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 2p37_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNXX XETNALHFVF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FDATFTFLIK DATA SEQUENCE SSDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 D N 1.114 121.506 120.400 -0.014 0.000 2.361 2 D HA 0.475 5.123 4.640 0.013 0.000 0.239 2 D C 0.208 176.511 176.300 0.006 0.000 1.200 2 D CA 0.746 54.734 54.000 -0.020 0.000 0.915 2 D CB 0.731 41.487 40.800 -0.073 0.000 1.170 2 D HN 0.402 nan 8.370 nan 0.000 0.444 3 T N 1.303 115.871 114.554 0.024 0.000 2.794 3 T HA 0.477 4.835 4.350 0.013 0.000 0.280 3 T C -0.100 174.621 174.700 0.036 0.000 0.987 3 T CA -0.571 61.565 62.100 0.061 0.000 0.993 3 T CB 0.709 69.628 68.868 0.085 0.000 0.939 3 T HN 0.098 nan 8.240 nan 0.000 0.449 4 I N 3.669 124.275 120.570 0.059 0.000 2.466 4 I HA 0.387 4.565 4.170 0.013 0.000 0.289 4 I C -0.452 175.750 176.117 0.141 0.000 1.026 4 I CA -0.817 60.488 61.300 0.009 0.000 1.078 4 I CB 1.887 39.668 38.000 -0.366 0.000 1.249 4 I HN 0.319 nan 8.210 nan 0.000 0.429 5 V N 5.550 125.528 119.914 0.107 0.000 2.398 5 V HA 0.829 4.957 4.120 0.013 0.000 0.286 5 V C 0.271 176.439 176.094 0.124 0.000 1.026 5 V CA -0.389 61.997 62.300 0.143 0.000 0.868 5 V CB 1.553 33.447 31.823 0.119 0.000 0.982 5 V HN 0.896 nan 8.190 nan 0.000 0.443 6 A N 4.410 127.343 122.820 0.189 0.000 2.515 6 A HA 0.891 5.219 4.320 0.013 0.000 0.296 6 A C -1.225 176.503 177.584 0.240 0.000 1.094 6 A CA -0.595 51.548 52.037 0.177 0.000 0.718 6 A CB 2.151 21.243 19.000 0.153 0.000 1.307 6 A HN 0.560 nan 8.150 nan 0.000 0.408 7 V N 2.327 122.416 119.914 0.292 0.000 2.347 7 V HA 0.386 4.514 4.120 0.013 0.000 0.280 7 V C -0.077 176.133 176.094 0.194 0.000 1.021 7 V CA -0.328 62.134 62.300 0.270 0.000 0.847 7 V CB 1.139 33.171 31.823 0.350 0.000 0.990 7 V HN 0.986 nan 8.190 nan 0.000 0.444 8 E N 5.469 125.738 120.200 0.114 0.000 2.204 8 E HA 0.643 5.001 4.350 0.013 0.000 0.276 8 E C -1.512 175.051 176.600 -0.062 0.000 0.974 8 E CA -0.980 55.450 56.400 0.050 0.000 0.815 8 E CB 1.877 31.617 29.700 0.067 0.000 1.119 8 E HN 0.329 nan 8.360 nan 0.000 0.393 9 L N 3.167 124.317 121.223 -0.121 0.000 2.313 9 L HA 0.267 4.615 4.340 0.013 0.000 0.273 9 L C -0.714 176.153 176.870 -0.004 0.000 1.028 9 L CA -0.353 54.312 54.840 -0.292 0.000 0.871 9 L CB 0.757 42.465 42.059 -0.585 0.000 1.242 9 L HN 0.621 nan 8.230 nan 0.000 0.434 10 D N 1.006 121.382 120.400 -0.041 0.000 2.373 10 D HA 0.200 4.848 4.640 0.013 0.000 0.227 10 D C 1.119 177.465 176.300 0.077 0.000 1.091 10 D CA -0.063 53.889 54.000 -0.080 0.000 0.840 10 D CB 1.453 41.983 40.800 -0.450 0.000 1.060 10 D HN 0.585 nan 8.370 nan 0.000 0.502 11 T N 0.981 115.659 114.554 0.208 0.000 3.081 11 T HA 0.046 4.404 4.350 0.013 0.000 0.255 11 T C 0.563 175.395 174.700 0.220 0.000 1.113 11 T CA 0.165 62.393 62.100 0.213 0.000 1.082 11 T CB -0.118 68.873 68.868 0.204 0.000 0.939 11 T HN 0.368 nan 8.240 nan 0.000 0.506 12 Y N 2.417 122.789 120.300 0.121 0.000 2.326 12 Y HA 0.495 5.053 4.550 0.013 0.000 0.329 12 Y C -3.108 172.888 175.900 0.161 0.000 0.973 12 Y CA -3.025 55.156 58.100 0.134 0.000 1.162 12 Y CB 2.010 40.555 38.460 0.141 0.000 1.147 12 Y HN -0.062 nan 8.280 nan 0.000 0.456 13 P HA 0.178 nan 4.420 nan 0.000 0.275 13 P C -1.363 175.755 177.300 -0.303 0.000 1.276 13 P CA 0.067 63.022 63.100 -0.242 0.000 0.782 13 P CB 0.342 31.886 31.700 -0.259 0.000 0.851 14 N N 1.203 119.894 118.700 -0.016 0.000 3.105 14 N HA 0.074 4.822 4.740 0.013 0.000 0.256 14 N C 1.187 176.691 175.510 -0.011 0.000 1.174 14 N CA -0.234 52.856 53.050 0.067 0.000 1.030 14 N CB 0.110 38.692 38.487 0.158 0.000 1.305 14 N HN 0.342 nan 8.380 nan 0.000 0.509 15 T N -2.810 111.710 114.554 -0.057 0.000 3.007 15 T HA -0.116 4.242 4.350 0.013 0.000 0.270 15 T C 0.966 175.639 174.700 -0.045 0.000 1.107 15 T CA 0.919 62.972 62.100 -0.078 0.000 1.118 15 T CB 0.060 68.874 68.868 -0.090 0.000 0.889 15 T HN 0.192 nan 8.240 nan 0.000 0.506 16 D N 1.681 122.073 120.400 -0.013 0.000 2.347 16 D HA 0.100 4.747 4.640 0.013 0.000 0.215 16 D C 1.358 177.650 176.300 -0.013 0.000 0.976 16 D CA 0.585 54.580 54.000 -0.008 0.000 0.884 16 D CB 0.033 40.839 40.800 0.009 0.000 0.915 16 D HN 0.742 nan 8.370 nan 0.000 0.526 17 I N -4.382 116.180 120.570 -0.014 0.000 3.707 17 I HA 0.496 4.674 4.170 0.013 0.000 0.330 17 I C 1.051 177.138 176.117 -0.049 0.000 1.572 17 I CA -0.435 60.850 61.300 -0.025 0.000 1.104 17 I CB 0.798 38.791 38.000 -0.012 0.000 1.240 17 I HN -0.103 nan 8.210 nan 0.000 0.475 18 G N 0.292 109.052 108.800 -0.067 0.000 2.176 18 G HA2 -0.249 3.719 3.960 0.013 0.000 0.253 18 G HA3 -0.249 3.719 3.960 0.013 0.000 0.253 18 G C -0.184 174.629 174.900 -0.146 0.000 0.979 18 G CA 0.077 45.119 45.100 -0.097 0.000 0.641 18 G HN 0.482 nan 8.290 nan 0.000 0.530 19 D N 2.142 122.456 120.400 -0.144 0.000 2.443 19 D HA 0.396 5.044 4.640 0.013 0.000 0.239 19 D C -1.201 174.871 176.300 -0.381 0.000 1.136 19 D CA -0.655 53.184 54.000 -0.268 0.000 0.879 19 D CB 0.955 41.686 40.800 -0.116 0.000 1.195 19 D HN 0.235 nan 8.370 nan 0.000 0.443 20 P HA 0.016 nan 4.420 nan 0.000 0.271 20 P C 0.110 177.012 177.300 -0.664 0.000 1.244 20 P CA -0.252 62.416 63.100 -0.721 0.000 0.793 20 P CB 0.362 31.341 31.700 -1.202 0.000 0.984 21 S N -0.947 114.380 115.700 -0.622 0.000 2.763 21 S HA 0.153 4.631 4.470 0.013 0.000 0.237 21 S C -0.082 174.386 174.600 -0.220 0.000 0.966 21 S CA -0.303 57.697 58.200 -0.334 0.000 1.017 21 S CB -1.515 61.579 63.200 -0.177 0.000 0.780 21 S HN 0.437 nan 8.310 nan 0.000 0.476 22 Y N -3.434 116.868 120.300 0.003 0.000 2.588 22 Y HA 0.795 5.353 4.550 0.013 0.000 0.343 22 Y C -3.424 172.594 175.900 0.197 0.000 1.065 22 Y CA -3.888 54.244 58.100 0.053 0.000 1.038 22 Y CB -0.268 38.223 38.460 0.052 0.000 1.297 22 Y HN -0.163 nan 8.280 nan 0.000 0.467 23 P HA 0.103 nan 4.420 nan 0.000 0.265 23 P C -0.835 176.836 177.300 0.617 0.000 1.187 23 P CA 0.878 64.201 63.100 0.373 0.000 0.766 23 P CB 0.173 31.941 31.700 0.114 0.000 0.820 24 H N 1.491 120.864 119.070 0.506 0.000 3.046 24 H HA 0.444 5.008 4.556 0.014 0.000 0.363 24 H C -0.559 174.986 175.328 0.361 0.000 1.203 24 H CA -1.198 55.133 56.048 0.472 0.000 1.169 24 H CB 0.532 30.516 29.762 0.370 0.000 1.851 24 H HN 0.283 nan 8.280 nan 0.000 0.546 25 I N 0.097 120.790 120.570 0.205 0.000 2.532 25 I HA 0.773 4.951 4.170 0.013 0.000 0.292 25 I C 0.141 176.344 176.117 0.143 0.000 1.014 25 I CA -0.500 60.790 61.300 -0.018 0.000 1.340 25 I CB 1.512 39.414 38.000 -0.163 0.000 1.422 25 I HN 0.710 nan 8.210 nan 0.000 0.528 26 G N 5.582 114.447 108.800 0.110 0.000 2.659 26 G HA2 0.668 4.636 3.960 0.013 0.000 0.296 26 G HA3 0.668 4.636 3.960 0.013 0.000 0.296 26 G C -1.248 173.725 174.900 0.122 0.000 1.369 26 G CA -0.843 44.354 45.100 0.160 0.000 0.937 26 G HN 0.640 nan 8.290 nan 0.000 0.485 27 I N 1.678 122.306 120.570 0.097 0.000 2.312 27 I HA 0.244 4.422 4.170 0.013 0.000 0.290 27 I C -0.943 175.216 176.117 0.070 0.000 1.008 27 I CA -0.635 60.734 61.300 0.115 0.000 1.226 27 I CB 1.600 39.693 38.000 0.155 0.000 1.371 27 I HN 0.199 nan 8.210 nan 0.000 0.468 28 D N 7.954 128.437 120.400 0.137 0.000 2.303 28 D HA 0.438 5.086 4.640 0.013 0.000 0.236 28 D C -0.378 176.038 176.300 0.194 0.000 1.068 28 D CA -0.144 53.936 54.000 0.133 0.000 0.830 28 D CB 2.103 43.037 40.800 0.224 0.000 1.109 28 D HN 0.151 nan 8.370 nan 0.000 0.496 29 I N 2.373 123.028 120.570 0.143 0.000 2.437 29 I HA 0.140 4.318 4.170 0.013 0.000 0.279 29 I C 0.756 176.964 176.117 0.152 0.000 1.028 29 I CA -0.549 60.862 61.300 0.185 0.000 1.142 29 I CB 0.978 39.106 38.000 0.213 0.000 1.266 29 I HN 0.432 nan 8.210 nan 0.000 0.461 30 K N 1.714 122.266 120.400 0.253 0.000 3.104 30 K HA -0.209 4.119 4.320 0.013 0.000 0.285 30 K C 0.247 176.885 176.600 0.063 0.000 1.136 30 K CA 0.971 57.424 56.287 0.277 0.000 0.842 30 K CB -0.758 31.844 32.500 0.171 0.000 1.217 30 K HN 0.621 nan 8.250 nan 0.000 0.467 31 S N -0.765 114.759 115.700 -0.294 0.000 2.533 31 S HA 0.306 4.784 4.470 0.013 0.000 0.271 31 S C 0.441 174.294 174.600 -1.244 0.000 1.143 31 S CA -0.405 57.310 58.200 -0.808 0.000 0.891 31 S CB 2.285 65.277 63.200 -0.347 0.000 1.105 31 S HN 0.049 nan 8.310 nan 0.000 0.468 32 V N 4.078 123.069 119.914 -1.539 0.000 2.720 32 V HA 0.054 4.182 4.120 0.013 0.000 0.256 32 V C 0.898 176.842 176.094 -0.251 0.000 1.082 32 V CA 1.535 63.454 62.300 -0.635 0.000 1.101 32 V CB -0.528 31.134 31.823 -0.267 0.000 0.693 32 V HN 0.697 nan 8.190 nan 0.000 0.479 33 R N 1.357 121.701 120.500 -0.260 0.000 2.220 33 R HA 0.273 4.621 4.340 0.013 0.000 0.340 33 R C 0.378 176.602 176.300 -0.126 0.000 1.076 33 R CA -0.066 55.948 56.100 -0.142 0.000 0.920 33 R CB 0.582 30.801 30.300 -0.134 0.000 1.062 33 R HN 0.315 nan 8.270 nan 0.000 0.469 34 S N 2.937 118.596 115.700 -0.069 0.000 2.558 34 S HA -0.009 4.469 4.470 0.013 0.000 0.288 34 S C 1.195 175.710 174.600 -0.142 0.000 1.318 34 S CA -0.346 57.817 58.200 -0.061 0.000 1.056 34 S CB 0.748 63.960 63.200 0.020 0.000 0.853 34 S HN 0.434 nan 8.310 nan 0.000 0.505 35 K N 1.266 121.521 120.400 -0.241 0.000 2.148 35 K HA 0.125 4.453 4.320 0.013 0.000 0.204 35 K C 0.352 176.687 176.600 -0.442 0.000 1.050 35 K CA 1.262 57.258 56.287 -0.483 0.000 0.942 35 K CB -0.099 31.761 32.500 -1.067 0.000 0.724 35 K HN 0.331 nan 8.250 nan 0.000 0.446 36 K N -0.174 120.056 120.400 -0.285 0.000 2.523 36 K HA 0.286 4.614 4.320 0.013 0.000 0.257 36 K C -1.232 175.369 176.600 0.002 0.000 0.932 36 K CA -0.406 55.812 56.287 -0.115 0.000 0.812 36 K CB 2.025 34.492 32.500 -0.055 0.000 1.326 36 K HN 0.089 nan 8.250 nan 0.000 0.433 37 T N -0.889 113.700 114.554 0.058 0.000 2.896 37 T HA 0.929 5.287 4.350 0.013 0.000 0.297 37 T C -1.082 173.723 174.700 0.176 0.000 1.108 37 T CA -0.983 61.206 62.100 0.150 0.000 1.004 37 T CB 1.881 70.830 68.868 0.135 0.000 1.159 37 T HN 0.506 nan 8.240 nan 0.000 0.499 38 A N 1.260 124.220 122.820 0.233 0.000 2.435 38 A HA 0.764 5.092 4.320 0.013 0.000 0.304 38 A C -0.326 177.440 177.584 0.303 0.000 1.064 38 A CA -1.073 51.090 52.037 0.211 0.000 0.727 38 A CB 1.503 20.588 19.000 0.142 0.000 1.284 38 A HN 1.084 nan 8.150 nan 0.000 0.415 39 K N 0.918 121.413 120.400 0.159 0.000 2.448 39 K HA 0.211 4.539 4.320 0.013 0.000 0.278 39 K C -1.088 175.649 176.600 0.228 0.000 1.009 39 K CA 0.253 56.548 56.287 0.015 0.000 0.995 39 K CB 0.402 32.535 32.500 -0.612 0.000 0.917 39 K HN 0.644 nan 8.250 nan 0.000 0.481 40 W N 5.185 126.545 121.300 0.099 0.000 2.683 40 W HA 0.270 4.937 4.660 0.012 0.000 0.329 40 W C -1.329 175.257 176.519 0.112 0.000 1.037 40 W CA -1.260 56.157 57.345 0.120 0.000 1.232 40 W CB 0.798 30.347 29.460 0.148 0.000 1.390 40 W HN 0.671 nan 8.180 nan 0.000 0.465 41 N N 7.141 125.792 118.700 -0.081 0.000 2.719 41 N HA 0.065 4.813 4.740 0.013 0.000 0.243 41 N C 0.248 175.363 175.510 -0.657 0.000 1.104 41 N CA -0.340 52.532 53.050 -0.297 0.000 0.981 41 N CB 0.258 38.675 38.487 -0.118 0.000 1.290 41 N HN 0.403 nan 8.380 nan 0.000 0.513 42 M N 2.808 121.737 119.600 -1.118 0.000 2.284 42 M HA -0.048 4.440 4.480 0.013 0.000 0.351 42 M C -0.568 175.400 176.300 -0.553 0.000 1.443 42 M CA 0.894 55.565 55.300 -1.048 0.000 1.031 42 M CB 0.247 32.231 32.600 -1.026 0.000 1.893 42 M HN 0.510 nan 8.290 nan 0.000 0.456 43 Q N 4.670 124.041 119.800 -0.716 0.000 2.390 43 Q HA 0.240 4.588 4.340 0.013 0.000 0.249 43 Q C -0.298 175.480 176.000 -0.371 0.000 0.996 43 Q CA -0.263 55.116 55.803 -0.707 0.000 0.899 43 Q CB 0.611 28.669 28.738 -1.133 0.000 1.216 43 Q HN 0.629 nan 8.270 nan 0.000 0.465 44 N N 1.337 119.912 118.700 -0.208 0.000 2.452 44 N HA 0.040 4.788 4.740 0.013 0.000 0.266 44 N C 0.717 176.203 175.510 -0.040 0.000 1.209 44 N CA 0.717 53.719 53.050 -0.081 0.000 0.929 44 N CB 0.292 38.733 38.487 -0.077 0.000 1.063 44 N HN 0.901 nan 8.380 nan 0.000 0.472 45 G N 2.209 111.028 108.800 0.031 0.000 2.184 45 G HA2 -0.238 3.730 3.960 0.013 0.000 0.264 45 G HA3 -0.238 3.730 3.960 0.013 0.000 0.264 45 G C -0.268 174.662 174.900 0.050 0.000 0.975 45 G CA 0.150 45.276 45.100 0.044 0.000 0.642 45 G HN 0.537 nan 8.290 nan 0.000 0.536 46 K N 0.309 120.742 120.400 0.056 0.000 2.110 46 K HA 0.597 4.925 4.320 0.013 0.000 0.263 46 K C 0.392 177.126 176.600 0.224 0.000 0.975 46 K CA -0.813 55.536 56.287 0.103 0.000 0.895 46 K CB 2.224 34.724 32.500 0.000 0.000 1.060 46 K HN 0.076 nan 8.250 nan 0.000 0.448 47 V N 2.126 122.113 119.914 0.123 0.000 2.439 47 V HA 0.172 4.300 4.120 0.013 0.000 0.271 47 V C 0.919 176.868 176.094 -0.240 0.000 1.040 47 V CA -0.219 62.047 62.300 -0.057 0.000 1.002 47 V CB 0.493 32.294 31.823 -0.038 0.000 1.000 47 V HN 0.833 nan 8.190 nan 0.000 0.477 48 G N 3.536 111.767 108.800 -0.948 0.000 2.434 48 G HA2 0.609 4.577 3.960 0.013 0.000 0.330 48 G HA3 0.609 4.577 3.960 0.013 0.000 0.330 48 G C -0.455 173.776 174.900 -1.115 0.000 1.155 48 G CA -0.384 43.776 45.100 -1.568 0.000 0.917 48 G HN 0.579 nan 8.290 nan 0.000 0.493 49 T N 0.278 114.489 114.554 -0.570 0.000 2.824 49 T HA 0.637 4.995 4.350 0.013 0.000 0.282 49 T C -0.103 174.426 174.700 -0.285 0.000 0.993 49 T CA -0.131 61.760 62.100 -0.349 0.000 0.967 49 T CB 1.635 70.345 68.868 -0.263 0.000 0.960 49 T HN 0.865 nan 8.240 nan 0.000 0.441 50 A N 3.242 125.762 122.820 -0.500 0.000 2.318 50 A HA 0.739 5.067 4.320 0.013 0.000 0.324 50 A C -1.015 176.207 177.584 -0.603 0.000 1.170 50 A CA -0.664 51.018 52.037 -0.591 0.000 0.810 50 A CB 0.322 18.664 19.000 -1.096 0.000 1.198 50 A HN 0.955 nan 8.150 nan 0.000 0.484 51 H N 0.683 119.648 119.070 -0.175 0.000 2.538 51 H HA 0.657 5.221 4.556 0.014 0.000 0.353 51 H C -1.112 174.188 175.328 -0.047 0.000 1.109 51 H CA -0.342 55.650 56.048 -0.093 0.000 1.192 51 H CB 1.600 31.321 29.762 -0.069 0.000 1.555 51 H HN 0.521 nan 8.280 nan 0.000 0.518 52 I N 3.575 124.204 120.570 0.098 0.000 2.436 52 I HA 0.325 4.503 4.170 0.013 0.000 0.289 52 I C -0.927 175.240 176.117 0.083 0.000 1.010 52 I CA -0.239 61.134 61.300 0.121 0.000 1.098 52 I CB 1.346 39.451 38.000 0.175 0.000 1.266 52 I HN 0.406 nan 8.210 nan 0.000 0.434 53 I N 6.922 127.520 120.570 0.047 0.000 2.498 53 I HA 0.475 4.653 4.170 0.013 0.000 0.290 53 I C -1.207 174.839 176.117 -0.118 0.000 1.032 53 I CA -0.627 60.635 61.300 -0.063 0.000 1.073 53 I CB 1.707 39.668 38.000 -0.065 0.000 1.251 53 I HN 0.404 nan 8.210 nan 0.000 0.426 54 Y N 5.836 125.794 120.300 -0.570 0.000 2.513 54 Y HA 0.629 5.187 4.550 0.013 0.000 0.340 54 Y C -1.261 174.369 175.900 -0.450 0.000 1.055 54 Y CA -0.936 56.804 58.100 -0.600 0.000 1.020 54 Y CB 1.744 39.525 38.460 -1.131 0.000 1.301 54 Y HN 0.773 nan 8.280 nan 0.000 0.453 55 N N 0.009 118.150 118.700 -0.931 0.000 2.357 55 N HA 0.331 5.079 4.740 0.013 0.000 0.284 55 N C -0.479 174.495 175.510 -0.893 0.000 1.236 55 N CA -0.307 52.333 53.050 -0.683 0.000 0.774 55 N CB 1.811 40.081 38.487 -0.360 0.000 1.534 55 N HN 0.391 nan 8.380 nan 0.000 0.478 56 S N -0.540 114.923 115.700 -0.396 0.000 2.603 56 S HA -0.014 4.464 4.470 0.013 0.000 0.229 56 S C 1.028 175.515 174.600 -0.188 0.000 0.972 56 S CA 0.306 58.376 58.200 -0.217 0.000 0.935 56 S CB -0.585 62.621 63.200 0.010 0.000 0.769 56 S HN 0.384 nan 8.310 nan 0.000 0.536 57 V N 1.847 121.632 119.914 -0.215 0.000 2.278 57 V HA 0.149 4.277 4.120 0.013 0.000 0.238 57 V C 2.861 178.856 176.094 -0.165 0.000 1.039 57 V CA 1.683 63.892 62.300 -0.152 0.000 1.017 57 V CB -1.514 30.232 31.823 -0.129 0.000 0.657 57 V HN 0.580 nan 8.190 nan 0.000 0.462 58 G N -1.053 107.622 108.800 -0.207 0.000 2.448 58 G HA2 -0.167 3.801 3.960 0.013 0.000 0.218 58 G HA3 -0.167 3.801 3.960 0.013 0.000 0.218 58 G C 0.894 175.672 174.900 -0.204 0.000 1.135 58 G CA 0.564 45.554 45.100 -0.183 0.000 0.784 58 G HN 0.571 nan 8.290 nan 0.000 0.543 59 K N -0.808 119.386 120.400 -0.344 0.000 2.975 59 K HA -0.235 4.093 4.320 0.013 0.000 0.257 59 K C 0.440 176.994 176.600 -0.077 0.000 1.005 59 K CA 0.587 56.702 56.287 -0.287 0.000 0.738 59 K CB -0.909 31.568 32.500 -0.039 0.000 1.236 59 K HN 0.476 nan 8.250 nan 0.000 0.483 60 R N 1.578 121.979 120.500 -0.165 0.000 2.246 60 R HA 0.230 4.578 4.340 0.013 0.000 0.332 60 R C -0.696 175.696 176.300 0.153 0.000 0.974 60 R CA -0.767 55.338 56.100 0.008 0.000 0.837 60 R CB 0.604 30.884 30.300 -0.035 0.000 1.145 60 R HN 0.088 nan 8.270 nan 0.000 0.467 61 L N 3.884 125.305 121.223 0.330 0.000 2.325 61 L HA 0.302 4.650 4.340 0.013 0.000 0.284 61 L C -1.075 175.925 176.870 0.217 0.000 1.089 61 L CA 0.650 55.697 54.840 0.346 0.000 0.836 61 L CB 1.171 43.423 42.059 0.323 0.000 1.184 61 L HN 0.559 nan 8.230 nan 0.000 0.444 62 S N 3.728 119.519 115.700 0.152 0.000 2.536 62 S HA 0.948 5.426 4.470 0.013 0.000 0.298 62 S C -0.633 174.035 174.600 0.113 0.000 1.083 62 S CA -0.456 57.811 58.200 0.111 0.000 0.995 62 S CB 1.815 65.046 63.200 0.052 0.000 1.058 62 S HN 0.885 nan 8.310 nan 0.000 0.488 63 A N 1.825 124.704 122.820 0.098 0.000 2.449 63 A HA 0.819 5.147 4.320 0.013 0.000 0.302 63 A C -0.950 176.656 177.584 0.036 0.000 1.048 63 A CA -0.767 51.316 52.037 0.076 0.000 0.708 63 A CB 1.100 20.151 19.000 0.085 0.000 1.274 63 A HN 0.743 nan 8.150 nan 0.000 0.410 64 V N 0.288 120.221 119.914 0.031 0.000 2.628 64 V HA 0.798 4.926 4.120 0.013 0.000 0.306 64 V C -0.381 175.692 176.094 -0.035 0.000 1.045 64 V CA -0.834 61.477 62.300 0.018 0.000 0.905 64 V CB 1.400 33.261 31.823 0.063 0.000 0.997 64 V HN 0.656 nan 8.190 nan 0.000 0.436 65 V N 3.159 123.016 119.914 -0.094 0.000 2.487 65 V HA 0.784 4.912 4.120 0.013 0.000 0.298 65 V C 0.062 176.163 176.094 0.012 0.000 1.028 65 V CA -0.097 62.110 62.300 -0.155 0.000 0.860 65 V CB 1.712 33.234 31.823 -0.501 0.000 0.991 65 V HN 1.186 nan 8.190 nan 0.000 0.427 66 S N 3.979 119.670 115.700 -0.016 0.000 2.599 66 S HA 0.872 5.350 4.470 0.013 0.000 0.287 66 S C -1.466 173.072 174.600 -0.103 0.000 1.105 66 S CA -0.747 57.487 58.200 0.057 0.000 0.899 66 S CB 1.997 65.246 63.200 0.081 0.000 1.100 66 S HN 0.421 nan 8.310 nan 0.000 0.482 67 Y N 0.240 120.609 120.300 0.114 0.000 2.570 67 Y HA 0.508 5.065 4.550 0.013 0.000 0.345 67 Y C -1.996 173.928 175.900 0.040 0.000 1.014 67 Y CA -2.159 55.977 58.100 0.059 0.000 1.063 67 Y CB 1.901 40.408 38.460 0.079 0.000 1.272 67 Y HN 0.441 nan 8.280 nan 0.000 0.477 68 P HA -0.112 nan 4.420 nan 0.000 0.223 68 P C 0.754 178.110 177.300 0.094 0.000 1.151 68 P CA 1.370 64.535 63.100 0.108 0.000 0.787 68 P CB 0.188 31.936 31.700 0.080 0.000 0.788 69 N N -0.379 118.382 118.700 0.102 0.000 2.443 69 N HA -0.074 4.674 4.740 0.013 0.000 0.184 69 N C 1.407 176.960 175.510 0.071 0.000 1.037 69 N CA 1.843 54.933 53.050 0.066 0.000 0.896 69 N CB -1.109 37.401 38.487 0.039 0.000 0.959 69 N HN 0.251 nan 8.380 nan 0.000 0.442 70 G N -0.530 108.332 108.800 0.103 0.000 2.316 70 G HA2 -0.258 3.709 3.960 0.013 0.000 0.203 70 G HA3 -0.258 3.709 3.960 0.013 0.000 0.203 70 G C -0.429 174.539 174.900 0.115 0.000 0.999 70 G CA -0.016 45.139 45.100 0.091 0.000 0.649 70 G HN 0.675 nan 8.290 nan 0.000 0.489 71 D N 1.955 122.441 120.400 0.143 0.000 2.502 71 D HA 0.432 5.080 4.640 0.013 0.000 0.249 71 D C 0.701 177.141 176.300 0.234 0.000 1.188 71 D CA 1.257 55.362 54.000 0.175 0.000 0.890 71 D CB 0.319 41.225 40.800 0.177 0.000 1.140 71 D HN 0.718 nan 8.370 nan 0.000 0.505 72 S N 2.087 117.898 115.700 0.185 0.000 2.568 72 S HA 0.853 5.331 4.470 0.013 0.000 0.293 72 S C -0.778 173.936 174.600 0.190 0.000 1.089 72 S CA -0.960 57.354 58.200 0.190 0.000 0.945 72 S CB 1.959 65.228 63.200 0.115 0.000 1.077 72 S HN 0.667 nan 8.310 nan 0.000 0.485 73 A N 1.293 124.226 122.820 0.187 0.000 2.355 73 A HA 0.877 5.205 4.320 0.013 0.000 0.317 73 A C -0.022 177.600 177.584 0.063 0.000 1.094 73 A CA -0.590 51.537 52.037 0.149 0.000 0.764 73 A CB 1.411 20.554 19.000 0.238 0.000 1.230 73 A HN 1.392 nan 8.150 nan 0.000 0.448 74 T N -0.736 113.856 114.554 0.064 0.000 2.893 74 T HA 0.693 5.051 4.350 0.013 0.000 0.291 74 T C -1.288 173.449 174.700 0.063 0.000 1.028 74 T CA -0.628 61.500 62.100 0.047 0.000 0.995 74 T CB 1.442 70.333 68.868 0.039 0.000 1.051 74 T HN 1.683 nan 8.240 nan 0.000 0.470 75 V N 2.144 122.098 119.914 0.067 0.000 2.888 75 V HA 0.821 4.949 4.120 0.013 0.000 0.309 75 V C -1.085 175.075 176.094 0.109 0.000 1.114 75 V CA -0.267 62.088 62.300 0.091 0.000 0.940 75 V CB 2.416 34.298 31.823 0.098 0.000 1.021 75 V HN 1.216 nan 8.190 nan 0.000 0.426 76 S N 4.647 120.425 115.700 0.131 0.000 2.569 76 S HA 0.773 5.251 4.470 0.013 0.000 0.280 76 S C -2.033 172.722 174.600 0.258 0.000 1.111 76 S CA -0.432 57.866 58.200 0.164 0.000 0.887 76 S CB 1.886 65.153 63.200 0.113 0.000 1.095 76 S HN 0.835 nan 8.310 nan 0.000 0.476 77 Y N 1.744 122.102 120.300 0.097 0.000 2.330 77 Y HA 0.309 4.866 4.550 0.013 0.000 0.324 77 Y C -1.537 174.431 175.900 0.114 0.000 1.093 77 Y CA -1.333 56.824 58.100 0.095 0.000 1.103 77 Y CB 0.821 39.341 38.460 0.100 0.000 1.183 77 Y HN 0.558 nan 8.280 nan 0.000 0.433 78 D N 4.976 125.288 120.400 -0.148 0.000 2.412 78 D HA 0.313 4.961 4.640 0.013 0.000 0.257 78 D C -0.688 175.302 176.300 -0.516 0.000 1.217 78 D CA 0.856 54.719 54.000 -0.228 0.000 0.897 78 D CB 1.410 42.118 40.800 -0.153 0.000 1.132 78 D HN 0.325 nan 8.370 nan 0.000 0.493 79 V N 2.497 122.289 119.914 -0.204 0.000 2.852 79 V HA 0.133 4.261 4.120 0.013 0.000 0.300 79 V C -1.595 174.539 176.094 0.068 0.000 1.205 79 V CA -0.919 61.285 62.300 -0.159 0.000 0.940 79 V CB 2.520 34.276 31.823 -0.112 0.000 1.047 79 V HN 0.341 nan 8.190 nan 0.000 0.429 80 D N 5.871 126.291 120.400 0.033 0.000 2.422 80 D HA 0.207 4.855 4.640 0.013 0.000 0.227 80 D C 0.889 177.221 176.300 0.053 0.000 1.190 80 D CA -0.295 53.751 54.000 0.076 0.000 0.905 80 D CB 1.316 42.118 40.800 0.003 0.000 1.034 80 D HN 0.396 nan 8.370 nan 0.000 0.507 81 L N 3.120 124.396 121.223 0.089 0.000 2.265 81 L HA -0.085 4.263 4.340 0.013 0.000 0.215 81 L C 1.532 178.420 176.870 0.029 0.000 1.117 81 L CA 1.055 55.914 54.840 0.032 0.000 0.782 81 L CB -0.667 41.317 42.059 -0.125 0.000 0.914 81 L HN 0.358 nan 8.230 nan 0.000 0.441 82 D N -0.413 119.906 120.400 -0.135 0.000 2.221 82 D HA -0.159 4.489 4.640 0.013 0.000 0.204 82 D C 1.547 177.558 176.300 -0.480 0.000 0.982 82 D CA 0.889 54.492 54.000 -0.661 0.000 0.857 82 D CB -0.019 40.432 40.800 -0.582 0.000 0.934 82 D HN 0.297 nan 8.370 nan 0.000 0.475 83 N N -0.843 117.750 118.700 -0.179 0.000 2.236 83 N HA 0.043 4.791 4.740 0.013 0.000 0.196 83 N C 1.247 176.768 175.510 0.018 0.000 1.114 83 N CA 0.074 53.074 53.050 -0.083 0.000 0.859 83 N CB 1.243 39.695 38.487 -0.058 0.000 0.982 83 N HN 0.082 nan 8.380 nan 0.000 0.493 84 V N -0.132 119.821 119.914 0.064 0.000 2.911 84 V HA 0.269 4.397 4.120 0.013 0.000 0.237 84 V C 0.840 177.039 176.094 0.174 0.000 1.156 84 V CA 0.357 62.725 62.300 0.114 0.000 1.180 84 V CB 0.598 32.487 31.823 0.111 0.000 0.932 84 V HN 0.030 nan 8.190 nan 0.000 0.483 85 L N 2.355 123.732 121.223 0.257 0.000 2.343 85 L HA 0.426 4.774 4.340 0.013 0.000 0.275 85 L C -2.249 174.903 176.870 0.470 0.000 1.056 85 L CA -1.801 53.224 54.840 0.308 0.000 0.804 85 L CB 1.620 43.854 42.059 0.292 0.000 1.203 85 L HN 0.113 nan 8.230 nan 0.000 0.440 86 P HA -0.031 nan 4.420 nan 0.000 0.271 86 P C 0.214 177.467 177.300 -0.078 0.000 1.233 86 P CA -0.134 63.088 63.100 0.203 0.000 0.789 86 P CB 0.693 32.458 31.700 0.107 0.000 0.951 87 E N 0.466 120.366 120.200 -0.500 0.000 2.118 87 E HA -0.161 4.197 4.350 0.013 0.000 0.195 87 E C -0.392 175.774 176.600 -0.723 0.000 0.992 87 E CA 1.076 56.627 56.400 -1.414 0.000 0.804 87 E CB 0.039 29.047 29.700 -1.154 0.000 0.741 87 E HN 0.424 nan 8.360 nan 0.000 0.458 88 W N 0.294 121.404 121.300 -0.317 0.000 2.587 88 W HA 0.391 5.059 4.660 0.012 0.000 0.324 88 W C -0.596 175.843 176.519 -0.133 0.000 1.040 88 W CA -0.865 56.363 57.345 -0.196 0.000 1.222 88 W CB 1.669 30.996 29.460 -0.221 0.000 1.381 88 W HN -0.172 nan 8.180 nan 0.000 0.483 89 V N 0.366 120.371 119.914 0.151 0.000 3.167 89 V HA 0.689 4.817 4.120 0.013 0.000 0.310 89 V C -0.656 175.455 176.094 0.028 0.000 1.207 89 V CA -1.768 60.559 62.300 0.044 0.000 1.059 89 V CB 2.120 33.921 31.823 -0.036 0.000 1.079 89 V HN 0.551 nan 8.190 nan 0.000 0.446 90 R N 0.228 120.697 120.500 -0.052 0.000 2.732 90 R HA 0.851 5.199 4.340 0.013 0.000 0.278 90 R C -0.999 175.142 176.300 -0.264 0.000 0.976 90 R CA -0.555 55.485 56.100 -0.100 0.000 0.963 90 R CB 2.224 32.470 30.300 -0.089 0.000 1.150 90 R HN 1.002 nan 8.270 nan 0.000 0.478 91 V N -1.472 118.278 119.914 -0.272 0.000 2.815 91 V HA 1.003 5.131 4.120 0.013 0.000 0.314 91 V C -0.077 175.835 176.094 -0.304 0.000 1.064 91 V CA -0.468 61.568 62.300 -0.441 0.000 0.952 91 V CB 1.745 33.275 31.823 -0.488 0.000 1.020 91 V HN 0.907 nan 8.190 nan 0.000 0.439 92 G N 2.041 110.374 108.800 -0.778 0.000 2.608 92 G HA2 0.633 4.601 3.960 0.013 0.000 0.291 92 G HA3 0.633 4.601 3.960 0.013 0.000 0.291 92 G C -1.969 172.489 174.900 -0.737 0.000 1.425 92 G CA -0.990 43.648 45.100 -0.769 0.000 0.787 92 G HN 0.867 nan 8.290 nan 0.000 0.484 93 L N 0.760 121.672 121.223 -0.519 0.000 2.362 93 L HA 0.740 5.088 4.340 0.013 0.000 0.275 93 L C -0.177 176.634 176.870 -0.098 0.000 0.998 93 L CA -0.849 53.691 54.840 -0.500 0.000 0.820 93 L CB 2.119 43.600 42.059 -0.963 0.000 1.270 93 L HN 0.552 nan 8.230 nan 0.000 0.415 94 S N 1.725 117.363 115.700 -0.103 0.000 2.548 94 S HA 0.931 5.409 4.470 0.013 0.000 0.286 94 S C -1.042 173.459 174.600 -0.165 0.000 1.098 94 S CA -0.277 57.828 58.200 -0.158 0.000 0.930 94 S CB 1.972 64.965 63.200 -0.345 0.000 1.070 94 S HN 0.749 nan 8.310 nan 0.000 0.480 95 A N 1.986 124.722 122.820 -0.140 0.000 2.594 95 A HA 0.943 5.271 4.320 0.013 0.000 0.291 95 A C -0.681 176.858 177.584 -0.075 0.000 1.105 95 A CA -0.461 51.521 52.037 -0.090 0.000 0.694 95 A CB 1.501 20.461 19.000 -0.067 0.000 1.291 95 A HN 1.542 nan 8.150 nan 0.000 0.410 96 S N -0.712 114.965 115.700 -0.039 0.000 2.596 96 S HA 0.913 5.391 4.470 0.013 0.000 0.270 96 S C -0.594 174.001 174.600 -0.008 0.000 1.155 96 S CA 0.116 58.295 58.200 -0.034 0.000 0.827 96 S CB 1.499 64.675 63.200 -0.040 0.000 1.130 96 S HN 2.204 nan 8.310 nan 0.000 0.467 97 T N -1.980 112.563 114.554 -0.020 0.000 2.883 97 T HA 0.886 5.244 4.350 0.013 0.000 0.301 97 T C 0.285 174.952 174.700 -0.054 0.000 1.158 97 T CA -0.212 61.876 62.100 -0.019 0.000 1.007 97 T CB 1.215 70.077 68.868 -0.009 0.000 1.186 97 T HN 1.371 nan 8.240 nan 0.000 0.499 98 G N 0.183 108.927 108.800 -0.093 0.000 3.382 98 G HA2 0.434 4.402 3.960 0.013 0.000 0.183 98 G HA3 0.434 4.402 3.960 0.013 0.000 0.183 98 G C 0.664 175.440 174.900 -0.206 0.000 1.246 98 G CA -0.286 44.732 45.100 -0.137 0.000 0.828 98 G HN 0.772 nan 8.290 nan 0.000 0.728 99 L N -0.596 120.427 121.223 -0.333 0.000 2.042 99 L HA 0.131 4.479 4.340 0.013 0.000 0.210 99 L C 0.575 177.063 176.870 -0.637 0.000 1.076 99 L CA 1.325 55.847 54.840 -0.530 0.000 0.749 99 L CB -0.292 41.298 42.059 -0.781 0.000 0.893 99 L HN 0.310 nan 8.230 nan 0.000 0.432 100 Y N 0.538 120.699 120.300 -0.231 0.000 2.519 100 Y HA 0.426 4.984 4.550 0.013 0.000 0.324 100 Y C 0.199 176.041 175.900 -0.096 0.000 1.214 100 Y CA -1.031 56.974 58.100 -0.158 0.000 1.260 100 Y CB 0.827 39.172 38.460 -0.193 0.000 1.311 100 Y HN -0.017 nan 8.280 nan 0.000 0.505 101 K N 0.301 120.800 120.400 0.166 0.000 2.555 101 K HA 0.640 4.968 4.320 0.013 0.000 0.279 101 K C -1.702 174.960 176.600 0.103 0.000 0.986 101 K CA -0.900 55.441 56.287 0.090 0.000 0.880 101 K CB 3.212 35.743 32.500 0.052 0.000 1.474 101 K HN 0.844 nan 8.250 nan 0.000 0.433 102 E N -0.381 119.869 120.200 0.084 0.000 2.416 102 E HA 0.208 4.566 4.350 0.013 0.000 0.280 102 E C -1.207 175.442 176.600 0.081 0.000 1.055 102 E CA -0.888 55.567 56.400 0.092 0.000 0.825 102 E CB 1.359 31.129 29.700 0.116 0.000 1.312 102 E HN 0.659 nan 8.360 nan 0.000 0.452 103 T N 0.297 114.903 114.554 0.087 0.000 2.901 103 T HA 0.300 4.658 4.350 0.013 0.000 0.301 103 T C -0.008 174.758 174.700 0.109 0.000 1.012 103 T CA -0.678 61.471 62.100 0.082 0.000 1.135 103 T CB 0.260 69.177 68.868 0.083 0.000 0.936 103 T HN 0.433 nan 8.240 nan 0.000 0.539 104 N N 2.870 121.619 118.700 0.082 0.000 2.990 104 N HA 0.175 4.923 4.740 0.013 0.000 0.288 104 N C -0.716 174.841 175.510 0.077 0.000 1.624 104 N CA -0.325 52.782 53.050 0.095 0.000 0.961 104 N CB 1.124 39.636 38.487 0.041 0.000 1.259 104 N HN 0.649 nan 8.380 nan 0.000 0.489 105 T N 1.667 116.296 114.554 0.126 0.000 2.761 105 T HA 0.299 4.656 4.350 0.013 0.000 0.296 105 T C 0.767 175.559 174.700 0.153 0.000 0.934 105 T CA -0.158 62.001 62.100 0.099 0.000 1.091 105 T CB 1.025 69.958 68.868 0.108 0.000 0.896 105 T HN 0.089 nan 8.240 nan 0.000 0.515 106 I N 4.827 125.426 120.570 0.049 0.000 2.331 106 I HA 0.191 4.369 4.170 0.013 0.000 0.292 106 I C 0.500 176.748 176.117 0.217 0.000 0.998 106 I CA -0.617 60.758 61.300 0.126 0.000 1.267 106 I CB 1.226 39.183 38.000 -0.071 0.000 1.386 106 I HN 0.532 nan 8.210 nan 0.000 0.476 107 L N 4.647 126.086 121.223 0.360 0.000 2.513 107 L HA 0.146 4.494 4.340 0.013 0.000 0.222 107 L C 0.748 177.943 176.870 0.541 0.000 1.096 107 L CA 0.534 55.617 54.840 0.405 0.000 0.857 107 L CB -0.359 41.846 42.059 0.242 0.000 1.026 107 L HN 0.769 nan 8.230 nan 0.000 0.469 108 S N -2.808 113.255 115.700 0.604 0.000 2.567 108 S HA 0.587 5.065 4.470 0.013 0.000 0.270 108 S C -2.034 173.011 174.600 0.741 0.000 1.152 108 S CA -0.761 57.757 58.200 0.530 0.000 0.835 108 S CB 1.831 65.212 63.200 0.302 0.000 1.115 108 S HN 0.095 nan 8.310 nan 0.000 0.459 109 W N 2.383 123.976 121.300 0.487 0.000 3.615 109 W HA 0.666 5.331 4.660 0.008 0.000 0.319 109 W C -1.371 175.368 176.519 0.366 0.000 1.172 109 W CA -0.298 57.365 57.345 0.530 0.000 1.240 109 W CB 1.444 31.337 29.460 0.722 0.000 1.313 109 W HN 1.237 nan 8.180 nan 0.000 0.487 110 S N 4.563 120.394 115.700 0.217 0.000 2.568 110 S HA 0.899 5.377 4.470 0.013 0.000 0.293 110 S C -1.583 172.796 174.600 -0.368 0.000 1.089 110 S CA -0.634 57.431 58.200 -0.225 0.000 0.945 110 S CB 2.732 65.900 63.200 -0.053 0.000 1.077 110 S HN 0.678 nan 8.310 nan 0.000 0.485 111 F N 0.547 119.921 119.950 -0.959 0.000 2.615 111 F HA 0.644 5.179 4.527 0.012 0.000 0.312 111 F C -1.372 174.081 175.800 -0.578 0.000 1.119 111 F CA 0.013 57.471 58.000 -0.904 0.000 0.979 111 F CB 2.066 40.151 39.000 -1.525 0.000 1.266 111 F HN 0.769 nan 8.300 nan 0.000 0.444 112 T N 3.547 117.377 114.554 -1.208 0.000 2.991 112 T HA 0.577 4.935 4.350 0.013 0.000 0.303 112 T C -1.173 172.961 174.700 -0.944 0.000 1.015 112 T CA -0.831 60.816 62.100 -0.755 0.000 1.007 112 T CB 1.510 70.132 68.868 -0.409 0.000 1.034 112 T HN 0.641 nan 8.240 nan 0.000 0.446 113 S N 2.834 118.230 115.700 -0.507 0.000 2.532 113 S HA 0.867 5.345 4.470 0.013 0.000 0.301 113 S C -1.052 173.519 174.600 -0.049 0.000 1.083 113 S CA -1.098 57.014 58.200 -0.145 0.000 1.025 113 S CB 1.882 65.188 63.200 0.177 0.000 1.056 113 S HN 0.637 nan 8.310 nan 0.000 0.494 114 K N 1.105 121.497 120.400 -0.013 0.000 2.502 114 K HA 0.561 4.889 4.320 0.013 0.000 0.257 114 K C -1.681 174.911 176.600 -0.013 0.000 0.938 114 K CA -0.614 55.659 56.287 -0.023 0.000 0.819 114 K CB 2.063 34.532 32.500 -0.052 0.000 1.333 114 K HN 0.549 nan 8.250 nan 0.000 0.434 115 L N 3.000 124.203 121.223 -0.033 0.000 2.345 115 L HA 0.478 4.826 4.340 0.013 0.000 0.274 115 L C -0.673 176.176 176.870 -0.035 0.000 0.999 115 L CA -0.677 54.132 54.840 -0.050 0.000 0.849 115 L CB 1.192 43.179 42.059 -0.121 0.000 1.220 115 L HN 0.485 nan 8.230 nan 0.000 0.422 116 K N 0.967 121.350 120.400 -0.029 0.000 2.313 116 K HA 0.637 4.965 4.320 0.013 0.000 0.235 116 K C 0.116 176.705 176.600 -0.020 0.000 1.035 116 K CA -0.869 55.403 56.287 -0.025 0.000 0.868 116 K CB 2.007 34.488 32.500 -0.031 0.000 1.232 116 K HN 0.357 nan 8.250 nan 0.000 0.459 117 S N 0.375 116.066 115.700 -0.016 0.000 2.288 117 S HA 0.010 4.488 4.470 0.013 0.000 0.191 117 S C 0.397 174.996 174.600 -0.003 0.000 1.028 117 S CA 0.543 58.738 58.200 -0.009 0.000 1.030 117 S CB -0.276 62.919 63.200 -0.010 0.000 0.932 117 S HN 0.656 nan 8.310 nan 0.000 0.463 123 T N 1.877 116.431 114.554 0.000 0.000 2.767 123 T HA 0.537 4.895 4.350 0.013 0.000 0.288 123 T C -0.258 174.449 174.700 0.011 0.000 0.963 123 T CA -0.588 61.510 62.100 -0.004 0.000 1.019 123 T CB 0.400 69.260 68.868 -0.013 0.000 0.923 123 T HN 0.145 nan 8.240 nan 0.000 0.468 124 N N 1.548 120.254 118.700 0.010 0.000 2.430 124 N HA 0.737 5.485 4.740 0.013 0.000 0.292 124 N C -0.839 174.686 175.510 0.026 0.000 1.051 124 N CA -0.477 52.594 53.050 0.034 0.000 0.917 124 N CB 1.574 40.088 38.487 0.045 0.000 1.164 124 N HN 0.883 nan 8.380 nan 0.000 0.484 125 A N 1.058 123.909 122.820 0.052 0.000 2.574 125 A HA 0.692 5.020 4.320 0.013 0.000 0.297 125 A C -1.895 175.744 177.584 0.091 0.000 1.062 125 A CA -0.531 51.532 52.037 0.043 0.000 0.686 125 A CB 1.069 20.072 19.000 0.005 0.000 1.285 125 A HN 0.529 nan 8.150 nan 0.000 0.403 126 L N 1.470 122.754 121.223 0.102 0.000 2.386 126 L HA 0.864 5.212 4.340 0.013 0.000 0.271 126 L C -1.071 175.841 176.870 0.071 0.000 0.993 126 L CA -0.147 54.781 54.840 0.147 0.000 0.819 126 L CB 1.976 44.197 42.059 0.270 0.000 1.294 126 L HN 0.944 nan 8.230 nan 0.000 0.414 127 H N 3.955 122.975 119.070 -0.083 0.000 2.771 127 H HA 0.734 5.299 4.556 0.016 0.000 0.361 127 H C -1.725 173.460 175.328 -0.238 0.000 1.108 127 H CA -0.794 55.105 56.048 -0.249 0.000 1.201 127 H CB 1.396 31.029 29.762 -0.214 0.000 1.681 127 H HN 0.508 nan 8.280 nan 0.000 0.534 128 F N 2.381 121.748 119.950 -0.973 0.000 2.599 128 F HA 0.766 5.303 4.527 0.016 0.000 0.311 128 F C -1.924 173.160 175.800 -1.194 0.000 1.076 128 F CA -1.159 56.155 58.000 -1.144 0.000 0.937 128 F CB 0.919 39.164 39.000 -1.258 0.000 1.282 128 F HN 0.300 nan 8.300 nan 0.000 0.460 129 V N 2.213 121.641 119.914 -0.809 0.000 2.686 129 V HA 0.526 4.654 4.120 0.013 0.000 0.306 129 V C -1.473 174.269 176.094 -0.587 0.000 1.065 129 V CA -0.731 61.240 62.300 -0.548 0.000 0.894 129 V CB 1.845 33.497 31.823 -0.285 0.000 1.004 129 V HN 0.674 nan 8.190 nan 0.000 0.424 130 F N 3.000 122.905 119.950 -0.076 0.000 2.445 130 F HA 0.538 5.071 4.527 0.010 0.000 0.348 130 F C 1.073 176.721 175.800 -0.254 0.000 1.125 130 F CA -0.646 57.192 58.000 -0.269 0.000 0.983 130 F CB 1.658 40.324 39.000 -0.557 0.000 1.198 130 F HN 0.411 nan 8.300 nan 0.000 0.436 131 N N 1.350 120.029 118.700 -0.034 0.000 2.368 131 N HA 0.070 4.818 4.740 0.013 0.000 0.178 131 N C -0.236 175.260 175.510 -0.023 0.000 1.076 131 N CA 0.444 53.498 53.050 0.006 0.000 0.889 131 N CB 0.629 39.137 38.487 0.035 0.000 1.040 131 N HN 0.621 nan 8.380 nan 0.000 0.463 132 Q N -0.053 119.691 119.800 -0.094 0.000 2.347 132 Q HA 0.370 4.718 4.340 0.013 0.000 0.271 132 Q C -1.376 174.521 176.000 -0.172 0.000 1.064 132 Q CA -0.532 55.248 55.803 -0.039 0.000 0.800 132 Q CB 2.055 30.815 28.738 0.037 0.000 1.304 132 Q HN -0.026 nan 8.270 nan 0.000 0.438 133 F N 0.694 120.710 119.950 0.109 0.000 2.397 133 F HA 0.419 4.949 4.527 0.004 0.000 0.331 133 F C 0.579 176.399 175.800 0.033 0.000 1.090 133 F CA -0.393 57.630 58.000 0.039 0.000 1.065 133 F CB 1.650 40.650 39.000 0.001 0.000 1.184 133 F HN 0.367 nan 8.300 nan 0.000 0.499 134 S N 1.175 116.977 115.700 0.170 0.000 2.607 134 S HA 0.347 4.825 4.470 0.013 0.000 0.303 134 S C 0.830 175.481 174.600 0.086 0.000 1.086 134 S CA -1.136 57.127 58.200 0.105 0.000 0.995 134 S CB 2.066 65.308 63.200 0.069 0.000 1.084 134 S HN 0.731 nan 8.310 nan 0.000 0.507 135 K N 0.309 120.746 120.400 0.061 0.000 2.089 135 K HA -0.212 4.116 4.320 0.013 0.000 0.210 135 K C -0.177 176.437 176.600 0.024 0.000 1.048 135 K CA 2.078 58.388 56.287 0.039 0.000 0.926 135 K CB -0.159 32.358 32.500 0.029 0.000 0.714 135 K HN 0.744 nan 8.250 nan 0.000 0.448 136 D N 0.484 120.896 120.400 0.020 0.000 2.438 136 D HA 0.062 4.710 4.640 0.013 0.000 0.257 136 D C -1.522 174.779 176.300 0.001 0.000 1.148 136 D CA -0.391 53.611 54.000 0.003 0.000 0.902 136 D CB 1.125 41.922 40.800 -0.005 0.000 1.062 136 D HN -0.022 nan 8.370 nan 0.000 0.518 137 Q N 3.153 122.953 119.800 0.000 0.000 2.465 137 Q HA 0.257 4.605 4.340 0.013 0.000 0.237 137 Q C 0.546 176.524 176.000 -0.037 0.000 1.051 137 Q CA -0.278 55.524 55.803 -0.002 0.000 0.874 137 Q CB 0.836 29.576 28.738 0.004 0.000 1.207 137 Q HN 0.301 nan 8.270 nan 0.000 0.508 138 K N 1.636 121.997 120.400 -0.065 0.000 2.288 138 K HA -0.086 4.242 4.320 0.013 0.000 0.201 138 K C 0.140 176.576 176.600 -0.272 0.000 1.048 138 K CA 1.227 57.420 56.287 -0.156 0.000 0.956 138 K CB 0.420 32.818 32.500 -0.171 0.000 0.746 138 K HN 0.655 nan 8.250 nan 0.000 0.461 139 D N 0.134 120.435 120.400 -0.164 0.000 2.325 139 D HA 0.022 4.670 4.640 0.013 0.000 0.225 139 D C 0.108 176.346 176.300 -0.103 0.000 1.096 139 D CA 0.095 53.968 54.000 -0.212 0.000 0.844 139 D CB -0.065 40.690 40.800 -0.075 0.000 0.925 139 D HN 0.030 nan 8.370 nan 0.000 0.513 140 L N 0.535 121.749 121.223 -0.015 0.000 2.362 140 L HA 0.451 4.799 4.340 0.013 0.000 0.275 140 L C -0.243 176.676 176.870 0.081 0.000 0.998 140 L CA -1.059 53.808 54.840 0.044 0.000 0.820 140 L CB 2.538 44.602 42.059 0.009 0.000 1.270 140 L HN -0.197 nan 8.230 nan 0.000 0.415 141 I N 4.557 125.181 120.570 0.089 0.000 2.291 141 I HA 0.205 4.383 4.170 0.013 0.000 0.292 141 I C -0.215 175.923 176.117 0.036 0.000 1.064 141 I CA -0.133 61.203 61.300 0.060 0.000 1.269 141 I CB 0.522 38.520 38.000 -0.003 0.000 1.418 141 I HN 0.312 nan 8.210 nan 0.000 0.485 142 L N 7.457 128.690 121.223 0.017 0.000 2.276 142 L HA 0.390 4.738 4.340 0.013 0.000 0.286 142 L C -0.068 176.793 176.870 -0.014 0.000 1.061 142 L CA -0.342 54.494 54.840 -0.007 0.000 0.807 142 L CB 0.725 42.771 42.059 -0.021 0.000 1.177 142 L HN 0.602 nan 8.230 nan 0.000 0.429 143 Q N 1.550 121.336 119.800 -0.022 0.000 2.348 143 Q HA 0.589 4.937 4.340 0.013 0.000 0.271 143 Q C 0.599 176.570 176.000 -0.048 0.000 1.067 143 Q CA -0.158 55.626 55.803 -0.033 0.000 0.839 143 Q CB 2.454 31.173 28.738 -0.031 0.000 1.354 143 Q HN 0.807 nan 8.270 nan 0.000 0.447 144 G N 2.044 110.814 108.800 -0.050 0.000 2.622 144 G HA2 -0.339 3.629 3.960 0.013 0.000 0.307 144 G HA3 -0.339 3.629 3.960 0.013 0.000 0.307 144 G C 0.006 174.878 174.900 -0.048 0.000 1.226 144 G CA 0.512 45.580 45.100 -0.053 0.000 0.997 144 G HN 0.746 nan 8.290 nan 0.000 0.551 145 D N 2.106 122.475 120.400 -0.051 0.000 2.328 145 D HA 0.465 5.113 4.640 0.013 0.000 0.226 145 D C 1.349 177.619 176.300 -0.051 0.000 1.066 145 D CA 0.886 54.858 54.000 -0.046 0.000 0.861 145 D CB -0.182 40.591 40.800 -0.044 0.000 0.912 145 D HN 0.837 nan 8.370 nan 0.000 0.521 146 A N 0.948 123.731 122.820 -0.060 0.000 2.477 146 A HA 0.462 4.790 4.320 0.013 0.000 0.246 146 A C 0.731 178.275 177.584 -0.067 0.000 1.078 146 A CA 0.035 52.026 52.037 -0.076 0.000 0.770 146 A CB 0.111 19.059 19.000 -0.087 0.000 1.011 146 A HN 0.158 nan 8.150 nan 0.000 0.494 147 T N -0.802 113.706 114.554 -0.077 0.000 2.916 147 T HA 0.700 5.058 4.350 0.013 0.000 0.305 147 T C -0.392 174.264 174.700 -0.074 0.000 1.119 147 T CA -0.129 61.937 62.100 -0.058 0.000 1.008 147 T CB 1.333 70.179 68.868 -0.036 0.000 1.129 147 T HN 1.115 nan 8.240 nan 0.000 0.480 148 T N 0.130 114.658 114.554 -0.043 0.000 2.867 148 T HA 0.688 5.046 4.350 0.013 0.000 0.282 148 T C 1.382 176.092 174.700 0.017 0.000 1.000 148 T CA -0.271 61.818 62.100 -0.017 0.000 1.042 148 T CB 1.276 70.165 68.868 0.034 0.000 0.973 148 T HN 0.983 nan 8.240 nan 0.000 0.465 149 G N 1.670 110.494 108.800 0.040 0.000 2.529 149 G HA2 0.072 4.040 3.960 0.013 0.000 0.167 149 G HA3 0.072 4.040 3.960 0.013 0.000 0.167 149 G C 0.830 175.758 174.900 0.046 0.000 1.615 149 G CA 0.731 45.858 45.100 0.045 0.000 0.885 149 G HN 1.011 nan 8.290 nan 0.000 0.394 150 T N 0.284 114.871 114.554 0.056 0.000 2.575 150 T HA 0.025 4.383 4.350 0.013 0.000 0.380 150 T C 1.548 176.282 174.700 0.058 0.000 1.057 150 T CA 1.862 64.003 62.100 0.068 0.000 1.062 150 T CB -0.470 68.434 68.868 0.060 0.000 1.089 150 T HN 0.909 nan 8.240 nan 0.000 0.529 151 D N -1.366 119.071 120.400 0.062 0.000 3.044 151 D HA -0.260 4.388 4.640 0.013 0.000 0.196 151 D C 1.032 177.399 176.300 0.112 0.000 1.210 151 D CA 2.289 56.337 54.000 0.079 0.000 0.852 151 D CB -1.729 39.114 40.800 0.072 0.000 0.951 151 D HN 1.470 nan 8.370 nan 0.000 0.365 152 G N -1.683 107.199 108.800 0.137 0.000 2.162 152 G HA2 -0.325 3.643 3.960 0.013 0.000 0.260 152 G HA3 -0.325 3.643 3.960 0.013 0.000 0.260 152 G C 0.034 175.138 174.900 0.339 0.000 0.976 152 G CA 0.321 45.541 45.100 0.200 0.000 0.655 152 G HN 0.704 nan 8.290 nan 0.000 0.533 153 N N -0.603 118.248 118.700 0.252 0.000 2.432 153 N HA 0.662 5.410 4.740 0.013 0.000 0.292 153 N C -0.683 174.793 175.510 -0.057 0.000 1.193 153 N CA -0.677 52.497 53.050 0.207 0.000 0.878 153 N CB 1.809 40.364 38.487 0.113 0.000 1.252 153 N HN 0.274 nan 8.380 nan 0.000 0.520 154 L N 1.173 122.119 121.223 -0.461 0.000 2.276 154 L HA 0.336 4.684 4.340 0.013 0.000 0.286 154 L C -0.458 176.236 176.870 -0.293 0.000 1.024 154 L CA -0.235 54.237 54.840 -0.613 0.000 0.826 154 L CB 0.492 41.767 42.059 -1.307 0.000 1.211 154 L HN 0.294 nan 8.230 nan 0.000 0.422 155 E N 6.026 126.125 120.200 -0.167 0.000 2.014 155 E HA 0.147 4.505 4.350 0.013 0.000 0.275 155 E C 0.908 177.445 176.600 -0.105 0.000 0.997 155 E CA -0.108 56.237 56.400 -0.093 0.000 0.804 155 E CB 1.403 31.075 29.700 -0.047 0.000 1.090 155 E HN 0.778 nan 8.360 nan 0.000 0.401 156 L N 1.622 122.780 121.223 -0.109 0.000 2.083 156 L HA -0.128 4.220 4.340 0.013 0.000 0.209 156 L C 1.393 178.216 176.870 -0.078 0.000 1.083 156 L CA 1.261 56.034 54.840 -0.112 0.000 0.752 156 L CB -0.233 41.753 42.059 -0.123 0.000 0.899 156 L HN 0.420 nan 8.230 nan 0.000 0.433 157 T N -3.706 110.817 114.554 -0.051 0.000 2.926 157 T HA 0.478 4.836 4.350 0.013 0.000 0.289 157 T C -0.292 174.393 174.700 -0.024 0.000 1.054 157 T CA -0.998 61.080 62.100 -0.037 0.000 1.015 157 T CB 2.190 71.044 68.868 -0.024 0.000 1.167 157 T HN -0.192 nan 8.240 nan 0.000 0.526 158 R N 0.442 120.929 120.500 -0.021 0.000 2.489 158 R HA 0.516 4.864 4.340 0.013 0.000 0.287 158 R C -1.010 175.289 176.300 -0.003 0.000 1.053 158 R CA -0.100 55.991 56.100 -0.015 0.000 1.036 158 R CB -0.269 30.021 30.300 -0.017 0.000 0.966 158 R HN 0.598 nan 8.270 nan 0.000 0.432 159 V N 3.770 123.684 119.914 0.000 0.000 2.540 159 V HA 0.354 4.482 4.120 0.013 0.000 0.302 159 V C -0.218 175.880 176.094 0.007 0.000 1.035 159 V CA -0.782 61.523 62.300 0.009 0.000 0.873 159 V CB 2.171 34.003 31.823 0.015 0.000 0.992 159 V HN 0.903 nan 8.190 nan 0.000 0.428 160 S N 2.205 117.911 115.700 0.009 0.000 2.593 160 S HA 0.091 4.569 4.470 0.013 0.000 0.269 160 S C 1.551 176.157 174.600 0.010 0.000 1.334 160 S CA 0.226 58.430 58.200 0.008 0.000 1.015 160 S CB 1.267 64.473 63.200 0.009 0.000 0.912 160 S HN 0.908 nan 8.310 nan 0.000 0.541 161 S N 2.078 117.783 115.700 0.008 0.000 2.389 161 S HA -0.225 4.253 4.470 0.013 0.000 0.231 161 S C 1.622 176.230 174.600 0.012 0.000 1.052 161 S CA 2.048 60.253 58.200 0.009 0.000 1.053 161 S CB -0.660 62.544 63.200 0.007 0.000 0.886 161 S HN 0.840 nan 8.310 nan 0.000 0.456 162 N N 0.259 118.967 118.700 0.012 0.000 2.434 162 N HA 0.198 4.946 4.740 0.013 0.000 0.196 162 N C 1.088 176.608 175.510 0.018 0.000 1.183 162 N CA 1.124 54.182 53.050 0.014 0.000 0.849 162 N CB -0.553 37.941 38.487 0.013 0.000 0.992 162 N HN 0.532 nan 8.380 nan 0.000 0.460 163 G N -1.219 107.593 108.800 0.019 0.000 2.241 163 G HA2 -0.283 3.685 3.960 0.013 0.000 0.244 163 G HA3 -0.283 3.685 3.960 0.013 0.000 0.244 163 G C -0.036 174.879 174.900 0.026 0.000 0.998 163 G CA 0.243 45.357 45.100 0.024 0.000 0.621 163 G HN 0.454 nan 8.290 nan 0.000 0.519 164 S N 3.852 119.565 115.700 0.023 0.000 2.465 164 S HA 0.474 4.952 4.470 0.013 0.000 0.280 164 S C -1.547 173.068 174.600 0.026 0.000 1.232 164 S CA -0.459 57.757 58.200 0.026 0.000 1.066 164 S CB 1.363 64.577 63.200 0.023 0.000 0.929 164 S HN 0.440 nan 8.310 nan 0.000 0.494 165 P HA 0.062 nan 4.420 nan 0.000 0.271 165 P C -0.904 176.410 177.300 0.024 0.000 1.218 165 P CA -0.267 62.852 63.100 0.031 0.000 0.780 165 P CB 0.553 32.280 31.700 0.045 0.000 0.901 166 Q N 0.801 120.608 119.800 0.012 0.000 2.235 166 Q HA 0.514 4.862 4.340 0.013 0.000 0.256 166 Q C 0.836 176.831 176.000 -0.009 0.000 0.951 166 Q CA -0.801 55.002 55.803 -0.000 0.000 0.890 166 Q CB 1.555 30.288 28.738 -0.008 0.000 1.279 166 Q HN 0.515 nan 8.270 nan 0.000 0.444 167 G N -0.003 108.783 108.800 -0.023 0.000 2.616 167 G HA2 0.200 4.168 3.960 0.013 0.000 0.268 167 G HA3 0.200 4.168 3.960 0.013 0.000 0.268 167 G C -0.126 174.742 174.900 -0.054 0.000 1.213 167 G CA -0.393 44.678 45.100 -0.048 0.000 0.926 167 G HN 0.687 nan 8.290 nan 0.000 0.523 168 S N -1.679 113.980 115.700 -0.069 0.000 3.549 168 S HA -0.178 4.300 4.470 0.013 0.000 0.366 168 S C 0.454 175.023 174.600 -0.051 0.000 1.012 168 S CA 0.982 59.144 58.200 -0.064 0.000 1.141 168 S CB -1.487 61.674 63.200 -0.066 0.000 0.910 168 S HN 0.974 nan 8.310 nan 0.000 0.471 169 S N -0.288 115.384 115.700 -0.045 0.000 2.537 169 S HA 0.823 5.301 4.470 0.013 0.000 0.301 169 S C -0.485 174.085 174.600 -0.049 0.000 1.092 169 S CA -0.237 57.937 58.200 -0.042 0.000 1.048 169 S CB 1.954 65.134 63.200 -0.032 0.000 1.053 169 S HN 0.817 nan 8.310 nan 0.000 0.501 170 V N 2.991 122.871 119.914 -0.057 0.000 2.969 170 V HA 0.920 5.048 4.120 0.013 0.000 0.304 170 V C -0.347 175.700 176.094 -0.078 0.000 1.192 170 V CA 0.364 62.621 62.300 -0.072 0.000 0.962 170 V CB 1.651 33.425 31.823 -0.082 0.000 1.045 170 V HN 1.129 nan 8.190 nan 0.000 0.428 171 G N 5.236 113.981 108.800 -0.091 0.000 2.703 171 G HA2 0.765 4.733 3.960 0.013 0.000 0.294 171 G HA3 0.765 4.733 3.960 0.013 0.000 0.294 171 G C -1.852 172.985 174.900 -0.105 0.000 1.451 171 G CA -0.912 44.134 45.100 -0.090 0.000 0.869 171 G HN 0.820 nan 8.290 nan 0.000 0.516 172 R N -0.400 120.050 120.500 -0.083 0.000 2.698 172 R HA 0.756 5.104 4.340 0.013 0.000 0.275 172 R C -0.898 175.388 176.300 -0.023 0.000 1.001 172 R CA -0.950 55.122 56.100 -0.047 0.000 0.896 172 R CB 2.598 32.895 30.300 -0.006 0.000 1.218 172 R HN 0.800 nan 8.270 nan 0.000 0.462 173 A N 3.719 126.516 122.820 -0.038 0.000 2.303 173 A HA 0.670 4.998 4.320 0.013 0.000 0.320 173 A C -0.652 176.987 177.584 0.092 0.000 1.192 173 A CA -0.711 51.330 52.037 0.007 0.000 0.821 173 A CB 0.803 19.784 19.000 -0.031 0.000 1.188 173 A HN 0.491 nan 8.150 nan 0.000 0.492 174 L N 2.027 123.345 121.223 0.157 0.000 2.362 174 L HA 0.486 4.834 4.340 0.013 0.000 0.271 174 L C -0.479 176.542 176.870 0.252 0.000 1.002 174 L CA -0.611 54.341 54.840 0.187 0.000 0.818 174 L CB 1.581 43.666 42.059 0.044 0.000 1.298 174 L HN 0.772 nan 8.230 nan 0.000 0.420 175 F N 1.081 121.099 119.950 0.115 0.000 2.529 175 F HA -0.004 4.529 4.527 0.010 0.000 0.365 175 F C 1.117 176.883 175.800 -0.056 0.000 1.102 175 F CA 0.197 58.117 58.000 -0.133 0.000 1.271 175 F CB 0.422 39.099 39.000 -0.539 0.000 1.120 175 F HN 0.367 nan 8.300 nan 0.000 0.579 176 Y N 4.293 124.044 120.300 -0.916 0.000 2.165 176 Y HA -0.030 4.533 4.550 0.021 0.000 0.286 176 Y C 1.288 176.918 175.900 -0.450 0.000 1.155 176 Y CA 1.426 59.157 58.100 -0.615 0.000 1.164 176 Y CB -0.437 37.654 38.460 -0.615 0.000 0.978 176 Y HN 0.584 nan 8.280 nan 0.000 0.513 177 A N 1.125 123.676 122.820 -0.449 0.000 2.401 177 A HA 0.342 4.670 4.320 0.013 0.000 0.259 177 A C -2.425 175.215 177.584 0.093 0.000 1.103 177 A CA -1.465 50.544 52.037 -0.048 0.000 0.789 177 A CB -0.370 18.745 19.000 0.192 0.000 1.035 177 A HN 0.164 nan 8.150 nan 0.000 0.491 178 P HA 0.205 nan 4.420 nan 0.000 0.267 178 P C -0.738 176.810 177.300 0.413 0.000 1.200 178 P CA 0.062 63.266 63.100 0.173 0.000 0.772 178 P CB 0.566 32.297 31.700 0.052 0.000 0.855 179 V N 2.740 122.887 119.914 0.388 0.000 2.459 179 V HA 0.186 4.314 4.120 0.013 0.000 0.295 179 V C 0.111 176.284 176.094 0.132 0.000 1.029 179 V CA -0.447 62.044 62.300 0.319 0.000 0.874 179 V CB 1.133 33.078 31.823 0.202 0.000 0.985 179 V HN 0.566 nan 8.190 nan 0.000 0.438 180 H N 3.757 122.607 119.070 -0.367 0.000 2.969 180 H HA 0.257 4.821 4.556 0.013 0.000 0.269 180 H C 0.777 175.812 175.328 -0.489 0.000 1.223 180 H CA -0.488 54.914 56.048 -1.077 0.000 1.400 180 H CB 0.950 29.890 29.762 -1.370 0.000 1.500 180 H HN 0.668 nan 8.280 nan 0.000 0.486 181 I N 5.805 126.227 120.570 -0.248 0.000 2.500 181 I HA -0.040 4.138 4.170 0.013 0.000 0.252 181 I C 0.153 176.299 176.117 0.050 0.000 1.142 181 I CA 0.527 61.803 61.300 -0.040 0.000 1.451 181 I CB 0.162 38.171 38.000 0.014 0.000 1.093 181 I HN 0.544 nan 8.210 nan 0.000 0.430 182 W N -0.545 120.696 121.300 -0.098 0.000 3.062 182 W HA 0.681 5.350 4.660 0.015 0.000 0.336 182 W C -0.978 175.373 176.519 -0.280 0.000 1.224 182 W CA -0.716 56.560 57.345 -0.115 0.000 1.159 182 W CB 0.963 30.433 29.460 0.016 0.000 1.454 182 W HN -0.283 nan 8.180 nan 0.000 0.569 183 E N 0.584 120.918 120.200 0.224 0.000 2.343 183 E HA 0.195 4.553 4.350 0.013 0.000 0.286 183 E C 0.091 176.840 176.600 0.249 0.000 0.915 183 E CA -0.268 56.198 56.400 0.110 0.000 0.784 183 E CB 2.621 32.142 29.700 -0.299 0.000 1.251 183 E HN 0.447 nan 8.360 nan 0.000 0.407 184 S N 1.438 117.329 115.700 0.317 0.000 2.387 184 S HA -0.197 4.281 4.470 0.013 0.000 0.230 184 S C 1.649 176.303 174.600 0.091 0.000 1.035 184 S CA 1.893 60.197 58.200 0.174 0.000 1.014 184 S CB -0.093 63.205 63.200 0.163 0.000 0.836 184 S HN 0.636 nan 8.310 nan 0.000 0.466 185 S N 1.503 117.252 115.700 0.083 0.000 2.522 185 S HA 0.325 4.803 4.470 0.013 0.000 0.227 185 S C 0.726 175.343 174.600 0.029 0.000 0.986 185 S CA 0.209 58.439 58.200 0.050 0.000 0.929 185 S CB -0.350 62.882 63.200 0.053 0.000 0.769 185 S HN 0.473 nan 8.310 nan 0.000 0.529 186 A N 1.143 123.979 122.820 0.026 0.000 2.440 186 A HA 0.535 4.863 4.320 0.013 0.000 0.251 186 A C 1.280 178.868 177.584 0.006 0.000 1.089 186 A CA -0.389 51.652 52.037 0.006 0.000 0.779 186 A CB 0.423 19.418 19.000 -0.009 0.000 1.022 186 A HN 0.265 nan 8.150 nan 0.000 0.492 187 V N 2.638 122.548 119.914 -0.006 0.000 2.379 187 V HA -0.065 4.063 4.120 0.013 0.000 0.245 187 V C 0.618 176.698 176.094 -0.023 0.000 1.044 187 V CA 1.547 63.838 62.300 -0.014 0.000 1.036 187 V CB -0.268 31.544 31.823 -0.018 0.000 0.664 187 V HN 0.601 nan 8.190 nan 0.000 0.453 188 V N -0.335 119.565 119.914 -0.024 0.000 2.638 188 V HA 0.811 4.939 4.120 0.013 0.000 0.306 188 V C -0.386 175.701 176.094 -0.010 0.000 1.052 188 V CA -0.549 61.730 62.300 -0.034 0.000 0.885 188 V CB 1.455 33.245 31.823 -0.055 0.000 0.999 188 V HN 0.227 nan 8.190 nan 0.000 0.424 189 A N 3.491 126.323 122.820 0.020 0.000 2.303 189 A HA 0.931 5.259 4.320 0.013 0.000 0.320 189 A C -0.051 177.583 177.584 0.083 0.000 1.192 189 A CA -0.338 51.750 52.037 0.085 0.000 0.821 189 A CB 1.345 20.461 19.000 0.192 0.000 1.188 189 A HN 1.198 nan 8.150 nan 0.000 0.492 190 S N 1.242 116.991 115.700 0.082 0.000 2.549 190 S HA 0.895 5.373 4.470 0.013 0.000 0.280 190 S C -0.701 173.980 174.600 0.136 0.000 1.109 190 S CA -0.666 57.544 58.200 0.017 0.000 0.905 190 S CB 1.240 64.387 63.200 -0.088 0.000 1.081 190 S HN 1.533 nan 8.310 nan 0.000 0.477 191 F N -0.565 119.430 119.950 0.076 0.000 2.599 191 F HA 0.882 5.417 4.527 0.014 0.000 0.311 191 F C -1.193 174.550 175.800 -0.094 0.000 1.076 191 F CA -0.895 57.060 58.000 -0.075 0.000 0.937 191 F CB 1.592 40.648 39.000 0.092 0.000 1.282 191 F HN 0.743 nan 8.300 nan 0.000 0.460 192 D N 1.218 121.563 120.400 -0.092 0.000 2.596 192 D HA 0.667 5.315 4.640 0.013 0.000 0.234 192 D C -1.738 174.484 176.300 -0.129 0.000 1.181 192 D CA -0.855 53.107 54.000 -0.063 0.000 0.856 192 D CB 2.259 42.993 40.800 -0.109 0.000 1.498 192 D HN 1.026 nan 8.370 nan 0.000 0.446 193 A N 0.339 123.131 122.820 -0.046 0.000 2.486 193 A HA 0.720 5.048 4.320 0.013 0.000 0.300 193 A C -0.784 176.818 177.584 0.030 0.000 1.048 193 A CA -0.576 51.428 52.037 -0.055 0.000 0.696 193 A CB 2.158 20.822 19.000 -0.561 0.000 1.278 193 A HN 0.702 nan 8.150 nan 0.000 0.405 194 T N 0.121 114.769 114.554 0.157 0.000 2.916 194 T HA 0.825 5.183 4.350 0.013 0.000 0.305 194 T C -1.012 173.908 174.700 0.365 0.000 1.119 194 T CA -0.492 61.655 62.100 0.078 0.000 1.008 194 T CB 0.921 69.721 68.868 -0.114 0.000 1.129 194 T HN 1.676 nan 8.240 nan 0.000 0.480 195 F N -0.021 119.994 119.950 0.108 0.000 2.631 195 F HA 0.806 5.341 4.527 0.013 0.000 0.308 195 F C -0.565 175.349 175.800 0.190 0.000 1.097 195 F CA -0.911 57.234 58.000 0.242 0.000 0.952 195 F CB 1.357 40.503 39.000 0.244 0.000 1.307 195 F HN 0.754 nan 8.300 nan 0.000 0.450 196 T N 0.363 115.146 114.554 0.382 0.000 2.885 196 T HA 0.861 5.219 4.350 0.013 0.000 0.285 196 T C -1.081 173.835 174.700 0.361 0.000 1.019 196 T CA -0.628 61.572 62.100 0.166 0.000 1.010 196 T CB 1.834 70.724 68.868 0.038 0.000 1.022 196 T HN 1.080 nan 8.240 nan 0.000 0.466 197 F N 0.057 120.111 119.950 0.174 0.000 2.645 197 F HA 0.750 5.284 4.527 0.012 0.000 0.310 197 F C -1.827 174.087 175.800 0.191 0.000 1.102 197 F CA -1.735 56.401 58.000 0.226 0.000 0.952 197 F CB 1.709 40.898 39.000 0.316 0.000 1.326 197 F HN 0.686 nan 8.300 nan 0.000 0.456 198 L N 3.815 125.216 121.223 0.297 0.000 2.401 198 L HA 0.578 4.926 4.340 0.013 0.000 0.263 198 L C -1.476 175.583 176.870 0.314 0.000 1.004 198 L CA -0.529 54.444 54.840 0.223 0.000 0.881 198 L CB 0.882 43.024 42.059 0.138 0.000 1.219 198 L HN 0.699 nan 8.230 nan 0.000 0.441 199 I N 4.951 125.777 120.570 0.427 0.000 2.304 199 I HA 0.316 4.494 4.170 0.013 0.000 0.291 199 I C -0.109 176.135 176.117 0.211 0.000 1.018 199 I CA -0.071 61.434 61.300 0.342 0.000 1.260 199 I CB 1.114 39.368 38.000 0.423 0.000 1.390 199 I HN 0.458 nan 8.210 nan 0.000 0.475 200 K N 4.501 124.990 120.400 0.148 0.000 2.427 200 K HA 0.618 4.946 4.320 0.013 0.000 0.252 200 K C -1.252 175.394 176.600 0.077 0.000 0.931 200 K CA -0.480 55.864 56.287 0.095 0.000 0.793 200 K CB 2.022 34.570 32.500 0.079 0.000 1.211 200 K HN 0.521 nan 8.250 nan 0.000 0.426 201 S N 1.607 117.338 115.700 0.053 0.000 2.575 201 S HA 0.277 4.755 4.470 0.013 0.000 0.278 201 S C -0.072 174.542 174.600 0.023 0.000 1.139 201 S CA -0.550 57.679 58.200 0.047 0.000 0.954 201 S CB 1.796 65.025 63.200 0.049 0.000 1.054 201 S HN 0.595 nan 8.310 nan 0.000 0.483 202 S N 2.162 117.879 115.700 0.029 0.000 2.458 202 S HA 0.057 4.535 4.470 0.013 0.000 0.223 202 S C 0.095 174.701 174.600 0.009 0.000 1.019 202 S CA 0.089 58.298 58.200 0.016 0.000 0.937 202 S CB -0.206 63.009 63.200 0.025 0.000 0.788 202 S HN 0.919 nan 8.310 nan 0.000 0.511 203 D N 2.197 122.617 120.400 0.033 0.000 2.493 203 D HA -0.011 4.637 4.640 0.013 0.000 0.240 203 D C 0.802 177.041 176.300 -0.101 0.000 1.142 203 D CA 0.182 54.197 54.000 0.025 0.000 0.872 203 D CB 0.695 41.576 40.800 0.136 0.000 1.173 203 D HN 0.205 nan 8.370 nan 0.000 0.467 204 S N 1.516 117.056 115.700 -0.266 0.000 2.571 204 S HA -0.199 4.279 4.470 0.013 0.000 0.245 204 S C 0.188 174.469 174.600 -0.532 0.000 0.976 204 S CA 0.551 58.494 58.200 -0.429 0.000 0.954 204 S CB -0.729 62.136 63.200 -0.558 0.000 0.756 204 S HN 0.624 nan 8.310 nan 0.000 0.535 205 H N 1.803 120.783 119.070 -0.149 0.000 2.418 205 H HA 0.401 4.965 4.556 0.013 0.000 0.238 205 H C -2.831 172.474 175.328 -0.039 0.000 1.403 205 H CA -2.031 53.895 56.048 -0.203 0.000 1.419 205 H CB 0.592 29.863 29.762 -0.819 0.000 1.463 205 H HN 0.252 nan 8.280 nan 0.000 0.515 206 P HA 0.275 nan 4.420 nan 0.000 0.271 206 P C -0.465 176.972 177.300 0.229 0.000 1.216 206 P CA -0.005 63.179 63.100 0.140 0.000 0.776 206 P CB 1.594 33.348 31.700 0.091 0.000 0.881 207 A N 2.242 125.176 122.820 0.190 0.000 2.612 207 A HA 0.406 4.734 4.320 0.013 0.000 0.293 207 A C 0.050 177.701 177.584 0.113 0.000 1.075 207 A CA -0.479 51.663 52.037 0.175 0.000 0.680 207 A CB 0.917 19.943 19.000 0.042 0.000 1.279 207 A HN 0.461 nan 8.150 nan 0.000 0.411 208 D N -0.223 120.235 120.400 0.096 0.000 2.423 208 D HA 0.400 5.048 4.640 0.013 0.000 0.208 208 D C 0.800 177.186 176.300 0.144 0.000 1.068 208 D CA 1.571 55.653 54.000 0.136 0.000 0.860 208 D CB 1.257 42.110 40.800 0.089 0.000 0.992 208 D HN 1.235 nan 8.370 nan 0.000 0.504 209 G N 0.548 109.414 108.800 0.110 0.000 2.357 209 G HA2 0.132 4.100 3.960 0.013 0.000 0.289 209 G HA3 0.132 4.100 3.960 0.013 0.000 0.289 209 G C -1.736 173.190 174.900 0.044 0.000 1.302 209 G CA -0.903 44.263 45.100 0.111 0.000 0.936 209 G HN 0.028 nan 8.290 nan 0.000 0.513 210 I N 0.557 121.131 120.570 0.008 0.000 2.545 210 I HA 0.688 4.866 4.170 0.013 0.000 0.292 210 I C 0.328 176.419 176.117 -0.043 0.000 1.040 210 I CA -0.954 60.314 61.300 -0.053 0.000 1.068 210 I CB 2.082 40.040 38.000 -0.070 0.000 1.251 210 I HN 1.004 nan 8.210 nan 0.000 0.424 211 A N 5.132 127.906 122.820 -0.076 0.000 2.365 211 A HA 0.703 5.031 4.320 0.013 0.000 0.318 211 A C -1.245 176.324 177.584 -0.025 0.000 1.091 211 A CA -0.433 51.608 52.037 0.007 0.000 0.763 211 A CB 1.285 20.296 19.000 0.017 0.000 1.248 211 A HN 0.582 nan 8.150 nan 0.000 0.442 212 F N 3.418 123.363 119.950 -0.008 0.000 2.420 212 F HA 0.661 5.195 4.527 0.011 0.000 0.352 212 F C -0.715 175.187 175.800 0.171 0.000 1.108 212 F CA -1.135 56.864 58.000 -0.003 0.000 1.162 212 F CB 0.428 39.557 39.000 0.216 0.000 1.118 212 F HN 0.537 nan 8.300 nan 0.000 0.510 213 F N 5.600 124.933 119.950 -1.028 0.000 2.603 213 F HA 0.820 5.354 4.527 0.012 0.000 0.317 213 F C -1.843 173.437 175.800 -0.868 0.000 1.066 213 F CA -1.802 55.747 58.000 -0.752 0.000 0.941 213 F CB 1.074 39.825 39.000 -0.414 0.000 1.291 213 F HN 0.269 nan 8.300 nan 0.000 0.472 214 I N 2.307 122.599 120.570 -0.464 0.000 2.545 214 I HA 0.647 4.825 4.170 0.013 0.000 0.292 214 I C -0.779 175.272 176.117 -0.110 0.000 1.040 214 I CA -0.680 60.368 61.300 -0.420 0.000 1.068 214 I CB 2.303 40.091 38.000 -0.353 0.000 1.251 214 I HN 0.903 nan 8.210 nan 0.000 0.424 215 S N 4.007 119.645 115.700 -0.103 0.000 2.579 215 S HA 0.464 4.942 4.470 0.013 0.000 0.272 215 S C -0.949 173.656 174.600 0.009 0.000 1.141 215 S CA -1.147 57.074 58.200 0.036 0.000 0.843 215 S CB 1.666 64.988 63.200 0.204 0.000 1.122 215 S HN 0.662 nan 8.310 nan 0.000 0.468 216 N N 0.912 119.629 118.700 0.028 0.000 2.329 216 N HA -0.002 4.746 4.740 0.013 0.000 0.237 216 N C 0.947 176.460 175.510 0.005 0.000 1.258 216 N CA -0.315 52.748 53.050 0.023 0.000 0.866 216 N CB 0.245 38.746 38.487 0.023 0.000 1.102 216 N HN 0.637 nan 8.380 nan 0.000 0.440 217 I N 0.260 120.827 120.570 -0.005 0.000 2.264 217 I HA -0.295 3.883 4.170 0.013 0.000 0.248 217 I C 1.496 177.579 176.117 -0.057 0.000 1.111 217 I CA 1.593 62.872 61.300 -0.035 0.000 1.382 217 I CB -0.256 37.716 38.000 -0.045 0.000 1.060 217 I HN 0.643 nan 8.210 nan 0.000 0.418 218 D N -0.589 119.783 120.400 -0.047 0.000 2.325 218 D HA -0.004 4.644 4.640 0.013 0.000 0.234 218 D C 0.885 177.166 176.300 -0.033 0.000 1.122 218 D CA 0.028 53.997 54.000 -0.052 0.000 0.850 218 D CB -0.514 40.256 40.800 -0.050 0.000 0.921 218 D HN 0.119 nan 8.370 nan 0.000 0.513 219 S N 0.379 116.073 115.700 -0.010 0.000 2.558 219 S HA 0.233 4.711 4.470 0.013 0.000 0.293 219 S C 0.195 174.788 174.600 -0.012 0.000 1.292 219 S CA -0.202 58.000 58.200 0.003 0.000 1.063 219 S CB 0.153 63.398 63.200 0.074 0.000 0.831 219 S HN 0.451 nan 8.310 nan 0.000 0.499 220 S N 4.473 120.143 115.700 -0.050 0.000 2.632 220 S HA 0.565 5.043 4.470 0.013 0.000 0.289 220 S C -0.312 174.217 174.600 -0.118 0.000 1.115 220 S CA -1.097 57.062 58.200 -0.067 0.000 0.889 220 S CB 0.620 63.786 63.200 -0.057 0.000 1.116 220 S HN 0.704 nan 8.310 nan 0.000 0.486 221 I N 2.347 122.842 120.570 -0.126 0.000 2.845 221 I HA 0.096 4.274 4.170 0.013 0.000 0.290 221 I C -2.152 173.891 176.117 -0.123 0.000 1.202 221 I CA -1.038 60.169 61.300 -0.155 0.000 1.406 221 I CB -0.404 37.519 38.000 -0.128 0.000 1.383 221 I HN 0.426 nan 8.210 nan 0.000 0.549 222 P HA 0.022 nan 4.420 nan 0.000 0.265 222 P C -0.403 176.854 177.300 -0.070 0.000 1.193 222 P CA -0.053 62.991 63.100 -0.093 0.000 0.765 222 P CB 0.409 32.055 31.700 -0.091 0.000 0.823 223 S N 2.476 118.145 115.700 -0.052 0.000 2.575 223 S HA 0.265 4.743 4.470 0.013 0.000 0.295 223 S C 1.583 176.161 174.600 -0.037 0.000 1.267 223 S CA 1.111 59.285 58.200 -0.042 0.000 1.074 223 S CB -0.748 62.433 63.200 -0.033 0.000 0.829 223 S HN 0.929 nan 8.310 nan 0.000 0.497 224 G N 2.411 111.187 108.800 -0.040 0.000 2.157 224 G HA2 -0.311 3.657 3.960 0.013 0.000 0.248 224 G HA3 -0.311 3.657 3.960 0.013 0.000 0.248 224 G C 0.631 175.511 174.900 -0.033 0.000 0.979 224 G CA 0.284 45.364 45.100 -0.034 0.000 0.650 224 G HN 1.120 nan 8.290 nan 0.000 0.529 225 S N 0.363 116.036 115.700 -0.045 0.000 2.754 225 S HA 0.367 4.845 4.470 0.013 0.000 0.223 225 S C 1.255 175.824 174.600 -0.052 0.000 0.951 225 S CA 0.947 59.120 58.200 -0.045 0.000 0.954 225 S CB -0.323 62.830 63.200 -0.077 0.000 0.780 225 S HN 1.635 nan 8.310 nan 0.000 0.509 226 T N -1.107 113.416 114.554 -0.050 0.000 2.734 226 T HA 0.507 4.864 4.350 0.013 0.000 0.314 226 T C 1.312 175.991 174.700 -0.035 0.000 1.057 226 T CA 0.087 62.158 62.100 -0.049 0.000 1.047 226 T CB -0.231 68.606 68.868 -0.053 0.000 0.991 226 T HN 1.316 nan 8.240 nan 0.000 0.540 227 G N 2.008 110.787 108.800 -0.036 0.000 2.566 227 G HA2 -0.381 3.587 3.960 0.013 0.000 0.280 227 G HA3 -0.381 3.587 3.960 0.013 0.000 0.280 227 G C 0.806 175.716 174.900 0.017 0.000 1.225 227 G CA 0.817 45.900 45.100 -0.028 0.000 0.966 227 G HN 1.284 nan 8.290 nan 0.000 0.560 228 R N 0.581 121.106 120.500 0.043 0.000 2.303 228 R HA 0.058 4.406 4.340 0.013 0.000 0.225 228 R C 2.238 178.590 176.300 0.086 0.000 1.114 228 R CA 1.918 58.074 56.100 0.094 0.000 1.007 228 R CB -0.402 29.963 30.300 0.109 0.000 0.861 228 R HN 0.505 nan 8.270 nan 0.000 0.471 229 L N 0.354 121.615 121.223 0.064 0.000 2.529 229 L HA 0.086 4.434 4.340 0.013 0.000 0.223 229 L C 0.174 177.087 176.870 0.071 0.000 1.113 229 L CA -0.209 54.689 54.840 0.096 0.000 0.861 229 L CB -0.016 42.086 42.059 0.072 0.000 1.012 229 L HN 0.087 nan 8.230 nan 0.000 0.461 230 L N 0.849 122.083 121.223 0.017 0.000 4.040 230 L HA -0.230 4.118 4.340 0.013 0.000 0.410 230 L C 1.320 178.109 176.870 -0.135 0.000 1.187 230 L CA 1.093 55.914 54.840 -0.031 0.000 0.956 230 L CB -2.469 39.594 42.059 0.007 0.000 2.022 230 L HN 0.562 nan 8.230 nan 0.000 0.897 231 G N -2.154 106.558 108.800 -0.147 0.000 2.187 231 G HA2 -0.352 3.616 3.960 0.013 0.000 0.261 231 G HA3 -0.352 3.616 3.960 0.013 0.000 0.261 231 G C 0.853 175.521 174.900 -0.386 0.000 1.000 231 G CA 0.656 45.616 45.100 -0.234 0.000 0.718 231 G HN 0.380 nan 8.290 nan 0.000 0.519 232 L N -2.057 118.937 121.223 -0.381 0.000 2.445 232 L HA 0.591 4.939 4.340 0.013 0.000 0.207 232 L C 0.754 177.153 176.870 -0.784 0.000 1.053 232 L CA 0.699 55.129 54.840 -0.683 0.000 0.841 232 L CB -0.219 41.444 42.059 -0.659 0.000 1.074 232 L HN 0.169 nan 8.230 nan 0.000 0.479 233 F N -0.067 119.806 119.950 -0.129 0.000 2.546 233 F HA 0.446 4.982 4.527 0.015 0.000 0.320 233 F C -1.476 174.284 175.800 -0.068 0.000 1.076 233 F CA -1.900 56.052 58.000 -0.081 0.000 0.928 233 F CB 1.035 40.003 39.000 -0.054 0.000 1.189 233 F HN -0.188 nan 8.300 nan 0.000 0.465 234 P HA 0.056 nan 4.420 nan 0.000 0.236 234 P C -0.952 176.382 177.300 0.057 0.000 1.177 234 P CA 0.913 64.045 63.100 0.053 0.000 0.773 234 P CB 0.105 31.825 31.700 0.033 0.000 0.878 235 D N -2.449 118.002 120.400 0.086 0.000 2.692 235 D HA 0.453 5.101 4.640 0.013 0.000 0.303 235 D C -0.455 175.862 176.300 0.027 0.000 1.278 235 D CA -0.964 53.061 54.000 0.042 0.000 0.852 235 D CB -0.063 40.751 40.800 0.023 0.000 1.375 235 D HN -0.197 nan 8.370 nan 0.000 0.453 236 A N -0.252 122.562 122.820 -0.009 0.000 2.460 236 A HA 0.247 4.575 4.320 0.013 0.000 0.258 236 A C 0.265 177.800 177.584 -0.083 0.000 1.300 236 A CA -0.412 51.597 52.037 -0.047 0.000 0.913 236 A CB -0.866 18.121 19.000 -0.022 0.000 1.031 236 A HN 0.398 nan 8.150 nan 0.000 0.512 237 N N 0.000 118.658 118.700 -0.071 0.000 1.763 237 N HA 0.000 4.748 4.740 0.013 0.000 0.220 237 N CA 0.000 53.007 53.050 -0.071 0.000 0.885 237 N CB 0.000 38.464 38.487 -0.039 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667