014 0.000 0.926 88 G HN 0.914 nan 8.290 nan 0.000 0.523 89 V N 0.455 120.401 119.914 0.054 0.000 2.357 89 V HA 0.230 4.350 4.120 -0.001 0.000 0.284 89 V C 0.975 177.077 176.094 0.013 0.000 1.018 89 V CA -0.299 62.017 62.300 0.027 0.000 0.841 89 V CB 1.179 33.059 31.823 0.095 0.000 0.991 89 V HN 0.986 nan 8.190 nan 0.000 0.437 90 Q N 4.070 123.836 119.800 -0.058 0.000 2.204 90 Q HA 0.151 4.491 4.340 -0.001 0.000 0.198 90 Q C 0.755 176.725 176.000 -0.050 0.000 0.946 90 Q CA 0.993 56.760 55.803 -0.059 0.000 0.859 90 Q CB 0.514 29.186 28.738 -0.110 0.000 0.946 90 Q HN 0.662 nan 8.270 nan 0.000 0.474 91 K N 0.132 120.479 120.400 -0.088 0.000 2.523 91 K HA 0.455 4.775 4.320 -0.001 0.000 0.257 91 K C -1.735 174.856 176.600 -0.015 0.000 0.932 91 K CA -0.523 55.738 56.287 -0.043 0.000 0.812 91 K CB 1.634 34.097 32.500 -0.062 0.000 1.326 91 K HN 0.050 nan 8.250 nan 0.000 0.433 92 I N 3.788 124.385 120.570 0.045 0.000 2.410 92 I HA 0.282 4.452 4.170 -0.001 0.000 0.286 92 I C -0.885 175.296 176.117 0.107 0.000 1.009 92 I CA -1.119 60.219 61.300 0.063 0.000 1.111 92 I CB 1.982 40.013 38.000 0.051 0.000 1.262 92 I HN 0.204 nan 8.210 nan 0.000 0.443 93 V N 7.416 127.423 119.914 0.155 0.000 2.293 93 V HA 0.310 4.430 4.120 -0.001 0.000 0.275 93 V C 0.183 176.430 176.094 0.254 0.000 1.021 93 V CA -0.636 61.779 62.300 0.192 0.000 0.815 93 V CB 1.516 33.450 31.823 0.185 0.000 1.025 93 V HN 0.391 nan 8.190 nan 0.000 0.448 94 V N 3.866 123.905 119.914 0.208 0.000 2.644 94 V HA 0.277 4.397 4.120 -0.001 0.000 0.295 94 V C 0.592 176.818 176.094 0.219 0.000 1.053 94 V CA -0.705 61.701 62.300 0.175 0.000 0.987 94 V CB 1.364 33.266 31.823 0.132 0.000 1.006 94 V HN 0.825 nan 8.190 nan 0.000 0.472 95 H N 7.317 126.361 119.070 -0.044 0.000 3.034 95 H HA 0.046 4.602 4.556 -0.000 0.000 0.324 95 H C -1.468 173.794 175.328 -0.109 0.000 1.015 95 H CA -1.178 54.660 56.048 -0.350 0.000 1.429 95 H CB 1.630 31.003 29.762 -0.648 0.000 1.429 95 H HN 0.400 nan 8.280 nan 0.000 0.585 96 P HA -0.184 nan 4.420 nan 0.000 0.220 96 P C 0.422 177.704 177.300 -0.029 0.000 1.144 96 P CA 1.298 64.256 63.100 -0.237 0.000 0.800 96 P CB 0.060 31.502 31.700 -0.431 0.000 0.772 97 Y N -2.474 117.887 120.300 0.101 0.000 2.457 97 Y HA 0.150 4.700 4.550 -0.001 0.000 0.263 97 Y C 1.324 177.191 175.900 -0.055 0.000 1.164 97 Y CA -1.752 56.231 58.100 -0.195 0.000 1.274 97 Y CB -0.994 36.915 38.460 -0.918 0.000 1.097 97 Y HN 0.074 nan 8.280 nan 0.000 0.523 98 W N 3.060 124.439 121.300 0.132 0.000 2.322 98 W HA 0.018 4.677 4.660 -0.001 0.000 0.328 98 W C -0.600 175.975 176.519 0.093 0.000 1.395 98 W CA 0.427 57.850 57.345 0.130 0.000 1.267 98 W CB 0.300 29.823 29.460 0.104 0.000 1.259 98 W HN 0.143 nan 8.180 nan 0.000 0.560 99 N N 4.373 122.598 118.700 -0.792 0.000 2.569 99 N HA 0.003 4.743 4.740 -0.001 0.000 0.254 99 N C 0.851 175.570 175.510 -1.319 0.000 1.004 99 N CA -0.159 52.414 53.050 -0.794 0.000 0.904 99 N CB 1.359 39.618 38.487 -0.380 0.000 1.165 99 N HN 0.451 nan 8.380 nan 0.000 0.513 100 T N 1.673 115.523 114.554 -1.174 0.000 2.822 100 T HA -0.128 4.222 4.350 -0.001 0.000 0.270 100 T C 0.659 175.125 174.700 -0.391 0.000 1.064 100 T CA 1.433 63.122 62.100 -0.685 0.000 1.131 100 T CB -0.088 68.709 68.868 -0.118 0.000 0.858 100 T HN 0.555 nan 8.240 nan 0.000 0.483 101 D N 0.537 120.729 120.400 -0.346 0.000 2.340 101 D HA 0.093 4.733 4.640 -0.001 0.000 0.220 101 D C 0.224 176.389 176.300 -0.225 0.000 1.039 101 D CA 0.342 54.212 54.000 -0.217 0.000 0.866 101 D CB 0.210 40.916 40.800 -0.157 0.000 0.913 101 D HN 0.365 nan 8.370 nan 0.000 0.523 102 D N 0.737 120.949 120.400 -0.314 0.000 2.586 102 D HA -0.005 4.635 4.640 -0.001 0.000 0.254 102 D C 0.921 177.068 176.300 -0.255 0.000 1.248 102 D CA -0.358 53.496 54.000 -0.243 0.000 0.843 102 D CB 0.746 41.435 40.800 -0.184 0.000 1.332 102 D HN -0.251 nan 8.370 nan 0.000 0.523 103 V N 2.368 122.148 119.914 -0.223 0.000 2.594 103 V HA -0.138 3.982 4.120 -0.001 0.000 0.253 103 V C 2.030 178.060 176.094 -0.107 0.000 1.069 103 V CA 2.481 64.749 62.300 -0.054 0.000 1.082 103 V CB -0.178 31.593 31.823 -0.086 0.000 0.680 103 V HN 0.512 nan 8.190 nan 0.000 0.469 104 A N -0.586 122.070 122.820 -0.274 0.000 2.168 104 A HA 0.196 4.516 4.320 -0.001 0.000 0.215 104 A C 2.245 179.797 177.584 -0.054 0.000 1.152 104 A CA 1.387 53.290 52.037 -0.223 0.000 0.716 104 A CB -0.551 18.300 19.000 -0.249 0.000 0.794 104 A HN 0.788 nan 8.150 nan 0.000 0.465 105 A N -1.326 121.475 122.820 -0.031 0.000 2.119 105 A HA 0.450 4.770 4.320 -0.001 0.000 0.216 105 A C 1.594 179.185 177.584 0.011 0.000 1.152 105 A CA 1.433 53.481 52.037 0.018 0.000 0.708 105 A CB -0.804 18.223 19.000 0.044 0.000 0.805 105 A HN 2.008 nan 8.150 nan 0.000 0.460 106 G N -2.292 106.544 108.800 0.060 0.000 2.545 106 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.216 106 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.216 106 G C 0.156 175.140 174.900 0.140 0.000 1.314 106 G CA -0.033 45.051 45.100 -0.026 0.000 0.906 106 G HN 1.094 nan 8.290 nan 0.000 0.563 107 Y N -1.459 118.906 120.300 0.109 0.000 4.490 107 Y HA -0.160 4.390 4.550 -0.001 0.000 0.233 107 Y C 0.935 176.771 175.900 -0.108 0.000 1.101 107 Y CA 1.047 59.080 58.100 -0.111 0.000 2.010 107 Y CB -1.810 36.633 38.460 -0.029 0.000 1.622 107 Y HN 0.764 nan 8.280 nan 0.000 0.675 108 D N 1.681 122.064 120.400 -0.028 0.000 2.551 108 D HA 0.438 5.078 4.640 -0.001 0.000 0.223 108 D C -0.031 176.014 176.300 -0.425 0.000 1.144 108 D CA 0.450 54.233 54.000 -0.361 0.000 1.025 108 D CB -0.411 40.316 40.800 -0.121 0.000 1.085 108 D HN 0.471 nan 8.370 nan 0.000 0.506 109 I N 0.692 120.977 120.570 -0.474 0.000 2.775 109 I HA 0.645 4.815 4.170 -0.001 0.000 0.295 109 I C -1.897 174.097 176.117 -0.205 0.000 1.287 109 I CA -0.594 60.490 61.300 -0.359 0.000 1.029 109 I CB 1.776 39.485 38.000 -0.486 0.000 1.282 109 I HN 0.213 nan 8.210 nan 0.000 0.426 110 A N 7.165 129.951 122.820 -0.056 0.000 2.572 110 A HA 0.823 5.142 4.320 -0.001 0.000 0.295 110 A C -2.089 175.580 177.584 0.143 0.000 1.072 110 A CA -0.553 51.534 52.037 0.083 0.000 0.691 110 A CB 1.776 20.730 19.000 -0.077 0.000 1.291 110 A HN 0.615 nan 8.150 nan 0.000 0.404 111 L N 1.597 122.945 121.223 0.209 0.000 2.341 111 L HA 0.586 4.926 4.340 -0.001 0.000 0.278 111 L C -1.042 175.994 176.870 0.277 0.000 1.005 111 L CA -0.499 54.473 54.840 0.220 0.000 0.818 111 L CB 1.696 43.815 42.059 0.099 0.000 1.259 111 L HN 0.596 nan 8.230 nan 0.000 0.418 112 L N 3.613 124.979 121.223 0.238 0.000 2.305 112 L HA 0.550 4.890 4.340 -0.001 0.000 0.284 112 L C -0.090 176.694 176.870 -0.142 0.000 1.013 112 L CA -0.519 54.353 54.840 0.054 0.000 0.819 112 L CB 1.816 43.859 42.059 -0.027 0.000 1.227 112 L HN 0.575 nan 8.230 nan 0.000 0.417 113 R N 3.929 124.137 120.500 -0.488 0.000 2.221 113 R HA 0.505 4.845 4.340 -0.001 0.000 0.327 113 R C -0.723 175.282 176.300 -0.491 0.000 1.033 113 R CA -0.549 54.937 56.100 -1.023 0.000 0.887 113 R CB 0.664 30.250 30.300 -1.189 0.000 1.057 113 R HN 0.603 nan 8.270 nan 0.000 0.455 114 L N 3.809 124.783 121.223 -0.415 0.000 2.436 114 L HA 0.199 4.539 4.340 -0.001 0.000 0.265 114 L C 1.588 178.343 176.870 -0.192 0.000 1.168 114 L CA -0.254 54.456 54.840 -0.217 0.000 0.815 114 L CB 1.082 43.052 42.059 -0.149 0.000 1.109 114 L HN 0.817 nan 8.230 nan 0.000 0.462 115 A N 2.301 125.054 122.820 -0.112 0.000 1.972 115 A HA -0.065 4.255 4.320 -0.001 0.000 0.219 115 A C 0.792 178.330 177.584 -0.076 0.000 1.169 115 A CA 1.186 53.174 52.037 -0.082 0.000 0.635 115 A CB -0.101 18.875 19.000 -0.040 0.000 0.810 115 A HN 0.837 nan 8.150 nan 0.000 0.446 116 Q N -1.298 118.459 119.800 -0.071 0.000 2.456 116 Q HA 0.492 4.832 4.340 -0.001 0.000 0.284 116 Q C -1.253 174.713 176.000 -0.057 0.000 1.061 116 Q CA -0.706 55.065 55.803 -0.054 0.000 0.799 116 Q CB 1.928 30.648 28.738 -0.030 0.000 1.445 116 Q HN 0.150 nan 8.270 nan 0.000 0.411 117 S N 1.196 116.871 115.700 -0.041 0.000 2.523 117 S HA 0.300 4.770 4.470 -0.001 0.000 0.275 117 S C 0.245 174.836 174.600 -0.015 0.000 1.281 117 S CA -0.717 57.465 58.200 -0.028 0.000 1.050 117 S CB 0.578 63.770 63.200 -0.014 0.000 0.937 117 S HN 0.418 nan 8.310 nan 0.000 0.492 118 V N 2.131 122.040 119.914 -0.009 0.000 2.953 118 V HA 0.511 4.631 4.120 -0.001 0.000 0.304 118 V C 0.361 176.458 176.094 0.005 0.000 1.073 118 V CA -0.617 61.682 62.300 -0.002 0.000 1.064 118 V CB 0.593 32.417 31.823 0.001 0.000 1.047 118 V HN 0.695 nan 8.190 nan 0.000 0.478 119 T N 4.764 119.322 114.554 0.006 0.000 2.771 119 T HA 0.527 4.877 4.350 -0.001 0.000 0.291 119 T C -0.052 174.648 174.700 0.001 0.000 0.954 119 T CA -0.209 61.893 62.100 0.003 0.000 1.045 119 T CB 0.498 69.368 68.868 0.004 0.000 0.917 119 T HN 0.574 nan 8.240 nan 0.000 0.484 120 L N 4.969 126.188 121.223 -0.006 0.000 2.349 120 L HA 0.472 4.811 4.340 -0.001 0.000 0.275 120 L C 0.557 177.396 176.870 -0.050 0.000 1.115 120 L CA -0.472 54.359 54.840 -0.014 0.000 0.820 120 L CB 0.330 42.385 42.059 -0.007 0.000 1.135 120 L HN 0.804 nan 8.230 nan 0.000 0.445 121 N N -0.543 118.106 118.700 -0.086 0.000 3.588 121 N HA 0.160 4.900 4.740 -0.001 0.000 0.340 121 N C 0.117 175.476 175.510 -0.250 0.000 1.609 121 N CA -0.563 52.377 53.050 -0.183 0.000 0.811 121 N CB 0.273 38.607 38.487 -0.256 0.000 2.184 121 N HN 0.168 nan 8.380 nan 0.000 0.577 122 S N -1.249 114.175 115.700 -0.461 0.000 2.419 122 S HA -0.083 4.387 4.470 -0.001 0.000 0.235 122 S C 0.695 175.133 174.600 -0.269 0.000 1.019 122 S CA 1.405 59.350 58.200 -0.424 0.000 0.982 122 S CB -0.665 62.205 63.200 -0.550 0.000 0.789 122 S HN 0.566 nan 8.310 nan 0.000 0.490 123 Y N -0.066 120.227 120.300 -0.011 0.000 2.458 123 Y HA 0.466 5.016 4.550 -0.000 0.000 0.254 123 Y C 0.320 176.231 175.900 0.018 0.000 1.120 123 Y CA -0.817 57.283 58.100 -0.000 0.000 1.282 123 Y CB 0.010 38.471 38.460 0.002 0.000 1.109 123 Y HN -0.057 nan 8.280 nan 0.000 0.526 124 V N 2.135 122.104 119.914 0.092 0.000 2.447 124 V HA 0.442 4.561 4.120 -0.001 0.000 0.292 124 V C -0.661 175.457 176.094 0.041 0.000 1.021 124 V CA -0.957 61.391 62.300 0.080 0.000 0.850 124 V CB 1.496 33.361 31.823 0.070 0.000 1.005 124 V HN 0.124 nan 8.190 nan 0.000 0.426 125 Q N 3.377 123.213 119.800 0.060 0.000 2.456 125 Q HA 0.658 4.997 4.340 -0.001 0.000 0.284 125 Q C -1.276 174.768 176.000 0.074 0.000 1.061 125 Q CA -0.993 54.840 55.803 0.049 0.000 0.799 125 Q CB 3.213 31.972 28.738 0.036 0.000 1.445 125 Q HN 0.571 nan 8.270 nan 0.000 0.411 126 L N 0.879 122.141 121.223 0.066 0.000 2.397 126 L HA 0.428 4.768 4.340 -0.001 0.000 0.271 126 L C 0.788 177.716 176.870 0.096 0.000 1.148 126 L CA -0.388 54.499 54.840 0.078 0.000 0.825 126 L CB 0.280 42.377 42.059 0.062 0.000 1.117 126 L HN 0.712 nan 8.230 nan 0.000 0.456 127 G N 1.820 110.687 108.800 0.111 0.000 2.444 127 G HA2 0.429 4.389 3.960 -0.001 0.000 0.268 127 G HA3 0.429 4.389 3.960 -0.001 0.000 0.268 127 G C -0.450 174.514 174.900 0.106 0.000 1.203 127 G CA -0.429 44.754 45.100 0.137 0.000 0.835 127 G HN 0.328 nan 8.290 nan 0.000 0.543 128 V N 2.904 122.892 119.914 0.123 0.000 2.432 128 V HA 0.272 4.392 4.120 -0.001 0.000 0.275 128 V C 0.477 176.607 176.094 0.060 0.000 1.043 128 V CA -0.324 62.028 62.300 0.087 0.000 0.925 128 V CB 0.853 32.738 31.823 0.104 0.000 0.985 128 V HN 0.471 nan 8.190 nan 0.000 0.466 129 L N 6.774 128.007 121.223 0.017 0.000 2.343 129 L HA 0.523 4.863 4.340 -0.001 0.000 0.275 129 L C -2.122 174.702 176.870 -0.077 0.000 1.056 129 L CA -1.776 53.044 54.840 -0.034 0.000 0.804 129 L CB 1.417 43.462 42.059 -0.024 0.000 1.203 129 L HN 0.442 nan 8.230 nan 0.000 0.440 130 P HA 0.234 nan 4.420 nan 0.000 0.274 130 P C -0.855 176.387 177.300 -0.098 0.000 1.246 130 P CA -0.584 62.386 63.100 -0.217 0.000 0.795 130 P CB 0.503 31.873 31.700 -0.549 0.000 1.006 131 R N 0.621 121.091 120.500 -0.050 0.000 2.594 131 R HA 0.455 4.795 4.340 -0.001 0.000 0.272 131 R C 0.255 176.538 176.300 -0.027 0.000 1.074 131 R CA -0.487 55.598 56.100 -0.025 0.000 1.105 131 R CB 0.251 30.548 30.300 -0.006 0.000 1.008 131 R HN 0.545 nan 8.270 nan 0.000 0.472 132 A N 1.369 124.177 122.820 -0.019 0.000 2.565 132 A HA 0.302 4.621 4.320 -0.001 0.000 0.237 132 A C 1.374 178.947 177.584 -0.019 0.000 1.053 132 A CA 0.834 52.861 52.037 -0.017 0.000 0.755 132 A CB -0.445 18.549 19.000 -0.010 0.000 0.980 132 A HN 0.953 nan 8.150 nan 0.000 0.506 133 G N 1.852 110.635 108.800 -0.028 0.000 2.212 133 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.266 133 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.266 133 G C 0.528 175.421 174.900 -0.011 0.000 0.978 133 G CA 0.662 45.745 45.100 -0.029 0.000 0.632 133 G HN 1.321 nan 8.290 nan 0.000 0.537 134 T N 2.348 116.905 114.554 0.006 0.000 2.867 134 T HA 0.440 4.790 4.350 -0.001 0.000 0.297 134 T C 0.441 175.181 174.700 0.066 0.000 0.989 134 T CA 0.426 62.552 62.100 0.044 0.000 1.159 134 T CB 0.986 69.904 68.868 0.083 0.000 0.928 134 T HN 0.246 nan 8.240 nan 0.000 0.538 135 I N 4.085 124.685 120.570 0.049 0.000 2.433 135 I HA 0.381 4.550 4.170 -0.001 0.000 0.292 135 I C 0.170 176.301 176.117 0.025 0.000 1.001 135 I CA -0.886 60.435 61.300 0.035 0.000 1.119 135 I CB 1.595 39.599 38.000 0.007 0.000 1.289 135 I HN 0.496 nan 8.210 nan 0.000 0.438 136 L N 4.450 125.673 121.223 -0.000 0.000 2.334 136 L HA 0.571 4.911 4.340 -0.001 0.000 0.277 136 L C 0.832 177.681 176.870 -0.036 0.000 1.075 136 L CA -0.579 54.230 54.840 -0.052 0.000 0.804 136 L CB 1.286 43.262 42.059 -0.139 0.000 1.174 136 L HN 0.690 nan 8.230 nan 0.000 0.438 137 A N 2.340 125.138 122.820 -0.036 0.000 2.366 137 A HA 0.126 4.445 4.320 -0.001 0.000 0.249 137 A C 0.095 177.659 177.584 -0.033 0.000 1.084 137 A CA -0.314 51.708 52.037 -0.024 0.000 0.794 137 A CB 0.026 19.014 19.000 -0.019 0.000 1.034 137 A HN 0.801 nan 8.150 nan 0.000 0.491 138 N N 0.373 119.057 118.700 -0.027 0.000 2.345 138 N HA -0.054 4.686 4.740 -0.001 0.000 0.243 138 N C 0.503 175.992 175.510 -0.035 0.000 1.246 138 N CA 1.482 54.511 53.050 -0.036 0.000 0.863 138 N CB -0.056 38.409 38.487 -0.035 0.000 1.096 138 N HN 0.786 nan 8.380 nan 0.000 0.446 139 N N 0.266 118.939 118.700 -0.045 0.000 2.735 139 N HA -0.222 4.518 4.740 -0.001 0.000 0.248 139 N C -1.388 174.100 175.510 -0.038 0.000 1.083 139 N CA 0.927 53.952 53.050 -0.042 0.000 0.703 139 N CB -1.175 37.305 38.487 -0.012 0.000 1.005 139 N HN 0.430 nan 8.380 nan 0.000 0.550 140 S N 1.014 116.678 115.700 -0.061 0.000 2.565 140 S HA 0.325 4.795 4.470 -0.001 0.000 0.276 140 S C -2.256 172.313 174.600 -0.052 0.000 1.326 140 S CA -0.757 57.412 58.200 -0.052 0.000 1.045 140 S CB 1.126 64.272 63.200 -0.091 0.000 0.918 140 S HN 0.217 nan 8.310 nan 0.000 0.505 141 P HA 0.272 nan 4.420 nan 0.000 0.270 141 P C -0.962 176.423 177.300 0.142 0.000 1.242 141 P CA -0.136 63.064 63.100 0.166 0.000 0.768 141 P CB -0.105 31.786 31.700 0.318 0.000 0.820 142 c N 3.923 122.509 118.600 -0.024 0.000 3.090 142 c HA 0.594 5.163 4.570 -0.001 0.000 0.305 142 c C -0.880 173.144 174.090 -0.109 0.000 1.292 142 c CA -0.466 55.887 56.329 0.040 0.000 1.482 142 c CB 1.488 43.917 42.510 -0.135 0.000 1.897 142 c HN 0.499 nan 8.230 nan 0.000 0.469 143 Y N 0.770 121.091 120.300 0.034 0.000 2.442 143 Y HA 0.682 5.231 4.550 -0.000 0.000 0.344 143 Y C -0.057 175.742 175.900 -0.169 0.000 0.976 143 Y CA -0.599 57.471 58.100 -0.050 0.000 1.040 143 Y CB 1.401 39.798 38.460 -0.104 0.000 1.228 143 Y HN 0.659 nan 8.280 nan 0.000 0.451 144 I N 3.452 124.010 120.570 -0.019 0.000 2.437 144 I HA 0.626 4.796 4.170 -0.001 0.000 0.298 144 I C -0.600 175.439 176.117 -0.131 0.000 0.984 144 I CA -0.206 61.062 61.300 -0.052 0.000 1.214 144 I CB 1.132 39.173 38.000 0.068 0.000 1.365 144 I HN 0.793 nan 8.210 nan 0.000 0.469 145 T N 2.668 117.106 114.554 -0.194 0.000 2.906 145 T HA 0.945 5.295 4.350 -0.001 0.000 0.295 145 T C -0.383 174.186 174.700 -0.219 0.000 1.061 145 T CA -0.563 61.358 62.100 -0.298 0.000 1.000 145 T CB 1.891 70.445 68.868 -0.524 0.000 1.103 145 T HN 1.078 nan 8.240 nan 0.000 0.486 146 G N -0.151 108.452 108.800 -0.328 0.000 2.316 146 G HA2 0.359 4.319 3.960 -0.001 0.000 0.296 146 G HA3 0.359 4.319 3.960 -0.001 0.000 0.296 146 G C -1.175 173.520 174.900 -0.342 0.000 1.399 146 G CA -0.847 44.097 45.100 -0.261 0.000 0.833 146 G HN 0.676 nan 8.290 nan 0.000 0.565 147 W N 1.061 122.322 121.300 -0.065 0.000 3.102 147 W HA 0.372 5.032 4.660 -0.001 0.000 0.401 147 W C 1.189 177.662 176.519 -0.078 0.000 1.070 147 W CA -0.104 57.136 57.345 -0.175 0.000 1.921 147 W CB 0.852 30.021 29.460 -0.485 0.000 1.118 147 W HN 0.842 nan 8.180 nan 0.000 0.647 148 G N 1.085 110.006 108.800 0.201 0.000 2.712 148 G HA2 0.248 4.208 3.960 -0.001 0.000 0.258 148 G HA3 0.248 4.208 3.960 -0.001 0.000 0.258 148 G C 0.165 175.145 174.900 0.134 0.000 1.241 148 G CA -0.646 44.573 45.100 0.199 0.000 0.923 148 G HN -0.040 nan 8.290 nan 0.000 0.548 149 L N -0.108 121.191 121.223 0.127 0.000 2.559 149 L HA 0.012 4.351 4.340 -0.001 0.000 0.282 149 L C 1.967 178.880 176.870 0.072 0.000 1.232 149 L CA 0.499 55.396 54.840 0.096 0.000 0.885 149 L CB 0.342 42.455 42.059 0.090 0.000 1.131 149 L HN 0.780 nan 8.230 nan 0.000 0.498 150 T N -0.432 114.159 114.554 0.061 0.000 3.107 150 T HA 0.202 4.552 4.350 -0.001 0.000 0.249 150 T C 0.687 175.412 174.700 0.043 0.000 1.096 150 T CA -0.042 62.086 62.100 0.047 0.000 1.012 150 T CB 0.162 69.055 68.868 0.042 0.000 0.977 150 T HN 0.603 nan 8.240 nan 0.000 0.527 151 R N 0.030 120.558 120.500 0.046 0.000 2.663 151 R HA 0.387 4.727 4.340 -0.001 0.000 0.267 151 R C -1.196 175.130 176.300 0.044 0.000 1.038 151 R CA -0.735 55.389 56.100 0.040 0.000 0.886 151 R CB 1.251 31.572 30.300 0.035 0.000 1.249 151 R HN 0.040 nan 8.270 nan 0.000 0.463 152 T N 2.882 117.459 114.554 0.039 0.000 2.908 152 T HA -0.005 4.345 4.350 -0.001 0.000 0.301 152 T C 0.618 175.343 174.700 0.040 0.000 1.019 152 T CA 0.372 62.496 62.100 0.041 0.000 1.152 152 T CB -0.055 68.832 68.868 0.033 0.000 0.966 152 T HN 0.600 nan 8.240 nan 0.000 0.540 153 N N 0.736 119.464 118.700 0.046 0.000 2.714 153 N HA -0.151 4.588 4.740 -0.001 0.000 0.250 153 N C 0.653 176.191 175.510 0.046 0.000 1.117 153 N CA 1.107 54.184 53.050 0.045 0.000 0.719 153 N CB -1.206 37.303 38.487 0.036 0.000 1.081 153 N HN 0.826 nan 8.380 nan 0.000 0.557 154 G N -0.210 108.620 108.800 0.051 0.000 2.882 154 G HA2 0.492 4.452 3.960 -0.001 0.000 0.164 154 G HA3 0.492 4.452 3.960 -0.001 0.000 0.164 154 G C 0.091 175.027 174.900 0.060 0.000 1.429 154 G CA 0.107 45.237 45.100 0.050 0.000 1.059 154 G HN 0.358 nan 8.290 nan 0.000 0.581 155 Q N -1.195 118.642 119.800 0.062 0.000 2.458 155 Q HA 0.644 4.983 4.340 -0.001 0.000 0.282 155 Q C -0.782 175.267 176.000 0.083 0.000 1.106 155 Q CA -0.932 54.914 55.803 0.071 0.000 0.814 155 Q CB 1.847 30.621 28.738 0.060 0.000 1.425 155 Q HN 0.354 nan 8.270 nan 0.000 0.437 156 L N 1.136 122.418 121.223 0.099 0.000 2.482 156 L HA 0.339 4.679 4.340 -0.001 0.000 0.273 156 L C 0.264 177.190 176.870 0.093 0.000 1.228 156 L CA -0.254 54.655 54.840 0.114 0.000 0.827 156 L CB 0.248 42.384 42.059 0.129 0.000 1.099 156 L HN 0.836 nan 8.230 nan 0.000 0.494 157 A N 1.688 124.573 122.820 0.109 0.000 2.327 157 A HA 0.271 4.591 4.320 -0.001 0.000 0.283 157 A C 0.654 178.324 177.584 0.142 0.000 1.127 157 A CA -0.405 51.691 52.037 0.098 0.000 0.810 157 A CB 0.910 19.950 19.000 0.066 0.000 1.066 157 A HN 0.899 nan 8.150 nan 0.000 0.492 158 Q N 0.150 120.008 119.800 0.097 0.000 2.137 158 Q HA -0.025 4.315 4.340 -0.001 0.000 0.198 158 Q C 0.625 176.708 176.000 0.139 0.000 0.960 158 Q CA 1.536 57.389 55.803 0.083 0.000 0.847 158 Q CB -0.049 28.715 28.738 0.043 0.000 0.915 158 Q HN 0.925 nan 8.270 nan 0.000 0.448 159 T N -1.664 112.940 114.554 0.085 0.000 2.918 159 T HA 0.439 4.788 4.350 -0.001 0.000 0.286 159 T C -0.291 174.302 174.700 -0.180 0.000 1.026 159 T CA -0.989 61.066 62.100 -0.074 0.000 1.031 159 T CB 1.535 70.282 68.868 -0.202 0.000 1.046 159 T HN 0.002 nan 8.240 nan 0.000 0.479 160 L N 2.702 123.648 121.223 -0.462 0.000 2.559 160 L HA 0.202 4.542 4.340 -0.001 0.000 0.274 160 L C 0.078 176.719 176.870 -0.383 0.000 1.205 160 L CA 0.817 55.153 54.840 -0.840 0.000 0.907 160 L CB -0.143 41.497 42.059 -0.698 0.000 1.153 160 L HN 0.633 nan 8.230 nan 0.000 0.490 161 Q N 4.612 124.190 119.800 -0.369 0.000 2.248 161 Q HA 0.486 4.826 4.340 -0.001 0.000 0.263 161 Q C -1.014 174.901 176.000 -0.142 0.000 1.007 161 Q CA -0.563 55.145 55.803 -0.158 0.000 0.877 161 Q CB 2.043 30.721 28.738 -0.100 0.000 1.315 161 Q HN 0.767 nan 8.270 nan 0.000 0.454 162 Q N -0.923 118.860 119.800 -0.028 0.000 2.416 162 Q HA 0.883 5.223 4.340 -0.001 0.000 0.281 162 Q C -1.790 174.279 176.000 0.115 0.000 1.067 162 Q CA -1.142 54.666 55.803 0.009 0.000 0.809 162 Q CB 2.270 31.062 28.738 0.090 0.000 1.418 162 Q HN 0.540 nan 8.270 nan 0.000 0.411 163 A N 1.559 124.470 122.820 0.151 0.000 2.517 163 A HA 0.458 4.778 4.320 -0.001 0.000 0.297 163 A C -2.077 175.561 177.584 0.090 0.000 1.050 163 A CA -0.646 51.479 52.037 0.147 0.000 0.694 163 A CB 1.221 20.262 19.000 0.069 0.000 1.277 163 A HN 0.695 nan 8.150 nan 0.000 0.400 164 Y N 2.215 122.424 120.300 -0.151 0.000 2.569 164 Y HA 0.467 5.017 4.550 -0.000 0.000 0.332 164 Y C -0.733 175.002 175.900 -0.275 0.000 1.120 164 Y CA -0.205 57.571 58.100 -0.539 0.000 1.416 164 Y CB 0.632 38.851 38.460 -0.402 0.000 1.210 164 Y HN 0.503 nan 8.280 nan 0.000 0.528 165 L N 10.577 131.395 121.223 -0.674 0.000 2.490 165 L HA 0.450 4.789 4.340 -0.001 0.000 0.256 165 L C -2.453 174.093 176.870 -0.540 0.000 1.089 165 L CA -2.044 52.516 54.840 -0.467 0.000 0.916 165 L CB 1.198 43.145 42.059 -0.186 0.000 1.188 165 L HN 0.494 nan 8.230 nan 0.000 0.476 166 P HA 0.148 nan 4.420 nan 0.000 0.271 166 P C -0.212 176.953 177.300 -0.224 0.000 1.218 166 P CA -0.151 62.682 63.100 -0.444 0.000 0.780 166 P CB 0.543 32.007 31.700 -0.393 0.000 0.901 167 T N -0.886 113.567 114.554 -0.169 0.000 2.813 167 T HA 0.299 4.648 4.350 -0.001 0.000 0.297 167 T C 0.108 174.768 174.700 -0.067 0.000 1.036 167 T CA -0.489 61.546 62.100 -0.107 0.000 1.044 167 T CB 0.256 69.060 68.868 -0.106 0.000 0.993 167 T HN 0.186 nan 8.240 nan 0.000 0.535 168 V N 3.340 123.230 119.914 -0.040 0.000 2.409 168 V HA 0.289 4.409 4.120 -0.001 0.000 0.290 168 V C -0.129 175.932 176.094 -0.055 0.000 1.017 168 V CA -1.123 61.140 62.300 -0.062 0.000 0.841 168 V CB 1.068 32.857 31.823 -0.056 0.000 1.003 168 V HN 1.166 nan 8.190 nan 0.000 0.426 169 D N 2.991 123.355 120.400 -0.059 0.000 2.390 169 D HA -0.134 4.505 4.640 -0.001 0.000 0.236 169 D C 1.065 177.369 176.300 0.006 0.000 1.189 169 D CA -0.004 53.988 54.000 -0.012 0.000 0.887 169 D CB 0.704 41.497 40.800 -0.011 0.000 1.198 169 D HN 0.462 nan 8.370 nan 0.000 0.444 170 Y N 1.469 121.739 120.300 -0.051 0.000 2.114 170 Y HA -0.246 4.304 4.550 -0.000 0.000 0.282 170 Y C 2.500 178.375 175.900 -0.043 0.000 1.165 170 Y CA 2.754 60.832 58.100 -0.037 0.000 1.148 170 Y CB -0.838 37.607 38.460 -0.025 0.000 0.972 170 Y HN 0.515 nan 8.280 nan 0.000 0.504 171 A N 0.363 123.090 122.820 -0.155 0.000 1.917 171 A HA -0.226 4.093 4.320 -0.001 0.000 0.219 171 A C 2.365 179.794 177.584 -0.258 0.000 1.182 171 A CA 2.365 54.264 52.037 -0.231 0.000 0.633 171 A CB -1.159 17.793 19.000 -0.080 0.000 0.819 171 A HN 0.600 nan 8.150 nan 0.000 0.448 172 I N -1.628 118.794 120.570 -0.246 0.000 2.333 172 I HA -0.191 3.978 4.170 -0.001 0.000 0.246 172 I C 2.605 178.434 176.117 -0.480 0.000 1.106 172 I CA 0.883 61.971 61.300 -0.353 0.000 1.411 172 I CB -0.425 37.330 38.000 -0.409 0.000 1.082 172 I HN 0.504 nan 8.210 nan 0.000 0.420 173 c N 1.035 119.420 118.600 -0.359 0.000 2.422 173 c HA -0.100 4.470 4.570 -0.001 0.000 0.279 173 c C 3.048 177.138 174.090 0.001 0.000 1.305 173 c CA 1.539 57.775 56.329 -0.154 0.000 1.757 173 c CB -1.032 41.485 42.510 0.012 0.000 1.962 173 c HN 0.624 nan 8.230 nan 0.000 0.499 174 S N 0.419 115.997 115.700 -0.204 0.000 2.575 174 S HA 0.110 4.580 4.470 -0.001 0.000 0.215 174 S C 0.642 175.183 174.600 -0.099 0.000 0.966 174 S CA 0.448 58.537 58.200 -0.184 0.000 0.911 174 S CB -0.553 62.286 63.200 -0.601 0.000 0.780 174 S HN 0.766 nan 8.310 nan 0.000 0.514 175 S N 1.821 117.481 115.700 -0.066 0.000 2.634 175 S HA 0.319 4.788 4.470 -0.001 0.000 0.261 175 S C 1.339 175.984 174.600 0.075 0.000 1.271 175 S CA -0.043 58.153 58.200 -0.007 0.000 0.985 175 S CB 0.935 64.133 63.200 -0.004 0.000 0.968 175 S HN 0.498 nan 8.310 nan 0.000 0.568 176 S N 0.442 116.176 115.700 0.057 0.000 2.447 176 S HA -0.075 4.394 4.470 -0.001 0.000 0.233 176 S C 1.591 176.223 174.600 0.054 0.000 1.006 176 S CA 0.907 59.137 58.200 0.051 0.000 0.957 176 S CB -0.929 62.286 63.200 0.026 0.000 0.773 176 S HN 0.637 nan 8.310 nan 0.000 0.507 177 S N 0.239 116.003 115.700 0.105 0.000 2.489 177 S HA 0.234 4.704 4.470 -0.001 0.000 0.228 177 S C 0.428 175.009 174.600 -0.032 0.000 0.995 177 S CA 0.463 58.702 58.200 0.065 0.000 0.934 177 S CB -0.200 63.087 63.200 0.146 0.000 0.771 177 S HN 0.658 nan 8.310 nan 0.000 0.522 178 Y N -1.693 118.575 120.300 -0.053 0.000 2.583 178 Y HA 0.325 4.875 4.550 -0.000 0.000 0.116 178 Y C 1.146 176.982 175.900 -0.107 0.000 0.926 178 Y CA -1.061 56.989 58.100 -0.083 0.000 1.758 178 Y CB -0.481 37.986 38.460 0.011 0.000 1.119 178 Y HN 0.074 nan 8.280 nan 0.000 0.307 179 W N 0.695 122.123 121.300 0.213 0.000 2.942 179 W HA 0.346 5.006 4.660 -0.000 0.000 0.263 179 W C 1.284 177.858 176.519 0.093 0.000 1.296 179 W CA 1.141 58.568 57.345 0.136 0.000 1.504 179 W CB -0.133 29.421 29.460 0.157 0.000 1.096 179 W HN 0.650 nan 8.180 nan 0.000 0.639 180 G N 0.967 109.930 108.800 0.273 0.000 2.547 180 G HA2 -0.429 3.531 3.960 -0.001 0.000 0.271 180 G HA3 -0.429 3.531 3.960 -0.001 0.000 0.271 180 G C 0.998 175.990 174.900 0.154 0.000 1.209 180 G CA 0.820 46.016 45.100 0.160 0.000 0.959 180 G HN 0.439 nan 8.290 nan 0.000 0.563 181 S N -1.008 114.766 115.700 0.124 0.000 2.603 181 S HA 0.119 4.589 4.470 -0.001 0.000 0.229 181 S C 1.921 176.598 174.600 0.129 0.000 0.972 181 S CA 1.842 60.109 58.200 0.111 0.000 0.935 181 S CB -0.112 63.135 63.200 0.077 0.000 0.769 181 S HN 0.957 nan 8.310 nan 0.000 0.536 182 T N 1.691 116.356 114.554 0.185 0.000 2.995 182 T HA 0.137 4.486 4.350 -0.001 0.000 0.269 182 T C 0.595 175.370 174.700 0.124 0.000 1.091 182 T CA 0.548 62.743 62.100 0.158 0.000 1.128 182 T CB -0.117 68.930 68.868 0.298 0.000 0.891 182 T HN 0.282 nan 8.240 nan 0.000 0.492 183 V N 1.737 121.748 119.914 0.161 0.000 2.532 183 V HA 0.385 4.505 4.120 -0.001 0.000 0.295 183 V C 0.044 176.270 176.094 0.219 0.000 1.041 183 V CA -0.831 61.551 62.300 0.137 0.000 0.926 183 V CB 1.905 33.794 31.823 0.109 0.000 0.992 183 V HN 0.169 nan 8.190 nan 0.000 0.457 184 K N 1.917 122.413 120.400 0.160 0.000 2.306 184 K HA 0.373 4.693 4.320 -0.001 0.000 0.236 184 K C 0.850 177.402 176.600 -0.079 0.000 1.013 184 K CA -0.733 55.613 56.287 0.098 0.000 0.857 184 K CB 1.448 33.934 32.500 -0.023 0.000 1.214 184 K HN 0.610 nan 8.250 nan 0.000 0.449 185 N N 0.397 118.832 118.700 -0.442 0.000 2.520 185 N HA -0.122 4.618 4.740 -0.001 0.000 0.185 185 N C 0.695 176.014 175.510 -0.318 0.000 1.068 185 N CA 0.607 53.238 53.050 -0.699 0.000 0.911 185 N CB 0.221 38.258 38.487 -0.749 0.000 0.961 185 N HN 0.490 nan 8.380 nan 0.000 0.446 186 S N -0.583 114.985 115.700 -0.219 0.000 2.671 186 S HA 0.218 4.688 4.470 -0.001 0.000 0.220 186 S C 0.416 174.983 174.600 -0.054 0.000 0.951 186 S CA -0.325 57.776 58.200 -0.165 0.000 0.932 186 S CB -0.005 63.057 63.200 -0.229 0.000 0.777 186 S HN 0.158 nan 8.310 nan 0.000 0.508 187 M N 0.768 120.342 119.600 -0.044 0.000 2.690 187 M HA 0.582 5.062 4.480 -0.001 0.000 0.302 187 M C -1.379 174.941 176.300 0.033 0.000 1.234 187 M CA -0.849 54.456 55.300 0.008 0.000 0.853 187 M CB 2.514 35.104 32.600 -0.016 0.000 1.748 187 M HN -0.133 nan 8.290 nan 0.000 0.469 188 V N 0.651 120.608 119.914 0.072 0.000 2.540 188 V HA 0.458 4.577 4.120 -0.001 0.000 0.302 188 V C -0.960 175.225 176.094 0.152 0.000 1.035 188 V CA -0.743 61.606 62.300 0.082 0.000 0.873 188 V CB 1.889 33.731 31.823 0.031 0.000 0.992 188 V HN 0.967 nan 8.190 nan 0.000 0.428 189 c N 3.806 122.473 118.600 0.110 0.000 2.376 189 c HA 0.966 5.536 4.570 -0.001 0.000 0.335 189 c C 0.448 174.617 174.090 0.132 0.000 1.229 189 c CA -0.517 55.901 56.329 0.148 0.000 1.867 189 c CB 0.621 43.209 42.510 0.131 0.000 2.319 189 c HN 1.053 nan 8.230 nan 0.000 0.515 190 A N 2.364 125.313 122.820 0.215 0.000 2.520 190 A HA 0.921 5.240 4.320 -0.001 0.000 0.298 190 A C 0.015 177.674 177.584 0.125 0.000 1.051 190 A CA 0.497 52.593 52.037 0.099 0.000 0.690 190 A CB 0.914 19.899 19.000 -0.025 0.000 1.281 190 A HN 2.455 nan 8.150 nan 0.000 0.402 191 G N 0.811 109.627 108.800 0.027 0.000 2.481 191 G HA2 0.448 4.408 3.960 -0.001 0.000 0.230 191 G HA3 0.448 4.408 3.960 -0.001 0.000 0.230 191 G C 1.336 176.283 174.900 0.078 0.000 1.210 191 G CA 1.357 46.473 45.100 0.028 0.000 0.936 191 G HN 2.889 nan 8.290 nan 0.000 0.583 192 G N -0.787 108.058 108.800 0.075 0.000 2.141 192 G HA2 0.025 3.985 3.960 -0.001 0.000 0.231 192 G HA3 0.025 3.985 3.960 -0.001 0.000 0.231 192 G C 0.682 175.594 174.900 0.020 0.000 0.984 192 G CA 1.308 46.447 45.100 0.065 0.000 0.660 192 G HN 2.277 nan 8.290 nan 0.000 0.525 193 D N -0.085 120.326 120.400 0.018 0.000 2.336 193 D HA 0.367 5.007 4.640 -0.001 0.000 0.229 193 D C 1.930 178.228 176.300 -0.004 0.000 1.061 193 D CA 0.778 54.783 54.000 0.009 0.000 0.875 193 D CB -0.583 40.227 40.800 0.017 0.000 0.904 193 D HN 1.555 nan 8.370 nan 0.000 0.525 194 G N -0.789 108.005 108.800 -0.010 0.000 2.184 194 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.264 194 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.264 194 G C 0.943 175.843 174.900 -0.001 0.000 0.975 194 G CA 0.609 45.699 45.100 -0.016 0.000 0.642 194 G HN 0.409 nan 8.290 nan 0.000 0.536 195 V N -0.414 119.506 119.914 0.010 0.000 3.090 195 V HA 0.355 4.475 4.120 -0.001 0.000 0.237 195 V C 1.365 177.474 176.094 0.025 0.000 1.209 195 V CA 1.238 63.548 62.300 0.018 0.000 1.209 195 V CB 0.221 32.058 31.823 0.023 0.000 0.971 195 V HN 0.327 nan 8.190 nan 0.000 0.477 196 R N 0.768 121.284 120.500 0.027 0.000 2.589 196 R HA 0.716 5.056 4.340 -0.001 0.000 0.293 196 R C -0.549 175.770 176.300 0.032 0.000 0.963 196 R CA 0.328 56.446 56.100 0.031 0.000 0.905 196 R CB 1.981 32.299 30.300 0.031 0.000 1.144 196 R HN 0.534 nan 8.270 nan 0.000 0.459 197 S N -0.198 115.525 115.700 0.039 0.000 2.643 197 S HA 0.480 4.950 4.470 -0.001 0.000 0.266 197 S C -0.488 174.138 174.600 0.044 0.000 1.130 197 S CA -0.918 57.310 58.200 0.047 0.000 0.817 197 S CB 0.913 64.139 63.200 0.044 0.000 1.107 197 S HN 0.675 nan 8.310 nan 0.000 0.471 198 G N -0.785 108.034 108.800 0.032 0.000 2.547 198 G HA2 0.644 4.604 3.960 -0.001 0.000 0.291 198 G HA3 0.644 4.604 3.960 -0.001 0.000 0.291 198 G C -0.389 174.525 174.900 0.024 0.000 1.211 198 G CA -0.335 44.776 45.100 0.019 0.000 0.950 198 G HN 1.215 nan 8.290 nan 0.000 0.504 199 c N -1.621 117.005 118.600 0.044 0.000 3.320 199 c HA 0.526 5.096 4.570 -0.001 0.000 0.335 199 c C -0.733 173.411 174.090 0.091 0.000 1.430 199 c CA -0.720 55.647 56.329 0.064 0.000 1.271 199 c CB 1.148 43.699 42.510 0.068 0.000 1.609 199 c HN 0.812 nan 8.230 nan 0.000 0.457 200 Q N 0.804 120.665 119.800 0.102 0.000 2.304 200 Q HA 0.405 4.745 4.340 -0.001 0.000 0.301 200 Q C 1.046 177.147 176.000 0.168 0.000 1.063 200 Q CA 2.182 58.063 55.803 0.130 0.000 0.947 200 Q CB 0.106 28.915 28.738 0.119 0.000 1.201 200 Q HN 1.518 nan 8.270 nan 0.000 0.389 201 G N 2.254 111.173 108.800 0.199 0.000 2.254 201 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.225 201 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.225 201 G C 0.538 175.641 174.900 0.339 0.000 1.003 201 G CA 0.166 45.441 45.100 0.293 0.000 0.622 201 G HN 0.625 nan 8.290 nan 0.000 0.507 202 D N 1.119 121.649 120.400 0.216 0.000 2.346 202 D HA 0.194 4.834 4.640 -0.001 0.000 0.206 202 D C 1.391 177.767 176.300 0.126 0.000 1.001 202 D CA 0.764 54.868 54.000 0.173 0.000 0.871 202 D CB 0.067 40.926 40.800 0.098 0.000 0.943 202 D HN 0.379 nan 8.370 nan 0.000 0.518 203 S N -0.297 115.474 115.700 0.118 0.000 2.599 203 S HA 0.226 4.696 4.470 -0.001 0.000 0.303 203 S C 1.615 176.206 174.600 -0.016 0.000 1.267 203 S CA 0.877 59.124 58.200 0.078 0.000 1.055 203 S CB 0.720 64.033 63.200 0.189 0.000 0.790 203 S HN 0.485 nan 8.310 nan 0.000 0.500 204 G N 2.040 110.799 108.800 -0.069 0.000 2.267 204 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.257 204 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.257 204 G C 0.483 175.378 174.900 -0.008 0.000 0.998 204 G CA 0.152 45.195 45.100 -0.094 0.000 0.620 204 G HN 1.163 nan 8.290 nan 0.000 0.529 205 G N 0.817 109.643 108.800 0.043 0.000 2.651 205 G HA2 0.582 4.541 3.960 -0.001 0.000 0.260 205 G HA3 0.582 4.541 3.960 -0.001 0.000 0.260 205 G C -1.806 173.105 174.900 0.020 0.000 1.216 205 G CA -0.097 45.036 45.100 0.056 0.000 0.913 205 G HN 0.421 nan 8.290 nan 0.000 0.535 206 P HA 0.370 nan 4.420 nan 0.000 0.283 206 P C -1.228 175.845 177.300 -0.377 0.000 1.271 206 P CA -0.659 62.284 63.100 -0.261 0.000 0.841 206 P CB 2.098 33.519 31.700 -0.465 0.000 1.122 207 L N 2.739 123.706 121.223 -0.426 0.000 2.342 207 L HA 0.381 4.720 4.340 -0.001 0.000 0.276 207 L C -0.480 176.175 176.870 -0.357 0.000 0.997 207 L CA -0.466 54.086 54.840 -0.480 0.000 0.838 207 L CB 0.242 41.792 42.059 -0.848 0.000 1.224 207 L HN 0.337 nan 8.230 nan 0.000 0.416 208 H N 4.316 123.340 119.070 -0.078 0.000 2.604 208 H HA 0.397 4.953 4.556 -0.001 0.000 0.306 208 H C -0.769 174.719 175.328 0.267 0.000 1.075 208 H CA -0.451 55.674 56.048 0.128 0.000 1.357 208 H CB 1.090 30.902 29.762 0.084 0.000 1.426 208 H HN 0.583 nan 8.280 nan 0.000 0.470 209 c N 4.107 122.945 118.600 0.396 0.000 2.455 209 c HA 0.177 4.747 4.570 -0.001 0.000 0.320 209 c C 0.382 174.591 174.090 0.199 0.000 1.226 209 c CA -0.960 55.506 56.329 0.229 0.000 1.569 209 c CB 1.301 43.709 42.510 -0.170 0.000 2.200 209 c HN 0.655 nan 8.230 nan 0.000 0.491 210 L N 4.371 125.638 121.223 0.073 0.000 2.385 210 L HA 0.567 4.906 4.340 -0.001 0.000 0.281 210 L C -0.504 176.288 176.870 -0.129 0.000 1.106 210 L CA 0.780 55.471 54.840 -0.248 0.000 0.856 210 L CB 0.153 42.029 42.059 -0.304 0.000 1.186 210 L HN 0.559 nan 8.230 nan 0.000 0.453 211 V N 5.164 125.022 119.914 -0.094 0.000 2.623 211 V HA 0.359 4.479 4.120 -0.001 0.000 0.304 211 V C 0.292 176.369 176.094 -0.029 0.000 1.054 211 V CA -0.990 61.290 62.300 -0.034 0.000 0.882 211 V CB 1.500 33.355 31.823 0.053 0.000 1.002 211 V HN 0.842 nan 8.190 nan 0.000 0.424 212 N N 3.498 122.181 118.700 -0.030 0.000 2.727 212 N HA -0.240 4.500 4.740 -0.001 0.000 0.249 212 N C 1.141 176.627 175.510 -0.041 0.000 1.048 212 N CA 0.632 53.667 53.050 -0.024 0.000 0.714 212 N CB -0.671 37.814 38.487 -0.003 0.000 0.959 212 N HN 1.490 nan 8.380 nan 0.000 0.544 213 G N -0.638 108.117 108.800 -0.075 0.000 2.212 213 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.266 213 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.266 213 G C -0.114 174.710 174.900 -0.126 0.000 0.978 213 G CA 1.038 46.083 45.100 -0.092 0.000 0.632 213 G HN 0.758 nan 8.290 nan 0.000 0.537 214 Q N -1.136 118.590 119.800 -0.124 0.000 2.451 214 Q HA 0.725 5.065 4.340 -0.001 0.000 0.281 214 Q C -1.121 174.804 176.000 -0.124 0.000 1.099 214 Q CA -1.366 54.380 55.803 -0.095 0.000 0.806 214 Q CB 1.405 30.149 28.738 0.009 0.000 1.419 214 Q HN 0.212 nan 8.270 nan 0.000 0.427 215 Y N 0.473 120.848 120.300 0.126 0.000 2.336 215 Y HA 0.596 5.146 4.550 -0.000 0.000 0.335 215 Y C 0.024 176.062 175.900 0.231 0.000 1.046 215 Y CA -0.018 58.209 58.100 0.212 0.000 1.198 215 Y CB 1.667 40.292 38.460 0.274 0.000 1.182 215 Y HN 0.772 nan 8.280 nan 0.000 0.502 216 A N 2.524 125.584 122.820 0.400 0.000 2.380 216 A HA 0.724 5.044 4.320 -0.001 0.000 0.315 216 A C -1.260 176.530 177.584 0.344 0.000 1.101 216 A CA -0.826 51.399 52.037 0.314 0.000 0.771 216 A CB 1.005 20.148 19.000 0.238 0.000 1.287 216 A HN 0.477 nan 8.150 nan 0.000 0.436 217 V N 3.563 123.582 119.914 0.175 0.000 2.356 217 V HA 0.129 4.249 4.120 -0.001 0.000 0.258 217 V C 0.821 176.911 176.094 -0.007 0.000 1.065 217 V CA 0.129 62.470 62.300 0.068 0.000 0.935 217 V CB -0.566 31.268 31.823 0.018 0.000 1.061 217 V HN 1.001 nan 8.190 nan 0.000 0.484 218 H N 3.096 122.135 119.070 -0.052 0.000 2.563 218 H HA 0.277 4.833 4.556 -0.001 0.000 0.264 218 H C 1.058 176.336 175.328 -0.083 0.000 0.957 218 H CA 0.691 56.706 56.048 -0.055 0.000 1.173 218 H CB 1.402 31.124 29.762 -0.068 0.000 1.420 218 H HN 0.691 nan 8.280 nan 0.000 0.551 219 G N 0.324 109.097 108.800 -0.045 0.000 2.660 219 G HA2 0.448 4.408 3.960 -0.001 0.000 0.294 219 G HA3 0.448 4.408 3.960 -0.001 0.000 0.294 219 G C -1.467 173.470 174.900 0.063 0.000 1.369 219 G CA -0.350 44.734 45.100 -0.027 0.000 0.912 219 G HN -0.016 nan 8.290 nan 0.000 0.479 220 V N 1.162 121.180 119.914 0.173 0.000 2.407 220 V HA 0.339 4.459 4.120 -0.001 0.000 0.291 220 V C 0.370 176.577 176.094 0.189 0.000 1.018 220 V CA -0.700 61.675 62.300 0.124 0.000 0.842 220 V CB 1.388 33.215 31.823 0.006 0.000 0.996 220 V HN 0.839 nan 8.190 nan 0.000 0.426 221 T N 3.407 118.078 114.554 0.195 0.000 2.822 221 T HA 0.022 4.371 4.350 -0.001 0.000 0.288 221 T C 1.053 175.687 174.700 -0.111 0.000 0.991 221 T CA 0.964 62.990 62.100 -0.123 0.000 1.176 221 T CB 0.839 69.662 68.868 -0.075 0.000 0.951 221 T HN 0.816 nan 8.240 nan 0.000 0.526 222 S N 2.469 118.028 115.700 -0.235 0.000 2.811 222 S HA 0.476 4.946 4.470 -0.001 0.000 0.237 222 S C -0.092 174.559 174.600 0.085 0.000 1.038 222 S CA -0.339 57.871 58.200 0.018 0.000 0.881 222 S CB 0.187 63.398 63.200 0.018 0.000 0.815 222 S HN 0.696 nan 8.310 nan 0.000 0.582 223 F N 0.821 120.642 119.950 -0.216 0.000 2.713 223 F HA 0.771 5.297 4.527 -0.000 0.000 0.311 223 F C -0.975 174.737 175.800 -0.145 0.000 1.141 223 F CA -1.139 56.752 58.000 -0.182 0.000 0.939 223 F CB 1.266 40.151 39.000 -0.192 0.000 1.325 223 F HN 0.082 nan 8.300 nan 0.000 0.453 224 V N -1.499 118.577 119.914 0.271 0.000 3.156 224 V HA 0.784 4.903 4.120 -0.001 0.000 0.311 224 V C -0.140 176.294 176.094 0.567 0.000 1.208 224 V CA -0.656 61.845 62.300 0.335 0.000 1.063 224 V CB 0.882 32.807 31.823 0.169 0.000 1.098 224 V HN 1.224 nan 8.190 nan 0.000 0.452 225 S N -0.418 115.599 115.700 0.528 0.000 2.579 225 S HA 0.276 4.746 4.470 -0.001 0.000 0.275 225 S C 1.026 175.747 174.600 0.202 0.000 1.345 225 S CA 0.080 58.502 58.200 0.371 0.000 1.031 225 S CB 0.552 63.770 63.200 0.029 0.000 0.892 225 S HN 0.761 nan 8.310 nan 0.000 0.529 226 R N 2.475 123.066 120.500 0.152 0.000 2.235 226 R HA 0.102 4.442 4.340 -0.001 0.000 0.213 226 R C 1.732 178.060 176.300 0.047 0.000 1.059 226 R CA 0.881 57.032 56.100 0.084 0.000 0.997 226 R CB -0.285 30.051 30.300 0.059 0.000 0.884 226 R HN 0.638 nan 8.270 nan 0.000 0.462 227 L N -0.750 120.489 121.223 0.027 0.000 2.217 227 L HA 0.092 4.431 4.340 -0.001 0.000 0.211 227 L C 1.100 177.976 176.870 0.009 0.000 1.107 227 L CA 0.559 55.399 54.840 0.000 0.000 0.783 227 L CB -0.104 41.933 42.059 -0.036 0.000 0.919 227 L HN 0.292 nan 8.230 nan 0.000 0.442 228 G N -3.095 105.722 108.800 0.028 0.000 2.321 228 G HA2 0.083 4.043 3.960 -0.001 0.000 0.298 228 G HA3 0.083 4.043 3.960 -0.001 0.000 0.298 228 G C -0.319 174.612 174.900 0.051 0.000 1.385 228 G CA -0.358 44.762 45.100 0.033 0.000 0.856 228 G HN -0.207 nan 8.290 nan 0.000 0.584 229 c N 0.194 118.824 118.600 0.050 0.000 2.508 229 c HA 0.128 4.697 4.570 -0.001 0.000 0.280 229 c C 1.324 175.442 174.090 0.046 0.000 1.262 229 c CA 1.006 57.370 56.329 0.057 0.000 1.706 229 c CB -0.835 41.706 42.510 0.052 0.000 2.078 229 c HN 0.757 nan 8.230 nan 0.000 0.480 230 N N 1.247 119.965 118.700 0.030 0.000 2.558 230 N HA 0.348 5.088 4.740 -0.001 0.000 0.233 230 N C -1.323 174.185 175.510 -0.004 0.000 1.038 230 N CA 0.266 53.327 53.050 0.018 0.000 0.934 230 N CB 0.809 39.307 38.487 0.018 0.000 1.175 230 N HN 0.223 nan 8.380 nan 0.000 0.512 231 V N 1.565 121.467 119.914 -0.021 0.000 2.588 231 V HA 0.287 4.406 4.120 -0.001 0.000 0.304 231 V C 0.348 176.385 176.094 -0.096 0.000 1.042 231 V CA -0.780 61.480 62.300 -0.065 0.000 0.877 231 V CB 1.858 33.622 31.823 -0.097 0.000 0.996 231 V HN 0.582 nan 8.190 nan 0.000 0.425 232 T N 5.304 119.794 114.554 -0.107 0.000 2.908 232 T HA 0.161 4.510 4.350 -0.001 0.000 0.301 232 T C 0.980 175.538 174.700 -0.236 0.000 1.019 232 T CA 0.295 62.314 62.100 -0.134 0.000 1.152 232 T CB -0.086 68.710 68.868 -0.121 0.000 0.966 232 T HN 0.751 nan 8.240 nan 0.000 0.540 233 R N 0.498 120.825 120.500 -0.289 0.000 3.875 233 R HA -0.132 4.208 4.340 -0.001 0.000 0.321 233 R C -0.410 175.613 176.300 -0.461 0.000 1.196 233 R CA 0.653 56.402 56.100 -0.585 0.000 0.868 233 R CB -0.746 29.063 30.300 -0.818 0.000 1.333 233 R HN 0.398 nan 8.270 nan 0.000 0.522 234 K N 0.110 120.344 120.400 -0.276 0.000 2.842 234 K HA 0.294 4.614 4.320 -0.001 0.000 0.176 234 K C -2.599 174.057 176.600 0.094 0.000 1.080 234 K CA -1.880 54.184 56.287 -0.371 0.000 0.954 234 K CB 1.581 33.796 32.500 -0.475 0.000 1.203 234 K HN -0.027 nan 8.250 nan 0.000 0.611 235 P HA -0.010 nan 4.420 nan 0.000 0.269 235 P C -0.137 177.370 177.300 0.345 0.000 1.217 235 P CA 0.237 63.531 63.100 0.324 0.000 0.783 235 P CB 0.494 32.399 31.700 0.342 0.000 0.898 236 T N 1.111 115.755 114.554 0.150 0.000 2.919 236 T HA 0.231 4.581 4.350 -0.001 0.000 0.302 236 T C 0.073 174.590 174.700 -0.304 0.000 1.031 236 T CA -0.145 61.892 62.100 -0.105 0.000 1.127 236 T CB 0.102 68.861 68.868 -0.181 0.000 0.952 236 T HN 0.031 nan 8.240 nan 0.000 0.540 237 V N 4.169 123.636 119.914 -0.746 0.000 2.483 237 V HA 0.605 4.725 4.120 -0.001 0.000 0.295 237 V C -0.680 174.886 176.094 -0.880 0.000 1.035 237 V CA -0.757 61.041 62.300 -0.835 0.000 0.896 237 V CB 0.899 31.766 31.823 -1.592 0.000 0.986 237 V HN 0.702 nan 8.190 nan 0.000 0.447 238 F N 0.412 120.185 119.950 -0.294 0.000 2.577 238 F HA 0.543 5.070 4.527 -0.000 0.000 0.318 238 F C 0.682 176.411 175.800 -0.117 0.000 1.065 238 F CA -0.874 57.023 58.000 -0.170 0.000 0.929 238 F CB 1.639 40.574 39.000 -0.108 0.000 1.237 238 F HN 0.299 nan 8.300 nan 0.000 0.468 239 T N 1.492 116.113 114.554 0.111 0.000 2.870 239 T HA 0.166 4.515 4.350 -0.001 0.000 0.300 239 T C 0.183 174.961 174.700 0.130 0.000 0.989 239 T CA -0.388 61.756 62.100 0.072 0.000 1.139 239 T CB 0.248 69.093 68.868 -0.038 0.000 0.920 239 T HN 0.473 nan 8.240 nan 0.000 0.537 240 R N 3.724 124.316 120.500 0.153 0.000 2.248 240 R HA 0.209 4.549 4.340 -0.001 0.000 0.337 240 R C 1.025 177.443 176.300 0.198 0.000 1.085 240 R CA -0.267 55.909 56.100 0.127 0.000 0.934 240 R CB -0.156 30.178 30.300 0.057 0.000 1.034 240 R HN 0.520 nan 8.270 nan 0.000 0.465 241 V N 3.040 123.037 119.914 0.138 0.000 2.324 241 V HA -0.315 3.805 4.120 -0.001 0.000 0.250 241 V C 2.187 178.356 176.094 0.125 0.000 1.060 241 V CA 2.360 64.748 62.300 0.147 0.000 1.042 241 V CB -0.532 31.309 31.823 0.030 0.000 0.650 241 V HN 0.946 nan 8.190 nan 0.000 0.450 242 S N 0.785 116.497 115.700 0.020 0.000 2.500 242 S HA -0.041 4.428 4.470 -0.001 0.000 0.239 242 S C 1.766 176.346 174.600 -0.032 0.000 0.989 242 S CA 1.100 59.289 58.200 -0.019 0.000 0.951 242 S CB -0.359 62.816 63.200 -0.040 0.000 0.759 242 S HN 0.614 nan 8.310 nan 0.000 0.523 243 A N -0.334 122.440 122.820 -0.077 0.000 2.218 243 A HA 0.392 4.712 4.320 -0.001 0.000 0.209 243 A C 0.967 178.265 177.584 -0.476 0.000 1.168 243 A CA 0.045 51.899 52.037 -0.304 0.000 0.804 243 A CB -0.350 18.370 19.000 -0.467 0.000 0.834 243 A HN 0.630 nan 8.150 nan 0.000 0.482 244 Y N -1.128 119.217 120.300 0.074 0.000 2.641 244 Y HA 0.259 4.809 4.550 -0.001 0.000 0.248 244 Y C 1.560 177.581 175.900 0.202 0.000 1.170 244 Y CA -0.904 57.306 58.100 0.184 0.000 1.201 244 Y CB 0.271 38.862 38.460 0.219 0.000 1.232 244 Y HN 0.125 nan 8.280 nan 0.000 0.537 245 I N -0.479 120.201 120.570 0.184 0.000 2.151 245 I HA -0.311 3.859 4.170 -0.001 0.000 0.243 245 I C 2.106 178.277 176.117 0.090 0.000 1.080 245 I CA 1.453 62.816 61.300 0.106 0.000 1.339 245 I CB -1.174 36.848 38.000 0.036 0.000 1.039 245 I HN 0.144 nan 8.210 nan 0.000 0.409 246 S N -0.283 115.478 115.700 0.101 0.000 2.368 246 S HA -0.231 4.239 4.470 -0.001 0.000 0.225 246 S C 1.682 176.348 174.600 0.109 0.000 1.030 246 S CA 1.354 59.601 58.200 0.078 0.000 0.999 246 S CB -0.478 62.769 63.200 0.077 0.000 0.844 246 S HN 0.601 nan 8.310 nan 0.000 0.459 247 W N 2.317 123.642 121.300 0.042 0.000 2.355 247 W HA -0.074 4.586 4.660 -0.000 0.000 0.309 247 W C 1.708 178.215 176.519 -0.020 0.000 1.206 247 W CA 1.040 58.410 57.345 0.043 0.000 1.284 247 W CB -0.587 28.984 29.460 0.185 0.000 1.145 247 W HN 0.193 nan 8.180 nan 0.000 0.502 248 I N 1.089 121.639 120.570 -0.034 0.000 2.163 248 I HA -0.413 3.756 4.170 -0.001 0.000 0.243 248 I C 2.226 178.100 176.117 -0.406 0.000 1.085 248 I CA 1.718 62.822 61.300 -0.327 0.000 1.347 248 I CB -0.819 37.139 38.000 -0.070 0.000 1.044 248 I HN 0.064 nan 8.210 nan 0.000 0.408 249 N N 1.038 119.599 118.700 -0.233 0.000 2.120 249 N HA -0.161 4.578 4.740 -0.001 0.000 0.188 249 N C 1.546 176.895 175.510 -0.269 0.000 1.024 249 N CA 1.240 54.155 53.050 -0.225 0.000 0.852 249 N CB -0.629 37.785 38.487 -0.122 0.000 1.003 249 N HN 0.393 nan 8.380 nan 0.000 0.424 250 N N 0.722 119.264 118.700 -0.262 0.000 2.166 250 N HA -0.067 4.673 4.740 -0.001 0.000 0.186 250 N C 1.872 177.173 175.510 -0.348 0.000 1.019 250 N CA 0.485 53.386 53.050 -0.248 0.000 0.856 250 N CB -0.340 38.039 38.487 -0.181 0.000 0.993 250 N HN 0.063 nan 8.380 nan 0.000 0.426 251 V N 1.558 121.130 119.914 -0.569 0.000 2.323 251 V HA -0.094 4.026 4.120 -0.001 0.000 0.244 251 V C 2.213 177.942 176.094 -0.609 0.000 1.041 251 V CA 1.055 62.980 62.300 -0.624 0.000 1.025 251 V CB -0.315 30.938 31.823 -0.951 0.000 0.656 251 V HN 0.196 nan 8.190 nan 0.000 0.451 252 I N 0.650 120.743 120.570 -0.794 0.000 2.493 252 I HA -0.170 4.000 4.170 -0.001 0.000 0.254 252 I C 2.430 178.354 176.117 -0.322 0.000 1.160 252 I CA 1.353 62.153 61.300 -0.835 0.000 1.445 252 I CB -0.442 37.029 38.000 -0.881 0.000 1.086 252 I HN 0.283 nan 8.210 nan 0.000 0.433 253 A N 0.076 122.744 122.820 -0.254 0.000 2.169 253 A HA -0.036 4.284 4.320 -0.001 0.000 0.212 253 A C 1.979 179.516 177.584 -0.080 0.000 1.153 253 A CA 1.242 53.201 52.037 -0.130 0.000 0.756 253 A CB -0.249 18.678 19.000 -0.122 0.000 0.813 253 A HN 0.470 nan 8.150 nan 0.000 0.471 254 S N -1.290 114.354 115.700 -0.093 0.000 2.846 254 S HA 0.322 4.792 4.470 -0.001 0.000 0.249 254 S C 0.028 174.632 174.600 0.007 0.000 1.028 254 S CA -0.706 57.468 58.200 -0.043 0.000 1.043 254 S CB -0.024 63.138 63.200 -0.062 0.000 0.990 254 S HN 0.367 nan 8.310 nan 0.000 0.564 255 N N 0.000 118.740 118.700 0.066 0.000 1.763 255 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 255 N CA 0.000 53.169 53.050 0.198 0.000 0.885 255 N CB 0.000 38.669 38.487 0.302 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667