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 1nxd_1_1 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 52.046 52.037 0.016 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 D N 0.822 121.223 120.400 0.002 0.000 2.363 2 D HA 0.486 5.125 4.640 -0.000 0.000 0.240 2 D C -0.018 176.298 176.300 0.028 0.000 1.236 2 D CA 0.771 54.770 54.000 -0.002 0.000 0.927 2 D CB 0.616 41.384 40.800 -0.052 0.000 1.150 2 D HN 0.388 nan 8.370 nan 0.000 0.458 3 T N 1.439 116.017 114.554 0.039 0.000 2.770 3 T HA 0.453 4.803 4.350 -0.000 0.000 0.283 3 T C -0.173 174.563 174.700 0.060 0.000 0.988 3 T CA -0.591 61.552 62.100 0.072 0.000 0.957 3 T CB 0.556 69.476 68.868 0.086 0.000 0.930 3 T HN 0.096 nan 8.240 nan 0.000 0.443 4 I N 3.619 124.239 120.570 0.083 0.000 2.509 4 I HA 0.525 4.695 4.170 -0.000 0.000 0.293 4 I C -0.460 175.738 176.117 0.134 0.000 1.020 4 I CA -0.971 60.352 61.300 0.040 0.000 1.088 4 I CB 1.972 39.829 38.000 -0.238 0.000 1.267 4 I HN 0.301 nan 8.210 nan 0.000 0.430 5 V N 4.861 124.837 119.914 0.104 0.000 2.531 5 V HA 0.888 5.008 4.120 -0.000 0.000 0.301 5 V C -0.084 176.082 176.094 0.120 0.000 1.034 5 V CA -0.367 62.011 62.300 0.131 0.000 0.865 5 V CB 1.792 33.678 31.823 0.104 0.000 0.995 5 V HN 0.955 nan 8.190 nan 0.000 0.424 6 A N 4.208 127.128 122.820 0.166 0.000 2.609 6 A HA 0.901 5.220 4.320 -0.000 0.000 0.291 6 A C -1.590 176.119 177.584 0.208 0.000 1.096 6 A CA -0.567 51.570 52.037 0.165 0.000 0.684 6 A CB 2.189 21.254 19.000 0.108 0.000 1.282 6 A HN 0.598 nan 8.150 nan 0.000 0.412 7 V N 2.172 122.236 119.914 0.250 0.000 2.350 7 V HA 0.405 4.524 4.120 -0.000 0.000 0.285 7 V C -0.171 176.016 176.094 0.155 0.000 1.014 7 V CA -0.321 62.112 62.300 0.222 0.000 0.831 7 V CB 1.120 33.117 31.823 0.291 0.000 1.000 7 V HN 0.969 nan 8.190 nan 0.000 0.433 8 E N 5.342 125.595 120.200 0.089 0.000 2.204 8 E HA 0.632 4.981 4.350 -0.000 0.000 0.276 8 E C -1.320 175.231 176.600 -0.082 0.000 0.974 8 E CA -0.936 55.481 56.400 0.028 0.000 0.815 8 E CB 1.859 31.592 29.700 0.056 0.000 1.119 8 E HN 0.362 nan 8.360 nan 0.000 0.393 9 L N 3.239 124.373 121.223 -0.150 0.000 2.426 9 L HA 0.213 4.553 4.340 -0.000 0.000 0.255 9 L C -0.599 176.256 176.870 -0.025 0.000 1.080 9 L CA -0.301 54.317 54.840 -0.369 0.000 0.960 9 L CB 0.676 42.360 42.059 -0.624 0.000 1.326 9 L HN 0.619 nan 8.230 nan 0.000 0.441 10 D N 0.739 121.112 120.400 -0.046 0.000 2.352 10 D HA 0.069 4.708 4.640 -0.000 0.000 0.245 10 D C 1.314 177.690 176.300 0.126 0.000 1.224 10 D CA 0.118 54.079 54.000 -0.064 0.000 0.879 10 D CB 1.232 41.750 40.800 -0.471 0.000 1.057 10 D HN 0.566 nan 8.370 nan 0.000 0.491 11 T N 1.171 115.880 114.554 0.258 0.000 3.088 11 T HA -0.014 4.335 4.350 -0.000 0.000 0.259 11 T C 0.557 175.464 174.700 0.344 0.000 1.122 11 T CA 0.260 62.522 62.100 0.270 0.000 1.095 11 T CB -0.093 68.920 68.868 0.242 0.000 0.930 11 T HN 0.342 nan 8.240 nan 0.000 0.508 12 Y N 2.646 123.040 120.300 0.157 0.000 2.391 12 Y HA 0.475 5.025 4.550 -0.000 0.000 0.341 12 Y C -2.858 173.087 175.900 0.076 0.000 0.965 12 Y CA -2.880 55.261 58.100 0.068 0.000 1.067 12 Y CB 2.361 40.833 38.460 0.019 0.000 1.199 12 Y HN -0.112 nan 8.280 nan 0.000 0.450 13 P HA 0.168 nan 4.420 nan 0.000 0.274 13 P C -1.443 175.804 177.300 -0.089 0.000 1.470 13 P CA -0.089 62.894 63.100 -0.195 0.000 1.001 13 P CB 0.019 31.539 31.700 -0.300 0.000 1.332 14 N N 1.657 120.439 118.700 0.138 0.000 3.083 14 N HA 0.052 4.791 4.740 -0.000 0.000 0.260 14 N C 1.589 177.121 175.510 0.037 0.000 1.163 14 N CA -0.201 52.945 53.050 0.159 0.000 1.060 14 N CB 0.235 38.831 38.487 0.183 0.000 1.345 14 N HN 0.337 nan 8.380 nan 0.000 0.515 15 T N -2.575 111.969 114.554 -0.017 0.000 2.929 15 T HA -0.164 4.185 4.350 -0.000 0.000 0.271 15 T C 1.183 175.863 174.700 -0.033 0.000 1.085 15 T CA 0.961 63.026 62.100 -0.058 0.000 1.125 15 T CB 0.006 68.827 68.868 -0.078 0.000 0.874 15 T HN 0.187 nan 8.240 nan 0.000 0.494 16 D N 2.002 122.400 120.400 -0.004 0.000 2.263 16 D HA -0.020 4.620 4.640 -0.000 0.000 0.208 16 D C 1.518 177.810 176.300 -0.013 0.000 0.971 16 D CA 0.994 54.991 54.000 -0.004 0.000 0.867 16 D CB -0.176 40.631 40.800 0.011 0.000 0.929 16 D HN 0.771 nan 8.370 nan 0.000 0.492 17 I N -4.667 115.896 120.570 -0.011 0.000 3.654 17 I HA 0.494 4.664 4.170 -0.000 0.000 0.337 17 I C 1.014 177.107 176.117 -0.041 0.000 1.568 17 I CA -0.214 61.072 61.300 -0.022 0.000 1.115 17 I CB 0.678 38.672 38.000 -0.011 0.000 1.300 17 I HN -0.051 nan 8.210 nan 0.000 0.471 18 G N 0.548 109.315 108.800 -0.056 0.000 2.217 18 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.246 18 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.246 18 G C -0.112 174.713 174.900 -0.126 0.000 0.990 18 G CA 0.127 45.178 45.100 -0.082 0.000 0.627 18 G HN 0.498 nan 8.290 nan 0.000 0.522 19 D N 2.510 122.839 120.400 -0.119 0.000 2.423 19 D HA 0.413 5.053 4.640 -0.000 0.000 0.238 19 D C -1.303 174.774 176.300 -0.372 0.000 1.142 19 D CA -0.599 53.262 54.000 -0.232 0.000 0.884 19 D CB 1.137 41.898 40.800 -0.065 0.000 1.199 19 D HN 0.277 nan 8.370 nan 0.000 0.438 20 P HA 0.047 nan 4.420 nan 0.000 0.276 20 P C -0.227 176.622 177.300 -0.751 0.000 1.252 20 P CA -0.487 62.166 63.100 -0.744 0.000 0.802 20 P CB 0.691 31.750 31.700 -1.069 0.000 1.035 21 S N 1.433 116.743 115.700 -0.651 0.000 3.864 21 S HA 0.251 4.721 4.470 -0.000 0.000 0.202 21 S C -0.868 173.613 174.600 -0.198 0.000 1.402 21 S CA -0.342 57.653 58.200 -0.342 0.000 1.072 21 S CB -2.110 61.005 63.200 -0.142 0.000 1.383 21 S HN 0.380 nan 8.310 nan 0.000 0.458 22 Y N -2.667 117.641 120.300 0.012 0.000 2.717 22 Y HA 0.491 5.041 4.550 -0.000 0.000 0.345 22 Y C -3.512 172.530 175.900 0.238 0.000 1.187 22 Y CA -2.763 55.383 58.100 0.076 0.000 1.128 22 Y CB -0.352 38.148 38.460 0.066 0.000 1.360 22 Y HN -0.041 nan 8.280 nan 0.000 0.467 23 P HA 0.200 nan 4.420 nan 0.000 0.267 23 P C -0.770 176.921 177.300 0.651 0.000 1.200 23 P CA 0.858 64.190 63.100 0.387 0.000 0.772 23 P CB 0.254 32.006 31.700 0.086 0.000 0.855 24 H N 0.971 120.368 119.070 0.545 0.000 2.981 24 H HA 0.549 5.104 4.556 -0.000 0.000 0.327 24 H C -0.895 174.655 175.328 0.370 0.000 1.342 24 H CA -1.094 55.262 56.048 0.512 0.000 1.123 24 H CB 0.554 30.551 29.762 0.392 0.000 1.851 24 H HN 0.294 nan 8.280 nan 0.000 0.531 25 I N -0.784 119.931 120.570 0.241 0.000 2.648 25 I HA 0.908 5.078 4.170 -0.000 0.000 0.304 25 I C -0.149 176.052 176.117 0.139 0.000 1.009 25 I CA -0.876 60.423 61.300 -0.001 0.000 1.114 25 I CB 2.221 40.120 38.000 -0.169 0.000 1.293 25 I HN 0.808 nan 8.210 nan 0.000 0.449 26 G N 4.756 113.615 108.800 0.098 0.000 2.692 26 G HA2 0.595 4.554 3.960 -0.000 0.000 0.291 26 G HA3 0.595 4.554 3.960 -0.000 0.000 0.291 26 G C -1.450 173.507 174.900 0.095 0.000 1.423 26 G CA -0.654 44.521 45.100 0.126 0.000 0.843 26 G HN 0.448 nan 8.290 nan 0.000 0.486 27 I N 1.649 122.257 120.570 0.064 0.000 2.330 27 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 27 I C -1.069 175.057 176.117 0.014 0.000 1.001 27 I CA -0.864 60.477 61.300 0.069 0.000 1.193 27 I CB 1.352 39.396 38.000 0.073 0.000 1.345 27 I HN 0.268 nan 8.210 nan 0.000 0.461 28 D N 7.266 127.721 120.400 0.092 0.000 2.349 28 D HA 0.394 5.033 4.640 -0.000 0.000 0.232 28 D C -0.063 176.322 176.300 0.140 0.000 1.071 28 D CA -0.198 53.863 54.000 0.102 0.000 0.832 28 D CB 2.109 43.053 40.800 0.241 0.000 1.086 28 D HN 0.133 nan 8.370 nan 0.000 0.504 29 I N 2.606 123.214 120.570 0.063 0.000 2.388 29 I HA 0.131 4.301 4.170 -0.000 0.000 0.281 29 I C 0.752 176.921 176.117 0.087 0.000 1.046 29 I CA -0.507 60.858 61.300 0.108 0.000 1.187 29 I CB 0.524 38.596 38.000 0.119 0.000 1.351 29 I HN 0.437 nan 8.210 nan 0.000 0.472 30 K N 1.726 122.237 120.400 0.185 0.000 3.130 30 K HA -0.201 4.119 4.320 -0.000 0.000 0.282 30 K C 0.202 176.772 176.600 -0.050 0.000 1.145 30 K CA 0.954 57.355 56.287 0.191 0.000 0.831 30 K CB -0.851 31.715 32.500 0.109 0.000 1.226 30 K HN 0.614 nan 8.250 nan 0.000 0.478 31 S N -0.916 114.548 115.700 -0.393 0.000 2.542 31 S HA 0.296 4.766 4.470 -0.000 0.000 0.276 31 S C 0.171 174.089 174.600 -1.137 0.000 1.148 31 S CA -0.375 57.301 58.200 -0.873 0.000 0.886 31 S CB 2.212 65.184 63.200 -0.380 0.000 1.109 31 S HN 0.078 nan 8.310 nan 0.000 0.458 32 V N 4.068 123.203 119.914 -1.298 0.000 2.970 32 V HA 0.216 4.335 4.120 -0.000 0.000 0.260 32 V C 0.958 176.925 176.094 -0.212 0.000 1.100 32 V CA 1.252 63.233 62.300 -0.532 0.000 1.122 32 V CB -0.490 31.211 31.823 -0.205 0.000 0.721 32 V HN 0.725 nan 8.190 nan 0.000 0.483 33 R N 1.639 121.991 120.500 -0.247 0.000 2.325 33 R HA 0.242 4.581 4.340 -0.000 0.000 0.323 33 R C 0.448 176.669 176.300 -0.131 0.000 1.177 33 R CA -0.068 55.947 56.100 -0.141 0.000 1.018 33 R CB 0.310 30.528 30.300 -0.136 0.000 1.070 33 R HN 0.368 nan 8.270 nan 0.000 0.495 34 S N 2.895 118.550 115.700 -0.075 0.000 2.573 34 S HA -0.041 4.428 4.470 -0.000 0.000 0.297 34 S C 1.188 175.698 174.600 -0.150 0.000 1.280 34 S CA -0.119 58.035 58.200 -0.077 0.000 1.061 34 S CB 0.647 63.850 63.200 0.005 0.000 0.812 34 S HN 0.448 nan 8.310 nan 0.000 0.500 35 K N 1.164 121.399 120.400 -0.274 0.000 2.296 35 K HA 0.126 4.446 4.320 -0.000 0.000 0.200 35 K C 0.432 176.813 176.600 -0.364 0.000 1.048 35 K CA 0.866 56.885 56.287 -0.446 0.000 0.966 35 K CB -0.089 31.788 32.500 -1.038 0.000 0.754 35 K HN 0.454 nan 8.250 nan 0.000 0.466 36 K N 0.229 120.484 120.400 -0.243 0.000 2.557 36 K HA 0.198 4.518 4.320 -0.000 0.000 0.261 36 K C -1.380 175.229 176.600 0.015 0.000 0.932 36 K CA -0.318 55.926 56.287 -0.070 0.000 0.829 36 K CB 1.605 34.105 32.500 -0.001 0.000 1.358 36 K HN 0.039 nan 8.250 nan 0.000 0.430 37 T N -0.233 114.361 114.554 0.065 0.000 2.883 37 T HA 0.940 5.290 4.350 -0.000 0.000 0.296 37 T C -1.102 173.701 174.700 0.171 0.000 1.117 37 T CA -0.800 61.383 62.100 0.139 0.000 1.006 37 T CB 1.797 70.743 68.868 0.130 0.000 1.191 37 T HN 0.656 nan 8.240 nan 0.000 0.508 38 A N 1.097 124.059 122.820 0.235 0.000 2.486 38 A HA 0.743 5.063 4.320 -0.000 0.000 0.300 38 A C -0.435 177.339 177.584 0.316 0.000 1.048 38 A CA -1.034 51.133 52.037 0.216 0.000 0.696 38 A CB 1.545 20.634 19.000 0.147 0.000 1.278 38 A HN 1.075 nan 8.150 nan 0.000 0.405 39 K N 0.836 121.354 120.400 0.197 0.000 2.436 39 K HA 0.209 4.528 4.320 -0.000 0.000 0.275 39 K C -1.137 175.622 176.600 0.265 0.000 0.999 39 K CA 0.157 56.489 56.287 0.075 0.000 0.980 39 K CB 0.446 32.667 32.500 -0.465 0.000 0.919 39 K HN 0.654 nan 8.250 nan 0.000 0.484 40 W N 5.503 126.879 121.300 0.127 0.000 2.554 40 W HA 0.317 4.977 4.660 -0.000 0.000 0.324 40 W C -1.183 175.412 176.519 0.128 0.000 1.018 40 W CA -1.117 56.306 57.345 0.131 0.000 1.243 40 W CB 0.805 30.355 29.460 0.151 0.000 1.345 40 W HN 0.506 nan 8.180 nan 0.000 0.441 41 N N 7.303 126.039 118.700 0.061 0.000 3.124 41 N HA 0.066 4.806 4.740 -0.000 0.000 0.284 41 N C 0.053 175.349 175.510 -0.357 0.000 1.209 41 N CA -0.134 52.837 53.050 -0.133 0.000 1.149 41 N CB 0.133 38.612 38.487 -0.013 0.000 1.434 41 N HN 0.562 nan 8.380 nan 0.000 0.529 42 M N -0.254 118.810 119.600 -0.893 0.000 2.248 42 M HA 0.110 4.590 4.480 -0.000 0.000 0.337 42 M C -0.207 175.798 176.300 -0.491 0.000 1.121 42 M CA 0.619 55.361 55.300 -0.929 0.000 1.155 42 M CB 0.671 32.316 32.600 -1.591 0.000 1.514 42 M HN 0.065 nan 8.290 nan 0.000 0.452 43 Q N 2.534 122.012 119.800 -0.536 0.000 2.381 43 Q HA 0.312 4.652 4.340 -0.000 0.000 0.263 43 Q C -0.917 174.907 176.000 -0.293 0.000 1.030 43 Q CA -0.711 54.757 55.803 -0.559 0.000 0.772 43 Q CB 1.024 29.191 28.738 -0.952 0.000 1.232 43 Q HN 0.770 nan 8.270 nan 0.000 0.476 44 N N 1.341 119.922 118.700 -0.199 0.000 2.414 44 N HA -0.046 4.694 4.740 -0.000 0.000 0.268 44 N C 0.836 176.307 175.510 -0.064 0.000 1.286 44 N CA 1.868 54.859 53.050 -0.098 0.000 0.896 44 N CB 0.542 38.963 38.487 -0.109 0.000 1.093 44 N HN 0.936 nan 8.380 nan 0.000 0.480 45 G N 2.347 111.151 108.800 0.005 0.000 2.176 45 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.253 45 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.253 45 G C -0.138 174.774 174.900 0.020 0.000 0.979 45 G CA 0.101 45.211 45.100 0.017 0.000 0.641 45 G HN 0.580 nan 8.290 nan 0.000 0.530 46 K N 0.359 120.766 120.400 0.012 0.000 2.156 46 K HA 0.670 4.990 4.320 -0.000 0.000 0.254 46 K C 0.272 176.977 176.600 0.175 0.000 0.950 46 K CA -0.818 55.489 56.287 0.034 0.000 0.849 46 K CB 2.279 34.708 32.500 -0.119 0.000 1.100 46 K HN 0.100 nan 8.250 nan 0.000 0.434 47 V N 1.845 121.828 119.914 0.114 0.000 2.488 47 V HA 0.343 4.463 4.120 -0.000 0.000 0.277 47 V C 0.877 176.913 176.094 -0.098 0.000 1.046 47 V CA -0.190 62.109 62.300 -0.003 0.000 0.986 47 V CB 0.897 32.714 31.823 -0.010 0.000 0.989 47 V HN 0.871 nan 8.190 nan 0.000 0.475 48 G N 3.353 111.730 108.800 -0.706 0.000 2.644 48 G HA2 0.725 4.684 3.960 -0.000 0.000 0.307 48 G HA3 0.725 4.684 3.960 -0.000 0.000 0.307 48 G C -0.782 173.480 174.900 -1.064 0.000 1.250 48 G CA -0.497 43.913 45.100 -1.151 0.000 0.996 48 G HN 0.579 nan 8.290 nan 0.000 0.489 49 T N -0.336 113.888 114.554 -0.550 0.000 2.893 49 T HA 0.698 5.048 4.350 -0.000 0.000 0.293 49 T C -0.407 174.204 174.700 -0.148 0.000 1.027 49 T CA -0.156 61.796 62.100 -0.248 0.000 0.988 49 T CB 1.790 70.569 68.868 -0.148 0.000 1.043 49 T HN 0.997 nan 8.240 nan 0.000 0.461 50 A N 2.165 124.787 122.820 -0.331 0.000 2.355 50 A HA 0.730 5.050 4.320 -0.000 0.000 0.317 50 A C -1.091 176.349 177.584 -0.241 0.000 1.094 50 A CA -0.635 51.131 52.037 -0.451 0.000 0.764 50 A CB 1.026 19.367 19.000 -1.099 0.000 1.230 50 A HN 0.921 nan 8.150 nan 0.000 0.448 51 H N 2.565 121.518 119.070 -0.195 0.000 2.744 51 H HA 0.622 5.178 4.556 -0.000 0.000 0.339 51 H C -1.782 173.513 175.328 -0.054 0.000 1.004 51 H CA -0.350 55.638 56.048 -0.099 0.000 1.257 51 H CB 1.063 30.780 29.762 -0.076 0.000 1.552 51 H HN 0.579 nan 8.280 nan 0.000 0.522 52 I N 7.184 127.556 120.570 -0.329 0.000 2.465 52 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 52 I C -0.166 175.809 176.117 -0.236 0.000 1.014 52 I CA -0.766 60.444 61.300 -0.150 0.000 1.093 52 I CB 2.021 40.019 38.000 -0.004 0.000 1.267 52 I HN 0.440 nan 8.210 nan 0.000 0.431 53 I N 3.129 123.608 120.570 -0.150 0.000 2.865 53 I HA 0.695 4.864 4.170 -0.000 0.000 0.302 53 I C -1.751 174.217 176.117 -0.249 0.000 1.140 53 I CA -1.009 60.148 61.300 -0.238 0.000 1.021 53 I CB 2.547 40.445 38.000 -0.169 0.000 1.233 53 I HN 0.621 nan 8.210 nan 0.000 0.427 54 Y N 3.712 123.614 120.300 -0.664 0.000 2.521 54 Y HA 0.525 5.075 4.550 -0.000 0.000 0.328 54 Y C -1.983 173.627 175.900 -0.482 0.000 1.151 54 Y CA -0.635 57.099 58.100 -0.610 0.000 1.054 54 Y CB 1.812 39.728 38.460 -0.907 0.000 1.338 54 Y HN 0.974 nan 8.280 nan 0.000 0.453 55 N N 0.315 118.465 118.700 -0.917 0.000 2.329 55 N HA 0.339 5.079 4.740 -0.000 0.000 0.282 55 N C -0.603 174.458 175.510 -0.748 0.000 1.198 55 N CA -0.266 52.431 53.050 -0.589 0.000 0.790 55 N CB 1.801 40.087 38.487 -0.336 0.000 1.579 55 N HN 0.447 nan 8.380 nan 0.000 0.475 56 S N -0.423 115.073 115.700 -0.340 0.000 2.607 56 S HA -0.006 4.464 4.470 -0.000 0.000 0.224 56 S C 1.064 175.555 174.600 -0.181 0.000 0.969 56 S CA 0.418 58.498 58.200 -0.200 0.000 0.927 56 S CB -0.487 62.705 63.200 -0.013 0.000 0.772 56 S HN 0.375 nan 8.310 nan 0.000 0.533 57 V N 2.139 121.929 119.914 -0.207 0.000 2.331 57 V HA -0.025 4.094 4.120 -0.000 0.000 0.242 57 V C 2.083 178.078 176.094 -0.165 0.000 1.034 57 V CA 1.693 63.902 62.300 -0.152 0.000 1.027 57 V CB -0.476 31.266 31.823 -0.135 0.000 0.667 57 V HN 0.444 nan 8.190 nan 0.000 0.457 58 D N -0.642 119.628 120.400 -0.218 0.000 2.305 58 D HA 0.015 4.655 4.640 -0.000 0.000 0.206 58 D C 0.648 176.817 176.300 -0.220 0.000 0.974 58 D CA 0.147 54.032 54.000 -0.192 0.000 0.871 58 D CB -0.053 40.639 40.800 -0.179 0.000 0.947 58 D HN 0.282 nan 8.370 nan 0.000 0.516 59 K N 0.713 120.895 120.400 -0.364 0.000 3.156 59 K HA -0.236 4.083 4.320 -0.000 0.000 0.266 59 K C 0.096 176.627 176.600 -0.114 0.000 0.966 59 K CA 0.338 56.441 56.287 -0.306 0.000 0.719 59 K CB -1.505 30.945 32.500 -0.084 0.000 1.333 59 K HN 0.305 nan 8.250 nan 0.000 0.468 60 R N 1.161 121.545 120.500 -0.193 0.000 2.451 60 R HA 0.297 4.637 4.340 -0.000 0.000 0.307 60 R C -0.912 175.472 176.300 0.139 0.000 0.965 60 R CA -0.866 55.232 56.100 -0.003 0.000 0.865 60 R CB 0.835 31.101 30.300 -0.055 0.000 1.174 60 R HN 0.120 nan 8.270 nan 0.000 0.455 61 L N 3.486 124.890 121.223 0.302 0.000 2.278 61 L HA 0.402 4.742 4.340 -0.000 0.000 0.287 61 L C -1.113 175.877 176.870 0.201 0.000 1.072 61 L CA 0.607 55.638 54.840 0.319 0.000 0.819 61 L CB 1.382 43.640 42.059 0.331 0.000 1.176 61 L HN 0.556 nan 8.230 nan 0.000 0.435 62 S N 3.491 119.270 115.700 0.132 0.000 2.566 62 S HA 0.970 5.440 4.470 -0.000 0.000 0.298 62 S C -0.797 173.858 174.600 0.091 0.000 1.083 62 S CA -0.385 57.877 58.200 0.102 0.000 0.978 62 S CB 1.866 65.103 63.200 0.062 0.000 1.073 62 S HN 0.920 nan 8.310 nan 0.000 0.491 63 A N 1.418 124.289 122.820 0.083 0.000 2.515 63 A HA 0.818 5.138 4.320 -0.000 0.000 0.298 63 A C -1.554 176.054 177.584 0.040 0.000 1.059 63 A CA -0.629 51.443 52.037 0.060 0.000 0.698 63 A CB 1.350 20.385 19.000 0.058 0.000 1.289 63 A HN 0.613 nan 8.150 nan 0.000 0.404 64 V N 1.796 121.730 119.914 0.034 0.000 2.525 64 V HA 0.567 4.687 4.120 -0.000 0.000 0.299 64 V C -0.723 175.338 176.094 -0.055 0.000 1.034 64 V CA -0.518 61.787 62.300 0.008 0.000 0.863 64 V CB 1.572 33.415 31.823 0.033 0.000 0.999 64 V HN 0.735 nan 8.190 nan 0.000 0.423 65 V N 4.200 124.052 119.914 -0.104 0.000 2.540 65 V HA 0.894 5.013 4.120 -0.000 0.000 0.302 65 V C -0.058 176.002 176.094 -0.057 0.000 1.035 65 V CA -0.179 62.018 62.300 -0.171 0.000 0.873 65 V CB 1.921 33.473 31.823 -0.451 0.000 0.992 65 V HN 1.077 nan 8.190 nan 0.000 0.428 66 S N 3.761 119.414 115.700 -0.078 0.000 2.643 66 S HA 0.813 5.283 4.470 -0.000 0.000 0.270 66 S C -1.762 172.714 174.600 -0.207 0.000 1.166 66 S CA -0.833 57.356 58.200 -0.018 0.000 0.815 66 S CB 1.713 64.930 63.200 0.027 0.000 1.139 66 S HN 0.381 nan 8.310 nan 0.000 0.472 67 Y N 0.130 120.490 120.300 0.100 0.000 2.499 67 Y HA 0.624 5.173 4.550 -0.000 0.000 0.347 67 Y C -2.620 173.291 175.900 0.018 0.000 0.987 67 Y CA -2.118 56.007 58.100 0.042 0.000 1.044 67 Y CB 1.495 39.990 38.460 0.057 0.000 1.245 67 Y HN 0.473 nan 8.280 nan 0.000 0.461 68 P HA -0.001 nan 4.420 nan 0.000 0.264 68 P C -0.345 177.004 177.300 0.082 0.000 1.183 68 P CA 0.683 63.831 63.100 0.081 0.000 0.763 68 P CB 0.316 32.050 31.700 0.057 0.000 0.807 69 N N -0.996 117.737 118.700 0.055 0.000 2.741 69 N HA -0.190 4.549 4.740 -0.000 0.000 0.251 69 N C -0.252 175.289 175.510 0.052 0.000 1.112 69 N CA 1.488 54.563 53.050 0.042 0.000 0.750 69 N CB -1.465 37.039 38.487 0.029 0.000 1.119 69 N HN 0.562 nan 8.380 nan 0.000 0.561 70 A N -0.460 122.409 122.820 0.081 0.000 2.469 70 A HA 0.607 4.927 4.320 -0.000 0.000 0.299 70 A C -0.757 176.883 177.584 0.094 0.000 1.098 70 A CA -0.640 51.453 52.037 0.093 0.000 0.737 70 A CB 1.374 20.462 19.000 0.148 0.000 1.312 70 A HN -0.006 nan 8.150 nan 0.000 0.414 71 D N 1.828 122.280 120.400 0.086 0.000 2.389 71 D HA 0.394 5.034 4.640 -0.000 0.000 0.247 71 D C 0.861 177.229 176.300 0.114 0.000 1.128 71 D CA 0.585 54.631 54.000 0.078 0.000 0.884 71 D CB 1.199 42.035 40.800 0.059 0.000 1.194 71 D HN 0.589 nan 8.370 nan 0.000 0.441 72 S N 0.530 116.284 115.700 0.091 0.000 2.645 72 S HA 0.691 5.161 4.470 -0.000 0.000 0.266 72 S C -0.160 174.506 174.600 0.110 0.000 1.258 72 S CA -0.951 57.309 58.200 0.100 0.000 0.990 72 S CB 1.502 64.730 63.200 0.047 0.000 0.967 72 S HN 0.462 nan 8.310 nan 0.000 0.556 73 A N 0.558 123.447 122.820 0.115 0.000 2.330 73 A HA 0.745 5.065 4.320 -0.000 0.000 0.327 73 A C -0.098 177.516 177.584 0.049 0.000 1.155 73 A CA -0.686 51.417 52.037 0.111 0.000 0.803 73 A CB 1.486 20.592 19.000 0.177 0.000 1.208 73 A HN 0.883 nan 8.150 nan 0.000 0.477 74 T N 0.761 115.349 114.554 0.056 0.000 2.893 74 T HA 0.604 4.954 4.350 -0.000 0.000 0.293 74 T C -1.651 173.087 174.700 0.063 0.000 1.027 74 T CA -0.363 61.765 62.100 0.047 0.000 0.988 74 T CB 1.212 70.106 68.868 0.044 0.000 1.043 74 T HN 1.429 nan 8.240 nan 0.000 0.461 75 V N 3.552 123.507 119.914 0.068 0.000 2.808 75 V HA 0.841 4.961 4.120 -0.000 0.000 0.308 75 V C -1.124 175.035 176.094 0.107 0.000 1.099 75 V CA -0.257 62.097 62.300 0.091 0.000 0.920 75 V CB 2.483 34.363 31.823 0.096 0.000 1.014 75 V HN 0.995 nan 8.190 nan 0.000 0.425 76 S N 4.952 120.729 115.700 0.128 0.000 2.549 76 S HA 0.802 5.272 4.470 -0.000 0.000 0.280 76 S C -1.966 172.778 174.600 0.240 0.000 1.109 76 S CA -0.452 57.839 58.200 0.152 0.000 0.905 76 S CB 1.864 65.123 63.200 0.099 0.000 1.081 76 S HN 0.856 nan 8.310 nan 0.000 0.477 77 Y N 1.419 121.765 120.300 0.078 0.000 2.401 77 Y HA 0.339 4.889 4.550 -0.000 0.000 0.330 77 Y C -1.684 174.268 175.900 0.087 0.000 1.071 77 Y CA -1.022 57.124 58.100 0.076 0.000 1.049 77 Y CB 1.139 39.650 38.460 0.084 0.000 1.239 77 Y HN 0.544 nan 8.280 nan 0.000 0.437 78 D N 4.875 125.011 120.400 -0.441 0.000 2.343 78 D HA 0.412 5.052 4.640 -0.000 0.000 0.255 78 D C -0.988 174.983 176.300 -0.547 0.000 1.187 78 D CA 0.573 54.359 54.000 -0.357 0.000 0.875 78 D CB 1.779 42.420 40.800 -0.265 0.000 1.136 78 D HN 0.367 nan 8.370 nan 0.000 0.469 79 V N 2.504 122.316 119.914 -0.170 0.000 2.852 79 V HA 0.136 4.256 4.120 -0.000 0.000 0.300 79 V C -1.672 174.474 176.094 0.087 0.000 1.205 79 V CA -0.874 61.386 62.300 -0.066 0.000 0.940 79 V CB 2.502 34.370 31.823 0.076 0.000 1.047 79 V HN 0.345 nan 8.190 nan 0.000 0.429 80 D N 5.543 125.959 120.400 0.025 0.000 2.441 80 D HA 0.283 4.923 4.640 -0.000 0.000 0.221 80 D C 1.229 177.507 176.300 -0.036 0.000 1.156 80 D CA -0.088 53.928 54.000 0.027 0.000 0.896 80 D CB 1.112 41.883 40.800 -0.048 0.000 1.028 80 D HN 0.614 nan 8.370 nan 0.000 0.509 81 L N 2.421 123.635 121.223 -0.014 0.000 2.349 81 L HA -0.158 4.182 4.340 -0.000 0.000 0.220 81 L C 1.298 177.955 176.870 -0.354 0.000 1.130 81 L CA 0.640 55.399 54.840 -0.136 0.000 0.791 81 L CB -0.095 41.842 42.059 -0.203 0.000 0.918 81 L HN 0.283 nan 8.230 nan 0.000 0.444 82 D N 0.227 120.277 120.400 -0.583 0.000 2.178 82 D HA -0.161 4.478 4.640 -0.000 0.000 0.201 82 D C 1.515 177.300 176.300 -0.859 0.000 0.980 82 D CA 1.204 54.377 54.000 -1.378 0.000 0.842 82 D CB -0.287 39.876 40.800 -1.061 0.000 0.948 82 D HN 0.481 nan 8.370 nan 0.000 0.472 83 N N -0.613 117.848 118.700 -0.397 0.000 2.336 83 N HA 0.035 4.775 4.740 -0.000 0.000 0.189 83 N C 1.011 176.470 175.510 -0.084 0.000 1.113 83 N CA -0.172 52.762 53.050 -0.193 0.000 0.858 83 N CB 1.091 39.507 38.487 -0.118 0.000 0.970 83 N HN -0.009 nan 8.380 nan 0.000 0.471 84 V N 0.259 120.125 119.914 -0.080 0.000 2.854 84 V HA 0.191 4.311 4.120 -0.000 0.000 0.236 84 V C 0.561 176.703 176.094 0.080 0.000 1.157 84 V CA 0.443 62.752 62.300 0.016 0.000 1.187 84 V CB 0.273 32.115 31.823 0.032 0.000 0.949 84 V HN 0.067 nan 8.190 nan 0.000 0.488 85 L N 2.159 123.451 121.223 0.116 0.000 2.375 85 L HA 0.455 4.794 4.340 -0.000 0.000 0.268 85 L C -2.266 174.880 176.870 0.460 0.000 1.058 85 L CA -1.786 53.197 54.840 0.238 0.000 0.803 85 L CB 1.087 43.288 42.059 0.236 0.000 1.212 85 L HN 0.114 nan 8.230 nan 0.000 0.451 86 P HA 0.094 nan 4.420 nan 0.000 0.274 86 P C -0.111 177.350 177.300 0.268 0.000 1.256 86 P CA -0.349 62.959 63.100 0.346 0.000 0.795 86 P CB 0.947 32.766 31.700 0.197 0.000 1.038 87 E N -0.047 120.077 120.200 -0.125 0.000 2.085 87 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 87 E C -0.113 176.216 176.600 -0.452 0.000 0.994 87 E CA 1.476 57.407 56.400 -0.782 0.000 0.801 87 E CB -0.044 29.209 29.700 -0.745 0.000 0.743 87 E HN 0.478 nan 8.360 nan 0.000 0.453 88 W N 0.476 121.676 121.300 -0.166 0.000 2.520 88 W HA 0.341 5.001 4.660 -0.000 0.000 0.323 88 W C -0.121 176.380 176.519 -0.031 0.000 1.062 88 W CA -0.668 56.612 57.345 -0.109 0.000 1.215 88 W CB 1.228 30.587 29.460 -0.170 0.000 1.340 88 W HN -0.223 nan 8.180 nan 0.000 0.516 89 V N 0.252 120.285 119.914 0.197 0.000 3.165 89 V HA 0.696 4.816 4.120 -0.000 0.000 0.309 89 V C -0.828 175.316 176.094 0.084 0.000 1.267 89 V CA -1.791 60.574 62.300 0.108 0.000 1.067 89 V CB 2.173 34.022 31.823 0.043 0.000 1.082 89 V HN 0.549 nan 8.190 nan 0.000 0.451 90 R N -0.112 120.386 120.500 -0.003 0.000 2.807 90 R HA 0.853 5.192 4.340 -0.000 0.000 0.276 90 R C -1.210 174.965 176.300 -0.209 0.000 0.979 90 R CA -0.525 55.548 56.100 -0.046 0.000 0.928 90 R CB 2.331 32.602 30.300 -0.048 0.000 1.191 90 R HN 1.026 nan 8.270 nan 0.000 0.471 91 V N -1.161 118.603 119.914 -0.250 0.000 2.815 91 V HA 1.027 5.146 4.120 -0.000 0.000 0.314 91 V C -0.027 175.837 176.094 -0.383 0.000 1.064 91 V CA -0.412 61.597 62.300 -0.484 0.000 0.952 91 V CB 1.715 33.219 31.823 -0.532 0.000 1.020 91 V HN 0.924 nan 8.190 nan 0.000 0.439 92 G N 1.664 109.922 108.800 -0.903 0.000 2.548 92 G HA2 0.614 4.573 3.960 -0.000 0.000 0.301 92 G HA3 0.614 4.573 3.960 -0.000 0.000 0.301 92 G C -1.982 172.359 174.900 -0.932 0.000 1.349 92 G CA -0.987 43.658 45.100 -0.758 0.000 0.792 92 G HN 0.887 nan 8.290 nan 0.000 0.481 93 L N 0.443 121.274 121.223 -0.655 0.000 2.362 93 L HA 0.789 5.129 4.340 -0.000 0.000 0.271 93 L C -0.016 176.791 176.870 -0.106 0.000 1.002 93 L CA -0.858 53.684 54.840 -0.497 0.000 0.818 93 L CB 2.177 43.702 42.059 -0.890 0.000 1.298 93 L HN 0.575 nan 8.230 nan 0.000 0.420 94 S N 1.294 116.946 115.700 -0.081 0.000 2.599 94 S HA 0.966 5.436 4.470 -0.000 0.000 0.287 94 S C -1.279 173.225 174.600 -0.159 0.000 1.105 94 S CA -0.179 57.942 58.200 -0.131 0.000 0.899 94 S CB 2.078 65.105 63.200 -0.288 0.000 1.100 94 S HN 0.815 nan 8.310 nan 0.000 0.482 95 A N 1.527 124.264 122.820 -0.139 0.000 2.601 95 A HA 0.882 5.201 4.320 -0.000 0.000 0.291 95 A C -0.804 176.734 177.584 -0.076 0.000 1.075 95 A CA -0.278 51.702 52.037 -0.096 0.000 0.671 95 A CB 1.153 20.103 19.000 -0.083 0.000 1.277 95 A HN 1.726 nan 8.150 nan 0.000 0.417 96 S N -0.697 114.979 115.700 -0.040 0.000 2.615 96 S HA 0.919 5.389 4.470 -0.000 0.000 0.269 96 S C -0.490 174.108 174.600 -0.002 0.000 1.161 96 S CA 0.120 58.300 58.200 -0.032 0.000 0.817 96 S CB 1.407 64.582 63.200 -0.042 0.000 1.131 96 S HN 2.274 nan 8.310 nan 0.000 0.467 97 T N -2.113 112.436 114.554 -0.007 0.000 2.865 97 T HA 0.929 5.279 4.350 -0.000 0.000 0.294 97 T C 0.349 175.037 174.700 -0.021 0.000 1.119 97 T CA -0.204 61.900 62.100 0.007 0.000 1.007 97 T CB 1.245 70.122 68.868 0.015 0.000 1.225 97 T HN 1.439 nan 8.240 nan 0.000 0.515 98 G N -0.207 108.572 108.800 -0.034 0.000 3.418 98 G HA2 0.425 4.385 3.960 -0.000 0.000 0.179 98 G HA3 0.425 4.385 3.960 -0.000 0.000 0.179 98 G C 0.540 175.376 174.900 -0.107 0.000 1.212 98 G CA -0.611 44.445 45.100 -0.074 0.000 0.935 98 G HN 0.691 nan 8.290 nan 0.000 0.716 99 L N -0.321 120.795 121.223 -0.179 0.000 2.141 99 L HA 0.203 4.543 4.340 -0.000 0.000 0.209 99 L C 0.629 177.271 176.870 -0.381 0.000 1.094 99 L CA 0.803 55.469 54.840 -0.290 0.000 0.763 99 L CB -0.241 41.594 42.059 -0.373 0.000 0.908 99 L HN 0.213 nan 8.230 nan 0.000 0.437 100 Y N -0.062 120.164 120.300 -0.124 0.000 2.496 100 Y HA 0.390 4.940 4.550 -0.000 0.000 0.331 100 Y C 0.252 176.137 175.900 -0.024 0.000 1.140 100 Y CA -0.896 57.173 58.100 -0.052 0.000 1.166 100 Y CB 1.472 39.909 38.460 -0.038 0.000 1.249 100 Y HN -0.097 nan 8.280 nan 0.000 0.479 101 K N 0.332 120.854 120.400 0.203 0.000 2.399 101 K HA 0.794 5.114 4.320 -0.000 0.000 0.260 101 K C -1.734 174.940 176.600 0.124 0.000 1.049 101 K CA -1.030 55.328 56.287 0.119 0.000 0.890 101 K CB 3.117 35.658 32.500 0.069 0.000 1.430 101 K HN 0.734 nan 8.250 nan 0.000 0.459 102 E N -0.437 119.819 120.200 0.093 0.000 2.403 102 E HA 0.153 4.503 4.350 -0.000 0.000 0.280 102 E C -1.405 175.242 176.600 0.079 0.000 1.101 102 E CA -1.056 55.400 56.400 0.093 0.000 0.856 102 E CB 1.188 30.956 29.700 0.114 0.000 1.303 102 E HN 0.720 nan 8.360 nan 0.000 0.441 103 T N -0.613 113.992 114.554 0.084 0.000 2.910 103 T HA 0.424 4.774 4.350 -0.000 0.000 0.293 103 T C -0.129 174.630 174.700 0.098 0.000 1.015 103 T CA -0.641 61.505 62.100 0.076 0.000 1.094 103 T CB 0.286 69.201 68.868 0.079 0.000 0.968 103 T HN 0.519 nan 8.240 nan 0.000 0.521 104 N N 1.028 119.771 118.700 0.071 0.000 2.757 104 N HA 0.249 4.989 4.740 -0.000 0.000 0.296 104 N C -1.056 174.485 175.510 0.053 0.000 1.874 104 N CA -0.516 52.579 53.050 0.075 0.000 0.885 104 N CB 0.935 39.434 38.487 0.021 0.000 1.242 104 N HN 0.601 nan 8.380 nan 0.000 0.488 105 T N 1.246 115.862 114.554 0.103 0.000 2.794 105 T HA 0.272 4.622 4.350 -0.000 0.000 0.296 105 T C 0.245 175.020 174.700 0.125 0.000 0.949 105 T CA -0.100 62.047 62.100 0.078 0.000 1.101 105 T CB 0.972 69.898 68.868 0.097 0.000 0.905 105 T HN 0.098 nan 8.240 nan 0.000 0.516 106 I N 4.684 125.265 120.570 0.018 0.000 2.339 106 I HA 0.213 4.383 4.170 -0.000 0.000 0.290 106 I C 0.449 176.654 176.117 0.146 0.000 0.994 106 I CA -0.657 60.688 61.300 0.074 0.000 1.191 106 I CB 1.315 39.225 38.000 -0.149 0.000 1.343 106 I HN 0.542 nan 8.210 nan 0.000 0.458 107 L N 4.610 126.017 121.223 0.306 0.000 2.416 107 L HA 0.128 4.467 4.340 -0.000 0.000 0.216 107 L C 0.793 177.979 176.870 0.527 0.000 1.098 107 L CA 0.595 55.650 54.840 0.359 0.000 0.840 107 L CB -0.324 41.879 42.059 0.240 0.000 0.981 107 L HN 0.777 nan 8.230 nan 0.000 0.462 108 S N -2.880 113.176 115.700 0.593 0.000 2.552 108 S HA 0.550 5.019 4.470 -0.000 0.000 0.272 108 S C -2.090 172.984 174.600 0.790 0.000 1.150 108 S CA -0.795 57.780 58.200 0.625 0.000 0.849 108 S CB 1.558 64.990 63.200 0.386 0.000 1.113 108 S HN 0.095 nan 8.310 nan 0.000 0.458 109 W N 2.445 124.085 121.300 0.567 0.000 3.615 109 W HA 0.674 5.334 4.660 -0.000 0.000 0.319 109 W C -1.353 175.473 176.519 0.512 0.000 1.172 109 W CA -0.138 57.556 57.345 0.583 0.000 1.240 109 W CB 1.467 31.331 29.460 0.674 0.000 1.313 109 W HN 1.333 nan 8.180 nan 0.000 0.487 110 S N 4.640 120.497 115.700 0.263 0.000 2.599 110 S HA 0.904 5.374 4.470 -0.000 0.000 0.287 110 S C -1.640 172.705 174.600 -0.425 0.000 1.105 110 S CA -0.634 57.444 58.200 -0.204 0.000 0.899 110 S CB 2.769 65.955 63.200 -0.024 0.000 1.100 110 S HN 0.725 nan 8.310 nan 0.000 0.482 111 F N 0.405 119.680 119.950 -1.124 0.000 2.628 111 F HA 0.671 5.197 4.527 -0.000 0.000 0.309 111 F C -1.416 173.999 175.800 -0.642 0.000 1.108 111 F CA 0.015 57.459 58.000 -0.928 0.000 0.971 111 F CB 2.075 40.241 39.000 -1.389 0.000 1.279 111 F HN 0.777 nan 8.300 nan 0.000 0.441 112 T N 3.334 117.250 114.554 -1.063 0.000 2.971 112 T HA 0.609 4.959 4.350 -0.000 0.000 0.304 112 T C -1.353 172.851 174.700 -0.827 0.000 1.038 112 T CA -0.818 60.892 62.100 -0.651 0.000 1.007 112 T CB 1.512 70.215 68.868 -0.275 0.000 1.055 112 T HN 0.685 nan 8.240 nan 0.000 0.451 113 S N 2.799 118.203 115.700 -0.493 0.000 2.536 113 S HA 0.815 5.285 4.470 -0.000 0.000 0.287 113 S C -1.260 173.300 174.600 -0.067 0.000 1.101 113 S CA -1.097 56.976 58.200 -0.213 0.000 0.950 113 S CB 1.970 65.166 63.200 -0.006 0.000 1.056 113 S HN 0.596 nan 8.310 nan 0.000 0.481 114 K N 0.994 121.379 120.400 -0.025 0.000 2.469 114 K HA 0.677 4.997 4.320 -0.000 0.000 0.254 114 K C -1.988 174.601 176.600 -0.019 0.000 0.939 114 K CA -0.846 55.425 56.287 -0.027 0.000 0.812 114 K CB 2.224 34.695 32.500 -0.049 0.000 1.301 114 K HN 0.499 nan 8.250 nan 0.000 0.433 115 L N 2.286 123.488 121.223 -0.035 0.000 2.482 115 L HA 0.350 4.690 4.340 -0.000 0.000 0.269 115 L C -1.329 175.514 176.870 -0.045 0.000 0.967 115 L CA -0.326 54.476 54.840 -0.063 0.000 0.851 115 L CB 1.585 43.555 42.059 -0.147 0.000 1.242 115 L HN 0.536 nan 8.230 nan 0.000 0.404 116 K N 2.997 123.372 120.400 -0.041 0.000 2.240 116 K HA 0.498 4.817 4.320 -0.000 0.000 0.271 116 K C -0.207 176.389 176.600 -0.007 0.000 1.018 116 K CA -0.316 55.954 56.287 -0.029 0.000 0.874 116 K CB 1.340 33.803 32.500 -0.061 0.000 1.098 116 K HN 0.624 nan 8.250 nan 0.000 0.458 117 S N 2.727 118.448 115.700 0.034 0.000 2.560 117 S HA -0.034 4.435 4.470 -0.000 0.000 0.284 117 S C 0.894 175.584 174.600 0.150 0.000 1.327 117 S CA -0.099 58.143 58.200 0.071 0.000 1.055 117 S CB 0.567 63.813 63.200 0.076 0.000 0.868 117 S HN 0.832 nan 8.310 nan 0.000 0.506 118 N N 2.315 121.094 118.700 0.133 0.000 2.416 118 N HA -0.046 4.693 4.740 -0.000 0.000 0.177 118 N C 1.761 177.373 175.510 0.170 0.000 1.036 118 N CA 1.281 54.446 53.050 0.191 0.000 0.901 118 N CB -0.014 38.539 38.487 0.110 0.000 0.976 118 N HN 0.619 nan 8.380 nan 0.000 0.444 119 S N -2.188 113.568 115.700 0.093 0.000 2.421 119 S HA -0.024 4.446 4.470 -0.000 0.000 0.224 119 S C 1.735 176.315 174.600 -0.033 0.000 1.035 119 S CA 1.225 59.436 58.200 0.019 0.000 0.953 119 S CB -0.467 62.748 63.200 0.026 0.000 0.810 119 S HN 0.397 nan 8.310 nan 0.000 0.497 120 T N -2.889 111.676 114.554 0.019 0.000 2.975 120 T HA 0.310 4.660 4.350 -0.000 0.000 0.257 120 T C 0.403 175.149 174.700 0.077 0.000 1.003 120 T CA 0.294 62.394 62.100 -0.001 0.000 0.932 120 T CB -0.782 68.102 68.868 0.027 0.000 1.087 120 T HN 0.601 nan 8.240 nan 0.000 0.512 121 H N 1.218 120.291 119.070 0.004 0.000 2.958 121 H HA -0.106 4.450 4.556 -0.000 0.000 0.274 121 H C -0.371 174.956 175.328 -0.001 0.000 1.184 121 H CA 0.583 56.631 56.048 -0.001 0.000 1.143 121 H CB -0.924 28.837 29.762 -0.003 0.000 1.297 121 H HN 0.558 nan 8.280 nan 0.000 0.356 122 E N 0.629 120.898 120.200 0.116 0.000 2.243 122 E HA 0.423 4.773 4.350 -0.000 0.000 0.260 122 E C 0.259 176.884 176.600 0.042 0.000 0.985 122 E CA -0.499 55.940 56.400 0.064 0.000 0.858 122 E CB 1.808 31.538 29.700 0.051 0.000 1.210 122 E HN 0.060 nan 8.360 nan 0.000 0.411 123 T N 1.404 115.974 114.554 0.027 0.000 2.856 123 T HA 0.417 4.767 4.350 -0.000 0.000 0.283 123 T C -0.503 174.212 174.700 0.024 0.000 1.008 123 T CA -0.815 61.293 62.100 0.014 0.000 0.997 123 T CB 0.843 69.708 68.868 -0.004 0.000 0.992 123 T HN 0.197 nan 8.240 nan 0.000 0.454 124 N N 1.156 119.871 118.700 0.024 0.000 2.372 124 N HA 0.776 5.515 4.740 -0.000 0.000 0.291 124 N C -1.030 174.501 175.510 0.036 0.000 1.024 124 N CA -0.459 52.620 53.050 0.048 0.000 0.873 124 N CB 1.766 40.296 38.487 0.071 0.000 1.206 124 N HN 0.862 nan 8.380 nan 0.000 0.486 125 A N 1.125 123.975 122.820 0.050 0.000 2.556 125 A HA 0.792 5.112 4.320 -0.000 0.000 0.294 125 A C -1.838 175.790 177.584 0.074 0.000 1.091 125 A CA -0.503 51.556 52.037 0.037 0.000 0.704 125 A CB 1.235 20.237 19.000 0.003 0.000 1.300 125 A HN 0.535 nan 8.150 nan 0.000 0.406 126 L N 1.041 122.305 121.223 0.069 0.000 2.431 126 L HA 0.839 5.179 4.340 -0.000 0.000 0.266 126 L C -1.170 175.726 176.870 0.043 0.000 0.978 126 L CA -0.074 54.833 54.840 0.111 0.000 0.822 126 L CB 2.081 44.264 42.059 0.208 0.000 1.310 126 L HN 0.989 nan 8.230 nan 0.000 0.409 127 H N 4.061 123.083 119.070 -0.080 0.000 2.947 127 H HA 0.712 5.268 4.556 -0.000 0.000 0.354 127 H C -1.891 173.325 175.328 -0.187 0.000 1.085 127 H CA -0.631 55.285 56.048 -0.219 0.000 1.253 127 H CB 1.377 31.025 29.762 -0.190 0.000 1.757 127 H HN 0.531 nan 8.280 nan 0.000 0.523 128 F N 3.164 122.444 119.950 -1.117 0.000 2.588 128 F HA 0.624 5.151 4.527 -0.000 0.000 0.310 128 F C -1.662 173.466 175.800 -1.120 0.000 1.082 128 F CA -1.405 55.942 58.000 -1.088 0.000 0.929 128 F CB 1.764 40.082 39.000 -1.136 0.000 1.254 128 F HN 0.603 nan 8.300 nan 0.000 0.455 129 M N 4.043 123.270 119.600 -0.621 0.000 2.224 129 M HA 0.604 5.084 4.480 -0.000 0.000 0.281 129 M C -2.539 173.524 176.300 -0.394 0.000 1.025 129 M CA -0.306 54.780 55.300 -0.356 0.000 0.954 129 M CB 1.635 34.144 32.600 -0.151 0.000 1.639 129 M HN 0.685 nan 8.290 nan 0.000 0.461 130 F N 4.241 124.195 119.950 0.006 0.000 2.375 130 F HA 0.450 4.977 4.527 -0.000 0.000 0.361 130 F C 0.798 176.506 175.800 -0.154 0.000 1.117 130 F CA -0.568 57.322 58.000 -0.182 0.000 1.037 130 F CB 1.071 39.837 39.000 -0.392 0.000 1.192 130 F HN 0.633 nan 8.300 nan 0.000 0.452 131 N N 1.484 120.186 118.700 0.005 0.000 2.294 131 N HA 0.065 4.805 4.740 -0.000 0.000 0.186 131 N C -0.242 175.283 175.510 0.025 0.000 1.107 131 N CA 0.361 53.449 53.050 0.063 0.000 0.884 131 N CB 0.718 39.247 38.487 0.071 0.000 1.030 131 N HN 0.615 nan 8.380 nan 0.000 0.482 132 Q N 0.013 119.746 119.800 -0.112 0.000 2.305 132 Q HA 0.353 4.693 4.340 -0.000 0.000 0.271 132 Q C -1.605 174.276 176.000 -0.198 0.000 1.046 132 Q CA -0.434 55.346 55.803 -0.039 0.000 0.798 132 Q CB 1.974 30.731 28.738 0.032 0.000 1.286 132 Q HN -0.023 nan 8.270 nan 0.000 0.435 133 F N 1.341 121.372 119.950 0.135 0.000 2.402 133 F HA 0.300 4.827 4.527 -0.000 0.000 0.355 133 F C 0.711 176.550 175.800 0.066 0.000 1.123 133 F CA -0.592 57.459 58.000 0.086 0.000 1.021 133 F CB 1.583 40.607 39.000 0.040 0.000 1.160 133 F HN 0.336 nan 8.300 nan 0.000 0.451 134 S N 1.669 117.481 115.700 0.186 0.000 2.652 134 S HA 0.357 4.826 4.470 -0.000 0.000 0.270 134 S C 1.024 175.689 174.600 0.109 0.000 1.243 134 S CA -0.896 57.379 58.200 0.126 0.000 0.999 134 S CB 1.501 64.753 63.200 0.087 0.000 0.973 134 S HN 0.624 nan 8.310 nan 0.000 0.544 135 K N 0.284 120.731 120.400 0.078 0.000 2.160 135 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 135 K C 0.172 176.800 176.600 0.047 0.000 1.047 135 K CA 1.795 58.116 56.287 0.057 0.000 0.930 135 K CB -0.210 32.316 32.500 0.042 0.000 0.720 135 K HN 0.737 nan 8.250 nan 0.000 0.450 136 D N -0.056 120.372 120.400 0.047 0.000 2.400 136 D HA 0.055 4.695 4.640 -0.000 0.000 0.272 136 D C -1.385 174.939 176.300 0.040 0.000 1.220 136 D CA -0.410 53.611 54.000 0.034 0.000 0.897 136 D CB 0.539 41.351 40.800 0.020 0.000 1.134 136 D HN -0.199 nan 8.370 nan 0.000 0.507 137 Q N 2.453 122.286 119.800 0.055 0.000 2.566 137 Q HA 0.210 4.550 4.340 -0.000 0.000 0.221 137 Q C 0.756 176.777 176.000 0.035 0.000 1.195 137 Q CA -0.026 55.817 55.803 0.066 0.000 0.967 137 Q CB 0.590 29.386 28.738 0.097 0.000 1.337 137 Q HN 0.292 nan 8.270 nan 0.000 0.553 138 K N 1.128 121.528 120.400 -0.001 0.000 2.360 138 K HA -0.134 4.186 4.320 -0.000 0.000 0.201 138 K C 0.222 176.741 176.600 -0.135 0.000 1.046 138 K CA 1.290 57.536 56.287 -0.069 0.000 0.945 138 K CB 0.313 32.743 32.500 -0.116 0.000 0.750 138 K HN 0.595 nan 8.250 nan 0.000 0.464 139 D N 0.116 120.478 120.400 -0.063 0.000 2.319 139 D HA 0.019 4.658 4.640 -0.000 0.000 0.230 139 D C 0.169 176.427 176.300 -0.070 0.000 1.094 139 D CA 0.173 54.093 54.000 -0.132 0.000 0.856 139 D CB -0.049 40.734 40.800 -0.029 0.000 0.915 139 D HN 0.054 nan 8.370 nan 0.000 0.517 140 L N 0.285 121.526 121.223 0.029 0.000 2.381 140 L HA 0.480 4.819 4.340 -0.000 0.000 0.268 140 L C -0.397 176.518 176.870 0.075 0.000 0.997 140 L CA -1.058 53.805 54.840 0.039 0.000 0.818 140 L CB 2.646 44.708 42.059 0.006 0.000 1.310 140 L HN -0.195 nan 8.230 nan 0.000 0.416 141 I N 4.084 124.677 120.570 0.037 0.000 2.328 141 I HA 0.313 4.483 4.170 -0.000 0.000 0.287 141 I C -0.429 175.687 176.117 -0.002 0.000 1.012 141 I CA -0.335 60.968 61.300 0.006 0.000 1.195 141 I CB 1.072 39.022 38.000 -0.083 0.000 1.350 141 I HN 0.314 nan 8.210 nan 0.000 0.464 142 L N 7.059 128.280 121.223 -0.003 0.000 2.312 142 L HA 0.466 4.805 4.340 -0.000 0.000 0.281 142 L C -0.185 176.669 176.870 -0.027 0.000 1.070 142 L CA -0.472 54.355 54.840 -0.021 0.000 0.805 142 L CB 1.011 43.057 42.059 -0.023 0.000 1.174 142 L HN 0.573 nan 8.230 nan 0.000 0.434 143 Q N 1.326 121.104 119.800 -0.037 0.000 2.413 143 Q HA 0.612 4.952 4.340 -0.000 0.000 0.276 143 Q C 0.360 176.328 176.000 -0.053 0.000 1.099 143 Q CA -0.297 55.480 55.803 -0.043 0.000 0.814 143 Q CB 2.564 31.275 28.738 -0.045 0.000 1.379 143 Q HN 0.819 nan 8.270 nan 0.000 0.436 144 G N 1.974 110.743 108.800 -0.051 0.000 2.556 144 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.283 144 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.283 144 G C -0.100 174.772 174.900 -0.046 0.000 1.177 144 G CA 0.364 45.432 45.100 -0.053 0.000 0.978 144 G HN 0.750 nan 8.290 nan 0.000 0.554 145 D N 1.993 122.363 120.400 -0.049 0.000 2.328 145 D HA 0.423 5.063 4.640 -0.000 0.000 0.226 145 D C 1.407 177.678 176.300 -0.047 0.000 1.066 145 D CA 0.885 54.859 54.000 -0.043 0.000 0.861 145 D CB -0.216 40.561 40.800 -0.039 0.000 0.912 145 D HN 0.867 nan 8.370 nan 0.000 0.521 146 A N 1.155 123.940 122.820 -0.058 0.000 2.520 146 A HA 0.409 4.729 4.320 -0.000 0.000 0.245 146 A C 0.822 178.371 177.584 -0.058 0.000 1.072 146 A CA 0.109 52.103 52.037 -0.072 0.000 0.761 146 A CB 0.068 19.015 19.000 -0.088 0.000 1.004 146 A HN 0.169 nan 8.150 nan 0.000 0.499 147 T N -0.638 113.877 114.554 -0.063 0.000 2.896 147 T HA 0.826 5.175 4.350 -0.000 0.000 0.297 147 T C -0.326 174.343 174.700 -0.052 0.000 1.108 147 T CA -0.055 62.020 62.100 -0.042 0.000 1.004 147 T CB 1.670 70.524 68.868 -0.024 0.000 1.159 147 T HN 1.288 nan 8.240 nan 0.000 0.499 148 T N -2.542 112.005 114.554 -0.012 0.000 2.901 148 T HA 0.799 5.149 4.350 -0.000 0.000 0.293 148 T C 0.928 175.663 174.700 0.059 0.000 1.084 148 T CA -0.058 62.056 62.100 0.024 0.000 1.008 148 T CB 1.306 70.222 68.868 0.080 0.000 1.170 148 T HN 2.023 nan 8.240 nan 0.000 0.509 149 G N 1.127 109.987 108.800 0.101 0.000 2.424 149 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.207 149 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.207 149 G C 0.446 175.393 174.900 0.079 0.000 1.061 149 G CA 0.283 45.437 45.100 0.090 0.000 0.657 149 G HN 1.800 nan 8.290 nan 0.000 0.508 150 T N 0.452 115.042 114.554 0.061 0.000 2.765 150 T HA 0.423 4.773 4.350 -0.000 0.000 0.284 150 T C 0.504 175.246 174.700 0.072 0.000 0.946 150 T CA 0.886 63.019 62.100 0.054 0.000 1.185 150 T CB 0.737 69.627 68.868 0.038 0.000 0.887 150 T HN 0.728 nan 8.240 nan 0.000 0.532 151 D N 2.549 122.992 120.400 0.073 0.000 3.012 151 D HA -0.190 4.450 4.640 -0.000 0.000 0.222 151 D C 1.234 177.602 176.300 0.114 0.000 1.167 151 D CA 2.033 56.083 54.000 0.082 0.000 0.854 151 D CB -1.588 39.257 40.800 0.076 0.000 1.107 151 D HN 1.478 nan 8.370 nan 0.000 0.421 152 G N -1.047 107.832 108.800 0.132 0.000 2.153 152 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.252 152 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.252 152 G C 0.203 175.285 174.900 0.303 0.000 0.994 152 G CA 0.457 45.670 45.100 0.188 0.000 0.698 152 G HN 0.483 nan 8.290 nan 0.000 0.521 153 N N -0.747 118.089 118.700 0.227 0.000 2.483 153 N HA 0.669 5.409 4.740 -0.000 0.000 0.285 153 N C -0.477 175.017 175.510 -0.027 0.000 1.210 153 N CA -0.710 52.457 53.050 0.196 0.000 0.931 153 N CB 1.645 40.196 38.487 0.107 0.000 1.220 153 N HN 0.306 nan 8.380 nan 0.000 0.542 154 L N 0.965 121.948 121.223 -0.400 0.000 2.280 154 L HA 0.349 4.688 4.340 -0.000 0.000 0.287 154 L C -0.523 176.177 176.870 -0.284 0.000 1.023 154 L CA -0.196 54.303 54.840 -0.568 0.000 0.819 154 L CB 0.541 41.859 42.059 -1.234 0.000 1.212 154 L HN 0.286 nan 8.230 nan 0.000 0.420 155 E N 6.171 126.272 120.200 -0.164 0.000 2.035 155 E HA 0.167 4.517 4.350 -0.000 0.000 0.271 155 E C 0.844 177.379 176.600 -0.108 0.000 0.953 155 E CA -0.141 56.202 56.400 -0.095 0.000 0.777 155 E CB 1.451 31.124 29.700 -0.046 0.000 1.104 155 E HN 0.789 nan 8.360 nan 0.000 0.408 156 L N 1.452 122.603 121.223 -0.119 0.000 2.093 156 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 156 L C 1.362 178.184 176.870 -0.081 0.000 1.085 156 L CA 1.203 55.971 54.840 -0.121 0.000 0.755 156 L CB -0.268 41.707 42.059 -0.140 0.000 0.904 156 L HN 0.390 nan 8.230 nan 0.000 0.435 157 T N -3.195 111.326 114.554 -0.054 0.000 2.942 157 T HA 0.364 4.713 4.350 -0.000 0.000 0.289 157 T C -0.124 174.562 174.700 -0.025 0.000 1.044 157 T CA -0.931 61.146 62.100 -0.037 0.000 1.023 157 T CB 2.101 70.955 68.868 -0.023 0.000 1.123 157 T HN -0.011 nan 8.240 nan 0.000 0.512 158 R N 0.563 121.051 120.500 -0.021 0.000 2.585 158 R HA 0.426 4.766 4.340 -0.000 0.000 0.275 158 R C -1.181 175.117 176.300 -0.003 0.000 1.018 158 R CA 0.004 56.096 56.100 -0.014 0.000 1.072 158 R CB -0.128 30.164 30.300 -0.015 0.000 0.953 158 R HN 0.552 nan 8.270 nan 0.000 0.419 159 V N 3.801 123.715 119.914 -0.000 0.000 2.841 159 V HA 0.223 4.343 4.120 -0.000 0.000 0.310 159 V C -0.113 175.985 176.094 0.007 0.000 1.090 159 V CA -0.779 61.526 62.300 0.008 0.000 0.930 159 V CB 2.109 33.940 31.823 0.013 0.000 1.014 159 V HN 1.056 nan 8.190 nan 0.000 0.425 160 S N 2.154 117.860 115.700 0.010 0.000 2.617 160 S HA 0.142 4.612 4.470 -0.000 0.000 0.259 160 S C 1.568 176.174 174.600 0.011 0.000 1.301 160 S CA 0.267 58.473 58.200 0.009 0.000 0.984 160 S CB 1.089 64.294 63.200 0.010 0.000 0.954 160 S HN 1.298 nan 8.310 nan 0.000 0.572 161 S N 1.154 116.860 115.700 0.010 0.000 2.419 161 S HA -0.238 4.232 4.470 -0.000 0.000 0.235 161 S C 1.362 175.971 174.600 0.015 0.000 1.019 161 S CA 1.357 59.564 58.200 0.012 0.000 0.982 161 S CB -1.220 61.986 63.200 0.011 0.000 0.789 161 S HN 0.953 nan 8.310 nan 0.000 0.490 162 N N 0.935 119.644 118.700 0.015 0.000 2.416 162 N HA 0.317 5.056 4.740 -0.000 0.000 0.177 162 N C 1.327 176.850 175.510 0.021 0.000 1.036 162 N CA 0.897 53.957 53.050 0.017 0.000 0.901 162 N CB -0.400 38.096 38.487 0.016 0.000 0.976 162 N HN 0.604 nan 8.380 nan 0.000 0.444 163 G N -0.825 107.988 108.800 0.021 0.000 2.205 163 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.180 163 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.180 163 G C -0.120 174.796 174.900 0.027 0.000 1.004 163 G CA 0.016 45.131 45.100 0.026 0.000 0.670 163 G HN 0.738 nan 8.290 nan 0.000 0.496 164 S N 1.886 117.600 115.700 0.024 0.000 2.528 164 S HA 0.639 5.109 4.470 -0.000 0.000 0.277 164 S C -1.725 172.890 174.600 0.025 0.000 1.297 164 S CA -0.880 57.336 58.200 0.026 0.000 1.052 164 S CB 2.049 65.263 63.200 0.022 0.000 0.917 164 S HN 0.387 nan 8.310 nan 0.000 0.492 165 P HA 0.203 nan 4.420 nan 0.000 0.274 165 P C -0.979 176.334 177.300 0.023 0.000 1.237 165 P CA -0.335 62.782 63.100 0.029 0.000 0.793 165 P CB 0.554 32.279 31.700 0.043 0.000 0.977 166 Q N 0.341 120.149 119.800 0.014 0.000 2.348 166 Q HA 0.541 4.881 4.340 -0.000 0.000 0.271 166 Q C 0.540 176.541 176.000 0.001 0.000 1.067 166 Q CA -0.640 55.166 55.803 0.005 0.000 0.839 166 Q CB 2.012 30.748 28.738 -0.003 0.000 1.354 166 Q HN 0.575 nan 8.270 nan 0.000 0.447 167 G N -0.094 108.701 108.800 -0.009 0.000 2.588 167 G HA2 0.305 4.265 3.960 -0.000 0.000 0.281 167 G HA3 0.305 4.265 3.960 -0.000 0.000 0.281 167 G C -0.273 174.609 174.900 -0.030 0.000 1.236 167 G CA -0.370 44.718 45.100 -0.021 0.000 0.969 167 G HN 0.636 nan 8.290 nan 0.000 0.504 168 S N -1.616 114.060 115.700 -0.040 0.000 3.491 168 S HA -0.167 4.302 4.470 -0.000 0.000 0.371 168 S C 0.421 174.999 174.600 -0.037 0.000 0.980 168 S CA 1.001 59.175 58.200 -0.043 0.000 1.204 168 S CB -1.411 61.761 63.200 -0.047 0.000 0.915 168 S HN 1.064 nan 8.310 nan 0.000 0.482 169 S N -0.393 115.288 115.700 -0.032 0.000 2.568 169 S HA 0.849 5.319 4.470 -0.000 0.000 0.302 169 S C -0.604 173.971 174.600 -0.042 0.000 1.082 169 S CA -0.235 57.944 58.200 -0.034 0.000 1.009 169 S CB 2.127 65.311 63.200 -0.026 0.000 1.069 169 S HN 0.864 nan 8.310 nan 0.000 0.500 170 V N 2.554 122.437 119.914 -0.052 0.000 2.891 170 V HA 0.898 5.017 4.120 -0.000 0.000 0.304 170 V C -0.312 175.737 176.094 -0.075 0.000 1.171 170 V CA 0.463 62.722 62.300 -0.069 0.000 0.943 170 V CB 1.530 33.306 31.823 -0.078 0.000 1.037 170 V HN 1.213 nan 8.190 nan 0.000 0.427 171 G N 5.425 114.171 108.800 -0.090 0.000 2.698 171 G HA2 0.800 4.760 3.960 -0.000 0.000 0.293 171 G HA3 0.800 4.760 3.960 -0.000 0.000 0.293 171 G C -1.776 173.061 174.900 -0.105 0.000 1.437 171 G CA -0.870 44.176 45.100 -0.089 0.000 0.852 171 G HN 0.824 nan 8.290 nan 0.000 0.499 172 R N -0.787 119.660 120.500 -0.088 0.000 2.764 172 R HA 0.807 5.147 4.340 -0.000 0.000 0.270 172 R C -1.242 175.025 176.300 -0.054 0.000 1.014 172 R CA -1.010 55.053 56.100 -0.062 0.000 0.904 172 R CB 2.508 32.800 30.300 -0.013 0.000 1.236 172 R HN 0.948 nan 8.270 nan 0.000 0.466 173 A N 1.910 124.691 122.820 -0.066 0.000 2.375 173 A HA 0.650 4.970 4.320 -0.000 0.000 0.295 173 A C -1.471 176.109 177.584 -0.006 0.000 1.066 173 A CA -0.585 51.419 52.037 -0.054 0.000 0.722 173 A CB 0.927 19.859 19.000 -0.114 0.000 1.206 173 A HN 0.377 nan 8.150 nan 0.000 0.435 174 L N 1.962 123.221 121.223 0.059 0.000 2.346 174 L HA 0.584 4.923 4.340 -0.000 0.000 0.274 174 L C -0.198 176.769 176.870 0.162 0.000 1.007 174 L CA -0.400 54.493 54.840 0.088 0.000 0.818 174 L CB 1.374 43.425 42.059 -0.013 0.000 1.284 174 L HN 0.691 nan 8.230 nan 0.000 0.424 175 F N 1.000 120.981 119.950 0.051 0.000 2.529 175 F HA 0.046 4.573 4.527 -0.000 0.000 0.365 175 F C 1.105 176.884 175.800 -0.034 0.000 1.102 175 F CA 0.116 58.040 58.000 -0.127 0.000 1.271 175 F CB 0.470 39.229 39.000 -0.401 0.000 1.120 175 F HN 0.491 nan 8.300 nan 0.000 0.579 176 Y N 4.266 124.066 120.300 -0.834 0.000 2.128 176 Y HA -0.037 4.513 4.550 -0.000 0.000 0.284 176 Y C 1.314 176.985 175.900 -0.382 0.000 1.154 176 Y CA 1.584 59.355 58.100 -0.547 0.000 1.149 176 Y CB -0.525 37.608 38.460 -0.545 0.000 0.976 176 Y HN 0.582 nan 8.280 nan 0.000 0.505 177 A N 1.017 123.658 122.820 -0.298 0.000 2.401 177 A HA 0.352 4.672 4.320 -0.000 0.000 0.259 177 A C -2.387 175.326 177.584 0.215 0.000 1.103 177 A CA -1.369 50.716 52.037 0.081 0.000 0.789 177 A CB -0.343 18.817 19.000 0.266 0.000 1.035 177 A HN 0.164 nan 8.150 nan 0.000 0.491 178 P HA 0.298 nan 4.420 nan 0.000 0.270 178 P C -0.810 176.767 177.300 0.461 0.000 1.223 178 P CA -0.067 63.190 63.100 0.262 0.000 0.785 178 P CB 0.728 32.537 31.700 0.181 0.000 0.923 179 V N 1.597 121.759 119.914 0.414 0.000 2.604 179 V HA 0.211 4.331 4.120 -0.000 0.000 0.305 179 V C -0.172 175.940 176.094 0.030 0.000 1.043 179 V CA -0.504 61.978 62.300 0.304 0.000 0.888 179 V CB 1.487 33.454 31.823 0.239 0.000 0.995 179 V HN 0.564 nan 8.190 nan 0.000 0.429 180 H N 3.471 122.248 119.070 -0.488 0.000 2.872 180 H HA 0.269 4.825 4.556 -0.000 0.000 0.273 180 H C 0.777 175.860 175.328 -0.408 0.000 1.205 180 H CA -0.509 54.911 56.048 -1.047 0.000 1.342 180 H CB 0.952 29.918 29.762 -1.327 0.000 1.469 180 H HN 0.649 nan 8.280 nan 0.000 0.487 181 I N 5.975 126.491 120.570 -0.090 0.000 2.617 181 I HA -0.043 4.127 4.170 -0.000 0.000 0.256 181 I C -0.051 176.195 176.117 0.217 0.000 1.167 181 I CA 0.536 61.899 61.300 0.106 0.000 1.469 181 I CB 0.093 38.189 38.000 0.161 0.000 1.098 181 I HN 0.555 nan 8.210 nan 0.000 0.436 182 W N -0.120 121.147 121.300 -0.055 0.000 3.146 182 W HA 0.605 5.265 4.660 -0.000 0.000 0.319 182 W C -1.343 175.076 176.519 -0.166 0.000 1.258 182 W CA -0.854 56.452 57.345 -0.065 0.000 1.189 182 W CB 0.614 30.101 29.460 0.046 0.000 1.412 182 W HN -0.119 nan 8.180 nan 0.000 0.567 183 E N 1.019 121.270 120.200 0.085 0.000 2.343 183 E HA 0.211 4.561 4.350 -0.000 0.000 0.286 183 E C 0.020 176.759 176.600 0.231 0.000 0.915 183 E CA -0.169 56.186 56.400 -0.075 0.000 0.784 183 E CB 2.762 32.253 29.700 -0.349 0.000 1.251 183 E HN 0.434 nan 8.360 nan 0.000 0.407 184 S N 1.956 117.857 115.700 0.335 0.000 2.387 184 S HA -0.157 4.313 4.470 -0.000 0.000 0.230 184 S C 1.443 176.133 174.600 0.150 0.000 1.035 184 S CA 2.070 60.442 58.200 0.287 0.000 1.014 184 S CB -0.117 63.251 63.200 0.281 0.000 0.836 184 S HN 0.542 nan 8.310 nan 0.000 0.466 185 S N 0.337 116.100 115.700 0.105 0.000 2.743 185 S HA 0.619 5.089 4.470 -0.000 0.000 0.230 185 S C 0.151 174.784 174.600 0.054 0.000 0.950 185 S CA -0.045 58.200 58.200 0.075 0.000 0.976 185 S CB -0.018 63.223 63.200 0.068 0.000 0.779 185 S HN 0.584 nan 8.310 nan 0.000 0.487 186 A N 0.655 123.503 122.820 0.047 0.000 2.288 186 A HA 0.702 5.022 4.320 -0.000 0.000 0.320 186 A C 0.862 178.457 177.584 0.019 0.000 1.217 186 A CA -0.685 51.362 52.037 0.017 0.000 0.840 186 A CB 1.309 20.298 19.000 -0.018 0.000 1.179 186 A HN 0.419 nan 8.150 nan 0.000 0.504 187 V N 3.363 123.276 119.914 -0.002 0.000 2.453 187 V HA 0.029 4.149 4.120 -0.000 0.000 0.247 187 V C 0.396 176.456 176.094 -0.056 0.000 1.048 187 V CA 2.056 64.335 62.300 -0.035 0.000 1.049 187 V CB -0.030 31.728 31.823 -0.109 0.000 0.672 187 V HN 0.645 nan 8.190 nan 0.000 0.457 188 V N -0.001 119.876 119.914 -0.062 0.000 2.777 188 V HA 0.862 4.981 4.120 -0.000 0.000 0.306 188 V C -0.469 175.599 176.094 -0.044 0.000 1.112 188 V CA -0.087 62.175 62.300 -0.065 0.000 0.917 188 V CB 1.188 32.956 31.823 -0.093 0.000 1.018 188 V HN 0.440 nan 8.190 nan 0.000 0.426 189 A N 3.221 126.026 122.820 -0.025 0.000 2.475 189 A HA 1.063 5.383 4.320 -0.000 0.000 0.301 189 A C -0.434 177.160 177.584 0.016 0.000 1.059 189 A CA -0.054 51.992 52.037 0.016 0.000 0.710 189 A CB 2.244 21.293 19.000 0.080 0.000 1.288 189 A HN 1.668 nan 8.150 nan 0.000 0.408 190 S N -0.136 115.592 115.700 0.046 0.000 2.587 190 S HA 0.877 5.347 4.470 -0.000 0.000 0.269 190 S C -0.959 173.698 174.600 0.096 0.000 1.154 190 S CA -0.478 57.726 58.200 0.007 0.000 0.824 190 S CB 1.107 64.245 63.200 -0.104 0.000 1.118 190 S HN 2.070 nan 8.310 nan 0.000 0.462 191 F N -0.916 119.036 119.950 0.003 0.000 2.668 191 F HA 0.930 5.456 4.527 -0.000 0.000 0.309 191 F C -1.286 174.418 175.800 -0.161 0.000 1.117 191 F CA -0.743 57.165 58.000 -0.154 0.000 0.951 191 F CB 1.241 40.227 39.000 -0.023 0.000 1.323 191 F HN 0.992 nan 8.300 nan 0.000 0.451 192 E N 1.832 122.007 120.200 -0.043 0.000 2.352 192 E HA 0.816 5.166 4.350 -0.000 0.000 0.280 192 E C -2.109 174.411 176.600 -0.133 0.000 0.930 192 E CA -1.342 54.985 56.400 -0.121 0.000 0.765 192 E CB 2.153 31.714 29.700 -0.232 0.000 1.219 192 E HN 1.239 nan 8.360 nan 0.000 0.434 193 A N 1.564 124.306 122.820 -0.129 0.000 2.475 193 A HA 0.859 5.178 4.320 -0.000 0.000 0.301 193 A C -0.705 176.836 177.584 -0.072 0.000 1.059 193 A CA -0.335 51.653 52.037 -0.082 0.000 0.710 193 A CB 2.032 20.756 19.000 -0.460 0.000 1.288 193 A HN 0.825 nan 8.150 nan 0.000 0.408 194 T N -0.859 113.794 114.554 0.165 0.000 2.933 194 T HA 0.821 5.171 4.350 -0.000 0.000 0.305 194 T C -0.778 174.219 174.700 0.495 0.000 1.092 194 T CA -0.543 61.682 62.100 0.210 0.000 1.008 194 T CB 1.046 70.033 68.868 0.199 0.000 1.102 194 T HN 1.716 nan 8.240 nan 0.000 0.469 195 F N -1.010 119.112 119.950 0.287 0.000 2.654 195 F HA 0.789 5.316 4.527 -0.000 0.000 0.308 195 F C -0.640 175.344 175.800 0.307 0.000 1.108 195 F CA -1.042 57.168 58.000 0.351 0.000 0.957 195 F CB 1.332 40.509 39.000 0.296 0.000 1.309 195 F HN 0.808 nan 8.300 nan 0.000 0.446 196 T N 0.730 115.570 114.554 0.476 0.000 2.823 196 T HA 0.816 5.166 4.350 -0.000 0.000 0.279 196 T C -1.001 173.940 174.700 0.402 0.000 0.998 196 T CA -0.528 61.714 62.100 0.236 0.000 0.994 196 T CB 1.435 70.388 68.868 0.142 0.000 0.960 196 T HN 0.954 nan 8.240 nan 0.000 0.448 197 F N 1.275 121.369 119.950 0.241 0.000 2.613 197 F HA 0.863 5.390 4.527 -0.000 0.000 0.314 197 F C -1.741 174.189 175.800 0.218 0.000 1.075 197 F CA -2.003 56.155 58.000 0.262 0.000 0.945 197 F CB 1.513 40.724 39.000 0.352 0.000 1.310 197 F HN 0.595 nan 8.300 nan 0.000 0.467 198 L N 3.551 124.982 121.223 0.348 0.000 2.415 198 L HA 0.609 4.949 4.340 -0.000 0.000 0.268 198 L C -1.646 175.414 176.870 0.317 0.000 0.984 198 L CA -0.793 54.200 54.840 0.256 0.000 0.853 198 L CB 1.122 43.273 42.059 0.154 0.000 1.215 198 L HN 0.698 nan 8.230 nan 0.000 0.419 199 I N 5.013 125.817 120.570 0.390 0.000 2.330 199 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 199 I C -0.277 175.951 176.117 0.185 0.000 1.001 199 I CA -0.463 61.017 61.300 0.301 0.000 1.193 199 I CB 1.320 39.545 38.000 0.375 0.000 1.345 199 I HN 0.562 nan 8.210 nan 0.000 0.461 200 K N 4.713 125.189 120.400 0.127 0.000 2.371 200 K HA 0.671 4.991 4.320 -0.000 0.000 0.251 200 K C -1.254 175.384 176.600 0.064 0.000 0.934 200 K CA -0.427 55.906 56.287 0.076 0.000 0.798 200 K CB 2.186 34.725 32.500 0.066 0.000 1.204 200 K HN 0.530 nan 8.250 nan 0.000 0.427 201 S N 3.111 118.836 115.700 0.041 0.000 2.540 201 S HA 0.511 4.981 4.470 -0.000 0.000 0.275 201 S C -2.313 172.309 174.600 0.036 0.000 1.123 201 S CA -1.268 56.961 58.200 0.048 0.000 0.907 201 S CB 1.600 64.834 63.200 0.057 0.000 1.081 201 S HN 0.648 nan 8.310 nan 0.000 0.476 202 P HA 0.289 nan 4.420 nan 0.000 0.257 202 P C -0.448 176.890 177.300 0.062 0.000 1.241 202 P CA 0.004 63.130 63.100 0.045 0.000 0.816 202 P CB 0.057 31.783 31.700 0.044 0.000 1.150 203 D N 0.363 120.819 120.400 0.094 0.000 2.398 203 D HA 0.036 4.676 4.640 -0.000 0.000 0.247 203 D C 1.642 178.004 176.300 0.103 0.000 1.227 203 D CA 0.076 54.167 54.000 0.152 0.000 0.980 203 D CB 0.719 41.690 40.800 0.285 0.000 1.106 203 D HN -0.044 nan 8.370 nan 0.000 0.493 204 S N -0.520 115.264 115.700 0.140 0.000 2.419 204 S HA -0.156 4.313 4.470 -0.000 0.000 0.233 204 S C 0.729 175.322 174.600 -0.012 0.000 1.016 204 S CA 1.004 59.243 58.200 0.065 0.000 0.974 204 S CB -0.122 63.147 63.200 0.115 0.000 0.786 204 S HN 0.616 nan 8.310 nan 0.000 0.492 205 H N 1.093 120.036 119.070 -0.212 0.000 3.038 205 H HA 0.444 5.000 4.556 -0.000 0.000 0.362 205 H C -3.302 171.951 175.328 -0.124 0.000 1.167 205 H CA -1.599 54.309 56.048 -0.232 0.000 1.197 205 H CB 2.302 31.844 29.762 -0.366 0.000 1.840 205 H HN 0.051 nan 8.280 nan 0.000 0.540 206 P HA 0.517 nan 4.420 nan 0.000 0.276 206 P C -1.276 176.264 177.300 0.400 0.000 1.252 206 P CA -0.379 62.830 63.100 0.183 0.000 0.802 206 P CB 1.881 33.604 31.700 0.038 0.000 1.035 207 A N 0.946 123.931 122.820 0.275 0.000 2.597 207 A HA 0.421 4.741 4.320 -0.000 0.000 0.292 207 A C -0.640 177.030 177.584 0.144 0.000 1.057 207 A CA -0.396 51.786 52.037 0.242 0.000 0.674 207 A CB 0.383 19.471 19.000 0.148 0.000 1.278 207 A HN 0.394 nan 8.150 nan 0.000 0.416 208 D N -0.475 119.990 120.400 0.108 0.000 2.454 208 D HA 0.454 5.094 4.640 -0.000 0.000 0.214 208 D C 0.657 177.041 176.300 0.139 0.000 1.088 208 D CA 1.443 55.520 54.000 0.129 0.000 0.855 208 D CB 1.044 41.883 40.800 0.065 0.000 1.025 208 D HN 1.357 nan 8.370 nan 0.000 0.502 209 G N -0.112 108.754 108.800 0.110 0.000 2.359 209 G HA2 0.195 4.154 3.960 -0.000 0.000 0.314 209 G HA3 0.195 4.154 3.960 -0.000 0.000 0.314 209 G C -1.725 173.192 174.900 0.028 0.000 1.364 209 G CA -0.989 44.171 45.100 0.100 0.000 0.978 209 G HN 0.016 nan 8.290 nan 0.000 0.615 210 I N 0.146 120.709 120.570 -0.011 0.000 2.785 210 I HA 0.791 4.961 4.170 -0.000 0.000 0.302 210 I C 0.297 176.368 176.117 -0.077 0.000 1.069 210 I CA -0.982 60.270 61.300 -0.081 0.000 1.045 210 I CB 2.243 40.171 38.000 -0.120 0.000 1.236 210 I HN 1.166 nan 8.210 nan 0.000 0.429 211 A N 3.757 126.515 122.820 -0.102 0.000 2.549 211 A HA 0.719 5.039 4.320 -0.000 0.000 0.297 211 A C -1.701 175.879 177.584 -0.007 0.000 1.061 211 A CA -0.403 51.627 52.037 -0.011 0.000 0.690 211 A CB 1.561 20.558 19.000 -0.006 0.000 1.287 211 A HN 0.552 nan 8.150 nan 0.000 0.402 212 F N 2.758 122.704 119.950 -0.007 0.000 2.420 212 F HA 0.789 5.316 4.527 -0.000 0.000 0.342 212 F C -0.857 175.022 175.800 0.131 0.000 1.113 212 F CA -1.384 56.597 58.000 -0.031 0.000 1.059 212 F CB 0.875 39.963 39.000 0.147 0.000 1.128 212 F HN 0.620 nan 8.300 nan 0.000 0.475 213 F N 5.014 124.371 119.950 -0.988 0.000 2.643 213 F HA 0.827 5.354 4.527 -0.000 0.000 0.314 213 F C -1.977 173.336 175.800 -0.812 0.000 1.096 213 F CA -1.802 55.766 58.000 -0.720 0.000 0.953 213 F CB 1.174 39.922 39.000 -0.419 0.000 1.345 213 F HN 0.291 nan 8.300 nan 0.000 0.468 214 I N 2.279 122.631 120.570 -0.363 0.000 2.498 214 I HA 0.656 4.826 4.170 -0.000 0.000 0.290 214 I C -0.689 175.415 176.117 -0.021 0.000 1.032 214 I CA -0.526 60.582 61.300 -0.320 0.000 1.073 214 I CB 2.202 40.051 38.000 -0.252 0.000 1.251 214 I HN 0.935 nan 8.210 nan 0.000 0.426 215 S N 3.828 119.527 115.700 -0.001 0.000 2.705 215 S HA 0.485 4.955 4.470 -0.000 0.000 0.280 215 S C -1.069 173.566 174.600 0.057 0.000 1.174 215 S CA -1.147 57.103 58.200 0.083 0.000 0.823 215 S CB 1.432 64.743 63.200 0.184 0.000 1.162 215 S HN 0.645 nan 8.310 nan 0.000 0.487 216 N N 0.993 119.730 118.700 0.062 0.000 2.441 216 N HA 0.053 4.793 4.740 -0.000 0.000 0.251 216 N C 1.739 177.272 175.510 0.039 0.000 1.242 216 N CA 0.100 53.185 53.050 0.058 0.000 0.898 216 N CB 0.196 38.712 38.487 0.048 0.000 1.100 216 N HN 0.903 nan 8.380 nan 0.000 0.443 217 I N -1.701 118.890 120.570 0.035 0.000 2.248 217 I HA -0.261 3.908 4.170 -0.000 0.000 0.248 217 I C 0.861 176.960 176.117 -0.030 0.000 1.107 217 I CA 1.700 63.001 61.300 0.002 0.000 1.373 217 I CB -0.482 37.515 38.000 -0.005 0.000 1.055 217 I HN 0.441 nan 8.210 nan 0.000 0.418 218 D N 1.324 121.709 120.400 -0.025 0.000 2.325 218 D HA 0.035 4.674 4.640 -0.000 0.000 0.234 218 D C 0.807 177.090 176.300 -0.029 0.000 1.122 218 D CA -0.102 53.875 54.000 -0.039 0.000 0.850 218 D CB -0.248 40.530 40.800 -0.037 0.000 0.921 218 D HN 0.301 nan 8.370 nan 0.000 0.513 219 S N 0.365 116.059 115.700 -0.010 0.000 2.558 219 S HA 0.268 4.738 4.470 -0.000 0.000 0.288 219 S C 0.172 174.754 174.600 -0.030 0.000 1.318 219 S CA -0.242 57.952 58.200 -0.011 0.000 1.056 219 S CB 0.225 63.448 63.200 0.039 0.000 0.853 219 S HN 0.464 nan 8.310 nan 0.000 0.505 220 S N 4.265 119.928 115.700 -0.063 0.000 2.627 220 S HA 0.582 5.052 4.470 -0.000 0.000 0.283 220 S C -0.465 174.064 174.600 -0.118 0.000 1.127 220 S CA -1.060 57.095 58.200 -0.075 0.000 0.863 220 S CB 0.633 63.796 63.200 -0.061 0.000 1.121 220 S HN 0.682 nan 8.310 nan 0.000 0.479 221 I N 2.219 122.716 120.570 -0.121 0.000 2.662 221 I HA 0.185 4.355 4.170 -0.000 0.000 0.285 221 I C -2.189 173.856 176.117 -0.120 0.000 1.161 221 I CA -1.442 59.768 61.300 -0.150 0.000 1.415 221 I CB 0.045 37.969 38.000 -0.127 0.000 1.385 221 I HN 0.443 nan 8.210 nan 0.000 0.552 222 P HA 0.060 nan 4.420 nan 0.000 0.268 222 P C -0.603 176.656 177.300 -0.068 0.000 1.204 222 P CA -0.094 62.953 63.100 -0.088 0.000 0.768 222 P CB 0.520 32.169 31.700 -0.083 0.000 0.842 223 S N 2.287 117.957 115.700 -0.050 0.000 2.546 223 S HA 0.301 4.771 4.470 -0.000 0.000 0.290 223 S C 1.592 176.171 174.600 -0.036 0.000 1.290 223 S CA 0.965 59.140 58.200 -0.042 0.000 1.069 223 S CB -0.356 62.824 63.200 -0.033 0.000 0.846 223 S HN 0.918 nan 8.310 nan 0.000 0.495 224 G N 2.161 110.939 108.800 -0.038 0.000 2.179 224 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.260 224 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.260 224 G C 0.613 175.493 174.900 -0.033 0.000 0.977 224 G CA 0.344 45.425 45.100 -0.033 0.000 0.641 224 G HN 1.207 nan 8.290 nan 0.000 0.533 225 S N 0.702 116.375 115.700 -0.045 0.000 2.942 225 S HA 0.416 4.885 4.470 -0.000 0.000 0.244 225 S C 1.112 175.680 174.600 -0.053 0.000 1.011 225 S CA 0.912 59.084 58.200 -0.047 0.000 1.102 225 S CB -0.493 62.660 63.200 -0.078 0.000 0.812 225 S HN 1.390 nan 8.310 nan 0.000 0.486 226 T N -2.107 112.419 114.554 -0.046 0.000 2.771 226 T HA 0.684 5.033 4.350 -0.000 0.000 0.290 226 T C 1.278 175.957 174.700 -0.035 0.000 1.005 226 T CA -0.095 61.978 62.100 -0.045 0.000 0.944 226 T CB 0.062 68.902 68.868 -0.045 0.000 1.147 226 T HN 1.187 nan 8.240 nan 0.000 0.534 227 G N 1.549 110.328 108.800 -0.036 0.000 2.596 227 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.295 227 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.295 227 G C 0.822 175.718 174.900 -0.007 0.000 1.240 227 G CA 0.854 45.933 45.100 -0.036 0.000 0.985 227 G HN 1.228 nan 8.290 nan 0.000 0.555 228 R N 0.671 121.173 120.500 0.003 0.000 2.341 228 R HA 0.135 4.475 4.340 -0.000 0.000 0.213 228 R C 2.216 178.554 176.300 0.064 0.000 1.082 228 R CA 1.741 57.871 56.100 0.050 0.000 1.017 228 R CB -0.380 29.957 30.300 0.061 0.000 0.860 228 R HN 0.503 nan 8.270 nan 0.000 0.473 229 L N 0.952 122.202 121.223 0.045 0.000 2.558 229 L HA 0.150 4.490 4.340 -0.000 0.000 0.225 229 L C 0.780 177.679 176.870 0.047 0.000 1.128 229 L CA 0.071 54.958 54.840 0.079 0.000 0.868 229 L CB -0.220 41.873 42.059 0.056 0.000 1.006 229 L HN 0.200 nan 8.230 nan 0.000 0.454 230 L N 0.380 121.605 121.223 0.002 0.000 4.137 230 L HA -0.306 4.033 4.340 -0.000 0.000 0.421 230 L C 1.192 177.971 176.870 -0.152 0.000 1.162 230 L CA 0.381 55.191 54.840 -0.051 0.000 0.978 230 L CB -2.489 39.557 42.059 -0.021 0.000 1.957 230 L HN 0.551 nan 8.230 nan 0.000 0.978 231 G N -0.999 107.706 108.800 -0.157 0.000 2.168 231 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.257 231 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.257 231 G C 0.647 175.306 174.900 -0.401 0.000 0.997 231 G CA 0.665 45.624 45.100 -0.235 0.000 0.708 231 G HN 0.462 nan 8.290 nan 0.000 0.520 232 L N -2.456 118.496 121.223 -0.453 0.000 2.547 232 L HA 0.489 4.829 4.340 -0.000 0.000 0.218 232 L C 0.669 176.989 176.870 -0.917 0.000 1.048 232 L CA 0.155 54.497 54.840 -0.831 0.000 0.859 232 L CB 0.209 41.630 42.059 -1.064 0.000 1.128 232 L HN 0.121 nan 8.230 nan 0.000 0.483 233 F N -0.085 119.781 119.950 -0.139 0.000 2.561 233 F HA 0.404 4.931 4.527 -0.000 0.000 0.321 233 F C -1.646 174.107 175.800 -0.077 0.000 1.065 233 F CA -2.121 55.821 58.000 -0.095 0.000 0.934 233 F CB 0.763 39.720 39.000 -0.070 0.000 1.215 233 F HN -0.305 nan 8.300 nan 0.000 0.471 234 P HA 0.012 nan 4.420 nan 0.000 0.227 234 P C -0.749 176.581 177.300 0.051 0.000 1.161 234 P CA 1.030 64.162 63.100 0.054 0.000 0.788 234 P CB 0.330 32.053 31.700 0.038 0.000 0.822 235 D N -2.153 118.291 120.400 0.072 0.000 2.677 235 D HA 0.424 5.064 4.640 -0.000 0.000 0.298 235 D C -0.413 175.887 176.300 -0.000 0.000 1.250 235 D CA -0.963 53.052 54.000 0.026 0.000 0.888 235 D CB 0.028 40.831 40.800 0.004 0.000 1.397 235 D HN -0.173 nan 8.370 nan 0.000 0.461 236 A N -0.193 122.610 122.820 -0.029 0.000 2.415 236 A HA 0.217 4.537 4.320 -0.000 0.000 0.248 236 A C 0.250 177.774 177.584 -0.100 0.000 1.299 236 A CA -0.445 51.553 52.037 -0.065 0.000 0.899 236 A CB -1.352 17.627 19.000 -0.035 0.000 0.997 236 A HN 0.468 nan 8.150 nan 0.000 0.506 237 N N 0.000 118.641 118.700 -0.099 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 52.991 53.050 -0.098 0.000 0.885 237 N CB 0.000 38.446 38.487 -0.069 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667