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 2p34_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNSX XXTNALHFVF 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 0.000 177.595 177.584 0.019 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.022 19.000 0.036 0.000 0.831 2 D N 0.867 121.267 120.400 0.001 0.000 2.363 2 D HA 0.476 5.680 4.640 0.941 0.000 0.240 2 D C -0.067 176.249 176.300 0.027 0.000 1.236 2 D CA 0.788 54.786 54.000 -0.004 0.000 0.927 2 D CB 0.495 41.263 40.800 -0.053 0.000 1.150 2 D HN 0.411 nan 8.370 nan 0.000 0.458 3 T N 1.274 115.851 114.554 0.038 0.000 2.770 3 T HA 0.471 5.385 4.350 0.941 0.000 0.283 3 T C -0.145 174.589 174.700 0.058 0.000 0.988 3 T CA -0.611 61.532 62.100 0.072 0.000 0.957 3 T CB 0.748 69.670 68.868 0.090 0.000 0.930 3 T HN 0.104 nan 8.240 nan 0.000 0.443 4 I N 3.684 124.305 120.570 0.086 0.000 2.466 4 I HA 0.454 5.189 4.170 0.941 0.000 0.289 4 I C -0.431 175.771 176.117 0.142 0.000 1.026 4 I CA -0.888 60.434 61.300 0.038 0.000 1.078 4 I CB 1.926 39.772 38.000 -0.257 0.000 1.249 4 I HN 0.331 nan 8.210 nan 0.000 0.429 5 V N 5.264 125.244 119.914 0.110 0.000 2.459 5 V HA 0.883 5.567 4.120 0.941 0.000 0.295 5 V C 0.073 176.252 176.094 0.140 0.000 1.029 5 V CA -0.423 61.963 62.300 0.144 0.000 0.874 5 V CB 1.764 33.665 31.823 0.131 0.000 0.985 5 V HN 0.913 nan 8.190 nan 0.000 0.438 6 A N 4.054 126.991 122.820 0.194 0.000 2.572 6 A HA 0.840 5.724 4.320 0.941 0.000 0.295 6 A C -1.419 176.311 177.584 0.244 0.000 1.072 6 A CA -0.523 51.633 52.037 0.197 0.000 0.691 6 A CB 2.132 21.223 19.000 0.153 0.000 1.291 6 A HN 0.578 nan 8.150 nan 0.000 0.404 7 V N 2.754 122.851 119.914 0.305 0.000 2.311 7 V HA 0.342 5.026 4.120 0.941 0.000 0.275 7 V C 0.043 176.254 176.094 0.195 0.000 1.022 7 V CA -0.289 62.171 62.300 0.266 0.000 0.830 7 V CB 0.933 32.959 31.823 0.340 0.000 1.012 7 V HN 0.968 nan 8.190 nan 0.000 0.452 8 E N 5.553 125.820 120.200 0.112 0.000 2.266 8 E HA 0.589 5.504 4.350 0.941 0.000 0.277 8 E C -1.372 175.185 176.600 -0.072 0.000 1.018 8 E CA -0.931 55.495 56.400 0.043 0.000 0.840 8 E CB 1.557 31.292 29.700 0.058 0.000 1.082 8 E HN 0.315 nan 8.360 nan 0.000 0.395 9 L N 3.253 124.389 121.223 -0.145 0.000 2.297 9 L HA 0.256 5.161 4.340 0.941 0.000 0.277 9 L C -0.612 176.246 176.870 -0.020 0.000 1.040 9 L CA -0.357 54.280 54.840 -0.338 0.000 0.867 9 L CB 0.675 42.322 42.059 -0.687 0.000 1.244 9 L HN 0.632 nan 8.230 nan 0.000 0.433 10 D N 1.211 121.589 120.400 -0.037 0.000 2.412 10 D HA 0.158 5.362 4.640 0.941 0.000 0.224 10 D C 1.181 177.518 176.300 0.061 0.000 1.093 10 D CA -0.043 53.894 54.000 -0.105 0.000 0.850 10 D CB 1.372 41.844 40.800 -0.546 0.000 1.046 10 D HN 0.605 nan 8.370 nan 0.000 0.507 11 T N 1.079 115.752 114.554 0.199 0.000 3.088 11 T HA -0.024 4.890 4.350 0.941 0.000 0.259 11 T C 0.631 175.431 174.700 0.165 0.000 1.122 11 T CA 0.349 62.556 62.100 0.179 0.000 1.095 11 T CB -0.138 68.833 68.868 0.171 0.000 0.930 11 T HN 0.348 nan 8.240 nan 0.000 0.508 12 Y N 2.459 122.792 120.300 0.054 0.000 2.326 12 Y HA 0.490 5.605 4.550 0.940 0.000 0.331 12 Y C -3.078 172.872 175.900 0.083 0.000 0.962 12 Y CA -3.243 54.887 58.100 0.050 0.000 1.167 12 Y CB 2.020 40.523 38.460 0.072 0.000 1.148 12 Y HN -0.064 nan 8.280 nan 0.000 0.463 13 P HA 0.176 nan 4.420 nan 0.000 0.274 13 P C -1.377 175.693 177.300 -0.384 0.000 1.291 13 P CA 0.083 62.986 63.100 -0.328 0.000 0.815 13 P CB 0.144 31.627 31.700 -0.362 0.000 0.897 14 N N 1.326 119.990 118.700 -0.060 0.000 2.767 14 N HA 0.084 5.389 4.740 0.941 0.000 0.238 14 N C 1.109 176.595 175.510 -0.040 0.000 1.083 14 N CA -0.236 52.835 53.050 0.036 0.000 0.964 14 N CB 0.169 38.745 38.487 0.148 0.000 1.252 14 N HN 0.317 nan 8.380 nan 0.000 0.512 15 T N -2.725 111.774 114.554 -0.091 0.000 3.072 15 T HA -0.065 4.849 4.350 0.941 0.000 0.266 15 T C 1.057 175.717 174.700 -0.067 0.000 1.127 15 T CA 0.658 62.692 62.100 -0.110 0.000 1.107 15 T CB 0.038 68.830 68.868 -0.127 0.000 0.910 15 T HN 0.135 nan 8.240 nan 0.000 0.513 16 D N 1.989 122.370 120.400 -0.031 0.000 2.219 16 D HA 0.017 5.222 4.640 0.941 0.000 0.205 16 D C 1.396 177.681 176.300 -0.025 0.000 0.970 16 D CA 0.826 54.816 54.000 -0.018 0.000 0.851 16 D CB -0.167 40.638 40.800 0.007 0.000 0.943 16 D HN 0.787 nan 8.370 nan 0.000 0.488 17 I N -5.275 115.278 120.570 -0.028 0.000 3.707 17 I HA 0.530 5.265 4.170 0.941 0.000 0.330 17 I C 1.072 177.153 176.117 -0.060 0.000 1.572 17 I CA -0.161 61.118 61.300 -0.036 0.000 1.104 17 I CB 0.738 38.727 38.000 -0.019 0.000 1.240 17 I HN -0.019 nan 8.210 nan 0.000 0.475 18 G N 0.401 109.154 108.800 -0.078 0.000 2.232 18 G HA2 -0.242 4.283 3.960 0.941 0.000 0.226 18 G HA3 -0.242 4.283 3.960 0.941 0.000 0.226 18 G C -0.106 174.699 174.900 -0.159 0.000 0.996 18 G CA 0.016 45.053 45.100 -0.105 0.000 0.626 18 G HN 0.461 nan 8.290 nan 0.000 0.509 19 D N 2.972 123.275 120.400 -0.161 0.000 2.506 19 D HA 0.353 5.558 4.640 0.941 0.000 0.234 19 D C -1.165 174.874 176.300 -0.436 0.000 1.143 19 D CA -0.294 53.525 54.000 -0.302 0.000 0.871 19 D CB 0.988 41.698 40.800 -0.150 0.000 1.190 19 D HN 0.302 nan 8.370 nan 0.000 0.459 20 P HA 0.036 nan 4.420 nan 0.000 0.274 20 P C -0.353 176.445 177.300 -0.837 0.000 1.260 20 P CA -0.363 62.249 63.100 -0.813 0.000 0.793 20 P CB 0.406 31.393 31.700 -1.188 0.000 1.048 21 S N -0.436 114.787 115.700 -0.794 0.000 2.945 21 S HA 0.405 5.440 4.470 0.941 0.000 0.227 21 S C -0.430 174.028 174.600 -0.236 0.000 1.353 21 S CA -0.486 57.475 58.200 -0.397 0.000 1.236 21 S CB -1.460 61.627 63.200 -0.188 0.000 1.069 21 S HN 0.470 nan 8.310 nan 0.000 0.509 22 Y N -4.128 116.156 120.300 -0.027 0.000 2.677 22 Y HA 0.690 5.805 4.550 0.940 0.000 0.334 22 Y C -3.559 172.441 175.900 0.168 0.000 1.196 22 Y CA -3.071 55.044 58.100 0.025 0.000 1.059 22 Y CB -0.303 38.180 38.460 0.038 0.000 1.315 22 Y HN -0.068 nan 8.280 nan 0.000 0.455 23 P HA 0.163 nan 4.420 nan 0.000 0.266 23 P C -0.911 176.743 177.300 0.589 0.000 1.195 23 P CA 0.767 64.051 63.100 0.307 0.000 0.768 23 P CB 0.220 31.941 31.700 0.035 0.000 0.838 24 H N 1.437 120.816 119.070 0.515 0.000 3.012 24 H HA 0.505 5.626 4.556 0.941 0.000 0.367 24 H C -0.519 175.041 175.328 0.387 0.000 1.211 24 H CA -1.225 55.121 56.048 0.497 0.000 1.139 24 H CB 0.657 30.631 29.762 0.352 0.000 1.838 24 H HN 0.301 nan 8.280 nan 0.000 0.550 25 I N -0.290 120.448 120.570 0.280 0.000 2.577 25 I HA 0.852 5.587 4.170 0.941 0.000 0.300 25 I C 0.051 176.272 176.117 0.172 0.000 0.990 25 I CA -0.593 60.728 61.300 0.035 0.000 1.283 25 I CB 1.788 39.694 38.000 -0.156 0.000 1.411 25 I HN 0.771 nan 8.210 nan 0.000 0.515 26 G N 5.150 114.024 108.800 0.123 0.000 2.677 26 G HA2 0.606 5.130 3.960 0.941 0.000 0.291 26 G HA3 0.606 5.130 3.960 0.941 0.000 0.291 26 G C -1.511 173.449 174.900 0.101 0.000 1.435 26 G CA -0.614 44.573 45.100 0.145 0.000 0.826 26 G HN 0.429 nan 8.290 nan 0.000 0.491 27 I N 1.682 122.288 120.570 0.061 0.000 2.355 27 I HA 0.352 5.087 4.170 0.941 0.000 0.288 27 I C -1.084 175.028 176.117 -0.007 0.000 0.999 27 I CA -1.191 60.147 61.300 0.063 0.000 1.163 27 I CB 1.400 39.438 38.000 0.062 0.000 1.316 27 I HN 0.285 nan 8.210 nan 0.000 0.454 28 D N 7.341 127.787 120.400 0.075 0.000 2.303 28 D HA 0.403 5.608 4.640 0.941 0.000 0.236 28 D C -0.062 176.307 176.300 0.115 0.000 1.068 28 D CA -0.207 53.836 54.000 0.072 0.000 0.830 28 D CB 2.248 43.167 40.800 0.198 0.000 1.109 28 D HN 0.107 nan 8.370 nan 0.000 0.496 29 I N 2.410 123.001 120.570 0.035 0.000 2.460 29 I HA 0.139 4.873 4.170 0.941 0.000 0.277 29 I C 0.696 176.860 176.117 0.079 0.000 1.057 29 I CA -0.528 60.823 61.300 0.085 0.000 1.179 29 I CB 0.428 38.478 38.000 0.085 0.000 1.329 29 I HN 0.463 nan 8.210 nan 0.000 0.478 30 K N 1.375 121.886 120.400 0.186 0.000 3.341 30 K HA -0.181 4.704 4.320 0.941 0.000 0.305 30 K C 0.183 176.800 176.600 0.028 0.000 1.270 30 K CA 1.020 57.430 56.287 0.205 0.000 0.897 30 K CB -0.831 31.739 32.500 0.116 0.000 1.264 30 K HN 0.598 nan 8.250 nan 0.000 0.468 31 S N -0.859 114.666 115.700 -0.291 0.000 2.535 31 S HA 0.311 5.345 4.470 0.941 0.000 0.272 31 S C 0.300 174.187 174.600 -1.187 0.000 1.149 31 S CA -0.405 57.328 58.200 -0.779 0.000 0.888 31 S CB 2.183 65.175 63.200 -0.346 0.000 1.110 31 S HN 0.050 nan 8.310 nan 0.000 0.463 32 V N 4.119 123.150 119.914 -1.472 0.000 2.913 32 V HA 0.106 4.791 4.120 0.941 0.000 0.260 32 V C 1.027 176.963 176.094 -0.264 0.000 1.098 32 V CA 1.463 63.378 62.300 -0.643 0.000 1.121 32 V CB -0.513 31.142 31.823 -0.280 0.000 0.714 32 V HN 0.710 nan 8.190 nan 0.000 0.487 33 R N 1.374 121.706 120.500 -0.280 0.000 2.429 33 R HA 0.239 5.143 4.340 0.941 0.000 0.302 33 R C 0.513 176.722 176.300 -0.151 0.000 1.268 33 R CA -0.093 55.908 56.100 -0.165 0.000 1.090 33 R CB 0.309 30.520 30.300 -0.149 0.000 1.102 33 R HN 0.331 nan 8.270 nan 0.000 0.522 34 S N 2.580 118.221 115.700 -0.099 0.000 2.571 34 S HA -0.064 4.971 4.470 0.941 0.000 0.298 34 S C 1.225 175.729 174.600 -0.159 0.000 1.280 34 S CA 0.068 58.213 58.200 -0.091 0.000 1.052 34 S CB 0.571 63.768 63.200 -0.006 0.000 0.799 34 S HN 0.464 nan 8.310 nan 0.000 0.501 35 K N 1.532 121.762 120.400 -0.283 0.000 2.243 35 K HA 0.171 5.056 4.320 0.941 0.000 0.201 35 K C 0.257 176.670 176.600 -0.312 0.000 1.051 35 K CA 1.001 57.025 56.287 -0.437 0.000 0.970 35 K CB 0.135 32.005 32.500 -1.050 0.000 0.755 35 K HN 0.475 nan 8.250 nan 0.000 0.465 36 K N 0.612 120.887 120.400 -0.207 0.000 2.527 36 K HA 0.264 5.149 4.320 0.941 0.000 0.260 36 K C -0.572 176.047 176.600 0.032 0.000 0.937 36 K CA -0.365 55.910 56.287 -0.021 0.000 0.826 36 K CB 2.541 35.094 32.500 0.088 0.000 1.359 36 K HN 0.079 nan 8.250 nan 0.000 0.434 37 T N -2.110 112.491 114.554 0.077 0.000 2.883 37 T HA 0.847 5.761 4.350 0.941 0.000 0.296 37 T C -1.224 173.587 174.700 0.185 0.000 1.117 37 T CA -0.875 61.314 62.100 0.148 0.000 1.006 37 T CB 2.092 71.030 68.868 0.117 0.000 1.191 37 T HN 0.589 nan 8.240 nan 0.000 0.508 38 A N 1.392 124.361 122.820 0.248 0.000 2.449 38 A HA 0.746 5.630 4.320 0.941 0.000 0.302 38 A C -0.318 177.464 177.584 0.330 0.000 1.048 38 A CA -1.029 51.145 52.037 0.228 0.000 0.708 38 A CB 1.489 20.583 19.000 0.157 0.000 1.274 38 A HN 1.083 nan 8.150 nan 0.000 0.410 39 K N 0.924 121.428 120.400 0.174 0.000 2.484 39 K HA 0.153 5.037 4.320 0.941 0.000 0.280 39 K C -1.076 175.683 176.600 0.265 0.000 1.013 39 K CA 0.420 56.719 56.287 0.020 0.000 1.029 39 K CB 0.346 32.519 32.500 -0.546 0.000 0.902 39 K HN 0.649 nan 8.250 nan 0.000 0.481 40 W N 5.621 127.005 121.300 0.141 0.000 2.781 40 W HA 0.253 5.480 4.660 0.944 0.000 0.333 40 W C -1.304 175.298 176.519 0.137 0.000 1.047 40 W CA -1.103 56.326 57.345 0.141 0.000 1.236 40 W CB 0.802 30.360 29.460 0.163 0.000 1.394 40 W HN 0.578 nan 8.180 nan 0.000 0.466 41 N N 7.352 125.964 118.700 -0.148 0.000 2.439 41 N HA 0.074 5.379 4.740 0.941 0.000 0.243 41 N C -0.001 175.050 175.510 -0.765 0.000 1.088 41 N CA -0.249 52.586 53.050 -0.358 0.000 0.940 41 N CB 0.401 38.808 38.487 -0.135 0.000 1.180 41 N HN 0.459 nan 8.380 nan 0.000 0.505 42 M N 3.032 121.938 119.600 -1.156 0.000 2.238 42 M HA 0.025 5.069 4.480 0.941 0.000 0.350 42 M C -0.624 175.389 176.300 -0.480 0.000 1.321 42 M CA 0.554 55.273 55.300 -0.968 0.000 1.097 42 M CB 0.485 32.488 32.600 -0.995 0.000 1.713 42 M HN 0.498 nan 8.290 nan 0.000 0.455 43 Q N 4.223 123.681 119.800 -0.570 0.000 2.398 43 Q HA 0.242 5.146 4.340 0.941 0.000 0.251 43 Q C -0.258 175.572 176.000 -0.284 0.000 0.999 43 Q CA -0.365 55.065 55.803 -0.621 0.000 0.874 43 Q CB 0.902 28.959 28.738 -1.135 0.000 1.215 43 Q HN 0.605 nan 8.270 nan 0.000 0.470 44 N N 1.501 120.106 118.700 -0.160 0.000 2.440 44 N HA -0.022 5.283 4.740 0.941 0.000 0.265 44 N C 0.643 176.142 175.510 -0.019 0.000 1.239 44 N CA 1.286 54.308 53.050 -0.048 0.000 0.909 44 N CB 0.482 38.942 38.487 -0.046 0.000 1.066 44 N HN 0.931 nan 8.380 nan 0.000 0.474 45 G N 2.430 111.258 108.800 0.046 0.000 2.162 45 G HA2 -0.226 4.299 3.960 0.941 0.000 0.260 45 G HA3 -0.226 4.299 3.960 0.941 0.000 0.260 45 G C -0.188 174.745 174.900 0.056 0.000 0.976 45 G CA 0.174 45.305 45.100 0.052 0.000 0.655 45 G HN 0.587 nan 8.290 nan 0.000 0.533 46 K N 0.092 120.531 120.400 0.065 0.000 2.118 46 K HA 0.626 5.511 4.320 0.941 0.000 0.254 46 K C 0.224 176.950 176.600 0.210 0.000 0.961 46 K CA -0.810 55.538 56.287 0.101 0.000 0.876 46 K CB 2.342 34.834 32.500 -0.014 0.000 1.077 46 K HN 0.058 nan 8.250 nan 0.000 0.440 47 V N 1.960 121.952 119.914 0.130 0.000 2.408 47 V HA 0.258 4.943 4.120 0.941 0.000 0.267 47 V C 0.811 176.787 176.094 -0.197 0.000 1.047 47 V CA -0.314 61.966 62.300 -0.035 0.000 0.937 47 V CB 0.807 32.617 31.823 -0.022 0.000 0.999 47 V HN 0.862 nan 8.190 nan 0.000 0.472 48 G N 3.452 111.732 108.800 -0.866 0.000 2.491 48 G HA2 0.658 5.183 3.960 0.941 0.000 0.327 48 G HA3 0.658 5.183 3.960 0.941 0.000 0.327 48 G C -0.597 173.640 174.900 -1.105 0.000 1.189 48 G CA -0.430 43.831 45.100 -1.398 0.000 0.956 48 G HN 0.565 nan 8.290 nan 0.000 0.491 49 T N 0.068 114.240 114.554 -0.637 0.000 2.841 49 T HA 0.626 5.541 4.350 0.941 0.000 0.285 49 T C -0.224 174.237 174.700 -0.400 0.000 0.991 49 T CA -0.137 61.707 62.100 -0.428 0.000 0.966 49 T CB 1.618 70.286 68.868 -0.334 0.000 0.962 49 T HN 0.879 nan 8.240 nan 0.000 0.438 50 A N 3.332 125.790 122.820 -0.604 0.000 2.288 50 A HA 0.665 5.550 4.320 0.941 0.000 0.320 50 A C -0.582 176.623 177.584 -0.632 0.000 1.217 50 A CA -0.708 50.924 52.037 -0.674 0.000 0.840 50 A CB 0.459 18.783 19.000 -1.127 0.000 1.179 50 A HN 0.881 nan 8.150 nan 0.000 0.504 51 H N 2.277 121.230 119.070 -0.195 0.000 2.476 51 H HA 0.485 5.604 4.556 0.940 0.000 0.328 51 H C -1.156 174.133 175.328 -0.065 0.000 1.073 51 H CA -0.186 55.797 56.048 -0.108 0.000 1.229 51 H CB 1.511 31.226 29.762 -0.078 0.000 1.432 51 H HN 0.508 nan 8.280 nan 0.000 0.477 52 I N 4.862 125.478 120.570 0.077 0.000 2.389 52 I HA 0.147 4.881 4.170 0.941 0.000 0.288 52 I C -0.219 175.943 176.117 0.076 0.000 0.999 52 I CA -0.428 60.934 61.300 0.103 0.000 1.129 52 I CB 1.909 39.998 38.000 0.148 0.000 1.288 52 I HN 0.398 nan 8.210 nan 0.000 0.444 53 I N 7.551 128.143 120.570 0.037 0.000 2.447 53 I HA 0.399 5.133 4.170 0.941 0.000 0.287 53 I C -2.060 173.971 176.117 -0.143 0.000 1.023 53 I CA -0.825 60.429 61.300 -0.077 0.000 1.083 53 I CB 1.474 39.421 38.000 -0.088 0.000 1.245 53 I HN 0.571 nan 8.210 nan 0.000 0.434 54 Y N 8.205 128.138 120.300 -0.613 0.000 2.328 54 Y HA 0.469 5.583 4.550 0.939 0.000 0.337 54 Y C -0.486 175.157 175.900 -0.429 0.000 0.966 54 Y CA -0.642 57.065 58.100 -0.654 0.000 1.136 54 Y CB 0.855 38.534 38.460 -1.301 0.000 1.170 54 Y HN 0.689 nan 8.280 nan 0.000 0.470 55 N N 3.749 121.969 118.700 -0.800 0.000 2.500 55 N HA 0.053 5.358 4.740 0.941 0.000 0.236 55 N C 0.539 175.475 175.510 -0.957 0.000 1.022 55 N CA 0.317 52.982 53.050 -0.642 0.000 0.935 55 N CB 1.371 39.634 38.487 -0.373 0.000 1.147 55 N HN 0.720 nan 8.380 nan 0.000 0.512 56 S N 2.531 117.766 115.700 -0.776 0.000 2.423 56 S HA -0.049 4.985 4.470 0.941 0.000 0.231 56 S C 1.373 175.813 174.600 -0.266 0.000 1.014 56 S CA 1.030 58.922 58.200 -0.515 0.000 0.965 56 S CB 0.107 63.230 63.200 -0.129 0.000 0.785 56 S HN 0.362 nan 8.310 nan 0.000 0.495 57 V N 0.675 120.446 119.914 -0.238 0.000 2.500 57 V HA 0.185 4.870 4.120 0.941 0.000 0.243 57 V C 2.604 178.607 176.094 -0.152 0.000 1.039 57 V CA 1.427 63.638 62.300 -0.148 0.000 1.053 57 V CB -1.004 30.745 31.823 -0.123 0.000 0.695 57 V HN 0.572 nan 8.190 nan 0.000 0.463 58 G N -0.938 107.744 108.800 -0.196 0.000 2.813 58 G HA2 -0.067 4.458 3.960 0.941 0.000 0.209 58 G HA3 -0.067 4.458 3.960 0.941 0.000 0.209 58 G C 0.672 175.472 174.900 -0.166 0.000 1.150 58 G CA -0.157 44.846 45.100 -0.162 0.000 0.785 58 G HN 0.502 nan 8.290 nan 0.000 0.535 59 K N -0.428 119.838 120.400 -0.222 0.000 4.040 59 K HA -0.218 4.667 4.320 0.941 0.000 0.279 59 K C 0.005 176.555 176.600 -0.083 0.000 0.890 59 K CA 0.529 56.729 56.287 -0.145 0.000 0.782 59 K CB -0.750 31.718 32.500 -0.052 0.000 1.613 59 K HN 0.512 nan 8.250 nan 0.000 0.440 60 R N 1.660 122.070 120.500 -0.149 0.000 2.518 60 R HA 0.275 5.180 4.340 0.941 0.000 0.287 60 R C -1.697 174.646 176.300 0.072 0.000 1.135 60 R CA -0.884 55.198 56.100 -0.029 0.000 0.967 60 R CB 0.915 31.171 30.300 -0.074 0.000 1.212 60 R HN 0.144 nan 8.270 nan 0.000 0.422 61 L N 2.937 124.313 121.223 0.257 0.000 2.275 61 L HA 0.568 5.473 4.340 0.941 0.000 0.288 61 L C -1.172 175.814 176.870 0.193 0.000 1.046 61 L CA 0.359 55.376 54.840 0.296 0.000 0.805 61 L CB 1.786 44.065 42.059 0.367 0.000 1.193 61 L HN 0.588 nan 8.230 nan 0.000 0.426 62 S N 3.331 119.110 115.700 0.131 0.000 2.548 62 S HA 0.970 6.004 4.470 0.941 0.000 0.286 62 S C -1.057 173.600 174.600 0.096 0.000 1.098 62 S CA -0.384 57.871 58.200 0.092 0.000 0.930 62 S CB 1.859 65.079 63.200 0.033 0.000 1.070 62 S HN 0.953 nan 8.310 nan 0.000 0.480 63 A N 1.744 124.614 122.820 0.083 0.000 2.520 63 A HA 0.836 5.720 4.320 0.941 0.000 0.298 63 A C -1.228 176.374 177.584 0.030 0.000 1.051 63 A CA -0.751 51.324 52.037 0.064 0.000 0.690 63 A CB 1.178 20.222 19.000 0.073 0.000 1.281 63 A HN 0.836 nan 8.150 nan 0.000 0.402 64 V N -0.082 119.845 119.914 0.020 0.000 2.735 64 V HA 0.845 5.529 4.120 0.941 0.000 0.310 64 V C -0.521 175.535 176.094 -0.063 0.000 1.061 64 V CA -0.856 61.447 62.300 0.004 0.000 0.913 64 V CB 1.443 33.298 31.823 0.054 0.000 1.005 64 V HN 0.754 nan 8.190 nan 0.000 0.428 65 V N 2.834 122.682 119.914 -0.109 0.000 2.588 65 V HA 0.868 5.552 4.120 0.941 0.000 0.304 65 V C 0.000 176.071 176.094 -0.039 0.000 1.042 65 V CA -0.021 62.169 62.300 -0.183 0.000 0.877 65 V CB 1.786 33.322 31.823 -0.479 0.000 0.996 65 V HN 1.250 nan 8.190 nan 0.000 0.425 66 S N 3.621 119.265 115.700 -0.094 0.000 2.651 66 S HA 0.880 5.915 4.470 0.941 0.000 0.279 66 S C -1.655 172.781 174.600 -0.274 0.000 1.148 66 S CA -0.781 57.401 58.200 -0.030 0.000 0.837 66 S CB 2.113 65.336 63.200 0.039 0.000 1.138 66 S HN 0.416 nan 8.310 nan 0.000 0.478 67 Y N -0.065 120.292 120.300 0.095 0.000 2.576 67 Y HA 0.517 5.632 4.550 0.943 0.000 0.346 67 Y C -2.045 173.875 175.900 0.035 0.000 1.018 67 Y CA -2.030 56.099 58.100 0.049 0.000 1.050 67 Y CB 1.769 40.276 38.460 0.078 0.000 1.280 67 Y HN 0.429 nan 8.280 nan 0.000 0.474 68 P HA -0.184 nan 4.420 nan 0.000 0.218 68 P C 0.706 178.065 177.300 0.098 0.000 1.146 68 P CA 2.059 65.223 63.100 0.107 0.000 0.813 68 P CB 0.053 31.805 31.700 0.087 0.000 0.778 69 N N -1.713 117.056 118.700 0.115 0.000 2.520 69 N HA -0.057 5.247 4.740 0.941 0.000 0.185 69 N C 1.339 176.895 175.510 0.077 0.000 1.068 69 N CA 0.980 54.076 53.050 0.078 0.000 0.911 69 N CB -0.300 38.218 38.487 0.052 0.000 0.961 69 N HN 0.168 nan 8.380 nan 0.000 0.446 70 G N 0.184 109.044 108.800 0.101 0.000 2.352 70 G HA2 -0.222 4.303 3.960 0.941 0.000 0.204 70 G HA3 -0.222 4.303 3.960 0.941 0.000 0.204 70 G C -0.723 174.243 174.900 0.110 0.000 1.004 70 G CA -0.059 45.093 45.100 0.086 0.000 0.648 70 G HN 0.392 nan 8.290 nan 0.000 0.491 71 D N 1.991 122.479 120.400 0.147 0.000 2.434 71 D HA 0.495 5.700 4.640 0.941 0.000 0.252 71 D C 0.659 177.099 176.300 0.233 0.000 1.185 71 D CA 1.351 55.458 54.000 0.178 0.000 0.886 71 D CB 1.175 42.090 40.800 0.191 0.000 1.148 71 D HN 0.721 nan 8.370 nan 0.000 0.483 72 S N 0.454 116.267 115.700 0.189 0.000 2.569 72 S HA 0.862 5.897 4.470 0.941 0.000 0.280 72 S C -0.899 173.814 174.600 0.189 0.000 1.111 72 S CA -1.097 57.215 58.200 0.185 0.000 0.887 72 S CB 2.158 65.425 63.200 0.111 0.000 1.095 72 S HN 0.414 nan 8.310 nan 0.000 0.476 73 A N 1.309 124.241 122.820 0.186 0.000 2.365 73 A HA 0.868 5.753 4.320 0.941 0.000 0.318 73 A C -0.343 177.282 177.584 0.069 0.000 1.091 73 A CA -0.726 51.404 52.037 0.155 0.000 0.763 73 A CB 1.535 20.681 19.000 0.244 0.000 1.248 73 A HN 0.817 nan 8.150 nan 0.000 0.442 74 T N 0.924 115.521 114.554 0.071 0.000 2.893 74 T HA 0.626 5.541 4.350 0.941 0.000 0.293 74 T C -1.298 173.442 174.700 0.068 0.000 1.027 74 T CA -0.416 61.717 62.100 0.054 0.000 0.988 74 T CB 1.545 70.442 68.868 0.048 0.000 1.043 74 T HN 1.075 nan 8.240 nan 0.000 0.461 75 V N 1.828 121.783 119.914 0.069 0.000 2.971 75 V HA 0.855 5.540 4.120 0.941 0.000 0.309 75 V C -1.196 174.961 176.094 0.105 0.000 1.130 75 V CA -0.264 62.093 62.300 0.094 0.000 0.964 75 V CB 2.515 34.399 31.823 0.102 0.000 1.029 75 V HN 0.875 nan 8.190 nan 0.000 0.427 76 S N 3.869 119.646 115.700 0.129 0.000 2.540 76 S HA 0.799 5.833 4.470 0.941 0.000 0.275 76 S C -2.127 172.611 174.600 0.230 0.000 1.123 76 S CA -0.375 57.910 58.200 0.141 0.000 0.907 76 S CB 1.644 64.895 63.200 0.085 0.000 1.081 76 S HN 0.847 nan 8.310 nan 0.000 0.476 77 Y N 1.964 122.308 120.300 0.074 0.000 2.433 77 Y HA 0.436 5.549 4.550 0.940 0.000 0.337 77 Y C -1.428 174.521 175.900 0.080 0.000 1.026 77 Y CA -1.052 57.093 58.100 0.074 0.000 1.037 77 Y CB 1.280 39.792 38.460 0.087 0.000 1.245 77 Y HN 0.517 nan 8.280 nan 0.000 0.443 78 D N 4.652 124.770 120.400 -0.469 0.000 2.325 78 D HA 0.454 5.659 4.640 0.941 0.000 0.251 78 D C -1.049 174.928 176.300 -0.539 0.000 1.196 78 D CA 0.556 54.332 54.000 -0.374 0.000 0.866 78 D CB 1.570 42.207 40.800 -0.273 0.000 1.101 78 D HN 0.394 nan 8.370 nan 0.000 0.476 79 V N 2.224 122.031 119.914 -0.178 0.000 3.098 79 V HA 0.234 4.918 4.120 0.941 0.000 0.294 79 V C -1.937 174.217 176.094 0.100 0.000 1.351 79 V CA -0.845 61.419 62.300 -0.060 0.000 0.999 79 V CB 2.702 34.582 31.823 0.094 0.000 1.104 79 V HN 0.354 nan 8.190 nan 0.000 0.438 80 D N 4.635 125.064 120.400 0.048 0.000 2.392 80 D HA 0.379 5.583 4.640 0.941 0.000 0.228 80 D C 0.902 177.183 176.300 -0.031 0.000 1.074 80 D CA -0.213 53.822 54.000 0.058 0.000 0.838 80 D CB 1.561 42.346 40.800 -0.025 0.000 1.067 80 D HN 0.546 nan 8.370 nan 0.000 0.511 81 L N 2.581 123.774 121.223 -0.050 0.000 2.376 81 L HA -0.060 4.845 4.340 0.941 0.000 0.219 81 L C 1.231 177.867 176.870 -0.390 0.000 1.133 81 L CA 0.365 55.083 54.840 -0.204 0.000 0.816 81 L CB 0.006 41.832 42.059 -0.389 0.000 0.933 81 L HN 0.334 nan 8.230 nan 0.000 0.449 82 D N 0.734 120.778 120.400 -0.594 0.000 2.149 82 D HA -0.187 5.018 4.640 0.941 0.000 0.198 82 D C 1.529 177.238 176.300 -0.985 0.000 0.990 82 D CA 1.336 54.505 54.000 -1.385 0.000 0.839 82 D CB -0.219 40.038 40.800 -0.904 0.000 0.948 82 D HN 0.441 nan 8.370 nan 0.000 0.460 83 N N -0.907 117.533 118.700 -0.434 0.000 2.398 83 N HA 0.033 5.338 4.740 0.941 0.000 0.188 83 N C 0.974 176.433 175.510 -0.085 0.000 1.122 83 N CA -0.157 52.770 53.050 -0.204 0.000 0.866 83 N CB 1.052 39.471 38.487 -0.114 0.000 0.970 83 N HN 0.007 nan 8.380 nan 0.000 0.462 84 V N 0.170 120.034 119.914 -0.082 0.000 2.950 84 V HA 0.187 4.872 4.120 0.941 0.000 0.231 84 V C 0.566 176.712 176.094 0.086 0.000 1.205 84 V CA 0.286 62.598 62.300 0.020 0.000 1.239 84 V CB 0.276 32.118 31.823 0.031 0.000 1.050 84 V HN 0.084 nan 8.190 nan 0.000 0.498 85 L N 2.642 123.932 121.223 0.112 0.000 2.399 85 L HA 0.384 5.288 4.340 0.941 0.000 0.266 85 L C -2.176 174.978 176.870 0.473 0.000 1.114 85 L CA -1.652 53.333 54.840 0.242 0.000 0.804 85 L CB 0.993 43.197 42.059 0.241 0.000 1.146 85 L HN 0.154 nan 8.230 nan 0.000 0.451 86 P HA -0.004 nan 4.420 nan 0.000 0.272 86 P C 0.101 177.567 177.300 0.276 0.000 1.230 86 P CA -0.285 63.026 63.100 0.351 0.000 0.788 86 P CB 0.836 32.654 31.700 0.198 0.000 0.949 87 E N 1.259 121.374 120.200 -0.142 0.000 2.097 87 E HA -0.179 4.736 4.350 0.941 0.000 0.196 87 E C -0.369 175.985 176.600 -0.410 0.000 1.000 87 E CA 1.369 57.300 56.400 -0.781 0.000 0.804 87 E CB -0.086 29.184 29.700 -0.717 0.000 0.740 87 E HN 0.431 nan 8.360 nan 0.000 0.454 88 W N 0.027 121.250 121.300 -0.128 0.000 2.573 88 W HA 0.455 5.655 4.660 0.900 0.000 0.326 88 W C -0.740 175.767 176.519 -0.019 0.000 1.049 88 W CA -0.805 56.493 57.345 -0.079 0.000 1.220 88 W CB 1.761 31.134 29.460 -0.145 0.000 1.373 88 W HN -0.092 nan 8.180 nan 0.000 0.507 89 V N 0.236 120.296 119.914 0.244 0.000 3.159 89 V HA 0.672 5.357 4.120 0.941 0.000 0.308 89 V C -0.690 175.462 176.094 0.097 0.000 1.190 89 V CA -1.805 60.569 62.300 0.123 0.000 1.037 89 V CB 2.079 33.926 31.823 0.040 0.000 1.060 89 V HN 0.567 nan 8.190 nan 0.000 0.437 90 R N 0.638 121.143 120.500 0.009 0.000 2.604 90 R HA 0.832 5.736 4.340 0.941 0.000 0.287 90 R C -0.869 175.303 176.300 -0.213 0.000 0.970 90 R CA -0.532 55.539 56.100 -0.047 0.000 0.946 90 R CB 2.151 32.422 30.300 -0.048 0.000 1.127 90 R HN 1.008 nan 8.270 nan 0.000 0.473 91 V N -1.233 118.547 119.914 -0.223 0.000 2.715 91 V HA 1.001 5.685 4.120 0.941 0.000 0.310 91 V C 0.031 175.968 176.094 -0.263 0.000 1.054 91 V CA -0.386 61.668 62.300 -0.411 0.000 0.928 91 V CB 1.652 33.186 31.823 -0.481 0.000 1.007 91 V HN 0.934 nan 8.190 nan 0.000 0.437 92 G N 2.338 110.671 108.800 -0.778 0.000 2.554 92 G HA2 0.603 5.127 3.960 0.941 0.000 0.306 92 G HA3 0.603 5.127 3.960 0.941 0.000 0.306 92 G C -1.960 172.426 174.900 -0.857 0.000 1.320 92 G CA -0.993 43.688 45.100 -0.698 0.000 0.800 92 G HN 0.872 nan 8.290 nan 0.000 0.481 93 L N 0.503 121.359 121.223 -0.612 0.000 2.365 93 L HA 0.771 5.676 4.340 0.941 0.000 0.273 93 L C -0.201 176.616 176.870 -0.088 0.000 1.000 93 L CA -0.862 53.696 54.840 -0.470 0.000 0.819 93 L CB 2.177 43.697 42.059 -0.898 0.000 1.284 93 L HN 0.555 nan 8.230 nan 0.000 0.418 94 S N 1.403 117.042 115.700 -0.101 0.000 2.549 94 S HA 0.934 5.969 4.470 0.941 0.000 0.280 94 S C -1.199 173.290 174.600 -0.186 0.000 1.109 94 S CA -0.273 57.827 58.200 -0.167 0.000 0.905 94 S CB 1.976 64.956 63.200 -0.367 0.000 1.081 94 S HN 0.763 nan 8.310 nan 0.000 0.477 95 A N 1.972 124.695 122.820 -0.162 0.000 2.587 95 A HA 0.925 5.809 4.320 0.941 0.000 0.293 95 A C -0.758 176.769 177.584 -0.094 0.000 1.087 95 A CA -0.479 51.489 52.037 -0.116 0.000 0.692 95 A CB 1.516 20.457 19.000 -0.098 0.000 1.291 95 A HN 1.542 nan 8.150 nan 0.000 0.407 96 S N -0.524 115.141 115.700 -0.058 0.000 2.570 96 S HA 0.890 5.924 4.470 0.941 0.000 0.270 96 S C -0.465 174.122 174.600 -0.021 0.000 1.149 96 S CA 0.096 58.267 58.200 -0.047 0.000 0.837 96 S CB 1.457 64.626 63.200 -0.051 0.000 1.124 96 S HN 2.078 nan 8.310 nan 0.000 0.465 97 T N -1.592 112.947 114.554 -0.026 0.000 2.916 97 T HA 0.909 5.824 4.350 0.941 0.000 0.292 97 T C 0.475 175.148 174.700 -0.045 0.000 1.064 97 T CA -0.190 61.899 62.100 -0.018 0.000 1.011 97 T CB 1.332 70.195 68.868 -0.009 0.000 1.152 97 T HN 1.224 nan 8.240 nan 0.000 0.510 98 G N -0.019 108.741 108.800 -0.068 0.000 3.088 98 G HA2 0.432 4.956 3.960 0.941 0.000 0.197 98 G HA3 0.432 4.956 3.960 0.941 0.000 0.197 98 G C 0.170 174.982 174.900 -0.146 0.000 1.611 98 G CA -0.446 44.591 45.100 -0.105 0.000 0.771 98 G HN 0.600 nan 8.290 nan 0.000 0.789 99 L N -0.151 120.925 121.223 -0.247 0.000 2.270 99 L HA 0.434 5.339 4.340 0.941 0.000 0.210 99 L C 0.042 176.629 176.870 -0.471 0.000 1.104 99 L CA 0.304 54.922 54.840 -0.369 0.000 0.804 99 L CB -0.614 41.154 42.059 -0.484 0.000 0.937 99 L HN 0.282 nan 8.230 nan 0.000 0.450 100 Y N -0.237 119.971 120.300 -0.154 0.000 2.567 100 Y HA 0.546 5.661 4.550 0.940 0.000 0.333 100 Y C 0.372 176.229 175.900 -0.073 0.000 1.106 100 Y CA -1.293 56.747 58.100 -0.100 0.000 1.157 100 Y CB 1.023 39.422 38.460 -0.102 0.000 1.277 100 Y HN -0.111 nan 8.280 nan 0.000 0.490 101 K N 0.306 120.803 120.400 0.161 0.000 2.495 101 K HA 0.757 5.642 4.320 0.941 0.000 0.268 101 K C -1.702 174.950 176.600 0.085 0.000 1.008 101 K CA -0.974 55.363 56.287 0.083 0.000 0.882 101 K CB 3.384 35.911 32.500 0.045 0.000 1.443 101 K HN 0.801 nan 8.250 nan 0.000 0.447 102 E N -0.284 119.957 120.200 0.069 0.000 2.401 102 E HA 0.148 5.062 4.350 0.941 0.000 0.280 102 E C -1.206 175.435 176.600 0.067 0.000 1.039 102 E CA -0.942 55.504 56.400 0.076 0.000 0.814 102 E CB 1.377 31.136 29.700 0.099 0.000 1.275 102 E HN 0.688 nan 8.360 nan 0.000 0.448 103 T N 0.571 115.170 114.554 0.076 0.000 2.916 103 T HA 0.228 5.142 4.350 0.941 0.000 0.303 103 T C 0.024 174.785 174.700 0.101 0.000 1.025 103 T CA -0.528 61.618 62.100 0.076 0.000 1.142 103 T CB 0.172 69.090 68.868 0.083 0.000 0.947 103 T HN 0.446 nan 8.240 nan 0.000 0.544 104 N N 2.797 121.539 118.700 0.070 0.000 2.818 104 N HA 0.193 5.497 4.740 0.941 0.000 0.301 104 N C -0.754 174.789 175.510 0.054 0.000 1.821 104 N CA -0.332 52.758 53.050 0.067 0.000 0.930 104 N CB 1.147 39.638 38.487 0.006 0.000 1.263 104 N HN 0.664 nan 8.380 nan 0.000 0.487 105 T N 1.268 115.893 114.554 0.119 0.000 2.780 105 T HA 0.358 5.272 4.350 0.941 0.000 0.294 105 T C 0.689 175.481 174.700 0.153 0.000 0.949 105 T CA -0.240 61.916 62.100 0.093 0.000 1.074 105 T CB 1.298 70.235 68.868 0.115 0.000 0.910 105 T HN 0.047 nan 8.240 nan 0.000 0.501 106 I N 4.526 125.123 120.570 0.045 0.000 2.321 106 I HA 0.217 4.952 4.170 0.941 0.000 0.291 106 I C 0.505 176.756 176.117 0.224 0.000 0.998 106 I CA -0.600 60.766 61.300 0.109 0.000 1.227 106 I CB 1.196 39.114 38.000 -0.137 0.000 1.368 106 I HN 0.570 nan 8.210 nan 0.000 0.466 107 L N 4.712 126.153 121.223 0.363 0.000 2.556 107 L HA 0.138 5.043 4.340 0.941 0.000 0.226 107 L C 0.711 177.893 176.870 0.521 0.000 1.089 107 L CA 0.556 55.633 54.840 0.394 0.000 0.864 107 L CB -0.068 42.136 42.059 0.243 0.000 1.067 107 L HN 0.786 nan 8.230 nan 0.000 0.477 108 S N -2.674 113.382 115.700 0.593 0.000 2.552 108 S HA 0.561 5.595 4.470 0.941 0.000 0.272 108 S C -2.065 172.995 174.600 0.766 0.000 1.150 108 S CA -0.745 57.780 58.200 0.542 0.000 0.849 108 S CB 1.654 65.039 63.200 0.309 0.000 1.113 108 S HN 0.086 nan 8.310 nan 0.000 0.458 109 W N 2.623 124.239 121.300 0.527 0.000 3.544 109 W HA 0.652 5.901 4.660 0.982 0.000 0.326 109 W C -1.242 175.555 176.519 0.465 0.000 1.137 109 W CA -0.270 57.422 57.345 0.578 0.000 1.252 109 W CB 1.429 31.341 29.460 0.754 0.000 1.302 109 W HN 1.222 nan 8.180 nan 0.000 0.467 110 S N 4.338 120.131 115.700 0.155 0.000 2.600 110 S HA 0.912 5.947 4.470 0.941 0.000 0.300 110 S C -1.461 172.864 174.600 -0.458 0.000 1.087 110 S CA -0.640 57.380 58.200 -0.300 0.000 0.965 110 S CB 2.857 65.966 63.200 -0.152 0.000 1.089 110 S HN 0.707 nan 8.310 nan 0.000 0.496 111 F N 0.135 119.452 119.950 -1.055 0.000 2.650 111 F HA 0.641 5.716 4.527 0.915 0.000 0.310 111 F C -1.506 173.918 175.800 -0.628 0.000 1.112 111 F CA -0.013 57.471 58.000 -0.861 0.000 0.986 111 F CB 1.901 40.128 39.000 -1.289 0.000 1.285 111 F HN 0.773 nan 8.300 nan 0.000 0.440 112 T N 3.408 117.268 114.554 -1.156 0.000 2.971 112 T HA 0.576 5.490 4.350 0.941 0.000 0.304 112 T C -1.485 172.654 174.700 -0.935 0.000 1.038 112 T CA -0.808 60.854 62.100 -0.730 0.000 1.007 112 T CB 1.610 70.298 68.868 -0.299 0.000 1.055 112 T HN 0.639 nan 8.240 nan 0.000 0.451 113 S N 2.401 117.773 115.700 -0.547 0.000 2.541 113 S HA 0.739 5.774 4.470 0.941 0.000 0.280 113 S C -1.620 172.947 174.600 -0.053 0.000 1.112 113 S CA -0.791 57.291 58.200 -0.198 0.000 0.925 113 S CB 0.864 64.117 63.200 0.089 0.000 1.067 113 S HN 0.599 nan 8.310 nan 0.000 0.479 114 K N 3.374 123.776 120.400 0.005 0.000 2.535 114 K HA 0.459 5.344 4.320 0.941 0.000 0.250 114 K C -1.541 175.065 176.600 0.009 0.000 0.948 114 K CA -0.508 55.774 56.287 -0.008 0.000 0.796 114 K CB 1.883 34.360 32.500 -0.038 0.000 1.216 114 K HN 0.541 nan 8.250 nan 0.000 0.432 115 L N 4.207 125.416 121.223 -0.022 0.000 2.276 115 L HA 0.383 5.287 4.340 0.941 0.000 0.286 115 L C -0.440 176.405 176.870 -0.041 0.000 1.024 115 L CA -0.644 54.167 54.840 -0.050 0.000 0.826 115 L CB 0.934 42.901 42.059 -0.153 0.000 1.211 115 L HN 0.369 nan 8.230 nan 0.000 0.422 116 K N 2.245 122.630 120.400 -0.025 0.000 2.185 116 K HA 0.500 5.384 4.320 0.941 0.000 0.269 116 K C -0.197 176.394 176.600 -0.015 0.000 0.987 116 K CA -0.519 55.755 56.287 -0.021 0.000 0.865 116 K CB 2.388 34.875 32.500 -0.022 0.000 1.090 116 K HN 0.469 nan 8.250 nan 0.000 0.450 117 S N 1.509 117.201 115.700 -0.012 0.000 3.049 117 S HA 0.002 5.036 4.470 0.941 0.000 0.182 117 S C 1.097 175.694 174.600 -0.005 0.000 0.725 117 S CA -0.110 58.088 58.200 -0.005 0.000 0.811 117 S CB 0.016 63.216 63.200 0.001 0.000 0.801 117 S HN 0.849 nan 8.310 nan 0.000 0.627 118 N N 0.182 118.880 118.700 -0.004 0.000 2.149 118 N HA 0.181 5.486 4.740 0.941 0.000 0.229 118 N C -0.010 175.497 175.510 -0.005 0.000 1.284 118 N CA 0.073 53.120 53.050 -0.005 0.000 0.864 118 N CB 0.350 38.836 38.487 -0.002 0.000 1.169 118 N HN 0.207 nan 8.380 nan 0.000 0.478 124 N N 0.856 119.554 118.700 -0.003 0.000 2.473 124 N HA 0.753 6.057 4.740 0.941 0.000 0.291 124 N C -0.601 174.918 175.510 0.016 0.000 1.083 124 N CA -0.795 52.267 53.050 0.020 0.000 0.951 124 N CB 1.522 40.025 38.487 0.027 0.000 1.164 124 N HN 0.796 nan 8.380 nan 0.000 0.480 125 A N 1.576 124.420 122.820 0.041 0.000 2.574 125 A HA 0.648 5.532 4.320 0.941 0.000 0.297 125 A C -1.814 175.816 177.584 0.076 0.000 1.062 125 A CA -0.511 51.546 52.037 0.033 0.000 0.686 125 A CB 1.447 20.445 19.000 -0.002 0.000 1.285 125 A HN 0.536 nan 8.150 nan 0.000 0.403 126 L N 1.438 122.709 121.223 0.080 0.000 2.436 126 L HA 0.816 5.721 4.340 0.941 0.000 0.268 126 L C -1.209 175.685 176.870 0.039 0.000 0.974 126 L CA -0.114 54.803 54.840 0.128 0.000 0.826 126 L CB 2.016 44.227 42.059 0.253 0.000 1.291 126 L HN 0.944 nan 8.230 nan 0.000 0.406 127 H N 4.346 123.350 119.070 -0.109 0.000 2.667 127 H HA 0.727 5.853 4.556 0.950 0.000 0.353 127 H C -1.708 173.475 175.328 -0.242 0.000 1.072 127 H CA -0.654 55.235 56.048 -0.264 0.000 1.214 127 H CB 1.267 30.902 29.762 -0.211 0.000 1.600 127 H HN 0.509 nan 8.280 nan 0.000 0.527 128 F N 3.039 122.481 119.950 -0.847 0.000 2.613 128 F HA 0.700 5.779 4.527 0.920 0.000 0.314 128 F C -1.897 173.249 175.800 -1.090 0.000 1.075 128 F CA -1.384 56.006 58.000 -1.017 0.000 0.945 128 F CB 0.977 39.288 39.000 -1.147 0.000 1.310 128 F HN 0.422 nan 8.300 nan 0.000 0.467 129 V N 2.892 122.393 119.914 -0.688 0.000 2.686 129 V HA 0.639 5.324 4.120 0.941 0.000 0.306 129 V C -1.997 173.791 176.094 -0.510 0.000 1.065 129 V CA -0.832 61.186 62.300 -0.470 0.000 0.894 129 V CB 1.749 33.401 31.823 -0.284 0.000 1.004 129 V HN 0.714 nan 8.190 nan 0.000 0.424 130 F N 6.144 126.061 119.950 -0.055 0.000 2.402 130 F HA 0.582 5.663 4.527 0.925 0.000 0.355 130 F C 1.118 176.766 175.800 -0.253 0.000 1.123 130 F CA -0.536 57.302 58.000 -0.271 0.000 1.021 130 F CB 1.788 40.432 39.000 -0.593 0.000 1.160 130 F HN 0.457 nan 8.300 nan 0.000 0.451 131 N N 1.971 120.635 118.700 -0.061 0.000 2.205 131 N HA 0.043 5.347 4.740 0.941 0.000 0.201 131 N C -0.441 175.051 175.510 -0.030 0.000 1.128 131 N CA 0.208 53.256 53.050 -0.004 0.000 0.867 131 N CB 0.756 39.258 38.487 0.025 0.000 0.996 131 N HN 0.633 nan 8.380 nan 0.000 0.503 132 Q N -0.341 119.356 119.800 -0.171 0.000 2.352 132 Q HA 0.380 5.284 4.340 0.941 0.000 0.270 132 Q C -1.993 173.881 176.000 -0.210 0.000 1.006 132 Q CA -0.417 55.349 55.803 -0.061 0.000 0.880 132 Q CB 1.245 29.991 28.738 0.013 0.000 1.392 132 Q HN -0.098 nan 8.270 nan 0.000 0.401 133 F N 1.168 121.197 119.950 0.133 0.000 2.482 133 F HA 0.568 5.655 4.527 0.934 0.000 0.331 133 F C 0.148 175.988 175.800 0.066 0.000 1.115 133 F CA -0.661 57.391 58.000 0.087 0.000 0.955 133 F CB 2.213 41.227 39.000 0.023 0.000 1.136 133 F HN 0.386 nan 8.300 nan 0.000 0.452 134 S N 2.173 118.000 115.700 0.212 0.000 2.601 134 S HA 0.153 5.188 4.470 0.941 0.000 0.271 134 S C 1.232 175.904 174.600 0.119 0.000 1.305 134 S CA -1.043 57.239 58.200 0.136 0.000 1.022 134 S CB 1.182 64.444 63.200 0.102 0.000 0.940 134 S HN 0.770 nan 8.310 nan 0.000 0.525 135 K N 0.706 121.156 120.400 0.084 0.000 2.113 135 K HA -0.167 4.718 4.320 0.941 0.000 0.208 135 K C 0.057 176.687 176.600 0.048 0.000 1.047 135 K CA 1.801 58.123 56.287 0.058 0.000 0.928 135 K CB -0.226 32.300 32.500 0.043 0.000 0.716 135 K HN 0.524 nan 8.250 nan 0.000 0.446 136 D N 1.177 121.608 120.400 0.051 0.000 2.460 136 D HA 0.051 5.255 4.640 0.941 0.000 0.268 136 D C -1.247 175.085 176.300 0.053 0.000 1.153 136 D CA -0.476 53.549 54.000 0.041 0.000 0.929 136 D CB 0.866 41.682 40.800 0.027 0.000 1.015 136 D HN -0.006 nan 8.370 nan 0.000 0.502 137 Q N 2.684 122.525 119.800 0.068 0.000 2.566 137 Q HA 0.188 5.092 4.340 0.941 0.000 0.221 137 Q C 0.673 176.711 176.000 0.064 0.000 1.195 137 Q CA 0.003 55.861 55.803 0.093 0.000 0.967 137 Q CB 0.556 29.371 28.738 0.129 0.000 1.337 137 Q HN 0.335 nan 8.270 nan 0.000 0.553 138 K N 1.026 121.446 120.400 0.034 0.000 2.283 138 K HA -0.102 4.782 4.320 0.941 0.000 0.202 138 K C 0.217 176.771 176.600 -0.077 0.000 1.048 138 K CA 1.220 57.491 56.287 -0.026 0.000 0.948 138 K CB 0.417 32.868 32.500 -0.083 0.000 0.742 138 K HN 0.547 nan 8.250 nan 0.000 0.458 139 D N 0.291 120.678 120.400 -0.021 0.000 2.336 139 D HA 0.023 5.227 4.640 0.941 0.000 0.228 139 D C 0.050 176.344 176.300 -0.010 0.000 1.120 139 D CA 0.066 54.009 54.000 -0.094 0.000 0.839 139 D CB -0.135 40.639 40.800 -0.042 0.000 0.932 139 D HN 0.039 nan 8.370 nan 0.000 0.509 140 L N 0.487 121.755 121.223 0.075 0.000 2.362 140 L HA 0.455 5.360 4.340 0.941 0.000 0.275 140 L C -0.238 176.670 176.870 0.063 0.000 0.998 140 L CA -1.096 53.780 54.840 0.059 0.000 0.820 140 L CB 2.498 44.566 42.059 0.015 0.000 1.270 140 L HN -0.205 nan 8.230 nan 0.000 0.415 141 I N 4.382 124.953 120.570 0.002 0.000 2.322 141 I HA 0.215 4.949 4.170 0.941 0.000 0.292 141 I C -0.148 175.948 176.117 -0.035 0.000 1.060 141 I CA -0.119 61.154 61.300 -0.046 0.000 1.309 141 I CB 0.453 38.366 38.000 -0.145 0.000 1.415 141 I HN 0.322 nan 8.210 nan 0.000 0.492 142 L N 7.219 128.423 121.223 -0.032 0.000 2.326 142 L HA 0.414 5.319 4.340 0.941 0.000 0.278 142 L C -0.011 176.829 176.870 -0.050 0.000 1.092 142 L CA -0.302 54.509 54.840 -0.048 0.000 0.810 142 L CB 0.751 42.781 42.059 -0.048 0.000 1.153 142 L HN 0.608 nan 8.230 nan 0.000 0.439 143 Q N 1.154 120.920 119.800 -0.058 0.000 2.394 143 Q HA 0.498 5.403 4.340 0.941 0.000 0.273 143 Q C 0.488 176.447 176.000 -0.068 0.000 1.089 143 Q CA -0.090 55.677 55.803 -0.059 0.000 0.812 143 Q CB 2.500 31.204 28.738 -0.056 0.000 1.353 143 Q HN 0.822 nan 8.270 nan 0.000 0.438 144 G N 2.387 111.148 108.800 -0.064 0.000 2.660 144 G HA2 -0.359 4.166 3.960 0.941 0.000 0.321 144 G HA3 -0.359 4.166 3.960 0.941 0.000 0.321 144 G C 0.127 174.992 174.900 -0.060 0.000 1.246 144 G CA 0.706 45.767 45.100 -0.064 0.000 1.000 144 G HN 0.758 nan 8.290 nan 0.000 0.550 145 D N 2.069 122.431 120.400 -0.064 0.000 2.340 145 D HA 0.450 5.654 4.640 0.941 0.000 0.220 145 D C 1.360 177.622 176.300 -0.064 0.000 1.039 145 D CA 0.849 54.814 54.000 -0.057 0.000 0.866 145 D CB -0.180 40.588 40.800 -0.053 0.000 0.913 145 D HN 0.811 nan 8.370 nan 0.000 0.523 146 A N 1.028 123.801 122.820 -0.078 0.000 2.488 146 A HA 0.441 5.326 4.320 0.941 0.000 0.249 146 A C 0.813 178.347 177.584 -0.085 0.000 1.083 146 A CA 0.060 52.039 52.037 -0.097 0.000 0.768 146 A CB 0.074 19.004 19.000 -0.117 0.000 1.017 146 A HN 0.163 nan 8.150 nan 0.000 0.496 147 T N -0.683 113.816 114.554 -0.092 0.000 2.883 147 T HA 0.824 5.738 4.350 0.941 0.000 0.296 147 T C -0.255 174.389 174.700 -0.094 0.000 1.117 147 T CA -0.074 61.983 62.100 -0.071 0.000 1.006 147 T CB 1.594 70.436 68.868 -0.043 0.000 1.191 147 T HN 1.181 nan 8.240 nan 0.000 0.508 148 T N -2.014 112.509 114.554 -0.051 0.000 2.916 148 T HA 0.860 5.775 4.350 0.941 0.000 0.292 148 T C 0.584 175.306 174.700 0.038 0.000 1.055 148 T CA -0.176 61.913 62.100 -0.019 0.000 1.009 148 T CB 1.079 69.968 68.868 0.036 0.000 1.118 148 T HN 2.249 nan 8.240 nan 0.000 0.497 149 G N 0.340 109.193 108.800 0.088 0.000 2.685 149 G HA2 -0.049 4.476 3.960 0.941 0.000 0.387 149 G HA3 -0.049 4.476 3.960 0.941 0.000 0.387 149 G C 0.223 175.165 174.900 0.070 0.000 1.324 149 G CA -0.051 45.104 45.100 0.092 0.000 0.878 149 G HN 1.046 nan 8.290 nan 0.000 0.527 150 T N 0.496 115.088 114.554 0.064 0.000 2.990 150 T HA 0.135 5.050 4.350 0.941 0.000 0.250 150 T C 1.877 176.621 174.700 0.073 0.000 1.041 150 T CA 1.098 63.239 62.100 0.067 0.000 1.010 150 T CB -0.133 68.764 68.868 0.049 0.000 1.003 150 T HN 0.797 nan 8.240 nan 0.000 0.499 151 D N 2.055 122.498 120.400 0.072 0.000 2.417 151 D HA -0.059 5.145 4.640 0.941 0.000 0.225 151 D C 1.549 177.917 176.300 0.114 0.000 0.983 151 D CA 0.827 54.875 54.000 0.081 0.000 0.949 151 D CB -0.596 40.249 40.800 0.074 0.000 0.879 151 D HN 0.496 nan 8.370 nan 0.000 0.520 152 G N 0.503 109.387 108.800 0.139 0.000 2.160 152 G HA2 -0.259 4.265 3.960 0.941 0.000 0.251 152 G HA3 -0.259 4.265 3.960 0.941 0.000 0.251 152 G C -0.095 175.007 174.900 0.337 0.000 1.008 152 G CA 0.024 45.246 45.100 0.204 0.000 0.724 152 G HN 0.405 nan 8.290 nan 0.000 0.514 153 N N -0.809 118.046 118.700 0.259 0.000 2.404 153 N HA 0.678 5.982 4.740 0.941 0.000 0.297 153 N C -0.484 175.001 175.510 -0.042 0.000 1.163 153 N CA -0.819 52.361 53.050 0.217 0.000 0.864 153 N CB 1.747 40.306 38.487 0.119 0.000 1.247 153 N HN 0.311 nan 8.380 nan 0.000 0.510 154 L N 1.007 121.963 121.223 -0.444 0.000 2.264 154 L HA 0.380 5.285 4.340 0.941 0.000 0.289 154 L C -0.413 176.276 176.870 -0.301 0.000 1.044 154 L CA -0.116 54.343 54.840 -0.636 0.000 0.807 154 L CB 0.487 41.769 42.059 -1.296 0.000 1.192 154 L HN 0.297 nan 8.230 nan 0.000 0.425 155 E N 6.091 126.177 120.200 -0.189 0.000 2.014 155 E HA 0.168 5.082 4.350 0.941 0.000 0.275 155 E C 0.822 177.345 176.600 -0.128 0.000 0.997 155 E CA -0.078 56.255 56.400 -0.111 0.000 0.804 155 E CB 1.362 31.026 29.700 -0.060 0.000 1.090 155 E HN 0.790 nan 8.360 nan 0.000 0.401 156 L N 1.410 122.551 121.223 -0.136 0.000 2.141 156 L HA -0.093 4.811 4.340 0.941 0.000 0.209 156 L C 1.296 178.106 176.870 -0.099 0.000 1.094 156 L CA 1.139 55.894 54.840 -0.140 0.000 0.763 156 L CB -0.160 41.801 42.059 -0.162 0.000 0.908 156 L HN 0.378 nan 8.230 nan 0.000 0.437 157 T N -3.139 111.373 114.554 -0.069 0.000 2.930 157 T HA 0.416 5.331 4.350 0.941 0.000 0.290 157 T C 0.053 174.730 174.700 -0.037 0.000 1.052 157 T CA -1.086 60.983 62.100 -0.051 0.000 1.017 157 T CB 1.607 70.453 68.868 -0.037 0.000 1.137 157 T HN -0.125 nan 8.240 nan 0.000 0.511 158 R N 0.811 121.292 120.500 -0.032 0.000 2.504 158 R HA 0.334 5.239 4.340 0.941 0.000 0.291 158 R C -0.813 175.480 176.300 -0.011 0.000 0.974 158 R CA -0.068 56.018 56.100 -0.023 0.000 1.077 158 R CB -0.082 30.205 30.300 -0.022 0.000 0.926 158 R HN 0.527 nan 8.270 nan 0.000 0.407 159 V N 2.101 122.011 119.914 -0.007 0.000 2.531 159 V HA 0.100 4.784 4.120 0.941 0.000 0.301 159 V C 0.253 176.349 176.094 0.003 0.000 1.034 159 V CA -0.510 61.792 62.300 0.003 0.000 0.865 159 V CB 2.231 34.059 31.823 0.009 0.000 0.995 159 V HN 0.710 nan 8.190 nan 0.000 0.424 160 S N 2.923 118.626 115.700 0.006 0.000 4.087 160 S HA 0.107 5.142 4.470 0.941 0.000 0.213 160 S C 1.398 176.003 174.600 0.009 0.000 1.415 160 S CA 0.215 58.419 58.200 0.005 0.000 0.893 160 S CB -0.158 63.044 63.200 0.004 0.000 1.529 160 S HN 0.950 nan 8.310 nan 0.000 0.457 161 S N 2.454 118.160 115.700 0.010 0.000 2.413 161 S HA -0.364 4.670 4.470 0.941 0.000 0.299 161 S C 1.444 176.053 174.600 0.015 0.000 1.395 161 S CA 2.312 60.520 58.200 0.013 0.000 1.381 161 S CB -1.036 62.170 63.200 0.010 0.000 1.679 161 S HN 1.026 nan 8.310 nan 0.000 0.753 162 N N 0.460 119.168 118.700 0.014 0.000 2.521 162 N HA 0.299 5.604 4.740 0.941 0.000 0.188 162 N C 0.977 176.498 175.510 0.019 0.000 1.146 162 N CA 1.063 54.123 53.050 0.016 0.000 0.893 162 N CB -0.059 38.436 38.487 0.013 0.000 0.975 162 N HN 0.618 nan 8.380 nan 0.000 0.451 163 G N -0.880 107.932 108.800 0.021 0.000 2.144 163 G HA2 -0.265 4.260 3.960 0.941 0.000 0.218 163 G HA3 -0.265 4.260 3.960 0.941 0.000 0.218 163 G C -0.097 174.819 174.900 0.026 0.000 0.988 163 G CA 0.118 45.233 45.100 0.026 0.000 0.659 163 G HN 0.715 nan 8.290 nan 0.000 0.522 164 S N 1.926 117.638 115.700 0.020 0.000 2.430 164 S HA 0.671 5.706 4.470 0.941 0.000 0.289 164 S C -1.712 172.899 174.600 0.019 0.000 1.143 164 S CA -1.033 57.179 58.200 0.020 0.000 1.067 164 S CB 1.676 64.886 63.200 0.016 0.000 0.964 164 S HN 0.245 nan 8.310 nan 0.000 0.485 165 P HA 0.090 nan 4.420 nan 0.000 0.268 165 P C -0.869 176.440 177.300 0.015 0.000 1.205 165 P CA -0.148 62.966 63.100 0.023 0.000 0.771 165 P CB 0.456 32.178 31.700 0.036 0.000 0.858 166 Q N 1.570 121.373 119.800 0.006 0.000 2.274 166 Q HA 0.517 5.421 4.340 0.941 0.000 0.260 166 Q C 0.102 176.097 176.000 -0.009 0.000 0.974 166 Q CA -0.754 55.047 55.803 -0.004 0.000 0.876 166 Q CB 1.639 30.371 28.738 -0.010 0.000 1.297 166 Q HN 0.580 nan 8.270 nan 0.000 0.446 167 G N 0.557 109.346 108.800 -0.018 0.000 2.563 167 G HA2 0.221 4.745 3.960 0.941 0.000 0.283 167 G HA3 0.221 4.745 3.960 0.941 0.000 0.283 167 G C -0.206 174.669 174.900 -0.042 0.000 1.309 167 G CA -0.067 45.014 45.100 -0.033 0.000 1.022 167 G HN 0.945 nan 8.290 nan 0.000 0.501 168 S N -1.754 113.913 115.700 -0.055 0.000 3.311 168 S HA -0.174 4.861 4.470 0.941 0.000 0.373 168 S C 0.368 174.940 174.600 -0.047 0.000 0.945 168 S CA 0.787 58.955 58.200 -0.054 0.000 1.238 168 S CB -1.682 61.484 63.200 -0.057 0.000 0.893 168 S HN 1.106 nan 8.310 nan 0.000 0.478 169 S N -0.382 115.291 115.700 -0.044 0.000 2.537 169 S HA 0.780 5.815 4.470 0.941 0.000 0.301 169 S C -0.568 174.000 174.600 -0.054 0.000 1.092 169 S CA -0.336 57.837 58.200 -0.045 0.000 1.048 169 S CB 1.992 65.169 63.200 -0.037 0.000 1.053 169 S HN 1.069 nan 8.310 nan 0.000 0.501 170 V N 3.445 123.321 119.914 -0.063 0.000 2.777 170 V HA 0.887 5.572 4.120 0.941 0.000 0.306 170 V C -0.173 175.868 176.094 -0.088 0.000 1.112 170 V CA 0.269 62.521 62.300 -0.080 0.000 0.917 170 V CB 1.541 33.312 31.823 -0.087 0.000 1.018 170 V HN 1.106 nan 8.190 nan 0.000 0.426 171 G N 5.824 114.562 108.800 -0.103 0.000 2.706 171 G HA2 0.810 5.335 3.960 0.941 0.000 0.297 171 G HA3 0.810 5.335 3.960 0.941 0.000 0.297 171 G C -1.588 173.239 174.900 -0.123 0.000 1.403 171 G CA -0.865 44.172 45.100 -0.105 0.000 0.954 171 G HN 0.791 nan 8.290 nan 0.000 0.500 172 R N -0.389 120.049 120.500 -0.104 0.000 2.799 172 R HA 0.829 5.734 4.340 0.941 0.000 0.270 172 R C -1.142 175.115 176.300 -0.070 0.000 1.010 172 R CA -1.049 55.007 56.100 -0.074 0.000 0.916 172 R CB 2.507 32.795 30.300 -0.020 0.000 1.228 172 R HN 0.832 nan 8.270 nan 0.000 0.469 173 A N 1.823 124.593 122.820 -0.082 0.000 2.381 173 A HA 0.672 5.557 4.320 0.941 0.000 0.299 173 A C -1.402 176.163 177.584 -0.032 0.000 1.049 173 A CA -0.606 51.383 52.037 -0.080 0.000 0.715 173 A CB 1.014 19.922 19.000 -0.154 0.000 1.222 173 A HN 0.422 nan 8.150 nan 0.000 0.428 174 L N 1.825 123.074 121.223 0.044 0.000 2.346 174 L HA 0.575 5.479 4.340 0.941 0.000 0.274 174 L C -0.213 176.773 176.870 0.193 0.000 1.007 174 L CA -0.416 54.471 54.840 0.078 0.000 0.818 174 L CB 1.520 43.563 42.059 -0.027 0.000 1.284 174 L HN 0.716 nan 8.230 nan 0.000 0.424 175 F N 0.920 120.943 119.950 0.122 0.000 2.518 175 F HA 0.030 4.626 4.527 0.116 0.000 0.359 175 F C 1.046 176.844 175.800 -0.005 0.000 1.118 175 F CA 0.147 58.105 58.000 -0.070 0.000 1.287 175 F CB 0.488 39.227 39.000 -0.436 0.000 1.132 175 F HN 0.482 nan 8.300 nan 0.000 0.587 176 Y N 4.267 124.023 120.300 -0.907 0.000 2.165 176 Y HA 0.009 5.090 4.550 0.885 0.000 0.286 176 Y C 1.280 176.944 175.900 -0.393 0.000 1.155 176 Y CA 1.435 59.195 58.100 -0.567 0.000 1.164 176 Y CB -0.564 37.555 38.460 -0.568 0.000 0.978 176 Y HN 0.582 nan 8.280 nan 0.000 0.513 177 A N 1.251 123.912 122.820 -0.265 0.000 2.388 177 A HA 0.355 5.240 4.320 0.941 0.000 0.257 177 A C -2.418 175.289 177.584 0.204 0.000 1.095 177 A CA -1.421 50.676 52.037 0.100 0.000 0.791 177 A CB -0.459 18.726 19.000 0.309 0.000 1.029 177 A HN 0.161 nan 8.150 nan 0.000 0.489 178 P HA 0.302 nan 4.420 nan 0.000 0.272 178 P C -0.805 176.802 177.300 0.512 0.000 1.223 178 P CA -0.127 63.144 63.100 0.284 0.000 0.784 178 P CB 0.678 32.487 31.700 0.181 0.000 0.923 179 V N 2.167 122.363 119.914 0.470 0.000 2.495 179 V HA 0.198 4.882 4.120 0.941 0.000 0.298 179 V C 0.090 176.225 176.094 0.068 0.000 1.031 179 V CA -0.503 61.998 62.300 0.335 0.000 0.871 179 V CB 1.074 33.039 31.823 0.238 0.000 0.988 179 V HN 0.585 nan 8.190 nan 0.000 0.432 180 H N 3.914 122.690 119.070 -0.490 0.000 3.008 180 H HA 0.258 5.374 4.556 0.934 0.000 0.268 180 H C 0.736 175.800 175.328 -0.440 0.000 1.323 180 H CA -0.499 54.871 56.048 -1.129 0.000 1.401 180 H CB 0.909 29.829 29.762 -1.403 0.000 1.556 180 H HN 0.659 nan 8.280 nan 0.000 0.502 181 I N 6.094 126.598 120.570 -0.111 0.000 2.852 181 I HA 0.010 4.745 4.170 0.941 0.000 0.264 181 I C -0.109 176.147 176.117 0.232 0.000 1.179 181 I CA 0.345 61.709 61.300 0.107 0.000 1.480 181 I CB 0.133 38.221 38.000 0.146 0.000 1.111 181 I HN 0.553 nan 8.210 nan 0.000 0.441 182 W N -0.389 120.885 121.300 -0.043 0.000 3.025 182 W HA 0.630 5.856 4.660 0.944 0.000 0.343 182 W C -1.177 175.246 176.519 -0.161 0.000 1.246 182 W CA -0.721 56.590 57.345 -0.057 0.000 1.178 182 W CB 0.777 30.267 29.460 0.050 0.000 1.463 182 W HN -0.273 nan 8.180 nan 0.000 0.578 183 E N 0.453 120.657 120.200 0.007 0.000 2.366 183 E HA 0.224 5.139 4.350 0.941 0.000 0.278 183 E C -0.120 176.611 176.600 0.219 0.000 0.923 183 E CA -0.408 55.877 56.400 -0.192 0.000 0.761 183 E CB 3.123 32.625 29.700 -0.331 0.000 1.231 183 E HN 0.420 nan 8.360 nan 0.000 0.443 184 S N 0.687 116.496 115.700 0.182 0.000 2.368 184 S HA -0.145 4.890 4.470 0.941 0.000 0.225 184 S C 1.548 176.258 174.600 0.184 0.000 1.030 184 S CA 1.982 60.371 58.200 0.316 0.000 0.999 184 S CB -0.030 63.308 63.200 0.231 0.000 0.844 184 S HN 0.534 nan 8.310 nan 0.000 0.459 185 S N 0.380 116.141 115.700 0.103 0.000 2.605 185 S HA 0.496 5.530 4.470 0.941 0.000 0.217 185 S C 0.388 175.014 174.600 0.045 0.000 0.958 185 S CA 0.051 58.289 58.200 0.065 0.000 0.919 185 S CB -0.022 63.205 63.200 0.045 0.000 0.780 185 S HN 0.445 nan 8.310 nan 0.000 0.507 186 A N 1.170 124.022 122.820 0.053 0.000 2.354 186 A HA 0.584 5.469 4.320 0.941 0.000 0.281 186 A C 1.128 178.740 177.584 0.046 0.000 1.174 186 A CA -0.320 51.736 52.037 0.031 0.000 0.828 186 A CB 0.670 19.680 19.000 0.017 0.000 1.099 186 A HN 0.645 nan 8.150 nan 0.000 0.516 187 V N 3.652 123.579 119.914 0.022 0.000 2.548 187 V HA 0.036 4.721 4.120 0.941 0.000 0.249 187 V C 0.408 176.505 176.094 0.005 0.000 1.055 187 V CA 1.847 64.154 62.300 0.013 0.000 1.065 187 V CB -0.114 31.709 31.823 -0.000 0.000 0.681 187 V HN 0.588 nan 8.190 nan 0.000 0.462 188 V N 0.592 120.510 119.914 0.006 0.000 2.569 188 V HA 0.804 5.489 4.120 0.941 0.000 0.301 188 V C -0.182 175.931 176.094 0.032 0.000 1.044 188 V CA -0.029 62.269 62.300 -0.002 0.000 0.874 188 V CB 1.155 32.959 31.823 -0.032 0.000 1.002 188 V HN 0.287 nan 8.190 nan 0.000 0.424 189 A N 3.185 126.054 122.820 0.081 0.000 3.105 189 A HA 0.721 5.606 4.320 0.941 0.000 0.336 189 A C 0.238 177.974 177.584 0.254 0.000 1.042 189 A CA -0.132 52.011 52.037 0.177 0.000 0.851 189 A CB 0.449 19.617 19.000 0.280 0.000 1.068 189 A HN 0.974 nan 8.150 nan 0.000 0.477 190 S N 0.562 116.344 115.700 0.137 0.000 2.651 190 S HA 0.938 5.973 4.470 0.941 0.000 0.291 190 S C -0.394 174.324 174.600 0.196 0.000 1.141 190 S CA -0.557 57.685 58.200 0.069 0.000 1.027 190 S CB 1.278 64.421 63.200 -0.096 0.000 1.043 190 S HN 1.367 nan 8.310 nan 0.000 0.530 191 F N -0.931 119.088 119.950 0.115 0.000 2.668 191 F HA 0.844 5.940 4.527 0.949 0.000 0.309 191 F C -1.737 174.035 175.800 -0.046 0.000 1.117 191 F CA -1.110 56.868 58.000 -0.036 0.000 0.951 191 F CB 0.851 39.907 39.000 0.094 0.000 1.323 191 F HN 0.714 nan 8.300 nan 0.000 0.451 192 D N 0.813 121.201 120.400 -0.019 0.000 2.596 192 D HA 0.780 5.984 4.640 0.941 0.000 0.234 192 D C -1.555 174.732 176.300 -0.022 0.000 1.181 192 D CA -0.911 53.090 54.000 0.002 0.000 0.856 192 D CB 2.110 42.867 40.800 -0.073 0.000 1.498 192 D HN 0.959 nan 8.370 nan 0.000 0.446 193 A N 0.518 123.347 122.820 0.014 0.000 2.515 193 A HA 0.806 5.691 4.320 0.941 0.000 0.298 193 A C -0.995 176.611 177.584 0.036 0.000 1.059 193 A CA -0.669 51.346 52.037 -0.037 0.000 0.698 193 A CB 2.044 20.715 19.000 -0.548 0.000 1.289 193 A HN 0.489 nan 8.150 nan 0.000 0.404 194 T N 1.713 116.366 114.554 0.165 0.000 2.916 194 T HA 0.730 5.645 4.350 0.941 0.000 0.298 194 T C -1.075 173.859 174.700 0.390 0.000 1.031 194 T CA -0.174 61.991 62.100 0.110 0.000 0.993 194 T CB 0.851 69.769 68.868 0.083 0.000 1.045 194 T HN 1.136 nan 8.240 nan 0.000 0.454 195 F N -0.367 119.667 119.950 0.141 0.000 2.631 195 F HA 0.815 5.906 4.527 0.940 0.000 0.308 195 F C -0.402 175.509 175.800 0.186 0.000 1.097 195 F CA -1.083 57.074 58.000 0.262 0.000 0.952 195 F CB 1.234 40.396 39.000 0.269 0.000 1.307 195 F HN 0.557 nan 8.300 nan 0.000 0.450 196 T N 0.593 115.388 114.554 0.402 0.000 2.885 196 T HA 0.858 5.772 4.350 0.941 0.000 0.285 196 T C -1.071 173.862 174.700 0.389 0.000 1.019 196 T CA -0.614 61.583 62.100 0.161 0.000 1.010 196 T CB 1.898 70.798 68.868 0.053 0.000 1.022 196 T HN 1.133 nan 8.240 nan 0.000 0.466 197 F N 0.109 120.188 119.950 0.215 0.000 2.645 197 F HA 0.791 5.881 4.527 0.938 0.000 0.310 197 F C -2.039 173.886 175.800 0.208 0.000 1.102 197 F CA -1.799 56.350 58.000 0.249 0.000 0.952 197 F CB 1.671 40.880 39.000 0.349 0.000 1.326 197 F HN 0.704 nan 8.300 nan 0.000 0.456 198 L N 3.522 124.960 121.223 0.359 0.000 2.427 198 L HA 0.584 5.488 4.340 0.941 0.000 0.264 198 L C -1.557 175.525 176.870 0.355 0.000 0.989 198 L CA -0.463 54.542 54.840 0.275 0.000 0.865 198 L CB 1.054 43.213 42.059 0.167 0.000 1.209 198 L HN 0.697 nan 8.230 nan 0.000 0.430 199 I N 4.691 125.537 120.570 0.461 0.000 2.315 199 I HA 0.344 5.079 4.170 0.941 0.000 0.291 199 I C -0.215 176.030 176.117 0.215 0.000 1.006 199 I CA -0.215 61.288 61.300 0.337 0.000 1.265 199 I CB 1.334 39.571 38.000 0.396 0.000 1.387 199 I HN 0.465 nan 8.210 nan 0.000 0.475 200 K N 4.382 124.869 120.400 0.145 0.000 2.471 200 K HA 0.622 5.506 4.320 0.941 0.000 0.252 200 K C -1.243 175.400 176.600 0.072 0.000 0.938 200 K CA -0.386 55.957 56.287 0.093 0.000 0.796 200 K CB 1.898 34.445 32.500 0.078 0.000 1.161 200 K HN 0.541 nan 8.250 nan 0.000 0.425 201 S N 0.904 116.634 115.700 0.051 0.000 2.546 201 S HA 0.340 5.375 4.470 0.941 0.000 0.274 201 S C -0.106 174.506 174.600 0.019 0.000 1.121 201 S CA -0.594 57.630 58.200 0.041 0.000 0.887 201 S CB 1.484 64.713 63.200 0.048 0.000 1.094 201 S HN 0.655 nan 8.310 nan 0.000 0.474 202 S N 1.619 117.330 115.700 0.018 0.000 2.540 202 S HA 0.275 5.309 4.470 0.941 0.000 0.222 202 S C 0.054 174.652 174.600 -0.003 0.000 1.008 202 S CA -0.347 57.854 58.200 0.003 0.000 0.939 202 S CB -0.288 62.916 63.200 0.007 0.000 0.865 202 S HN 0.667 nan 8.310 nan 0.000 0.499 203 D N 2.818 123.229 120.400 0.018 0.000 2.383 203 D HA 0.141 5.346 4.640 0.941 0.000 0.233 203 D C 1.100 177.357 176.300 -0.071 0.000 1.233 203 D CA 0.378 54.397 54.000 0.032 0.000 0.881 203 D CB 0.432 41.297 40.800 0.110 0.000 1.212 203 D HN 0.099 nan 8.370 nan 0.000 0.467 204 S N -0.094 115.547 115.700 -0.100 0.000 2.370 204 S HA -0.115 4.919 4.470 0.941 0.000 0.226 204 S C 0.532 174.656 174.600 -0.792 0.000 1.033 204 S CA 1.104 59.097 58.200 -0.346 0.000 1.011 204 S CB -0.199 62.889 63.200 -0.185 0.000 0.852 204 S HN 0.430 nan 8.310 nan 0.000 0.457 205 H N -0.381 118.435 119.070 -0.423 0.000 2.806 205 H HA 0.375 5.496 4.556 0.941 0.000 0.367 205 H C -3.117 172.111 175.328 -0.166 0.000 1.136 205 H CA -2.257 53.595 56.048 -0.326 0.000 1.178 205 H CB 1.388 30.916 29.762 -0.390 0.000 1.718 205 H HN 0.020 nan 8.280 nan 0.000 0.540 206 P HA 0.375 nan 4.420 nan 0.000 0.275 206 P C -0.928 176.484 177.300 0.187 0.000 1.228 206 P CA -0.209 62.958 63.100 0.112 0.000 0.786 206 P CB 0.955 32.705 31.700 0.083 0.000 0.927 207 A N 1.724 124.639 122.820 0.159 0.000 2.606 207 A HA 0.451 5.335 4.320 0.941 0.000 0.293 207 A C -0.066 177.572 177.584 0.090 0.000 1.082 207 A CA -0.387 51.736 52.037 0.143 0.000 0.685 207 A CB 0.959 19.957 19.000 -0.003 0.000 1.284 207 A HN 0.440 nan 8.150 nan 0.000 0.408 208 D N -0.298 120.145 120.400 0.072 0.000 2.423 208 D HA 0.400 5.605 4.640 0.941 0.000 0.212 208 D C 0.768 177.136 176.300 0.113 0.000 1.060 208 D CA 1.654 55.714 54.000 0.101 0.000 0.872 208 D CB 1.247 42.081 40.800 0.057 0.000 1.012 208 D HN 1.259 nan 8.370 nan 0.000 0.503 209 G N 0.452 109.302 108.800 0.084 0.000 2.369 209 G HA2 0.146 4.671 3.960 0.941 0.000 0.307 209 G HA3 0.146 4.671 3.960 0.941 0.000 0.307 209 G C -1.658 173.243 174.900 0.001 0.000 1.327 209 G CA -0.903 44.241 45.100 0.073 0.000 0.963 209 G HN 0.024 nan 8.290 nan 0.000 0.590 210 I N 0.355 120.900 120.570 -0.042 0.000 2.608 210 I HA 0.737 5.472 4.170 0.941 0.000 0.295 210 I C 0.394 176.465 176.117 -0.075 0.000 1.049 210 I CA -0.986 60.249 61.300 -0.109 0.000 1.063 210 I CB 2.177 40.076 38.000 -0.167 0.000 1.248 210 I HN 1.030 nan 8.210 nan 0.000 0.424 211 A N 4.623 127.390 122.820 -0.089 0.000 2.414 211 A HA 0.705 5.590 4.320 0.941 0.000 0.306 211 A C -1.276 176.323 177.584 0.024 0.000 1.054 211 A CA -0.428 51.622 52.037 0.021 0.000 0.724 211 A CB 1.326 20.330 19.000 0.006 0.000 1.267 211 A HN 0.571 nan 8.150 nan 0.000 0.418 212 F N 2.943 122.926 119.950 0.055 0.000 2.384 212 F HA 0.720 5.804 4.527 0.927 0.000 0.338 212 F C -0.707 175.226 175.800 0.221 0.000 1.103 212 F CA -1.060 56.980 58.000 0.068 0.000 1.157 212 F CB 0.636 39.815 39.000 0.299 0.000 1.167 212 F HN 0.577 nan 8.300 nan 0.000 0.529 213 F N 4.812 124.164 119.950 -0.996 0.000 2.645 213 F HA 0.774 5.875 4.527 0.957 0.000 0.310 213 F C -2.022 173.292 175.800 -0.810 0.000 1.102 213 F CA -1.862 55.706 58.000 -0.720 0.000 0.952 213 F CB 1.001 39.762 39.000 -0.399 0.000 1.326 213 F HN 0.292 nan 8.300 nan 0.000 0.456 214 I N 2.630 122.965 120.570 -0.392 0.000 2.436 214 I HA 0.630 5.365 4.170 0.941 0.000 0.289 214 I C -0.657 175.429 176.117 -0.051 0.000 1.010 214 I CA -0.614 60.488 61.300 -0.330 0.000 1.098 214 I CB 2.120 39.964 38.000 -0.260 0.000 1.266 214 I HN 0.877 nan 8.210 nan 0.000 0.434 215 S N 3.971 119.651 115.700 -0.034 0.000 2.661 215 S HA 0.517 5.552 4.470 0.941 0.000 0.285 215 S C -0.692 173.934 174.600 0.044 0.000 1.138 215 S CA -1.129 57.110 58.200 0.065 0.000 0.855 215 S CB 1.562 64.868 63.200 0.176 0.000 1.136 215 S HN 0.654 nan 8.310 nan 0.000 0.484 216 N N 0.479 119.212 118.700 0.054 0.000 2.305 216 N HA 0.007 5.312 4.740 0.941 0.000 0.232 216 N C 0.999 176.530 175.510 0.036 0.000 1.274 216 N CA -0.279 52.804 53.050 0.055 0.000 0.870 216 N CB 0.159 38.673 38.487 0.046 0.000 1.105 216 N HN 0.706 nan 8.380 nan 0.000 0.436 217 I N -0.248 120.343 120.570 0.036 0.000 2.286 217 I HA -0.266 4.469 4.170 0.941 0.000 0.248 217 I C 1.432 177.530 176.117 -0.030 0.000 1.115 217 I CA 1.531 62.835 61.300 0.007 0.000 1.392 217 I CB -0.307 37.693 38.000 0.000 0.000 1.065 217 I HN 0.634 nan 8.210 nan 0.000 0.418 218 D N -0.213 120.170 120.400 -0.027 0.000 2.328 218 D HA -0.034 5.171 4.640 0.941 0.000 0.221 218 D C 0.893 177.173 176.300 -0.034 0.000 1.072 218 D CA 0.026 54.001 54.000 -0.043 0.000 0.850 218 D CB -0.152 40.624 40.800 -0.040 0.000 0.922 218 D HN 0.032 nan 8.370 nan 0.000 0.516 219 S N 0.017 115.708 115.700 -0.015 0.000 2.563 219 S HA 0.122 5.157 4.470 0.941 0.000 0.294 219 S C -0.055 174.527 174.600 -0.029 0.000 1.279 219 S CA -0.126 58.066 58.200 -0.013 0.000 1.069 219 S CB 0.384 63.605 63.200 0.036 0.000 0.828 219 S HN 0.237 nan 8.310 nan 0.000 0.497 220 S N 3.368 119.033 115.700 -0.058 0.000 2.600 220 S HA 0.558 5.593 4.470 0.941 0.000 0.300 220 S C -0.261 174.271 174.600 -0.114 0.000 1.087 220 S CA -0.885 57.271 58.200 -0.073 0.000 0.965 220 S CB 0.661 63.823 63.200 -0.063 0.000 1.089 220 S HN 0.721 nan 8.310 nan 0.000 0.496 221 I N 3.989 124.487 120.570 -0.120 0.000 2.742 221 I HA 0.115 4.849 4.170 0.941 0.000 0.287 221 I C -2.003 174.042 176.117 -0.119 0.000 1.186 221 I CA -1.176 60.033 61.300 -0.151 0.000 1.417 221 I CB 0.060 37.981 38.000 -0.131 0.000 1.377 221 I HN 0.407 nan 8.210 nan 0.000 0.556 222 P HA 0.041 nan 4.420 nan 0.000 0.271 222 P C -0.243 177.017 177.300 -0.067 0.000 1.218 222 P CA -0.332 62.716 63.100 -0.086 0.000 0.780 222 P CB 0.658 32.311 31.700 -0.079 0.000 0.901 223 S N 1.607 117.278 115.700 -0.048 0.000 2.546 223 S HA 0.312 5.347 4.470 0.941 0.000 0.290 223 S C 1.299 175.878 174.600 -0.035 0.000 1.290 223 S CA 1.081 59.257 58.200 -0.040 0.000 1.069 223 S CB -1.246 61.936 63.200 -0.031 0.000 0.846 223 S HN 0.899 nan 8.310 nan 0.000 0.495 224 G N 3.132 111.910 108.800 -0.037 0.000 2.198 224 G HA2 -0.240 4.284 3.960 0.941 0.000 0.257 224 G HA3 -0.240 4.284 3.960 0.941 0.000 0.257 224 G C 0.347 175.229 174.900 -0.029 0.000 1.042 224 G CA 0.453 45.534 45.100 -0.031 0.000 0.791 224 G HN 1.390 nan 8.290 nan 0.000 0.502 225 S N -0.826 114.848 115.700 -0.044 0.000 2.574 225 S HA 0.449 5.483 4.470 0.941 0.000 0.242 225 S C 1.156 175.723 174.600 -0.054 0.000 0.982 225 S CA 0.735 58.909 58.200 -0.044 0.000 0.977 225 S CB 0.292 63.448 63.200 -0.073 0.000 0.814 225 S HN 1.442 nan 8.310 nan 0.000 0.464 226 T N -0.949 113.575 114.554 -0.050 0.000 2.652 226 T HA 0.566 5.481 4.350 0.941 0.000 0.319 226 T C 1.394 176.073 174.700 -0.035 0.000 1.029 226 T CA 0.179 62.249 62.100 -0.050 0.000 0.990 226 T CB -0.464 68.373 68.868 -0.051 0.000 1.098 226 T HN 1.245 nan 8.240 nan 0.000 0.520 227 G N 1.578 110.355 108.800 -0.039 0.000 2.611 227 G HA2 -0.404 4.120 3.960 0.941 0.000 0.301 227 G HA3 -0.404 4.120 3.960 0.941 0.000 0.301 227 G C 0.875 175.780 174.900 0.008 0.000 1.233 227 G CA 1.063 46.144 45.100 -0.032 0.000 0.993 227 G HN 1.257 nan 8.290 nan 0.000 0.553 228 R N 0.770 121.290 120.500 0.034 0.000 2.285 228 R HA 0.149 5.054 4.340 0.941 0.000 0.213 228 R C 2.202 178.550 176.300 0.080 0.000 1.068 228 R CA 1.718 57.867 56.100 0.083 0.000 1.004 228 R CB -0.341 30.022 30.300 0.105 0.000 0.873 228 R HN 0.523 nan 8.270 nan 0.000 0.467 229 L N 0.968 122.227 121.223 0.060 0.000 2.591 229 L HA 0.175 5.080 4.340 0.941 0.000 0.228 229 L C 0.786 177.693 176.870 0.063 0.000 1.133 229 L CA 0.052 54.950 54.840 0.096 0.000 0.880 229 L CB -0.216 41.890 42.059 0.079 0.000 1.033 229 L HN 0.193 nan 8.230 nan 0.000 0.450 230 L N 0.301 121.528 121.223 0.007 0.000 4.429 230 L HA -0.303 4.601 4.340 0.941 0.000 0.422 230 L C 1.177 177.953 176.870 -0.157 0.000 1.149 230 L CA 0.376 55.186 54.840 -0.050 0.000 0.972 230 L CB -2.325 39.725 42.059 -0.016 0.000 2.059 230 L HN 0.542 nan 8.230 nan 0.000 0.870 231 G N -1.899 106.804 108.800 -0.163 0.000 2.162 231 G HA2 -0.334 4.191 3.960 0.941 0.000 0.260 231 G HA3 -0.334 4.191 3.960 0.941 0.000 0.260 231 G C 0.482 175.142 174.900 -0.400 0.000 0.976 231 G CA 0.410 45.362 45.100 -0.247 0.000 0.655 231 G HN 0.220 nan 8.290 nan 0.000 0.533 232 L N -1.431 119.536 121.223 -0.427 0.000 2.269 232 L HA 0.572 5.477 4.340 0.941 0.000 0.200 232 L C 0.917 177.264 176.870 -0.872 0.000 1.069 232 L CA 0.907 55.269 54.840 -0.798 0.000 0.804 232 L CB -0.458 41.041 42.059 -0.933 0.000 0.987 232 L HN 0.201 nan 8.230 nan 0.000 0.468 233 F N -0.126 119.743 119.950 -0.134 0.000 2.546 233 F HA 0.423 5.517 4.527 0.945 0.000 0.320 233 F C -1.400 174.356 175.800 -0.073 0.000 1.076 233 F CA -1.858 56.090 58.000 -0.088 0.000 0.928 233 F CB 0.840 39.802 39.000 -0.064 0.000 1.189 233 F HN -0.189 nan 8.300 nan 0.000 0.465 234 P HA 0.006 nan 4.420 nan 0.000 0.231 234 P C -0.765 176.567 177.300 0.052 0.000 1.168 234 P CA 1.069 64.198 63.100 0.049 0.000 0.779 234 P CB 0.231 31.952 31.700 0.035 0.000 0.844 235 D N -2.700 117.749 120.400 0.081 0.000 2.692 235 D HA 0.384 5.589 4.640 0.941 0.000 0.290 235 D C -0.304 176.001 176.300 0.008 0.000 1.281 235 D CA -0.861 53.160 54.000 0.035 0.000 0.804 235 D CB -0.035 40.774 40.800 0.015 0.000 1.331 235 D HN -0.188 nan 8.370 nan 0.000 0.432 236 A N -0.086 122.720 122.820 -0.024 0.000 2.307 236 A HA 0.193 5.078 4.320 0.941 0.000 0.218 236 A C 0.401 177.925 177.584 -0.101 0.000 1.228 236 A CA -0.260 51.740 52.037 -0.063 0.000 0.857 236 A CB -0.897 18.082 19.000 -0.035 0.000 0.897 236 A HN 0.431 nan 8.150 nan 0.000 0.495 237 N N 0.000 118.646 118.700 -0.091 0.000 1.763 237 N HA 0.000 5.305 4.740 0.941 0.000 0.220 237 N CA 0.000 52.996 53.050 -0.089 0.000 0.885 237 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667