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 1qdo_1_B 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 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 D N 1.788 122.188 120.400 0.000 0.000 2.372 2 D HA 0.413 5.016 4.640 -0.061 0.000 0.243 2 D C 0.253 176.573 176.300 0.034 0.000 1.121 2 D CA 0.781 54.780 54.000 -0.001 0.000 0.898 2 D CB 0.949 41.715 40.800 -0.057 0.000 1.202 2 D HN 0.367 nan 8.370 nan 0.000 0.428 3 T N 2.000 116.584 114.554 0.049 0.000 2.753 3 T HA 0.473 4.786 4.350 -0.061 0.000 0.297 3 T C 0.390 175.139 174.700 0.083 0.000 0.981 3 T CA -0.450 61.699 62.100 0.083 0.000 0.956 3 T CB 0.292 69.218 68.868 0.096 0.000 0.936 3 T HN 0.152 nan 8.240 nan 0.000 0.463 4 I N 3.371 124.007 120.570 0.111 0.000 2.465 4 I HA 0.490 4.624 4.170 -0.061 0.000 0.291 4 I C -0.682 175.542 176.117 0.177 0.000 1.014 4 I CA -1.102 60.252 61.300 0.090 0.000 1.093 4 I CB 2.122 40.041 38.000 -0.135 0.000 1.267 4 I HN 0.270 nan 8.210 nan 0.000 0.431 5 V N 5.533 125.537 119.914 0.149 0.000 2.487 5 V HA 0.835 4.919 4.120 -0.061 0.000 0.298 5 V C -0.099 176.094 176.094 0.166 0.000 1.028 5 V CA -0.344 62.058 62.300 0.169 0.000 0.860 5 V CB 1.483 33.394 31.823 0.146 0.000 0.991 5 V HN 0.865 nan 8.190 nan 0.000 0.427 6 A N 4.063 127.006 122.820 0.206 0.000 2.594 6 A HA 0.940 5.223 4.320 -0.061 0.000 0.291 6 A C -1.521 176.207 177.584 0.240 0.000 1.105 6 A CA -0.628 51.531 52.037 0.203 0.000 0.694 6 A CB 2.309 21.405 19.000 0.161 0.000 1.291 6 A HN 0.633 nan 8.150 nan 0.000 0.410 7 V N 2.276 122.353 119.914 0.271 0.000 2.380 7 V HA 0.366 4.449 4.120 -0.061 0.000 0.286 7 V C -0.130 176.073 176.094 0.182 0.000 1.015 7 V CA -0.400 62.048 62.300 0.247 0.000 0.834 7 V CB 1.237 33.254 31.823 0.322 0.000 1.009 7 V HN 0.995 nan 8.190 nan 0.000 0.428 8 E N 5.382 125.654 120.200 0.120 0.000 2.248 8 E HA 0.584 4.897 4.350 -0.061 0.000 0.272 8 E C -1.384 175.197 176.600 -0.031 0.000 1.008 8 E CA -0.873 55.563 56.400 0.061 0.000 0.856 8 E CB 1.985 31.735 29.700 0.084 0.000 1.120 8 E HN 0.387 nan 8.360 nan 0.000 0.397 9 L N 2.916 124.081 121.223 -0.096 0.000 2.581 9 L HA 0.199 4.502 4.340 -0.061 0.000 0.241 9 L C -0.514 176.364 176.870 0.013 0.000 1.265 9 L CA -0.379 54.313 54.840 -0.247 0.000 0.954 9 L CB 0.666 42.400 42.059 -0.541 0.000 1.269 9 L HN 0.575 nan 8.230 nan 0.000 0.475 10 D N 0.500 120.874 120.400 -0.043 0.000 2.363 10 D HA 0.015 4.618 4.640 -0.061 0.000 0.263 10 D C 1.335 177.666 176.300 0.053 0.000 1.258 10 D CA 0.371 54.312 54.000 -0.097 0.000 0.907 10 D CB 1.231 41.725 40.800 -0.511 0.000 1.107 10 D HN 0.558 nan 8.370 nan 0.000 0.495 11 T N 1.284 115.939 114.554 0.168 0.000 3.051 11 T HA -0.013 4.301 4.350 -0.061 0.000 0.255 11 T C 0.652 175.440 174.700 0.147 0.000 1.085 11 T CA 0.132 62.331 62.100 0.165 0.000 1.109 11 T CB -0.020 68.954 68.868 0.178 0.000 0.921 11 T HN 0.338 nan 8.240 nan 0.000 0.488 12 Y N 3.737 124.081 120.300 0.074 0.000 2.328 12 Y HA 0.451 4.964 4.550 -0.061 0.000 0.333 12 Y C -2.752 173.223 175.900 0.126 0.000 0.958 12 Y CA -3.037 55.120 58.100 0.094 0.000 1.167 12 Y CB 2.002 40.527 38.460 0.108 0.000 1.151 12 Y HN -0.036 nan 8.280 nan 0.000 0.470 13 P HA 0.087 nan 4.420 nan 0.000 0.273 13 P C -1.212 176.020 177.300 -0.112 0.000 1.319 13 P CA 0.135 63.140 63.100 -0.158 0.000 0.885 13 P CB 0.200 31.751 31.700 -0.249 0.000 1.015 14 N N 1.884 120.645 118.700 0.102 0.000 2.918 14 N HA 0.074 4.777 4.740 -0.061 0.000 0.247 14 N C 1.371 176.905 175.510 0.039 0.000 1.117 14 N CA -0.167 52.969 53.050 0.143 0.000 1.005 14 N CB 0.286 38.891 38.487 0.197 0.000 1.297 14 N HN 0.298 nan 8.380 nan 0.000 0.513 15 T N -2.099 112.451 114.554 -0.006 0.000 3.025 15 T HA -0.142 4.172 4.350 -0.061 0.000 0.270 15 T C 0.812 175.500 174.700 -0.019 0.000 1.126 15 T CA 1.030 63.106 62.100 -0.041 0.000 1.105 15 T CB -0.150 68.683 68.868 -0.058 0.000 0.884 15 T HN 0.351 nan 8.240 nan 0.000 0.522 16 D N 2.646 123.051 120.400 0.008 0.000 2.084 16 D HA -0.064 4.540 4.640 -0.061 0.000 0.194 16 D C 1.959 178.256 176.300 -0.005 0.000 0.990 16 D CA 1.429 55.433 54.000 0.007 0.000 0.826 16 D CB -0.421 40.392 40.800 0.022 0.000 0.971 16 D HN 0.667 nan 8.370 nan 0.000 0.453 17 I N -3.696 116.874 120.570 -0.000 0.000 3.684 17 I HA 0.379 4.512 4.170 -0.061 0.000 0.304 17 I C 1.370 177.468 176.117 -0.032 0.000 1.278 17 I CA 0.481 61.773 61.300 -0.013 0.000 1.272 17 I CB 0.158 38.158 38.000 -0.001 0.000 1.029 17 I HN 0.185 nan 8.210 nan 0.000 0.458 18 G N 0.682 109.456 108.800 -0.043 0.000 2.229 18 G HA2 -0.207 3.716 3.960 -0.061 0.000 0.189 18 G HA3 -0.207 3.716 3.960 -0.061 0.000 0.189 18 G C -0.250 174.580 174.900 -0.116 0.000 1.000 18 G CA -0.166 44.892 45.100 -0.070 0.000 0.663 18 G HN 0.390 nan 8.290 nan 0.000 0.493 19 D N 2.608 122.944 120.400 -0.106 0.000 2.449 19 D HA 0.399 5.002 4.640 -0.061 0.000 0.236 19 D C -1.447 174.633 176.300 -0.366 0.000 1.149 19 D CA -0.358 53.511 54.000 -0.219 0.000 0.878 19 D CB 1.280 42.061 40.800 -0.031 0.000 1.198 19 D HN 0.261 nan 8.370 nan 0.000 0.446 20 P HA 0.099 nan 4.420 nan 0.000 0.281 20 P C -0.262 176.538 177.300 -0.835 0.000 1.264 20 P CA -0.502 62.158 63.100 -0.733 0.000 0.824 20 P CB 0.705 31.857 31.700 -0.913 0.000 1.092 21 S N 0.264 115.531 115.700 -0.721 0.000 3.110 21 S HA 0.102 4.535 4.470 -0.061 0.000 0.253 21 S C -0.047 174.383 174.600 -0.284 0.000 1.074 21 S CA -0.055 57.906 58.200 -0.398 0.000 1.201 21 S CB -1.778 61.340 63.200 -0.137 0.000 0.889 21 S HN 0.490 nan 8.310 nan 0.000 0.490 22 Y N -5.122 115.194 120.300 0.027 0.000 2.702 22 Y HA 0.675 5.189 4.550 -0.061 0.000 0.336 22 Y C -3.582 172.453 175.900 0.224 0.000 1.203 22 Y CA -3.352 54.787 58.100 0.065 0.000 1.072 22 Y CB -0.271 38.218 38.460 0.049 0.000 1.327 22 Y HN -0.160 nan 8.280 nan 0.000 0.456 23 P HA 0.168 nan 4.420 nan 0.000 0.267 23 P C -0.750 176.873 177.300 0.538 0.000 1.200 23 P CA 0.899 64.157 63.100 0.263 0.000 0.772 23 P CB 0.241 31.934 31.700 -0.011 0.000 0.855 24 H N 1.005 120.360 119.070 0.475 0.000 2.981 24 H HA 0.571 5.090 4.556 -0.061 0.000 0.327 24 H C -1.011 174.539 175.328 0.371 0.000 1.342 24 H CA -1.041 55.289 56.048 0.470 0.000 1.123 24 H CB 0.809 30.787 29.762 0.359 0.000 1.851 24 H HN 0.352 nan 8.280 nan 0.000 0.531 25 I N -0.754 119.981 120.570 0.275 0.000 2.646 25 I HA 0.899 5.033 4.170 -0.061 0.000 0.299 25 I C -0.662 175.562 176.117 0.178 0.000 1.036 25 I CA -0.734 60.611 61.300 0.076 0.000 1.074 25 I CB 2.272 40.216 38.000 -0.094 0.000 1.258 25 I HN 0.851 nan 8.210 nan 0.000 0.430 26 G N 5.202 114.088 108.800 0.142 0.000 2.660 26 G HA2 0.596 4.519 3.960 -0.061 0.000 0.290 26 G HA3 0.596 4.519 3.960 -0.061 0.000 0.290 26 G C -1.627 173.344 174.900 0.118 0.000 1.432 26 G CA -0.855 44.337 45.100 0.152 0.000 0.807 26 G HN 0.652 nan 8.290 nan 0.000 0.485 27 I N 1.185 121.801 120.570 0.077 0.000 2.354 27 I HA 0.301 4.434 4.170 -0.061 0.000 0.292 27 I C -1.104 175.016 176.117 0.005 0.000 0.989 27 I CA -0.732 60.609 61.300 0.067 0.000 1.188 27 I CB 1.903 39.942 38.000 0.065 0.000 1.342 27 I HN 0.207 nan 8.210 nan 0.000 0.457 28 D N 7.636 128.084 120.400 0.080 0.000 2.344 28 D HA 0.428 5.032 4.640 -0.061 0.000 0.239 28 D C -0.431 175.931 176.300 0.104 0.000 1.064 28 D CA -0.186 53.857 54.000 0.071 0.000 0.829 28 D CB 2.257 43.181 40.800 0.207 0.000 1.129 28 D HN 0.141 nan 8.370 nan 0.000 0.506 29 I N 2.388 122.968 120.570 0.016 0.000 2.405 29 I HA 0.143 4.276 4.170 -0.061 0.000 0.280 29 I C 0.683 176.824 176.117 0.040 0.000 1.027 29 I CA -0.611 60.727 61.300 0.063 0.000 1.161 29 I CB 0.853 38.884 38.000 0.052 0.000 1.300 29 I HN 0.442 nan 8.210 nan 0.000 0.463 30 K N 1.676 122.160 120.400 0.141 0.000 3.349 30 K HA -0.209 4.074 4.320 -0.061 0.000 0.310 30 K C 0.223 176.786 176.600 -0.061 0.000 1.267 30 K CA 1.305 57.679 56.287 0.146 0.000 0.920 30 K CB -0.861 31.690 32.500 0.085 0.000 1.240 30 K HN 0.724 nan 8.250 nan 0.000 0.453 31 S N -1.395 114.024 115.700 -0.468 0.000 2.565 31 S HA 0.395 4.828 4.470 -0.061 0.000 0.269 31 S C -0.052 173.722 174.600 -1.376 0.000 1.153 31 S CA -0.423 57.260 58.200 -0.863 0.000 0.835 31 S CB 2.118 65.096 63.200 -0.371 0.000 1.122 31 S HN 0.138 nan 8.310 nan 0.000 0.462 32 V N 2.644 121.853 119.914 -1.174 0.000 3.541 32 V HA 0.346 4.429 4.120 -0.061 0.000 0.267 32 V C 0.633 176.576 176.094 -0.252 0.000 1.213 32 V CA 0.651 62.564 62.300 -0.644 0.000 1.149 32 V CB -0.613 31.067 31.823 -0.238 0.000 0.822 32 V HN 0.695 nan 8.190 nan 0.000 0.462 33 R N 1.450 121.799 120.500 -0.251 0.000 2.296 33 R HA 0.316 4.619 4.340 -0.061 0.000 0.327 33 R C 0.331 176.549 176.300 -0.136 0.000 1.137 33 R CA -0.058 55.958 56.100 -0.140 0.000 1.020 33 R CB 0.654 30.881 30.300 -0.122 0.000 1.110 33 R HN 0.305 nan 8.270 nan 0.000 0.499 34 S N 3.302 118.952 115.700 -0.083 0.000 2.673 34 S HA -0.042 4.391 4.470 -0.061 0.000 0.308 34 S C 1.216 175.738 174.600 -0.128 0.000 1.246 34 S CA -0.029 58.127 58.200 -0.073 0.000 1.077 34 S CB 0.482 63.691 63.200 0.014 0.000 0.814 34 S HN 0.419 nan 8.310 nan 0.000 0.503 35 K N 1.781 122.038 120.400 -0.238 0.000 2.280 35 K HA 0.030 4.313 4.320 -0.061 0.000 0.202 35 K C 0.554 176.981 176.600 -0.289 0.000 1.047 35 K CA 1.058 57.124 56.287 -0.368 0.000 0.942 35 K CB -0.110 31.895 32.500 -0.824 0.000 0.739 35 K HN 0.527 nan 8.250 nan 0.000 0.457 36 K N -0.207 120.080 120.400 -0.188 0.000 2.557 36 K HA 0.177 4.460 4.320 -0.061 0.000 0.261 36 K C -1.298 175.329 176.600 0.045 0.000 0.932 36 K CA -0.310 55.968 56.287 -0.014 0.000 0.829 36 K CB 1.541 34.097 32.500 0.094 0.000 1.358 36 K HN 0.013 nan 8.250 nan 0.000 0.430 37 T N -0.392 114.216 114.554 0.090 0.000 2.838 37 T HA 0.954 5.268 4.350 -0.061 0.000 0.292 37 T C -1.129 173.679 174.700 0.179 0.000 1.113 37 T CA -0.738 61.451 62.100 0.150 0.000 1.008 37 T CB 1.749 70.695 68.868 0.130 0.000 1.259 37 T HN 0.809 nan 8.240 nan 0.000 0.520 38 A N 0.722 123.693 122.820 0.251 0.000 2.555 38 A HA 0.666 4.949 4.320 -0.061 0.000 0.297 38 A C -0.684 177.092 177.584 0.320 0.000 1.060 38 A CA -0.978 51.199 52.037 0.233 0.000 0.710 38 A CB 1.253 20.352 19.000 0.165 0.000 1.282 38 A HN 1.028 nan 8.150 nan 0.000 0.399 39 K N 0.959 121.487 120.400 0.212 0.000 2.484 39 K HA 0.163 4.446 4.320 -0.061 0.000 0.280 39 K C -0.931 175.838 176.600 0.283 0.000 1.013 39 K CA 0.467 56.831 56.287 0.128 0.000 1.029 39 K CB 0.336 32.692 32.500 -0.240 0.000 0.902 39 K HN 0.646 nan 8.250 nan 0.000 0.481 40 W N 5.410 126.799 121.300 0.149 0.000 2.683 40 W HA 0.280 4.903 4.660 -0.061 0.000 0.329 40 W C -0.941 175.666 176.519 0.146 0.000 1.037 40 W CA -1.157 56.277 57.345 0.149 0.000 1.232 40 W CB 0.849 30.407 29.460 0.164 0.000 1.390 40 W HN 0.504 nan 8.180 nan 0.000 0.465 41 N N 6.985 125.690 118.700 0.009 0.000 3.124 41 N HA 0.016 4.719 4.740 -0.061 0.000 0.284 41 N C 0.347 175.596 175.510 -0.436 0.000 1.209 41 N CA -0.054 52.898 53.050 -0.164 0.000 1.149 41 N CB 0.159 38.640 38.487 -0.010 0.000 1.434 41 N HN 0.406 nan 8.380 nan 0.000 0.529 42 M N 1.689 120.712 119.600 -0.963 0.000 2.336 42 M HA -0.099 4.344 4.480 -0.061 0.000 0.371 42 M C -0.311 175.670 176.300 -0.532 0.000 1.542 42 M CA 1.039 55.644 55.300 -1.158 0.000 0.959 42 M CB 0.005 31.914 32.600 -1.152 0.000 2.033 42 M HN 0.261 nan 8.290 nan 0.000 0.472 43 Q N 4.221 123.713 119.800 -0.513 0.000 2.372 43 Q HA 0.225 4.528 4.340 -0.061 0.000 0.259 43 Q C -0.661 175.163 176.000 -0.292 0.000 0.993 43 Q CA -0.499 54.971 55.803 -0.555 0.000 0.854 43 Q CB 1.025 29.160 28.738 -1.005 0.000 1.231 43 Q HN 0.607 nan 8.270 nan 0.000 0.462 44 N N 0.751 119.346 118.700 -0.174 0.000 2.497 44 N HA 0.195 4.898 4.740 -0.061 0.000 0.268 44 N C 0.764 176.248 175.510 -0.042 0.000 1.171 44 N CA 1.415 54.428 53.050 -0.062 0.000 0.948 44 N CB 0.614 39.063 38.487 -0.062 0.000 1.069 44 N HN 0.770 nan 8.380 nan 0.000 0.460 45 G N 1.715 110.531 108.800 0.027 0.000 2.148 45 G HA2 -0.252 3.672 3.960 -0.061 0.000 0.254 45 G HA3 -0.252 3.672 3.960 -0.061 0.000 0.254 45 G C -0.308 174.614 174.900 0.036 0.000 0.981 45 G CA 0.223 45.343 45.100 0.034 0.000 0.670 45 G HN 0.623 nan 8.290 nan 0.000 0.528 46 K N -0.202 120.226 120.400 0.047 0.000 2.371 46 K HA 0.595 4.878 4.320 -0.061 0.000 0.251 46 K C 0.264 176.995 176.600 0.219 0.000 0.934 46 K CA -0.964 55.364 56.287 0.068 0.000 0.798 46 K CB 2.880 35.337 32.500 -0.073 0.000 1.204 46 K HN 0.033 nan 8.250 nan 0.000 0.427 47 V N 1.624 121.633 119.914 0.158 0.000 2.715 47 V HA 0.298 4.381 4.120 -0.061 0.000 0.299 47 V C 0.785 176.893 176.094 0.023 0.000 1.054 47 V CA -0.027 62.307 62.300 0.057 0.000 1.077 47 V CB 0.985 32.817 31.823 0.015 0.000 0.972 47 V HN 0.967 nan 8.190 nan 0.000 0.484 48 G N 2.656 111.122 108.800 -0.557 0.000 2.658 48 G HA2 0.727 4.650 3.960 -0.061 0.000 0.292 48 G HA3 0.727 4.650 3.960 -0.061 0.000 0.292 48 G C -0.951 173.318 174.900 -1.051 0.000 1.320 48 G CA -0.511 43.998 45.100 -0.985 0.000 0.933 48 G HN 0.627 nan 8.290 nan 0.000 0.476 49 T N -0.498 113.647 114.554 -0.681 0.000 2.906 49 T HA 0.754 5.067 4.350 -0.061 0.000 0.295 49 T C -0.580 173.875 174.700 -0.409 0.000 1.061 49 T CA -0.171 61.639 62.100 -0.484 0.000 1.000 49 T CB 1.867 70.561 68.868 -0.291 0.000 1.103 49 T HN 1.224 nan 8.240 nan 0.000 0.486 50 A N 2.255 124.704 122.820 -0.619 0.000 2.398 50 A HA 0.726 5.009 4.320 -0.061 0.000 0.301 50 A C -1.232 175.958 177.584 -0.657 0.000 1.041 50 A CA -0.761 50.919 52.037 -0.595 0.000 0.711 50 A CB 1.052 19.536 19.000 -0.860 0.000 1.240 50 A HN 0.922 nan 8.150 nan 0.000 0.420 51 H N 1.722 120.644 119.070 -0.246 0.000 2.529 51 H HA 0.568 5.087 4.556 -0.061 0.000 0.348 51 H C -1.462 173.801 175.328 -0.109 0.000 1.079 51 H CA -0.394 55.558 56.048 -0.159 0.000 1.198 51 H CB 1.891 31.582 29.762 -0.119 0.000 1.521 51 H HN 0.462 nan 8.280 nan 0.000 0.514 52 I N 4.868 125.447 120.570 0.013 0.000 2.466 52 I HA 0.259 4.392 4.170 -0.061 0.000 0.289 52 I C 0.155 176.281 176.117 0.015 0.000 1.026 52 I CA -0.409 60.919 61.300 0.046 0.000 1.078 52 I CB 1.566 39.594 38.000 0.047 0.000 1.249 52 I HN 0.436 nan 8.210 nan 0.000 0.429 53 I N 3.030 123.582 120.570 -0.029 0.000 3.042 53 I HA 0.734 4.867 4.170 -0.061 0.000 0.310 53 I C -1.688 174.302 176.117 -0.213 0.000 1.117 53 I CA -1.091 60.109 61.300 -0.166 0.000 1.003 53 I CB 2.615 40.538 38.000 -0.129 0.000 1.228 53 I HN 0.624 nan 8.210 nan 0.000 0.443 54 Y N 3.079 123.060 120.300 -0.531 0.000 2.573 54 Y HA 0.475 4.989 4.550 -0.059 0.000 0.328 54 Y C -2.129 173.547 175.900 -0.372 0.000 1.170 54 Y CA -0.772 57.044 58.100 -0.473 0.000 1.078 54 Y CB 1.749 39.747 38.460 -0.770 0.000 1.341 54 Y HN 0.956 nan 8.280 nan 0.000 0.459 55 N N 1.016 119.021 118.700 -1.158 0.000 2.308 55 N HA 0.293 4.997 4.740 -0.061 0.000 0.283 55 N C -0.656 174.432 175.510 -0.703 0.000 1.105 55 N CA -0.351 52.294 53.050 -0.676 0.000 0.840 55 N CB 1.987 40.253 38.487 -0.368 0.000 1.633 55 N HN 0.479 nan 8.380 nan 0.000 0.476 56 S N 0.945 116.472 115.700 -0.287 0.000 2.493 56 S HA -0.096 4.337 4.470 -0.061 0.000 0.243 56 S C 1.095 175.613 174.600 -0.137 0.000 0.991 56 S CA 1.287 59.423 58.200 -0.107 0.000 0.957 56 S CB -0.371 62.838 63.200 0.015 0.000 0.756 56 S HN 0.442 nan 8.310 nan 0.000 0.521 57 V N 1.437 121.240 119.914 -0.185 0.000 2.326 57 V HA 0.004 4.087 4.120 -0.061 0.000 0.238 57 V C 2.055 178.063 176.094 -0.144 0.000 1.038 57 V CA 1.610 63.826 62.300 -0.140 0.000 1.032 57 V CB -0.584 31.163 31.823 -0.126 0.000 0.675 57 V HN 0.438 nan 8.190 nan 0.000 0.467 58 D N -0.126 120.163 120.400 -0.185 0.000 2.317 58 D HA -0.020 4.583 4.640 -0.061 0.000 0.211 58 D C 0.642 176.845 176.300 -0.161 0.000 0.966 58 D CA 0.194 54.101 54.000 -0.156 0.000 0.876 58 D CB -0.220 40.484 40.800 -0.160 0.000 0.927 58 D HN 0.444 nan 8.370 nan 0.000 0.519 59 K N 0.493 120.749 120.400 -0.240 0.000 3.419 59 K HA -0.219 4.064 4.320 -0.061 0.000 0.272 59 K C 0.069 176.628 176.600 -0.069 0.000 0.973 59 K CA 0.335 56.526 56.287 -0.161 0.000 0.749 59 K CB -1.098 31.398 32.500 -0.007 0.000 1.403 59 K HN 0.163 nan 8.250 nan 0.000 0.456 60 R N 1.377 121.744 120.500 -0.221 0.000 2.575 60 R HA 0.355 4.658 4.340 -0.061 0.000 0.293 60 R C -1.472 174.871 176.300 0.072 0.000 0.983 60 R CA -0.951 55.131 56.100 -0.031 0.000 0.887 60 R CB 1.111 31.364 30.300 -0.079 0.000 1.184 60 R HN 0.152 nan 8.270 nan 0.000 0.445 61 L N 3.685 125.077 121.223 0.282 0.000 2.272 61 L HA 0.403 4.706 4.340 -0.061 0.000 0.284 61 L C -1.076 175.916 176.870 0.204 0.000 1.045 61 L CA 0.166 55.205 54.840 0.332 0.000 0.842 61 L CB 1.273 43.580 42.059 0.414 0.000 1.224 61 L HN 0.529 nan 8.230 nan 0.000 0.430 62 S N 3.328 119.098 115.700 0.117 0.000 2.690 62 S HA 0.978 5.412 4.470 -0.061 0.000 0.291 62 S C -0.410 174.242 174.600 0.088 0.000 1.138 62 S CA -0.402 57.849 58.200 0.085 0.000 1.013 62 S CB 1.791 65.007 63.200 0.026 0.000 1.053 62 S HN 0.899 nan 8.310 nan 0.000 0.539 63 A N 0.811 123.674 122.820 0.071 0.000 2.517 63 A HA 0.692 4.976 4.320 -0.061 0.000 0.297 63 A C -1.473 176.125 177.584 0.024 0.000 1.050 63 A CA -0.654 51.418 52.037 0.059 0.000 0.694 63 A CB 1.141 20.191 19.000 0.083 0.000 1.277 63 A HN 0.656 nan 8.150 nan 0.000 0.400 64 V N 1.624 121.546 119.914 0.013 0.000 2.638 64 V HA 0.701 4.785 4.120 -0.061 0.000 0.306 64 V C -0.475 175.608 176.094 -0.019 0.000 1.052 64 V CA -0.662 61.638 62.300 -0.000 0.000 0.885 64 V CB 1.609 33.422 31.823 -0.016 0.000 0.999 64 V HN 0.793 nan 8.190 nan 0.000 0.424 65 V N 3.239 123.106 119.914 -0.078 0.000 2.823 65 V HA 0.947 5.030 4.120 -0.061 0.000 0.312 65 V C -0.139 175.907 176.094 -0.081 0.000 1.072 65 V CA -0.225 61.977 62.300 -0.164 0.000 0.937 65 V CB 2.219 33.784 31.823 -0.430 0.000 1.013 65 V HN 1.157 nan 8.190 nan 0.000 0.430 66 S N 2.667 118.276 115.700 -0.153 0.000 2.611 66 S HA 0.789 5.222 4.470 -0.061 0.000 0.268 66 S C -1.906 172.514 174.600 -0.300 0.000 1.156 66 S CA -0.848 57.297 58.200 -0.091 0.000 0.817 66 S CB 1.525 64.726 63.200 0.003 0.000 1.122 66 S HN 0.424 nan 8.310 nan 0.000 0.466 67 Y N -0.010 120.358 120.300 0.112 0.000 2.477 67 Y HA 0.597 5.110 4.550 -0.061 0.000 0.347 67 Y C -2.713 173.213 175.900 0.043 0.000 0.981 67 Y CA -2.120 56.022 58.100 0.070 0.000 1.033 67 Y CB 1.641 40.161 38.460 0.100 0.000 1.245 67 Y HN 0.464 nan 8.280 nan 0.000 0.455 68 P HA 0.032 nan 4.420 nan 0.000 0.258 68 P C -0.604 176.753 177.300 0.095 0.000 1.187 68 P CA 0.917 64.077 63.100 0.101 0.000 0.767 68 P CB 0.030 31.777 31.700 0.078 0.000 0.770 69 N N 0.340 119.084 118.700 0.072 0.000 2.862 69 N HA -0.103 4.601 4.740 -0.061 0.000 0.248 69 N C -0.423 175.127 175.510 0.067 0.000 1.116 69 N CA 0.512 53.595 53.050 0.056 0.000 0.727 69 N CB -1.163 37.349 38.487 0.041 0.000 1.083 69 N HN 0.549 nan 8.380 nan 0.000 0.555 70 A N -0.608 122.269 122.820 0.094 0.000 2.583 70 A HA 0.568 4.851 4.320 -0.061 0.000 0.289 70 A C -1.252 176.398 177.584 0.110 0.000 1.151 70 A CA -0.740 51.362 52.037 0.108 0.000 0.695 70 A CB 1.260 20.356 19.000 0.160 0.000 1.290 70 A HN 0.107 nan 8.150 nan 0.000 0.419 71 D N 1.540 122.006 120.400 0.109 0.000 2.372 71 D HA 0.380 4.983 4.640 -0.061 0.000 0.243 71 D C 0.484 176.866 176.300 0.138 0.000 1.121 71 D CA 0.688 54.748 54.000 0.100 0.000 0.898 71 D CB 1.135 41.985 40.800 0.083 0.000 1.202 71 D HN 0.609 nan 8.370 nan 0.000 0.428 72 S N -0.256 115.504 115.700 0.100 0.000 2.654 72 S HA 0.685 5.118 4.470 -0.061 0.000 0.283 72 S C -0.407 174.261 174.600 0.112 0.000 1.180 72 S CA -0.966 57.292 58.200 0.097 0.000 1.021 72 S CB 1.951 65.175 63.200 0.041 0.000 1.018 72 S HN 0.525 nan 8.310 nan 0.000 0.532 73 A N 1.427 124.318 122.820 0.119 0.000 2.331 73 A HA 0.768 5.051 4.320 -0.061 0.000 0.320 73 A C -0.184 177.436 177.584 0.060 0.000 1.138 73 A CA -0.683 51.429 52.037 0.125 0.000 0.790 73 A CB 1.208 20.337 19.000 0.215 0.000 1.206 73 A HN 0.798 nan 8.150 nan 0.000 0.470 74 T N 0.894 115.485 114.554 0.063 0.000 2.900 74 T HA 0.653 4.966 4.350 -0.061 0.000 0.295 74 T C -1.350 173.390 174.700 0.067 0.000 1.044 74 T CA -0.448 61.680 62.100 0.046 0.000 0.995 74 T CB 1.656 70.542 68.868 0.031 0.000 1.072 74 T HN 1.223 nan 8.240 nan 0.000 0.473 75 V N 2.329 122.286 119.914 0.072 0.000 2.891 75 V HA 0.799 4.883 4.120 -0.061 0.000 0.304 75 V C -1.529 174.631 176.094 0.111 0.000 1.171 75 V CA -0.372 61.987 62.300 0.100 0.000 0.943 75 V CB 2.294 34.187 31.823 0.117 0.000 1.037 75 V HN 1.060 nan 8.190 nan 0.000 0.427 76 S N 5.429 121.207 115.700 0.130 0.000 2.588 76 S HA 0.851 5.284 4.470 -0.061 0.000 0.275 76 S C -1.556 173.179 174.600 0.225 0.000 1.130 76 S CA -0.694 57.593 58.200 0.146 0.000 0.855 76 S CB 2.091 65.338 63.200 0.080 0.000 1.116 76 S HN 1.098 nan 8.310 nan 0.000 0.472 77 Y N 0.438 120.788 120.300 0.082 0.000 2.442 77 Y HA 0.378 4.891 4.550 -0.061 0.000 0.330 77 Y C -1.833 174.121 175.900 0.090 0.000 1.100 77 Y CA -0.746 57.403 58.100 0.081 0.000 1.034 77 Y CB 1.292 39.808 38.460 0.092 0.000 1.285 77 Y HN 0.709 nan 8.280 nan 0.000 0.440 78 D N 4.262 124.406 120.400 -0.428 0.000 2.346 78 D HA 0.405 5.008 4.640 -0.061 0.000 0.260 78 D C -1.193 174.956 176.300 -0.252 0.000 1.252 78 D CA 0.801 54.638 54.000 -0.272 0.000 0.895 78 D CB 1.133 41.772 40.800 -0.269 0.000 1.097 78 D HN 0.337 nan 8.370 nan 0.000 0.489 79 V N 3.161 123.101 119.914 0.044 0.000 2.711 79 V HA 0.207 4.290 4.120 -0.061 0.000 0.304 79 V C -1.538 174.666 176.094 0.183 0.000 1.097 79 V CA -0.876 61.510 62.300 0.143 0.000 0.906 79 V CB 2.268 34.265 31.823 0.290 0.000 1.015 79 V HN 0.351 nan 8.190 nan 0.000 0.427 80 D N 5.510 125.968 120.400 0.096 0.000 2.453 80 D HA 0.277 4.880 4.640 -0.061 0.000 0.223 80 D C 1.258 177.560 176.300 0.003 0.000 1.183 80 D CA -0.042 53.995 54.000 0.061 0.000 0.933 80 D CB 0.985 41.778 40.800 -0.012 0.000 1.038 80 D HN 0.619 nan 8.370 nan 0.000 0.513 81 L N 2.193 123.419 121.223 0.006 0.000 2.447 81 L HA -0.152 4.151 4.340 -0.061 0.000 0.225 81 L C 1.251 177.981 176.870 -0.234 0.000 1.148 81 L CA 0.672 55.471 54.840 -0.069 0.000 0.808 81 L CB -0.086 41.895 42.059 -0.130 0.000 0.928 81 L HN 0.250 nan 8.230 nan 0.000 0.448 82 D N 0.070 120.205 120.400 -0.442 0.000 2.219 82 D HA -0.116 4.488 4.640 -0.061 0.000 0.205 82 D C 1.240 177.166 176.300 -0.624 0.000 0.970 82 D CA 0.918 54.303 54.000 -1.025 0.000 0.851 82 D CB 0.003 40.331 40.800 -0.787 0.000 0.943 82 D HN 0.258 nan 8.370 nan 0.000 0.488 83 N N -0.490 118.051 118.700 -0.265 0.000 2.275 83 N HA 0.103 4.806 4.740 -0.061 0.000 0.236 83 N C 0.383 175.885 175.510 -0.012 0.000 1.154 83 N CA 0.097 53.081 53.050 -0.110 0.000 0.866 83 N CB 1.760 40.203 38.487 -0.074 0.000 1.093 83 N HN 0.069 nan 8.380 nan 0.000 0.515 84 V N -0.598 119.324 119.914 0.013 0.000 3.159 84 V HA 0.306 4.389 4.120 -0.061 0.000 0.234 84 V C 0.492 176.663 176.094 0.128 0.000 1.313 84 V CA 0.414 62.758 62.300 0.073 0.000 1.271 84 V CB 0.807 32.677 31.823 0.077 0.000 1.053 84 V HN 0.009 nan 8.190 nan 0.000 0.476 85 L N 2.078 123.409 121.223 0.181 0.000 2.322 85 L HA 0.545 4.848 4.340 -0.061 0.000 0.269 85 L C -2.466 174.710 176.870 0.510 0.000 1.012 85 L CA -1.797 53.212 54.840 0.282 0.000 0.815 85 L CB 1.916 44.136 42.059 0.267 0.000 1.295 85 L HN 0.080 nan 8.230 nan 0.000 0.438 86 P HA 0.132 nan 4.420 nan 0.000 0.278 86 P C -0.333 177.004 177.300 0.061 0.000 1.266 86 P CA -0.537 62.754 63.100 0.319 0.000 0.807 86 P CB 0.683 32.488 31.700 0.175 0.000 1.094 87 E N -0.261 119.632 120.200 -0.511 0.000 2.150 87 E HA -0.139 4.174 4.350 -0.061 0.000 0.193 87 E C -0.267 175.990 176.600 -0.573 0.000 0.985 87 E CA 1.019 56.744 56.400 -1.125 0.000 0.814 87 E CB -0.354 28.518 29.700 -1.381 0.000 0.752 87 E HN 0.418 nan 8.360 nan 0.000 0.466 88 W N 2.000 123.161 121.300 -0.231 0.000 2.329 88 W HA 0.389 5.016 4.660 -0.055 0.000 0.312 88 W C -0.125 176.356 176.519 -0.064 0.000 1.054 88 W CA -0.880 56.377 57.345 -0.147 0.000 1.245 88 W CB 1.491 30.832 29.460 -0.199 0.000 1.255 88 W HN -0.102 nan 8.180 nan 0.000 0.436 89 V N 0.864 120.892 119.914 0.190 0.000 3.145 89 V HA 0.706 4.789 4.120 -0.061 0.000 0.311 89 V C -0.592 175.558 176.094 0.093 0.000 1.238 89 V CA -1.694 60.675 62.300 0.115 0.000 1.066 89 V CB 2.177 34.041 31.823 0.069 0.000 1.144 89 V HN 0.493 nan 8.190 nan 0.000 0.465 90 R N -0.352 120.160 120.500 0.020 0.000 2.807 90 R HA 0.845 5.149 4.340 -0.061 0.000 0.276 90 R C -1.378 174.829 176.300 -0.155 0.000 0.979 90 R CA -0.525 55.560 56.100 -0.025 0.000 0.928 90 R CB 2.376 32.657 30.300 -0.031 0.000 1.191 90 R HN 0.992 nan 8.270 nan 0.000 0.471 91 V N -1.158 118.641 119.914 -0.192 0.000 2.864 91 V HA 1.022 5.106 4.120 -0.061 0.000 0.314 91 V C -0.075 175.812 176.094 -0.344 0.000 1.073 91 V CA -0.480 61.594 62.300 -0.377 0.000 0.956 91 V CB 1.715 33.373 31.823 -0.275 0.000 1.023 91 V HN 0.923 nan 8.190 nan 0.000 0.435 92 G N 1.714 109.958 108.800 -0.927 0.000 2.548 92 G HA2 0.628 4.551 3.960 -0.061 0.000 0.301 92 G HA3 0.628 4.551 3.960 -0.061 0.000 0.301 92 G C -1.841 172.463 174.900 -0.994 0.000 1.349 92 G CA -1.007 43.620 45.100 -0.788 0.000 0.792 92 G HN 0.841 nan 8.290 nan 0.000 0.481 93 L N 0.074 120.872 121.223 -0.708 0.000 2.322 93 L HA 0.861 5.164 4.340 -0.061 0.000 0.269 93 L C 0.164 176.967 176.870 -0.112 0.000 1.012 93 L CA -0.954 53.567 54.840 -0.532 0.000 0.815 93 L CB 2.114 43.689 42.059 -0.806 0.000 1.295 93 L HN 0.623 nan 8.230 nan 0.000 0.438 94 S N 0.481 116.121 115.700 -0.100 0.000 2.537 94 S HA 0.901 5.334 4.470 -0.061 0.000 0.271 94 S C -1.666 172.861 174.600 -0.122 0.000 1.148 94 S CA -0.135 58.013 58.200 -0.086 0.000 0.868 94 S CB 1.963 65.083 63.200 -0.134 0.000 1.115 94 S HN 0.887 nan 8.310 nan 0.000 0.461 95 A N 1.763 124.517 122.820 -0.111 0.000 2.612 95 A HA 0.925 5.208 4.320 -0.061 0.000 0.293 95 A C -0.748 176.798 177.584 -0.063 0.000 1.075 95 A CA -0.176 51.813 52.037 -0.080 0.000 0.680 95 A CB 1.305 20.261 19.000 -0.073 0.000 1.279 95 A HN 1.944 nan 8.150 nan 0.000 0.411 96 S N -0.449 115.231 115.700 -0.033 0.000 2.550 96 S HA 0.865 5.298 4.470 -0.061 0.000 0.270 96 S C -0.530 174.069 174.600 -0.003 0.000 1.145 96 S CA 0.119 58.303 58.200 -0.027 0.000 0.852 96 S CB 1.411 64.590 63.200 -0.035 0.000 1.119 96 S HN 2.011 nan 8.310 nan 0.000 0.465 97 T N -0.620 113.928 114.554 -0.011 0.000 2.932 97 T HA 0.920 5.233 4.350 -0.061 0.000 0.289 97 T C 0.514 175.195 174.700 -0.032 0.000 1.039 97 T CA -0.253 61.845 62.100 -0.004 0.000 1.024 97 T CB 1.369 70.239 68.868 0.003 0.000 1.090 97 T HN 1.257 nan 8.240 nan 0.000 0.496 98 G N 0.009 108.777 108.800 -0.052 0.000 3.366 98 G HA2 0.449 4.373 3.960 -0.061 0.000 0.179 98 G HA3 0.449 4.373 3.960 -0.061 0.000 0.179 98 G C 0.286 175.098 174.900 -0.146 0.000 1.143 98 G CA -0.473 44.566 45.100 -0.103 0.000 0.810 98 G HN 0.682 nan 8.290 nan 0.000 0.697 99 L N -0.697 120.371 121.223 -0.258 0.000 2.201 99 L HA 0.343 4.646 4.340 -0.061 0.000 0.212 99 L C 0.112 176.740 176.870 -0.403 0.000 1.105 99 L CA 0.863 55.478 54.840 -0.375 0.000 0.775 99 L CB -0.438 41.279 42.059 -0.570 0.000 0.913 99 L HN 0.299 nan 8.230 nan 0.000 0.440 100 Y N 0.508 120.718 120.300 -0.150 0.000 2.457 100 Y HA 0.542 5.055 4.550 -0.062 0.000 0.333 100 Y C 0.308 176.177 175.900 -0.051 0.000 1.119 100 Y CA -1.347 56.700 58.100 -0.088 0.000 1.143 100 Y CB 1.045 39.437 38.460 -0.113 0.000 1.230 100 Y HN -0.052 nan 8.280 nan 0.000 0.469 101 K N 0.909 121.421 120.400 0.187 0.000 2.430 101 K HA 0.725 5.008 4.320 -0.061 0.000 0.268 101 K C -1.494 175.170 176.600 0.107 0.000 1.043 101 K CA -0.881 55.470 56.287 0.108 0.000 0.899 101 K CB 2.883 35.421 32.500 0.064 0.000 1.472 101 K HN 0.822 nan 8.250 nan 0.000 0.451 102 E N -0.753 119.498 120.200 0.084 0.000 2.396 102 E HA 0.210 4.523 4.350 -0.061 0.000 0.280 102 E C -1.280 175.366 176.600 0.076 0.000 1.065 102 E CA -0.889 55.563 56.400 0.087 0.000 0.831 102 E CB 0.988 30.750 29.700 0.104 0.000 1.272 102 E HN 0.659 nan 8.360 nan 0.000 0.443 103 T N 0.120 114.725 114.554 0.084 0.000 2.907 103 T HA 0.400 4.714 4.350 -0.061 0.000 0.298 103 T C -0.119 174.639 174.700 0.096 0.000 1.017 103 T CA -0.666 61.481 62.100 0.078 0.000 1.118 103 T CB 0.289 69.207 68.868 0.083 0.000 0.948 103 T HN 0.458 nan 8.240 nan 0.000 0.531 104 N N 1.303 120.045 118.700 0.071 0.000 2.757 104 N HA 0.259 4.962 4.740 -0.061 0.000 0.296 104 N C -0.813 174.736 175.510 0.065 0.000 1.874 104 N CA -0.450 52.642 53.050 0.071 0.000 0.885 104 N CB 0.900 39.397 38.487 0.018 0.000 1.242 104 N HN 0.638 nan 8.380 nan 0.000 0.488 105 T N 0.903 115.528 114.554 0.118 0.000 2.901 105 T HA 0.242 4.555 4.350 -0.061 0.000 0.301 105 T C 0.313 175.123 174.700 0.184 0.000 1.012 105 T CA 0.131 62.303 62.100 0.120 0.000 1.135 105 T CB 0.855 69.809 68.868 0.143 0.000 0.936 105 T HN 0.084 nan 8.240 nan 0.000 0.539 106 I N 4.441 125.095 120.570 0.140 0.000 2.437 106 I HA 0.206 4.339 4.170 -0.061 0.000 0.279 106 I C 0.972 177.302 176.117 0.354 0.000 1.028 106 I CA -0.449 60.989 61.300 0.231 0.000 1.142 106 I CB 1.212 39.251 38.000 0.065 0.000 1.266 106 I HN 0.647 nan 8.210 nan 0.000 0.461 107 L N 3.813 125.254 121.223 0.364 0.000 2.217 107 L HA -0.047 4.256 4.340 -0.061 0.000 0.211 107 L C 0.855 177.972 176.870 0.411 0.000 1.107 107 L CA 0.825 55.875 54.840 0.350 0.000 0.783 107 L CB -0.287 41.904 42.059 0.219 0.000 0.919 107 L HN 0.764 nan 8.230 nan 0.000 0.442 108 S N -2.795 113.193 115.700 0.479 0.000 2.567 108 S HA 0.473 4.906 4.470 -0.061 0.000 0.270 108 S C -2.117 172.880 174.600 0.662 0.000 1.152 108 S CA -0.827 57.633 58.200 0.435 0.000 0.835 108 S CB 1.937 65.283 63.200 0.243 0.000 1.115 108 S HN 0.157 nan 8.310 nan 0.000 0.459 109 W N 2.130 123.677 121.300 0.411 0.000 3.268 109 W HA 0.666 5.284 4.660 -0.069 0.000 0.330 109 W C -1.373 175.332 176.519 0.311 0.000 1.074 109 W CA -0.425 57.205 57.345 0.476 0.000 1.263 109 W CB 1.342 31.201 29.460 0.666 0.000 1.250 109 W HN 1.064 nan 8.180 nan 0.000 0.425 110 S N 5.828 121.612 115.700 0.139 0.000 2.568 110 S HA 0.897 5.330 4.470 -0.061 0.000 0.302 110 S C -1.747 172.598 174.600 -0.426 0.000 1.082 110 S CA -0.322 57.698 58.200 -0.301 0.000 1.009 110 S CB 1.198 64.336 63.200 -0.104 0.000 1.069 110 S HN 0.566 nan 8.310 nan 0.000 0.500 111 F N 1.844 121.134 119.950 -1.101 0.000 2.615 111 F HA 0.588 5.083 4.527 -0.054 0.000 0.312 111 F C -1.006 174.429 175.800 -0.608 0.000 1.119 111 F CA -0.063 57.413 58.000 -0.873 0.000 0.979 111 F CB 1.836 40.028 39.000 -1.348 0.000 1.266 111 F HN 0.600 nan 8.300 nan 0.000 0.444 112 T N 3.317 117.333 114.554 -0.896 0.000 2.900 112 T HA 0.662 4.975 4.350 -0.061 0.000 0.295 112 T C -1.386 172.918 174.700 -0.659 0.000 1.044 112 T CA -0.889 60.922 62.100 -0.481 0.000 0.995 112 T CB 1.728 70.491 68.868 -0.175 0.000 1.072 112 T HN 0.628 nan 8.240 nan 0.000 0.473 113 S N 1.712 117.272 115.700 -0.234 0.000 2.546 113 S HA 0.712 5.145 4.470 -0.061 0.000 0.272 113 S C -1.868 172.747 174.600 0.025 0.000 1.140 113 S CA -0.842 57.334 58.200 -0.040 0.000 0.920 113 S CB 0.880 64.196 63.200 0.194 0.000 1.083 113 S HN 0.635 nan 8.310 nan 0.000 0.476 114 K N 2.941 123.360 120.400 0.032 0.000 2.498 114 K HA 0.586 4.869 4.320 -0.061 0.000 0.254 114 K C -1.545 175.062 176.600 0.011 0.000 0.933 114 K CA -0.624 55.670 56.287 0.013 0.000 0.806 114 K CB 2.106 34.596 32.500 -0.018 0.000 1.301 114 K HN 0.525 nan 8.250 nan 0.000 0.432 115 L N 3.037 124.254 121.223 -0.011 0.000 2.377 115 L HA 0.383 4.686 4.340 -0.061 0.000 0.270 115 L C -0.693 176.160 176.870 -0.028 0.000 0.991 115 L CA -0.795 54.022 54.840 -0.037 0.000 0.851 115 L CB 1.566 43.559 42.059 -0.110 0.000 1.218 115 L HN 0.463 nan 8.230 nan 0.000 0.420 116 K N 1.953 122.334 120.400 -0.032 0.000 2.518 116 K HA 0.191 4.474 4.320 -0.061 0.000 0.244 116 K C 0.431 177.012 176.600 -0.031 0.000 1.232 116 K CA -0.094 56.170 56.287 -0.038 0.000 1.189 116 K CB 0.570 33.026 32.500 -0.073 0.000 1.737 116 K HN 0.396 nan 8.250 nan 0.000 0.333 117 S N 0.882 116.586 115.700 0.007 0.000 2.574 117 S HA -0.181 4.252 4.470 -0.061 0.000 0.302 117 S C 1.242 175.915 174.600 0.120 0.000 1.270 117 S CA 0.256 58.484 58.200 0.047 0.000 1.040 117 S CB 0.159 63.394 63.200 0.057 0.000 0.767 117 S HN 0.700 nan 8.310 nan 0.000 0.494 118 N N 1.726 120.509 118.700 0.139 0.000 2.220 118 N HA -0.062 4.642 4.740 -0.061 0.000 0.182 118 N C 1.605 177.246 175.510 0.219 0.000 1.023 118 N CA 1.103 54.296 53.050 0.238 0.000 0.856 118 N CB -0.173 38.398 38.487 0.141 0.000 0.997 118 N HN 0.569 nan 8.380 nan 0.000 0.429 119 S N -0.688 115.080 115.700 0.114 0.000 2.419 119 S HA -0.075 4.358 4.470 -0.061 0.000 0.235 119 S C 1.501 176.116 174.600 0.025 0.000 1.019 119 S CA 1.419 59.651 58.200 0.053 0.000 0.982 119 S CB -0.021 63.210 63.200 0.052 0.000 0.789 119 S HN 0.429 nan 8.310 nan 0.000 0.490 120 T N -1.575 113.026 114.554 0.078 0.000 2.980 120 T HA 0.152 4.465 4.350 -0.061 0.000 0.252 120 T C -0.500 174.279 174.700 0.130 0.000 0.962 120 T CA -0.206 61.926 62.100 0.053 0.000 0.932 120 T CB 0.141 69.041 68.868 0.054 0.000 1.188 120 T HN 0.275 nan 8.240 nan 0.000 0.500 121 H N 1.429 120.504 119.070 0.008 0.000 2.936 121 H HA -0.094 4.425 4.556 -0.061 0.000 0.276 121 H C -0.065 175.264 175.328 0.002 0.000 1.216 121 H CA 0.542 56.592 56.048 0.003 0.000 1.132 121 H CB -1.831 27.931 29.762 0.001 0.000 1.303 121 H HN 0.485 nan 8.280 nan 0.000 0.370 122 E N -0.280 119.985 120.200 0.108 0.000 2.195 122 E HA 0.440 4.754 4.350 -0.061 0.000 0.271 122 E C 0.157 176.780 176.600 0.038 0.000 0.923 122 E CA -0.661 55.775 56.400 0.060 0.000 0.790 122 E CB 1.654 31.386 29.700 0.054 0.000 1.155 122 E HN 0.100 nan 8.360 nan 0.000 0.402 123 T N 2.216 116.783 114.554 0.022 0.000 2.899 123 T HA 0.237 4.550 4.350 -0.061 0.000 0.295 123 T C -0.389 174.327 174.700 0.026 0.000 1.033 123 T CA -0.248 61.860 62.100 0.013 0.000 1.084 123 T CB 0.263 69.132 68.868 0.000 0.000 0.979 123 T HN 0.287 nan 8.240 nan 0.000 0.532 124 N N 0.827 119.542 118.700 0.025 0.000 2.346 124 N HA 0.672 5.375 4.740 -0.061 0.000 0.289 124 N C -1.100 174.438 175.510 0.048 0.000 1.027 124 N CA -0.434 52.644 53.050 0.047 0.000 0.864 124 N CB 1.798 40.313 38.487 0.047 0.000 1.370 124 N HN 0.786 nan 8.380 nan 0.000 0.481 125 A N 1.321 124.181 122.820 0.067 0.000 2.527 125 A HA 0.865 5.148 4.320 -0.061 0.000 0.293 125 A C -1.844 175.810 177.584 0.116 0.000 1.117 125 A CA -0.497 51.583 52.037 0.072 0.000 0.723 125 A CB 1.305 20.327 19.000 0.036 0.000 1.313 125 A HN 0.544 nan 8.150 nan 0.000 0.411 126 L N 0.595 121.898 121.223 0.133 0.000 2.482 126 L HA 0.781 5.084 4.340 -0.061 0.000 0.263 126 L C -1.258 175.711 176.870 0.164 0.000 0.957 126 L CA 0.017 54.966 54.840 0.183 0.000 0.836 126 L CB 2.193 44.414 42.059 0.271 0.000 1.324 126 L HN 1.055 nan 8.230 nan 0.000 0.406 127 H N 3.827 122.905 119.070 0.013 0.000 3.029 127 H HA 0.702 5.222 4.556 -0.059 0.000 0.358 127 H C -1.980 173.267 175.328 -0.135 0.000 1.129 127 H CA -0.598 55.376 56.048 -0.122 0.000 1.230 127 H CB 1.451 31.128 29.762 -0.141 0.000 1.827 127 H HN 0.516 nan 8.280 nan 0.000 0.530 128 F N 3.515 122.832 119.950 -1.056 0.000 2.569 128 F HA 0.559 5.054 4.527 -0.053 0.000 0.312 128 F C -1.620 173.501 175.800 -1.131 0.000 1.109 128 F CA -1.276 56.090 58.000 -1.056 0.000 0.919 128 F CB 1.648 39.934 39.000 -1.190 0.000 1.211 128 F HN 0.560 nan 8.300 nan 0.000 0.446 129 M N 4.966 124.133 119.600 -0.721 0.000 2.142 129 M HA 0.600 5.043 4.480 -0.061 0.000 0.299 129 M C -2.386 173.645 176.300 -0.448 0.000 0.960 129 M CA -0.400 54.611 55.300 -0.481 0.000 0.920 129 M CB 1.241 33.728 32.600 -0.188 0.000 1.541 129 M HN 0.673 nan 8.290 nan 0.000 0.429 130 F N 3.939 123.844 119.950 -0.074 0.000 2.402 130 F HA 0.434 4.924 4.527 -0.063 0.000 0.355 130 F C 0.833 176.489 175.800 -0.240 0.000 1.123 130 F CA -0.559 57.308 58.000 -0.221 0.000 1.021 130 F CB 1.062 39.842 39.000 -0.367 0.000 1.160 130 F HN 0.631 nan 8.300 nan 0.000 0.451 131 N N 1.606 120.267 118.700 -0.064 0.000 2.184 131 N HA 0.066 4.769 4.740 -0.061 0.000 0.206 131 N C -0.340 175.122 175.510 -0.080 0.000 1.151 131 N CA 0.356 53.385 53.050 -0.035 0.000 0.878 131 N CB 0.841 39.330 38.487 0.002 0.000 1.014 131 N HN 0.606 nan 8.380 nan 0.000 0.512 132 Q N -0.285 119.394 119.800 -0.202 0.000 2.391 132 Q HA 0.313 4.616 4.340 -0.061 0.000 0.279 132 Q C -1.862 173.939 176.000 -0.332 0.000 1.028 132 Q CA -0.469 55.245 55.803 -0.148 0.000 0.836 132 Q CB 1.897 30.627 28.738 -0.014 0.000 1.414 132 Q HN -0.071 nan 8.270 nan 0.000 0.397 133 F N 0.681 120.695 119.950 0.106 0.000 2.460 133 F HA 0.378 4.868 4.527 -0.062 0.000 0.341 133 F C 0.470 176.292 175.800 0.037 0.000 1.130 133 F CA -0.411 57.616 58.000 0.046 0.000 0.962 133 F CB 2.036 41.037 39.000 0.002 0.000 1.171 133 F HN 0.254 nan 8.300 nan 0.000 0.436 134 S N 2.892 118.703 115.700 0.184 0.000 2.600 134 S HA 0.061 4.494 4.470 -0.061 0.000 0.265 134 S C 1.430 176.092 174.600 0.103 0.000 1.325 134 S CA -0.815 57.456 58.200 0.117 0.000 1.002 134 S CB 0.758 64.010 63.200 0.086 0.000 0.921 134 S HN 0.678 nan 8.310 nan 0.000 0.554 135 K N 0.988 121.429 120.400 0.069 0.000 2.439 135 K HA -0.040 4.244 4.320 -0.061 0.000 0.197 135 K C -0.254 176.364 176.600 0.030 0.000 1.041 135 K CA 1.189 57.504 56.287 0.047 0.000 0.970 135 K CB -0.174 32.348 32.500 0.036 0.000 0.773 135 K HN 0.495 nan 8.250 nan 0.000 0.479 136 D N 1.336 121.755 120.400 0.032 0.000 2.739 136 D HA 0.049 4.652 4.640 -0.061 0.000 0.335 136 D C -1.092 175.220 176.300 0.018 0.000 1.216 136 D CA -0.382 53.628 54.000 0.017 0.000 0.808 136 D CB 0.391 41.196 40.800 0.009 0.000 1.121 136 D HN -0.013 nan 8.370 nan 0.000 0.499 137 Q N 1.582 121.398 119.800 0.026 0.000 2.301 137 Q HA 0.103 4.407 4.340 -0.061 0.000 0.262 137 Q C 0.795 176.791 176.000 -0.007 0.000 1.168 137 Q CA 0.486 56.306 55.803 0.029 0.000 0.908 137 Q CB 0.592 29.349 28.738 0.031 0.000 1.348 137 Q HN 0.199 nan 8.270 nan 0.000 0.441 138 K N 2.076 122.460 120.400 -0.027 0.000 2.487 138 K HA -0.051 4.232 4.320 -0.061 0.000 0.192 138 K C -0.055 176.432 176.600 -0.189 0.000 1.027 138 K CA 0.884 57.112 56.287 -0.099 0.000 1.054 138 K CB 0.491 32.916 32.500 -0.124 0.000 0.824 138 K HN 0.625 nan 8.250 nan 0.000 0.510 139 D N -0.213 120.126 120.400 -0.102 0.000 2.369 139 D HA 0.032 4.635 4.640 -0.061 0.000 0.211 139 D C 0.272 176.514 176.300 -0.097 0.000 1.077 139 D CA -0.028 53.877 54.000 -0.159 0.000 0.842 139 D CB 0.142 40.923 40.800 -0.031 0.000 0.947 139 D HN -0.007 nan 8.370 nan 0.000 0.509 140 L N 0.673 121.887 121.223 -0.016 0.000 2.334 140 L HA 0.471 4.774 4.340 -0.061 0.000 0.276 140 L C -0.161 176.736 176.870 0.045 0.000 1.014 140 L CA -0.998 53.846 54.840 0.006 0.000 0.815 140 L CB 2.482 44.518 42.059 -0.039 0.000 1.268 140 L HN -0.168 nan 8.230 nan 0.000 0.428 141 I N 4.402 124.988 120.570 0.027 0.000 2.310 141 I HA 0.246 4.380 4.170 -0.061 0.000 0.287 141 I C -0.244 175.864 176.117 -0.016 0.000 1.073 141 I CA -0.311 60.990 61.300 0.002 0.000 1.216 141 I CB 0.775 38.733 38.000 -0.071 0.000 1.415 141 I HN 0.351 nan 8.210 nan 0.000 0.480 142 L N 6.916 128.126 121.223 -0.023 0.000 2.349 142 L HA 0.367 4.671 4.340 -0.061 0.000 0.275 142 L C -0.040 176.805 176.870 -0.042 0.000 1.115 142 L CA -0.149 54.666 54.840 -0.042 0.000 0.820 142 L CB 0.557 42.585 42.059 -0.052 0.000 1.135 142 L HN 0.550 nan 8.230 nan 0.000 0.445 143 Q N 1.421 121.192 119.800 -0.049 0.000 2.389 143 Q HA 0.613 4.916 4.340 -0.061 0.000 0.277 143 Q C 0.234 176.198 176.000 -0.060 0.000 1.082 143 Q CA -0.278 55.494 55.803 -0.053 0.000 0.810 143 Q CB 2.545 31.251 28.738 -0.053 0.000 1.374 143 Q HN 0.817 nan 8.270 nan 0.000 0.422 144 G N 1.870 110.634 108.800 -0.059 0.000 2.528 144 G HA2 -0.284 3.639 3.960 -0.061 0.000 0.262 144 G HA3 -0.284 3.639 3.960 -0.061 0.000 0.262 144 G C -0.327 174.541 174.900 -0.053 0.000 1.200 144 G CA 0.225 45.289 45.100 -0.059 0.000 0.951 144 G HN 0.722 nan 8.290 nan 0.000 0.566 145 D N 1.792 122.160 120.400 -0.054 0.000 2.325 145 D HA 0.470 5.074 4.640 -0.061 0.000 0.225 145 D C 1.265 177.533 176.300 -0.055 0.000 1.096 145 D CA 0.849 54.820 54.000 -0.048 0.000 0.844 145 D CB -0.163 40.612 40.800 -0.041 0.000 0.925 145 D HN 0.904 nan 8.370 nan 0.000 0.513 146 A N 1.000 123.780 122.820 -0.067 0.000 2.492 146 A HA 0.442 4.725 4.320 -0.061 0.000 0.254 146 A C 0.666 178.201 177.584 -0.082 0.000 1.091 146 A CA 0.052 52.037 52.037 -0.087 0.000 0.768 146 A CB -0.035 18.905 19.000 -0.100 0.000 1.028 146 A HN 0.132 nan 8.150 nan 0.000 0.498 147 T N 0.404 114.903 114.554 -0.090 0.000 2.906 147 T HA 0.791 5.104 4.350 -0.061 0.000 0.295 147 T C -0.012 174.628 174.700 -0.101 0.000 1.061 147 T CA -0.151 61.904 62.100 -0.076 0.000 1.000 147 T CB 1.649 70.490 68.868 -0.046 0.000 1.103 147 T HN 0.983 nan 8.240 nan 0.000 0.486 148 T N -2.568 111.944 114.554 -0.070 0.000 2.883 148 T HA 0.751 5.064 4.350 -0.061 0.000 0.284 148 T C 1.276 175.986 174.700 0.017 0.000 1.041 148 T CA -0.064 62.006 62.100 -0.050 0.000 1.007 148 T CB 1.105 69.956 68.868 -0.029 0.000 1.220 148 T HN 1.841 nan 8.240 nan 0.000 0.552 149 G N 0.451 109.296 108.800 0.075 0.000 2.396 149 G HA2 -0.292 3.631 3.960 -0.061 0.000 0.242 149 G HA3 -0.292 3.631 3.960 -0.061 0.000 0.242 149 G C 0.432 175.375 174.900 0.072 0.000 1.069 149 G CA 0.335 45.483 45.100 0.080 0.000 0.633 149 G HN 1.220 nan 8.290 nan 0.000 0.517 150 T N 2.295 116.881 114.554 0.053 0.000 2.800 150 T HA 0.395 4.708 4.350 -0.061 0.000 0.266 150 T C 0.821 175.564 174.700 0.072 0.000 0.939 150 T CA 0.954 63.084 62.100 0.050 0.000 1.199 150 T CB 0.043 68.932 68.868 0.034 0.000 0.899 150 T HN 0.520 nan 8.240 nan 0.000 0.555 151 D N 2.085 122.528 120.400 0.072 0.000 2.946 151 D HA -0.230 4.373 4.640 -0.061 0.000 0.202 151 D C 1.201 177.565 176.300 0.107 0.000 1.068 151 D CA 1.458 55.506 54.000 0.081 0.000 1.011 151 D CB -1.197 39.650 40.800 0.079 0.000 1.105 151 D HN 1.035 nan 8.370 nan 0.000 0.425 152 G N -0.122 108.758 108.800 0.133 0.000 2.141 152 G HA2 -0.261 3.662 3.960 -0.061 0.000 0.231 152 G HA3 -0.261 3.662 3.960 -0.061 0.000 0.231 152 G C 0.051 175.139 174.900 0.313 0.000 0.984 152 G CA 0.336 45.547 45.100 0.185 0.000 0.660 152 G HN 0.358 nan 8.290 nan 0.000 0.525 153 N N -0.474 118.384 118.700 0.263 0.000 2.477 153 N HA 0.693 5.396 4.740 -0.061 0.000 0.284 153 N C -0.582 174.978 175.510 0.083 0.000 1.182 153 N CA -0.734 52.494 53.050 0.296 0.000 0.949 153 N CB 1.644 40.239 38.487 0.181 0.000 1.204 153 N HN 0.276 nan 8.380 nan 0.000 0.526 154 L N 1.111 122.235 121.223 -0.165 0.000 2.276 154 L HA 0.323 4.627 4.340 -0.061 0.000 0.286 154 L C -0.455 176.290 176.870 -0.209 0.000 1.024 154 L CA -0.231 54.318 54.840 -0.486 0.000 0.826 154 L CB 0.355 41.746 42.059 -1.113 0.000 1.211 154 L HN 0.316 nan 8.230 nan 0.000 0.422 155 E N 6.293 126.408 120.200 -0.142 0.000 1.963 155 E HA 0.124 4.437 4.350 -0.061 0.000 0.274 155 E C 0.991 177.535 176.600 -0.094 0.000 1.061 155 E CA -0.097 56.258 56.400 -0.075 0.000 0.847 155 E CB 1.131 30.809 29.700 -0.037 0.000 1.083 155 E HN 0.777 nan 8.360 nan 0.000 0.402 156 L N 1.432 122.596 121.223 -0.098 0.000 2.017 156 L HA -0.137 4.166 4.340 -0.061 0.000 0.208 156 L C 1.524 178.350 176.870 -0.073 0.000 1.073 156 L CA 1.396 56.173 54.840 -0.105 0.000 0.745 156 L CB -0.277 41.712 42.059 -0.116 0.000 0.894 156 L HN 0.382 nan 8.230 nan 0.000 0.432 157 T N -2.927 111.600 114.554 -0.046 0.000 2.940 157 T HA 0.304 4.617 4.350 -0.061 0.000 0.288 157 T C 0.027 174.714 174.700 -0.022 0.000 1.033 157 T CA -0.906 61.174 62.100 -0.033 0.000 1.033 157 T CB 1.954 70.810 68.868 -0.019 0.000 1.079 157 T HN 0.032 nan 8.240 nan 0.000 0.496 158 R N 1.173 121.660 120.500 -0.021 0.000 2.504 158 R HA 0.339 4.642 4.340 -0.061 0.000 0.291 158 R C -1.180 175.118 176.300 -0.002 0.000 0.974 158 R CA 0.071 56.162 56.100 -0.014 0.000 1.077 158 R CB -0.211 30.079 30.300 -0.016 0.000 0.926 158 R HN 0.563 nan 8.270 nan 0.000 0.407 159 V N 4.820 124.734 119.914 0.001 0.000 2.577 159 V HA 0.156 4.239 4.120 -0.061 0.000 0.303 159 V C 0.117 176.216 176.094 0.009 0.000 1.042 159 V CA -0.738 61.568 62.300 0.010 0.000 0.872 159 V CB 1.895 33.728 31.823 0.018 0.000 0.998 159 V HN 1.042 nan 8.190 nan 0.000 0.423 160 S N 3.477 119.183 115.700 0.010 0.000 2.634 160 S HA 0.132 4.565 4.470 -0.061 0.000 0.254 160 S C 1.343 175.950 174.600 0.012 0.000 1.299 160 S CA 0.127 58.332 58.200 0.009 0.000 0.974 160 S CB 0.548 63.754 63.200 0.009 0.000 1.001 160 S HN 0.634 nan 8.310 nan 0.000 0.584 161 S N 0.722 116.428 115.700 0.010 0.000 2.447 161 S HA -0.075 4.358 4.470 -0.061 0.000 0.233 161 S C 1.693 176.303 174.600 0.015 0.000 1.006 161 S CA 1.108 59.315 58.200 0.012 0.000 0.957 161 S CB -0.776 62.430 63.200 0.010 0.000 0.773 161 S HN 0.802 nan 8.310 nan 0.000 0.507 162 N N 0.865 119.574 118.700 0.015 0.000 2.512 162 N HA -0.000 4.703 4.740 -0.061 0.000 0.183 162 N C 1.130 176.653 175.510 0.021 0.000 1.073 162 N CA 0.997 54.057 53.050 0.017 0.000 0.911 162 N CB -0.208 38.288 38.487 0.015 0.000 0.964 162 N HN 0.392 nan 8.380 nan 0.000 0.447 163 G N -1.239 107.574 108.800 0.022 0.000 2.159 163 G HA2 -0.261 3.662 3.960 -0.061 0.000 0.256 163 G HA3 -0.261 3.662 3.960 -0.061 0.000 0.256 163 G C 0.013 174.931 174.900 0.030 0.000 0.977 163 G CA 0.498 45.614 45.100 0.028 0.000 0.652 163 G HN 0.514 nan 8.290 nan 0.000 0.531 164 S N 1.782 117.498 115.700 0.027 0.000 2.541 164 S HA 0.687 5.120 4.470 -0.061 0.000 0.283 164 S C -1.989 172.628 174.600 0.029 0.000 1.196 164 S CA -1.097 57.120 58.200 0.029 0.000 1.062 164 S CB 1.604 64.820 63.200 0.026 0.000 1.009 164 S HN 0.262 nan 8.310 nan 0.000 0.502 165 P HA 0.190 nan 4.420 nan 0.000 0.275 165 P C -1.179 176.137 177.300 0.026 0.000 1.228 165 P CA -0.457 62.663 63.100 0.033 0.000 0.786 165 P CB 0.583 32.310 31.700 0.047 0.000 0.927 166 Q N 1.001 120.810 119.800 0.016 0.000 2.245 166 Q HA 0.440 4.743 4.340 -0.061 0.000 0.256 166 Q C 0.743 176.742 176.000 -0.001 0.000 0.942 166 Q CA -0.489 55.317 55.803 0.005 0.000 0.896 166 Q CB 2.176 30.912 28.738 -0.003 0.000 1.272 166 Q HN 0.557 nan 8.270 nan 0.000 0.442 167 G N 0.369 109.163 108.800 -0.011 0.000 2.651 167 G HA2 0.158 4.082 3.960 -0.061 0.000 0.260 167 G HA3 0.158 4.082 3.960 -0.061 0.000 0.260 167 G C -0.062 174.817 174.900 -0.036 0.000 1.216 167 G CA -0.355 44.729 45.100 -0.027 0.000 0.913 167 G HN 0.681 nan 8.290 nan 0.000 0.535 168 S N -1.437 114.233 115.700 -0.049 0.000 3.367 168 S HA -0.168 4.265 4.470 -0.061 0.000 0.375 168 S C 0.544 175.120 174.600 -0.041 0.000 0.962 168 S CA 0.997 59.167 58.200 -0.049 0.000 1.229 168 S CB -1.222 61.946 63.200 -0.054 0.000 0.905 168 S HN 0.970 nan 8.310 nan 0.000 0.482 169 S N -0.379 115.299 115.700 -0.036 0.000 2.578 169 S HA 0.820 5.253 4.470 -0.061 0.000 0.301 169 S C -0.311 174.263 174.600 -0.044 0.000 1.091 169 S CA -0.520 57.659 58.200 -0.036 0.000 1.032 169 S CB 1.549 64.732 63.200 -0.028 0.000 1.064 169 S HN 0.307 nan 8.310 nan 0.000 0.508 170 V N 1.730 121.612 119.914 -0.052 0.000 3.012 170 V HA 0.872 4.955 4.120 -0.061 0.000 0.307 170 V C 0.167 176.218 176.094 -0.072 0.000 1.166 170 V CA -0.196 62.064 62.300 -0.067 0.000 0.974 170 V CB 2.099 33.876 31.823 -0.078 0.000 1.040 170 V HN 1.098 nan 8.190 nan 0.000 0.428 171 G N 3.103 111.853 108.800 -0.084 0.000 2.742 171 G HA2 0.781 4.704 3.960 -0.061 0.000 0.296 171 G HA3 0.781 4.704 3.960 -0.061 0.000 0.296 171 G C -1.745 173.097 174.900 -0.097 0.000 1.436 171 G CA -0.717 44.331 45.100 -0.086 0.000 0.928 171 G HN 0.571 nan 8.290 nan 0.000 0.520 172 R N -0.604 119.847 120.500 -0.083 0.000 2.707 172 R HA 0.772 5.075 4.340 -0.061 0.000 0.272 172 R C -1.174 175.092 176.300 -0.057 0.000 1.011 172 R CA -0.891 55.179 56.100 -0.049 0.000 0.893 172 R CB 2.676 32.970 30.300 -0.010 0.000 1.233 172 R HN 0.873 nan 8.270 nan 0.000 0.464 173 A N 2.624 125.402 122.820 -0.069 0.000 2.353 173 A HA 0.651 4.934 4.320 -0.061 0.000 0.299 173 A C -1.454 176.134 177.584 0.007 0.000 1.089 173 A CA -0.529 51.471 52.037 -0.061 0.000 0.736 173 A CB 0.834 19.753 19.000 -0.135 0.000 1.195 173 A HN 0.400 nan 8.150 nan 0.000 0.447 174 L N 1.949 123.215 121.223 0.072 0.000 2.362 174 L HA 0.567 4.870 4.340 -0.061 0.000 0.271 174 L C -0.326 176.631 176.870 0.144 0.000 1.002 174 L CA -0.405 54.495 54.840 0.100 0.000 0.818 174 L CB 1.621 43.684 42.059 0.007 0.000 1.298 174 L HN 0.699 nan 8.230 nan 0.000 0.420 175 F N 1.204 121.167 119.950 0.022 0.000 2.495 175 F HA 0.066 4.566 4.527 -0.046 0.000 0.365 175 F C 1.031 176.791 175.800 -0.066 0.000 1.090 175 F CA 0.065 57.958 58.000 -0.178 0.000 1.235 175 F CB 0.486 39.144 39.000 -0.570 0.000 1.119 175 F HN 0.490 nan 8.300 nan 0.000 0.562 176 Y N 4.386 124.119 120.300 -0.944 0.000 2.165 176 Y HA -0.045 4.478 4.550 -0.046 0.000 0.286 176 Y C 1.307 176.916 175.900 -0.485 0.000 1.155 176 Y CA 1.560 59.291 58.100 -0.615 0.000 1.164 176 Y CB -0.449 37.687 38.460 -0.541 0.000 0.978 176 Y HN 0.589 nan 8.280 nan 0.000 0.513 177 A N 0.892 123.435 122.820 -0.461 0.000 2.363 177 A HA 0.362 4.645 4.320 -0.061 0.000 0.270 177 A C -2.488 175.181 177.584 0.141 0.000 1.121 177 A CA -1.421 50.605 52.037 -0.019 0.000 0.800 177 A CB -0.281 18.830 19.000 0.185 0.000 1.052 177 A HN 0.144 nan 8.150 nan 0.000 0.493 178 P HA 0.267 nan 4.420 nan 0.000 0.271 178 P C -0.745 176.820 177.300 0.441 0.000 1.216 178 P CA -0.022 63.217 63.100 0.231 0.000 0.771 178 P CB 0.889 32.671 31.700 0.137 0.000 0.864 179 V N 3.389 123.517 119.914 0.357 0.000 2.481 179 V HA 0.157 4.240 4.120 -0.061 0.000 0.286 179 V C 0.468 176.625 176.094 0.105 0.000 1.042 179 V CA -0.403 62.073 62.300 0.292 0.000 0.928 179 V CB 0.851 32.804 31.823 0.216 0.000 0.986 179 V HN 0.583 nan 8.190 nan 0.000 0.462 180 H N 3.573 122.446 119.070 -0.328 0.000 2.882 180 H HA 0.254 4.775 4.556 -0.058 0.000 0.258 180 H C 1.066 176.159 175.328 -0.392 0.000 1.579 180 H CA -0.518 54.959 56.048 -0.952 0.000 1.340 180 H CB 0.578 29.604 29.762 -1.227 0.000 1.645 180 H HN 0.688 nan 8.280 nan 0.000 0.541 181 I N 4.817 125.344 120.570 -0.072 0.000 2.700 181 I HA -0.124 4.009 4.170 -0.061 0.000 0.261 181 I C 0.037 176.286 176.117 0.220 0.000 1.219 181 I CA 0.740 62.109 61.300 0.115 0.000 1.463 181 I CB -0.058 38.042 38.000 0.167 0.000 1.092 181 I HN 0.563 nan 8.210 nan 0.000 0.452 182 W N -0.908 120.350 121.300 -0.071 0.000 3.057 182 W HA 0.516 5.141 4.660 -0.058 0.000 0.328 182 W C -1.452 174.953 176.519 -0.190 0.000 1.232 182 W CA -0.844 56.450 57.345 -0.084 0.000 1.187 182 W CB 0.447 29.924 29.460 0.029 0.000 1.417 182 W HN -0.164 nan 8.180 nan 0.000 0.569 183 E N 0.308 120.713 120.200 0.342 0.000 2.372 183 E HA 0.356 4.669 4.350 -0.061 0.000 0.279 183 E C -0.227 176.632 176.600 0.432 0.000 0.946 183 E CA -0.461 56.065 56.400 0.210 0.000 0.769 183 E CB 2.596 32.216 29.700 -0.134 0.000 1.230 183 E HN 0.327 nan 8.360 nan 0.000 0.442 184 S N 0.531 116.481 115.700 0.418 0.000 2.383 184 S HA -0.077 4.356 4.470 -0.061 0.000 0.227 184 S C 1.184 175.881 174.600 0.161 0.000 1.026 184 S CA 1.219 59.596 58.200 0.297 0.000 0.981 184 S CB 0.040 63.407 63.200 0.279 0.000 0.818 184 S HN 0.453 nan 8.310 nan 0.000 0.472 185 S N 1.162 116.940 115.700 0.130 0.000 2.634 185 S HA 0.446 4.879 4.470 -0.061 0.000 0.221 185 S C 0.380 175.024 174.600 0.072 0.000 0.952 185 S CA -0.229 58.027 58.200 0.092 0.000 0.930 185 S CB 0.108 63.359 63.200 0.085 0.000 0.780 185 S HN 0.495 nan 8.310 nan 0.000 0.498 186 A N 0.873 123.733 122.820 0.067 0.000 2.331 186 A HA 0.552 4.835 4.320 -0.061 0.000 0.283 186 A C 1.222 178.817 177.584 0.018 0.000 1.142 186 A CA -0.526 51.531 52.037 0.034 0.000 0.812 186 A CB 0.469 19.482 19.000 0.021 0.000 1.074 186 A HN 0.143 nan 8.150 nan 0.000 0.497 187 V N 2.532 122.433 119.914 -0.021 0.000 2.323 187 V HA -0.054 4.030 4.120 -0.061 0.000 0.244 187 V C 0.679 176.737 176.094 -0.060 0.000 1.041 187 V CA 1.683 63.945 62.300 -0.062 0.000 1.025 187 V CB -0.637 31.082 31.823 -0.173 0.000 0.656 187 V HN 0.643 nan 8.190 nan 0.000 0.451 188 V N -1.429 118.449 119.914 -0.060 0.000 2.925 188 V HA 0.913 4.996 4.120 -0.061 0.000 0.311 188 V C -0.659 175.424 176.094 -0.018 0.000 1.104 188 V CA -0.346 61.923 62.300 -0.052 0.000 0.954 188 V CB 1.572 33.348 31.823 -0.078 0.000 1.022 188 V HN 0.289 nan 8.190 nan 0.000 0.427 189 A N 2.336 125.161 122.820 0.009 0.000 2.456 189 A HA 0.922 5.205 4.320 -0.061 0.000 0.288 189 A C -0.511 177.128 177.584 0.091 0.000 1.042 189 A CA -0.061 52.018 52.037 0.069 0.000 0.738 189 A CB 1.750 20.834 19.000 0.141 0.000 1.266 189 A HN 1.527 nan 8.150 nan 0.000 0.407 190 S N 0.720 116.471 115.700 0.084 0.000 2.579 190 S HA 0.928 5.361 4.470 -0.061 0.000 0.272 190 S C -0.743 173.917 174.600 0.100 0.000 1.141 190 S CA -0.682 57.544 58.200 0.044 0.000 0.843 190 S CB 1.518 64.659 63.200 -0.098 0.000 1.122 190 S HN 1.854 nan 8.310 nan 0.000 0.468 191 F N -0.957 119.027 119.950 0.057 0.000 2.613 191 F HA 0.907 5.400 4.527 -0.056 0.000 0.314 191 F C -0.838 174.880 175.800 -0.136 0.000 1.075 191 F CA -0.849 57.078 58.000 -0.122 0.000 0.945 191 F CB 1.546 40.524 39.000 -0.036 0.000 1.310 191 F HN 0.884 nan 8.300 nan 0.000 0.467 192 E N 1.492 121.618 120.200 -0.124 0.000 2.321 192 E HA 0.728 5.041 4.350 -0.061 0.000 0.278 192 E C -2.028 174.498 176.600 -0.123 0.000 0.902 192 E CA -1.024 55.303 56.400 -0.121 0.000 0.758 192 E CB 2.232 31.840 29.700 -0.154 0.000 1.213 192 E HN 1.190 nan 8.360 nan 0.000 0.426 193 A N 2.475 125.278 122.820 -0.028 0.000 2.498 193 A HA 0.853 5.137 4.320 -0.061 0.000 0.298 193 A C -1.080 176.502 177.584 -0.003 0.000 1.075 193 A CA -0.509 51.533 52.037 0.009 0.000 0.714 193 A CB 2.280 21.174 19.000 -0.177 0.000 1.299 193 A HN 0.476 nan 8.150 nan 0.000 0.407 194 T N 1.126 115.749 114.554 0.115 0.000 2.982 194 T HA 0.710 5.023 4.350 -0.061 0.000 0.321 194 T C -1.213 173.653 174.700 0.276 0.000 1.229 194 T CA -0.257 61.814 62.100 -0.048 0.000 1.044 194 T CB 1.070 69.859 68.868 -0.130 0.000 1.184 194 T HN 1.415 nan 8.240 nan 0.000 0.477 195 F N -1.014 118.976 119.950 0.067 0.000 2.665 195 F HA 0.746 5.239 4.527 -0.057 0.000 0.308 195 F C -0.521 175.349 175.800 0.116 0.000 1.112 195 F CA -1.108 57.010 58.000 0.197 0.000 0.972 195 F CB 0.905 40.051 39.000 0.242 0.000 1.295 195 F HN 0.595 nan 8.300 nan 0.000 0.440 196 T N 0.746 115.470 114.554 0.283 0.000 2.855 196 T HA 0.854 5.167 4.350 -0.061 0.000 0.281 196 T C -0.942 173.909 174.700 0.251 0.000 1.007 196 T CA -0.526 61.590 62.100 0.027 0.000 1.009 196 T CB 1.667 70.517 68.868 -0.031 0.000 0.983 196 T HN 0.994 nan 8.240 nan 0.000 0.455 197 F N 0.826 120.915 119.950 0.232 0.000 2.650 197 F HA 0.876 5.366 4.527 -0.062 0.000 0.320 197 F C -1.632 174.306 175.800 0.230 0.000 1.091 197 F CA -2.025 56.129 58.000 0.256 0.000 0.962 197 F CB 1.457 40.645 39.000 0.313 0.000 1.363 197 F HN 0.609 nan 8.300 nan 0.000 0.482 198 L N 2.648 124.158 121.223 0.479 0.000 2.529 198 L HA 0.542 4.845 4.340 -0.061 0.000 0.258 198 L C -1.647 175.433 176.870 0.350 0.000 1.032 198 L CA -0.374 54.677 54.840 0.351 0.000 0.899 198 L CB 0.952 43.137 42.059 0.210 0.000 1.174 198 L HN 0.670 nan 8.230 nan 0.000 0.458 199 I N 4.322 125.151 120.570 0.433 0.000 2.269 199 I HA 0.288 4.421 4.170 -0.061 0.000 0.293 199 I C 0.166 176.404 176.117 0.201 0.000 1.106 199 I CA -0.186 61.298 61.300 0.307 0.000 1.248 199 I CB 0.577 38.791 38.000 0.358 0.000 1.444 199 I HN 0.545 nan 8.210 nan 0.000 0.497 200 K N 4.224 124.711 120.400 0.145 0.000 2.156 200 K HA 0.616 4.899 4.320 -0.061 0.000 0.254 200 K C -0.672 175.974 176.600 0.076 0.000 0.950 200 K CA -0.472 55.872 56.287 0.095 0.000 0.849 200 K CB 1.608 34.159 32.500 0.085 0.000 1.100 200 K HN 0.415 nan 8.250 nan 0.000 0.434 201 S N 3.616 119.347 115.700 0.052 0.000 2.653 201 S HA 0.268 4.702 4.470 -0.061 0.000 0.268 201 S C -2.056 172.562 174.600 0.030 0.000 1.153 201 S CA -1.228 57.000 58.200 0.047 0.000 1.036 201 S CB 1.213 64.441 63.200 0.046 0.000 1.103 201 S HN 0.647 nan 8.310 nan 0.000 0.466 202 P HA -0.127 nan 4.420 nan 0.000 0.216 202 P C 0.425 177.738 177.300 0.021 0.000 1.150 202 P CA 1.393 64.510 63.100 0.028 0.000 0.843 202 P CB -0.266 31.456 31.700 0.036 0.000 0.787 203 D N 0.582 121.002 120.400 0.032 0.000 2.233 203 D HA 0.025 4.628 4.640 -0.061 0.000 0.281 203 D C 1.331 177.608 176.300 -0.039 0.000 1.175 203 D CA 0.413 54.426 54.000 0.023 0.000 1.034 203 D CB -0.622 40.225 40.800 0.079 0.000 1.133 203 D HN 0.076 nan 8.370 nan 0.000 0.519 204 S N -4.059 111.581 115.700 -0.099 0.000 2.649 204 S HA 0.107 4.540 4.470 -0.061 0.000 0.246 204 S C 0.025 174.369 174.600 -0.427 0.000 1.057 204 S CA -0.521 57.530 58.200 -0.249 0.000 1.051 204 S CB -0.157 62.863 63.200 -0.300 0.000 1.018 204 S HN 0.465 nan 8.310 nan 0.000 0.569 205 H N 3.562 122.511 119.070 -0.202 0.000 2.539 205 H HA 0.453 4.972 4.556 -0.062 0.000 0.247 205 H C -2.932 172.280 175.328 -0.194 0.000 1.363 205 H CA -1.615 54.241 56.048 -0.321 0.000 1.371 205 H CB 1.068 30.323 29.762 -0.846 0.000 1.438 205 H HN 0.383 nan 8.280 nan 0.000 0.523 206 P HA 0.427 nan 4.420 nan 0.000 0.277 206 P C -0.649 176.775 177.300 0.205 0.000 1.240 206 P CA -0.349 62.814 63.100 0.105 0.000 0.798 206 P CB 2.107 33.846 31.700 0.065 0.000 0.979 207 A N 1.743 124.681 122.820 0.195 0.000 2.608 207 A HA 0.459 4.742 4.320 -0.061 0.000 0.292 207 A C -0.622 177.036 177.584 0.124 0.000 1.066 207 A CA -0.424 51.737 52.037 0.207 0.000 0.676 207 A CB 0.672 19.759 19.000 0.145 0.000 1.277 207 A HN 0.380 nan 8.150 nan 0.000 0.413 208 D N -0.343 120.117 120.400 0.100 0.000 2.433 208 D HA 0.457 5.061 4.640 -0.061 0.000 0.211 208 D C 0.609 176.983 176.300 0.123 0.000 1.114 208 D CA 1.512 55.591 54.000 0.132 0.000 0.837 208 D CB 1.008 41.859 40.800 0.085 0.000 0.984 208 D HN 1.452 nan 8.370 nan 0.000 0.505 209 G N -0.036 108.822 108.800 0.097 0.000 2.381 209 G HA2 0.003 3.926 3.960 -0.061 0.000 0.672 209 G HA3 0.003 3.926 3.960 -0.061 0.000 0.672 209 G C -1.196 173.709 174.900 0.009 0.000 1.324 209 G CA -1.000 44.147 45.100 0.077 0.000 0.975 209 G HN 0.050 nan 8.290 nan 0.000 0.593 210 I N 0.306 120.851 120.570 -0.042 0.000 2.797 210 I HA 0.830 4.963 4.170 -0.061 0.000 0.307 210 I C 0.487 176.559 176.117 -0.075 0.000 1.033 210 I CA -0.746 60.494 61.300 -0.101 0.000 1.071 210 I CB 2.205 40.095 38.000 -0.183 0.000 1.255 210 I HN 1.396 nan 8.210 nan 0.000 0.445 211 A N 3.331 126.103 122.820 -0.081 0.000 2.532 211 A HA 0.544 4.827 4.320 -0.061 0.000 0.296 211 A C -1.360 176.229 177.584 0.009 0.000 1.058 211 A CA -0.412 51.635 52.037 0.015 0.000 0.729 211 A CB 0.993 20.012 19.000 0.030 0.000 1.285 211 A HN 0.558 nan 8.150 nan 0.000 0.396 212 F N 3.524 123.470 119.950 -0.007 0.000 2.384 212 F HA 0.789 5.281 4.527 -0.058 0.000 0.338 212 F C -0.627 175.234 175.800 0.101 0.000 1.103 212 F CA -0.821 57.140 58.000 -0.065 0.000 1.157 212 F CB 0.609 39.712 39.000 0.172 0.000 1.167 212 F HN 0.682 nan 8.300 nan 0.000 0.529 213 F N 4.755 124.056 119.950 -1.083 0.000 2.645 213 F HA 0.772 5.257 4.527 -0.070 0.000 0.310 213 F C -2.107 173.223 175.800 -0.785 0.000 1.102 213 F CA -1.671 55.879 58.000 -0.749 0.000 0.952 213 F CB 1.006 39.766 39.000 -0.399 0.000 1.326 213 F HN 0.337 nan 8.300 nan 0.000 0.456 214 I N 2.485 122.844 120.570 -0.350 0.000 2.509 214 I HA 0.711 4.844 4.170 -0.061 0.000 0.293 214 I C -0.649 175.514 176.117 0.076 0.000 1.020 214 I CA -0.571 60.578 61.300 -0.252 0.000 1.088 214 I CB 2.259 40.160 38.000 -0.165 0.000 1.267 214 I HN 0.926 nan 8.210 nan 0.000 0.430 215 S N 3.367 119.120 115.700 0.088 0.000 2.656 215 S HA 0.462 4.896 4.470 -0.061 0.000 0.273 215 S C -1.157 173.498 174.600 0.092 0.000 1.168 215 S CA -1.177 57.113 58.200 0.149 0.000 0.817 215 S CB 1.415 64.769 63.200 0.257 0.000 1.146 215 S HN 0.648 nan 8.310 nan 0.000 0.475 216 N N 0.483 119.229 118.700 0.077 0.000 2.479 216 N HA 0.136 4.840 4.740 -0.061 0.000 0.257 216 N C 1.226 176.761 175.510 0.041 0.000 1.232 216 N CA -0.453 52.635 53.050 0.063 0.000 0.920 216 N CB 0.164 38.681 38.487 0.051 0.000 1.105 216 N HN 0.715 nan 8.380 nan 0.000 0.444 217 I N 0.625 121.213 120.570 0.030 0.000 2.143 217 I HA -0.370 3.763 4.170 -0.061 0.000 0.245 217 I C 0.927 177.020 176.117 -0.039 0.000 1.068 217 I CA 2.286 63.581 61.300 -0.008 0.000 1.326 217 I CB -0.532 37.451 38.000 -0.029 0.000 1.028 217 I HN 0.692 nan 8.210 nan 0.000 0.412 218 D N -0.242 120.135 120.400 -0.038 0.000 2.413 218 D HA 0.029 4.632 4.640 -0.061 0.000 0.237 218 D C 0.617 176.891 176.300 -0.042 0.000 1.171 218 D CA -0.133 53.836 54.000 -0.052 0.000 0.839 218 D CB -0.015 40.754 40.800 -0.052 0.000 0.950 218 D HN 0.027 nan 8.370 nan 0.000 0.499 219 S N 0.519 116.205 115.700 -0.024 0.000 2.549 219 S HA 0.324 4.757 4.470 -0.061 0.000 0.286 219 S C -0.002 174.563 174.600 -0.058 0.000 1.314 219 S CA -0.512 57.666 58.200 -0.036 0.000 1.062 219 S CB 0.247 63.447 63.200 -0.001 0.000 0.865 219 S HN 0.425 nan 8.310 nan 0.000 0.498 220 S N 4.719 120.366 115.700 -0.089 0.000 2.541 220 S HA 0.521 4.954 4.470 -0.061 0.000 0.280 220 S C -0.350 174.172 174.600 -0.131 0.000 1.112 220 S CA -1.034 57.109 58.200 -0.095 0.000 0.925 220 S CB 0.653 63.809 63.200 -0.074 0.000 1.067 220 S HN 0.718 nan 8.310 nan 0.000 0.479 221 I N 2.309 122.798 120.570 -0.135 0.000 2.906 221 I HA 0.050 4.183 4.170 -0.061 0.000 0.301 221 I C -2.125 173.916 176.117 -0.127 0.000 1.221 221 I CA -0.869 60.337 61.300 -0.156 0.000 1.435 221 I CB -0.418 37.505 38.000 -0.128 0.000 1.345 221 I HN 0.413 nan 8.210 nan 0.000 0.558 222 P HA 0.042 nan 4.420 nan 0.000 0.268 222 P C -0.595 176.660 177.300 -0.075 0.000 1.205 222 P CA -0.047 62.995 63.100 -0.097 0.000 0.771 222 P CB 0.506 32.148 31.700 -0.097 0.000 0.858 223 S N 2.000 117.666 115.700 -0.056 0.000 2.516 223 S HA 0.348 4.781 4.470 -0.061 0.000 0.282 223 S C 1.299 175.874 174.600 -0.042 0.000 1.286 223 S CA 0.706 58.877 58.200 -0.048 0.000 1.066 223 S CB -0.374 62.803 63.200 -0.039 0.000 0.884 223 S HN 0.910 nan 8.310 nan 0.000 0.491 224 G N 2.625 111.399 108.800 -0.044 0.000 2.273 224 G HA2 -0.277 3.646 3.960 -0.061 0.000 0.280 224 G HA3 -0.277 3.646 3.960 -0.061 0.000 0.280 224 G C 0.337 175.214 174.900 -0.038 0.000 1.047 224 G CA 0.262 45.338 45.100 -0.040 0.000 0.869 224 G HN 1.104 nan 8.290 nan 0.000 0.502 225 S N -0.550 115.120 115.700 -0.049 0.000 2.596 225 S HA 0.511 4.944 4.470 -0.061 0.000 0.248 225 S C 1.024 175.593 174.600 -0.053 0.000 1.162 225 S CA 0.612 58.783 58.200 -0.049 0.000 1.185 225 S CB 0.217 63.372 63.200 -0.075 0.000 0.833 225 S HN 1.321 nan 8.310 nan 0.000 0.472 226 T N -1.837 112.689 114.554 -0.045 0.000 2.833 226 T HA 0.718 5.031 4.350 -0.061 0.000 0.292 226 T C 1.297 175.978 174.700 -0.032 0.000 1.031 226 T CA 0.053 62.126 62.100 -0.045 0.000 0.937 226 T CB -0.051 68.789 68.868 -0.048 0.000 1.256 226 T HN 1.269 nan 8.240 nan 0.000 0.551 227 G N 1.354 110.134 108.800 -0.034 0.000 2.614 227 G HA2 -0.382 3.541 3.960 -0.061 0.000 0.303 227 G HA3 -0.382 3.541 3.960 -0.061 0.000 0.303 227 G C 0.815 175.721 174.900 0.011 0.000 1.270 227 G CA 0.817 45.899 45.100 -0.029 0.000 0.988 227 G HN 1.009 nan 8.290 nan 0.000 0.551 228 R N 0.071 120.589 120.500 0.031 0.000 2.185 228 R HA -0.024 4.279 4.340 -0.061 0.000 0.247 228 R C 2.554 178.905 176.300 0.085 0.000 1.159 228 R CA 1.850 57.998 56.100 0.080 0.000 0.988 228 R CB -0.529 29.820 30.300 0.082 0.000 0.871 228 R HN 0.462 nan 8.270 nan 0.000 0.458 229 L N 0.805 122.065 121.223 0.061 0.000 2.552 229 L HA 0.070 4.373 4.340 -0.061 0.000 0.227 229 L C 0.349 177.251 176.870 0.053 0.000 1.146 229 L CA 0.104 54.996 54.840 0.088 0.000 0.858 229 L CB -0.483 41.611 42.059 0.059 0.000 0.969 229 L HN 0.224 nan 8.230 nan 0.000 0.451 230 L N 1.029 122.260 121.223 0.013 0.000 3.833 230 L HA -0.277 4.026 4.340 -0.061 0.000 0.447 230 L C 1.276 178.061 176.870 -0.142 0.000 1.213 230 L CA 0.389 55.205 54.840 -0.041 0.000 0.801 230 L CB -2.425 39.630 42.059 -0.006 0.000 1.676 230 L HN 0.530 nan 8.230 nan 0.000 0.883 231 G N -0.832 107.881 108.800 -0.145 0.000 2.309 231 G HA2 -0.327 3.597 3.960 -0.061 0.000 0.286 231 G HA3 -0.327 3.597 3.960 -0.061 0.000 0.286 231 G C 0.808 175.483 174.900 -0.376 0.000 1.002 231 G CA 1.019 45.989 45.100 -0.217 0.000 0.786 231 G HN 0.579 nan 8.290 nan 0.000 0.511 232 L N -2.878 118.066 121.223 -0.466 0.000 2.624 232 L HA 0.464 4.767 4.340 -0.061 0.000 0.222 232 L C 0.417 176.722 176.870 -0.943 0.000 1.046 232 L CA -0.037 54.283 54.840 -0.867 0.000 0.872 232 L CB 0.278 41.617 42.059 -1.201 0.000 1.190 232 L HN 0.098 nan 8.230 nan 0.000 0.487 233 F N 0.434 120.304 119.950 -0.134 0.000 2.520 233 F HA 0.416 4.909 4.527 -0.056 0.000 0.322 233 F C -1.599 174.156 175.800 -0.075 0.000 1.103 233 F CA -2.314 55.630 58.000 -0.093 0.000 0.926 233 F CB 0.726 39.686 39.000 -0.067 0.000 1.154 233 F HN -0.306 nan 8.300 nan 0.000 0.453 234 P HA -0.101 nan 4.420 nan 0.000 0.215 234 P C -0.361 176.967 177.300 0.048 0.000 1.157 234 P CA 1.367 64.492 63.100 0.041 0.000 0.863 234 P CB 0.050 31.765 31.700 0.025 0.000 0.787 235 D N -1.787 118.650 120.400 0.063 0.000 2.414 235 D HA 0.478 5.082 4.640 -0.061 0.000 0.241 235 D C 0.079 176.393 176.300 0.023 0.000 1.008 235 D CA -1.095 52.923 54.000 0.031 0.000 1.001 235 D CB 0.496 41.302 40.800 0.011 0.000 1.277 235 D HN -0.038 nan 8.370 nan 0.000 0.538 236 A N 0.391 123.211 122.820 -0.001 0.000 2.411 236 A HA 0.171 4.454 4.320 -0.061 0.000 0.251 236 A C 0.015 177.567 177.584 -0.054 0.000 1.317 236 A CA -0.391 51.632 52.037 -0.023 0.000 0.904 236 A CB -1.344 17.652 19.000 -0.007 0.000 0.993 236 A HN 0.553 nan 8.150 nan 0.000 0.504 237 N N 0.000 118.666 118.700 -0.056 0.000 1.763 237 N HA 0.000 4.703 4.740 -0.061 0.000 0.220 237 N CA 0.000 53.013 53.050 -0.062 0.000 0.885 237 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667