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 1vam_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK 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 0.000 177.590 177.584 0.009 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 D N 1.395 121.789 120.400 -0.011 0.000 2.357 2 D HA 0.455 5.097 4.640 0.005 0.000 0.242 2 D C -0.373 175.933 176.300 0.010 0.000 1.153 2 D CA 0.726 54.717 54.000 -0.015 0.000 0.918 2 D CB 0.596 41.360 40.800 -0.061 0.000 1.181 2 D HN 0.380 nan 8.370 nan 0.000 0.435 3 T N 1.798 116.369 114.554 0.028 0.000 2.749 3 T HA 0.410 4.762 4.350 0.005 0.000 0.287 3 T C 0.152 174.884 174.700 0.053 0.000 0.970 3 T CA -0.611 61.525 62.100 0.060 0.000 0.980 3 T CB 0.649 69.565 68.868 0.080 0.000 0.924 3 T HN 0.114 nan 8.240 nan 0.000 0.456 4 I N 3.326 123.941 120.570 0.075 0.000 2.530 4 I HA 0.552 4.724 4.170 0.005 0.000 0.297 4 I C -0.439 175.764 176.117 0.144 0.000 1.011 4 I CA -1.114 60.221 61.300 0.059 0.000 1.107 4 I CB 2.010 39.940 38.000 -0.118 0.000 1.285 4 I HN 0.311 nan 8.210 nan 0.000 0.436 5 V N 4.558 124.548 119.914 0.127 0.000 2.509 5 V HA 0.752 4.874 4.120 0.005 0.000 0.289 5 V C -0.146 176.045 176.094 0.162 0.000 1.026 5 V CA -0.442 61.949 62.300 0.153 0.000 0.872 5 V CB 1.545 33.447 31.823 0.132 0.000 1.017 5 V HN 0.923 nan 8.190 nan 0.000 0.436 6 A N 4.212 127.152 122.820 0.201 0.000 2.469 6 A HA 0.962 5.285 4.320 0.005 0.000 0.299 6 A C -1.200 176.525 177.584 0.234 0.000 1.098 6 A CA -0.691 51.475 52.037 0.216 0.000 0.737 6 A CB 2.318 21.424 19.000 0.178 0.000 1.312 6 A HN 0.616 nan 8.150 nan 0.000 0.414 7 V N 2.284 122.365 119.914 0.279 0.000 2.350 7 V HA 0.361 4.484 4.120 0.005 0.000 0.285 7 V C -0.184 176.006 176.094 0.160 0.000 1.014 7 V CA -0.414 62.015 62.300 0.214 0.000 0.831 7 V CB 0.941 32.906 31.823 0.237 0.000 1.000 7 V HN 0.995 nan 8.190 nan 0.000 0.433 8 E N 5.167 125.425 120.200 0.096 0.000 2.231 8 E HA 0.650 5.003 4.350 0.005 0.000 0.277 8 E C -1.256 175.302 176.600 -0.070 0.000 0.999 8 E CA -0.927 55.497 56.400 0.040 0.000 0.827 8 E CB 1.782 31.523 29.700 0.069 0.000 1.101 8 E HN 0.357 nan 8.360 nan 0.000 0.393 9 L N 3.062 124.212 121.223 -0.121 0.000 2.371 9 L HA 0.232 4.575 4.340 0.005 0.000 0.262 9 L C -0.744 176.113 176.870 -0.021 0.000 1.054 9 L CA -0.276 54.404 54.840 -0.267 0.000 0.924 9 L CB 0.793 42.589 42.059 -0.439 0.000 1.295 9 L HN 0.613 nan 8.230 nan 0.000 0.441 10 D N 0.758 121.106 120.400 -0.086 0.000 2.380 10 D HA 0.120 4.762 4.640 0.005 0.000 0.230 10 D C 1.311 177.664 176.300 0.088 0.000 1.154 10 D CA 0.094 54.031 54.000 -0.104 0.000 0.859 10 D CB 1.342 41.835 40.800 -0.511 0.000 1.045 10 D HN 0.591 nan 8.370 nan 0.000 0.495 11 T N 1.173 115.860 114.554 0.222 0.000 3.043 11 T HA -0.049 4.303 4.350 0.005 0.000 0.263 11 T C 0.761 175.593 174.700 0.220 0.000 1.094 11 T CA 0.415 62.647 62.100 0.220 0.000 1.127 11 T CB -0.088 68.903 68.868 0.205 0.000 0.905 11 T HN 0.346 nan 8.240 nan 0.000 0.490 12 Y N 2.678 123.048 120.300 0.118 0.000 2.328 12 Y HA 0.494 5.046 4.550 0.005 0.000 0.336 12 Y C -3.003 172.994 175.900 0.162 0.000 0.960 12 Y CA -3.105 55.067 58.100 0.121 0.000 1.134 12 Y CB 2.049 40.583 38.460 0.122 0.000 1.166 12 Y HN -0.046 nan 8.280 nan 0.000 0.464 13 P HA 0.180 nan 4.420 nan 0.000 0.273 13 P C -1.393 175.842 177.300 -0.110 0.000 1.428 13 P CA 0.012 63.040 63.100 -0.120 0.000 0.995 13 P CB 0.038 31.611 31.700 -0.212 0.000 1.286 14 N N 1.136 119.917 118.700 0.135 0.000 3.229 14 N HA 0.028 4.771 4.740 0.005 0.000 0.275 14 N C 1.432 176.979 175.510 0.062 0.000 1.225 14 N CA -0.171 52.988 53.050 0.182 0.000 1.119 14 N CB 0.008 38.637 38.487 0.237 0.000 1.392 14 N HN 0.323 nan 8.380 nan 0.000 0.520 15 T N -1.910 112.644 114.554 -0.000 0.000 2.737 15 T HA -0.294 4.059 4.350 0.005 0.000 0.269 15 T C 1.375 176.066 174.700 -0.016 0.000 1.040 15 T CA 1.510 63.586 62.100 -0.039 0.000 1.142 15 T CB -0.245 68.586 68.868 -0.062 0.000 0.861 15 T HN 0.508 nan 8.240 nan 0.000 0.456 16 D N 2.157 122.565 120.400 0.013 0.000 2.311 16 D HA -0.132 4.511 4.640 0.005 0.000 0.212 16 D C 1.889 178.192 176.300 0.005 0.000 0.972 16 D CA 1.395 55.403 54.000 0.012 0.000 0.887 16 D CB -0.404 40.413 40.800 0.029 0.000 0.915 16 D HN 0.800 nan 8.370 nan 0.000 0.497 17 I N -5.783 114.791 120.570 0.007 0.000 4.240 17 I HA 0.538 4.711 4.170 0.005 0.000 0.331 17 I C 1.288 177.392 176.117 -0.021 0.000 1.381 17 I CA 0.005 61.302 61.300 -0.005 0.000 1.136 17 I CB 1.421 39.424 38.000 0.005 0.000 1.137 17 I HN 0.056 nan 8.210 nan 0.000 0.411 18 G N 0.545 109.326 108.800 -0.031 0.000 2.480 18 G HA2 -0.182 3.781 3.960 0.005 0.000 0.193 18 G HA3 -0.182 3.781 3.960 0.005 0.000 0.193 18 G C -0.419 174.422 174.900 -0.097 0.000 1.004 18 G CA -0.257 44.809 45.100 -0.058 0.000 0.696 18 G HN 0.327 nan 8.290 nan 0.000 0.478 19 D N 2.915 123.273 120.400 -0.071 0.000 2.493 19 D HA 0.405 5.047 4.640 0.005 0.000 0.240 19 D C -1.931 174.181 176.300 -0.314 0.000 1.142 19 D CA -0.419 53.492 54.000 -0.149 0.000 0.872 19 D CB 1.198 42.024 40.800 0.045 0.000 1.173 19 D HN 0.140 nan 8.370 nan 0.000 0.467 20 P HA 0.021 nan 4.420 nan 0.000 0.272 20 P C 0.146 177.032 177.300 -0.689 0.000 1.230 20 P CA -0.238 62.431 63.100 -0.719 0.000 0.788 20 P CB 0.442 31.493 31.700 -1.082 0.000 0.949 21 S N 0.592 115.913 115.700 -0.632 0.000 3.048 21 S HA 0.129 4.601 4.470 0.005 0.000 0.254 21 S C -0.257 174.216 174.600 -0.211 0.000 1.084 21 S CA 0.014 58.005 58.200 -0.347 0.000 1.195 21 S CB -1.575 61.512 63.200 -0.188 0.000 0.870 21 S HN 0.444 nan 8.310 nan 0.000 0.483 22 Y N -5.109 115.187 120.300 -0.008 0.000 2.662 22 Y HA 0.678 5.231 4.550 0.004 0.000 0.334 22 Y C -3.667 172.352 175.900 0.200 0.000 1.185 22 Y CA -3.442 54.682 58.100 0.040 0.000 1.074 22 Y CB -0.244 38.238 38.460 0.037 0.000 1.330 22 Y HN -0.149 nan 8.280 nan 0.000 0.458 23 P HA 0.218 nan 4.420 nan 0.000 0.269 23 P C -0.769 176.967 177.300 0.726 0.000 1.215 23 P CA 0.800 64.169 63.100 0.449 0.000 0.780 23 P CB 0.319 32.097 31.700 0.129 0.000 0.898 24 H N 0.207 119.609 119.070 0.553 0.000 2.981 24 H HA 0.499 5.058 4.556 0.005 0.000 0.327 24 H C -0.927 174.588 175.328 0.311 0.000 1.342 24 H CA -1.083 55.257 56.048 0.487 0.000 1.123 24 H CB 0.405 30.409 29.762 0.403 0.000 1.851 24 H HN 0.285 nan 8.280 nan 0.000 0.531 25 I N -0.506 120.182 120.570 0.196 0.000 2.404 25 I HA 0.853 5.025 4.170 0.005 0.000 0.293 25 I C -0.112 176.077 176.117 0.118 0.000 0.992 25 I CA -0.724 60.556 61.300 -0.034 0.000 1.149 25 I CB 1.916 39.822 38.000 -0.157 0.000 1.315 25 I HN 0.750 nan 8.210 nan 0.000 0.446 26 G N 5.847 114.700 108.800 0.088 0.000 2.672 26 G HA2 0.707 4.669 3.960 0.005 0.000 0.292 26 G HA3 0.707 4.669 3.960 0.005 0.000 0.292 26 G C -1.341 173.601 174.900 0.070 0.000 1.375 26 G CA -0.831 44.344 45.100 0.124 0.000 0.890 26 G HN 0.632 nan 8.290 nan 0.000 0.476 27 I N 1.710 122.295 120.570 0.025 0.000 2.354 27 I HA 0.242 4.415 4.170 0.005 0.000 0.286 27 I C -1.052 175.040 176.117 -0.042 0.000 1.007 27 I CA -0.762 60.540 61.300 0.003 0.000 1.167 27 I CB 1.725 39.702 38.000 -0.040 0.000 1.320 27 I HN 0.247 nan 8.210 nan 0.000 0.458 28 D N 8.100 128.532 120.400 0.053 0.000 2.198 28 D HA 0.509 5.152 4.640 0.005 0.000 0.245 28 D C -0.161 176.199 176.300 0.099 0.000 1.079 28 D CA -0.012 54.028 54.000 0.067 0.000 0.854 28 D CB 2.414 43.343 40.800 0.214 0.000 1.148 28 D HN 0.309 nan 8.370 nan 0.000 0.456 29 I N 1.967 122.562 120.570 0.042 0.000 2.563 29 I HA 0.099 4.271 4.170 0.005 0.000 0.276 29 I C 0.034 176.205 176.117 0.091 0.000 1.074 29 I CA -0.562 60.791 61.300 0.088 0.000 1.124 29 I CB 0.689 38.730 38.000 0.069 0.000 1.225 29 I HN 0.269 nan 8.210 nan 0.000 0.482 30 K N 1.661 122.179 120.400 0.196 0.000 3.129 30 K HA -0.192 4.131 4.320 0.005 0.000 0.273 30 K C -0.185 176.440 176.600 0.040 0.000 1.123 30 K CA 0.889 57.300 56.287 0.208 0.000 0.800 30 K CB -0.864 31.709 32.500 0.122 0.000 1.238 30 K HN 0.611 nan 8.250 nan 0.000 0.492 31 S N -1.327 114.227 115.700 -0.245 0.000 2.580 31 S HA 0.272 4.745 4.470 0.005 0.000 0.281 31 S C -0.014 173.911 174.600 -1.124 0.000 1.129 31 S CA -0.380 57.419 58.200 -0.669 0.000 0.862 31 S CB 1.915 64.941 63.200 -0.289 0.000 1.090 31 S HN 0.156 nan 8.310 nan 0.000 0.451 32 V N 3.029 122.260 119.914 -1.138 0.000 3.217 32 V HA 0.309 4.431 4.120 0.005 0.000 0.264 32 V C 0.718 176.650 176.094 -0.270 0.000 1.135 32 V CA 1.192 63.072 62.300 -0.700 0.000 1.142 32 V CB -0.552 31.037 31.823 -0.390 0.000 0.754 32 V HN 0.701 nan 8.190 nan 0.000 0.484 33 R N 1.733 122.087 120.500 -0.243 0.000 2.308 33 R HA 0.312 4.654 4.340 0.005 0.000 0.325 33 R C 0.437 176.670 176.300 -0.111 0.000 1.161 33 R CA 0.126 56.150 56.100 -0.127 0.000 1.022 33 R CB 0.359 30.594 30.300 -0.108 0.000 1.091 33 R HN 0.377 nan 8.270 nan 0.000 0.497 34 S N 3.089 118.752 115.700 -0.061 0.000 2.573 34 S HA -0.050 4.423 4.470 0.005 0.000 0.297 34 S C 1.035 175.571 174.600 -0.106 0.000 1.280 34 S CA -0.176 57.989 58.200 -0.057 0.000 1.061 34 S CB 0.563 63.776 63.200 0.022 0.000 0.812 34 S HN 0.423 nan 8.310 nan 0.000 0.500 35 K N 1.600 121.875 120.400 -0.209 0.000 2.217 35 K HA 0.146 4.468 4.320 0.005 0.000 0.202 35 K C 0.521 176.983 176.600 -0.230 0.000 1.051 35 K CA 1.121 57.231 56.287 -0.296 0.000 0.952 35 K CB 0.044 32.127 32.500 -0.695 0.000 0.736 35 K HN 0.497 nan 8.250 nan 0.000 0.453 36 K N -0.038 120.247 120.400 -0.193 0.000 2.551 36 K HA 0.222 4.545 4.320 0.005 0.000 0.269 36 K C -0.891 175.722 176.600 0.021 0.000 0.949 36 K CA -0.261 56.005 56.287 -0.035 0.000 0.849 36 K CB 2.339 34.860 32.500 0.035 0.000 1.411 36 K HN 0.101 nan 8.250 nan 0.000 0.432 37 T N -1.944 112.656 114.554 0.076 0.000 2.754 37 T HA 0.883 5.236 4.350 0.005 0.000 0.296 37 T C -1.444 173.350 174.700 0.156 0.000 1.205 37 T CA -0.939 61.244 62.100 0.139 0.000 1.009 37 T CB 1.966 70.926 68.868 0.153 0.000 1.368 37 T HN 0.624 nan 8.240 nan 0.000 0.509 38 A N 0.805 123.754 122.820 0.215 0.000 2.532 38 A HA 0.661 4.984 4.320 0.005 0.000 0.296 38 A C -0.544 177.187 177.584 0.245 0.000 1.058 38 A CA -0.920 51.228 52.037 0.185 0.000 0.729 38 A CB 1.259 20.331 19.000 0.121 0.000 1.285 38 A HN 1.049 nan 8.150 nan 0.000 0.396 39 K N 0.972 121.447 120.400 0.126 0.000 2.527 39 K HA 0.136 4.459 4.320 0.005 0.000 0.278 39 K C -0.902 175.793 176.600 0.159 0.000 0.981 39 K CA 0.510 56.743 56.287 -0.090 0.000 1.009 39 K CB 0.374 32.508 32.500 -0.610 0.000 0.895 39 K HN 0.691 nan 8.250 nan 0.000 0.493 40 W N 4.413 125.718 121.300 0.007 0.000 2.781 40 W HA 0.286 4.948 4.660 0.004 0.000 0.333 40 W C -1.291 175.265 176.519 0.062 0.000 1.047 40 W CA -1.187 56.200 57.345 0.070 0.000 1.236 40 W CB 0.722 30.260 29.460 0.130 0.000 1.394 40 W HN 0.598 nan 8.180 nan 0.000 0.466 41 N N 5.928 124.614 118.700 -0.023 0.000 3.188 41 N HA 0.204 4.947 4.740 0.005 0.000 0.279 41 N C 0.313 175.510 175.510 -0.521 0.000 1.213 41 N CA -0.416 52.502 53.050 -0.221 0.000 1.138 41 N CB -0.011 38.426 38.487 -0.083 0.000 1.417 41 N HN 0.438 nan 8.380 nan 0.000 0.526 42 M N 0.402 119.387 119.600 -1.025 0.000 2.246 42 M HA 0.011 4.494 4.480 0.005 0.000 0.327 42 M C -0.543 175.437 176.300 -0.534 0.000 1.090 42 M CA 0.966 55.588 55.300 -1.130 0.000 1.087 42 M CB 0.649 32.434 32.600 -1.357 0.000 1.587 42 M HN 0.255 nan 8.290 nan 0.000 0.444 43 Q N 3.079 122.594 119.800 -0.476 0.000 2.607 43 Q HA 0.261 4.604 4.340 0.005 0.000 0.247 43 Q C -0.878 174.961 176.000 -0.268 0.000 1.033 43 Q CA -0.471 55.021 55.803 -0.519 0.000 0.769 43 Q CB 0.561 28.703 28.738 -0.993 0.000 1.169 43 Q HN 0.848 nan 8.270 nan 0.000 0.508 44 N N 0.886 119.486 118.700 -0.166 0.000 2.223 44 N HA -0.155 4.588 4.740 0.005 0.000 0.271 44 N C 0.910 176.390 175.510 -0.050 0.000 1.315 44 N CA 2.202 55.212 53.050 -0.067 0.000 0.835 44 N CB 0.544 38.987 38.487 -0.073 0.000 1.066 44 N HN 0.915 nan 8.380 nan 0.000 0.486 45 G N 3.081 111.888 108.800 0.013 0.000 2.399 45 G HA2 -0.257 3.706 3.960 0.005 0.000 0.216 45 G HA3 -0.257 3.706 3.960 0.005 0.000 0.216 45 G C -0.100 174.817 174.900 0.028 0.000 1.096 45 G CA 0.427 45.536 45.100 0.016 0.000 0.650 45 G HN 0.782 nan 8.290 nan 0.000 0.512 46 K N 1.322 121.728 120.400 0.010 0.000 2.098 46 K HA 0.717 5.040 4.320 0.005 0.000 0.261 46 K C 0.192 176.877 176.600 0.141 0.000 0.987 46 K CA -0.665 55.651 56.287 0.048 0.000 0.916 46 K CB 2.482 34.975 32.500 -0.011 0.000 1.039 46 K HN 0.215 nan 8.250 nan 0.000 0.455 47 V N 1.697 121.652 119.914 0.069 0.000 2.585 47 V HA 0.203 4.326 4.120 0.005 0.000 0.296 47 V C 0.889 176.872 176.094 -0.185 0.000 1.035 47 V CA 0.389 62.651 62.300 -0.064 0.000 1.084 47 V CB 0.570 32.373 31.823 -0.034 0.000 0.953 47 V HN 0.967 nan 8.190 nan 0.000 0.483 48 G N 3.158 111.499 108.800 -0.765 0.000 2.788 48 G HA2 0.752 4.715 3.960 0.005 0.000 0.293 48 G HA3 0.752 4.715 3.960 0.005 0.000 0.293 48 G C -0.894 173.609 174.900 -0.662 0.000 1.305 48 G CA -0.542 43.918 45.100 -1.068 0.000 1.005 48 G HN 0.619 nan 8.290 nan 0.000 0.496 49 T N -0.358 114.001 114.554 -0.325 0.000 3.032 49 T HA 0.661 5.014 4.350 0.005 0.000 0.312 49 T C -0.451 174.166 174.700 -0.137 0.000 1.078 49 T CA -0.081 61.942 62.100 -0.127 0.000 1.028 49 T CB 1.624 70.420 68.868 -0.119 0.000 1.091 49 T HN 1.031 nan 8.240 nan 0.000 0.457 50 A N 2.185 124.786 122.820 -0.364 0.000 2.355 50 A HA 0.807 5.129 4.320 0.005 0.000 0.324 50 A C -1.209 176.185 177.584 -0.318 0.000 1.117 50 A CA -0.536 51.204 52.037 -0.495 0.000 0.785 50 A CB 0.957 19.353 19.000 -1.008 0.000 1.254 50 A HN 0.890 nan 8.150 nan 0.000 0.453 51 H N 1.247 120.155 119.070 -0.270 0.000 3.108 51 H HA 0.580 5.138 4.556 0.004 0.000 0.329 51 H C -1.537 173.719 175.328 -0.120 0.000 0.978 51 H CA -0.553 55.398 56.048 -0.162 0.000 1.413 51 H CB 0.462 30.157 29.762 -0.113 0.000 1.670 51 H HN 0.460 nan 8.280 nan 0.000 0.512 52 I N 5.863 126.211 120.570 -0.369 0.000 2.428 52 I HA 0.359 4.532 4.170 0.005 0.000 0.296 52 I C -0.103 175.776 176.117 -0.397 0.000 0.985 52 I CA -0.186 60.948 61.300 -0.276 0.000 1.260 52 I CB 1.094 38.976 38.000 -0.197 0.000 1.389 52 I HN 0.541 nan 8.210 nan 0.000 0.484 53 I N 5.303 125.711 120.570 -0.270 0.000 2.802 53 I HA 0.436 4.609 4.170 0.005 0.000 0.298 53 I C -1.558 174.401 176.117 -0.264 0.000 1.176 53 I CA -0.915 60.201 61.300 -0.307 0.000 1.025 53 I CB 2.465 40.308 38.000 -0.262 0.000 1.243 53 I HN 0.476 nan 8.210 nan 0.000 0.424 54 Y N 5.089 125.040 120.300 -0.580 0.000 2.521 54 Y HA 0.469 5.022 4.550 0.004 0.000 0.328 54 Y C -1.742 173.893 175.900 -0.442 0.000 1.151 54 Y CA -0.818 56.942 58.100 -0.567 0.000 1.054 54 Y CB 1.785 39.695 38.460 -0.917 0.000 1.338 54 Y HN 0.753 nan 8.280 nan 0.000 0.453 55 N N 0.174 118.211 118.700 -1.104 0.000 2.484 55 N HA 0.347 5.090 4.740 0.005 0.000 0.269 55 N C -0.695 174.355 175.510 -0.768 0.000 1.237 55 N CA -0.263 52.391 53.050 -0.660 0.000 0.838 55 N CB 1.785 40.053 38.487 -0.366 0.000 1.593 55 N HN 0.426 nan 8.380 nan 0.000 0.485 56 S N -0.304 115.197 115.700 -0.332 0.000 2.522 56 S HA -0.019 4.454 4.470 0.005 0.000 0.227 56 S C 1.263 175.760 174.600 -0.171 0.000 0.986 56 S CA 0.523 58.609 58.200 -0.190 0.000 0.929 56 S CB -0.437 62.749 63.200 -0.024 0.000 0.769 56 S HN 0.375 nan 8.310 nan 0.000 0.529 57 V N 3.354 123.158 119.914 -0.184 0.000 2.244 57 V HA -0.144 3.979 4.120 0.005 0.000 0.244 57 V C 2.097 178.103 176.094 -0.145 0.000 1.042 57 V CA 2.160 64.379 62.300 -0.136 0.000 1.006 57 V CB -0.898 30.854 31.823 -0.119 0.000 0.641 57 V HN 0.764 nan 8.190 nan 0.000 0.446 58 D N -1.390 118.895 120.400 -0.191 0.000 2.363 58 D HA 0.057 4.700 4.640 0.005 0.000 0.214 58 D C 0.551 176.735 176.300 -0.193 0.000 1.093 58 D CA -0.280 53.619 54.000 -0.167 0.000 0.837 58 D CB -0.437 40.274 40.800 -0.148 0.000 0.948 58 D HN 0.353 nan 8.370 nan 0.000 0.507 59 K N 0.273 120.512 120.400 -0.269 0.000 3.356 59 K HA -0.293 4.030 4.320 0.005 0.000 0.270 59 K C -0.328 176.195 176.600 -0.127 0.000 0.901 59 K CA 0.306 56.458 56.287 -0.225 0.000 0.688 59 K CB -1.312 31.154 32.500 -0.056 0.000 1.460 59 K HN 0.369 nan 8.250 nan 0.000 0.458 60 R N 1.392 121.741 120.500 -0.251 0.000 2.451 60 R HA 0.298 4.640 4.340 0.005 0.000 0.307 60 R C -1.242 175.079 176.300 0.036 0.000 0.965 60 R CA -0.907 55.156 56.100 -0.062 0.000 0.865 60 R CB 0.878 31.121 30.300 -0.094 0.000 1.174 60 R HN 0.154 nan 8.270 nan 0.000 0.455 61 L N 3.530 124.918 121.223 0.274 0.000 2.260 61 L HA 0.475 4.817 4.340 0.005 0.000 0.289 61 L C -1.174 175.793 176.870 0.161 0.000 1.057 61 L CA 0.481 55.507 54.840 0.310 0.000 0.811 61 L CB 1.392 43.661 42.059 0.350 0.000 1.184 61 L HN 0.604 nan 8.230 nan 0.000 0.429 62 S N 3.540 119.282 115.700 0.069 0.000 2.599 62 S HA 0.996 5.469 4.470 0.005 0.000 0.294 62 S C -0.769 173.831 174.600 -0.000 0.000 1.094 62 S CA -0.395 57.825 58.200 0.034 0.000 0.931 62 S CB 1.866 65.062 63.200 -0.006 0.000 1.093 62 S HN 0.950 nan 8.310 nan 0.000 0.488 63 A N 1.038 123.857 122.820 -0.001 0.000 2.572 63 A HA 0.847 5.169 4.320 0.005 0.000 0.295 63 A C -1.610 175.952 177.584 -0.037 0.000 1.072 63 A CA -0.742 51.274 52.037 -0.035 0.000 0.691 63 A CB 1.330 20.314 19.000 -0.027 0.000 1.291 63 A HN 0.741 nan 8.150 nan 0.000 0.404 64 V N 0.598 120.480 119.914 -0.053 0.000 2.733 64 V HA 0.630 4.753 4.120 0.005 0.000 0.306 64 V C -0.738 175.295 176.094 -0.101 0.000 1.084 64 V CA -0.655 61.617 62.300 -0.047 0.000 0.905 64 V CB 1.489 33.312 31.823 0.000 0.000 1.010 64 V HN 0.764 nan 8.190 nan 0.000 0.424 65 V N 3.552 123.387 119.914 -0.132 0.000 2.540 65 V HA 0.889 5.012 4.120 0.005 0.000 0.302 65 V C -0.003 176.054 176.094 -0.061 0.000 1.035 65 V CA -0.128 62.063 62.300 -0.182 0.000 0.873 65 V CB 2.026 33.591 31.823 -0.430 0.000 0.992 65 V HN 1.146 nan 8.190 nan 0.000 0.428 66 S N 3.845 119.490 115.700 -0.091 0.000 2.607 66 S HA 0.845 5.317 4.470 0.005 0.000 0.273 66 S C -1.636 172.861 174.600 -0.170 0.000 1.148 66 S CA -0.791 57.397 58.200 -0.021 0.000 0.833 66 S CB 1.849 65.055 63.200 0.010 0.000 1.130 66 S HN 0.409 nan 8.310 nan 0.000 0.470 67 Y N -0.183 120.160 120.300 0.072 0.000 2.570 67 Y HA 0.639 5.192 4.550 0.004 0.000 0.345 67 Y C -2.603 173.304 175.900 0.010 0.000 1.014 67 Y CA -2.210 55.905 58.100 0.024 0.000 1.063 67 Y CB 1.359 39.840 38.460 0.036 0.000 1.272 67 Y HN 0.486 nan 8.280 nan 0.000 0.477 68 P HA 0.007 nan 4.420 nan 0.000 0.266 68 P C -0.557 176.790 177.300 0.078 0.000 1.195 68 P CA 0.186 63.336 63.100 0.084 0.000 0.768 68 P CB 0.277 32.012 31.700 0.058 0.000 0.838 69 N N 0.285 119.016 118.700 0.052 0.000 2.689 69 N HA -0.178 4.565 4.740 0.005 0.000 0.263 69 N C -0.737 174.801 175.510 0.046 0.000 0.987 69 N CA 0.794 53.867 53.050 0.038 0.000 0.782 69 N CB -1.550 36.950 38.487 0.021 0.000 0.903 69 N HN 0.524 nan 8.380 nan 0.000 0.547 70 A N 0.223 123.087 122.820 0.074 0.000 2.586 70 A HA 0.538 4.861 4.320 0.005 0.000 0.290 70 A C -1.414 176.238 177.584 0.112 0.000 1.086 70 A CA -0.829 51.260 52.037 0.085 0.000 0.665 70 A CB 0.680 19.741 19.000 0.102 0.000 1.279 70 A HN 0.308 nan 8.150 nan 0.000 0.423 71 D N 1.880 122.347 120.400 0.111 0.000 2.493 71 D HA 0.366 5.009 4.640 0.005 0.000 0.240 71 D C 0.399 176.807 176.300 0.180 0.000 1.142 71 D CA 1.191 55.263 54.000 0.120 0.000 0.872 71 D CB 0.542 41.404 40.800 0.102 0.000 1.173 71 D HN 0.586 nan 8.370 nan 0.000 0.467 72 S N 0.790 116.568 115.700 0.130 0.000 2.433 72 S HA 0.677 5.150 4.470 0.005 0.000 0.310 72 S C -0.171 174.492 174.600 0.105 0.000 1.097 72 S CA -1.175 57.096 58.200 0.120 0.000 1.103 72 S CB 1.656 64.894 63.200 0.064 0.000 0.992 72 S HN 0.524 nan 8.310 nan 0.000 0.469 73 A N 3.316 126.209 122.820 0.121 0.000 2.340 73 A HA 0.718 5.041 4.320 0.005 0.000 0.268 73 A C 0.309 177.908 177.584 0.025 0.000 1.100 73 A CA -0.493 51.599 52.037 0.091 0.000 0.803 73 A CB 0.341 19.415 19.000 0.125 0.000 1.043 73 A HN 0.816 nan 8.150 nan 0.000 0.488 74 T N 0.589 115.163 114.554 0.033 0.000 2.893 74 T HA 0.587 4.940 4.350 0.005 0.000 0.293 74 T C -1.208 173.513 174.700 0.035 0.000 1.027 74 T CA -0.408 61.704 62.100 0.021 0.000 0.988 74 T CB 1.557 70.440 68.868 0.025 0.000 1.043 74 T HN 1.106 nan 8.240 nan 0.000 0.461 75 V N 1.536 121.470 119.914 0.034 0.000 2.932 75 V HA 0.869 4.992 4.120 0.005 0.000 0.307 75 V C -1.216 174.921 176.094 0.073 0.000 1.147 75 V CA -0.204 62.132 62.300 0.060 0.000 0.951 75 V CB 2.346 34.207 31.823 0.063 0.000 1.031 75 V HN 0.924 nan 8.190 nan 0.000 0.426 76 S N 4.409 120.171 115.700 0.104 0.000 2.588 76 S HA 0.883 5.356 4.470 0.005 0.000 0.275 76 S C -2.074 172.661 174.600 0.224 0.000 1.130 76 S CA -0.404 57.870 58.200 0.123 0.000 0.855 76 S CB 1.847 65.088 63.200 0.068 0.000 1.116 76 S HN 1.121 nan 8.310 nan 0.000 0.472 77 Y N 1.770 122.100 120.300 0.050 0.000 2.424 77 Y HA 0.301 4.854 4.550 0.005 0.000 0.323 77 Y C -1.490 174.450 175.900 0.066 0.000 1.174 77 Y CA -0.753 57.381 58.100 0.057 0.000 1.060 77 Y CB 1.290 39.793 38.460 0.072 0.000 1.314 77 Y HN 0.669 nan 8.280 nan 0.000 0.439 78 D N 4.792 124.948 120.400 -0.407 0.000 2.325 78 D HA 0.412 5.054 4.640 0.005 0.000 0.251 78 D C -1.442 174.681 176.300 -0.296 0.000 1.196 78 D CA 0.481 54.320 54.000 -0.269 0.000 0.866 78 D CB 1.360 42.011 40.800 -0.248 0.000 1.101 78 D HN 0.472 nan 8.370 nan 0.000 0.476 79 V N 3.631 123.558 119.914 0.021 0.000 2.817 79 V HA 0.196 4.318 4.120 0.005 0.000 0.303 79 V C -1.611 174.596 176.094 0.189 0.000 1.151 79 V CA -0.889 61.484 62.300 0.122 0.000 0.929 79 V CB 2.253 34.254 31.823 0.296 0.000 1.030 79 V HN 0.475 nan 8.190 nan 0.000 0.427 80 D N 5.435 125.895 120.400 0.099 0.000 2.494 80 D HA 0.327 4.969 4.640 0.005 0.000 0.217 80 D C 1.281 177.591 176.300 0.018 0.000 1.153 80 D CA -0.144 53.904 54.000 0.079 0.000 0.954 80 D CB 0.691 41.488 40.800 -0.006 0.000 1.034 80 D HN 0.562 nan 8.370 nan 0.000 0.518 81 L N 2.182 123.414 121.223 0.016 0.000 2.129 81 L HA -0.185 4.158 4.340 0.005 0.000 0.212 81 L C 1.835 178.624 176.870 -0.135 0.000 1.087 81 L CA 1.567 56.370 54.840 -0.063 0.000 0.757 81 L CB -0.462 41.493 42.059 -0.172 0.000 0.896 81 L HN 0.463 nan 8.230 nan 0.000 0.434 82 D N -0.399 119.804 120.400 -0.329 0.000 2.309 82 D HA -0.210 4.433 4.640 0.005 0.000 0.212 82 D C 1.400 177.327 176.300 -0.623 0.000 0.968 82 D CA 0.992 54.430 54.000 -0.938 0.000 0.882 82 D CB -0.093 40.027 40.800 -1.132 0.000 0.918 82 D HN 0.160 nan 8.370 nan 0.000 0.503 83 N N -0.845 117.692 118.700 -0.271 0.000 2.279 83 N HA 0.138 4.881 4.740 0.005 0.000 0.226 83 N C 0.060 175.559 175.510 -0.019 0.000 1.126 83 N CA 0.066 53.039 53.050 -0.128 0.000 0.846 83 N CB 1.469 39.903 38.487 -0.089 0.000 1.050 83 N HN 0.182 nan 8.380 nan 0.000 0.502 84 V N -1.171 118.750 119.914 0.013 0.000 3.221 84 V HA 0.301 4.424 4.120 0.005 0.000 0.254 84 V C 0.260 176.429 176.094 0.127 0.000 1.586 84 V CA 0.244 62.587 62.300 0.072 0.000 1.074 84 V CB 0.852 32.717 31.823 0.071 0.000 0.912 84 V HN -0.026 nan 8.190 nan 0.000 0.426 85 L N 0.441 121.773 121.223 0.182 0.000 2.301 85 L HA 0.592 4.935 4.340 0.005 0.000 0.264 85 L C -2.565 174.566 176.870 0.435 0.000 1.016 85 L CA -1.818 53.177 54.840 0.258 0.000 0.821 85 L CB 2.009 44.213 42.059 0.242 0.000 1.346 85 L HN -0.007 nan 8.230 nan 0.000 0.429 86 P HA 0.133 nan 4.420 nan 0.000 0.275 86 P C -0.101 177.283 177.300 0.140 0.000 1.266 86 P CA -0.404 62.854 63.100 0.263 0.000 0.793 86 P CB 0.562 32.360 31.700 0.163 0.000 1.074 87 E N -0.854 119.170 120.200 -0.294 0.000 2.208 87 E HA -0.099 4.254 4.350 0.005 0.000 0.193 87 E C -0.284 176.066 176.600 -0.417 0.000 0.988 87 E CA 1.032 56.898 56.400 -0.890 0.000 0.828 87 E CB 0.023 29.172 29.700 -0.918 0.000 0.763 87 E HN 0.446 nan 8.360 nan 0.000 0.478 88 W N 0.732 121.956 121.300 -0.126 0.000 2.587 88 W HA 0.353 5.015 4.660 0.004 0.000 0.324 88 W C -0.108 176.400 176.519 -0.019 0.000 1.040 88 W CA -0.709 56.598 57.345 -0.064 0.000 1.222 88 W CB 1.279 30.659 29.460 -0.133 0.000 1.381 88 W HN -0.266 nan 8.180 nan 0.000 0.483 89 V N 0.045 120.088 119.914 0.214 0.000 3.076 89 V HA 0.700 4.823 4.120 0.005 0.000 0.311 89 V C -0.925 175.218 176.094 0.081 0.000 1.346 89 V CA -1.773 60.598 62.300 0.119 0.000 1.056 89 V CB 2.202 34.067 31.823 0.070 0.000 1.093 89 V HN 0.500 nan 8.190 nan 0.000 0.468 90 R N 0.043 120.546 120.500 0.004 0.000 2.621 90 R HA 0.763 5.106 4.340 0.005 0.000 0.284 90 R C -1.431 174.750 176.300 -0.198 0.000 0.998 90 R CA -0.474 55.598 56.100 -0.047 0.000 0.895 90 R CB 2.358 32.641 30.300 -0.028 0.000 1.195 90 R HN 1.050 nan 8.270 nan 0.000 0.450 91 V N -0.533 119.213 119.914 -0.279 0.000 2.513 91 V HA 1.018 5.141 4.120 0.005 0.000 0.299 91 V C -0.017 175.814 176.094 -0.440 0.000 1.035 91 V CA -0.290 61.695 62.300 -0.524 0.000 0.889 91 V CB 1.536 33.008 31.823 -0.585 0.000 0.988 91 V HN 0.896 nan 8.190 nan 0.000 0.440 92 G N 3.002 111.165 108.800 -1.062 0.000 2.663 92 G HA2 0.654 4.616 3.960 0.005 0.000 0.299 92 G HA3 0.654 4.616 3.960 0.005 0.000 0.299 92 G C -1.771 172.430 174.900 -1.166 0.000 1.372 92 G CA -1.059 43.489 45.100 -0.919 0.000 0.781 92 G HN 0.868 nan 8.290 nan 0.000 0.491 93 L N 0.073 120.821 121.223 -0.792 0.000 2.322 93 L HA 0.848 5.191 4.340 0.005 0.000 0.269 93 L C 0.178 176.988 176.870 -0.101 0.000 1.012 93 L CA -0.897 53.603 54.840 -0.566 0.000 0.815 93 L CB 2.204 43.764 42.059 -0.830 0.000 1.295 93 L HN 0.586 nan 8.230 nan 0.000 0.438 94 S N 0.498 116.157 115.700 -0.068 0.000 2.535 94 S HA 0.897 5.370 4.470 0.005 0.000 0.272 94 S C -1.548 172.999 174.600 -0.089 0.000 1.149 94 S CA -0.142 58.029 58.200 -0.048 0.000 0.888 94 S CB 1.806 64.956 63.200 -0.083 0.000 1.110 94 S HN 0.852 nan 8.310 nan 0.000 0.463 95 A N 1.937 124.707 122.820 -0.083 0.000 2.593 95 A HA 0.994 5.317 4.320 0.005 0.000 0.290 95 A C -0.610 176.948 177.584 -0.043 0.000 1.126 95 A CA -0.180 51.826 52.037 -0.052 0.000 0.695 95 A CB 1.351 20.327 19.000 -0.040 0.000 1.290 95 A HN 1.956 nan 8.150 nan 0.000 0.414 96 S N -1.051 114.641 115.700 -0.014 0.000 2.615 96 S HA 0.878 5.350 4.470 0.005 0.000 0.268 96 S C -0.532 174.073 174.600 0.009 0.000 1.146 96 S CA 0.149 58.341 58.200 -0.013 0.000 0.818 96 S CB 1.174 64.360 63.200 -0.024 0.000 1.111 96 S HN 2.271 nan 8.310 nan 0.000 0.465 97 T N -2.121 112.432 114.554 -0.001 0.000 2.812 97 T HA 0.962 5.315 4.350 0.005 0.000 0.294 97 T C 0.314 175.000 174.700 -0.023 0.000 1.159 97 T CA -0.256 61.847 62.100 0.005 0.000 1.008 97 T CB 1.112 69.989 68.868 0.015 0.000 1.289 97 T HN 1.693 nan 8.240 nan 0.000 0.514 98 G N -0.394 108.382 108.800 -0.039 0.000 3.000 98 G HA2 0.463 4.426 3.960 0.005 0.000 0.170 98 G HA3 0.463 4.426 3.960 0.005 0.000 0.170 98 G C 0.227 175.056 174.900 -0.120 0.000 1.160 98 G CA -0.054 44.997 45.100 -0.082 0.000 0.945 98 G HN 0.806 nan 8.290 nan 0.000 0.593 99 L N -0.315 120.780 121.223 -0.214 0.000 2.081 99 L HA 0.211 4.554 4.340 0.005 0.000 0.212 99 L C 0.316 176.959 176.870 -0.377 0.000 1.080 99 L CA 1.182 55.815 54.840 -0.346 0.000 0.754 99 L CB -0.866 40.883 42.059 -0.518 0.000 0.893 99 L HN 0.351 nan 8.230 nan 0.000 0.433 100 Y N 0.517 120.756 120.300 -0.101 0.000 2.457 100 Y HA 0.538 5.090 4.550 0.004 0.000 0.333 100 Y C 0.457 176.344 175.900 -0.021 0.000 1.119 100 Y CA -1.209 56.868 58.100 -0.038 0.000 1.143 100 Y CB 0.988 39.440 38.460 -0.013 0.000 1.230 100 Y HN -0.024 nan 8.280 nan 0.000 0.469 101 K N 1.023 121.534 120.400 0.185 0.000 2.372 101 K HA 0.755 5.078 4.320 0.005 0.000 0.251 101 K C -1.293 175.379 176.600 0.120 0.000 1.055 101 K CA -0.841 55.515 56.287 0.114 0.000 0.879 101 K CB 2.992 35.533 32.500 0.068 0.000 1.384 101 K HN 0.860 nan 8.250 nan 0.000 0.465 102 E N -0.786 119.472 120.200 0.097 0.000 2.439 102 E HA 0.234 4.587 4.350 0.005 0.000 0.279 102 E C -1.384 175.270 176.600 0.091 0.000 1.077 102 E CA -0.921 55.539 56.400 0.101 0.000 0.849 102 E CB 1.128 30.900 29.700 0.121 0.000 1.408 102 E HN 0.642 nan 8.360 nan 0.000 0.457 103 T N -0.729 113.886 114.554 0.101 0.000 2.799 103 T HA 0.467 4.820 4.350 0.005 0.000 0.286 103 T C -0.433 174.341 174.700 0.124 0.000 0.973 103 T CA -0.768 61.389 62.100 0.096 0.000 1.035 103 T CB 0.163 69.088 68.868 0.094 0.000 0.932 103 T HN 0.479 nan 8.240 nan 0.000 0.469 104 N N 1.932 120.690 118.700 0.097 0.000 2.990 104 N HA 0.266 5.009 4.740 0.005 0.000 0.288 104 N C -0.907 174.658 175.510 0.092 0.000 1.624 104 N CA -0.572 52.541 53.050 0.106 0.000 0.961 104 N CB 0.952 39.470 38.487 0.052 0.000 1.259 104 N HN 0.568 nan 8.380 nan 0.000 0.489 105 T N 1.707 116.349 114.554 0.147 0.000 2.771 105 T HA 0.305 4.658 4.350 0.005 0.000 0.291 105 T C 0.187 175.005 174.700 0.196 0.000 0.954 105 T CA -0.212 61.967 62.100 0.132 0.000 1.045 105 T CB 0.827 69.778 68.868 0.137 0.000 0.917 105 T HN 0.145 nan 8.240 nan 0.000 0.484 106 I N 4.901 125.547 120.570 0.127 0.000 2.339 106 I HA 0.218 4.391 4.170 0.005 0.000 0.290 106 I C 0.443 176.752 176.117 0.321 0.000 0.994 106 I CA -0.549 60.883 61.300 0.219 0.000 1.191 106 I CB 1.413 39.442 38.000 0.048 0.000 1.343 106 I HN 0.536 nan 8.210 nan 0.000 0.458 107 L N 4.543 126.004 121.223 0.396 0.000 2.354 107 L HA 0.113 4.455 4.340 0.005 0.000 0.212 107 L C 0.874 178.038 176.870 0.490 0.000 1.091 107 L CA 0.681 55.758 54.840 0.396 0.000 0.828 107 L CB -0.298 41.913 42.059 0.254 0.000 0.973 107 L HN 0.785 nan 8.230 nan 0.000 0.461 108 S N -2.846 113.187 115.700 0.555 0.000 2.565 108 S HA 0.578 5.050 4.470 0.005 0.000 0.269 108 S C -2.055 172.985 174.600 0.733 0.000 1.153 108 S CA -0.776 57.729 58.200 0.509 0.000 0.835 108 S CB 1.821 65.203 63.200 0.303 0.000 1.122 108 S HN 0.086 nan 8.310 nan 0.000 0.462 109 W N 2.062 123.667 121.300 0.508 0.000 3.425 109 W HA 0.711 5.374 4.660 0.004 0.000 0.318 109 W C -1.478 175.329 176.519 0.481 0.000 1.201 109 W CA -0.116 57.577 57.345 0.579 0.000 1.212 109 W CB 1.568 31.456 29.460 0.712 0.000 1.355 109 W HN 1.418 nan 8.180 nan 0.000 0.515 110 S N 4.761 120.690 115.700 0.381 0.000 2.564 110 S HA 0.881 5.354 4.470 0.005 0.000 0.274 110 S C -1.708 172.753 174.600 -0.232 0.000 1.124 110 S CA -0.615 57.508 58.200 -0.128 0.000 0.869 110 S CB 2.591 65.809 63.200 0.030 0.000 1.105 110 S HN 0.756 nan 8.310 nan 0.000 0.472 111 F N 0.401 119.810 119.950 -0.902 0.000 2.645 111 F HA 0.782 5.311 4.527 0.004 0.000 0.310 111 F C -1.391 174.172 175.800 -0.394 0.000 1.102 111 F CA -0.011 57.594 58.000 -0.658 0.000 0.952 111 F CB 2.111 40.479 39.000 -1.053 0.000 1.326 111 F HN 0.821 nan 8.300 nan 0.000 0.456 112 T N 2.249 116.182 114.554 -1.035 0.000 3.291 112 T HA 0.537 4.890 4.350 0.005 0.000 0.344 112 T C -1.700 172.557 174.700 -0.738 0.000 1.293 112 T CA -0.803 60.959 62.100 -0.563 0.000 1.108 112 T CB 1.417 70.109 68.868 -0.293 0.000 1.231 112 T HN 0.772 nan 8.240 nan 0.000 0.474 113 S N 2.582 118.090 115.700 -0.321 0.000 2.541 113 S HA 0.842 5.314 4.470 0.005 0.000 0.280 113 S C -1.442 173.151 174.600 -0.012 0.000 1.112 113 S CA -1.050 57.092 58.200 -0.096 0.000 0.925 113 S CB 2.032 65.313 63.200 0.136 0.000 1.067 113 S HN 0.596 nan 8.310 nan 0.000 0.479 114 K N 1.749 122.151 120.400 0.003 0.000 2.468 114 K HA 0.534 4.857 4.320 0.005 0.000 0.252 114 K C -1.613 174.987 176.600 -0.001 0.000 0.932 114 K CA -0.550 55.731 56.287 -0.009 0.000 0.794 114 K CB 2.251 34.727 32.500 -0.039 0.000 1.241 114 K HN 0.599 nan 8.250 nan 0.000 0.428 115 L N 3.476 124.687 121.223 -0.019 0.000 2.318 115 L HA 0.362 4.705 4.340 0.005 0.000 0.277 115 L C -0.523 176.331 176.870 -0.027 0.000 1.008 115 L CA -0.703 54.115 54.840 -0.037 0.000 0.846 115 L CB 0.999 42.992 42.059 -0.110 0.000 1.220 115 L HN 0.348 nan 8.230 nan 0.000 0.423 116 K N 2.036 122.425 120.400 -0.018 0.000 2.172 116 K HA 0.436 4.758 4.320 0.005 0.000 0.276 116 K C -0.354 176.244 176.600 -0.003 0.000 1.013 116 K CA -0.216 56.062 56.287 -0.014 0.000 0.913 116 K CB 2.322 34.809 32.500 -0.021 0.000 1.055 116 K HN 0.416 nan 8.250 nan 0.000 0.461 117 S N 0.754 116.459 115.700 0.008 0.000 2.664 117 S HA 0.124 4.597 4.470 0.005 0.000 0.304 117 S C 1.095 175.710 174.600 0.025 0.000 1.099 117 S CA -0.658 57.553 58.200 0.018 0.000 1.003 117 S CB 0.797 64.012 63.200 0.024 0.000 1.092 117 S HN 0.697 nan 8.310 nan 0.000 0.525 118 N N 1.405 120.120 118.700 0.026 0.000 2.223 118 N HA -0.107 4.636 4.740 0.005 0.000 0.185 118 N C 0.347 175.876 175.510 0.031 0.000 1.016 118 N CA 1.109 54.174 53.050 0.026 0.000 0.863 118 N CB -0.475 38.027 38.487 0.025 0.000 0.983 118 N HN 0.406 nan 8.380 nan 0.000 0.429 119 S N -0.261 115.460 115.700 0.035 0.000 2.430 119 S HA 0.081 4.554 4.470 0.005 0.000 0.282 119 S C 0.202 174.836 174.600 0.057 0.000 1.186 119 S CA -0.853 57.370 58.200 0.038 0.000 1.060 119 S CB 0.657 63.879 63.200 0.037 0.000 0.966 119 S HN 0.266 nan 8.310 nan 0.000 0.501 120 T N 2.563 117.157 114.554 0.066 0.000 2.946 120 T HA 0.041 4.394 4.350 0.005 0.000 0.311 120 T C 0.368 175.201 174.700 0.222 0.000 1.063 120 T CA 0.658 62.841 62.100 0.139 0.000 1.139 120 T CB -0.366 68.576 68.868 0.122 0.000 0.994 120 T HN 0.902 nan 8.240 nan 0.000 0.547 121 H N 0.937 120.007 119.070 0.001 0.000 2.958 121 H HA -0.093 4.466 4.556 0.005 0.000 0.274 121 H C -0.185 175.147 175.328 0.006 0.000 1.184 121 H CA 1.132 57.182 56.048 0.002 0.000 1.143 121 H CB -1.370 28.393 29.762 0.002 0.000 1.297 121 H HN 0.571 nan 8.280 nan 0.000 0.356 122 E N 0.479 120.737 120.200 0.097 0.000 3.170 122 E HA 0.275 4.627 4.350 0.005 0.000 0.212 122 E C 0.001 176.620 176.600 0.033 0.000 1.143 122 E CA -0.132 56.305 56.400 0.061 0.000 1.139 122 E CB 0.692 30.427 29.700 0.059 0.000 1.346 122 E HN 0.231 nan 8.360 nan 0.000 0.432 123 T N 1.144 115.707 114.554 0.014 0.000 2.928 123 T HA 0.414 4.767 4.350 0.005 0.000 0.284 123 T C 0.220 174.926 174.700 0.010 0.000 1.008 123 T CA -0.623 61.477 62.100 -0.001 0.000 1.057 123 T CB 1.252 70.104 68.868 -0.026 0.000 1.018 123 T HN 0.119 nan 8.240 nan 0.000 0.493 124 N N 0.472 119.177 118.700 0.008 0.000 2.238 124 N HA 0.689 5.431 4.740 0.005 0.000 0.302 124 N C -1.270 174.255 175.510 0.025 0.000 1.072 124 N CA -0.637 52.430 53.050 0.028 0.000 0.792 124 N CB 2.487 40.997 38.487 0.039 0.000 1.425 124 N HN 0.757 nan 8.380 nan 0.000 0.478 125 A N 1.094 123.944 122.820 0.049 0.000 2.604 125 A HA 0.663 4.986 4.320 0.005 0.000 0.295 125 A C -1.934 175.707 177.584 0.095 0.000 1.067 125 A CA -0.540 51.529 52.037 0.053 0.000 0.683 125 A CB 1.597 20.607 19.000 0.017 0.000 1.281 125 A HN 0.511 nan 8.150 nan 0.000 0.407 126 L N 1.397 122.691 121.223 0.119 0.000 2.410 126 L HA 0.878 5.220 4.340 0.005 0.000 0.270 126 L C -1.108 175.854 176.870 0.153 0.000 0.983 126 L CA -0.091 54.848 54.840 0.164 0.000 0.822 126 L CB 1.990 44.192 42.059 0.239 0.000 1.285 126 L HN 0.991 nan 8.230 nan 0.000 0.409 127 H N 4.313 123.379 119.070 -0.006 0.000 2.966 127 H HA 0.653 5.212 4.556 0.005 0.000 0.347 127 H C -1.876 173.377 175.328 -0.125 0.000 1.048 127 H CA -0.701 55.269 56.048 -0.130 0.000 1.295 127 H CB 1.154 30.832 29.762 -0.140 0.000 1.744 127 H HN 0.519 nan 8.280 nan 0.000 0.513 128 F N 3.089 122.537 119.950 -0.836 0.000 2.603 128 F HA 0.718 5.248 4.527 0.005 0.000 0.317 128 F C -1.498 173.713 175.800 -0.982 0.000 1.066 128 F CA -1.369 56.064 58.000 -0.944 0.000 0.941 128 F CB 1.987 40.394 39.000 -0.988 0.000 1.291 128 F HN 0.582 nan 8.300 nan 0.000 0.472 129 M N 3.204 122.410 119.600 -0.657 0.000 2.284 129 M HA 0.524 5.007 4.480 0.005 0.000 0.281 129 M C -2.583 173.429 176.300 -0.481 0.000 1.083 129 M CA -0.285 54.749 55.300 -0.443 0.000 0.965 129 M CB 1.770 34.198 32.600 -0.286 0.000 1.717 129 M HN 0.713 nan 8.290 nan 0.000 0.479 130 F N 4.008 123.956 119.950 -0.004 0.000 2.403 130 F HA 0.440 4.969 4.527 0.004 0.000 0.355 130 F C 0.779 176.433 175.800 -0.243 0.000 1.119 130 F CA -0.533 57.354 58.000 -0.188 0.000 1.007 130 F CB 1.092 39.883 39.000 -0.349 0.000 1.194 130 F HN 0.597 nan 8.300 nan 0.000 0.443 131 N N 1.650 120.312 118.700 -0.063 0.000 2.220 131 N HA 0.034 4.777 4.740 0.005 0.000 0.195 131 N C -0.490 174.980 175.510 -0.067 0.000 1.123 131 N CA 0.272 53.303 53.050 -0.032 0.000 0.874 131 N CB 0.651 39.141 38.487 0.004 0.000 0.995 131 N HN 0.602 nan 8.380 nan 0.000 0.498 132 Q N -0.132 119.573 119.800 -0.158 0.000 2.313 132 Q HA 0.320 4.663 4.340 0.005 0.000 0.255 132 Q C -1.850 174.069 176.000 -0.136 0.000 0.944 132 Q CA -0.348 55.411 55.803 -0.073 0.000 0.881 132 Q CB 0.776 29.520 28.738 0.011 0.000 1.375 132 Q HN -0.124 nan 8.270 nan 0.000 0.422 133 F N 1.142 121.181 119.950 0.147 0.000 2.385 133 F HA 0.606 5.135 4.527 0.003 0.000 0.336 133 F C 0.532 176.379 175.800 0.078 0.000 1.100 133 F CA -0.167 57.897 58.000 0.107 0.000 1.116 133 F CB 1.833 40.870 39.000 0.061 0.000 1.166 133 F HN 0.402 nan 8.300 nan 0.000 0.511 134 S N 1.816 117.664 115.700 0.245 0.000 2.690 134 S HA 0.257 4.730 4.470 0.005 0.000 0.291 134 S C 1.045 175.714 174.600 0.115 0.000 1.138 134 S CA -1.038 57.250 58.200 0.146 0.000 1.013 134 S CB 1.805 65.072 63.200 0.111 0.000 1.053 134 S HN 0.670 nan 8.310 nan 0.000 0.539 135 K N 0.262 120.708 120.400 0.077 0.000 2.283 135 K HA -0.093 4.230 4.320 0.005 0.000 0.202 135 K C -0.270 176.351 176.600 0.034 0.000 1.048 135 K CA 1.196 57.513 56.287 0.050 0.000 0.948 135 K CB 0.063 32.586 32.500 0.039 0.000 0.742 135 K HN 0.544 nan 8.250 nan 0.000 0.458 136 D N 0.733 121.155 120.400 0.036 0.000 2.613 136 D HA 0.027 4.670 4.640 0.005 0.000 0.312 136 D C -1.272 175.041 176.300 0.022 0.000 1.202 136 D CA -0.341 53.669 54.000 0.018 0.000 0.825 136 D CB 0.535 41.340 40.800 0.009 0.000 1.113 136 D HN -0.121 nan 8.370 nan 0.000 0.502 137 Q N 1.876 121.697 119.800 0.034 0.000 2.513 137 Q HA 0.132 4.475 4.340 0.005 0.000 0.227 137 Q C 1.014 177.011 176.000 -0.006 0.000 1.257 137 Q CA 0.264 56.095 55.803 0.047 0.000 0.915 137 Q CB 0.462 29.248 28.738 0.080 0.000 1.507 137 Q HN 0.211 nan 8.270 nan 0.000 0.543 138 K N 1.376 121.753 120.400 -0.038 0.000 2.280 138 K HA -0.138 4.185 4.320 0.005 0.000 0.202 138 K C 0.320 176.786 176.600 -0.224 0.000 1.047 138 K CA 1.353 57.565 56.287 -0.126 0.000 0.942 138 K CB 0.310 32.719 32.500 -0.151 0.000 0.739 138 K HN 0.630 nan 8.250 nan 0.000 0.457 139 D N 0.096 120.408 120.400 -0.146 0.000 2.319 139 D HA 0.007 4.649 4.640 0.005 0.000 0.230 139 D C 0.090 176.287 176.300 -0.170 0.000 1.094 139 D CA 0.200 54.060 54.000 -0.233 0.000 0.856 139 D CB -0.097 40.620 40.800 -0.139 0.000 0.915 139 D HN 0.053 nan 8.370 nan 0.000 0.517 140 L N 0.584 121.767 121.223 -0.065 0.000 2.362 140 L HA 0.439 4.782 4.340 0.005 0.000 0.275 140 L C -0.216 176.667 176.870 0.021 0.000 0.998 140 L CA -0.968 53.856 54.840 -0.028 0.000 0.820 140 L CB 2.538 44.566 42.059 -0.051 0.000 1.270 140 L HN -0.187 nan 8.230 nan 0.000 0.415 141 I N 4.511 125.099 120.570 0.030 0.000 2.291 141 I HA 0.177 4.350 4.170 0.005 0.000 0.292 141 I C -0.535 175.579 176.117 -0.005 0.000 1.064 141 I CA -0.357 60.957 61.300 0.023 0.000 1.269 141 I CB 0.829 38.813 38.000 -0.026 0.000 1.418 141 I HN 0.340 nan 8.210 nan 0.000 0.485 142 L N 7.745 128.958 121.223 -0.015 0.000 2.276 142 L HA 0.365 4.707 4.340 0.005 0.000 0.286 142 L C 0.028 176.877 176.870 -0.035 0.000 1.061 142 L CA 0.103 54.921 54.840 -0.036 0.000 0.807 142 L CB 0.859 42.890 42.059 -0.048 0.000 1.177 142 L HN 0.552 nan 8.230 nan 0.000 0.429 143 Q N 1.361 121.136 119.800 -0.042 0.000 2.416 143 Q HA 0.724 5.066 4.340 0.005 0.000 0.279 143 Q C 0.621 176.588 176.000 -0.056 0.000 1.101 143 Q CA -0.351 55.425 55.803 -0.046 0.000 0.830 143 Q CB 2.162 30.872 28.738 -0.048 0.000 1.402 143 Q HN 0.749 nan 8.270 nan 0.000 0.445 144 G N 1.494 110.260 108.800 -0.056 0.000 2.565 144 G HA2 -0.370 3.593 3.960 0.005 0.000 0.295 144 G HA3 -0.370 3.593 3.960 0.005 0.000 0.295 144 G C -0.060 174.811 174.900 -0.049 0.000 1.165 144 G CA 0.794 45.860 45.100 -0.057 0.000 0.977 144 G HN 0.732 nan 8.290 nan 0.000 0.546 145 D N 1.783 122.153 120.400 -0.050 0.000 2.398 145 D HA 0.559 5.202 4.640 0.005 0.000 0.210 145 D C 1.222 177.493 176.300 -0.049 0.000 1.094 145 D CA 0.748 54.722 54.000 -0.043 0.000 0.839 145 D CB 0.451 41.228 40.800 -0.037 0.000 0.963 145 D HN 0.814 nan 8.370 nan 0.000 0.506 146 A N 0.991 123.774 122.820 -0.062 0.000 2.540 146 A HA 0.448 4.771 4.320 0.005 0.000 0.239 146 A C 0.582 178.123 177.584 -0.073 0.000 1.061 146 A CA 0.314 52.303 52.037 -0.079 0.000 0.758 146 A CB -0.051 18.891 19.000 -0.096 0.000 0.991 146 A HN 0.182 nan 8.150 nan 0.000 0.502 147 T N -0.356 114.149 114.554 -0.082 0.000 2.889 147 T HA 0.729 5.082 4.350 0.005 0.000 0.315 147 T C -0.184 174.464 174.700 -0.086 0.000 1.291 147 T CA -0.162 61.899 62.100 -0.066 0.000 1.028 147 T CB 1.404 70.249 68.868 -0.038 0.000 1.235 147 T HN 1.173 nan 8.240 nan 0.000 0.491 148 T N -2.287 112.232 114.554 -0.059 0.000 2.804 148 T HA 0.797 5.150 4.350 0.005 0.000 0.272 148 T C 1.345 176.060 174.700 0.025 0.000 0.986 148 T CA -0.024 62.051 62.100 -0.041 0.000 0.999 148 T CB 0.998 69.854 68.868 -0.020 0.000 1.307 148 T HN 2.057 nan 8.240 nan 0.000 0.586 149 G N 0.272 109.123 108.800 0.085 0.000 2.458 149 G HA2 -0.287 3.676 3.960 0.005 0.000 0.237 149 G HA3 -0.287 3.676 3.960 0.005 0.000 0.237 149 G C 0.455 175.402 174.900 0.077 0.000 1.113 149 G CA 0.287 45.439 45.100 0.086 0.000 0.655 149 G HN 1.165 nan 8.290 nan 0.000 0.513 150 T N 2.615 117.204 114.554 0.059 0.000 2.734 150 T HA 0.382 4.735 4.350 0.005 0.000 0.269 150 T C 0.718 175.463 174.700 0.075 0.000 0.964 150 T CA 1.038 63.171 62.100 0.055 0.000 1.226 150 T CB -0.049 68.843 68.868 0.040 0.000 0.910 150 T HN 0.534 nan 8.240 nan 0.000 0.534 151 D N 2.446 122.890 120.400 0.073 0.000 3.059 151 D HA -0.227 4.416 4.640 0.005 0.000 0.220 151 D C 1.193 177.557 176.300 0.106 0.000 1.169 151 D CA 1.336 55.384 54.000 0.079 0.000 0.902 151 D CB -1.269 39.576 40.800 0.075 0.000 1.116 151 D HN 1.087 nan 8.370 nan 0.000 0.417 152 G N -0.396 108.479 108.800 0.126 0.000 2.159 152 G HA2 -0.300 3.663 3.960 0.005 0.000 0.256 152 G HA3 -0.300 3.663 3.960 0.005 0.000 0.256 152 G C 0.200 175.266 174.900 0.277 0.000 0.977 152 G CA 0.475 45.679 45.100 0.173 0.000 0.652 152 G HN 0.445 nan 8.290 nan 0.000 0.531 153 N N -0.599 118.245 118.700 0.239 0.000 2.518 153 N HA 0.670 5.413 4.740 0.005 0.000 0.284 153 N C -0.670 174.904 175.510 0.107 0.000 1.230 153 N CA -0.580 52.637 53.050 0.279 0.000 0.941 153 N CB 1.769 40.361 38.487 0.174 0.000 1.219 153 N HN 0.330 nan 8.380 nan 0.000 0.560 154 L N 0.826 121.971 121.223 -0.129 0.000 2.305 154 L HA 0.355 4.697 4.340 0.005 0.000 0.284 154 L C -0.582 176.174 176.870 -0.190 0.000 1.013 154 L CA -0.263 54.336 54.840 -0.402 0.000 0.819 154 L CB 0.809 42.248 42.059 -1.033 0.000 1.227 154 L HN 0.307 nan 8.230 nan 0.000 0.417 155 E N 6.155 126.280 120.200 -0.125 0.000 2.055 155 E HA 0.188 4.540 4.350 0.005 0.000 0.274 155 E C 0.785 177.332 176.600 -0.087 0.000 0.949 155 E CA -0.174 56.186 56.400 -0.066 0.000 0.775 155 E CB 1.519 31.203 29.700 -0.028 0.000 1.097 155 E HN 0.790 nan 8.360 nan 0.000 0.404 156 L N 1.483 122.654 121.223 -0.088 0.000 2.201 156 L HA -0.103 4.240 4.340 0.005 0.000 0.212 156 L C 1.376 178.208 176.870 -0.063 0.000 1.105 156 L CA 1.147 55.931 54.840 -0.094 0.000 0.775 156 L CB -0.285 41.714 42.059 -0.101 0.000 0.913 156 L HN 0.423 nan 8.230 nan 0.000 0.440 157 T N -3.584 110.947 114.554 -0.037 0.000 2.888 157 T HA 0.353 4.706 4.350 0.005 0.000 0.288 157 T C -0.273 174.417 174.700 -0.016 0.000 1.063 157 T CA -0.941 61.143 62.100 -0.026 0.000 1.010 157 T CB 2.118 70.979 68.868 -0.012 0.000 1.214 157 T HN -0.025 nan 8.240 nan 0.000 0.533 158 R N 0.901 121.393 120.500 -0.012 0.000 2.401 158 R HA 0.497 4.840 4.340 0.005 0.000 0.299 158 R C -0.367 175.936 176.300 0.005 0.000 1.064 158 R CA -0.420 55.676 56.100 -0.007 0.000 1.000 158 R CB -0.088 30.207 30.300 -0.010 0.000 0.973 158 R HN 0.676 nan 8.270 nan 0.000 0.438 159 V N 1.633 121.552 119.914 0.008 0.000 2.680 159 V HA 0.533 4.656 4.120 0.005 0.000 0.309 159 V C 0.076 176.178 176.094 0.013 0.000 1.052 159 V CA -0.929 61.380 62.300 0.016 0.000 0.908 159 V CB 1.723 33.560 31.823 0.024 0.000 1.001 159 V HN 0.917 nan 8.190 nan 0.000 0.431 160 S N 2.622 118.331 115.700 0.015 0.000 2.608 160 S HA 0.189 4.661 4.470 0.005 0.000 0.261 160 S C 1.515 176.124 174.600 0.015 0.000 1.314 160 S CA 0.166 58.373 58.200 0.013 0.000 0.992 160 S CB 0.972 64.180 63.200 0.014 0.000 0.935 160 S HN 1.846 nan 8.310 nan 0.000 0.564 161 S N 1.181 116.889 115.700 0.013 0.000 2.400 161 S HA -0.243 4.230 4.470 0.005 0.000 0.232 161 S C 1.625 176.235 174.600 0.018 0.000 1.025 161 S CA 1.221 59.429 58.200 0.015 0.000 0.993 161 S CB -1.103 62.105 63.200 0.012 0.000 0.808 161 S HN 0.918 nan 8.310 nan 0.000 0.478 162 N N 1.399 120.109 118.700 0.017 0.000 2.457 162 N HA 0.102 4.845 4.740 0.005 0.000 0.180 162 N C 1.439 176.963 175.510 0.023 0.000 1.050 162 N CA 1.134 54.195 53.050 0.019 0.000 0.906 162 N CB -0.197 38.301 38.487 0.018 0.000 0.968 162 N HN 0.671 nan 8.380 nan 0.000 0.445 163 G N -0.215 108.600 108.800 0.025 0.000 2.284 163 G HA2 -0.213 3.749 3.960 0.005 0.000 0.201 163 G HA3 -0.213 3.749 3.960 0.005 0.000 0.201 163 G C -0.245 174.674 174.900 0.032 0.000 0.998 163 G CA 0.010 45.127 45.100 0.030 0.000 0.651 163 G HN 0.362 nan 8.290 nan 0.000 0.489 164 S N 4.119 119.837 115.700 0.029 0.000 2.525 164 S HA 0.437 4.910 4.470 0.005 0.000 0.285 164 S C -1.742 172.877 174.600 0.032 0.000 1.283 164 S CA -0.146 58.073 58.200 0.032 0.000 1.072 164 S CB 1.305 64.522 63.200 0.028 0.000 0.867 164 S HN 0.470 nan 8.310 nan 0.000 0.492 165 P HA 0.203 nan 4.420 nan 0.000 0.274 165 P C -0.919 176.399 177.300 0.030 0.000 1.231 165 P CA -0.510 62.612 63.100 0.038 0.000 0.790 165 P CB 0.580 32.311 31.700 0.052 0.000 0.951 166 Q N 0.459 120.272 119.800 0.020 0.000 2.282 166 Q HA 0.572 4.915 4.340 0.005 0.000 0.260 166 Q C 0.625 176.628 176.000 0.005 0.000 0.964 166 Q CA -0.291 55.518 55.803 0.010 0.000 0.880 166 Q CB 1.253 29.992 28.738 0.001 0.000 1.286 166 Q HN 0.568 nan 8.270 nan 0.000 0.445 167 G N 0.245 109.042 108.800 -0.004 0.000 2.599 167 G HA2 0.327 4.289 3.960 0.005 0.000 0.264 167 G HA3 0.327 4.289 3.960 0.005 0.000 0.264 167 G C -0.297 174.586 174.900 -0.028 0.000 1.200 167 G CA -0.269 44.820 45.100 -0.017 0.000 0.896 167 G HN 0.710 nan 8.290 nan 0.000 0.536 168 S N -1.669 114.009 115.700 -0.037 0.000 3.581 168 S HA -0.176 4.297 4.470 0.005 0.000 0.354 168 S C 0.464 175.045 174.600 -0.032 0.000 1.059 168 S CA 1.028 59.205 58.200 -0.039 0.000 1.060 168 S CB -1.456 61.718 63.200 -0.044 0.000 0.908 168 S HN 1.005 nan 8.310 nan 0.000 0.475 169 S N -0.473 115.211 115.700 -0.027 0.000 2.568 169 S HA 0.856 5.328 4.470 0.005 0.000 0.302 169 S C -0.652 173.928 174.600 -0.033 0.000 1.082 169 S CA -0.267 57.916 58.200 -0.028 0.000 1.009 169 S CB 2.084 65.272 63.200 -0.020 0.000 1.069 169 S HN 0.735 nan 8.310 nan 0.000 0.500 170 V N 2.539 122.427 119.914 -0.042 0.000 2.924 170 V HA 0.846 4.969 4.120 0.005 0.000 0.300 170 V C -0.182 175.873 176.094 -0.064 0.000 1.227 170 V CA 0.361 62.628 62.300 -0.056 0.000 0.954 170 V CB 1.561 33.344 31.823 -0.066 0.000 1.055 170 V HN 1.105 nan 8.190 nan 0.000 0.429 171 G N 4.955 113.711 108.800 -0.073 0.000 2.695 171 G HA2 0.858 4.821 3.960 0.005 0.000 0.290 171 G HA3 0.858 4.821 3.960 0.005 0.000 0.290 171 G C -1.592 173.256 174.900 -0.087 0.000 1.410 171 G CA -0.822 44.232 45.100 -0.077 0.000 0.844 171 G HN 0.778 nan 8.290 nan 0.000 0.478 172 R N -1.434 119.021 120.500 -0.075 0.000 2.781 172 R HA 0.772 5.115 4.340 0.005 0.000 0.269 172 R C -1.392 174.875 176.300 -0.054 0.000 1.025 172 R CA -0.768 55.308 56.100 -0.041 0.000 0.914 172 R CB 2.515 32.815 30.300 0.001 0.000 1.236 172 R HN 0.945 nan 8.270 nan 0.000 0.465 173 A N 1.713 124.498 122.820 -0.058 0.000 2.437 173 A HA 0.672 4.994 4.320 0.005 0.000 0.293 173 A C -1.758 175.803 177.584 -0.039 0.000 1.038 173 A CA -0.519 51.471 52.037 -0.079 0.000 0.708 173 A CB 0.992 19.886 19.000 -0.177 0.000 1.251 173 A HN 0.349 nan 8.150 nan 0.000 0.409 174 L N 1.905 123.154 121.223 0.044 0.000 2.386 174 L HA 0.583 4.926 4.340 0.005 0.000 0.271 174 L C -0.326 176.621 176.870 0.128 0.000 0.993 174 L CA -0.358 54.522 54.840 0.067 0.000 0.819 174 L CB 1.654 43.719 42.059 0.010 0.000 1.294 174 L HN 0.705 nan 8.230 nan 0.000 0.414 175 F N 1.153 121.107 119.950 0.005 0.000 2.529 175 F HA 0.025 4.554 4.527 0.004 0.000 0.365 175 F C 1.181 176.945 175.800 -0.061 0.000 1.102 175 F CA 0.191 58.090 58.000 -0.168 0.000 1.271 175 F CB 0.478 39.182 39.000 -0.493 0.000 1.120 175 F HN 0.526 nan 8.300 nan 0.000 0.579 176 Y N 4.402 124.196 120.300 -0.842 0.000 2.151 176 Y HA -0.048 4.505 4.550 0.005 0.000 0.284 176 Y C 1.179 176.842 175.900 -0.394 0.000 1.166 176 Y CA 1.502 59.266 58.100 -0.561 0.000 1.163 176 Y CB -0.469 37.648 38.460 -0.571 0.000 0.974 176 Y HN 0.571 nan 8.280 nan 0.000 0.511 177 A N 0.869 123.479 122.820 -0.349 0.000 2.328 177 A HA 0.415 4.738 4.320 0.005 0.000 0.284 177 A C -2.448 175.241 177.584 0.175 0.000 1.160 177 A CA -1.520 50.532 52.037 0.024 0.000 0.818 177 A CB -0.173 18.969 19.000 0.237 0.000 1.087 177 A HN 0.154 nan 8.150 nan 0.000 0.504 178 P HA 0.240 nan 4.420 nan 0.000 0.269 178 P C -0.785 176.744 177.300 0.383 0.000 1.209 178 P CA 0.007 63.236 63.100 0.215 0.000 0.776 178 P CB 0.727 32.526 31.700 0.165 0.000 0.876 179 V N 2.760 122.865 119.914 0.318 0.000 2.417 179 V HA 0.155 4.277 4.120 0.005 0.000 0.291 179 V C 0.272 176.440 176.094 0.124 0.000 1.024 179 V CA -0.408 62.041 62.300 0.248 0.000 0.861 179 V CB 0.965 32.879 31.823 0.151 0.000 0.985 179 V HN 0.582 nan 8.190 nan 0.000 0.436 180 H N 4.309 123.195 119.070 -0.307 0.000 3.092 180 H HA 0.193 4.752 4.556 0.004 0.000 0.263 180 H C 1.069 176.168 175.328 -0.382 0.000 1.611 180 H CA -0.552 54.953 56.048 -0.905 0.000 1.457 180 H CB 0.584 29.591 29.762 -1.258 0.000 1.731 180 H HN 0.661 nan 8.280 nan 0.000 0.532 181 I N 5.360 125.890 120.570 -0.067 0.000 2.850 181 I HA -0.123 4.050 4.170 0.005 0.000 0.266 181 I C -0.190 176.067 176.117 0.234 0.000 1.257 181 I CA 0.710 62.083 61.300 0.122 0.000 1.465 181 I CB -0.202 37.927 38.000 0.216 0.000 1.091 181 I HN 0.579 nan 8.210 nan 0.000 0.467 182 W N 0.940 122.149 121.300 -0.152 0.000 3.979 182 W HA 0.278 4.940 4.660 0.004 0.000 0.265 182 W C -1.747 174.633 176.519 -0.233 0.000 1.273 182 W CA -0.966 56.282 57.345 -0.161 0.000 1.231 182 W CB -0.439 29.014 29.460 -0.011 0.000 1.236 182 W HN 0.119 nan 8.180 nan 0.000 0.564 183 E N 1.268 121.429 120.200 -0.064 0.000 2.212 183 E HA 0.505 4.858 4.350 0.005 0.000 0.268 183 E C 0.375 177.135 176.600 0.267 0.000 0.902 183 E CA -0.819 55.525 56.400 -0.092 0.000 0.779 183 E CB 2.347 31.925 29.700 -0.203 0.000 1.172 183 E HN 0.245 nan 8.360 nan 0.000 0.409 184 S N 1.763 117.633 115.700 0.284 0.000 2.421 184 S HA -0.180 4.293 4.470 0.005 0.000 0.239 184 S C 1.007 175.738 174.600 0.219 0.000 1.054 184 S CA 1.728 60.149 58.200 0.369 0.000 1.035 184 S CB -0.172 63.182 63.200 0.256 0.000 0.840 184 S HN 0.542 nan 8.310 nan 0.000 0.475 185 S N 0.342 116.128 115.700 0.144 0.000 2.809 185 S HA 0.570 5.043 4.470 0.005 0.000 0.248 185 S C 0.011 174.652 174.600 0.068 0.000 1.071 185 S CA -0.409 57.847 58.200 0.094 0.000 1.059 185 S CB 0.674 63.918 63.200 0.074 0.000 0.923 185 S HN 0.535 nan 8.310 nan 0.000 0.516 186 A N 0.661 123.526 122.820 0.077 0.000 2.363 186 A HA 0.554 4.876 4.320 0.005 0.000 0.270 186 A C 1.250 178.856 177.584 0.037 0.000 1.121 186 A CA -0.324 51.739 52.037 0.044 0.000 0.800 186 A CB 0.551 19.575 19.000 0.040 0.000 1.052 186 A HN 0.309 nan 8.150 nan 0.000 0.493 187 V N 2.800 122.726 119.914 0.020 0.000 2.649 187 V HA 0.091 4.214 4.120 0.005 0.000 0.248 187 V C 0.303 176.395 176.094 -0.003 0.000 1.054 187 V CA 1.782 64.087 62.300 0.009 0.000 1.073 187 V CB -0.026 31.799 31.823 0.005 0.000 0.699 187 V HN 0.659 nan 8.190 nan 0.000 0.463 188 V N -0.101 119.812 119.914 -0.002 0.000 2.932 188 V HA 0.883 5.006 4.120 0.005 0.000 0.307 188 V C -0.567 175.531 176.094 0.007 0.000 1.147 188 V CA -0.236 62.056 62.300 -0.014 0.000 0.951 188 V CB 1.230 33.032 31.823 -0.035 0.000 1.031 188 V HN 0.283 nan 8.190 nan 0.000 0.426 189 A N 2.752 125.589 122.820 0.027 0.000 2.398 189 A HA 1.007 5.329 4.320 0.005 0.000 0.301 189 A C -0.404 177.237 177.584 0.095 0.000 1.041 189 A CA -0.130 51.959 52.037 0.086 0.000 0.711 189 A CB 1.888 20.988 19.000 0.166 0.000 1.240 189 A HN 1.677 nan 8.150 nan 0.000 0.420 190 S N 0.747 116.506 115.700 0.099 0.000 2.537 190 S HA 0.853 5.325 4.470 0.005 0.000 0.271 190 S C -0.806 173.851 174.600 0.095 0.000 1.148 190 S CA -0.692 57.534 58.200 0.043 0.000 0.868 190 S CB 0.960 64.106 63.200 -0.091 0.000 1.115 190 S HN 1.807 nan 8.310 nan 0.000 0.461 191 F N -0.614 119.352 119.950 0.027 0.000 2.629 191 F HA 0.926 5.455 4.527 0.005 0.000 0.316 191 F C -0.700 174.990 175.800 -0.184 0.000 1.081 191 F CA -0.908 56.995 58.000 -0.161 0.000 0.954 191 F CB 1.555 40.497 39.000 -0.098 0.000 1.337 191 F HN 0.861 nan 8.300 nan 0.000 0.474 192 E N 1.311 121.471 120.200 -0.067 0.000 2.291 192 E HA 0.691 5.044 4.350 0.005 0.000 0.276 192 E C -1.976 174.561 176.600 -0.106 0.000 0.896 192 E CA -0.923 55.394 56.400 -0.138 0.000 0.774 192 E CB 2.005 31.613 29.700 -0.152 0.000 1.227 192 E HN 1.140 nan 8.360 nan 0.000 0.413 193 A N 2.866 125.642 122.820 -0.073 0.000 2.365 193 A HA 0.832 5.155 4.320 0.005 0.000 0.318 193 A C -0.887 176.794 177.584 0.162 0.000 1.091 193 A CA -0.506 51.576 52.037 0.075 0.000 0.763 193 A CB 2.034 20.915 19.000 -0.198 0.000 1.248 193 A HN 0.489 nan 8.150 nan 0.000 0.442 194 T N 1.734 116.524 114.554 0.393 0.000 2.952 194 T HA 0.681 5.034 4.350 0.005 0.000 0.305 194 T C -1.077 173.965 174.700 0.571 0.000 1.064 194 T CA -0.213 62.121 62.100 0.391 0.000 1.008 194 T CB 0.820 69.871 68.868 0.306 0.000 1.078 194 T HN 1.092 nan 8.240 nan 0.000 0.459 195 F N -0.798 119.326 119.950 0.291 0.000 2.641 195 F HA 0.773 5.302 4.527 0.004 0.000 0.308 195 F C -0.470 175.519 175.800 0.314 0.000 1.105 195 F CA -1.163 57.036 58.000 0.331 0.000 0.964 195 F CB 0.982 40.154 39.000 0.287 0.000 1.294 195 F HN 0.534 nan 8.300 nan 0.000 0.442 196 T N 0.902 115.735 114.554 0.466 0.000 2.823 196 T HA 0.820 5.173 4.350 0.005 0.000 0.279 196 T C -0.971 173.995 174.700 0.444 0.000 0.998 196 T CA -0.526 61.752 62.100 0.297 0.000 0.994 196 T CB 1.559 70.519 68.868 0.153 0.000 0.960 196 T HN 0.911 nan 8.240 nan 0.000 0.448 197 F N 0.663 120.732 119.950 0.198 0.000 2.629 197 F HA 0.834 5.363 4.527 0.004 0.000 0.316 197 F C -1.714 174.200 175.800 0.191 0.000 1.081 197 F CA -2.111 56.022 58.000 0.221 0.000 0.954 197 F CB 1.631 40.794 39.000 0.271 0.000 1.337 197 F HN 0.666 nan 8.300 nan 0.000 0.474 198 L N 3.225 124.613 121.223 0.274 0.000 2.404 198 L HA 0.631 4.973 4.340 0.005 0.000 0.272 198 L C -1.675 175.366 176.870 0.285 0.000 0.980 198 L CA -0.548 54.404 54.840 0.186 0.000 0.836 198 L CB 1.507 43.645 42.059 0.133 0.000 1.238 198 L HN 0.727 nan 8.230 nan 0.000 0.408 199 I N 5.779 126.539 120.570 0.317 0.000 2.439 199 I HA 0.391 4.564 4.170 0.005 0.000 0.285 199 I C -0.887 175.341 176.117 0.184 0.000 1.021 199 I CA -0.496 60.977 61.300 0.287 0.000 1.091 199 I CB 1.776 40.014 38.000 0.398 0.000 1.242 199 I HN 0.503 nan 8.210 nan 0.000 0.439 200 K N 3.759 124.237 120.400 0.131 0.000 2.525 200 K HA 0.725 5.048 4.320 0.005 0.000 0.254 200 K C -1.217 175.428 176.600 0.075 0.000 0.934 200 K CA -0.720 55.617 56.287 0.084 0.000 0.802 200 K CB 2.133 34.673 32.500 0.067 0.000 1.295 200 K HN 0.460 nan 8.250 nan 0.000 0.433 201 S N 0.930 116.665 115.700 0.058 0.000 2.561 201 S HA 0.422 4.895 4.470 0.005 0.000 0.303 201 S C -2.642 171.987 174.600 0.049 0.000 1.110 201 S CA -1.586 56.652 58.200 0.063 0.000 1.034 201 S CB 1.513 64.760 63.200 0.077 0.000 1.010 201 S HN 0.491 nan 8.310 nan 0.000 0.482 202 P HA 0.256 nan 4.420 nan 0.000 0.228 202 P C -0.986 176.348 177.300 0.056 0.000 1.748 202 P CA 0.349 63.476 63.100 0.045 0.000 0.909 202 P CB -0.553 31.174 31.700 0.045 0.000 1.882 203 D N -3.313 117.120 120.400 0.056 0.000 2.983 203 D HA -0.031 4.612 4.640 0.005 0.000 0.269 203 D C -0.616 175.702 176.300 0.030 0.000 1.121 203 D CA -0.545 53.502 54.000 0.079 0.000 0.724 203 D CB 0.202 41.090 40.800 0.147 0.000 1.381 203 D HN -0.275 nan 8.370 nan 0.000 0.442 204 S N -0.108 115.575 115.700 -0.028 0.000 2.954 204 S HA 0.039 4.512 4.470 0.005 0.000 0.234 204 S C -0.389 173.801 174.600 -0.683 0.000 0.978 204 S CA 0.108 58.136 58.200 -0.288 0.000 1.045 204 S CB -0.832 62.174 63.200 -0.324 0.000 0.807 204 S HN 0.335 nan 8.310 nan 0.000 0.508 205 H N 1.000 120.045 119.070 -0.041 0.000 2.488 205 H HA 0.290 4.849 4.556 0.004 0.000 0.237 205 H C -2.770 172.540 175.328 -0.030 0.000 1.395 205 H CA -1.459 54.511 56.048 -0.129 0.000 1.491 205 H CB 0.796 30.342 29.762 -0.360 0.000 1.567 205 H HN 0.175 nan 8.280 nan 0.000 0.508 206 P HA 0.578 nan 4.420 nan 0.000 0.279 206 P C -0.668 176.743 177.300 0.186 0.000 1.252 206 P CA -0.471 62.700 63.100 0.119 0.000 0.811 206 P CB 2.194 33.940 31.700 0.077 0.000 1.035 207 A N 1.183 124.112 122.820 0.181 0.000 2.586 207 A HA 0.318 4.641 4.320 0.005 0.000 0.298 207 A C -0.323 177.333 177.584 0.121 0.000 1.013 207 A CA -0.478 51.668 52.037 0.181 0.000 0.707 207 A CB 0.246 19.317 19.000 0.119 0.000 1.276 207 A HN 0.476 nan 8.150 nan 0.000 0.414 208 D N -0.001 120.460 120.400 0.101 0.000 2.454 208 D HA 0.418 5.060 4.640 0.005 0.000 0.214 208 D C 0.791 177.173 176.300 0.138 0.000 1.088 208 D CA 1.536 55.609 54.000 0.122 0.000 0.855 208 D CB 1.408 42.251 40.800 0.071 0.000 1.025 208 D HN 1.487 nan 8.370 nan 0.000 0.502 209 G N 0.607 109.477 108.800 0.116 0.000 2.369 209 G HA2 0.155 4.118 3.960 0.005 0.000 0.307 209 G HA3 0.155 4.118 3.960 0.005 0.000 0.307 209 G C -1.686 173.246 174.900 0.052 0.000 1.327 209 G CA -0.899 44.267 45.100 0.110 0.000 0.963 209 G HN 0.015 nan 8.290 nan 0.000 0.590 210 I N 0.159 120.736 120.570 0.012 0.000 2.785 210 I HA 0.783 4.956 4.170 0.005 0.000 0.302 210 I C 0.255 176.345 176.117 -0.044 0.000 1.069 210 I CA -0.990 60.281 61.300 -0.047 0.000 1.045 210 I CB 2.203 40.141 38.000 -0.104 0.000 1.236 210 I HN 1.217 nan 8.210 nan 0.000 0.429 211 A N 3.956 126.746 122.820 -0.049 0.000 2.547 211 A HA 0.629 4.951 4.320 0.005 0.000 0.297 211 A C -1.627 175.972 177.584 0.025 0.000 1.056 211 A CA -0.404 51.649 52.037 0.028 0.000 0.688 211 A CB 1.380 20.412 19.000 0.054 0.000 1.282 211 A HN 0.575 nan 8.150 nan 0.000 0.400 212 F N 3.533 123.453 119.950 -0.050 0.000 2.411 212 F HA 0.705 5.235 4.527 0.004 0.000 0.355 212 F C -0.690 175.130 175.800 0.033 0.000 1.117 212 F CA -0.989 56.940 58.000 -0.119 0.000 1.139 212 F CB 0.471 39.496 39.000 0.041 0.000 1.120 212 F HN 0.551 nan 8.300 nan 0.000 0.493 213 F N 5.782 125.310 119.950 -0.703 0.000 2.577 213 F HA 0.815 5.344 4.527 0.004 0.000 0.318 213 F C -1.762 173.659 175.800 -0.633 0.000 1.065 213 F CA -1.617 56.066 58.000 -0.529 0.000 0.929 213 F CB 1.121 39.913 39.000 -0.347 0.000 1.237 213 F HN 0.243 nan 8.300 nan 0.000 0.468 214 I N 3.025 123.459 120.570 -0.226 0.000 2.436 214 I HA 0.590 4.762 4.170 0.005 0.000 0.289 214 I C -0.596 175.548 176.117 0.045 0.000 1.010 214 I CA -0.382 60.793 61.300 -0.207 0.000 1.098 214 I CB 1.996 39.910 38.000 -0.144 0.000 1.266 214 I HN 0.939 nan 8.210 nan 0.000 0.434 215 S N 4.406 120.146 115.700 0.067 0.000 2.776 215 S HA 0.489 4.962 4.470 0.005 0.000 0.292 215 S C -1.027 173.615 174.600 0.070 0.000 1.187 215 S CA -1.156 57.104 58.200 0.101 0.000 0.834 215 S CB 1.413 64.705 63.200 0.153 0.000 1.199 215 S HN 0.644 nan 8.310 nan 0.000 0.514 216 N N 0.267 119.002 118.700 0.059 0.000 2.479 216 N HA 0.153 4.895 4.740 0.005 0.000 0.257 216 N C 1.134 176.664 175.510 0.033 0.000 1.232 216 N CA -0.448 52.633 53.050 0.052 0.000 0.920 216 N CB 0.618 39.129 38.487 0.039 0.000 1.105 216 N HN 0.672 nan 8.380 nan 0.000 0.444 217 I N 0.254 120.840 120.570 0.025 0.000 2.185 217 I HA -0.332 3.841 4.170 0.005 0.000 0.246 217 I C 1.404 177.500 176.117 -0.034 0.000 1.088 217 I CA 1.701 62.996 61.300 -0.009 0.000 1.347 217 I CB -0.450 37.532 38.000 -0.030 0.000 1.041 217 I HN 0.650 nan 8.210 nan 0.000 0.415 218 D N 0.392 120.772 120.400 -0.033 0.000 2.344 218 D HA -0.024 4.619 4.640 0.005 0.000 0.242 218 D C 0.671 176.947 176.300 -0.039 0.000 1.159 218 D CA 0.052 54.026 54.000 -0.044 0.000 0.859 218 D CB -0.079 40.695 40.800 -0.043 0.000 0.925 218 D HN 0.082 nan 8.370 nan 0.000 0.510 219 S N 0.606 116.290 115.700 -0.026 0.000 2.533 219 S HA 0.270 4.743 4.470 0.005 0.000 0.282 219 S C 0.003 174.565 174.600 -0.064 0.000 1.304 219 S CA -0.434 57.739 58.200 -0.044 0.000 1.063 219 S CB 0.352 63.541 63.200 -0.018 0.000 0.881 219 S HN 0.418 nan 8.310 nan 0.000 0.493 220 S N 4.582 120.226 115.700 -0.094 0.000 2.549 220 S HA 0.535 5.008 4.470 0.005 0.000 0.280 220 S C -0.413 174.107 174.600 -0.134 0.000 1.109 220 S CA -1.027 57.115 58.200 -0.098 0.000 0.905 220 S CB 0.609 63.766 63.200 -0.073 0.000 1.081 220 S HN 0.698 nan 8.310 nan 0.000 0.477 221 I N 2.489 122.976 120.570 -0.138 0.000 2.919 221 I HA 0.066 4.238 4.170 0.005 0.000 0.299 221 I C -2.072 173.972 176.117 -0.122 0.000 1.221 221 I CA -0.779 60.427 61.300 -0.155 0.000 1.424 221 I CB -0.412 37.511 38.000 -0.127 0.000 1.358 221 I HN 0.455 nan 8.210 nan 0.000 0.551 222 P HA 0.116 nan 4.420 nan 0.000 0.272 222 P C -0.642 176.618 177.300 -0.067 0.000 1.223 222 P CA -0.299 62.748 63.100 -0.087 0.000 0.784 222 P CB 0.617 32.266 31.700 -0.084 0.000 0.923 223 S N 1.184 116.855 115.700 -0.047 0.000 2.549 223 S HA 0.379 4.852 4.470 0.005 0.000 0.279 223 S C 1.373 175.954 174.600 -0.032 0.000 1.321 223 S CA 0.690 58.867 58.200 -0.039 0.000 1.054 223 S CB -0.125 63.056 63.200 -0.031 0.000 0.899 223 S HN 0.912 nan 8.310 nan 0.000 0.497 224 G N 2.057 110.837 108.800 -0.032 0.000 2.168 224 G HA2 -0.318 3.644 3.960 0.005 0.000 0.257 224 G HA3 -0.318 3.644 3.960 0.005 0.000 0.257 224 G C 0.685 175.572 174.900 -0.022 0.000 0.997 224 G CA 0.468 45.552 45.100 -0.026 0.000 0.708 224 G HN 1.028 nan 8.290 nan 0.000 0.520 225 S N -0.347 115.334 115.700 -0.033 0.000 2.650 225 S HA 0.269 4.742 4.470 0.005 0.000 0.219 225 S C 1.434 176.016 174.600 -0.030 0.000 0.960 225 S CA 1.000 59.182 58.200 -0.029 0.000 0.925 225 S CB -0.248 62.912 63.200 -0.066 0.000 0.775 225 S HN 1.427 nan 8.310 nan 0.000 0.525 226 T N -0.960 113.575 114.554 -0.032 0.000 2.652 226 T HA 0.537 4.889 4.350 0.005 0.000 0.319 226 T C 1.471 176.160 174.700 -0.018 0.000 1.029 226 T CA -0.100 61.981 62.100 -0.032 0.000 0.990 226 T CB -0.627 68.219 68.868 -0.036 0.000 1.098 226 T HN 1.028 nan 8.240 nan 0.000 0.520 227 G N 1.817 110.604 108.800 -0.022 0.000 2.652 227 G HA2 -0.448 3.515 3.960 0.005 0.000 0.318 227 G HA3 -0.448 3.515 3.960 0.005 0.000 0.318 227 G C 0.913 175.821 174.900 0.014 0.000 1.295 227 G CA 1.519 46.607 45.100 -0.020 0.000 0.999 227 G HN 1.305 nan 8.290 nan 0.000 0.548 228 R N 0.300 120.815 120.500 0.025 0.000 2.226 228 R HA 0.017 4.360 4.340 0.005 0.000 0.246 228 R C 2.372 178.727 176.300 0.091 0.000 1.161 228 R CA 2.328 58.473 56.100 0.074 0.000 0.997 228 R CB -0.534 29.812 30.300 0.077 0.000 0.870 228 R HN 0.496 nan 8.270 nan 0.000 0.465 229 L N 0.861 122.130 121.223 0.077 0.000 2.592 229 L HA 0.211 4.554 4.340 0.005 0.000 0.227 229 L C 0.534 177.472 176.870 0.112 0.000 1.127 229 L CA -0.053 54.864 54.840 0.128 0.000 0.884 229 L CB -0.178 41.944 42.059 0.105 0.000 1.065 229 L HN 0.185 nan 8.230 nan 0.000 0.457 230 L N 0.443 121.696 121.223 0.051 0.000 4.312 230 L HA -0.320 4.023 4.340 0.005 0.000 0.427 230 L C 1.212 178.024 176.870 -0.097 0.000 1.149 230 L CA 0.562 55.400 54.840 -0.002 0.000 0.978 230 L CB -2.354 39.725 42.059 0.034 0.000 1.963 230 L HN 0.528 nan 8.230 nan 0.000 0.970 231 G N -1.524 107.208 108.800 -0.114 0.000 2.143 231 G HA2 -0.315 3.647 3.960 0.005 0.000 0.248 231 G HA3 -0.315 3.647 3.960 0.005 0.000 0.248 231 G C 0.621 175.308 174.900 -0.354 0.000 0.991 231 G CA 0.499 45.481 45.100 -0.195 0.000 0.689 231 G HN 0.418 nan 8.290 nan 0.000 0.522 232 L N -2.204 118.772 121.223 -0.411 0.000 2.515 232 L HA 0.467 4.810 4.340 0.005 0.000 0.202 232 L C 0.987 177.368 176.870 -0.815 0.000 1.056 232 L CA 0.182 54.542 54.840 -0.800 0.000 0.847 232 L CB 0.074 41.444 42.059 -1.148 0.000 1.131 232 L HN 0.135 nan 8.230 nan 0.000 0.484 233 F N 0.321 120.200 119.950 -0.119 0.000 2.470 233 F HA 0.377 4.907 4.527 0.005 0.000 0.329 233 F C -1.529 174.230 175.800 -0.068 0.000 1.072 233 F CA -2.149 55.801 58.000 -0.082 0.000 0.989 233 F CB 0.178 39.146 39.000 -0.054 0.000 1.193 233 F HN -0.249 nan 8.300 nan 0.000 0.481 234 P HA 0.032 nan 4.420 nan 0.000 0.240 234 P C -0.970 176.364 177.300 0.056 0.000 1.190 234 P CA 0.863 63.995 63.100 0.054 0.000 0.781 234 P CB 0.147 31.868 31.700 0.035 0.000 0.931 235 D N -2.306 118.144 120.400 0.084 0.000 2.725 235 D HA 0.388 5.031 4.640 0.005 0.000 0.292 235 D C -1.028 175.280 176.300 0.014 0.000 1.288 235 D CA -0.918 53.106 54.000 0.041 0.000 0.784 235 D CB -0.011 40.801 40.800 0.019 0.000 1.308 235 D HN -0.169 nan 8.370 nan 0.000 0.429 236 A N 0.434 123.247 122.820 -0.012 0.000 3.163 236 A HA 0.354 4.677 4.320 0.005 0.000 0.283 236 A C -0.330 177.215 177.584 -0.065 0.000 1.412 236 A CA -0.447 51.562 52.037 -0.048 0.000 1.053 236 A CB -1.412 17.576 19.000 -0.020 0.000 1.082 236 A HN 0.446 nan 8.150 nan 0.000 0.639 237 N N 0.000 118.654 118.700 -0.077 0.000 1.763 237 N HA 0.000 4.743 4.740 0.005 0.000 0.220 237 N CA 0.000 53.010 53.050 -0.067 0.000 0.885 237 N CB 0.000 38.463 38.487 -0.039 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667