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 2ef6_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP NYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNSX XXTNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FDATFTFLIK DATA SEQUENCE SPDSHPADGI 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 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 D N 1.275 121.671 120.400 -0.007 0.000 2.368 2 D HA 0.446 5.084 4.640 -0.004 0.000 0.240 2 D C 0.200 176.509 176.300 0.015 0.000 1.169 2 D CA 0.835 54.827 54.000 -0.014 0.000 0.906 2 D CB 0.700 41.459 40.800 -0.069 0.000 1.187 2 D HN 0.418 nan 8.370 nan 0.000 0.435 3 T N 1.705 116.278 114.554 0.031 0.000 2.767 3 T HA 0.451 4.799 4.350 -0.004 0.000 0.284 3 T C 0.044 174.771 174.700 0.044 0.000 0.973 3 T CA -0.595 61.541 62.100 0.061 0.000 0.996 3 T CB 0.704 69.621 68.868 0.082 0.000 0.927 3 T HN 0.103 nan 8.240 nan 0.000 0.456 4 I N 3.592 124.201 120.570 0.065 0.000 2.465 4 I HA 0.482 4.649 4.170 -0.004 0.000 0.291 4 I C -0.427 175.760 176.117 0.117 0.000 1.014 4 I CA -0.895 60.417 61.300 0.020 0.000 1.093 4 I CB 1.952 39.802 38.000 -0.250 0.000 1.267 4 I HN 0.332 nan 8.210 nan 0.000 0.431 5 V N 4.996 124.964 119.914 0.091 0.000 2.540 5 V HA 0.908 5.026 4.120 -0.004 0.000 0.302 5 V C -0.077 176.090 176.094 0.121 0.000 1.035 5 V CA -0.410 61.967 62.300 0.128 0.000 0.873 5 V CB 1.881 33.772 31.823 0.113 0.000 0.992 5 V HN 0.936 nan 8.190 nan 0.000 0.428 6 A N 3.938 126.868 122.820 0.182 0.000 2.604 6 A HA 0.842 5.159 4.320 -0.004 0.000 0.295 6 A C -1.559 176.171 177.584 0.244 0.000 1.067 6 A CA -0.514 51.634 52.037 0.185 0.000 0.683 6 A CB 2.087 21.169 19.000 0.135 0.000 1.281 6 A HN 0.613 nan 8.150 nan 0.000 0.407 7 V N 2.505 122.601 119.914 0.304 0.000 2.313 7 V HA 0.360 4.478 4.120 -0.004 0.000 0.278 7 V C -0.076 176.131 176.094 0.189 0.000 1.017 7 V CA -0.336 62.122 62.300 0.263 0.000 0.823 7 V CB 0.912 32.937 31.823 0.337 0.000 1.010 7 V HN 0.943 nan 8.190 nan 0.000 0.443 8 E N 5.367 125.631 120.200 0.107 0.000 2.249 8 E HA 0.573 4.920 4.350 -0.004 0.000 0.280 8 E C -1.293 175.257 176.600 -0.085 0.000 1.016 8 E CA -0.935 55.485 56.400 0.033 0.000 0.830 8 E CB 1.495 31.226 29.700 0.051 0.000 1.081 8 E HN 0.322 nan 8.360 nan 0.000 0.395 9 L N 3.397 124.521 121.223 -0.164 0.000 2.314 9 L HA 0.221 4.558 4.340 -0.004 0.000 0.275 9 L C -0.420 176.443 176.870 -0.011 0.000 1.068 9 L CA -0.213 54.403 54.840 -0.373 0.000 0.894 9 L CB 0.387 42.013 42.059 -0.723 0.000 1.275 9 L HN 0.622 nan 8.230 nan 0.000 0.432 10 D N 1.167 121.543 120.400 -0.041 0.000 2.396 10 D HA 0.133 4.771 4.640 -0.004 0.000 0.225 10 D C 1.167 177.507 176.300 0.066 0.000 1.121 10 D CA -0.008 53.934 54.000 -0.097 0.000 0.853 10 D CB 1.329 41.828 40.800 -0.501 0.000 1.043 10 D HN 0.592 nan 8.370 nan 0.000 0.500 11 T N 1.112 115.787 114.554 0.202 0.000 3.081 11 T HA -0.000 4.347 4.350 -0.004 0.000 0.255 11 T C 0.580 175.378 174.700 0.163 0.000 1.113 11 T CA 0.245 62.457 62.100 0.187 0.000 1.082 11 T CB -0.096 68.883 68.868 0.186 0.000 0.939 11 T HN 0.345 nan 8.240 nan 0.000 0.506 12 Y N 2.452 122.781 120.300 0.049 0.000 2.326 12 Y HA 0.501 5.048 4.550 -0.004 0.000 0.329 12 Y C -3.125 172.817 175.900 0.070 0.000 0.973 12 Y CA -3.169 54.947 58.100 0.027 0.000 1.162 12 Y CB 2.107 40.591 38.460 0.040 0.000 1.147 12 Y HN -0.068 nan 8.280 nan 0.000 0.456 13 P HA 0.237 nan 4.420 nan 0.000 0.284 13 P C -1.364 175.696 177.300 -0.399 0.000 1.343 13 P CA -0.101 62.790 63.100 -0.348 0.000 0.826 13 P CB 0.284 31.753 31.700 -0.385 0.000 0.956 14 N N 1.210 119.859 118.700 -0.084 0.000 3.105 14 N HA 0.066 4.804 4.740 -0.004 0.000 0.256 14 N C 1.143 176.620 175.510 -0.056 0.000 1.174 14 N CA -0.219 52.841 53.050 0.017 0.000 1.030 14 N CB 0.074 38.647 38.487 0.143 0.000 1.305 14 N HN 0.327 nan 8.380 nan 0.000 0.509 15 T N -2.884 111.601 114.554 -0.115 0.000 2.977 15 T HA -0.122 4.225 4.350 -0.004 0.000 0.271 15 T C 0.991 175.645 174.700 -0.076 0.000 1.105 15 T CA 0.883 62.907 62.100 -0.126 0.000 1.116 15 T CB 0.031 68.814 68.868 -0.142 0.000 0.878 15 T HN 0.161 nan 8.240 nan 0.000 0.509 16 D N 1.954 122.330 120.400 -0.039 0.000 2.269 16 D HA 0.054 4.692 4.640 -0.004 0.000 0.208 16 D C 1.566 177.849 176.300 -0.028 0.000 0.963 16 D CA 0.718 54.704 54.000 -0.023 0.000 0.864 16 D CB -0.156 40.645 40.800 0.002 0.000 0.936 16 D HN 0.762 nan 8.370 nan 0.000 0.505 17 I N -4.525 116.027 120.570 -0.030 0.000 3.856 17 I HA 0.514 4.681 4.170 -0.004 0.000 0.330 17 I C 1.075 177.154 176.117 -0.065 0.000 1.546 17 I CA -0.217 61.058 61.300 -0.040 0.000 1.132 17 I CB 0.619 38.604 38.000 -0.025 0.000 1.157 17 I HN -0.053 nan 8.210 nan 0.000 0.440 18 G N 0.442 109.192 108.800 -0.083 0.000 2.175 18 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.244 18 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.244 18 G C -0.185 174.619 174.900 -0.160 0.000 0.982 18 G CA 0.058 45.092 45.100 -0.110 0.000 0.641 18 G HN 0.481 nan 8.290 nan 0.000 0.527 19 D N 2.301 122.602 120.400 -0.166 0.000 2.449 19 D HA 0.357 4.994 4.640 -0.004 0.000 0.236 19 D C -1.153 174.860 176.300 -0.479 0.000 1.149 19 D CA -0.436 53.374 54.000 -0.316 0.000 0.878 19 D CB 0.826 41.514 40.800 -0.186 0.000 1.198 19 D HN 0.277 nan 8.370 nan 0.000 0.446 20 P HA -0.029 nan 4.420 nan 0.000 0.272 20 P C 0.135 176.879 177.300 -0.927 0.000 1.254 20 P CA -0.335 62.230 63.100 -0.891 0.000 0.795 20 P CB 0.594 31.508 31.700 -1.310 0.000 1.022 21 N N 0.280 118.465 118.700 -0.858 0.000 2.843 21 N HA 0.046 4.783 4.740 -0.004 0.000 0.284 21 N C -0.999 174.354 175.510 -0.262 0.000 1.274 21 N CA -0.118 52.676 53.050 -0.426 0.000 1.045 21 N CB -0.509 37.866 38.487 -0.187 0.000 1.370 21 N HN 0.333 nan 8.380 nan 0.000 0.525 22 Y N -3.586 116.662 120.300 -0.088 0.000 2.687 22 Y HA 0.476 5.024 4.550 -0.004 0.000 0.338 22 Y C -3.090 172.895 175.900 0.140 0.000 1.189 22 Y CA -2.531 55.553 58.100 -0.026 0.000 1.097 22 Y CB -0.184 38.276 38.460 0.000 0.000 1.342 22 Y HN -0.075 nan 8.280 nan 0.000 0.461 23 P HA 0.159 nan 4.420 nan 0.000 0.265 23 P C -0.863 176.820 177.300 0.638 0.000 1.187 23 P CA 0.890 64.202 63.100 0.353 0.000 0.766 23 P CB 0.201 31.933 31.700 0.054 0.000 0.820 24 H N 1.059 120.439 119.070 0.516 0.000 3.064 24 H HA 0.460 5.014 4.556 -0.004 0.000 0.352 24 H C -0.650 174.907 175.328 0.382 0.000 1.260 24 H CA -1.155 55.187 56.048 0.491 0.000 1.160 24 H CB 0.377 30.347 29.762 0.346 0.000 1.879 24 H HN 0.310 nan 8.280 nan 0.000 0.544 25 I N -0.235 120.483 120.570 0.248 0.000 2.499 25 I HA 0.852 5.020 4.170 -0.004 0.000 0.296 25 I C 0.063 176.260 176.117 0.133 0.000 0.992 25 I CA -0.631 60.675 61.300 0.010 0.000 1.297 25 I CB 1.801 39.706 38.000 -0.158 0.000 1.410 25 I HN 0.755 nan 8.210 nan 0.000 0.507 26 G N 5.585 114.439 108.800 0.090 0.000 2.718 26 G HA2 0.599 4.557 3.960 -0.004 0.000 0.295 26 G HA3 0.599 4.557 3.960 -0.004 0.000 0.295 26 G C -1.283 173.674 174.900 0.096 0.000 1.421 26 G CA -0.619 44.559 45.100 0.129 0.000 0.902 26 G HN 0.459 nan 8.290 nan 0.000 0.501 27 I N 1.878 122.487 120.570 0.065 0.000 2.330 27 I HA 0.305 4.472 4.170 -0.004 0.000 0.289 27 I C -1.002 175.113 176.117 -0.003 0.000 1.001 27 I CA -0.866 60.476 61.300 0.070 0.000 1.193 27 I CB 1.428 39.479 38.000 0.086 0.000 1.345 27 I HN 0.291 nan 8.210 nan 0.000 0.461 28 D N 7.437 127.885 120.400 0.081 0.000 2.373 28 D HA 0.375 5.012 4.640 -0.004 0.000 0.227 28 D C 0.048 176.422 176.300 0.123 0.000 1.091 28 D CA -0.169 53.883 54.000 0.086 0.000 0.840 28 D CB 1.973 42.915 40.800 0.237 0.000 1.060 28 D HN 0.165 nan 8.370 nan 0.000 0.502 29 I N 2.555 123.144 120.570 0.032 0.000 2.388 29 I HA 0.125 4.292 4.170 -0.004 0.000 0.281 29 I C 0.752 176.920 176.117 0.085 0.000 1.046 29 I CA -0.407 60.944 61.300 0.085 0.000 1.187 29 I CB 0.592 38.646 38.000 0.089 0.000 1.351 29 I HN 0.436 nan 8.210 nan 0.000 0.472 30 K N 1.551 122.061 120.400 0.184 0.000 3.274 30 K HA -0.197 4.121 4.320 -0.004 0.000 0.300 30 K C 0.187 176.838 176.600 0.085 0.000 1.230 30 K CA 1.046 57.453 56.287 0.200 0.000 0.884 30 K CB -0.780 31.788 32.500 0.112 0.000 1.242 30 K HN 0.607 nan 8.250 nan 0.000 0.467 31 S N -0.890 114.720 115.700 -0.150 0.000 2.535 31 S HA 0.315 4.783 4.470 -0.004 0.000 0.272 31 S C 0.247 174.181 174.600 -1.110 0.000 1.149 31 S CA -0.444 57.394 58.200 -0.603 0.000 0.888 31 S CB 2.181 65.207 63.200 -0.291 0.000 1.110 31 S HN 0.052 nan 8.310 nan 0.000 0.463 32 V N 4.156 123.146 119.914 -1.540 0.000 3.078 32 V HA 0.163 4.281 4.120 -0.004 0.000 0.265 32 V C 0.921 176.807 176.094 -0.348 0.000 1.122 32 V CA 1.361 63.116 62.300 -0.909 0.000 1.141 32 V CB -0.517 31.000 31.823 -0.511 0.000 0.735 32 V HN 0.680 nan 8.190 nan 0.000 0.498 33 R N 1.146 121.452 120.500 -0.324 0.000 2.296 33 R HA 0.286 4.624 4.340 -0.004 0.000 0.327 33 R C 0.431 176.634 176.300 -0.162 0.000 1.137 33 R CA -0.102 55.888 56.100 -0.183 0.000 1.020 33 R CB 0.707 30.910 30.300 -0.161 0.000 1.110 33 R HN 0.303 nan 8.270 nan 0.000 0.499 34 S N 2.538 118.173 115.700 -0.107 0.000 2.558 34 S HA -0.032 4.436 4.470 -0.004 0.000 0.291 34 S C 1.242 175.746 174.600 -0.160 0.000 1.306 34 S CA -0.021 58.122 58.200 -0.096 0.000 1.056 34 S CB 0.641 63.837 63.200 -0.008 0.000 0.836 34 S HN 0.448 nan 8.310 nan 0.000 0.504 35 K N 1.581 121.809 120.400 -0.286 0.000 2.186 35 K HA 0.149 4.467 4.320 -0.004 0.000 0.202 35 K C 0.141 176.566 176.600 -0.291 0.000 1.052 35 K CA 1.055 57.077 56.287 -0.442 0.000 0.965 35 K CB 0.116 31.927 32.500 -1.148 0.000 0.746 35 K HN 0.441 nan 8.250 nan 0.000 0.457 36 K N 0.833 121.120 120.400 -0.189 0.000 2.523 36 K HA 0.242 4.559 4.320 -0.004 0.000 0.257 36 K C -0.492 176.133 176.600 0.043 0.000 0.932 36 K CA -0.310 55.970 56.287 -0.012 0.000 0.812 36 K CB 2.503 35.057 32.500 0.090 0.000 1.326 36 K HN 0.104 nan 8.250 nan 0.000 0.433 37 T N -1.975 112.631 114.554 0.086 0.000 2.901 37 T HA 0.875 5.222 4.350 -0.004 0.000 0.293 37 T C -0.921 173.893 174.700 0.190 0.000 1.084 37 T CA -0.901 61.295 62.100 0.161 0.000 1.008 37 T CB 2.165 71.131 68.868 0.164 0.000 1.170 37 T HN 0.563 nan 8.240 nan 0.000 0.509 38 A N 1.245 124.215 122.820 0.250 0.000 2.449 38 A HA 0.738 5.055 4.320 -0.004 0.000 0.302 38 A C -0.305 177.487 177.584 0.346 0.000 1.048 38 A CA -1.052 51.127 52.037 0.237 0.000 0.708 38 A CB 1.459 20.556 19.000 0.161 0.000 1.274 38 A HN 1.083 nan 8.150 nan 0.000 0.410 39 K N 0.939 121.465 120.400 0.210 0.000 2.484 39 K HA 0.151 4.468 4.320 -0.004 0.000 0.280 39 K C -1.125 175.639 176.600 0.273 0.000 1.013 39 K CA 0.329 56.661 56.287 0.074 0.000 1.029 39 K CB 0.359 32.526 32.500 -0.555 0.000 0.902 39 K HN 0.647 nan 8.250 nan 0.000 0.481 40 W N 6.179 127.569 121.300 0.149 0.000 2.554 40 W HA 0.231 4.889 4.660 -0.004 0.000 0.324 40 W C -1.204 175.401 176.519 0.144 0.000 1.018 40 W CA -1.184 56.250 57.345 0.148 0.000 1.243 40 W CB 0.658 30.216 29.460 0.164 0.000 1.345 40 W HN 0.630 nan 8.180 nan 0.000 0.441 41 N N 7.604 126.242 118.700 -0.104 0.000 2.448 41 N HA 0.046 4.784 4.740 -0.004 0.000 0.250 41 N C -0.032 175.104 175.510 -0.622 0.000 1.136 41 N CA -0.257 52.623 53.050 -0.283 0.000 0.953 41 N CB 0.373 38.807 38.487 -0.089 0.000 1.251 41 N HN 0.469 nan 8.380 nan 0.000 0.502 42 M N 3.076 122.064 119.600 -1.021 0.000 2.217 42 M HA 0.029 4.506 4.480 -0.004 0.000 0.352 42 M C -0.639 175.394 176.300 -0.446 0.000 1.376 42 M CA 0.497 55.247 55.300 -0.916 0.000 1.107 42 M CB 0.477 32.455 32.600 -1.038 0.000 1.723 42 M HN 0.526 nan 8.290 nan 0.000 0.461 43 Q N 4.470 123.935 119.800 -0.559 0.000 2.430 43 Q HA 0.229 4.566 4.340 -0.004 0.000 0.245 43 Q C -0.206 175.605 176.000 -0.315 0.000 1.021 43 Q CA -0.299 55.116 55.803 -0.646 0.000 0.867 43 Q CB 0.645 28.654 28.738 -1.215 0.000 1.210 43 Q HN 0.627 nan 8.270 nan 0.000 0.487 44 N N 1.400 120.004 118.700 -0.160 0.000 2.411 44 N HA -0.083 4.654 4.740 -0.004 0.000 0.261 44 N C 0.773 176.271 175.510 -0.021 0.000 1.248 44 N CA 1.308 54.331 53.050 -0.044 0.000 0.885 44 N CB 0.409 38.871 38.487 -0.040 0.000 1.062 44 N HN 0.919 nan 8.380 nan 0.000 0.471 45 G N 2.368 111.194 108.800 0.044 0.000 2.189 45 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.267 45 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.267 45 G C -0.106 174.825 174.900 0.052 0.000 0.975 45 G CA 0.367 45.497 45.100 0.050 0.000 0.644 45 G HN 0.593 nan 8.290 nan 0.000 0.537 46 K N 0.085 120.516 120.400 0.051 0.000 2.098 46 K HA 0.600 4.918 4.320 -0.004 0.000 0.258 46 K C 0.373 177.096 176.600 0.205 0.000 0.973 46 K CA -0.779 55.558 56.287 0.084 0.000 0.898 46 K CB 2.083 34.549 32.500 -0.056 0.000 1.057 46 K HN 0.067 nan 8.250 nan 0.000 0.447 47 V N 1.878 121.871 119.914 0.132 0.000 2.427 47 V HA 0.260 4.378 4.120 -0.004 0.000 0.268 47 V C 0.856 176.842 176.094 -0.180 0.000 1.046 47 V CA -0.344 61.941 62.300 -0.025 0.000 0.970 47 V CB 0.687 32.497 31.823 -0.021 0.000 1.001 47 V HN 0.850 nan 8.190 nan 0.000 0.476 48 G N 3.409 111.694 108.800 -0.858 0.000 2.509 48 G HA2 0.685 4.643 3.960 -0.004 0.000 0.328 48 G HA3 0.685 4.643 3.960 -0.004 0.000 0.328 48 G C -0.648 173.577 174.900 -1.124 0.000 1.194 48 G CA -0.467 43.755 45.100 -1.464 0.000 0.967 48 G HN 0.569 nan 8.290 nan 0.000 0.488 49 T N -0.035 114.139 114.554 -0.633 0.000 2.879 49 T HA 0.644 4.992 4.350 -0.004 0.000 0.290 49 T C -0.297 174.191 174.700 -0.352 0.000 0.993 49 T CA -0.152 61.709 62.100 -0.399 0.000 0.975 49 T CB 1.646 70.322 68.868 -0.319 0.000 0.981 49 T HN 0.916 nan 8.240 nan 0.000 0.439 50 A N 3.196 125.675 122.820 -0.568 0.000 2.318 50 A HA 0.730 5.048 4.320 -0.004 0.000 0.324 50 A C -0.751 176.503 177.584 -0.550 0.000 1.170 50 A CA -0.716 50.941 52.037 -0.632 0.000 0.810 50 A CB 0.686 18.996 19.000 -1.150 0.000 1.198 50 A HN 0.901 nan 8.150 nan 0.000 0.484 51 H N 1.887 120.838 119.070 -0.199 0.000 2.529 51 H HA 0.526 5.080 4.556 -0.004 0.000 0.348 51 H C -1.347 173.936 175.328 -0.075 0.000 1.079 51 H CA -0.242 55.738 56.048 -0.112 0.000 1.198 51 H CB 1.749 31.461 29.762 -0.082 0.000 1.521 51 H HN 0.509 nan 8.280 nan 0.000 0.514 52 I N 4.604 125.218 120.570 0.073 0.000 2.465 52 I HA 0.189 4.357 4.170 -0.004 0.000 0.291 52 I C -0.343 175.807 176.117 0.055 0.000 1.014 52 I CA -0.541 60.810 61.300 0.086 0.000 1.093 52 I CB 2.149 40.219 38.000 0.117 0.000 1.267 52 I HN 0.410 nan 8.210 nan 0.000 0.431 53 I N 7.046 127.624 120.570 0.014 0.000 2.533 53 I HA 0.462 4.629 4.170 -0.004 0.000 0.290 53 I C -2.226 173.790 176.117 -0.168 0.000 1.056 53 I CA -0.803 60.436 61.300 -0.101 0.000 1.057 53 I CB 1.718 39.654 38.000 -0.107 0.000 1.240 53 I HN 0.623 nan 8.210 nan 0.000 0.423 54 Y N 7.798 127.713 120.300 -0.642 0.000 2.364 54 Y HA 0.545 5.093 4.550 -0.004 0.000 0.340 54 Y C -0.894 174.740 175.900 -0.444 0.000 0.975 54 Y CA -0.599 57.119 58.100 -0.637 0.000 1.089 54 Y CB 1.187 39.004 38.460 -1.073 0.000 1.192 54 Y HN 0.708 nan 8.280 nan 0.000 0.454 55 N N 3.455 121.606 118.700 -0.914 0.000 2.621 55 N HA 0.081 4.819 4.740 -0.004 0.000 0.237 55 N C 0.392 175.306 175.510 -0.994 0.000 0.997 55 N CA 0.269 52.915 53.050 -0.673 0.000 0.918 55 N CB 1.419 39.660 38.487 -0.410 0.000 1.122 55 N HN 0.710 nan 8.380 nan 0.000 0.510 56 S N 2.496 117.750 115.700 -0.744 0.000 2.419 56 S HA -0.102 4.365 4.470 -0.004 0.000 0.235 56 S C 1.311 175.772 174.600 -0.233 0.000 1.019 56 S CA 1.469 59.431 58.200 -0.396 0.000 0.982 56 S CB -0.047 63.137 63.200 -0.028 0.000 0.789 56 S HN 0.308 nan 8.310 nan 0.000 0.490 57 V N 1.034 120.814 119.914 -0.222 0.000 2.379 57 V HA 0.156 4.274 4.120 -0.004 0.000 0.243 57 V C 2.836 178.835 176.094 -0.158 0.000 1.035 57 V CA 1.535 63.748 62.300 -0.144 0.000 1.035 57 V CB -1.404 30.347 31.823 -0.120 0.000 0.673 57 V HN 0.599 nan 8.190 nan 0.000 0.457 58 G N -0.986 107.690 108.800 -0.208 0.000 2.650 58 G HA2 -0.119 3.839 3.960 -0.004 0.000 0.214 58 G HA3 -0.119 3.839 3.960 -0.004 0.000 0.214 58 G C 0.729 175.515 174.900 -0.190 0.000 1.136 58 G CA 0.038 45.030 45.100 -0.179 0.000 0.789 58 G HN 0.538 nan 8.290 nan 0.000 0.536 59 K N -0.549 119.691 120.400 -0.267 0.000 3.689 59 K HA -0.215 4.102 4.320 -0.004 0.000 0.276 59 K C 0.032 176.568 176.600 -0.108 0.000 0.932 59 K CA 0.548 56.724 56.287 -0.185 0.000 0.758 59 K CB -0.815 31.648 32.500 -0.062 0.000 1.500 59 K HN 0.518 nan 8.250 nan 0.000 0.448 60 R N 1.455 121.835 120.500 -0.199 0.000 2.510 60 R HA 0.320 4.658 4.340 -0.004 0.000 0.287 60 R C -1.756 174.580 176.300 0.060 0.000 1.084 60 R CA -0.904 55.170 56.100 -0.044 0.000 0.934 60 R CB 0.993 31.242 30.300 -0.086 0.000 1.201 60 R HN 0.144 nan 8.270 nan 0.000 0.431 61 L N 3.065 124.439 121.223 0.252 0.000 2.272 61 L HA 0.575 4.912 4.340 -0.004 0.000 0.289 61 L C -1.266 175.717 176.870 0.188 0.000 1.032 61 L CA 0.266 55.287 54.840 0.302 0.000 0.810 61 L CB 1.866 44.156 42.059 0.385 0.000 1.205 61 L HN 0.581 nan 8.230 nan 0.000 0.422 62 S N 3.448 119.219 115.700 0.119 0.000 2.568 62 S HA 0.980 5.448 4.470 -0.004 0.000 0.293 62 S C -0.884 173.770 174.600 0.091 0.000 1.089 62 S CA -0.394 57.858 58.200 0.087 0.000 0.945 62 S CB 1.840 65.056 63.200 0.027 0.000 1.077 62 S HN 0.968 nan 8.310 nan 0.000 0.485 63 A N 1.548 124.415 122.820 0.078 0.000 2.486 63 A HA 0.813 5.131 4.320 -0.004 0.000 0.300 63 A C -1.112 176.486 177.584 0.022 0.000 1.048 63 A CA -0.747 51.324 52.037 0.057 0.000 0.696 63 A CB 1.117 20.159 19.000 0.069 0.000 1.278 63 A HN 0.781 nan 8.150 nan 0.000 0.405 64 V N 0.080 120.001 119.914 0.011 0.000 2.823 64 V HA 0.838 4.956 4.120 -0.004 0.000 0.312 64 V C -0.462 175.595 176.094 -0.061 0.000 1.072 64 V CA -0.866 61.433 62.300 -0.002 0.000 0.937 64 V CB 1.490 33.339 31.823 0.043 0.000 1.013 64 V HN 0.723 nan 8.190 nan 0.000 0.430 65 V N 2.739 122.587 119.914 -0.110 0.000 2.531 65 V HA 0.833 4.951 4.120 -0.004 0.000 0.301 65 V C 0.011 176.082 176.094 -0.038 0.000 1.034 65 V CA -0.078 62.115 62.300 -0.179 0.000 0.865 65 V CB 1.704 33.235 31.823 -0.486 0.000 0.995 65 V HN 1.218 nan 8.190 nan 0.000 0.424 66 S N 3.744 119.390 115.700 -0.089 0.000 2.627 66 S HA 0.873 5.340 4.470 -0.004 0.000 0.283 66 S C -1.541 172.915 174.600 -0.239 0.000 1.127 66 S CA -0.753 57.436 58.200 -0.019 0.000 0.863 66 S CB 2.040 65.266 63.200 0.043 0.000 1.121 66 S HN 0.408 nan 8.310 nan 0.000 0.479 67 Y N 0.110 120.469 120.300 0.097 0.000 2.598 67 Y HA 0.520 5.068 4.550 -0.004 0.000 0.340 67 Y C -1.945 173.973 175.900 0.031 0.000 1.038 67 Y CA -2.152 55.975 58.100 0.044 0.000 1.100 67 Y CB 1.593 40.095 38.460 0.069 0.000 1.281 67 Y HN 0.432 nan 8.280 nan 0.000 0.488 68 P HA -0.125 nan 4.420 nan 0.000 0.222 68 P C 0.612 177.971 177.300 0.098 0.000 1.147 68 P CA 1.733 64.899 63.100 0.111 0.000 0.790 68 P CB 0.022 31.773 31.700 0.086 0.000 0.780 69 N N -1.113 117.653 118.700 0.110 0.000 2.519 69 N HA -0.082 4.655 4.740 -0.004 0.000 0.186 69 N C 1.349 176.906 175.510 0.078 0.000 1.062 69 N CA 0.955 54.049 53.050 0.075 0.000 0.910 69 N CB -0.483 38.033 38.487 0.049 0.000 0.958 69 N HN 0.142 nan 8.380 nan 0.000 0.445 70 G N 0.162 109.024 108.800 0.103 0.000 2.232 70 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.226 70 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.226 70 G C -0.651 174.314 174.900 0.109 0.000 0.996 70 G CA 0.035 45.189 45.100 0.089 0.000 0.626 70 G HN 0.423 nan 8.290 nan 0.000 0.509 71 D N 1.817 122.301 120.400 0.141 0.000 2.434 71 D HA 0.492 5.130 4.640 -0.004 0.000 0.252 71 D C 0.734 177.168 176.300 0.223 0.000 1.185 71 D CA 1.352 55.452 54.000 0.166 0.000 0.886 71 D CB 1.114 42.018 40.800 0.173 0.000 1.148 71 D HN 0.718 nan 8.370 nan 0.000 0.483 72 S N 0.539 116.349 115.700 0.183 0.000 2.595 72 S HA 0.888 5.355 4.470 -0.004 0.000 0.281 72 S C -0.902 173.811 174.600 0.188 0.000 1.117 72 S CA -1.066 57.244 58.200 0.183 0.000 0.873 72 S CB 2.187 65.452 63.200 0.110 0.000 1.108 72 S HN 0.424 nan 8.310 nan 0.000 0.477 73 A N 0.911 123.836 122.820 0.176 0.000 2.401 73 A HA 0.878 5.196 4.320 -0.004 0.000 0.310 73 A C -0.458 177.167 177.584 0.069 0.000 1.075 73 A CA -0.750 51.379 52.037 0.152 0.000 0.746 73 A CB 1.703 20.847 19.000 0.239 0.000 1.277 73 A HN 0.813 nan 8.150 nan 0.000 0.425 74 T N 0.779 115.375 114.554 0.070 0.000 2.886 74 T HA 0.619 4.966 4.350 -0.004 0.000 0.292 74 T C -1.483 173.257 174.700 0.066 0.000 1.012 74 T CA -0.393 61.737 62.100 0.051 0.000 0.982 74 T CB 1.528 70.422 68.868 0.043 0.000 1.018 74 T HN 1.111 nan 8.240 nan 0.000 0.451 75 V N 2.342 122.296 119.914 0.066 0.000 2.851 75 V HA 0.766 4.884 4.120 -0.004 0.000 0.307 75 V C -1.181 174.976 176.094 0.105 0.000 1.129 75 V CA -0.271 62.084 62.300 0.092 0.000 0.932 75 V CB 2.428 34.313 31.823 0.103 0.000 1.024 75 V HN 0.917 nan 8.190 nan 0.000 0.426 76 S N 4.811 120.585 115.700 0.123 0.000 2.536 76 S HA 0.770 5.238 4.470 -0.004 0.000 0.287 76 S C -1.943 172.790 174.600 0.222 0.000 1.101 76 S CA -0.403 57.879 58.200 0.137 0.000 0.950 76 S CB 1.763 65.011 63.200 0.079 0.000 1.056 76 S HN 0.770 nan 8.310 nan 0.000 0.481 77 Y N 1.672 122.018 120.300 0.077 0.000 2.421 77 Y HA 0.401 4.949 4.550 -0.004 0.000 0.339 77 Y C -1.425 174.526 175.900 0.084 0.000 0.996 77 Y CA -1.183 56.963 58.100 0.077 0.000 1.046 77 Y CB 1.109 39.623 38.460 0.089 0.000 1.226 77 Y HN 0.493 nan 8.280 nan 0.000 0.445 78 D N 4.952 125.063 120.400 -0.481 0.000 2.338 78 D HA 0.410 5.048 4.640 -0.004 0.000 0.255 78 D C -1.040 174.904 176.300 -0.592 0.000 1.237 78 D CA 0.702 54.465 54.000 -0.394 0.000 0.883 78 D CB 1.359 42.001 40.800 -0.264 0.000 1.087 78 D HN 0.386 nan 8.370 nan 0.000 0.485 79 V N 2.541 122.314 119.914 -0.235 0.000 3.023 79 V HA 0.203 4.321 4.120 -0.004 0.000 0.294 79 V C -1.831 174.315 176.094 0.086 0.000 1.324 79 V CA -0.859 61.372 62.300 -0.115 0.000 0.979 79 V CB 2.690 34.520 31.823 0.011 0.000 1.093 79 V HN 0.308 nan 8.190 nan 0.000 0.434 80 D N 4.782 125.202 120.400 0.035 0.000 2.412 80 D HA 0.365 5.002 4.640 -0.004 0.000 0.224 80 D C 0.951 177.225 176.300 -0.043 0.000 1.093 80 D CA -0.144 53.884 54.000 0.048 0.000 0.850 80 D CB 1.520 42.302 40.800 -0.030 0.000 1.046 80 D HN 0.556 nan 8.370 nan 0.000 0.507 81 L N 2.554 123.742 121.223 -0.059 0.000 2.291 81 L HA -0.085 4.253 4.340 -0.004 0.000 0.214 81 L C 1.338 177.942 176.870 -0.443 0.000 1.120 81 L CA 0.398 55.099 54.840 -0.232 0.000 0.799 81 L CB -0.004 41.790 42.059 -0.443 0.000 0.925 81 L HN 0.323 nan 8.230 nan 0.000 0.446 82 D N 0.682 120.688 120.400 -0.657 0.000 2.172 82 D HA -0.217 4.420 4.640 -0.004 0.000 0.196 82 D C 1.504 177.201 176.300 -1.006 0.000 0.999 82 D CA 1.416 54.548 54.000 -1.447 0.000 0.856 82 D CB -0.309 39.947 40.800 -0.907 0.000 0.934 82 D HN 0.471 nan 8.370 nan 0.000 0.453 83 N N -1.015 117.413 118.700 -0.452 0.000 2.336 83 N HA 0.038 4.776 4.740 -0.004 0.000 0.189 83 N C 1.047 176.493 175.510 -0.107 0.000 1.113 83 N CA -0.154 52.764 53.050 -0.220 0.000 0.858 83 N CB 1.057 39.471 38.487 -0.122 0.000 0.970 83 N HN 0.010 nan 8.380 nan 0.000 0.471 84 V N 0.084 119.931 119.914 -0.112 0.000 2.950 84 V HA 0.192 4.310 4.120 -0.004 0.000 0.231 84 V C 0.599 176.736 176.094 0.072 0.000 1.205 84 V CA 0.205 62.506 62.300 0.001 0.000 1.239 84 V CB 0.196 32.027 31.823 0.014 0.000 1.050 84 V HN 0.055 nan 8.190 nan 0.000 0.498 85 L N 2.556 123.838 121.223 0.098 0.000 2.421 85 L HA 0.364 4.702 4.340 -0.004 0.000 0.263 85 L C -2.108 175.021 176.870 0.432 0.000 1.122 85 L CA -1.559 53.415 54.840 0.224 0.000 0.804 85 L CB 0.753 42.949 42.059 0.228 0.000 1.150 85 L HN 0.175 nan 8.230 nan 0.000 0.457 86 P HA 0.025 nan 4.420 nan 0.000 0.274 86 P C 0.089 177.570 177.300 0.301 0.000 1.256 86 P CA -0.368 62.943 63.100 0.352 0.000 0.795 86 P CB 0.839 32.660 31.700 0.201 0.000 1.038 87 E N 0.928 121.080 120.200 -0.080 0.000 2.065 87 E HA -0.180 4.168 4.350 -0.004 0.000 0.201 87 E C -0.276 176.102 176.600 -0.370 0.000 1.016 87 E CA 1.412 57.419 56.400 -0.655 0.000 0.818 87 E CB -0.192 29.159 29.700 -0.581 0.000 0.749 87 E HN 0.420 nan 8.360 nan 0.000 0.453 88 W N 0.183 121.420 121.300 -0.104 0.000 2.469 88 W HA 0.437 5.095 4.660 -0.004 0.000 0.320 88 W C -0.565 175.950 176.519 -0.007 0.000 1.086 88 W CA -0.724 56.581 57.345 -0.068 0.000 1.211 88 W CB 1.594 30.966 29.460 -0.147 0.000 1.298 88 W HN -0.035 nan 8.180 nan 0.000 0.525 89 V N 0.359 120.424 119.914 0.252 0.000 3.181 89 V HA 0.666 4.783 4.120 -0.004 0.000 0.308 89 V C -0.759 175.400 176.094 0.108 0.000 1.214 89 V CA -1.847 60.532 62.300 0.130 0.000 1.053 89 V CB 2.100 33.951 31.823 0.048 0.000 1.069 89 V HN 0.558 nan 8.190 nan 0.000 0.441 90 R N 0.623 121.135 120.500 0.021 0.000 2.664 90 R HA 0.823 5.161 4.340 -0.004 0.000 0.286 90 R C -0.897 175.276 176.300 -0.212 0.000 0.967 90 R CA -0.559 55.518 56.100 -0.039 0.000 0.933 90 R CB 2.178 32.458 30.300 -0.034 0.000 1.146 90 R HN 1.013 nan 8.270 nan 0.000 0.468 91 V N -1.095 118.671 119.914 -0.247 0.000 2.581 91 V HA 0.992 5.110 4.120 -0.004 0.000 0.303 91 V C 0.050 175.948 176.094 -0.327 0.000 1.041 91 V CA -0.398 61.629 62.300 -0.455 0.000 0.907 91 V CB 1.602 33.092 31.823 -0.555 0.000 0.994 91 V HN 0.921 nan 8.190 nan 0.000 0.442 92 G N 2.593 110.842 108.800 -0.918 0.000 2.606 92 G HA2 0.623 4.581 3.960 -0.004 0.000 0.300 92 G HA3 0.623 4.581 3.960 -0.004 0.000 0.300 92 G C -1.862 172.455 174.900 -0.971 0.000 1.360 92 G CA -1.058 43.548 45.100 -0.824 0.000 0.783 92 G HN 0.857 nan 8.290 nan 0.000 0.484 93 L N 0.447 121.218 121.223 -0.752 0.000 2.346 93 L HA 0.778 5.115 4.340 -0.004 0.000 0.274 93 L C -0.026 176.766 176.870 -0.131 0.000 1.007 93 L CA -0.867 53.635 54.840 -0.564 0.000 0.818 93 L CB 2.126 43.633 42.059 -0.919 0.000 1.284 93 L HN 0.532 nan 8.230 nan 0.000 0.424 94 S N 1.231 116.867 115.700 -0.107 0.000 2.541 94 S HA 0.913 5.380 4.470 -0.004 0.000 0.280 94 S C -1.195 173.301 174.600 -0.174 0.000 1.112 94 S CA -0.316 57.806 58.200 -0.131 0.000 0.925 94 S CB 1.891 64.936 63.200 -0.259 0.000 1.067 94 S HN 0.746 nan 8.310 nan 0.000 0.479 95 A N 2.150 124.881 122.820 -0.148 0.000 2.556 95 A HA 0.934 5.251 4.320 -0.004 0.000 0.294 95 A C -0.725 176.810 177.584 -0.083 0.000 1.091 95 A CA -0.569 51.405 52.037 -0.106 0.000 0.704 95 A CB 1.607 20.553 19.000 -0.090 0.000 1.300 95 A HN 1.436 nan 8.150 nan 0.000 0.406 96 S N -0.490 115.181 115.700 -0.048 0.000 2.607 96 S HA 0.893 5.361 4.470 -0.004 0.000 0.273 96 S C -0.372 174.221 174.600 -0.012 0.000 1.148 96 S CA 0.031 58.208 58.200 -0.038 0.000 0.833 96 S CB 1.454 64.629 63.200 -0.042 0.000 1.130 96 S HN 1.963 nan 8.310 nan 0.000 0.470 97 T N -1.904 112.640 114.554 -0.018 0.000 2.926 97 T HA 0.921 5.269 4.350 -0.004 0.000 0.289 97 T C 0.443 175.121 174.700 -0.037 0.000 1.054 97 T CA -0.174 61.918 62.100 -0.013 0.000 1.015 97 T CB 1.334 70.199 68.868 -0.005 0.000 1.167 97 T HN 1.210 nan 8.240 nan 0.000 0.526 98 G N -0.206 108.559 108.800 -0.058 0.000 3.324 98 G HA2 0.427 4.385 3.960 -0.004 0.000 0.188 98 G HA3 0.427 4.385 3.960 -0.004 0.000 0.188 98 G C 0.262 175.088 174.900 -0.123 0.000 1.384 98 G CA -0.220 44.828 45.100 -0.086 0.000 0.841 98 G HN 0.671 nan 8.290 nan 0.000 0.758 99 L N -0.306 120.804 121.223 -0.188 0.000 2.156 99 L HA 0.409 4.747 4.340 -0.004 0.000 0.208 99 L C 0.194 176.765 176.870 -0.499 0.000 1.095 99 L CA 0.605 55.256 54.840 -0.315 0.000 0.770 99 L CB -0.597 41.261 42.059 -0.336 0.000 0.914 99 L HN 0.320 nan 8.230 nan 0.000 0.439 100 Y N 0.003 120.201 120.300 -0.170 0.000 2.534 100 Y HA 0.517 5.065 4.550 -0.004 0.000 0.329 100 Y C 0.290 176.140 175.900 -0.083 0.000 1.154 100 Y CA -1.023 57.009 58.100 -0.114 0.000 1.192 100 Y CB 1.018 39.400 38.460 -0.129 0.000 1.275 100 Y HN -0.083 nan 8.280 nan 0.000 0.491 101 K N 0.501 120.994 120.400 0.154 0.000 2.495 101 K HA 0.748 5.066 4.320 -0.004 0.000 0.268 101 K C -1.670 174.988 176.600 0.097 0.000 1.008 101 K CA -0.977 55.360 56.287 0.082 0.000 0.882 101 K CB 3.342 35.865 32.500 0.039 0.000 1.443 101 K HN 0.787 nan 8.250 nan 0.000 0.447 102 E N -0.195 120.052 120.200 0.077 0.000 2.401 102 E HA 0.130 4.478 4.350 -0.004 0.000 0.280 102 E C -1.192 175.452 176.600 0.074 0.000 1.039 102 E CA -0.908 55.544 56.400 0.086 0.000 0.814 102 E CB 1.382 31.150 29.700 0.112 0.000 1.275 102 E HN 0.695 nan 8.360 nan 0.000 0.448 103 T N 0.649 115.252 114.554 0.081 0.000 2.928 103 T HA 0.205 4.552 4.350 -0.004 0.000 0.305 103 T C 0.041 174.803 174.700 0.104 0.000 1.035 103 T CA -0.474 61.673 62.100 0.079 0.000 1.145 103 T CB 0.127 69.047 68.868 0.087 0.000 0.963 103 T HN 0.446 nan 8.240 nan 0.000 0.545 104 N N 2.876 121.619 118.700 0.073 0.000 2.818 104 N HA 0.184 4.922 4.740 -0.004 0.000 0.301 104 N C -0.746 174.798 175.510 0.056 0.000 1.821 104 N CA -0.339 52.755 53.050 0.073 0.000 0.930 104 N CB 1.151 39.647 38.487 0.016 0.000 1.263 104 N HN 0.660 nan 8.380 nan 0.000 0.487 105 T N 1.355 115.978 114.554 0.115 0.000 2.780 105 T HA 0.345 4.692 4.350 -0.004 0.000 0.294 105 T C 0.693 175.481 174.700 0.146 0.000 0.949 105 T CA -0.242 61.911 62.100 0.089 0.000 1.074 105 T CB 1.250 70.183 68.868 0.109 0.000 0.910 105 T HN 0.062 nan 8.240 nan 0.000 0.501 106 I N 4.739 125.331 120.570 0.037 0.000 2.304 106 I HA 0.201 4.368 4.170 -0.004 0.000 0.291 106 I C 0.595 176.820 176.117 0.180 0.000 1.018 106 I CA -0.629 60.729 61.300 0.097 0.000 1.260 106 I CB 1.069 38.990 38.000 -0.131 0.000 1.390 106 I HN 0.563 nan 8.210 nan 0.000 0.475 107 L N 4.686 126.104 121.223 0.326 0.000 2.354 107 L HA 0.105 4.443 4.340 -0.004 0.000 0.212 107 L C 0.837 178.029 176.870 0.536 0.000 1.091 107 L CA 0.700 55.762 54.840 0.371 0.000 0.828 107 L CB -0.242 41.957 42.059 0.235 0.000 0.973 107 L HN 0.771 nan 8.230 nan 0.000 0.461 108 S N -2.892 113.158 115.700 0.582 0.000 2.570 108 S HA 0.580 5.048 4.470 -0.004 0.000 0.270 108 S C -1.974 173.092 174.600 0.777 0.000 1.149 108 S CA -0.757 57.795 58.200 0.588 0.000 0.837 108 S CB 1.885 65.281 63.200 0.327 0.000 1.124 108 S HN 0.097 nan 8.310 nan 0.000 0.465 109 W N 2.306 123.939 121.300 0.554 0.000 3.405 109 W HA 0.671 5.329 4.660 -0.003 0.000 0.329 109 W C -1.256 175.535 176.519 0.452 0.000 1.142 109 W CA -0.306 57.380 57.345 0.568 0.000 1.235 109 W CB 1.537 31.427 29.460 0.717 0.000 1.341 109 W HN 1.209 nan 8.180 nan 0.000 0.481 110 S N 4.670 120.474 115.700 0.173 0.000 2.599 110 S HA 0.903 5.370 4.470 -0.004 0.000 0.294 110 S C -1.558 172.767 174.600 -0.459 0.000 1.094 110 S CA -0.609 57.437 58.200 -0.256 0.000 0.931 110 S CB 2.709 65.859 63.200 -0.084 0.000 1.093 110 S HN 0.710 nan 8.310 nan 0.000 0.488 111 F N 0.366 119.667 119.950 -1.082 0.000 2.628 111 F HA 0.658 5.184 4.527 -0.003 0.000 0.309 111 F C -1.396 174.041 175.800 -0.605 0.000 1.108 111 F CA -0.008 57.451 58.000 -0.901 0.000 0.971 111 F CB 2.031 40.210 39.000 -1.369 0.000 1.279 111 F HN 0.764 nan 8.300 nan 0.000 0.441 112 T N 3.426 117.287 114.554 -1.155 0.000 2.971 112 T HA 0.607 4.954 4.350 -0.004 0.000 0.304 112 T C -1.285 172.866 174.700 -0.916 0.000 1.038 112 T CA -0.806 60.858 62.100 -0.726 0.000 1.007 112 T CB 1.537 70.238 68.868 -0.279 0.000 1.055 112 T HN 0.680 nan 8.240 nan 0.000 0.451 113 S N 2.700 118.092 115.700 -0.514 0.000 2.542 113 S HA 0.821 5.288 4.470 -0.004 0.000 0.293 113 S C -1.262 173.318 174.600 -0.034 0.000 1.089 113 S CA -1.117 57.000 58.200 -0.138 0.000 0.961 113 S CB 1.999 65.277 63.200 0.130 0.000 1.062 113 S HN 0.592 nan 8.310 nan 0.000 0.483 114 K N 1.514 121.922 120.400 0.014 0.000 2.468 114 K HA 0.495 4.813 4.320 -0.004 0.000 0.252 114 K C -1.624 174.985 176.600 0.015 0.000 0.932 114 K CA -0.567 55.720 56.287 -0.000 0.000 0.794 114 K CB 2.199 34.682 32.500 -0.029 0.000 1.241 114 K HN 0.564 nan 8.250 nan 0.000 0.428 115 L N 4.021 125.234 121.223 -0.016 0.000 2.324 115 L HA 0.363 4.701 4.340 -0.004 0.000 0.274 115 L C -0.378 176.471 176.870 -0.035 0.000 1.012 115 L CA -0.715 54.098 54.840 -0.045 0.000 0.859 115 L CB 0.999 42.973 42.059 -0.143 0.000 1.224 115 L HN 0.411 nan 8.230 nan 0.000 0.429 116 K N 1.496 121.884 120.400 -0.020 0.000 2.098 116 K HA 0.499 4.817 4.320 -0.004 0.000 0.261 116 K C -0.043 176.549 176.600 -0.013 0.000 0.987 116 K CA -0.528 55.749 56.287 -0.017 0.000 0.916 116 K CB 2.647 35.137 32.500 -0.017 0.000 1.039 116 K HN 0.366 nan 8.250 nan 0.000 0.455 117 S N 0.529 116.224 115.700 -0.009 0.000 3.152 117 S HA 0.214 4.681 4.470 -0.004 0.000 0.173 117 S C -0.173 174.425 174.600 -0.004 0.000 0.751 117 S CA -0.366 57.833 58.200 -0.002 0.000 0.933 117 S CB 0.329 63.530 63.200 0.002 0.000 0.877 117 S HN 0.610 nan 8.310 nan 0.000 0.766 118 N N 0.554 119.253 118.700 -0.002 0.000 2.381 118 N HA 0.359 5.096 4.740 -0.004 0.000 0.294 118 N C -0.606 174.901 175.510 -0.005 0.000 1.216 118 N CA -0.192 52.855 53.050 -0.004 0.000 0.803 118 N CB 1.609 40.095 38.487 -0.001 0.000 1.372 118 N HN 0.452 nan 8.380 nan 0.000 0.500 124 N N 1.049 119.752 118.700 0.006 0.000 2.430 124 N HA 0.768 5.506 4.740 -0.004 0.000 0.292 124 N C -0.585 174.940 175.510 0.026 0.000 1.051 124 N CA -0.778 52.289 53.050 0.029 0.000 0.917 124 N CB 1.725 40.236 38.487 0.040 0.000 1.164 124 N HN 0.789 nan 8.380 nan 0.000 0.484 125 A N 1.619 124.468 122.820 0.048 0.000 2.556 125 A HA 0.729 5.047 4.320 -0.004 0.000 0.294 125 A C -1.760 175.876 177.584 0.087 0.000 1.091 125 A CA -0.512 51.551 52.037 0.043 0.000 0.704 125 A CB 1.574 20.578 19.000 0.008 0.000 1.300 125 A HN 0.541 nan 8.150 nan 0.000 0.406 126 L N 0.828 122.104 121.223 0.089 0.000 2.431 126 L HA 0.848 5.185 4.340 -0.004 0.000 0.266 126 L C -1.221 175.687 176.870 0.064 0.000 0.978 126 L CA -0.109 54.812 54.840 0.136 0.000 0.822 126 L CB 2.165 44.373 42.059 0.250 0.000 1.310 126 L HN 0.987 nan 8.230 nan 0.000 0.409 127 H N 3.894 122.917 119.070 -0.078 0.000 2.856 127 H HA 0.716 5.270 4.556 -0.003 0.000 0.355 127 H C -1.836 173.366 175.328 -0.209 0.000 1.079 127 H CA -0.625 55.286 56.048 -0.229 0.000 1.240 127 H CB 1.304 30.951 29.762 -0.193 0.000 1.701 127 H HN 0.545 nan 8.280 nan 0.000 0.527 128 F N 2.989 122.344 119.950 -0.991 0.000 2.613 128 F HA 0.676 5.201 4.527 -0.004 0.000 0.314 128 F C -1.500 173.648 175.800 -1.088 0.000 1.075 128 F CA -1.436 55.932 58.000 -1.053 0.000 0.945 128 F CB 1.733 40.042 39.000 -1.151 0.000 1.310 128 F HN 0.575 nan 8.300 nan 0.000 0.467 129 M N 3.109 122.309 119.600 -0.668 0.000 2.271 129 M HA 0.657 5.135 4.480 -0.004 0.000 0.285 129 M C -2.511 173.490 176.300 -0.498 0.000 1.059 129 M CA -0.215 54.814 55.300 -0.451 0.000 0.940 129 M CB 1.687 34.134 32.600 -0.255 0.000 1.636 129 M HN 0.581 nan 8.290 nan 0.000 0.460 130 F N 3.816 123.740 119.950 -0.043 0.000 2.426 130 F HA 0.495 5.020 4.527 -0.003 0.000 0.348 130 F C 0.817 176.487 175.800 -0.216 0.000 1.124 130 F CA -0.609 57.245 58.000 -0.243 0.000 1.008 130 F CB 1.183 39.827 39.000 -0.594 0.000 1.139 130 F HN 0.640 nan 8.300 nan 0.000 0.452 131 N N 1.458 120.131 118.700 -0.045 0.000 2.273 131 N HA 0.080 4.817 4.740 -0.004 0.000 0.192 131 N C -0.342 175.159 175.510 -0.015 0.000 1.132 131 N CA 0.284 53.341 53.050 0.012 0.000 0.887 131 N CB 0.611 39.118 38.487 0.033 0.000 1.048 131 N HN 0.643 nan 8.380 nan 0.000 0.490 132 Q N -0.524 119.198 119.800 -0.130 0.000 2.359 132 Q HA 0.445 4.782 4.340 -0.004 0.000 0.274 132 Q C -1.611 174.255 176.000 -0.223 0.000 1.074 132 Q CA -0.392 55.380 55.803 -0.051 0.000 0.810 132 Q CB 2.097 30.851 28.738 0.026 0.000 1.342 132 Q HN -0.041 nan 8.270 nan 0.000 0.427 133 F N 0.794 120.826 119.950 0.136 0.000 2.411 133 F HA 0.477 5.002 4.527 -0.003 0.000 0.352 133 F C 0.258 176.100 175.800 0.070 0.000 1.123 133 F CA -0.728 57.326 58.000 0.091 0.000 1.044 133 F CB 1.618 40.639 39.000 0.034 0.000 1.135 133 F HN 0.346 nan 8.300 nan 0.000 0.461 134 S N 2.310 118.127 115.700 0.194 0.000 2.603 134 S HA 0.123 4.591 4.470 -0.004 0.000 0.268 134 S C 1.308 175.978 174.600 0.116 0.000 1.317 134 S CA -0.999 57.277 58.200 0.127 0.000 1.012 134 S CB 1.019 64.273 63.200 0.090 0.000 0.926 134 S HN 0.803 nan 8.310 nan 0.000 0.539 135 K N 0.285 120.734 120.400 0.080 0.000 2.152 135 K HA -0.161 4.156 4.320 -0.004 0.000 0.206 135 K C -0.023 176.604 176.600 0.045 0.000 1.048 135 K CA 1.808 58.129 56.287 0.057 0.000 0.933 135 K CB -0.221 32.303 32.500 0.041 0.000 0.721 135 K HN 0.540 nan 8.250 nan 0.000 0.447 136 D N 1.274 121.700 120.400 0.044 0.000 2.460 136 D HA 0.058 4.696 4.640 -0.004 0.000 0.268 136 D C -1.334 174.987 176.300 0.036 0.000 1.153 136 D CA -0.484 53.533 54.000 0.029 0.000 0.929 136 D CB 0.937 41.746 40.800 0.015 0.000 1.015 136 D HN 0.046 nan 8.370 nan 0.000 0.502 137 Q N 2.647 122.477 119.800 0.050 0.000 2.571 137 Q HA 0.223 4.561 4.340 -0.004 0.000 0.222 137 Q C 0.640 176.657 176.000 0.029 0.000 1.167 137 Q CA -0.075 55.772 55.803 0.074 0.000 0.966 137 Q CB 0.674 29.485 28.738 0.120 0.000 1.274 137 Q HN 0.292 nan 8.270 nan 0.000 0.552 138 K N 1.191 121.582 120.400 -0.014 0.000 2.288 138 K HA -0.087 4.230 4.320 -0.004 0.000 0.201 138 K C 0.196 176.661 176.600 -0.225 0.000 1.048 138 K CA 1.211 57.429 56.287 -0.115 0.000 0.956 138 K CB 0.450 32.861 32.500 -0.147 0.000 0.746 138 K HN 0.582 nan 8.250 nan 0.000 0.461 139 D N 0.315 120.642 120.400 -0.122 0.000 2.325 139 D HA 0.010 4.647 4.640 -0.004 0.000 0.234 139 D C 0.021 176.245 176.300 -0.127 0.000 1.122 139 D CA 0.144 54.012 54.000 -0.220 0.000 0.850 139 D CB -0.143 40.575 40.800 -0.137 0.000 0.921 139 D HN 0.036 nan 8.370 nan 0.000 0.513 140 L N 0.674 121.904 121.223 0.013 0.000 2.381 140 L HA 0.424 4.762 4.340 -0.004 0.000 0.274 140 L C -0.133 176.797 176.870 0.099 0.000 0.988 140 L CA -0.990 53.884 54.840 0.056 0.000 0.824 140 L CB 2.525 44.600 42.059 0.026 0.000 1.263 140 L HN -0.160 nan 8.230 nan 0.000 0.410 141 I N 4.860 125.476 120.570 0.077 0.000 2.329 141 I HA 0.165 4.333 4.170 -0.004 0.000 0.295 141 I C -0.077 176.046 176.117 0.011 0.000 1.109 141 I CA -0.194 61.125 61.300 0.032 0.000 1.297 141 I CB 0.256 38.221 38.000 -0.059 0.000 1.433 141 I HN 0.352 nan 8.210 nan 0.000 0.509 142 L N 7.271 128.497 121.223 0.005 0.000 2.331 142 L HA 0.317 4.655 4.340 -0.004 0.000 0.278 142 L C 0.127 176.981 176.870 -0.026 0.000 1.106 142 L CA -0.117 54.710 54.840 -0.021 0.000 0.824 142 L CB 0.420 42.463 42.059 -0.027 0.000 1.142 142 L HN 0.588 nan 8.230 nan 0.000 0.443 143 Q N 1.606 121.384 119.800 -0.037 0.000 2.375 143 Q HA 0.543 4.881 4.340 -0.004 0.000 0.271 143 Q C 0.489 176.457 176.000 -0.054 0.000 1.074 143 Q CA -0.082 55.695 55.803 -0.042 0.000 0.808 143 Q CB 2.485 31.198 28.738 -0.041 0.000 1.327 143 Q HN 0.831 nan 8.270 nan 0.000 0.441 144 G N 2.477 111.245 108.800 -0.052 0.000 2.591 144 G HA2 -0.334 3.624 3.960 -0.004 0.000 0.298 144 G HA3 -0.334 3.624 3.960 -0.004 0.000 0.298 144 G C 0.035 174.905 174.900 -0.050 0.000 1.195 144 G CA 0.483 45.550 45.100 -0.055 0.000 0.989 144 G HN 0.740 nan 8.290 nan 0.000 0.551 145 D N 1.960 122.327 120.400 -0.054 0.000 2.340 145 D HA 0.424 5.061 4.640 -0.004 0.000 0.220 145 D C 1.499 177.765 176.300 -0.056 0.000 1.039 145 D CA 0.887 54.857 54.000 -0.049 0.000 0.866 145 D CB -0.302 40.471 40.800 -0.046 0.000 0.913 145 D HN 0.922 nan 8.370 nan 0.000 0.523 146 A N 1.508 124.287 122.820 -0.068 0.000 2.553 146 A HA 0.261 4.578 4.320 -0.004 0.000 0.258 146 A C 1.060 178.604 177.584 -0.067 0.000 1.069 146 A CA 0.269 52.254 52.037 -0.086 0.000 0.767 146 A CB -0.351 18.591 19.000 -0.096 0.000 0.997 146 A HN 0.201 nan 8.150 nan 0.000 0.512 147 T N 0.398 114.913 114.554 -0.065 0.000 2.923 147 T HA 0.813 5.161 4.350 -0.004 0.000 0.281 147 T C 0.189 174.843 174.700 -0.077 0.000 0.995 147 T CA 0.063 62.129 62.100 -0.056 0.000 0.985 147 T CB 1.511 70.361 68.868 -0.031 0.000 1.114 147 T HN 1.241 nan 8.240 nan 0.000 0.548 148 T N -2.734 111.799 114.554 -0.035 0.000 2.907 148 T HA 0.760 5.107 4.350 -0.004 0.000 0.290 148 T C 0.701 175.431 174.700 0.049 0.000 1.066 148 T CA -0.090 62.010 62.100 -0.000 0.000 1.012 148 T CB 0.942 69.845 68.868 0.058 0.000 1.184 148 T HN 2.108 nan 8.240 nan 0.000 0.522 149 G N 0.139 109.002 108.800 0.105 0.000 2.752 149 G HA2 -0.189 3.768 3.960 -0.004 0.000 0.234 149 G HA3 -0.189 3.768 3.960 -0.004 0.000 0.234 149 G C 0.477 175.419 174.900 0.070 0.000 1.367 149 G CA 0.144 45.304 45.100 0.100 0.000 0.879 149 G HN 1.196 nan 8.290 nan 0.000 0.563 150 T N 0.434 115.025 114.554 0.061 0.000 3.040 150 T HA 0.150 4.497 4.350 -0.004 0.000 0.250 150 T C 1.764 176.507 174.700 0.071 0.000 1.058 150 T CA 1.244 63.382 62.100 0.063 0.000 0.988 150 T CB -0.295 68.600 68.868 0.045 0.000 0.993 150 T HN 0.653 nan 8.240 nan 0.000 0.519 151 D N 0.679 121.124 120.400 0.075 0.000 2.363 151 D HA 0.094 4.731 4.640 -0.004 0.000 0.226 151 D C 1.464 177.831 176.300 0.111 0.000 1.020 151 D CA 0.679 54.727 54.000 0.080 0.000 0.892 151 D CB -0.121 40.723 40.800 0.072 0.000 0.900 151 D HN 0.459 nan 8.370 nan 0.000 0.531 152 G N 0.682 109.563 108.800 0.137 0.000 2.143 152 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.249 152 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.249 152 G C -0.013 175.081 174.900 0.323 0.000 0.981 152 G CA -0.195 45.021 45.100 0.194 0.000 0.665 152 G HN 0.347 nan 8.290 nan 0.000 0.528 153 N N -0.617 118.235 118.700 0.253 0.000 2.362 153 N HA 0.697 5.434 4.740 -0.004 0.000 0.299 153 N C -0.549 174.956 175.510 -0.009 0.000 1.170 153 N CA -0.725 52.459 53.050 0.224 0.000 0.825 153 N CB 1.823 40.384 38.487 0.124 0.000 1.299 153 N HN 0.391 nan 8.380 nan 0.000 0.502 154 L N 0.640 121.622 121.223 -0.402 0.000 2.272 154 L HA 0.424 4.761 4.340 -0.004 0.000 0.289 154 L C -0.460 176.236 176.870 -0.289 0.000 1.032 154 L CA -0.066 54.419 54.840 -0.591 0.000 0.810 154 L CB 0.655 41.915 42.059 -1.331 0.000 1.205 154 L HN 0.289 nan 8.230 nan 0.000 0.422 155 E N 5.883 125.977 120.200 -0.177 0.000 2.055 155 E HA 0.193 4.541 4.350 -0.004 0.000 0.274 155 E C 0.710 177.241 176.600 -0.115 0.000 0.949 155 E CA -0.129 56.211 56.400 -0.100 0.000 0.775 155 E CB 1.586 31.256 29.700 -0.051 0.000 1.097 155 E HN 0.810 nan 8.360 nan 0.000 0.404 156 L N 1.454 122.605 121.223 -0.121 0.000 2.093 156 L HA -0.086 4.251 4.340 -0.004 0.000 0.208 156 L C 1.285 178.102 176.870 -0.088 0.000 1.085 156 L CA 1.147 55.911 54.840 -0.127 0.000 0.755 156 L CB -0.135 41.834 42.059 -0.150 0.000 0.904 156 L HN 0.388 nan 8.230 nan 0.000 0.435 157 T N -2.856 111.662 114.554 -0.060 0.000 2.924 157 T HA 0.409 4.757 4.350 -0.004 0.000 0.291 157 T C 0.015 174.697 174.700 -0.030 0.000 1.045 157 T CA -1.061 61.013 62.100 -0.043 0.000 1.015 157 T CB 1.607 70.456 68.868 -0.032 0.000 1.103 157 T HN -0.078 nan 8.240 nan 0.000 0.496 158 R N 1.172 121.656 120.500 -0.027 0.000 2.504 158 R HA 0.345 4.683 4.340 -0.004 0.000 0.291 158 R C -0.055 176.240 176.300 -0.008 0.000 0.974 158 R CA 0.056 56.145 56.100 -0.018 0.000 1.077 158 R CB -0.162 30.127 30.300 -0.019 0.000 0.926 158 R HN 0.652 nan 8.270 nan 0.000 0.407 159 V N -0.509 119.403 119.914 -0.003 0.000 3.040 159 V HA 0.440 4.558 4.120 -0.004 0.000 0.312 159 V C 0.240 176.338 176.094 0.006 0.000 1.115 159 V CA -1.189 61.115 62.300 0.006 0.000 0.998 159 V CB 2.168 33.999 31.823 0.014 0.000 1.042 159 V HN 0.624 nan 8.190 nan 0.000 0.433 160 S N 1.288 116.993 115.700 0.009 0.000 2.610 160 S HA 0.335 4.803 4.470 -0.004 0.000 0.273 160 S C 1.394 176.001 174.600 0.012 0.000 1.274 160 S CA 0.095 58.300 58.200 0.008 0.000 1.023 160 S CB 1.406 64.611 63.200 0.008 0.000 0.962 160 S HN 1.102 nan 8.310 nan 0.000 0.523 161 S N 3.225 118.931 115.700 0.010 0.000 2.456 161 S HA -0.390 4.077 4.470 -0.004 0.000 0.359 161 S C 1.208 175.817 174.600 0.016 0.000 1.227 161 S CA 2.516 60.724 58.200 0.012 0.000 1.598 161 S CB -1.166 62.040 63.200 0.009 0.000 1.444 161 S HN 1.001 nan 8.310 nan 0.000 0.483 162 N N 1.192 119.901 118.700 0.015 0.000 2.322 162 N HA 0.403 5.141 4.740 -0.004 0.000 0.216 162 N C 0.803 176.326 175.510 0.021 0.000 1.144 162 N CA 0.468 53.529 53.050 0.017 0.000 0.830 162 N CB 0.388 38.884 38.487 0.015 0.000 1.034 162 N HN 0.725 nan 8.380 nan 0.000 0.484 163 G N -0.844 107.969 108.800 0.022 0.000 2.159 163 G HA2 -0.287 3.670 3.960 -0.004 0.000 0.227 163 G HA3 -0.287 3.670 3.960 -0.004 0.000 0.227 163 G C -0.098 174.818 174.900 0.027 0.000 0.986 163 G CA 0.055 45.172 45.100 0.028 0.000 0.651 163 G HN 0.466 nan 8.290 nan 0.000 0.523 164 S N 2.658 118.370 115.700 0.021 0.000 2.416 164 S HA 0.579 5.046 4.470 -0.004 0.000 0.287 164 S C -1.541 173.070 174.600 0.019 0.000 1.139 164 S CA -1.001 57.211 58.200 0.020 0.000 1.058 164 S CB 1.036 64.244 63.200 0.014 0.000 0.967 164 S HN 0.318 nan 8.310 nan 0.000 0.495 165 P HA 0.090 nan 4.420 nan 0.000 0.272 165 P C -0.954 176.353 177.300 0.012 0.000 1.223 165 P CA -0.294 62.819 63.100 0.023 0.000 0.784 165 P CB 0.463 32.186 31.700 0.037 0.000 0.923 166 Q N 1.071 120.873 119.800 0.004 0.000 2.274 166 Q HA 0.542 4.880 4.340 -0.004 0.000 0.260 166 Q C 0.031 176.023 176.000 -0.014 0.000 0.974 166 Q CA -0.878 54.920 55.803 -0.008 0.000 0.876 166 Q CB 1.292 30.023 28.738 -0.013 0.000 1.297 166 Q HN 0.573 nan 8.270 nan 0.000 0.446 167 G N 0.642 109.427 108.800 -0.026 0.000 2.599 167 G HA2 0.244 4.201 3.960 -0.004 0.000 0.264 167 G HA3 0.244 4.201 3.960 -0.004 0.000 0.264 167 G C -0.218 174.656 174.900 -0.043 0.000 1.200 167 G CA 0.001 45.075 45.100 -0.042 0.000 0.896 167 G HN 0.810 nan 8.290 nan 0.000 0.536 168 S N -1.790 113.878 115.700 -0.052 0.000 3.581 168 S HA -0.178 4.290 4.470 -0.004 0.000 0.354 168 S C 0.440 175.014 174.600 -0.042 0.000 1.059 168 S CA 1.051 59.222 58.200 -0.048 0.000 1.060 168 S CB -1.346 61.825 63.200 -0.048 0.000 0.908 168 S HN 1.116 nan 8.310 nan 0.000 0.475 169 S N -0.003 115.673 115.700 -0.039 0.000 2.482 169 S HA 0.796 5.264 4.470 -0.004 0.000 0.303 169 S C -0.661 173.911 174.600 -0.046 0.000 1.091 169 S CA -0.266 57.911 58.200 -0.039 0.000 1.057 169 S CB 2.009 65.190 63.200 -0.032 0.000 1.031 169 S HN 0.730 nan 8.310 nan 0.000 0.485 170 V N 3.944 123.825 119.914 -0.056 0.000 2.733 170 V HA 0.907 5.025 4.120 -0.004 0.000 0.306 170 V C -0.189 175.858 176.094 -0.079 0.000 1.084 170 V CA 0.286 62.543 62.300 -0.072 0.000 0.905 170 V CB 1.461 33.236 31.823 -0.079 0.000 1.010 170 V HN 1.110 nan 8.190 nan 0.000 0.424 171 G N 5.884 114.628 108.800 -0.092 0.000 2.706 171 G HA2 0.808 4.766 3.960 -0.004 0.000 0.297 171 G HA3 0.808 4.766 3.960 -0.004 0.000 0.297 171 G C -1.603 173.231 174.900 -0.109 0.000 1.403 171 G CA -0.873 44.171 45.100 -0.093 0.000 0.954 171 G HN 0.784 nan 8.290 nan 0.000 0.500 172 R N -0.346 120.099 120.500 -0.091 0.000 2.707 172 R HA 0.764 5.101 4.340 -0.004 0.000 0.272 172 R C -1.144 175.122 176.300 -0.057 0.000 1.011 172 R CA -0.968 55.096 56.100 -0.059 0.000 0.893 172 R CB 2.643 32.941 30.300 -0.003 0.000 1.233 172 R HN 0.792 nan 8.270 nan 0.000 0.464 173 A N 2.553 125.322 122.820 -0.086 0.000 2.335 173 A HA 0.670 4.988 4.320 -0.004 0.000 0.304 173 A C -1.253 176.315 177.584 -0.028 0.000 1.118 173 A CA -0.584 51.412 52.037 -0.068 0.000 0.757 173 A CB 0.808 19.731 19.000 -0.128 0.000 1.188 173 A HN 0.416 nan 8.150 nan 0.000 0.460 174 L N 1.611 122.869 121.223 0.058 0.000 2.330 174 L HA 0.585 4.923 4.340 -0.004 0.000 0.271 174 L C -0.186 176.814 176.870 0.216 0.000 1.013 174 L CA -0.434 54.458 54.840 0.087 0.000 0.816 174 L CB 1.301 43.360 42.059 -0.000 0.000 1.287 174 L HN 0.694 nan 8.230 nan 0.000 0.435 175 F N 0.423 120.442 119.950 0.115 0.000 2.484 175 F HA 0.084 4.609 4.527 -0.004 0.000 0.360 175 F C 1.050 176.844 175.800 -0.011 0.000 1.101 175 F CA 0.072 58.027 58.000 -0.075 0.000 1.251 175 F CB 0.531 39.269 39.000 -0.436 0.000 1.132 175 F HN 0.462 nan 8.300 nan 0.000 0.570 176 Y N 4.267 124.064 120.300 -0.838 0.000 2.128 176 Y HA -0.026 4.522 4.550 -0.004 0.000 0.284 176 Y C 1.346 177.037 175.900 -0.348 0.000 1.154 176 Y CA 1.482 59.267 58.100 -0.524 0.000 1.149 176 Y CB -0.499 37.633 38.460 -0.548 0.000 0.976 176 Y HN 0.591 nan 8.280 nan 0.000 0.505 177 A N 1.344 124.015 122.820 -0.247 0.000 2.440 177 A HA 0.295 4.612 4.320 -0.004 0.000 0.251 177 A C -2.383 175.320 177.584 0.200 0.000 1.089 177 A CA -1.327 50.764 52.037 0.090 0.000 0.779 177 A CB -0.529 18.659 19.000 0.312 0.000 1.022 177 A HN 0.190 nan 8.150 nan 0.000 0.492 178 P HA 0.303 nan 4.420 nan 0.000 0.270 178 P C -0.836 176.775 177.300 0.519 0.000 1.223 178 P CA -0.128 63.149 63.100 0.296 0.000 0.785 178 P CB 0.630 32.455 31.700 0.208 0.000 0.923 179 V N 1.646 121.843 119.914 0.471 0.000 2.540 179 V HA 0.209 4.327 4.120 -0.004 0.000 0.302 179 V C -0.066 176.036 176.094 0.012 0.000 1.035 179 V CA -0.511 61.977 62.300 0.313 0.000 0.873 179 V CB 1.234 33.203 31.823 0.244 0.000 0.992 179 V HN 0.581 nan 8.190 nan 0.000 0.428 180 H N 3.745 122.453 119.070 -0.604 0.000 2.969 180 H HA 0.274 4.828 4.556 -0.004 0.000 0.269 180 H C 0.692 175.756 175.328 -0.441 0.000 1.223 180 H CA -0.468 54.882 56.048 -1.165 0.000 1.400 180 H CB 0.964 29.849 29.762 -1.462 0.000 1.500 180 H HN 0.665 nan 8.280 nan 0.000 0.486 181 I N 6.156 126.655 120.570 -0.119 0.000 2.852 181 I HA 0.017 4.185 4.170 -0.004 0.000 0.264 181 I C -0.143 176.103 176.117 0.214 0.000 1.179 181 I CA 0.298 61.654 61.300 0.093 0.000 1.480 181 I CB 0.166 38.243 38.000 0.128 0.000 1.111 181 I HN 0.547 nan 8.210 nan 0.000 0.441 182 W N 0.103 121.356 121.300 -0.078 0.000 3.025 182 W HA 0.609 5.266 4.660 -0.004 0.000 0.343 182 W C -1.255 175.135 176.519 -0.214 0.000 1.246 182 W CA -0.806 56.487 57.345 -0.086 0.000 1.178 182 W CB 0.585 30.064 29.460 0.032 0.000 1.463 182 W HN -0.098 nan 8.180 nan 0.000 0.578 183 E N 0.352 120.482 120.200 -0.118 0.000 2.372 183 E HA 0.239 4.586 4.350 -0.004 0.000 0.279 183 E C -0.252 176.426 176.600 0.131 0.000 0.946 183 E CA -0.294 55.918 56.400 -0.313 0.000 0.769 183 E CB 2.720 32.166 29.700 -0.422 0.000 1.230 183 E HN 0.393 nan 8.360 nan 0.000 0.442 184 S N 1.405 117.186 115.700 0.136 0.000 2.419 184 S HA -0.147 4.321 4.470 -0.004 0.000 0.235 184 S C 1.495 176.201 174.600 0.176 0.000 1.019 184 S CA 2.058 60.445 58.200 0.311 0.000 0.982 184 S CB -0.161 63.187 63.200 0.246 0.000 0.789 184 S HN 0.495 nan 8.310 nan 0.000 0.490 185 S N 0.085 115.841 115.700 0.093 0.000 2.597 185 S HA 0.583 5.051 4.470 -0.004 0.000 0.224 185 S C 0.283 174.908 174.600 0.040 0.000 0.955 185 S CA 0.011 58.247 58.200 0.060 0.000 0.933 185 S CB 0.102 63.326 63.200 0.041 0.000 0.788 185 S HN 0.521 nan 8.310 nan 0.000 0.488 186 A N 1.014 123.865 122.820 0.052 0.000 2.354 186 A HA 0.599 4.916 4.320 -0.004 0.000 0.281 186 A C 1.187 178.799 177.584 0.047 0.000 1.174 186 A CA -0.547 51.510 52.037 0.033 0.000 0.828 186 A CB 0.478 19.495 19.000 0.029 0.000 1.099 186 A HN 0.317 nan 8.150 nan 0.000 0.516 187 V N 3.019 122.946 119.914 0.023 0.000 2.427 187 V HA -0.087 4.030 4.120 -0.004 0.000 0.248 187 V C 0.666 176.765 176.094 0.009 0.000 1.051 187 V CA 1.565 63.873 62.300 0.014 0.000 1.048 187 V CB -0.381 31.443 31.823 0.001 0.000 0.666 187 V HN 0.607 nan 8.190 nan 0.000 0.456 188 V N -0.515 119.404 119.914 0.008 0.000 2.577 188 V HA 0.792 4.910 4.120 -0.004 0.000 0.303 188 V C -0.329 175.785 176.094 0.034 0.000 1.042 188 V CA -0.251 62.049 62.300 0.001 0.000 0.872 188 V CB 1.471 33.277 31.823 -0.028 0.000 0.998 188 V HN 0.178 nan 8.190 nan 0.000 0.423 189 A N 3.237 126.106 122.820 0.081 0.000 2.978 189 A HA 0.734 5.051 4.320 -0.004 0.000 0.341 189 A C 0.181 177.912 177.584 0.245 0.000 1.105 189 A CA -0.217 51.921 52.037 0.168 0.000 0.819 189 A CB 0.516 19.674 19.000 0.263 0.000 1.080 189 A HN 0.981 nan 8.150 nan 0.000 0.476 190 S N 0.807 116.594 115.700 0.144 0.000 2.651 190 S HA 0.941 5.409 4.470 -0.004 0.000 0.291 190 S C -0.417 174.312 174.600 0.214 0.000 1.141 190 S CA -0.577 57.677 58.200 0.090 0.000 1.027 190 S CB 1.264 64.424 63.200 -0.066 0.000 1.043 190 S HN 1.399 nan 8.310 nan 0.000 0.530 191 F N -0.980 119.028 119.950 0.097 0.000 2.654 191 F HA 0.832 5.356 4.527 -0.004 0.000 0.308 191 F C -1.648 174.118 175.800 -0.056 0.000 1.108 191 F CA -1.100 56.863 58.000 -0.060 0.000 0.957 191 F CB 0.742 39.776 39.000 0.056 0.000 1.309 191 F HN 0.690 nan 8.300 nan 0.000 0.446 192 D N 0.911 121.286 120.400 -0.042 0.000 2.552 192 D HA 0.844 5.482 4.640 -0.004 0.000 0.239 192 D C -1.443 174.843 176.300 -0.025 0.000 1.139 192 D CA -1.045 52.951 54.000 -0.008 0.000 0.914 192 D CB 2.190 42.946 40.800 -0.074 0.000 1.461 192 D HN 0.963 nan 8.370 nan 0.000 0.462 193 A N 0.091 122.920 122.820 0.014 0.000 2.594 193 A HA 0.790 5.107 4.320 -0.004 0.000 0.295 193 A C -1.210 176.398 177.584 0.040 0.000 1.071 193 A CA -0.697 51.342 52.037 0.004 0.000 0.685 193 A CB 1.999 20.813 19.000 -0.311 0.000 1.285 193 A HN 0.488 nan 8.150 nan 0.000 0.405 194 T N 1.576 116.228 114.554 0.162 0.000 2.952 194 T HA 0.697 5.045 4.350 -0.004 0.000 0.305 194 T C -1.058 173.863 174.700 0.367 0.000 1.064 194 T CA -0.194 61.952 62.100 0.076 0.000 1.008 194 T CB 0.818 69.700 68.868 0.022 0.000 1.078 194 T HN 1.183 nan 8.240 nan 0.000 0.459 195 F N -0.254 119.779 119.950 0.139 0.000 2.599 195 F HA 0.854 5.379 4.527 -0.004 0.000 0.311 195 F C -0.200 175.715 175.800 0.192 0.000 1.076 195 F CA -1.083 57.071 58.000 0.257 0.000 0.937 195 F CB 1.291 40.425 39.000 0.223 0.000 1.282 195 F HN 0.551 nan 8.300 nan 0.000 0.460 196 T N 0.487 115.275 114.554 0.391 0.000 2.912 196 T HA 0.852 5.199 4.350 -0.004 0.000 0.288 196 T C -1.053 173.883 174.700 0.394 0.000 1.030 196 T CA -0.629 61.580 62.100 0.182 0.000 1.020 196 T CB 1.859 70.759 68.868 0.054 0.000 1.056 196 T HN 1.061 nan 8.240 nan 0.000 0.480 197 F N -0.036 120.028 119.950 0.190 0.000 2.645 197 F HA 0.786 5.311 4.527 -0.004 0.000 0.310 197 F C -2.057 173.864 175.800 0.202 0.000 1.102 197 F CA -1.732 56.411 58.000 0.238 0.000 0.952 197 F CB 1.629 40.838 39.000 0.349 0.000 1.326 197 F HN 0.704 nan 8.300 nan 0.000 0.456 198 L N 3.672 125.099 121.223 0.340 0.000 2.406 198 L HA 0.609 4.946 4.340 -0.004 0.000 0.270 198 L C -1.550 175.526 176.870 0.344 0.000 0.982 198 L CA -0.566 54.432 54.840 0.262 0.000 0.843 198 L CB 1.355 43.510 42.059 0.160 0.000 1.225 198 L HN 0.715 nan 8.230 nan 0.000 0.412 199 I N 5.006 125.833 120.570 0.428 0.000 2.330 199 I HA 0.393 4.561 4.170 -0.004 0.000 0.289 199 I C -0.334 175.913 176.117 0.216 0.000 1.001 199 I CA -0.278 61.224 61.300 0.337 0.000 1.193 199 I CB 1.505 39.758 38.000 0.421 0.000 1.345 199 I HN 0.461 nan 8.210 nan 0.000 0.461 200 K N 4.058 124.548 120.400 0.150 0.000 2.422 200 K HA 0.727 5.045 4.320 -0.004 0.000 0.251 200 K C -1.253 175.397 176.600 0.083 0.000 0.933 200 K CA -0.511 55.836 56.287 0.099 0.000 0.798 200 K CB 2.047 34.595 32.500 0.081 0.000 1.238 200 K HN 0.497 nan 8.250 nan 0.000 0.428 201 S N 2.747 118.485 115.700 0.063 0.000 2.543 201 S HA 0.454 4.922 4.470 -0.004 0.000 0.273 201 S C -2.597 172.026 174.600 0.038 0.000 1.152 201 S CA -0.955 57.280 58.200 0.059 0.000 0.910 201 S CB 1.452 64.697 63.200 0.075 0.000 1.105 201 S HN 0.605 nan 8.310 nan 0.000 0.465 202 P HA 0.378 nan 4.420 nan 0.000 0.282 202 P C -0.357 176.956 177.300 0.022 0.000 1.373 202 P CA -0.141 62.971 63.100 0.020 0.000 1.001 202 P CB 0.058 31.770 31.700 0.019 0.000 1.489 203 D N 0.137 120.566 120.400 0.048 0.000 2.363 203 D HA 0.082 4.720 4.640 -0.004 0.000 0.240 203 D C 0.838 177.158 176.300 0.034 0.000 1.236 203 D CA 0.256 54.309 54.000 0.087 0.000 0.927 203 D CB 0.367 41.273 40.800 0.176 0.000 1.150 203 D HN -0.210 nan 8.370 nan 0.000 0.458 204 S N 0.218 115.975 115.700 0.095 0.000 3.009 204 S HA 0.015 4.483 4.470 -0.004 0.000 0.243 204 S C -0.927 173.405 174.600 -0.448 0.000 1.012 204 S CA 0.240 58.409 58.200 -0.052 0.000 1.113 204 S CB -1.262 62.029 63.200 0.151 0.000 0.827 204 S HN 0.444 nan 8.310 nan 0.000 0.495 205 H N -1.883 117.135 119.070 -0.087 0.000 4.409 205 H HA -0.077 4.477 4.556 -0.004 0.000 0.326 205 H C -3.227 172.075 175.328 -0.043 0.000 0.765 205 H CA -0.806 55.152 56.048 -0.150 0.000 0.927 205 H CB -1.330 28.274 29.762 -0.263 0.000 1.163 205 H HN 0.201 nan 8.280 nan 0.000 0.335 206 P HA 0.524 nan 4.420 nan 0.000 0.275 206 P C -0.844 176.575 177.300 0.199 0.000 1.228 206 P CA 0.021 63.214 63.100 0.154 0.000 0.786 206 P CB 1.360 33.132 31.700 0.119 0.000 0.927 207 A N 1.618 124.536 122.820 0.164 0.000 2.605 207 A HA 0.403 4.721 4.320 -0.004 0.000 0.294 207 A C -0.346 177.291 177.584 0.089 0.000 1.062 207 A CA -0.397 51.722 52.037 0.136 0.000 0.682 207 A CB 0.879 19.862 19.000 -0.029 0.000 1.278 207 A HN 0.457 nan 8.150 nan 0.000 0.410 208 D N 0.033 120.478 120.400 0.075 0.000 2.479 208 D HA 0.410 5.048 4.640 -0.004 0.000 0.216 208 D C 0.675 177.047 176.300 0.119 0.000 1.110 208 D CA 1.461 55.524 54.000 0.105 0.000 0.841 208 D CB 1.312 42.148 40.800 0.059 0.000 1.040 208 D HN 1.410 nan 8.370 nan 0.000 0.505 209 G N 0.794 109.653 108.800 0.098 0.000 2.334 209 G HA2 0.082 4.039 3.960 -0.004 0.000 0.566 209 G HA3 0.082 4.039 3.960 -0.004 0.000 0.566 209 G C -1.499 173.409 174.900 0.014 0.000 1.413 209 G CA -0.939 44.211 45.100 0.084 0.000 0.993 209 G HN 0.029 nan 8.290 nan 0.000 0.642 210 I N 0.518 121.069 120.570 -0.032 0.000 2.569 210 I HA 0.725 4.893 4.170 -0.004 0.000 0.296 210 I C 0.491 176.546 176.117 -0.103 0.000 1.028 210 I CA -0.951 60.279 61.300 -0.117 0.000 1.082 210 I CB 2.109 40.000 38.000 -0.182 0.000 1.264 210 I HN 1.003 nan 8.210 nan 0.000 0.429 211 A N 5.171 127.914 122.820 -0.129 0.000 2.371 211 A HA 0.680 4.998 4.320 -0.004 0.000 0.311 211 A C -1.187 176.360 177.584 -0.061 0.000 1.068 211 A CA -0.435 51.586 52.037 -0.027 0.000 0.744 211 A CB 1.200 20.196 19.000 -0.007 0.000 1.239 211 A HN 0.594 nan 8.150 nan 0.000 0.435 212 F N 3.189 123.104 119.950 -0.057 0.000 2.396 212 F HA 0.697 5.221 4.527 -0.004 0.000 0.343 212 F C -0.645 175.244 175.800 0.149 0.000 1.104 212 F CA -0.830 57.150 58.000 -0.034 0.000 1.161 212 F CB 0.572 39.679 39.000 0.180 0.000 1.146 212 F HN 0.586 nan 8.300 nan 0.000 0.522 213 F N 5.115 124.459 119.950 -1.010 0.000 2.645 213 F HA 0.806 5.331 4.527 -0.003 0.000 0.310 213 F C -2.079 173.241 175.800 -0.799 0.000 1.102 213 F CA -1.637 55.927 58.000 -0.727 0.000 0.952 213 F CB 1.193 39.935 39.000 -0.429 0.000 1.326 213 F HN 0.295 nan 8.300 nan 0.000 0.456 214 I N 2.526 122.899 120.570 -0.328 0.000 2.533 214 I HA 0.641 4.809 4.170 -0.004 0.000 0.290 214 I C -0.857 175.256 176.117 -0.006 0.000 1.056 214 I CA -0.634 60.483 61.300 -0.305 0.000 1.057 214 I CB 2.305 40.138 38.000 -0.277 0.000 1.240 214 I HN 0.906 nan 8.210 nan 0.000 0.423 215 S N 3.731 119.442 115.700 0.018 0.000 2.651 215 S HA 0.505 4.973 4.470 -0.004 0.000 0.279 215 S C -0.870 173.768 174.600 0.063 0.000 1.148 215 S CA -1.137 57.119 58.200 0.094 0.000 0.837 215 S CB 1.606 64.933 63.200 0.210 0.000 1.138 215 S HN 0.671 nan 8.310 nan 0.000 0.478 216 N N 0.360 119.098 118.700 0.063 0.000 2.344 216 N HA 0.033 4.770 4.740 -0.004 0.000 0.236 216 N C 0.894 176.433 175.510 0.047 0.000 1.279 216 N CA -0.294 52.793 53.050 0.063 0.000 0.882 216 N CB 0.282 38.800 38.487 0.051 0.000 1.110 216 N HN 0.665 nan 8.380 nan 0.000 0.436 217 I N -0.112 120.485 120.570 0.045 0.000 2.286 217 I HA -0.276 3.891 4.170 -0.004 0.000 0.248 217 I C 1.472 177.575 176.117 -0.023 0.000 1.115 217 I CA 1.501 62.810 61.300 0.015 0.000 1.392 217 I CB -0.309 37.696 38.000 0.008 0.000 1.065 217 I HN 0.628 nan 8.210 nan 0.000 0.418 218 D N -0.436 119.951 120.400 -0.022 0.000 2.328 218 D HA -0.009 4.629 4.640 -0.004 0.000 0.221 218 D C 0.882 177.165 176.300 -0.029 0.000 1.072 218 D CA 0.027 54.004 54.000 -0.038 0.000 0.850 218 D CB -0.265 40.513 40.800 -0.037 0.000 0.922 218 D HN 0.040 nan 8.370 nan 0.000 0.516 219 S N 0.097 115.791 115.700 -0.010 0.000 2.673 219 S HA 0.072 4.540 4.470 -0.004 0.000 0.308 219 S C 0.011 174.593 174.600 -0.031 0.000 1.246 219 S CA 0.015 58.208 58.200 -0.011 0.000 1.077 219 S CB 0.081 63.306 63.200 0.042 0.000 0.814 219 S HN 0.242 nan 8.310 nan 0.000 0.503 220 S N 3.516 119.178 115.700 -0.062 0.000 2.638 220 S HA 0.557 5.024 4.470 -0.004 0.000 0.302 220 S C -0.157 174.369 174.600 -0.123 0.000 1.096 220 S CA -0.863 57.291 58.200 -0.076 0.000 0.953 220 S CB 0.690 63.852 63.200 -0.063 0.000 1.107 220 S HN 0.714 nan 8.310 nan 0.000 0.503 221 I N 3.676 124.171 120.570 -0.126 0.000 2.752 221 I HA 0.086 4.254 4.170 -0.004 0.000 0.286 221 I C -2.047 174.000 176.117 -0.118 0.000 1.180 221 I CA -1.071 60.138 61.300 -0.151 0.000 1.404 221 I CB -0.055 37.869 38.000 -0.127 0.000 1.389 221 I HN 0.377 nan 8.210 nan 0.000 0.549 222 P HA 0.034 nan 4.420 nan 0.000 0.271 222 P C -0.251 177.011 177.300 -0.064 0.000 1.218 222 P CA -0.290 62.760 63.100 -0.085 0.000 0.780 222 P CB 0.685 32.337 31.700 -0.080 0.000 0.901 223 S N 1.880 117.553 115.700 -0.045 0.000 2.537 223 S HA 0.346 4.813 4.470 -0.004 0.000 0.286 223 S C 1.272 175.853 174.600 -0.030 0.000 1.299 223 S CA 0.806 58.984 58.200 -0.037 0.000 1.067 223 S CB -1.189 61.994 63.200 -0.028 0.000 0.864 223 S HN 0.901 nan 8.310 nan 0.000 0.494 224 G N 3.161 111.942 108.800 -0.032 0.000 2.221 224 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.265 224 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.265 224 G C 0.435 175.321 174.900 -0.023 0.000 1.041 224 G CA 0.567 45.652 45.100 -0.026 0.000 0.807 224 G HN 1.534 nan 8.290 nan 0.000 0.502 225 S N -0.728 114.951 115.700 -0.036 0.000 2.582 225 S HA 0.422 4.890 4.470 -0.004 0.000 0.234 225 S C 1.189 175.762 174.600 -0.044 0.000 0.961 225 S CA 0.795 58.974 58.200 -0.035 0.000 0.953 225 S CB 0.125 63.286 63.200 -0.065 0.000 0.800 225 S HN 1.485 nan 8.310 nan 0.000 0.471 226 T N -1.071 113.458 114.554 -0.041 0.000 2.680 226 T HA 0.544 4.892 4.350 -0.004 0.000 0.314 226 T C 1.352 176.038 174.700 -0.024 0.000 1.045 226 T CA 0.174 62.250 62.100 -0.040 0.000 1.025 226 T CB -0.295 68.548 68.868 -0.042 0.000 1.000 226 T HN 1.359 nan 8.240 nan 0.000 0.535 227 G N 1.662 110.446 108.800 -0.027 0.000 2.550 227 G HA2 -0.372 3.586 3.960 -0.004 0.000 0.277 227 G HA3 -0.372 3.586 3.960 -0.004 0.000 0.277 227 G C 0.808 175.719 174.900 0.018 0.000 1.190 227 G CA 0.799 45.888 45.100 -0.019 0.000 0.971 227 G HN 1.239 nan 8.290 nan 0.000 0.559 228 R N 0.910 121.438 120.500 0.047 0.000 2.280 228 R HA 0.198 4.535 4.340 -0.004 0.000 0.207 228 R C 2.237 178.593 176.300 0.093 0.000 1.043 228 R CA 1.626 57.783 56.100 0.096 0.000 1.006 228 R CB -0.314 30.057 30.300 0.119 0.000 0.885 228 R HN 0.534 nan 8.270 nan 0.000 0.467 229 L N 0.829 122.099 121.223 0.078 0.000 2.509 229 L HA 0.165 4.503 4.340 -0.004 0.000 0.222 229 L C 0.832 177.769 176.870 0.111 0.000 1.123 229 L CA 0.118 55.035 54.840 0.128 0.000 0.856 229 L CB -0.213 41.907 42.059 0.102 0.000 0.985 229 L HN 0.183 nan 8.230 nan 0.000 0.456 230 L N 0.271 121.513 121.223 0.033 0.000 4.291 230 L HA -0.262 4.076 4.340 -0.004 0.000 0.413 230 L C 1.130 177.914 176.870 -0.144 0.000 1.162 230 L CA 0.258 55.081 54.840 -0.029 0.000 0.961 230 L CB -2.340 39.728 42.059 0.016 0.000 2.095 230 L HN 0.534 nan 8.230 nan 0.000 0.838 231 G N -1.328 107.382 108.800 -0.150 0.000 2.187 231 G HA2 -0.339 3.618 3.960 -0.004 0.000 0.261 231 G HA3 -0.339 3.618 3.960 -0.004 0.000 0.261 231 G C 0.478 175.138 174.900 -0.400 0.000 1.000 231 G CA 0.644 45.603 45.100 -0.235 0.000 0.718 231 G HN 0.283 nan 8.290 nan 0.000 0.519 232 L N -1.868 119.090 121.223 -0.442 0.000 2.362 232 L HA 0.579 4.916 4.340 -0.004 0.000 0.204 232 L C 0.757 177.101 176.870 -0.876 0.000 1.060 232 L CA 1.058 55.383 54.840 -0.859 0.000 0.827 232 L CB -0.076 41.287 42.059 -1.160 0.000 1.027 232 L HN 0.185 nan 8.230 nan 0.000 0.474 233 F N -0.250 119.613 119.950 -0.146 0.000 2.546 233 F HA 0.432 4.957 4.527 -0.004 0.000 0.320 233 F C -1.468 174.287 175.800 -0.076 0.000 1.076 233 F CA -1.905 56.037 58.000 -0.096 0.000 0.928 233 F CB 0.949 39.906 39.000 -0.072 0.000 1.189 233 F HN -0.207 nan 8.300 nan 0.000 0.465 234 P HA -0.015 nan 4.420 nan 0.000 0.225 234 P C -0.701 176.630 177.300 0.051 0.000 1.156 234 P CA 1.208 64.339 63.100 0.052 0.000 0.787 234 P CB 0.277 31.999 31.700 0.036 0.000 0.802 235 D N -2.385 118.058 120.400 0.071 0.000 2.768 235 D HA 0.432 5.070 4.640 -0.004 0.000 0.327 235 D C -0.603 175.697 176.300 0.001 0.000 1.302 235 D CA -0.879 53.138 54.000 0.028 0.000 0.897 235 D CB -0.090 40.717 40.800 0.011 0.000 1.420 235 D HN -0.166 nan 8.370 nan 0.000 0.494 236 A N -0.272 122.529 122.820 -0.032 0.000 2.545 236 A HA 0.330 4.648 4.320 -0.004 0.000 0.277 236 A C 0.071 177.593 177.584 -0.102 0.000 1.301 236 A CA -0.404 51.586 52.037 -0.078 0.000 0.935 236 A CB -1.200 17.773 19.000 -0.046 0.000 1.093 236 A HN 0.414 nan 8.150 nan 0.000 0.519 237 N N 0.000 118.646 118.700 -0.090 0.000 1.763 237 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 237 N CA 0.000 52.999 53.050 -0.085 0.000 0.885 237 N CB 0.000 38.456 38.487 -0.053 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667