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 1gkb_1_A 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 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.020 19.000 0.034 0.000 0.831 2 D N 0.772 121.172 120.400 -0.000 0.000 2.354 2 D HA 0.433 5.018 4.640 -0.092 0.000 0.238 2 D C 0.019 176.336 176.300 0.027 0.000 1.250 2 D CA 0.873 54.870 54.000 -0.006 0.000 0.911 2 D CB 0.487 41.250 40.800 -0.061 0.000 1.163 2 D HN 0.394 nan 8.370 nan 0.000 0.456 3 T N 1.371 115.947 114.554 0.037 0.000 2.791 3 T HA 0.437 4.732 4.350 -0.092 0.000 0.288 3 T C -0.225 174.511 174.700 0.061 0.000 0.999 3 T CA -0.585 61.558 62.100 0.072 0.000 0.952 3 T CB 0.571 69.491 68.868 0.088 0.000 0.938 3 T HN 0.097 nan 8.240 nan 0.000 0.444 4 I N 3.849 124.468 120.570 0.082 0.000 2.465 4 I HA 0.495 4.610 4.170 -0.092 0.000 0.291 4 I C -0.369 175.829 176.117 0.134 0.000 1.014 4 I CA -0.935 60.389 61.300 0.040 0.000 1.093 4 I CB 1.868 39.734 38.000 -0.222 0.000 1.267 4 I HN 0.301 nan 8.210 nan 0.000 0.431 5 V N 5.122 125.100 119.914 0.107 0.000 2.495 5 V HA 0.899 4.964 4.120 -0.092 0.000 0.298 5 V C 0.043 176.212 176.094 0.124 0.000 1.031 5 V CA -0.399 61.982 62.300 0.134 0.000 0.871 5 V CB 1.805 33.696 31.823 0.113 0.000 0.988 5 V HN 0.940 nan 8.190 nan 0.000 0.432 6 A N 4.083 127.004 122.820 0.169 0.000 2.587 6 A HA 0.894 5.159 4.320 -0.092 0.000 0.293 6 A C -1.502 176.210 177.584 0.214 0.000 1.087 6 A CA -0.562 51.576 52.037 0.169 0.000 0.692 6 A CB 2.128 21.205 19.000 0.129 0.000 1.291 6 A HN 0.590 nan 8.150 nan 0.000 0.407 7 V N 2.036 122.106 119.914 0.260 0.000 2.384 7 V HA 0.440 4.505 4.120 -0.092 0.000 0.287 7 V C -0.182 176.007 176.094 0.158 0.000 1.020 7 V CA -0.348 62.089 62.300 0.227 0.000 0.850 7 V CB 1.191 33.192 31.823 0.297 0.000 0.987 7 V HN 0.976 nan 8.190 nan 0.000 0.436 8 E N 5.226 125.479 120.200 0.089 0.000 2.191 8 E HA 0.680 4.975 4.350 -0.092 0.000 0.274 8 E C -1.503 175.047 176.600 -0.083 0.000 0.948 8 E CA -0.990 55.427 56.400 0.028 0.000 0.802 8 E CB 1.962 31.695 29.700 0.055 0.000 1.137 8 E HN 0.347 nan 8.360 nan 0.000 0.397 9 L N 3.009 124.136 121.223 -0.159 0.000 2.313 9 L HA 0.255 4.540 4.340 -0.092 0.000 0.273 9 L C -0.710 176.146 176.870 -0.023 0.000 1.028 9 L CA -0.298 54.308 54.840 -0.389 0.000 0.871 9 L CB 0.825 42.466 42.059 -0.697 0.000 1.242 9 L HN 0.607 nan 8.230 nan 0.000 0.434 10 D N 0.969 121.361 120.400 -0.014 0.000 2.373 10 D HA 0.175 4.760 4.640 -0.092 0.000 0.227 10 D C 1.129 177.474 176.300 0.075 0.000 1.091 10 D CA -0.072 53.885 54.000 -0.071 0.000 0.840 10 D CB 1.431 41.933 40.800 -0.497 0.000 1.060 10 D HN 0.573 nan 8.370 nan 0.000 0.502 11 T N 0.997 115.655 114.554 0.172 0.000 3.100 11 T HA 0.045 4.340 4.350 -0.092 0.000 0.253 11 T C 0.484 175.235 174.700 0.085 0.000 1.118 11 T CA 0.122 62.283 62.100 0.101 0.000 1.058 11 T CB -0.153 68.770 68.868 0.091 0.000 0.953 11 T HN 0.355 nan 8.240 nan 0.000 0.515 12 Y N 2.226 122.523 120.300 -0.004 0.000 2.329 12 Y HA 0.488 4.983 4.550 -0.092 0.000 0.328 12 Y C -3.100 172.842 175.900 0.071 0.000 0.992 12 Y CA -3.020 55.077 58.100 -0.007 0.000 1.151 12 Y CB 2.080 40.531 38.460 -0.015 0.000 1.150 12 Y HN -0.070 nan 8.280 nan 0.000 0.450 13 P HA 0.184 nan 4.420 nan 0.000 0.274 13 P C -1.387 175.808 177.300 -0.176 0.000 1.291 13 P CA 0.058 63.042 63.100 -0.193 0.000 0.815 13 P CB 0.186 31.744 31.700 -0.237 0.000 0.897 14 N N 1.347 120.092 118.700 0.075 0.000 2.767 14 N HA 0.086 4.771 4.740 -0.092 0.000 0.238 14 N C 1.213 176.740 175.510 0.029 0.000 1.083 14 N CA -0.232 52.895 53.050 0.129 0.000 0.964 14 N CB 0.202 38.803 38.487 0.190 0.000 1.252 14 N HN 0.333 nan 8.380 nan 0.000 0.512 15 T N -2.528 112.018 114.554 -0.012 0.000 2.995 15 T HA -0.159 4.135 4.350 -0.092 0.000 0.269 15 T C 1.279 175.963 174.700 -0.025 0.000 1.091 15 T CA 0.684 62.755 62.100 -0.049 0.000 1.128 15 T CB -0.057 68.771 68.868 -0.065 0.000 0.891 15 T HN 0.412 nan 8.240 nan 0.000 0.492 16 D N 2.660 123.064 120.400 0.005 0.000 2.312 16 D HA -0.074 4.511 4.640 -0.092 0.000 0.211 16 D C 1.537 177.834 176.300 -0.004 0.000 0.964 16 D CA 0.510 54.513 54.000 0.004 0.000 0.877 16 D CB -0.457 40.356 40.800 0.021 0.000 0.924 16 D HN 0.764 nan 8.370 nan 0.000 0.515 17 I N -4.905 115.663 120.570 -0.003 0.000 3.762 17 I HA 0.609 4.723 4.170 -0.092 0.000 0.333 17 I C 1.072 177.166 176.117 -0.038 0.000 1.566 17 I CA -0.284 61.006 61.300 -0.017 0.000 1.129 17 I CB 0.742 38.739 38.000 -0.004 0.000 1.218 17 I HN -0.007 nan 8.210 nan 0.000 0.456 18 G N 0.402 109.170 108.800 -0.053 0.000 2.175 18 G HA2 -0.240 3.665 3.960 -0.092 0.000 0.244 18 G HA3 -0.240 3.665 3.960 -0.092 0.000 0.244 18 G C -0.175 174.648 174.900 -0.129 0.000 0.982 18 G CA 0.103 45.153 45.100 -0.083 0.000 0.641 18 G HN 0.492 nan 8.290 nan 0.000 0.527 19 D N 1.904 122.229 120.400 -0.126 0.000 2.382 19 D HA 0.426 5.011 4.640 -0.092 0.000 0.240 19 D C -1.328 174.754 176.300 -0.363 0.000 1.146 19 D CA -0.750 53.099 54.000 -0.253 0.000 0.897 19 D CB 1.026 41.770 40.800 -0.093 0.000 1.197 19 D HN 0.233 nan 8.370 nan 0.000 0.432 20 P HA 0.056 nan 4.420 nan 0.000 0.274 20 P C -0.073 176.811 177.300 -0.692 0.000 1.256 20 P CA -0.353 62.326 63.100 -0.702 0.000 0.795 20 P CB 0.413 31.482 31.700 -1.052 0.000 1.038 21 S N -0.428 114.900 115.700 -0.620 0.000 2.871 21 S HA 0.199 4.614 4.470 -0.092 0.000 0.254 21 S C -0.144 174.349 174.600 -0.178 0.000 1.088 21 S CA -0.275 57.740 58.200 -0.308 0.000 1.166 21 S CB -1.607 61.520 63.200 -0.121 0.000 0.826 21 S HN 0.473 nan 8.310 nan 0.000 0.471 22 Y N -4.366 115.945 120.300 0.019 0.000 2.624 22 Y HA 0.720 5.215 4.550 -0.092 0.000 0.334 22 Y C -3.550 172.468 175.900 0.196 0.000 1.155 22 Y CA -3.455 54.676 58.100 0.052 0.000 1.046 22 Y CB -0.263 38.226 38.460 0.049 0.000 1.316 22 Y HN -0.155 nan 8.280 nan 0.000 0.457 23 P HA 0.153 nan 4.420 nan 0.000 0.266 23 P C -0.800 176.846 177.300 0.577 0.000 1.195 23 P CA 0.856 64.127 63.100 0.285 0.000 0.768 23 P CB 0.217 31.908 31.700 -0.014 0.000 0.838 24 H N 1.380 120.753 119.070 0.506 0.000 3.017 24 H HA 0.547 5.047 4.556 -0.092 0.000 0.346 24 H C -0.744 174.801 175.328 0.362 0.000 1.286 24 H CA -1.157 55.179 56.048 0.480 0.000 1.120 24 H CB 0.777 30.738 29.762 0.332 0.000 1.860 24 H HN 0.308 nan 8.280 nan 0.000 0.542 25 I N -0.654 120.070 120.570 0.256 0.000 2.525 25 I HA 0.881 4.996 4.170 -0.092 0.000 0.301 25 I C -0.219 175.991 176.117 0.156 0.000 0.992 25 I CA -0.809 60.508 61.300 0.027 0.000 1.162 25 I CB 2.077 39.986 38.000 -0.153 0.000 1.332 25 I HN 0.763 nan 8.210 nan 0.000 0.458 26 G N 5.415 114.282 108.800 0.111 0.000 2.690 26 G HA2 0.597 4.502 3.960 -0.092 0.000 0.291 26 G HA3 0.597 4.502 3.960 -0.092 0.000 0.291 26 G C -1.279 173.677 174.900 0.094 0.000 1.403 26 G CA -0.692 44.487 45.100 0.132 0.000 0.864 26 G HN 0.492 nan 8.290 nan 0.000 0.480 27 I N 1.602 122.208 120.570 0.060 0.000 2.339 27 I HA 0.326 4.441 4.170 -0.092 0.000 0.290 27 I C -1.069 175.050 176.117 0.003 0.000 0.994 27 I CA -0.662 60.676 61.300 0.063 0.000 1.191 27 I CB 1.537 39.584 38.000 0.078 0.000 1.343 27 I HN 0.281 nan 8.210 nan 0.000 0.458 28 D N 7.266 127.712 120.400 0.076 0.000 2.381 28 D HA 0.417 5.002 4.640 -0.092 0.000 0.235 28 D C -0.148 176.223 176.300 0.120 0.000 1.068 28 D CA -0.196 53.849 54.000 0.075 0.000 0.832 28 D CB 2.238 43.150 40.800 0.187 0.000 1.101 28 D HN 0.147 nan 8.370 nan 0.000 0.515 29 I N 2.687 123.289 120.570 0.054 0.000 2.428 29 I HA 0.150 4.264 4.170 -0.092 0.000 0.279 29 I C 0.751 176.918 176.117 0.083 0.000 1.040 29 I CA -0.459 60.902 61.300 0.100 0.000 1.171 29 I CB 0.576 38.642 38.000 0.111 0.000 1.312 29 I HN 0.441 nan 8.210 nan 0.000 0.470 30 K N 1.652 122.159 120.400 0.178 0.000 3.274 30 K HA -0.192 4.073 4.320 -0.092 0.000 0.300 30 K C 0.226 176.807 176.600 -0.031 0.000 1.230 30 K CA 0.918 57.315 56.287 0.184 0.000 0.884 30 K CB -0.932 31.635 32.500 0.112 0.000 1.242 30 K HN 0.634 nan 8.250 nan 0.000 0.467 31 S N -0.852 114.645 115.700 -0.338 0.000 2.543 31 S HA 0.305 4.720 4.470 -0.092 0.000 0.274 31 S C 0.157 174.129 174.600 -1.046 0.000 1.149 31 S CA -0.349 57.371 58.200 -0.800 0.000 0.866 31 S CB 2.305 65.292 63.200 -0.355 0.000 1.111 31 S HN 0.045 nan 8.310 nan 0.000 0.457 32 V N 3.691 122.888 119.914 -1.195 0.000 3.141 32 V HA 0.211 4.276 4.120 -0.092 0.000 0.265 32 V C 0.957 176.922 176.094 -0.215 0.000 1.126 32 V CA 1.157 63.145 62.300 -0.521 0.000 1.141 32 V CB -0.548 31.129 31.823 -0.244 0.000 0.743 32 V HN 0.698 nan 8.190 nan 0.000 0.492 33 R N 1.492 121.847 120.500 -0.242 0.000 2.325 33 R HA 0.243 4.528 4.340 -0.092 0.000 0.323 33 R C 0.425 176.645 176.300 -0.134 0.000 1.177 33 R CA -0.082 55.931 56.100 -0.144 0.000 1.018 33 R CB 0.349 30.566 30.300 -0.137 0.000 1.070 33 R HN 0.346 nan 8.270 nan 0.000 0.495 34 S N 2.792 118.439 115.700 -0.088 0.000 2.558 34 S HA -0.015 4.400 4.470 -0.092 0.000 0.288 34 S C 1.202 175.708 174.600 -0.156 0.000 1.318 34 S CA -0.279 57.868 58.200 -0.089 0.000 1.056 34 S CB 0.757 63.947 63.200 -0.017 0.000 0.853 34 S HN 0.435 nan 8.310 nan 0.000 0.505 35 K N 1.181 121.419 120.400 -0.270 0.000 2.217 35 K HA 0.109 4.374 4.320 -0.092 0.000 0.202 35 K C 0.433 176.814 176.600 -0.365 0.000 1.051 35 K CA 0.964 56.981 56.287 -0.451 0.000 0.952 35 K CB -0.120 31.743 32.500 -1.062 0.000 0.736 35 K HN 0.448 nan 8.250 nan 0.000 0.453 36 K N 0.215 120.474 120.400 -0.236 0.000 2.542 36 K HA 0.192 4.457 4.320 -0.092 0.000 0.259 36 K C -1.310 175.293 176.600 0.006 0.000 0.932 36 K CA -0.308 55.939 56.287 -0.066 0.000 0.820 36 K CB 1.687 34.196 32.500 0.015 0.000 1.345 36 K HN 0.036 nan 8.250 nan 0.000 0.432 37 T N -0.320 114.263 114.554 0.049 0.000 2.907 37 T HA 0.937 5.232 4.350 -0.092 0.000 0.290 37 T C -0.966 173.825 174.700 0.152 0.000 1.066 37 T CA -0.909 61.260 62.100 0.115 0.000 1.012 37 T CB 1.833 70.752 68.868 0.086 0.000 1.184 37 T HN 0.600 nan 8.240 nan 0.000 0.522 38 A N 0.983 123.932 122.820 0.216 0.000 2.486 38 A HA 0.736 5.001 4.320 -0.092 0.000 0.300 38 A C -0.385 177.393 177.584 0.324 0.000 1.048 38 A CA -1.049 51.117 52.037 0.216 0.000 0.696 38 A CB 1.483 20.567 19.000 0.140 0.000 1.278 38 A HN 1.073 nan 8.150 nan 0.000 0.405 39 K N 0.796 121.341 120.400 0.241 0.000 2.436 39 K HA 0.180 4.445 4.320 -0.092 0.000 0.275 39 K C -1.043 175.729 176.600 0.287 0.000 0.999 39 K CA 0.304 56.688 56.287 0.162 0.000 0.980 39 K CB 0.391 32.686 32.500 -0.342 0.000 0.919 39 K HN 0.655 nan 8.250 nan 0.000 0.484 40 W N 5.757 127.134 121.300 0.128 0.000 2.499 40 W HA 0.323 4.929 4.660 -0.091 0.000 0.320 40 W C -1.264 175.330 176.519 0.125 0.000 1.010 40 W CA -1.178 56.242 57.345 0.125 0.000 1.267 40 W CB 0.649 30.190 29.460 0.134 0.000 1.316 40 W HN 0.510 nan 8.180 nan 0.000 0.431 41 N N 7.677 126.476 118.700 0.165 0.000 2.739 41 N HA 0.073 4.757 4.740 -0.092 0.000 0.266 41 N C 0.172 175.575 175.510 -0.179 0.000 1.168 41 N CA 0.024 53.054 53.050 -0.033 0.000 1.055 41 N CB 0.143 38.660 38.487 0.051 0.000 1.393 41 N HN 0.523 nan 8.380 nan 0.000 0.514 42 M N -0.304 118.907 119.600 -0.649 0.000 2.243 42 M HA 0.188 4.612 4.480 -0.092 0.000 0.341 42 M C -0.109 175.985 176.300 -0.344 0.000 1.130 42 M CA 0.298 55.178 55.300 -0.699 0.000 1.162 42 M CB 0.718 32.530 32.600 -1.313 0.000 1.497 42 M HN 0.033 nan 8.290 nan 0.000 0.456 43 Q N 2.613 122.191 119.800 -0.371 0.000 2.456 43 Q HA 0.333 4.618 4.340 -0.092 0.000 0.252 43 Q C -1.276 174.578 176.000 -0.243 0.000 1.042 43 Q CA -0.454 55.059 55.803 -0.485 0.000 0.766 43 Q CB 1.126 29.268 28.738 -0.993 0.000 1.196 43 Q HN 0.765 nan 8.270 nan 0.000 0.504 44 N N 0.385 119.006 118.700 -0.133 0.000 2.412 44 N HA 0.091 4.776 4.740 -0.092 0.000 0.254 44 N C 1.023 176.520 175.510 -0.022 0.000 1.232 44 N CA 1.808 54.837 53.050 -0.035 0.000 0.880 44 N CB 0.451 38.917 38.487 -0.036 0.000 1.076 44 N HN 0.807 nan 8.380 nan 0.000 0.458 45 G N 1.342 110.166 108.800 0.040 0.000 2.184 45 G HA2 -0.330 3.575 3.960 -0.092 0.000 0.264 45 G HA3 -0.330 3.575 3.960 -0.092 0.000 0.264 45 G C 0.133 175.049 174.900 0.028 0.000 0.975 45 G CA 0.625 45.747 45.100 0.037 0.000 0.642 45 G HN 0.667 nan 8.290 nan 0.000 0.536 46 K N 0.234 120.645 120.400 0.019 0.000 2.164 46 K HA 0.637 4.902 4.320 -0.092 0.000 0.258 46 K C 0.298 176.974 176.600 0.126 0.000 0.951 46 K CA -0.824 55.474 56.287 0.018 0.000 0.844 46 K CB 1.683 34.094 32.500 -0.148 0.000 1.099 46 K HN 0.003 nan 8.250 nan 0.000 0.435 47 V N 3.260 123.224 119.914 0.082 0.000 2.470 47 V HA 0.292 4.357 4.120 -0.092 0.000 0.276 47 V C 0.762 176.812 176.094 -0.073 0.000 1.040 47 V CA -0.047 62.245 62.300 -0.014 0.000 1.008 47 V CB 0.723 32.543 31.823 -0.006 0.000 0.990 47 V HN 0.917 nan 8.190 nan 0.000 0.477 48 G N 3.367 111.801 108.800 -0.611 0.000 2.537 48 G HA2 0.672 4.577 3.960 -0.092 0.000 0.323 48 G HA3 0.672 4.577 3.960 -0.092 0.000 0.323 48 G C -0.709 173.661 174.900 -0.884 0.000 1.207 48 G CA -0.468 44.042 45.100 -0.983 0.000 0.976 48 G HN 0.563 nan 8.290 nan 0.000 0.487 49 T N -0.160 114.117 114.554 -0.461 0.000 2.861 49 T HA 0.676 4.971 4.350 -0.092 0.000 0.287 49 T C -0.345 174.271 174.700 -0.139 0.000 1.003 49 T CA -0.081 61.900 62.100 -0.198 0.000 0.977 49 T CB 1.625 70.424 68.868 -0.116 0.000 0.996 49 T HN 0.948 nan 8.240 nan 0.000 0.448 50 A N 2.613 125.244 122.820 -0.314 0.000 2.355 50 A HA 0.748 5.013 4.320 -0.092 0.000 0.317 50 A C -1.242 176.192 177.584 -0.249 0.000 1.094 50 A CA -0.600 51.181 52.037 -0.427 0.000 0.764 50 A CB 0.856 19.236 19.000 -1.034 0.000 1.230 50 A HN 0.985 nan 8.150 nan 0.000 0.448 51 H N 1.110 120.065 119.070 -0.193 0.000 2.744 51 H HA 0.688 5.190 4.556 -0.090 0.000 0.339 51 H C -1.487 173.806 175.328 -0.058 0.000 1.004 51 H CA -0.361 55.625 56.048 -0.102 0.000 1.257 51 H CB 0.927 30.642 29.762 -0.078 0.000 1.552 51 H HN 0.542 nan 8.280 nan 0.000 0.522 52 I N 7.159 127.659 120.570 -0.117 0.000 2.465 52 I HA 0.369 4.484 4.170 -0.092 0.000 0.291 52 I C -0.686 175.424 176.117 -0.012 0.000 1.014 52 I CA -0.627 60.684 61.300 0.020 0.000 1.093 52 I CB 1.635 39.672 38.000 0.061 0.000 1.267 52 I HN 0.517 nan 8.210 nan 0.000 0.431 53 I N 3.129 123.718 120.570 0.031 0.000 2.894 53 I HA 0.693 4.807 4.170 -0.092 0.000 0.302 53 I C -1.699 174.316 176.117 -0.170 0.000 1.188 53 I CA -1.053 60.185 61.300 -0.103 0.000 1.014 53 I CB 2.484 40.471 38.000 -0.023 0.000 1.242 53 I HN 0.590 nan 8.210 nan 0.000 0.430 54 Y N 3.610 123.538 120.300 -0.620 0.000 2.521 54 Y HA 0.561 5.058 4.550 -0.089 0.000 0.332 54 Y C -1.881 173.734 175.900 -0.475 0.000 1.121 54 Y CA -0.604 57.146 58.100 -0.584 0.000 1.037 54 Y CB 1.913 39.815 38.460 -0.930 0.000 1.330 54 Y HN 0.970 nan 8.280 nan 0.000 0.452 55 N N 0.094 118.272 118.700 -0.870 0.000 2.416 55 N HA 0.337 5.022 4.740 -0.092 0.000 0.276 55 N C -0.635 174.446 175.510 -0.715 0.000 1.261 55 N CA -0.253 52.452 53.050 -0.576 0.000 0.790 55 N CB 1.736 40.032 38.487 -0.318 0.000 1.554 55 N HN 0.435 nan 8.380 nan 0.000 0.481 56 S N -0.595 114.911 115.700 -0.323 0.000 2.561 56 S HA 0.003 4.418 4.470 -0.092 0.000 0.225 56 S C 1.106 175.599 174.600 -0.178 0.000 0.977 56 S CA 0.423 58.510 58.200 -0.189 0.000 0.926 56 S CB -0.460 62.733 63.200 -0.011 0.000 0.769 56 S HN 0.368 nan 8.310 nan 0.000 0.533 57 V N 2.125 121.919 119.914 -0.200 0.000 2.379 57 V HA -0.030 4.035 4.120 -0.092 0.000 0.243 57 V C 2.088 178.083 176.094 -0.166 0.000 1.035 57 V CA 1.722 63.931 62.300 -0.151 0.000 1.035 57 V CB -0.454 31.290 31.823 -0.131 0.000 0.673 57 V HN 0.447 nan 8.190 nan 0.000 0.457 58 D N -0.464 119.803 120.400 -0.223 0.000 2.301 58 D HA 0.037 4.622 4.640 -0.092 0.000 0.206 58 D C 0.811 176.975 176.300 -0.227 0.000 0.979 58 D CA 0.169 54.050 54.000 -0.199 0.000 0.874 58 D CB -0.039 40.649 40.800 -0.188 0.000 0.968 58 D HN 0.376 nan 8.370 nan 0.000 0.510 59 K N 0.481 120.653 120.400 -0.379 0.000 3.148 59 K HA -0.232 4.033 4.320 -0.092 0.000 0.267 59 K C 0.156 176.674 176.600 -0.137 0.000 0.996 59 K CA 0.290 56.379 56.287 -0.330 0.000 0.737 59 K CB -1.262 31.180 32.500 -0.097 0.000 1.308 59 K HN 0.138 nan 8.250 nan 0.000 0.470 60 R N 1.397 121.766 120.500 -0.219 0.000 2.439 60 R HA 0.339 4.624 4.340 -0.092 0.000 0.310 60 R C -1.208 175.166 176.300 0.123 0.000 0.955 60 R CA -0.896 55.190 56.100 -0.023 0.000 0.853 60 R CB 0.887 31.148 30.300 -0.066 0.000 1.171 60 R HN 0.134 nan 8.270 nan 0.000 0.449 61 L N 3.271 124.674 121.223 0.299 0.000 2.265 61 L HA 0.466 4.751 4.340 -0.092 0.000 0.288 61 L C -1.176 175.824 176.870 0.217 0.000 1.058 61 L CA 0.488 55.528 54.840 0.334 0.000 0.809 61 L CB 1.621 43.900 42.059 0.366 0.000 1.179 61 L HN 0.574 nan 8.230 nan 0.000 0.429 62 S N 3.402 119.196 115.700 0.158 0.000 2.542 62 S HA 0.968 5.382 4.470 -0.092 0.000 0.293 62 S C -0.925 173.749 174.600 0.124 0.000 1.089 62 S CA -0.386 57.887 58.200 0.121 0.000 0.961 62 S CB 1.866 65.109 63.200 0.071 0.000 1.062 62 S HN 0.938 nan 8.310 nan 0.000 0.483 63 A N 1.618 124.500 122.820 0.102 0.000 2.515 63 A HA 0.848 5.113 4.320 -0.092 0.000 0.298 63 A C -1.493 176.112 177.584 0.035 0.000 1.059 63 A CA -0.628 51.458 52.037 0.081 0.000 0.698 63 A CB 1.343 20.390 19.000 0.078 0.000 1.289 63 A HN 0.612 nan 8.150 nan 0.000 0.404 64 V N 1.617 121.541 119.914 0.017 0.000 2.638 64 V HA 0.603 4.668 4.120 -0.092 0.000 0.306 64 V C -0.709 175.339 176.094 -0.078 0.000 1.052 64 V CA -0.532 61.752 62.300 -0.026 0.000 0.885 64 V CB 1.696 33.497 31.823 -0.037 0.000 0.999 64 V HN 0.740 nan 8.190 nan 0.000 0.424 65 V N 3.987 123.827 119.914 -0.124 0.000 2.588 65 V HA 0.919 4.983 4.120 -0.092 0.000 0.304 65 V C -0.149 175.872 176.094 -0.121 0.000 1.042 65 V CA -0.117 62.064 62.300 -0.198 0.000 0.877 65 V CB 1.976 33.533 31.823 -0.442 0.000 0.996 65 V HN 1.125 nan 8.190 nan 0.000 0.425 66 S N 3.912 119.519 115.700 -0.156 0.000 2.636 66 S HA 0.762 5.177 4.470 -0.092 0.000 0.266 66 S C -1.825 172.585 174.600 -0.316 0.000 1.147 66 S CA -0.850 57.274 58.200 -0.126 0.000 0.815 66 S CB 1.415 64.611 63.200 -0.008 0.000 1.119 66 S HN 0.396 nan 8.310 nan 0.000 0.470 67 Y N -0.055 120.299 120.300 0.091 0.000 2.524 67 Y HA 0.666 5.162 4.550 -0.091 0.000 0.344 67 Y C -2.616 173.295 175.900 0.019 0.000 1.012 67 Y CA -2.363 55.758 58.100 0.035 0.000 1.068 67 Y CB 1.133 39.623 38.460 0.051 0.000 1.249 67 Y HN 0.444 nan 8.280 nan 0.000 0.468 68 P HA -0.015 nan 4.420 nan 0.000 0.264 68 P C -0.281 177.073 177.300 0.091 0.000 1.183 68 P CA 0.674 63.828 63.100 0.090 0.000 0.763 68 P CB 0.302 32.041 31.700 0.065 0.000 0.807 69 N N -1.210 117.528 118.700 0.063 0.000 2.753 69 N HA -0.196 4.489 4.740 -0.092 0.000 0.251 69 N C -0.174 175.373 175.510 0.061 0.000 1.097 69 N CA 1.539 54.618 53.050 0.050 0.000 0.786 69 N CB -1.473 37.035 38.487 0.035 0.000 1.137 69 N HN 0.567 nan 8.380 nan 0.000 0.566 70 A N -0.490 122.386 122.820 0.094 0.000 2.435 70 A HA 0.618 4.883 4.320 -0.092 0.000 0.296 70 A C -0.617 177.028 177.584 0.102 0.000 1.147 70 A CA -0.639 51.462 52.037 0.107 0.000 0.775 70 A CB 1.306 20.414 19.000 0.180 0.000 1.340 70 A HN 0.019 nan 8.150 nan 0.000 0.427 71 D N 1.776 122.232 120.400 0.094 0.000 2.350 71 D HA 0.378 4.963 4.640 -0.092 0.000 0.249 71 D C 0.739 177.104 176.300 0.107 0.000 1.119 71 D CA 0.464 54.511 54.000 0.079 0.000 0.886 71 D CB 1.294 42.131 40.800 0.062 0.000 1.195 71 D HN 0.580 nan 8.370 nan 0.000 0.437 72 S N 0.312 116.057 115.700 0.075 0.000 2.614 72 S HA 0.620 5.035 4.470 -0.092 0.000 0.265 72 S C -0.157 174.492 174.600 0.082 0.000 1.303 72 S CA -0.930 57.312 58.200 0.070 0.000 1.000 72 S CB 1.478 64.690 63.200 0.020 0.000 0.935 72 S HN 0.487 nan 8.310 nan 0.000 0.551 73 A N 1.402 124.269 122.820 0.079 0.000 2.330 73 A HA 0.725 4.990 4.320 -0.092 0.000 0.327 73 A C -0.099 177.500 177.584 0.024 0.000 1.155 73 A CA -0.727 51.356 52.037 0.077 0.000 0.803 73 A CB 1.020 20.097 19.000 0.128 0.000 1.208 73 A HN 0.830 nan 8.150 nan 0.000 0.477 74 T N 1.020 115.596 114.554 0.037 0.000 2.876 74 T HA 0.616 4.911 4.350 -0.092 0.000 0.289 74 T C -1.131 173.599 174.700 0.052 0.000 1.014 74 T CA -0.483 61.634 62.100 0.029 0.000 0.986 74 T CB 1.583 70.465 68.868 0.023 0.000 1.021 74 T HN 1.023 nan 8.240 nan 0.000 0.458 75 V N 1.861 121.811 119.914 0.059 0.000 2.888 75 V HA 0.842 4.906 4.120 -0.092 0.000 0.309 75 V C -1.328 174.829 176.094 0.104 0.000 1.114 75 V CA -0.254 62.097 62.300 0.086 0.000 0.940 75 V CB 2.401 34.279 31.823 0.092 0.000 1.021 75 V HN 0.987 nan 8.190 nan 0.000 0.426 76 S N 4.586 120.362 115.700 0.128 0.000 2.564 76 S HA 0.788 5.202 4.470 -0.092 0.000 0.274 76 S C -1.999 172.748 174.600 0.244 0.000 1.124 76 S CA -0.463 57.829 58.200 0.153 0.000 0.869 76 S CB 1.887 65.145 63.200 0.097 0.000 1.105 76 S HN 0.873 nan 8.310 nan 0.000 0.472 77 Y N 1.253 121.600 120.300 0.079 0.000 2.442 77 Y HA 0.357 4.851 4.550 -0.093 0.000 0.330 77 Y C -1.764 174.188 175.900 0.087 0.000 1.100 77 Y CA -0.991 57.155 58.100 0.077 0.000 1.034 77 Y CB 1.147 39.659 38.460 0.086 0.000 1.285 77 Y HN 0.556 nan 8.280 nan 0.000 0.440 78 D N 4.560 124.698 120.400 -0.438 0.000 2.343 78 D HA 0.425 5.010 4.640 -0.092 0.000 0.255 78 D C -1.025 174.969 176.300 -0.511 0.000 1.187 78 D CA 0.630 54.421 54.000 -0.349 0.000 0.875 78 D CB 1.689 42.325 40.800 -0.273 0.000 1.136 78 D HN 0.369 nan 8.370 nan 0.000 0.469 79 V N 2.627 122.456 119.914 -0.141 0.000 2.852 79 V HA 0.147 4.212 4.120 -0.092 0.000 0.300 79 V C -1.670 174.487 176.094 0.104 0.000 1.205 79 V CA -0.881 61.397 62.300 -0.037 0.000 0.940 79 V CB 2.444 34.336 31.823 0.114 0.000 1.047 79 V HN 0.347 nan 8.190 nan 0.000 0.429 80 D N 5.466 125.888 120.400 0.038 0.000 2.393 80 D HA 0.282 4.866 4.640 -0.092 0.000 0.232 80 D C 1.171 177.460 176.300 -0.018 0.000 1.192 80 D CA -0.035 53.989 54.000 0.040 0.000 0.882 80 D CB 1.185 41.960 40.800 -0.042 0.000 1.038 80 D HN 0.605 nan 8.370 nan 0.000 0.499 81 L N 2.548 123.778 121.223 0.011 0.000 2.265 81 L HA -0.140 4.145 4.340 -0.092 0.000 0.215 81 L C 1.359 178.029 176.870 -0.334 0.000 1.117 81 L CA 0.619 55.389 54.840 -0.117 0.000 0.782 81 L CB -0.067 41.873 42.059 -0.198 0.000 0.914 81 L HN 0.288 nan 8.230 nan 0.000 0.441 82 D N 0.206 120.243 120.400 -0.605 0.000 2.218 82 D HA -0.158 4.427 4.640 -0.092 0.000 0.204 82 D C 1.460 177.211 176.300 -0.915 0.000 0.976 82 D CA 1.163 54.265 54.000 -1.497 0.000 0.853 82 D CB -0.290 39.807 40.800 -1.172 0.000 0.939 82 D HN 0.469 nan 8.370 nan 0.000 0.481 83 N N -0.799 117.654 118.700 -0.411 0.000 2.336 83 N HA 0.046 4.730 4.740 -0.092 0.000 0.189 83 N C 1.024 176.488 175.510 -0.077 0.000 1.113 83 N CA -0.156 52.777 53.050 -0.195 0.000 0.858 83 N CB 1.099 39.517 38.487 -0.116 0.000 0.970 83 N HN -0.024 nan 8.380 nan 0.000 0.471 84 V N 0.113 119.989 119.914 -0.063 0.000 2.948 84 V HA 0.202 4.267 4.120 -0.092 0.000 0.234 84 V C 0.609 176.766 176.094 0.105 0.000 1.205 84 V CA 0.379 62.700 62.300 0.034 0.000 1.234 84 V CB 0.255 32.106 31.823 0.046 0.000 1.020 84 V HN 0.076 nan 8.190 nan 0.000 0.491 85 L N 2.041 123.358 121.223 0.156 0.000 2.416 85 L HA 0.418 4.703 4.340 -0.092 0.000 0.262 85 L C -2.215 174.930 176.870 0.458 0.000 1.093 85 L CA -1.738 53.260 54.840 0.263 0.000 0.801 85 L CB 0.896 43.121 42.059 0.278 0.000 1.191 85 L HN 0.139 nan 8.230 nan 0.000 0.459 86 P HA 0.062 nan 4.420 nan 0.000 0.274 86 P C -0.015 177.395 177.300 0.183 0.000 1.237 86 P CA -0.279 63.001 63.100 0.300 0.000 0.793 86 P CB 0.855 32.661 31.700 0.177 0.000 0.977 87 E N 0.317 120.408 120.200 -0.181 0.000 2.085 87 E HA -0.156 4.139 4.350 -0.092 0.000 0.194 87 E C -0.191 176.177 176.600 -0.387 0.000 0.994 87 E CA 1.386 57.308 56.400 -0.796 0.000 0.801 87 E CB -0.007 29.275 29.700 -0.698 0.000 0.743 87 E HN 0.482 nan 8.360 nan 0.000 0.453 88 W N 0.380 121.597 121.300 -0.139 0.000 2.478 88 W HA 0.338 4.966 4.660 -0.053 0.000 0.318 88 W C -0.269 176.232 176.519 -0.031 0.000 1.062 88 W CA -0.723 56.573 57.345 -0.081 0.000 1.210 88 W CB 1.283 30.657 29.460 -0.144 0.000 1.325 88 W HN -0.230 nan 8.180 nan 0.000 0.496 89 V N 0.325 120.371 119.914 0.221 0.000 3.167 89 V HA 0.683 4.747 4.120 -0.092 0.000 0.310 89 V C -0.599 175.543 176.094 0.080 0.000 1.207 89 V CA -1.859 60.508 62.300 0.111 0.000 1.059 89 V CB 2.034 33.882 31.823 0.042 0.000 1.079 89 V HN 0.551 nan 8.190 nan 0.000 0.446 90 R N 0.039 120.537 120.500 -0.003 0.000 2.787 90 R HA 0.859 5.144 4.340 -0.092 0.000 0.271 90 R C -0.991 175.181 176.300 -0.213 0.000 0.993 90 R CA -0.569 55.495 56.100 -0.060 0.000 0.993 90 R CB 2.215 32.477 30.300 -0.063 0.000 1.155 90 R HN 0.975 nan 8.270 nan 0.000 0.486 91 V N -1.454 118.310 119.914 -0.251 0.000 2.769 91 V HA 1.002 5.067 4.120 -0.092 0.000 0.312 91 V C -0.010 175.872 176.094 -0.353 0.000 1.058 91 V CA -0.412 61.626 62.300 -0.437 0.000 0.952 91 V CB 1.646 33.213 31.823 -0.427 0.000 1.019 91 V HN 0.918 nan 8.190 nan 0.000 0.445 92 G N 1.985 110.253 108.800 -0.887 0.000 2.606 92 G HA2 0.636 4.540 3.960 -0.092 0.000 0.300 92 G HA3 0.636 4.540 3.960 -0.092 0.000 0.300 92 G C -1.913 172.464 174.900 -0.872 0.000 1.360 92 G CA -1.028 43.598 45.100 -0.790 0.000 0.783 92 G HN 0.880 nan 8.290 nan 0.000 0.484 93 L N 0.499 121.325 121.223 -0.660 0.000 2.362 93 L HA 0.786 5.071 4.340 -0.092 0.000 0.271 93 L C 0.032 176.832 176.870 -0.116 0.000 1.002 93 L CA -0.859 53.677 54.840 -0.507 0.000 0.818 93 L CB 2.139 43.653 42.059 -0.909 0.000 1.298 93 L HN 0.579 nan 8.230 nan 0.000 0.420 94 S N 1.371 117.018 115.700 -0.088 0.000 2.595 94 S HA 0.967 5.382 4.470 -0.092 0.000 0.281 94 S C -1.282 173.218 174.600 -0.166 0.000 1.117 94 S CA -0.149 57.973 58.200 -0.130 0.000 0.873 94 S CB 2.104 65.144 63.200 -0.265 0.000 1.108 94 S HN 0.826 nan 8.310 nan 0.000 0.477 95 A N 1.476 124.207 122.820 -0.147 0.000 2.601 95 A HA 0.875 5.140 4.320 -0.092 0.000 0.291 95 A C -0.854 176.676 177.584 -0.090 0.000 1.075 95 A CA -0.305 51.667 52.037 -0.109 0.000 0.671 95 A CB 1.132 20.075 19.000 -0.095 0.000 1.277 95 A HN 1.730 nan 8.150 nan 0.000 0.417 96 S N -0.676 114.988 115.700 -0.061 0.000 2.596 96 S HA 0.905 5.320 4.470 -0.092 0.000 0.270 96 S C -0.381 174.199 174.600 -0.034 0.000 1.155 96 S CA 0.106 58.273 58.200 -0.054 0.000 0.827 96 S CB 1.413 64.577 63.200 -0.060 0.000 1.130 96 S HN 2.140 nan 8.310 nan 0.000 0.467 97 T N -1.836 112.695 114.554 -0.039 0.000 2.888 97 T HA 0.948 5.243 4.350 -0.092 0.000 0.288 97 T C 0.445 175.108 174.700 -0.062 0.000 1.063 97 T CA -0.212 61.866 62.100 -0.036 0.000 1.010 97 T CB 1.281 70.135 68.868 -0.023 0.000 1.214 97 T HN 1.349 nan 8.240 nan 0.000 0.533 98 G N -0.347 108.401 108.800 -0.087 0.000 3.433 98 G HA2 0.428 4.333 3.960 -0.092 0.000 0.173 98 G HA3 0.428 4.333 3.960 -0.092 0.000 0.173 98 G C 0.412 175.209 174.900 -0.171 0.000 1.196 98 G CA -0.020 45.005 45.100 -0.124 0.000 1.062 98 G HN 0.768 nan 8.290 nan 0.000 0.699 99 L N -0.300 120.757 121.223 -0.277 0.000 2.079 99 L HA 0.259 4.543 4.340 -0.092 0.000 0.210 99 L C 0.513 177.080 176.870 -0.505 0.000 1.081 99 L CA 1.189 55.767 54.840 -0.436 0.000 0.752 99 L CB -0.680 40.989 42.059 -0.650 0.000 0.896 99 L HN 0.343 nan 8.230 nan 0.000 0.433 100 Y N 0.158 120.367 120.300 -0.152 0.000 2.568 100 Y HA 0.569 5.064 4.550 -0.092 0.000 0.327 100 Y C 0.366 176.208 175.900 -0.097 0.000 1.163 100 Y CA -1.206 56.825 58.100 -0.114 0.000 1.219 100 Y CB 0.817 39.158 38.460 -0.198 0.000 1.308 100 Y HN -0.023 nan 8.280 nan 0.000 0.503 101 K N 0.154 120.636 120.400 0.136 0.000 2.533 101 K HA 0.693 4.958 4.320 -0.092 0.000 0.284 101 K C -1.770 174.867 176.600 0.060 0.000 1.025 101 K CA -0.914 55.410 56.287 0.061 0.000 0.900 101 K CB 3.193 35.717 32.500 0.041 0.000 1.519 101 K HN 0.827 nan 8.250 nan 0.000 0.432 102 E N -0.453 119.776 120.200 0.048 0.000 2.392 102 E HA 0.159 4.454 4.350 -0.092 0.000 0.281 102 E C -1.222 175.410 176.600 0.054 0.000 1.088 102 E CA -0.914 55.521 56.400 0.058 0.000 0.850 102 E CB 1.086 30.828 29.700 0.069 0.000 1.267 102 E HN 0.699 nan 8.360 nan 0.000 0.438 103 T N 0.343 114.936 114.554 0.065 0.000 2.918 103 T HA 0.307 4.602 4.350 -0.092 0.000 0.302 103 T C -0.002 174.746 174.700 0.082 0.000 1.045 103 T CA -0.627 61.511 62.100 0.063 0.000 1.114 103 T CB 0.298 69.207 68.868 0.068 0.000 0.965 103 T HN 0.446 nan 8.240 nan 0.000 0.540 104 N N 2.437 121.170 118.700 0.055 0.000 2.844 104 N HA 0.219 4.904 4.740 -0.092 0.000 0.268 104 N C -0.942 174.592 175.510 0.041 0.000 1.574 104 N CA -0.364 52.721 53.050 0.060 0.000 0.838 104 N CB 1.435 39.925 38.487 0.005 0.000 1.177 104 N HN 0.648 nan 8.380 nan 0.000 0.495 105 T N 1.555 116.166 114.554 0.096 0.000 2.799 105 T HA 0.438 4.732 4.350 -0.092 0.000 0.286 105 T C 0.526 175.295 174.700 0.115 0.000 0.973 105 T CA -0.293 61.847 62.100 0.067 0.000 1.035 105 T CB 1.438 70.362 68.868 0.093 0.000 0.932 105 T HN 0.092 nan 8.240 nan 0.000 0.469 106 I N 4.318 124.897 120.570 0.014 0.000 2.354 106 I HA 0.253 4.368 4.170 -0.092 0.000 0.292 106 I C 0.333 176.553 176.117 0.173 0.000 0.989 106 I CA -0.600 60.748 61.300 0.080 0.000 1.188 106 I CB 1.541 39.455 38.000 -0.144 0.000 1.342 106 I HN 0.549 nan 8.210 nan 0.000 0.457 107 L N 4.518 125.934 121.223 0.322 0.000 2.463 107 L HA 0.137 4.422 4.340 -0.092 0.000 0.219 107 L C 0.702 177.876 176.870 0.507 0.000 1.088 107 L CA 0.598 55.660 54.840 0.369 0.000 0.849 107 L CB -0.108 42.096 42.059 0.241 0.000 1.012 107 L HN 0.775 nan 8.230 nan 0.000 0.468 108 S N -2.693 113.348 115.700 0.568 0.000 2.552 108 S HA 0.534 4.949 4.470 -0.092 0.000 0.272 108 S C -2.040 173.002 174.600 0.737 0.000 1.150 108 S CA -0.762 57.775 58.200 0.562 0.000 0.849 108 S CB 1.545 64.952 63.200 0.345 0.000 1.113 108 S HN 0.084 nan 8.310 nan 0.000 0.458 109 W N 2.856 124.465 121.300 0.516 0.000 3.405 109 W HA 0.693 5.294 4.660 -0.099 0.000 0.329 109 W C -1.161 175.631 176.519 0.455 0.000 1.142 109 W CA -0.297 57.364 57.345 0.527 0.000 1.235 109 W CB 1.661 31.483 29.460 0.603 0.000 1.341 109 W HN 1.261 nan 8.180 nan 0.000 0.481 110 S N 4.733 120.566 115.700 0.223 0.000 2.599 110 S HA 0.901 5.316 4.470 -0.092 0.000 0.294 110 S C -1.598 172.711 174.600 -0.485 0.000 1.094 110 S CA -0.602 57.447 58.200 -0.252 0.000 0.931 110 S CB 2.735 65.869 63.200 -0.110 0.000 1.093 110 S HN 0.648 nan 8.310 nan 0.000 0.488 111 F N 0.405 119.648 119.950 -1.178 0.000 2.628 111 F HA 0.665 5.140 4.527 -0.087 0.000 0.309 111 F C -1.392 174.000 175.800 -0.680 0.000 1.108 111 F CA -0.014 57.416 58.000 -0.949 0.000 0.971 111 F CB 2.095 40.227 39.000 -1.446 0.000 1.279 111 F HN 0.764 nan 8.300 nan 0.000 0.441 112 T N 3.323 117.280 114.554 -0.994 0.000 2.928 112 T HA 0.585 4.879 4.350 -0.092 0.000 0.296 112 T C -1.263 172.966 174.700 -0.785 0.000 1.000 112 T CA -0.807 60.925 62.100 -0.614 0.000 0.989 112 T CB 1.463 70.177 68.868 -0.256 0.000 1.005 112 T HN 0.683 nan 8.240 nan 0.000 0.442 113 S N 2.919 118.339 115.700 -0.467 0.000 2.526 113 S HA 0.841 5.256 4.470 -0.092 0.000 0.293 113 S C -1.167 173.405 174.600 -0.046 0.000 1.092 113 S CA -1.033 57.057 58.200 -0.184 0.000 0.980 113 S CB 2.020 65.249 63.200 0.048 0.000 1.048 113 S HN 0.592 nan 8.310 nan 0.000 0.483 114 K N 1.419 121.809 120.400 -0.017 0.000 2.498 114 K HA 0.591 4.856 4.320 -0.092 0.000 0.254 114 K C -1.697 174.892 176.600 -0.018 0.000 0.933 114 K CA -0.630 55.645 56.287 -0.020 0.000 0.806 114 K CB 2.194 34.668 32.500 -0.043 0.000 1.301 114 K HN 0.610 nan 8.250 nan 0.000 0.432 115 L N 2.365 123.568 121.223 -0.033 0.000 2.406 115 L HA 0.440 4.725 4.340 -0.092 0.000 0.272 115 L C -0.775 176.071 176.870 -0.040 0.000 0.980 115 L CA -0.731 54.075 54.840 -0.058 0.000 0.831 115 L CB 2.004 43.982 42.059 -0.136 0.000 1.253 115 L HN 0.445 nan 8.230 nan 0.000 0.406 116 K N 2.314 122.689 120.400 -0.041 0.000 2.240 116 K HA 0.346 4.611 4.320 -0.092 0.000 0.271 116 K C -0.163 176.426 176.600 -0.018 0.000 1.018 116 K CA -0.261 56.005 56.287 -0.035 0.000 0.874 116 K CB 1.762 34.219 32.500 -0.071 0.000 1.098 116 K HN 0.523 nan 8.250 nan 0.000 0.458 117 S N 2.905 118.619 115.700 0.025 0.000 2.549 117 S HA -0.028 4.387 4.470 -0.092 0.000 0.283 117 S C 1.098 175.772 174.600 0.124 0.000 1.320 117 S CA -0.225 58.013 58.200 0.062 0.000 1.058 117 S CB 0.517 63.764 63.200 0.078 0.000 0.882 117 S HN 0.840 nan 8.310 nan 0.000 0.498 118 N N 2.762 121.528 118.700 0.111 0.000 2.270 118 N HA -0.117 4.568 4.740 -0.092 0.000 0.181 118 N C 1.673 177.297 175.510 0.189 0.000 1.016 118 N CA 1.523 54.673 53.050 0.165 0.000 0.870 118 N CB -0.096 38.453 38.487 0.103 0.000 0.979 118 N HN 0.756 nan 8.380 nan 0.000 0.431 119 S N -0.991 114.776 115.700 0.112 0.000 2.425 119 S HA -0.045 4.369 4.470 -0.092 0.000 0.225 119 S C 1.928 176.537 174.600 0.015 0.000 1.024 119 S CA 1.313 59.543 58.200 0.050 0.000 0.951 119 S CB -0.135 63.090 63.200 0.041 0.000 0.796 119 S HN 0.445 nan 8.310 nan 0.000 0.498 120 T N -2.601 111.993 114.554 0.066 0.000 2.969 120 T HA 0.263 4.558 4.350 -0.092 0.000 0.250 120 T C 0.604 175.369 174.700 0.109 0.000 1.021 120 T CA 0.531 62.657 62.100 0.042 0.000 1.003 120 T CB -0.771 68.127 68.868 0.050 0.000 1.040 120 T HN 0.616 nan 8.240 nan 0.000 0.492 121 H N 1.147 120.221 119.070 0.007 0.000 3.211 121 H HA -0.114 4.387 4.556 -0.092 0.000 0.240 121 H C -0.397 174.931 175.328 0.001 0.000 1.148 121 H CA 0.610 56.659 56.048 0.002 0.000 1.160 121 H CB -1.433 28.329 29.762 -0.001 0.000 1.232 121 H HN 0.616 nan 8.280 nan 0.000 0.321 122 E N 0.902 121.169 120.200 0.112 0.000 2.280 122 E HA 0.377 4.672 4.350 -0.092 0.000 0.264 122 E C 0.072 176.695 176.600 0.039 0.000 1.064 122 E CA -0.320 56.117 56.400 0.061 0.000 0.900 122 E CB 1.419 31.149 29.700 0.051 0.000 1.123 122 E HN 0.054 nan 8.360 nan 0.000 0.418 123 T N 1.704 116.272 114.554 0.024 0.000 2.885 123 T HA 0.364 4.659 4.350 -0.092 0.000 0.285 123 T C -0.556 174.158 174.700 0.023 0.000 1.019 123 T CA -0.860 61.248 62.100 0.012 0.000 1.010 123 T CB 0.869 69.734 68.868 -0.005 0.000 1.022 123 T HN 0.247 nan 8.240 nan 0.000 0.466 124 N N 1.166 119.881 118.700 0.024 0.000 2.430 124 N HA 0.759 5.444 4.740 -0.092 0.000 0.292 124 N C -0.979 174.553 175.510 0.037 0.000 1.051 124 N CA -0.448 52.630 53.050 0.046 0.000 0.917 124 N CB 1.631 40.161 38.487 0.071 0.000 1.164 124 N HN 0.842 nan 8.380 nan 0.000 0.484 125 A N 1.114 123.965 122.820 0.052 0.000 2.515 125 A HA 0.741 5.005 4.320 -0.092 0.000 0.298 125 A C -1.785 175.848 177.584 0.083 0.000 1.059 125 A CA -0.517 51.545 52.037 0.042 0.000 0.698 125 A CB 1.151 20.157 19.000 0.010 0.000 1.289 125 A HN 0.535 nan 8.150 nan 0.000 0.404 126 L N 1.318 122.595 121.223 0.090 0.000 2.408 126 L HA 0.845 5.130 4.340 -0.092 0.000 0.268 126 L C -1.032 175.894 176.870 0.092 0.000 0.986 126 L CA -0.122 54.802 54.840 0.141 0.000 0.820 126 L CB 1.964 44.167 42.059 0.239 0.000 1.303 126 L HN 0.942 nan 8.230 nan 0.000 0.411 127 H N 4.076 123.125 119.070 -0.035 0.000 2.856 127 H HA 0.702 5.204 4.556 -0.091 0.000 0.355 127 H C -1.829 173.409 175.328 -0.151 0.000 1.079 127 H CA -0.646 55.300 56.048 -0.170 0.000 1.240 127 H CB 1.356 31.023 29.762 -0.159 0.000 1.701 127 H HN 0.518 nan 8.280 nan 0.000 0.527 128 F N 3.155 122.506 119.950 -0.998 0.000 2.588 128 F HA 0.602 5.073 4.527 -0.094 0.000 0.310 128 F C -1.537 173.633 175.800 -1.051 0.000 1.082 128 F CA -1.409 55.979 58.000 -1.019 0.000 0.929 128 F CB 1.774 40.099 39.000 -1.125 0.000 1.254 128 F HN 0.580 nan 8.300 nan 0.000 0.455 129 M N 4.142 123.425 119.600 -0.529 0.000 2.165 129 M HA 0.584 5.009 4.480 -0.092 0.000 0.283 129 M C -2.505 173.615 176.300 -0.300 0.000 0.978 129 M CA -0.288 54.835 55.300 -0.294 0.000 0.948 129 M CB 1.426 33.955 32.600 -0.118 0.000 1.599 129 M HN 0.685 nan 8.290 nan 0.000 0.450 130 F N 4.042 123.975 119.950 -0.030 0.000 2.411 130 F HA 0.451 4.920 4.527 -0.096 0.000 0.352 130 F C 0.880 176.577 175.800 -0.172 0.000 1.123 130 F CA -0.439 57.436 58.000 -0.208 0.000 1.044 130 F CB 1.129 39.858 39.000 -0.453 0.000 1.135 130 F HN 0.636 nan 8.300 nan 0.000 0.461 131 N N 1.675 120.365 118.700 -0.016 0.000 2.227 131 N HA 0.010 4.695 4.740 -0.092 0.000 0.196 131 N C -0.456 175.056 175.510 0.003 0.000 1.142 131 N CA 0.233 53.307 53.050 0.039 0.000 0.887 131 N CB 0.746 39.266 38.487 0.055 0.000 1.022 131 N HN 0.744 nan 8.380 nan 0.000 0.500 132 Q N -0.559 119.170 119.800 -0.119 0.000 2.379 132 Q HA 0.432 4.717 4.340 -0.092 0.000 0.278 132 Q C -1.778 174.100 176.000 -0.203 0.000 1.068 132 Q CA -0.684 55.087 55.803 -0.055 0.000 0.816 132 Q CB 1.280 30.050 28.738 0.053 0.000 1.387 132 Q HN -0.175 nan 8.270 nan 0.000 0.413 133 F N 1.689 121.740 119.950 0.170 0.000 2.427 133 F HA 0.443 4.914 4.527 -0.094 0.000 0.348 133 F C 0.474 176.335 175.800 0.102 0.000 1.125 133 F CA -0.538 57.546 58.000 0.139 0.000 0.989 133 F CB 2.168 41.208 39.000 0.067 0.000 1.165 133 F HN 0.733 nan 8.300 nan 0.000 0.442 134 S N 2.834 118.672 115.700 0.230 0.000 2.681 134 S HA 0.230 4.645 4.470 -0.092 0.000 0.270 134 S C 1.333 176.014 174.600 0.135 0.000 1.209 134 S CA -0.718 57.573 58.200 0.153 0.000 0.988 134 S CB 1.324 64.589 63.200 0.109 0.000 1.006 134 S HN 0.703 nan 8.310 nan 0.000 0.558 135 K N 0.262 120.718 120.400 0.093 0.000 2.211 135 K HA -0.111 4.153 4.320 -0.092 0.000 0.203 135 K C -0.328 176.308 176.600 0.060 0.000 1.050 135 K CA 1.606 57.935 56.287 0.069 0.000 0.945 135 K CB -0.628 31.903 32.500 0.051 0.000 0.732 135 K HN 0.756 nan 8.250 nan 0.000 0.451 136 D N 1.245 121.683 120.400 0.062 0.000 2.412 136 D HA 0.067 4.652 4.640 -0.092 0.000 0.276 136 D C -1.329 175.009 176.300 0.064 0.000 1.196 136 D CA -0.348 53.681 54.000 0.049 0.000 0.905 136 D CB 0.731 41.548 40.800 0.029 0.000 1.081 136 D HN -0.072 nan 8.370 nan 0.000 0.502 137 Q N 2.706 122.560 119.800 0.089 0.000 2.571 137 Q HA 0.224 4.509 4.340 -0.092 0.000 0.222 137 Q C 0.640 176.694 176.000 0.090 0.000 1.167 137 Q CA -0.118 55.764 55.803 0.131 0.000 0.966 137 Q CB 0.618 29.481 28.738 0.209 0.000 1.274 137 Q HN 0.273 nan 8.270 nan 0.000 0.552 138 K N 1.130 121.547 120.400 0.028 0.000 2.362 138 K HA -0.096 4.169 4.320 -0.092 0.000 0.200 138 K C 0.188 176.700 176.600 -0.147 0.000 1.046 138 K CA 1.154 57.401 56.287 -0.066 0.000 0.952 138 K CB 0.396 32.822 32.500 -0.124 0.000 0.753 138 K HN 0.586 nan 8.250 nan 0.000 0.466 139 D N 0.324 120.693 120.400 -0.052 0.000 2.319 139 D HA 0.008 4.593 4.640 -0.092 0.000 0.230 139 D C 0.195 176.500 176.300 0.008 0.000 1.094 139 D CA 0.143 54.070 54.000 -0.120 0.000 0.856 139 D CB -0.088 40.663 40.800 -0.081 0.000 0.915 139 D HN 0.052 nan 8.370 nan 0.000 0.517 140 L N 0.333 121.626 121.223 0.117 0.000 2.362 140 L HA 0.471 4.756 4.340 -0.092 0.000 0.271 140 L C -0.281 176.666 176.870 0.129 0.000 1.002 140 L CA -1.086 53.829 54.840 0.126 0.000 0.818 140 L CB 2.582 44.702 42.059 0.102 0.000 1.298 140 L HN -0.206 nan 8.230 nan 0.000 0.420 141 I N 4.096 124.715 120.570 0.081 0.000 2.297 141 I HA 0.276 4.390 4.170 -0.092 0.000 0.291 141 I C -0.329 175.796 176.117 0.013 0.000 1.033 141 I CA -0.282 61.039 61.300 0.035 0.000 1.253 141 I CB 0.953 38.920 38.000 -0.055 0.000 1.396 141 I HN 0.312 nan 8.210 nan 0.000 0.476 142 L N 7.262 128.489 121.223 0.007 0.000 2.292 142 L HA 0.432 4.716 4.340 -0.092 0.000 0.284 142 L C -0.156 176.698 176.870 -0.026 0.000 1.065 142 L CA -0.419 54.410 54.840 -0.019 0.000 0.806 142 L CB 0.788 42.834 42.059 -0.022 0.000 1.175 142 L HN 0.573 nan 8.230 nan 0.000 0.431 143 Q N 1.516 121.293 119.800 -0.038 0.000 2.377 143 Q HA 0.593 4.878 4.340 -0.092 0.000 0.271 143 Q C 0.448 176.414 176.000 -0.057 0.000 1.077 143 Q CA -0.198 55.578 55.803 -0.045 0.000 0.820 143 Q CB 2.544 31.254 28.738 -0.046 0.000 1.347 143 Q HN 0.827 nan 8.270 nan 0.000 0.444 144 G N 2.209 110.977 108.800 -0.054 0.000 2.583 144 G HA2 -0.320 3.585 3.960 -0.092 0.000 0.292 144 G HA3 -0.320 3.585 3.960 -0.092 0.000 0.292 144 G C -0.029 174.840 174.900 -0.051 0.000 1.203 144 G CA 0.376 45.442 45.100 -0.057 0.000 0.987 144 G HN 0.737 nan 8.290 nan 0.000 0.554 145 D N 2.034 122.401 120.400 -0.055 0.000 2.340 145 D HA 0.439 5.024 4.640 -0.092 0.000 0.220 145 D C 1.452 177.720 176.300 -0.054 0.000 1.039 145 D CA 0.929 54.900 54.000 -0.049 0.000 0.866 145 D CB -0.256 40.516 40.800 -0.047 0.000 0.913 145 D HN 0.868 nan 8.370 nan 0.000 0.523 146 A N 0.963 123.744 122.820 -0.066 0.000 2.511 146 A HA 0.417 4.682 4.320 -0.092 0.000 0.242 146 A C 0.805 178.349 177.584 -0.067 0.000 1.069 146 A CA 0.139 52.126 52.037 -0.082 0.000 0.763 146 A CB 0.083 19.022 19.000 -0.101 0.000 1.001 146 A HN 0.174 nan 8.150 nan 0.000 0.498 147 T N -0.768 113.741 114.554 -0.074 0.000 2.896 147 T HA 0.794 5.089 4.350 -0.092 0.000 0.297 147 T C -0.342 174.322 174.700 -0.061 0.000 1.108 147 T CA -0.105 61.966 62.100 -0.049 0.000 1.004 147 T CB 1.569 70.420 68.868 -0.028 0.000 1.159 147 T HN 1.198 nan 8.240 nan 0.000 0.499 148 T N -2.362 112.181 114.554 -0.018 0.000 2.924 148 T HA 0.766 5.061 4.350 -0.092 0.000 0.291 148 T C 1.049 175.785 174.700 0.061 0.000 1.045 148 T CA -0.117 61.994 62.100 0.017 0.000 1.015 148 T CB 1.251 70.169 68.868 0.083 0.000 1.103 148 T HN 2.061 nan 8.240 nan 0.000 0.496 149 G N 0.790 109.653 108.800 0.104 0.000 2.259 149 G HA2 -0.202 3.703 3.960 -0.092 0.000 0.217 149 G HA3 -0.202 3.703 3.960 -0.092 0.000 0.217 149 G C 0.273 175.223 174.900 0.082 0.000 1.001 149 G CA -0.094 45.068 45.100 0.103 0.000 0.627 149 G HN 1.061 nan 8.290 nan 0.000 0.501 150 T N 2.752 117.343 114.554 0.061 0.000 2.769 150 T HA 0.434 4.729 4.350 -0.092 0.000 0.293 150 T C 0.585 175.326 174.700 0.070 0.000 0.931 150 T CA 0.823 62.955 62.100 0.053 0.000 1.139 150 T CB 0.560 69.449 68.868 0.035 0.000 0.881 150 T HN 0.434 nan 8.240 nan 0.000 0.532 151 D N 2.680 123.123 120.400 0.071 0.000 2.983 151 D HA -0.217 4.368 4.640 -0.092 0.000 0.225 151 D C 1.199 177.566 176.300 0.111 0.000 1.174 151 D CA 1.516 55.564 54.000 0.081 0.000 0.831 151 D CB -1.416 39.429 40.800 0.076 0.000 1.104 151 D HN 1.143 nan 8.370 nan 0.000 0.421 152 G N -0.720 108.158 108.800 0.130 0.000 2.148 152 G HA2 -0.332 3.573 3.960 -0.092 0.000 0.254 152 G HA3 -0.332 3.573 3.960 -0.092 0.000 0.254 152 G C 0.169 175.246 174.900 0.294 0.000 0.981 152 G CA 0.471 45.681 45.100 0.184 0.000 0.670 152 G HN 0.458 nan 8.290 nan 0.000 0.528 153 N N -0.678 118.158 118.700 0.226 0.000 2.459 153 N HA 0.658 5.343 4.740 -0.092 0.000 0.288 153 N C -0.495 175.004 175.510 -0.019 0.000 1.186 153 N CA -0.764 52.409 53.050 0.206 0.000 0.917 153 N CB 1.639 40.193 38.487 0.111 0.000 1.219 153 N HN 0.274 nan 8.380 nan 0.000 0.525 154 L N 1.168 122.150 121.223 -0.402 0.000 2.257 154 L HA 0.330 4.615 4.340 -0.092 0.000 0.290 154 L C -0.401 176.296 176.870 -0.289 0.000 1.044 154 L CA -0.076 54.418 54.840 -0.575 0.000 0.810 154 L CB 0.310 41.630 42.059 -1.232 0.000 1.193 154 L HN 0.297 nan 8.230 nan 0.000 0.425 155 E N 6.156 126.254 120.200 -0.171 0.000 2.035 155 E HA 0.159 4.454 4.350 -0.092 0.000 0.271 155 E C 0.878 177.408 176.600 -0.117 0.000 0.953 155 E CA -0.148 56.191 56.400 -0.102 0.000 0.777 155 E CB 1.402 31.072 29.700 -0.051 0.000 1.104 155 E HN 0.781 nan 8.360 nan 0.000 0.408 156 L N 1.444 122.589 121.223 -0.129 0.000 2.083 156 L HA -0.121 4.164 4.340 -0.092 0.000 0.209 156 L C 1.380 178.195 176.870 -0.092 0.000 1.083 156 L CA 1.240 56.000 54.840 -0.133 0.000 0.752 156 L CB -0.256 41.711 42.059 -0.154 0.000 0.899 156 L HN 0.394 nan 8.230 nan 0.000 0.433 157 T N -3.421 111.094 114.554 -0.065 0.000 2.940 157 T HA 0.472 4.766 4.350 -0.092 0.000 0.288 157 T C -0.274 174.406 174.700 -0.034 0.000 1.045 157 T CA -0.984 61.087 62.100 -0.048 0.000 1.018 157 T CB 2.183 71.028 68.868 -0.038 0.000 1.151 157 T HN -0.154 nan 8.240 nan 0.000 0.529 158 R N 0.570 121.052 120.500 -0.029 0.000 2.449 158 R HA 0.503 4.788 4.340 -0.092 0.000 0.296 158 R C -1.135 175.159 176.300 -0.010 0.000 1.047 158 R CA -0.098 55.989 56.100 -0.021 0.000 1.018 158 R CB -0.374 29.913 30.300 -0.022 0.000 0.962 158 R HN 0.594 nan 8.270 nan 0.000 0.428 159 V N 4.662 124.572 119.914 -0.005 0.000 2.604 159 V HA 0.376 4.441 4.120 -0.092 0.000 0.305 159 V C -0.002 176.094 176.094 0.004 0.000 1.043 159 V CA -0.620 61.682 62.300 0.004 0.000 0.888 159 V CB 1.844 33.672 31.823 0.009 0.000 0.995 159 V HN 1.043 nan 8.190 nan 0.000 0.429 160 S N 2.992 118.696 115.700 0.007 0.000 2.634 160 S HA 0.164 4.579 4.470 -0.092 0.000 0.261 160 S C 1.435 176.041 174.600 0.009 0.000 1.271 160 S CA 0.204 58.408 58.200 0.006 0.000 0.985 160 S CB 1.115 64.319 63.200 0.007 0.000 0.968 160 S HN 0.920 nan 8.310 nan 0.000 0.568 161 S N 1.298 117.003 115.700 0.009 0.000 2.382 161 S HA -0.222 4.193 4.470 -0.092 0.000 0.228 161 S C 1.474 176.082 174.600 0.013 0.000 1.027 161 S CA 1.328 59.535 58.200 0.011 0.000 0.991 161 S CB -1.244 61.961 63.200 0.009 0.000 0.823 161 S HN 0.983 nan 8.310 nan 0.000 0.469 162 N N 1.390 120.098 118.700 0.013 0.000 2.521 162 N HA 0.228 4.913 4.740 -0.092 0.000 0.188 162 N C 1.123 176.643 175.510 0.018 0.000 1.146 162 N CA 0.807 53.865 53.050 0.015 0.000 0.893 162 N CB -0.416 38.079 38.487 0.014 0.000 0.975 162 N HN 0.525 nan 8.380 nan 0.000 0.451 163 G N -1.186 107.625 108.800 0.018 0.000 2.157 163 G HA2 -0.284 3.620 3.960 -0.092 0.000 0.239 163 G HA3 -0.284 3.620 3.960 -0.092 0.000 0.239 163 G C -0.052 174.862 174.900 0.024 0.000 0.982 163 G CA 0.219 45.333 45.100 0.022 0.000 0.650 163 G HN 0.687 nan 8.290 nan 0.000 0.527 164 S N 2.379 118.091 115.700 0.021 0.000 2.465 164 S HA 0.624 5.039 4.470 -0.092 0.000 0.279 164 S C -1.642 172.970 174.600 0.021 0.000 1.201 164 S CA -0.946 57.268 58.200 0.023 0.000 1.053 164 S CB 1.368 64.581 63.200 0.021 0.000 0.953 164 S HN 0.287 nan 8.310 nan 0.000 0.488 165 P HA 0.096 nan 4.420 nan 0.000 0.269 165 P C -0.870 176.440 177.300 0.017 0.000 1.209 165 P CA -0.119 62.994 63.100 0.022 0.000 0.776 165 P CB 0.477 32.196 31.700 0.031 0.000 0.876 166 Q N 0.710 120.514 119.800 0.006 0.000 2.226 166 Q HA 0.528 4.813 4.340 -0.092 0.000 0.256 166 Q C 0.802 176.796 176.000 -0.010 0.000 0.962 166 Q CA -0.813 54.989 55.803 -0.002 0.000 0.887 166 Q CB 1.680 30.412 28.738 -0.009 0.000 1.282 166 Q HN 0.511 nan 8.270 nan 0.000 0.449 167 G N -0.211 108.578 108.800 -0.018 0.000 2.588 167 G HA2 0.212 4.117 3.960 -0.092 0.000 0.281 167 G HA3 0.212 4.117 3.960 -0.092 0.000 0.281 167 G C -0.237 174.635 174.900 -0.046 0.000 1.236 167 G CA -0.446 44.632 45.100 -0.036 0.000 0.969 167 G HN 0.657 nan 8.290 nan 0.000 0.504 168 S N -1.641 114.022 115.700 -0.062 0.000 3.491 168 S HA -0.164 4.251 4.470 -0.092 0.000 0.371 168 S C 0.374 174.944 174.600 -0.051 0.000 0.980 168 S CA 1.022 59.186 58.200 -0.061 0.000 1.204 168 S CB -1.380 61.784 63.200 -0.059 0.000 0.915 168 S HN 1.082 nan 8.310 nan 0.000 0.482 169 S N -0.265 115.406 115.700 -0.049 0.000 2.536 169 S HA 0.826 5.241 4.470 -0.092 0.000 0.298 169 S C -0.640 173.927 174.600 -0.056 0.000 1.083 169 S CA -0.294 57.878 58.200 -0.048 0.000 0.995 169 S CB 2.105 65.281 63.200 -0.039 0.000 1.058 169 S HN 0.799 nan 8.310 nan 0.000 0.488 170 V N 3.116 122.992 119.914 -0.064 0.000 2.851 170 V HA 0.938 5.002 4.120 -0.092 0.000 0.307 170 V C -0.272 175.772 176.094 -0.084 0.000 1.129 170 V CA 0.379 62.631 62.300 -0.080 0.000 0.932 170 V CB 1.610 33.380 31.823 -0.088 0.000 1.024 170 V HN 1.188 nan 8.190 nan 0.000 0.426 171 G N 5.568 114.309 108.800 -0.099 0.000 2.742 171 G HA2 0.772 4.676 3.960 -0.092 0.000 0.296 171 G HA3 0.772 4.676 3.960 -0.092 0.000 0.296 171 G C -1.741 173.090 174.900 -0.115 0.000 1.436 171 G CA -0.887 44.154 45.100 -0.099 0.000 0.928 171 G HN 0.820 nan 8.290 nan 0.000 0.520 172 R N -0.365 120.077 120.500 -0.097 0.000 2.774 172 R HA 0.811 5.096 4.340 -0.092 0.000 0.272 172 R C -1.075 175.185 176.300 -0.066 0.000 1.000 172 R CA -1.030 55.029 56.100 -0.068 0.000 0.906 172 R CB 2.586 32.884 30.300 -0.002 0.000 1.227 172 R HN 0.839 nan 8.270 nan 0.000 0.468 173 A N 2.201 124.967 122.820 -0.091 0.000 2.343 173 A HA 0.677 4.942 4.320 -0.092 0.000 0.308 173 A C -1.338 176.227 177.584 -0.031 0.000 1.092 173 A CA -0.610 51.377 52.037 -0.083 0.000 0.751 173 A CB 0.892 19.787 19.000 -0.175 0.000 1.203 173 A HN 0.400 nan 8.150 nan 0.000 0.452 174 L N 1.898 123.155 121.223 0.055 0.000 2.346 174 L HA 0.558 4.843 4.340 -0.092 0.000 0.274 174 L C -0.224 176.752 176.870 0.178 0.000 1.007 174 L CA -0.363 54.529 54.840 0.087 0.000 0.818 174 L CB 1.433 43.486 42.059 -0.009 0.000 1.284 174 L HN 0.699 nan 8.230 nan 0.000 0.424 175 F N 0.927 120.917 119.950 0.066 0.000 2.518 175 F HA 0.037 4.510 4.527 -0.091 0.000 0.359 175 F C 1.049 176.823 175.800 -0.044 0.000 1.118 175 F CA 0.195 58.122 58.000 -0.121 0.000 1.287 175 F CB 0.494 39.193 39.000 -0.502 0.000 1.132 175 F HN 0.490 nan 8.300 nan 0.000 0.587 176 Y N 4.098 123.864 120.300 -0.889 0.000 2.181 176 Y HA 0.050 4.558 4.550 -0.069 0.000 0.288 176 Y C 1.320 176.963 175.900 -0.427 0.000 1.146 176 Y CA 1.366 59.128 58.100 -0.563 0.000 1.164 176 Y CB -0.471 37.662 38.460 -0.545 0.000 0.982 176 Y HN 0.584 nan 8.280 nan 0.000 0.515 177 A N 1.113 123.700 122.820 -0.389 0.000 2.401 177 A HA 0.340 4.605 4.320 -0.092 0.000 0.259 177 A C -2.406 175.261 177.584 0.139 0.000 1.103 177 A CA -1.374 50.666 52.037 0.006 0.000 0.789 177 A CB -0.409 18.723 19.000 0.219 0.000 1.035 177 A HN 0.154 nan 8.150 nan 0.000 0.491 178 P HA 0.303 nan 4.420 nan 0.000 0.269 178 P C -0.857 176.723 177.300 0.467 0.000 1.215 178 P CA -0.089 63.152 63.100 0.235 0.000 0.780 178 P CB 0.724 32.497 31.700 0.123 0.000 0.898 179 V N 1.987 122.167 119.914 0.444 0.000 2.540 179 V HA 0.215 4.280 4.120 -0.092 0.000 0.302 179 V C -0.130 175.988 176.094 0.039 0.000 1.035 179 V CA -0.524 61.964 62.300 0.314 0.000 0.873 179 V CB 1.396 33.339 31.823 0.199 0.000 0.992 179 V HN 0.580 nan 8.190 nan 0.000 0.428 180 H N 3.630 122.383 119.070 -0.529 0.000 2.872 180 H HA 0.289 4.798 4.556 -0.079 0.000 0.273 180 H C 0.604 175.669 175.328 -0.438 0.000 1.205 180 H CA -0.477 54.894 56.048 -1.128 0.000 1.342 180 H CB 1.078 29.966 29.762 -1.456 0.000 1.469 180 H HN 0.655 nan 8.280 nan 0.000 0.487 181 I N 6.289 126.769 120.570 -0.149 0.000 2.852 181 I HA 0.032 4.147 4.170 -0.092 0.000 0.264 181 I C -0.171 176.055 176.117 0.182 0.000 1.179 181 I CA 0.270 61.610 61.300 0.068 0.000 1.480 181 I CB 0.196 38.270 38.000 0.123 0.000 1.111 181 I HN 0.549 nan 8.210 nan 0.000 0.441 182 W N 0.006 121.254 121.300 -0.087 0.000 3.075 182 W HA 0.646 5.258 4.660 -0.080 0.000 0.334 182 W C -1.301 175.094 176.519 -0.206 0.000 1.243 182 W CA -0.813 56.483 57.345 -0.081 0.000 1.170 182 W CB 0.753 30.234 29.460 0.035 0.000 1.452 182 W HN -0.126 nan 8.180 nan 0.000 0.572 183 E N 0.556 120.835 120.200 0.132 0.000 2.347 183 E HA 0.267 4.562 4.350 -0.092 0.000 0.285 183 E C -0.173 176.577 176.600 0.249 0.000 0.925 183 E CA -0.364 55.994 56.400 -0.070 0.000 0.779 183 E CB 2.583 32.089 29.700 -0.324 0.000 1.233 183 E HN 0.355 nan 8.360 nan 0.000 0.414 184 S N 1.018 116.904 115.700 0.310 0.000 2.370 184 S HA -0.158 4.257 4.470 -0.092 0.000 0.226 184 S C 1.490 176.183 174.600 0.154 0.000 1.033 184 S CA 1.679 60.054 58.200 0.292 0.000 1.011 184 S CB -0.117 63.242 63.200 0.264 0.000 0.852 184 S HN 0.627 nan 8.310 nan 0.000 0.457 185 S N 0.830 116.595 115.700 0.107 0.000 2.754 185 S HA 0.524 4.939 4.470 -0.092 0.000 0.223 185 S C 0.285 174.918 174.600 0.055 0.000 0.951 185 S CA -0.175 58.071 58.200 0.077 0.000 0.954 185 S CB -0.134 63.109 63.200 0.071 0.000 0.780 185 S HN 0.414 nan 8.310 nan 0.000 0.509 186 A N 0.826 123.673 122.820 0.045 0.000 2.260 186 A HA 0.672 4.936 4.320 -0.092 0.000 0.308 186 A C 0.886 178.480 177.584 0.016 0.000 1.254 186 A CA -0.667 51.378 52.037 0.013 0.000 0.874 186 A CB 1.101 20.089 19.000 -0.019 0.000 1.153 186 A HN 0.357 nan 8.150 nan 0.000 0.527 187 V N 3.412 123.319 119.914 -0.010 0.000 2.591 187 V HA 0.054 4.119 4.120 -0.092 0.000 0.249 187 V C 0.378 176.437 176.094 -0.057 0.000 1.053 187 V CA 1.802 64.080 62.300 -0.037 0.000 1.068 187 V CB -0.004 31.767 31.823 -0.086 0.000 0.689 187 V HN 0.617 nan 8.190 nan 0.000 0.462 188 V N -0.090 119.786 119.914 -0.065 0.000 2.851 188 V HA 0.867 4.932 4.120 -0.092 0.000 0.307 188 V C -0.472 175.596 176.094 -0.043 0.000 1.129 188 V CA -0.069 62.192 62.300 -0.065 0.000 0.932 188 V CB 1.327 33.094 31.823 -0.092 0.000 1.024 188 V HN 0.376 nan 8.190 nan 0.000 0.426 189 A N 3.079 125.885 122.820 -0.023 0.000 2.539 189 A HA 1.052 5.317 4.320 -0.092 0.000 0.296 189 A C -0.500 177.091 177.584 0.012 0.000 1.073 189 A CA -0.132 51.914 52.037 0.015 0.000 0.700 189 A CB 2.262 21.310 19.000 0.080 0.000 1.296 189 A HN 1.568 nan 8.150 nan 0.000 0.405 190 S N -0.139 115.581 115.700 0.034 0.000 2.547 190 S HA 0.877 5.291 4.470 -0.092 0.000 0.270 190 S C -0.850 173.793 174.600 0.072 0.000 1.150 190 S CA -0.599 57.594 58.200 -0.013 0.000 0.850 190 S CB 1.124 64.264 63.200 -0.101 0.000 1.118 190 S HN 1.919 nan 8.310 nan 0.000 0.461 191 F N -0.738 119.225 119.950 0.021 0.000 2.629 191 F HA 0.921 5.397 4.527 -0.084 0.000 0.316 191 F C -0.775 174.922 175.800 -0.171 0.000 1.081 191 F CA -0.797 57.111 58.000 -0.154 0.000 0.954 191 F CB 1.518 40.471 39.000 -0.079 0.000 1.337 191 F HN 0.927 nan 8.300 nan 0.000 0.474 192 E N 1.435 121.580 120.200 -0.092 0.000 2.343 192 E HA 0.736 5.031 4.350 -0.092 0.000 0.278 192 E C -2.102 174.382 176.600 -0.194 0.000 0.910 192 E CA -1.136 55.173 56.400 -0.152 0.000 0.757 192 E CB 2.329 31.882 29.700 -0.244 0.000 1.218 192 E HN 1.200 nan 8.360 nan 0.000 0.435 193 A N 2.397 125.107 122.820 -0.184 0.000 2.435 193 A HA 0.793 5.058 4.320 -0.092 0.000 0.304 193 A C -1.006 176.468 177.584 -0.183 0.000 1.064 193 A CA -0.501 51.430 52.037 -0.176 0.000 0.727 193 A CB 2.230 20.855 19.000 -0.625 0.000 1.284 193 A HN 0.485 nan 8.150 nan 0.000 0.415 194 T N 1.411 115.985 114.554 0.034 0.000 2.916 194 T HA 0.744 5.039 4.350 -0.092 0.000 0.305 194 T C -1.103 173.850 174.700 0.421 0.000 1.119 194 T CA -0.199 61.947 62.100 0.077 0.000 1.008 194 T CB 1.054 69.933 68.868 0.020 0.000 1.129 194 T HN 1.123 nan 8.240 nan 0.000 0.480 195 F N -0.843 119.247 119.950 0.234 0.000 2.654 195 F HA 0.801 5.274 4.527 -0.090 0.000 0.308 195 F C -0.450 175.517 175.800 0.278 0.000 1.108 195 F CA -1.149 57.037 58.000 0.310 0.000 0.957 195 F CB 1.035 40.184 39.000 0.248 0.000 1.309 195 F HN 0.559 nan 8.300 nan 0.000 0.446 196 T N 0.554 115.378 114.554 0.450 0.000 2.855 196 T HA 0.824 5.119 4.350 -0.092 0.000 0.281 196 T C -1.041 173.904 174.700 0.408 0.000 1.007 196 T CA -0.573 61.677 62.100 0.250 0.000 1.009 196 T CB 1.660 70.615 68.868 0.146 0.000 0.983 196 T HN 0.998 nan 8.240 nan 0.000 0.455 197 F N 0.601 120.692 119.950 0.235 0.000 2.599 197 F HA 0.805 5.277 4.527 -0.092 0.000 0.311 197 F C -1.791 174.139 175.800 0.217 0.000 1.076 197 F CA -1.812 56.343 58.000 0.259 0.000 0.937 197 F CB 1.744 40.955 39.000 0.351 0.000 1.282 197 F HN 0.676 nan 8.300 nan 0.000 0.460 198 L N 4.143 125.569 121.223 0.338 0.000 2.415 198 L HA 0.567 4.852 4.340 -0.092 0.000 0.268 198 L C -1.584 175.474 176.870 0.313 0.000 0.984 198 L CA -0.574 54.413 54.840 0.245 0.000 0.853 198 L CB 1.399 43.547 42.059 0.150 0.000 1.215 198 L HN 0.748 nan 8.230 nan 0.000 0.419 199 I N 4.891 125.694 120.570 0.389 0.000 2.307 199 I HA 0.290 4.405 4.170 -0.092 0.000 0.289 199 I C -0.401 175.829 176.117 0.188 0.000 1.021 199 I CA -0.413 61.065 61.300 0.296 0.000 1.224 199 I CB 1.262 39.486 38.000 0.374 0.000 1.376 199 I HN 0.467 nan 8.210 nan 0.000 0.470 200 K N 4.166 124.643 120.400 0.128 0.000 2.221 200 K HA 0.494 4.759 4.320 -0.092 0.000 0.258 200 K C -0.404 176.237 176.600 0.069 0.000 0.944 200 K CA -0.556 55.782 56.287 0.085 0.000 0.823 200 K CB 2.052 34.594 32.500 0.070 0.000 1.113 200 K HN 0.396 nan 8.250 nan 0.000 0.431 201 S N 3.529 119.261 115.700 0.052 0.000 2.653 201 S HA 0.277 4.692 4.470 -0.092 0.000 0.272 201 S C -1.808 172.817 174.600 0.042 0.000 1.221 201 S CA -1.599 56.630 58.200 0.048 0.000 1.149 201 S CB 0.624 63.846 63.200 0.036 0.000 1.029 201 S HN 0.446 nan 8.310 nan 0.000 0.481 202 P HA -0.014 nan 4.420 nan 0.000 0.226 202 P C 0.264 177.588 177.300 0.039 0.000 1.153 202 P CA 0.949 64.072 63.100 0.038 0.000 0.777 202 P CB -0.055 31.667 31.700 0.037 0.000 0.794 203 D N -1.831 118.601 120.400 0.053 0.000 2.431 203 D HA 0.032 4.616 4.640 -0.092 0.000 0.213 203 D C 0.686 177.022 176.300 0.060 0.000 1.130 203 D CA 0.370 54.405 54.000 0.058 0.000 0.834 203 D CB -0.466 40.381 40.800 0.078 0.000 0.985 203 D HN 0.059 nan 8.370 nan 0.000 0.504 204 S N -1.045 114.686 115.700 0.053 0.000 3.380 204 S HA -0.343 4.072 4.470 -0.092 0.000 0.300 204 S C -0.156 174.499 174.600 0.092 0.000 1.255 204 S CA 1.150 59.378 58.200 0.046 0.000 0.963 204 S CB -2.932 60.282 63.200 0.022 0.000 1.106 204 S HN 0.716 nan 8.310 nan 0.000 0.629 205 H N 1.939 120.981 119.070 -0.047 0.000 2.488 205 H HA 0.547 5.048 4.556 -0.091 0.000 0.237 205 H C -2.579 172.713 175.328 -0.060 0.000 1.395 205 H CA -1.003 54.981 56.048 -0.107 0.000 1.491 205 H CB 1.373 31.005 29.762 -0.217 0.000 1.567 205 H HN 0.359 nan 8.280 nan 0.000 0.508 206 P HA 0.545 nan 4.420 nan 0.000 0.279 206 P C -1.020 176.265 177.300 -0.024 0.000 1.252 206 P CA -0.511 62.566 63.100 -0.039 0.000 0.811 206 P CB 2.362 34.062 31.700 0.002 0.000 1.035 207 A N 1.050 123.885 122.820 0.025 0.000 2.612 207 A HA 0.454 4.718 4.320 -0.092 0.000 0.293 207 A C -0.143 177.458 177.584 0.029 0.000 1.075 207 A CA -0.444 51.615 52.037 0.037 0.000 0.680 207 A CB 0.810 19.748 19.000 -0.102 0.000 1.279 207 A HN 0.480 nan 8.150 nan 0.000 0.411 208 D N -0.339 120.078 120.400 0.028 0.000 2.454 208 D HA 0.406 4.991 4.640 -0.092 0.000 0.219 208 D C 0.734 177.083 176.300 0.082 0.000 1.081 208 D CA 1.534 55.567 54.000 0.055 0.000 0.867 208 D CB 1.379 42.190 40.800 0.018 0.000 1.054 208 D HN 1.291 nan 8.370 nan 0.000 0.500 209 G N 0.588 109.425 108.800 0.063 0.000 2.359 209 G HA2 0.157 4.062 3.960 -0.092 0.000 0.314 209 G HA3 0.157 4.062 3.960 -0.092 0.000 0.314 209 G C -1.699 173.205 174.900 0.007 0.000 1.364 209 G CA -0.906 44.236 45.100 0.070 0.000 0.978 209 G HN 0.016 nan 8.290 nan 0.000 0.615 210 I N 0.369 120.922 120.570 -0.028 0.000 2.646 210 I HA 0.752 4.866 4.170 -0.092 0.000 0.299 210 I C 0.401 176.467 176.117 -0.086 0.000 1.036 210 I CA -0.947 60.297 61.300 -0.093 0.000 1.074 210 I CB 2.118 40.040 38.000 -0.130 0.000 1.258 210 I HN 1.063 nan 8.210 nan 0.000 0.430 211 A N 4.494 127.251 122.820 -0.105 0.000 2.498 211 A HA 0.721 4.985 4.320 -0.092 0.000 0.298 211 A C -1.503 176.069 177.584 -0.020 0.000 1.075 211 A CA -0.430 51.600 52.037 -0.012 0.000 0.714 211 A CB 1.520 20.521 19.000 0.003 0.000 1.299 211 A HN 0.568 nan 8.150 nan 0.000 0.407 212 F N 2.584 122.524 119.950 -0.015 0.000 2.408 212 F HA 0.737 5.211 4.527 -0.088 0.000 0.344 212 F C -0.760 175.129 175.800 0.148 0.000 1.112 212 F CA -1.167 56.825 58.000 -0.014 0.000 1.096 212 F CB 0.750 39.847 39.000 0.162 0.000 1.129 212 F HN 0.584 nan 8.300 nan 0.000 0.486 213 F N 5.132 124.520 119.950 -0.937 0.000 2.613 213 F HA 0.810 5.276 4.527 -0.101 0.000 0.314 213 F C -1.975 173.346 175.800 -0.799 0.000 1.075 213 F CA -1.724 55.859 58.000 -0.694 0.000 0.945 213 F CB 1.184 39.945 39.000 -0.398 0.000 1.310 213 F HN 0.275 nan 8.300 nan 0.000 0.467 214 I N 2.640 123.006 120.570 -0.339 0.000 2.466 214 I HA 0.590 4.705 4.170 -0.092 0.000 0.289 214 I C -0.708 175.401 176.117 -0.013 0.000 1.026 214 I CA -0.534 60.583 61.300 -0.305 0.000 1.078 214 I CB 2.095 39.949 38.000 -0.244 0.000 1.249 214 I HN 0.894 nan 8.210 nan 0.000 0.429 215 S N 4.128 119.832 115.700 0.007 0.000 2.697 215 S HA 0.520 4.935 4.470 -0.092 0.000 0.289 215 S C -0.752 173.883 174.600 0.057 0.000 1.149 215 S CA -1.130 57.126 58.200 0.093 0.000 0.850 215 S CB 1.517 64.843 63.200 0.210 0.000 1.151 215 S HN 0.641 nan 8.310 nan 0.000 0.491 216 N N 0.419 119.155 118.700 0.059 0.000 2.329 216 N HA 0.015 4.700 4.740 -0.092 0.000 0.237 216 N C 1.026 176.555 175.510 0.033 0.000 1.258 216 N CA -0.223 52.858 53.050 0.052 0.000 0.866 216 N CB 0.180 38.691 38.487 0.041 0.000 1.102 216 N HN 0.703 nan 8.380 nan 0.000 0.440 217 I N -0.220 120.365 120.570 0.026 0.000 2.335 217 I HA -0.272 3.843 4.170 -0.092 0.000 0.251 217 I C 1.112 177.207 176.117 -0.037 0.000 1.129 217 I CA 1.464 62.760 61.300 -0.007 0.000 1.402 217 I CB -0.380 37.609 38.000 -0.018 0.000 1.069 217 I HN 0.609 nan 8.210 nan 0.000 0.424 218 D N -0.024 120.358 120.400 -0.030 0.000 2.491 218 D HA 0.013 4.598 4.640 -0.092 0.000 0.228 218 D C 0.576 176.857 176.300 -0.033 0.000 1.183 218 D CA -0.092 53.882 54.000 -0.044 0.000 0.827 218 D CB -0.110 40.664 40.800 -0.044 0.000 0.989 218 D HN -0.006 nan 8.370 nan 0.000 0.494 219 S N -0.178 115.512 115.700 -0.016 0.000 2.549 219 S HA 0.307 4.722 4.470 -0.092 0.000 0.283 219 S C 0.005 174.583 174.600 -0.037 0.000 1.320 219 S CA -0.263 57.925 58.200 -0.020 0.000 1.058 219 S CB 0.477 63.687 63.200 0.017 0.000 0.882 219 S HN 0.206 nan 8.310 nan 0.000 0.498 220 S N 3.564 119.225 115.700 -0.064 0.000 2.648 220 S HA 0.514 4.928 4.470 -0.092 0.000 0.305 220 S C -0.178 174.351 174.600 -0.118 0.000 1.094 220 S CA -0.775 57.380 58.200 -0.076 0.000 0.983 220 S CB 0.898 64.060 63.200 -0.065 0.000 1.101 220 S HN 0.765 nan 8.310 nan 0.000 0.514 221 I N 3.277 123.773 120.570 -0.124 0.000 2.742 221 I HA 0.059 4.173 4.170 -0.092 0.000 0.287 221 I C -2.095 173.944 176.117 -0.129 0.000 1.186 221 I CA -1.091 60.115 61.300 -0.157 0.000 1.417 221 I CB -0.081 37.840 38.000 -0.132 0.000 1.377 221 I HN 0.317 nan 8.210 nan 0.000 0.556 222 P HA 0.093 nan 4.420 nan 0.000 0.271 222 P C -0.598 176.658 177.300 -0.073 0.000 1.218 222 P CA -0.285 62.756 63.100 -0.098 0.000 0.780 222 P CB 0.547 32.189 31.700 -0.097 0.000 0.901 223 S N 1.336 117.005 115.700 -0.051 0.000 2.549 223 S HA 0.361 4.775 4.470 -0.092 0.000 0.286 223 S C 1.427 176.007 174.600 -0.034 0.000 1.314 223 S CA 0.985 59.160 58.200 -0.041 0.000 1.062 223 S CB -0.387 62.794 63.200 -0.032 0.000 0.865 223 S HN 0.910 nan 8.310 nan 0.000 0.498 224 G N 1.915 110.693 108.800 -0.035 0.000 2.143 224 G HA2 -0.292 3.612 3.960 -0.092 0.000 0.249 224 G HA3 -0.292 3.612 3.960 -0.092 0.000 0.249 224 G C 0.628 175.512 174.900 -0.027 0.000 0.981 224 G CA 0.378 45.462 45.100 -0.028 0.000 0.665 224 G HN 1.065 nan 8.290 nan 0.000 0.528 225 S N -0.264 115.410 115.700 -0.042 0.000 2.577 225 S HA 0.380 4.795 4.470 -0.092 0.000 0.219 225 S C 1.270 175.838 174.600 -0.054 0.000 0.962 225 S CA 1.014 59.187 58.200 -0.045 0.000 0.921 225 S CB 0.031 63.181 63.200 -0.084 0.000 0.789 225 S HN 1.601 nan 8.310 nan 0.000 0.497 226 T N -1.120 113.402 114.554 -0.054 0.000 2.701 226 T HA 0.550 4.844 4.350 -0.092 0.000 0.303 226 T C 1.381 176.052 174.700 -0.048 0.000 1.030 226 T CA 0.191 62.257 62.100 -0.057 0.000 1.010 226 T CB -0.124 68.709 68.868 -0.058 0.000 1.007 226 T HN 1.287 nan 8.240 nan 0.000 0.532 227 G N 1.870 110.638 108.800 -0.054 0.000 2.583 227 G HA2 -0.392 3.513 3.960 -0.092 0.000 0.292 227 G HA3 -0.392 3.513 3.960 -0.092 0.000 0.292 227 G C 0.847 175.734 174.900 -0.021 0.000 1.203 227 G CA 0.887 45.955 45.100 -0.054 0.000 0.987 227 G HN 1.265 nan 8.290 nan 0.000 0.554 228 R N 0.843 121.343 120.500 -0.001 0.000 2.285 228 R HA 0.217 4.502 4.340 -0.092 0.000 0.213 228 R C 2.232 178.569 176.300 0.061 0.000 1.068 228 R CA 1.634 57.764 56.100 0.050 0.000 1.004 228 R CB -0.323 30.024 30.300 0.078 0.000 0.873 228 R HN 0.494 nan 8.270 nan 0.000 0.467 229 L N 0.957 122.206 121.223 0.044 0.000 2.592 229 L HA 0.197 4.482 4.340 -0.092 0.000 0.227 229 L C 0.679 177.578 176.870 0.049 0.000 1.127 229 L CA 0.015 54.905 54.840 0.084 0.000 0.884 229 L CB -0.117 41.987 42.059 0.074 0.000 1.065 229 L HN 0.196 nan 8.230 nan 0.000 0.457 230 L N 0.286 121.506 121.223 -0.004 0.000 4.429 230 L HA -0.296 3.989 4.340 -0.092 0.000 0.422 230 L C 1.170 177.951 176.870 -0.149 0.000 1.149 230 L CA 0.338 55.145 54.840 -0.054 0.000 0.972 230 L CB -2.296 39.751 42.059 -0.020 0.000 2.059 230 L HN 0.544 nan 8.230 nan 0.000 0.870 231 G N -1.642 107.065 108.800 -0.156 0.000 2.155 231 G HA2 -0.328 3.577 3.960 -0.092 0.000 0.257 231 G HA3 -0.328 3.577 3.960 -0.092 0.000 0.257 231 G C 0.442 175.110 174.900 -0.387 0.000 0.983 231 G CA 0.428 45.388 45.100 -0.234 0.000 0.676 231 G HN 0.237 nan 8.290 nan 0.000 0.528 232 L N -1.867 119.100 121.223 -0.427 0.000 2.577 232 L HA 0.592 4.877 4.340 -0.092 0.000 0.225 232 L C 0.553 176.860 176.870 -0.939 0.000 1.053 232 L CA 0.576 54.936 54.840 -0.799 0.000 0.866 232 L CB -0.282 41.185 42.059 -0.987 0.000 1.132 232 L HN 0.184 nan 8.230 nan 0.000 0.486 233 F N -0.016 119.851 119.950 -0.138 0.000 2.576 233 F HA 0.454 4.928 4.527 -0.088 0.000 0.313 233 F C -1.565 174.189 175.800 -0.077 0.000 1.078 233 F CA -1.764 56.180 58.000 -0.093 0.000 0.921 233 F CB 1.249 40.208 39.000 -0.069 0.000 1.232 233 F HN -0.249 nan 8.300 nan 0.000 0.459 234 P HA 0.048 nan 4.420 nan 0.000 0.240 234 P C -0.824 176.507 177.300 0.051 0.000 1.190 234 P CA 0.909 64.039 63.100 0.049 0.000 0.781 234 P CB 0.371 32.089 31.700 0.030 0.000 0.931 235 D N -2.220 118.226 120.400 0.076 0.000 2.713 235 D HA 0.369 4.954 4.640 -0.092 0.000 0.306 235 D C -0.398 175.905 176.300 0.004 0.000 1.299 235 D CA -0.890 53.128 54.000 0.031 0.000 0.823 235 D CB -0.106 40.700 40.800 0.010 0.000 1.353 235 D HN -0.198 nan 8.370 nan 0.000 0.447 236 A N -0.190 122.615 122.820 -0.026 0.000 2.370 236 A HA 0.215 4.480 4.320 -0.092 0.000 0.238 236 A C 0.270 177.794 177.584 -0.100 0.000 1.289 236 A CA -0.339 51.659 52.037 -0.066 0.000 0.885 236 A CB -1.020 17.958 19.000 -0.036 0.000 0.961 236 A HN 0.400 nan 8.150 nan 0.000 0.499 237 N N 0.000 118.645 118.700 -0.092 0.000 1.763 237 N HA 0.000 4.685 4.740 -0.092 0.000 0.220 237 N CA 0.000 52.996 53.050 -0.090 0.000 0.885 237 N CB 0.000 38.452 38.487 -0.059 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667