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 3d4k_1_C 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 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 D N 1.382 121.776 120.400 -0.011 0.000 2.360 2 D HA 0.466 5.106 4.640 -0.000 0.000 0.242 2 D C 0.164 176.469 176.300 0.009 0.000 1.184 2 D CA 0.727 54.717 54.000 -0.017 0.000 0.930 2 D CB 0.901 41.658 40.800 -0.071 0.000 1.161 2 D HN 0.360 nan 8.370 nan 0.000 0.447 3 T N 1.707 116.276 114.554 0.024 0.000 2.772 3 T HA 0.435 4.785 4.350 -0.000 0.000 0.288 3 T C -0.110 174.617 174.700 0.045 0.000 0.994 3 T CA -0.577 61.558 62.100 0.058 0.000 0.951 3 T CB 0.504 69.420 68.868 0.081 0.000 0.933 3 T HN 0.104 nan 8.240 nan 0.000 0.447 4 I N 3.646 124.248 120.570 0.053 0.000 2.509 4 I HA 0.547 4.717 4.170 -0.000 0.000 0.293 4 I C -0.477 175.713 176.117 0.121 0.000 1.020 4 I CA -0.951 60.364 61.300 0.024 0.000 1.088 4 I CB 2.063 39.922 38.000 -0.236 0.000 1.267 4 I HN 0.291 nan 8.210 nan 0.000 0.430 5 V N 4.704 124.683 119.914 0.109 0.000 2.577 5 V HA 0.887 5.007 4.120 -0.000 0.000 0.303 5 V C -0.138 176.038 176.094 0.136 0.000 1.042 5 V CA -0.372 62.012 62.300 0.139 0.000 0.872 5 V CB 1.805 33.700 31.823 0.120 0.000 0.998 5 V HN 0.960 nan 8.190 nan 0.000 0.423 6 A N 4.129 127.058 122.820 0.181 0.000 2.609 6 A HA 0.909 5.229 4.320 -0.000 0.000 0.291 6 A C -1.657 176.060 177.584 0.222 0.000 1.096 6 A CA -0.571 51.578 52.037 0.187 0.000 0.684 6 A CB 2.139 21.230 19.000 0.150 0.000 1.282 6 A HN 0.619 nan 8.150 nan 0.000 0.412 7 V N 1.979 122.053 119.914 0.267 0.000 2.378 7 V HA 0.451 4.571 4.120 -0.000 0.000 0.288 7 V C -0.235 175.958 176.094 0.164 0.000 1.016 7 V CA -0.325 62.113 62.300 0.230 0.000 0.840 7 V CB 1.219 33.221 31.823 0.299 0.000 0.994 7 V HN 0.980 nan 8.190 nan 0.000 0.431 8 E N 5.212 125.464 120.200 0.086 0.000 2.191 8 E HA 0.675 5.025 4.350 -0.000 0.000 0.274 8 E C -1.385 175.154 176.600 -0.101 0.000 0.948 8 E CA -0.978 55.435 56.400 0.022 0.000 0.802 8 E CB 2.023 31.750 29.700 0.045 0.000 1.137 8 E HN 0.357 nan 8.360 nan 0.000 0.397 9 L N 2.980 124.106 121.223 -0.162 0.000 2.426 9 L HA 0.218 4.558 4.340 -0.000 0.000 0.255 9 L C -0.678 176.167 176.870 -0.041 0.000 1.080 9 L CA -0.310 54.306 54.840 -0.372 0.000 0.960 9 L CB 0.699 42.399 42.059 -0.598 0.000 1.326 9 L HN 0.616 nan 8.230 nan 0.000 0.441 10 D N 0.623 120.978 120.400 -0.075 0.000 2.374 10 D HA 0.078 4.718 4.640 -0.000 0.000 0.240 10 D C 1.334 177.700 176.300 0.110 0.000 1.229 10 D CA 0.148 54.097 54.000 -0.084 0.000 0.895 10 D CB 1.186 41.685 40.800 -0.502 0.000 1.046 10 D HN 0.571 nan 8.370 nan 0.000 0.498 11 T N 1.165 115.862 114.554 0.239 0.000 3.043 11 T HA -0.036 4.314 4.350 -0.000 0.000 0.263 11 T C 0.735 175.561 174.700 0.210 0.000 1.094 11 T CA 0.290 62.521 62.100 0.219 0.000 1.127 11 T CB -0.105 68.885 68.868 0.203 0.000 0.905 11 T HN 0.354 nan 8.240 nan 0.000 0.490 12 Y N 3.785 124.146 120.300 0.101 0.000 2.328 12 Y HA 0.469 5.019 4.550 -0.000 0.000 0.333 12 Y C -2.793 173.174 175.900 0.111 0.000 0.958 12 Y CA -3.077 55.080 58.100 0.094 0.000 1.167 12 Y CB 1.922 40.444 38.460 0.104 0.000 1.151 12 Y HN -0.045 nan 8.280 nan 0.000 0.470 13 P HA 0.139 nan 4.420 nan 0.000 0.276 13 P C -1.370 175.750 177.300 -0.300 0.000 1.264 13 P CA -0.048 62.890 63.100 -0.269 0.000 0.769 13 P CB 0.637 32.171 31.700 -0.278 0.000 0.840 14 N N 1.603 120.284 118.700 -0.033 0.000 3.044 14 N HA 0.079 4.818 4.740 -0.000 0.000 0.254 14 N C 1.422 176.915 175.510 -0.029 0.000 1.253 14 N CA -0.255 52.820 53.050 0.042 0.000 0.944 14 N CB 0.332 38.898 38.487 0.131 0.000 1.217 14 N HN 0.362 nan 8.380 nan 0.000 0.498 15 T N -2.503 112.003 114.554 -0.080 0.000 2.977 15 T HA -0.204 4.145 4.350 -0.000 0.000 0.271 15 T C 1.296 175.960 174.700 -0.060 0.000 1.105 15 T CA 1.062 63.105 62.100 -0.095 0.000 1.116 15 T CB -0.106 68.696 68.868 -0.111 0.000 0.878 15 T HN 0.400 nan 8.240 nan 0.000 0.509 16 D N 2.360 122.742 120.400 -0.030 0.000 2.371 16 D HA -0.058 4.582 4.640 -0.000 0.000 0.221 16 D C 1.465 177.750 176.300 -0.024 0.000 0.986 16 D CA 0.406 54.394 54.000 -0.020 0.000 0.899 16 D CB -0.432 40.367 40.800 -0.002 0.000 0.902 16 D HN 0.802 nan 8.370 nan 0.000 0.530 17 I N -5.270 115.284 120.570 -0.028 0.000 3.491 17 I HA 0.607 4.777 4.170 -0.000 0.000 0.332 17 I C 1.001 177.084 176.117 -0.056 0.000 1.565 17 I CA -0.342 60.936 61.300 -0.036 0.000 1.050 17 I CB 0.868 38.854 38.000 -0.023 0.000 1.348 17 I HN -0.015 nan 8.210 nan 0.000 0.506 18 G N 0.533 109.292 108.800 -0.070 0.000 2.195 18 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.246 18 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.246 18 G C -0.214 174.603 174.900 -0.139 0.000 0.984 18 G CA 0.096 45.139 45.100 -0.095 0.000 0.633 18 G HN 0.496 nan 8.290 nan 0.000 0.525 19 D N 2.415 122.732 120.400 -0.140 0.000 2.382 19 D HA 0.420 5.059 4.640 -0.000 0.000 0.245 19 D C -1.455 174.615 176.300 -0.384 0.000 1.120 19 D CA -0.744 53.105 54.000 -0.253 0.000 0.890 19 D CB 1.259 42.001 40.800 -0.096 0.000 1.201 19 D HN 0.252 nan 8.370 nan 0.000 0.433 20 P HA 0.029 nan 4.420 nan 0.000 0.274 20 P C -0.108 176.752 177.300 -0.733 0.000 1.246 20 P CA -0.403 62.256 63.100 -0.735 0.000 0.795 20 P CB 0.454 31.514 31.700 -1.066 0.000 1.006 21 S N 0.377 115.694 115.700 -0.638 0.000 3.227 21 S HA 0.255 4.725 4.470 -0.000 0.000 0.249 21 S C -0.195 174.274 174.600 -0.218 0.000 1.322 21 S CA -0.308 57.681 58.200 -0.352 0.000 1.253 21 S CB -1.692 61.414 63.200 -0.157 0.000 1.076 21 S HN 0.500 nan 8.310 nan 0.000 0.471 22 Y N -5.109 115.182 120.300 -0.014 0.000 2.717 22 Y HA 0.606 5.156 4.550 -0.000 0.000 0.345 22 Y C -3.653 172.360 175.900 0.188 0.000 1.187 22 Y CA -3.036 55.089 58.100 0.040 0.000 1.128 22 Y CB -0.329 38.155 38.460 0.039 0.000 1.360 22 Y HN -0.093 nan 8.280 nan 0.000 0.467 23 P HA 0.167 nan 4.420 nan 0.000 0.265 23 P C -0.709 176.979 177.300 0.647 0.000 1.187 23 P CA 0.981 64.303 63.100 0.371 0.000 0.766 23 P CB 0.215 31.967 31.700 0.086 0.000 0.820 24 H N 1.028 120.402 119.070 0.506 0.000 2.981 24 H HA 0.560 5.116 4.556 -0.000 0.000 0.327 24 H C -0.945 174.587 175.328 0.340 0.000 1.342 24 H CA -1.107 55.227 56.048 0.477 0.000 1.123 24 H CB 0.580 30.547 29.762 0.341 0.000 1.851 24 H HN 0.290 nan 8.280 nan 0.000 0.531 25 I N -0.754 119.946 120.570 0.216 0.000 2.530 25 I HA 0.884 5.054 4.170 -0.000 0.000 0.297 25 I C -0.204 175.985 176.117 0.120 0.000 1.011 25 I CA -0.845 60.442 61.300 -0.021 0.000 1.107 25 I CB 2.190 40.090 38.000 -0.166 0.000 1.285 25 I HN 0.797 nan 8.210 nan 0.000 0.436 26 G N 5.115 113.964 108.800 0.083 0.000 2.690 26 G HA2 0.682 4.642 3.960 -0.000 0.000 0.291 26 G HA3 0.682 4.642 3.960 -0.000 0.000 0.291 26 G C -1.482 173.463 174.900 0.076 0.000 1.403 26 G CA -0.848 44.319 45.100 0.113 0.000 0.864 26 G HN 0.631 nan 8.290 nan 0.000 0.480 27 I N 1.534 122.128 120.570 0.039 0.000 2.330 27 I HA 0.255 4.425 4.170 -0.000 0.000 0.289 27 I C -1.048 175.058 176.117 -0.018 0.000 1.001 27 I CA -0.722 60.602 61.300 0.041 0.000 1.193 27 I CB 1.707 39.733 38.000 0.042 0.000 1.345 27 I HN 0.202 nan 8.210 nan 0.000 0.461 28 D N 7.935 128.374 120.400 0.066 0.000 2.280 28 D HA 0.399 5.039 4.640 -0.000 0.000 0.236 28 D C -0.251 176.121 176.300 0.119 0.000 1.082 28 D CA -0.170 53.871 54.000 0.068 0.000 0.834 28 D CB 2.254 43.166 40.800 0.186 0.000 1.100 28 D HN 0.174 nan 8.370 nan 0.000 0.486 29 I N 2.531 123.133 120.570 0.053 0.000 2.428 29 I HA 0.114 4.284 4.170 -0.000 0.000 0.279 29 I C 0.648 176.829 176.117 0.106 0.000 1.040 29 I CA -0.473 60.890 61.300 0.104 0.000 1.171 29 I CB 0.539 38.600 38.000 0.101 0.000 1.312 29 I HN 0.439 nan 8.210 nan 0.000 0.470 30 K N 1.722 122.248 120.400 0.210 0.000 3.209 30 K HA -0.191 4.128 4.320 -0.000 0.000 0.289 30 K C 0.171 176.838 176.600 0.110 0.000 1.191 30 K CA 0.864 57.294 56.287 0.238 0.000 0.851 30 K CB -0.925 31.655 32.500 0.133 0.000 1.242 30 K HN 0.600 nan 8.250 nan 0.000 0.480 31 S N -0.870 114.724 115.700 -0.177 0.000 2.542 31 S HA 0.274 4.744 4.470 -0.000 0.000 0.276 31 S C 0.156 174.052 174.600 -1.173 0.000 1.148 31 S CA -0.329 57.455 58.200 -0.694 0.000 0.886 31 S CB 2.183 65.199 63.200 -0.307 0.000 1.109 31 S HN 0.125 nan 8.310 nan 0.000 0.458 32 V N 4.268 123.315 119.914 -1.446 0.000 2.970 32 V HA 0.202 4.322 4.120 -0.000 0.000 0.260 32 V C 0.905 176.799 176.094 -0.333 0.000 1.100 32 V CA 1.239 63.037 62.300 -0.837 0.000 1.122 32 V CB -0.494 31.058 31.823 -0.451 0.000 0.721 32 V HN 0.708 nan 8.190 nan 0.000 0.483 33 R N 1.730 122.044 120.500 -0.308 0.000 2.429 33 R HA 0.255 4.595 4.340 -0.000 0.000 0.302 33 R C 0.453 176.661 176.300 -0.154 0.000 1.268 33 R CA -0.050 55.946 56.100 -0.173 0.000 1.090 33 R CB 0.246 30.456 30.300 -0.149 0.000 1.102 33 R HN 0.366 nan 8.270 nan 0.000 0.522 34 S N 2.771 118.408 115.700 -0.104 0.000 2.599 34 S HA -0.067 4.403 4.470 -0.000 0.000 0.303 34 S C 1.253 175.758 174.600 -0.159 0.000 1.267 34 S CA 0.065 58.208 58.200 -0.096 0.000 1.055 34 S CB 0.551 63.744 63.200 -0.011 0.000 0.790 34 S HN 0.439 nan 8.310 nan 0.000 0.500 35 K N 1.250 121.483 120.400 -0.278 0.000 2.228 35 K HA 0.121 4.441 4.320 -0.000 0.000 0.202 35 K C 0.487 176.860 176.600 -0.378 0.000 1.051 35 K CA 0.894 56.910 56.287 -0.453 0.000 0.960 35 K CB -0.062 31.819 32.500 -1.031 0.000 0.743 35 K HN 0.462 nan 8.250 nan 0.000 0.458 36 K N 0.344 120.587 120.400 -0.261 0.000 2.543 36 K HA 0.203 4.523 4.320 -0.000 0.000 0.255 36 K C -1.324 175.280 176.600 0.006 0.000 0.934 36 K CA -0.333 55.909 56.287 -0.075 0.000 0.810 36 K CB 1.578 34.084 32.500 0.010 0.000 1.315 36 K HN 0.041 nan 8.250 nan 0.000 0.433 37 T N -0.185 114.402 114.554 0.055 0.000 2.865 37 T HA 0.950 5.300 4.350 -0.000 0.000 0.294 37 T C -1.054 173.740 174.700 0.156 0.000 1.119 37 T CA -0.756 61.419 62.100 0.125 0.000 1.007 37 T CB 1.781 70.711 68.868 0.103 0.000 1.225 37 T HN 0.700 nan 8.240 nan 0.000 0.515 38 A N 0.953 123.909 122.820 0.227 0.000 2.520 38 A HA 0.727 5.047 4.320 -0.000 0.000 0.298 38 A C -0.546 177.235 177.584 0.329 0.000 1.051 38 A CA -1.018 51.150 52.037 0.220 0.000 0.690 38 A CB 1.521 20.611 19.000 0.150 0.000 1.281 38 A HN 1.039 nan 8.150 nan 0.000 0.402 39 K N 0.784 121.333 120.400 0.248 0.000 2.448 39 K HA 0.210 4.530 4.320 -0.000 0.000 0.278 39 K C -1.151 175.626 176.600 0.295 0.000 1.009 39 K CA 0.192 56.579 56.287 0.167 0.000 0.995 39 K CB 0.431 32.758 32.500 -0.288 0.000 0.917 39 K HN 0.647 nan 8.250 nan 0.000 0.481 40 W N 5.476 126.862 121.300 0.143 0.000 2.619 40 W HA 0.316 4.975 4.660 -0.000 0.000 0.327 40 W C -1.199 175.404 176.519 0.139 0.000 1.027 40 W CA -1.084 56.343 57.345 0.137 0.000 1.233 40 W CB 0.874 30.422 29.460 0.147 0.000 1.370 40 W HN 0.482 nan 8.180 nan 0.000 0.453 41 N N 7.192 125.910 118.700 0.030 0.000 2.968 41 N HA 0.030 4.770 4.740 -0.000 0.000 0.271 41 N C 0.248 175.533 175.510 -0.375 0.000 1.174 41 N CA -0.106 52.856 53.050 -0.146 0.000 1.096 41 N CB 0.420 38.908 38.487 0.001 0.000 1.403 41 N HN 0.400 nan 8.380 nan 0.000 0.522 42 M N 1.474 120.548 119.600 -0.876 0.000 2.252 42 M HA -0.015 4.465 4.480 -0.000 0.000 0.348 42 M C -0.261 175.812 176.300 -0.378 0.000 1.334 42 M CA 0.631 55.404 55.300 -0.879 0.000 1.071 42 M CB 0.154 32.032 32.600 -1.203 0.000 1.763 42 M HN 0.319 nan 8.290 nan 0.000 0.452 43 Q N 4.092 123.661 119.800 -0.386 0.000 2.425 43 Q HA 0.260 4.600 4.340 -0.000 0.000 0.254 43 Q C -0.422 175.423 176.000 -0.259 0.000 1.032 43 Q CA -0.523 54.992 55.803 -0.481 0.000 0.798 43 Q CB 0.839 29.034 28.738 -0.905 0.000 1.210 43 Q HN 0.578 nan 8.270 nan 0.000 0.491 44 N N 1.264 119.881 118.700 -0.139 0.000 2.411 44 N HA -0.032 4.708 4.740 -0.000 0.000 0.265 44 N C 0.805 176.294 175.510 -0.035 0.000 1.266 44 N CA 1.797 54.822 53.050 -0.042 0.000 0.889 44 N CB 0.672 39.135 38.487 -0.039 0.000 1.069 44 N HN 0.951 nan 8.380 nan 0.000 0.476 45 G N 2.702 111.518 108.800 0.026 0.000 2.195 45 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.246 45 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.246 45 G C -0.117 174.798 174.900 0.025 0.000 0.984 45 G CA 0.046 45.162 45.100 0.026 0.000 0.633 45 G HN 0.600 nan 8.290 nan 0.000 0.525 46 K N 0.304 120.708 120.400 0.006 0.000 2.156 46 K HA 0.633 4.953 4.320 -0.000 0.000 0.254 46 K C 0.161 176.858 176.600 0.162 0.000 0.950 46 K CA -0.877 55.421 56.287 0.020 0.000 0.849 46 K CB 2.759 35.177 32.500 -0.137 0.000 1.100 46 K HN 0.011 nan 8.250 nan 0.000 0.434 47 V N 2.315 122.294 119.914 0.109 0.000 2.508 47 V HA 0.227 4.347 4.120 -0.000 0.000 0.281 47 V C 0.706 176.764 176.094 -0.059 0.000 1.041 47 V CA -0.049 62.257 62.300 0.010 0.000 1.016 47 V CB 0.791 32.614 31.823 0.002 0.000 0.984 47 V HN 0.944 nan 8.190 nan 0.000 0.478 48 G N 3.404 111.822 108.800 -0.636 0.000 2.644 48 G HA2 0.723 4.683 3.960 -0.000 0.000 0.307 48 G HA3 0.723 4.683 3.960 -0.000 0.000 0.307 48 G C -0.787 173.514 174.900 -0.998 0.000 1.250 48 G CA -0.514 43.959 45.100 -1.045 0.000 0.996 48 G HN 0.581 nan 8.290 nan 0.000 0.489 49 T N -0.256 113.973 114.554 -0.542 0.000 2.886 49 T HA 0.687 5.037 4.350 -0.000 0.000 0.292 49 T C -0.432 174.166 174.700 -0.170 0.000 1.012 49 T CA -0.173 61.765 62.100 -0.271 0.000 0.982 49 T CB 1.763 70.528 68.868 -0.172 0.000 1.018 49 T HN 0.998 nan 8.240 nan 0.000 0.451 50 A N 2.312 124.936 122.820 -0.327 0.000 2.343 50 A HA 0.695 5.015 4.320 -0.000 0.000 0.316 50 A C -1.066 176.376 177.584 -0.236 0.000 1.104 50 A CA -0.646 51.143 52.037 -0.413 0.000 0.768 50 A CB 0.832 19.275 19.000 -0.928 0.000 1.213 50 A HN 1.001 nan 8.150 nan 0.000 0.456 51 H N 2.207 121.162 119.070 -0.193 0.000 2.547 51 H HA 0.660 5.216 4.556 -0.000 0.000 0.342 51 H C -1.617 173.674 175.328 -0.062 0.000 1.048 51 H CA -0.690 55.295 56.048 -0.106 0.000 1.204 51 H CB 1.018 30.734 29.762 -0.076 0.000 1.493 51 H HN 0.543 nan 8.280 nan 0.000 0.511 52 I N 6.716 127.215 120.570 -0.120 0.000 2.509 52 I HA 0.319 4.489 4.170 -0.000 0.000 0.293 52 I C -0.371 175.616 176.117 -0.216 0.000 1.020 52 I CA -0.579 60.649 61.300 -0.120 0.000 1.088 52 I CB 1.911 39.926 38.000 0.025 0.000 1.267 52 I HN 0.459 nan 8.210 nan 0.000 0.430 53 I N 2.649 123.097 120.570 -0.204 0.000 2.894 53 I HA 0.697 4.867 4.170 -0.000 0.000 0.302 53 I C -1.868 174.106 176.117 -0.237 0.000 1.188 53 I CA -1.007 60.136 61.300 -0.262 0.000 1.014 53 I CB 2.572 40.368 38.000 -0.339 0.000 1.242 53 I HN 0.634 nan 8.210 nan 0.000 0.430 54 Y N 3.875 123.801 120.300 -0.622 0.000 2.480 54 Y HA 0.545 5.095 4.550 -0.000 0.000 0.329 54 Y C -1.984 173.612 175.900 -0.507 0.000 1.127 54 Y CA -0.612 57.115 58.100 -0.622 0.000 1.037 54 Y CB 1.860 39.730 38.460 -0.984 0.000 1.320 54 Y HN 0.943 nan 8.280 nan 0.000 0.446 55 N N 0.777 118.921 118.700 -0.926 0.000 2.264 55 N HA 0.310 5.050 4.740 -0.000 0.000 0.288 55 N C -0.349 174.726 175.510 -0.725 0.000 1.094 55 N CA -0.239 52.460 53.050 -0.585 0.000 0.817 55 N CB 1.880 40.160 38.487 -0.345 0.000 1.604 55 N HN 0.458 nan 8.380 nan 0.000 0.473 56 S N 0.324 115.809 115.700 -0.359 0.000 2.474 56 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 56 S C 1.342 175.820 174.600 -0.203 0.000 0.997 56 S CA 0.850 58.919 58.200 -0.219 0.000 0.949 56 S CB -0.543 62.635 63.200 -0.037 0.000 0.766 56 S HN 0.380 nan 8.310 nan 0.000 0.517 57 V N 2.646 122.436 119.914 -0.206 0.000 2.270 57 V HA -0.134 3.986 4.120 -0.000 0.000 0.245 57 V C 2.290 178.282 176.094 -0.169 0.000 1.043 57 V CA 2.169 64.375 62.300 -0.157 0.000 1.014 57 V CB -0.624 31.117 31.823 -0.138 0.000 0.645 57 V HN 0.496 nan 8.190 nan 0.000 0.447 58 D N -1.029 119.236 120.400 -0.224 0.000 2.305 58 D HA 0.015 4.655 4.640 -0.000 0.000 0.206 58 D C 0.698 176.861 176.300 -0.228 0.000 0.974 58 D CA 0.164 54.043 54.000 -0.201 0.000 0.871 58 D CB 0.003 40.686 40.800 -0.195 0.000 0.947 58 D HN 0.257 nan 8.370 nan 0.000 0.516 59 K N 0.627 120.811 120.400 -0.360 0.000 3.150 59 K HA -0.218 4.102 4.320 -0.000 0.000 0.267 59 K C 0.065 176.559 176.600 -0.178 0.000 1.028 59 K CA 0.307 56.411 56.287 -0.306 0.000 0.753 59 K CB -1.631 30.809 32.500 -0.100 0.000 1.288 59 K HN 0.344 nan 8.250 nan 0.000 0.473 60 R N 0.844 121.162 120.500 -0.304 0.000 2.561 60 R HA 0.423 4.763 4.340 -0.000 0.000 0.297 60 R C -1.060 175.277 176.300 0.061 0.000 0.969 60 R CA -0.915 55.141 56.100 -0.073 0.000 0.879 60 R CB 1.005 31.242 30.300 -0.104 0.000 1.178 60 R HN 0.088 nan 8.270 nan 0.000 0.445 61 L N 3.285 124.667 121.223 0.266 0.000 2.257 61 L HA 0.484 4.824 4.340 -0.000 0.000 0.290 61 L C -1.299 175.673 176.870 0.170 0.000 1.044 61 L CA 0.360 55.385 54.840 0.308 0.000 0.810 61 L CB 1.628 43.902 42.059 0.357 0.000 1.193 61 L HN 0.621 nan 8.230 nan 0.000 0.425 62 S N 3.471 119.220 115.700 0.082 0.000 2.568 62 S HA 0.984 5.454 4.470 -0.000 0.000 0.293 62 S C -0.844 173.759 174.600 0.005 0.000 1.089 62 S CA -0.405 57.817 58.200 0.037 0.000 0.945 62 S CB 1.875 65.063 63.200 -0.020 0.000 1.077 62 S HN 0.931 nan 8.310 nan 0.000 0.485 63 A N 1.018 123.841 122.820 0.007 0.000 2.515 63 A HA 0.856 5.176 4.320 -0.000 0.000 0.298 63 A C -1.487 176.079 177.584 -0.030 0.000 1.059 63 A CA -0.775 51.250 52.037 -0.019 0.000 0.698 63 A CB 1.664 20.678 19.000 0.023 0.000 1.289 63 A HN 0.878 nan 8.150 nan 0.000 0.404 64 V N 2.326 122.215 119.914 -0.042 0.000 2.623 64 V HA 0.706 4.826 4.120 -0.000 0.000 0.304 64 V C -1.445 174.609 176.094 -0.067 0.000 1.054 64 V CA -0.374 61.908 62.300 -0.029 0.000 0.882 64 V CB 1.776 33.606 31.823 0.012 0.000 1.002 64 V HN 0.937 nan 8.190 nan 0.000 0.424 65 V N 6.437 126.289 119.914 -0.103 0.000 2.540 65 V HA 0.905 5.025 4.120 -0.000 0.000 0.302 65 V C -0.102 175.958 176.094 -0.057 0.000 1.035 65 V CA 0.083 62.288 62.300 -0.158 0.000 0.873 65 V CB 1.880 33.456 31.823 -0.412 0.000 0.992 65 V HN 1.157 nan 8.190 nan 0.000 0.428 66 S N 3.633 119.278 115.700 -0.093 0.000 2.625 66 S HA 0.824 5.294 4.470 -0.000 0.000 0.271 66 S C -1.744 172.730 174.600 -0.210 0.000 1.161 66 S CA -0.841 57.329 58.200 -0.050 0.000 0.820 66 S CB 1.758 64.969 63.200 0.019 0.000 1.137 66 S HN 0.385 nan 8.310 nan 0.000 0.470 67 Y N 0.172 120.530 120.300 0.096 0.000 2.446 67 Y HA 0.610 5.160 4.550 -0.000 0.000 0.345 67 Y C -2.584 173.330 175.900 0.023 0.000 0.984 67 Y CA -2.114 56.011 58.100 0.042 0.000 1.058 67 Y CB 1.317 39.816 38.460 0.064 0.000 1.220 67 Y HN 0.481 nan 8.280 nan 0.000 0.455 68 P HA -0.015 nan 4.420 nan 0.000 0.263 68 P C -0.677 176.675 177.300 0.087 0.000 1.175 68 P CA 0.624 63.777 63.100 0.089 0.000 0.761 68 P CB 0.214 31.952 31.700 0.064 0.000 0.794 69 N N -0.168 118.569 118.700 0.061 0.000 2.714 69 N HA -0.067 4.673 4.740 -0.000 0.000 0.253 69 N C -0.639 174.907 175.510 0.061 0.000 1.024 69 N CA 1.393 54.472 53.050 0.049 0.000 0.726 69 N CB -1.522 36.985 38.487 0.034 0.000 0.908 69 N HN 0.588 nan 8.380 nan 0.000 0.542 70 A N -0.726 122.144 122.820 0.083 0.000 2.605 70 A HA 0.513 4.833 4.320 -0.000 0.000 0.294 70 A C -1.182 176.465 177.584 0.104 0.000 1.062 70 A CA -0.890 51.205 52.037 0.097 0.000 0.682 70 A CB 1.312 20.397 19.000 0.141 0.000 1.278 70 A HN 0.095 nan 8.150 nan 0.000 0.410 71 D N 1.737 122.193 120.400 0.093 0.000 2.423 71 D HA 0.367 5.007 4.640 -0.000 0.000 0.238 71 D C 0.809 177.183 176.300 0.124 0.000 1.142 71 D CA 0.984 55.037 54.000 0.088 0.000 0.884 71 D CB 1.142 41.985 40.800 0.071 0.000 1.199 71 D HN 0.671 nan 8.370 nan 0.000 0.438 72 S N -0.180 115.582 115.700 0.103 0.000 2.722 72 S HA 0.734 5.204 4.470 -0.000 0.000 0.292 72 S C -0.435 174.234 174.600 0.116 0.000 1.135 72 S CA -0.964 57.304 58.200 0.113 0.000 1.003 72 S CB 1.930 65.170 63.200 0.067 0.000 1.067 72 S HN 0.512 nan 8.310 nan 0.000 0.546 73 A N 1.154 124.046 122.820 0.119 0.000 2.342 73 A HA 0.808 5.128 4.320 -0.000 0.000 0.323 73 A C 0.080 177.693 177.584 0.049 0.000 1.125 73 A CA -0.618 51.486 52.037 0.112 0.000 0.785 73 A CB 1.013 20.123 19.000 0.184 0.000 1.221 73 A HN 1.341 nan 8.150 nan 0.000 0.463 74 T N -1.316 113.269 114.554 0.052 0.000 2.912 74 T HA 0.687 5.037 4.350 -0.000 0.000 0.299 74 T C -1.137 173.593 174.700 0.050 0.000 1.052 74 T CA -0.724 61.396 62.100 0.034 0.000 0.996 74 T CB 1.330 70.215 68.868 0.029 0.000 1.070 74 T HN 1.581 nan 8.240 nan 0.000 0.465 75 V N 1.554 121.496 119.914 0.047 0.000 2.888 75 V HA 0.827 4.947 4.120 -0.000 0.000 0.309 75 V C -1.167 174.977 176.094 0.083 0.000 1.114 75 V CA -0.258 62.086 62.300 0.073 0.000 0.940 75 V CB 2.410 34.281 31.823 0.080 0.000 1.021 75 V HN 1.260 nan 8.190 nan 0.000 0.426 76 S N 4.582 120.349 115.700 0.111 0.000 2.569 76 S HA 0.821 5.291 4.470 -0.000 0.000 0.280 76 S C -1.973 172.768 174.600 0.235 0.000 1.111 76 S CA -0.475 57.805 58.200 0.132 0.000 0.887 76 S CB 1.948 65.192 63.200 0.073 0.000 1.095 76 S HN 0.835 nan 8.310 nan 0.000 0.476 77 Y N 1.106 121.441 120.300 0.058 0.000 2.442 77 Y HA 0.323 4.873 4.550 -0.000 0.000 0.330 77 Y C -1.780 174.163 175.900 0.071 0.000 1.100 77 Y CA -0.926 57.211 58.100 0.062 0.000 1.034 77 Y CB 1.158 39.664 38.460 0.075 0.000 1.285 77 Y HN 0.557 nan 8.280 nan 0.000 0.440 78 D N 4.383 124.523 120.400 -0.433 0.000 2.343 78 D HA 0.436 5.076 4.640 -0.000 0.000 0.255 78 D C -1.006 175.084 176.300 -0.350 0.000 1.187 78 D CA 0.588 54.409 54.000 -0.299 0.000 0.875 78 D CB 1.695 42.330 40.800 -0.275 0.000 1.136 78 D HN 0.350 nan 8.370 nan 0.000 0.469 79 V N 2.414 122.306 119.914 -0.037 0.000 2.924 79 V HA 0.187 4.307 4.120 -0.000 0.000 0.300 79 V C -1.732 174.446 176.094 0.141 0.000 1.227 79 V CA -0.858 61.477 62.300 0.058 0.000 0.954 79 V CB 2.568 34.514 31.823 0.204 0.000 1.055 79 V HN 0.348 nan 8.190 nan 0.000 0.429 80 D N 5.298 125.735 120.400 0.062 0.000 2.428 80 D HA 0.323 4.963 4.640 -0.000 0.000 0.221 80 D C 1.187 177.476 176.300 -0.018 0.000 1.123 80 D CA -0.131 53.894 54.000 0.042 0.000 0.869 80 D CB 1.250 42.026 40.800 -0.040 0.000 1.032 80 D HN 0.579 nan 8.370 nan 0.000 0.506 81 L N 2.563 123.786 121.223 -0.001 0.000 2.187 81 L HA -0.187 4.152 4.340 -0.000 0.000 0.213 81 L C 1.594 178.283 176.870 -0.300 0.000 1.100 81 L CA 1.212 55.992 54.840 -0.099 0.000 0.765 81 L CB -0.328 41.645 42.059 -0.143 0.000 0.904 81 L HN 0.423 nan 8.230 nan 0.000 0.437 82 D N -1.576 118.460 120.400 -0.607 0.000 2.350 82 D HA -0.169 4.471 4.640 -0.000 0.000 0.216 82 D C 1.390 177.154 176.300 -0.893 0.000 0.968 82 D CA 0.729 53.789 54.000 -1.567 0.000 0.894 82 D CB -0.270 39.615 40.800 -1.525 0.000 0.909 82 D HN 0.234 nan 8.370 nan 0.000 0.520 83 N N -0.430 118.032 118.700 -0.396 0.000 2.205 83 N HA 0.090 4.830 4.740 -0.000 0.000 0.201 83 N C 0.802 176.274 175.510 -0.064 0.000 1.128 83 N CA 0.145 53.081 53.050 -0.189 0.000 0.867 83 N CB 1.554 39.966 38.487 -0.126 0.000 0.996 83 N HN 0.199 nan 8.380 nan 0.000 0.503 84 V N 0.011 119.900 119.914 -0.042 0.000 2.996 84 V HA 0.273 4.393 4.120 -0.000 0.000 0.235 84 V C 0.784 176.941 176.094 0.106 0.000 1.205 84 V CA 0.435 62.762 62.300 0.044 0.000 1.225 84 V CB 0.611 32.468 31.823 0.056 0.000 0.995 84 V HN -0.015 nan 8.190 nan 0.000 0.484 85 L N 1.970 123.285 121.223 0.155 0.000 2.352 85 L HA 0.478 4.818 4.340 -0.000 0.000 0.269 85 L C -2.311 174.834 176.870 0.458 0.000 1.034 85 L CA -1.843 53.150 54.840 0.256 0.000 0.806 85 L CB 1.375 43.583 42.059 0.248 0.000 1.244 85 L HN 0.083 nan 8.230 nan 0.000 0.447 86 P HA 0.071 nan 4.420 nan 0.000 0.274 86 P C -0.195 177.218 177.300 0.189 0.000 1.246 86 P CA -0.427 62.858 63.100 0.308 0.000 0.795 86 P CB 0.565 32.370 31.700 0.174 0.000 1.006 87 E N -0.006 120.058 120.200 -0.227 0.000 2.118 87 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 87 E C -0.197 176.099 176.600 -0.506 0.000 0.992 87 E CA 1.183 57.002 56.400 -0.967 0.000 0.804 87 E CB -0.367 28.750 29.700 -0.973 0.000 0.741 87 E HN 0.429 nan 8.360 nan 0.000 0.458 88 W N 1.084 122.270 121.300 -0.190 0.000 2.520 88 W HA 0.425 5.085 4.660 -0.000 0.000 0.323 88 W C -0.111 176.376 176.519 -0.053 0.000 1.062 88 W CA -0.702 56.571 57.345 -0.120 0.000 1.215 88 W CB 1.762 31.117 29.460 -0.176 0.000 1.340 88 W HN -0.067 nan 8.180 nan 0.000 0.516 89 V N 0.064 120.096 119.914 0.197 0.000 3.112 89 V HA 0.686 4.806 4.120 -0.000 0.000 0.310 89 V C -0.930 175.208 176.094 0.074 0.000 1.364 89 V CA -1.749 60.613 62.300 0.103 0.000 1.058 89 V CB 2.174 34.021 31.823 0.040 0.000 1.079 89 V HN 0.535 nan 8.190 nan 0.000 0.463 90 R N -0.066 120.428 120.500 -0.011 0.000 2.744 90 R HA 0.834 5.174 4.340 -0.000 0.000 0.279 90 R C -1.302 174.873 176.300 -0.208 0.000 0.977 90 R CA -0.498 55.571 56.100 -0.053 0.000 0.906 90 R CB 2.364 32.634 30.300 -0.050 0.000 1.197 90 R HN 1.049 nan 8.270 nan 0.000 0.463 91 V N -1.095 118.673 119.914 -0.243 0.000 2.715 91 V HA 1.024 5.144 4.120 -0.000 0.000 0.310 91 V C -0.003 175.893 176.094 -0.330 0.000 1.054 91 V CA -0.401 61.628 62.300 -0.451 0.000 0.928 91 V CB 1.690 33.225 31.823 -0.480 0.000 1.007 91 V HN 0.926 nan 8.190 nan 0.000 0.437 92 G N 2.036 110.321 108.800 -0.857 0.000 2.548 92 G HA2 0.628 4.588 3.960 -0.000 0.000 0.301 92 G HA3 0.628 4.588 3.960 -0.000 0.000 0.301 92 G C -1.939 172.436 174.900 -0.874 0.000 1.349 92 G CA -0.996 43.679 45.100 -0.709 0.000 0.792 92 G HN 0.882 nan 8.290 nan 0.000 0.481 93 L N 0.377 121.252 121.223 -0.580 0.000 2.362 93 L HA 0.799 5.139 4.340 -0.000 0.000 0.271 93 L C -0.051 176.779 176.870 -0.066 0.000 1.002 93 L CA -0.874 53.705 54.840 -0.434 0.000 0.818 93 L CB 2.193 43.758 42.059 -0.824 0.000 1.298 93 L HN 0.590 nan 8.230 nan 0.000 0.420 94 S N 1.237 116.904 115.700 -0.055 0.000 2.595 94 S HA 0.963 5.433 4.470 -0.000 0.000 0.281 94 S C -1.385 173.135 174.600 -0.133 0.000 1.117 94 S CA -0.172 57.964 58.200 -0.106 0.000 0.873 94 S CB 2.107 65.160 63.200 -0.245 0.000 1.108 94 S HN 0.829 nan 8.310 nan 0.000 0.477 95 A N 1.536 124.286 122.820 -0.117 0.000 2.612 95 A HA 0.886 5.205 4.320 -0.000 0.000 0.293 95 A C -0.745 176.802 177.584 -0.063 0.000 1.075 95 A CA -0.242 51.748 52.037 -0.079 0.000 0.680 95 A CB 1.167 20.127 19.000 -0.067 0.000 1.279 95 A HN 1.758 nan 8.150 nan 0.000 0.411 96 S N -0.652 115.029 115.700 -0.032 0.000 2.615 96 S HA 0.937 5.407 4.470 -0.000 0.000 0.269 96 S C -0.478 174.119 174.600 -0.005 0.000 1.161 96 S CA 0.115 58.299 58.200 -0.027 0.000 0.817 96 S CB 1.440 64.620 63.200 -0.034 0.000 1.131 96 S HN 2.328 nan 8.310 nan 0.000 0.467 97 T N -2.464 112.081 114.554 -0.015 0.000 2.841 97 T HA 0.912 5.262 4.350 -0.000 0.000 0.296 97 T C 0.298 174.972 174.700 -0.044 0.000 1.166 97 T CA -0.195 61.898 62.100 -0.013 0.000 1.007 97 T CB 1.168 70.034 68.868 -0.004 0.000 1.253 97 T HN 1.463 nan 8.240 nan 0.000 0.511 98 G N -0.168 108.588 108.800 -0.075 0.000 3.420 98 G HA2 0.453 4.413 3.960 -0.000 0.000 0.183 98 G HA3 0.453 4.413 3.960 -0.000 0.000 0.183 98 G C 0.408 175.205 174.900 -0.172 0.000 1.315 98 G CA 0.036 45.065 45.100 -0.119 0.000 0.958 98 G HN 0.814 nan 8.290 nan 0.000 0.745 99 L N -0.351 120.694 121.223 -0.296 0.000 2.093 99 L HA 0.359 4.699 4.340 -0.000 0.000 0.208 99 L C 0.327 176.910 176.870 -0.479 0.000 1.085 99 L CA 0.878 55.453 54.840 -0.441 0.000 0.755 99 L CB -0.632 41.027 42.059 -0.667 0.000 0.904 99 L HN 0.302 nan 8.230 nan 0.000 0.435 100 Y N 0.845 121.053 120.300 -0.154 0.000 2.453 100 Y HA 0.534 5.084 4.550 -0.000 0.000 0.326 100 Y C 0.496 176.352 175.900 -0.074 0.000 1.186 100 Y CA -1.216 56.822 58.100 -0.104 0.000 1.200 100 Y CB 0.838 39.213 38.460 -0.142 0.000 1.247 100 Y HN 0.014 nan 8.280 nan 0.000 0.482 101 K N 0.595 121.085 120.400 0.149 0.000 2.283 101 K HA 0.775 5.095 4.320 -0.000 0.000 0.257 101 K C -1.468 175.188 176.600 0.093 0.000 1.066 101 K CA -0.916 55.422 56.287 0.085 0.000 0.891 101 K CB 2.950 35.480 32.500 0.049 0.000 1.438 101 K HN 0.841 nan 8.250 nan 0.000 0.464 102 E N -0.745 119.500 120.200 0.076 0.000 2.389 102 E HA 0.145 4.495 4.350 -0.000 0.000 0.281 102 E C -1.392 175.254 176.600 0.077 0.000 1.111 102 E CA -0.927 55.524 56.400 0.085 0.000 0.869 102 E CB 0.728 30.494 29.700 0.109 0.000 1.259 102 E HN 0.667 nan 8.360 nan 0.000 0.434 103 T N -0.380 114.226 114.554 0.086 0.000 2.897 103 T HA 0.411 4.761 4.350 -0.000 0.000 0.294 103 T C -0.129 174.634 174.700 0.106 0.000 1.004 103 T CA -0.628 61.520 62.100 0.080 0.000 1.106 103 T CB 0.270 69.188 68.868 0.084 0.000 0.949 103 T HN 0.515 nan 8.240 nan 0.000 0.520 104 N N 1.393 120.140 118.700 0.078 0.000 2.818 104 N HA 0.242 4.982 4.740 -0.000 0.000 0.301 104 N C -0.969 174.580 175.510 0.064 0.000 1.821 104 N CA -0.510 52.590 53.050 0.082 0.000 0.930 104 N CB 0.872 39.376 38.487 0.029 0.000 1.263 104 N HN 0.595 nan 8.380 nan 0.000 0.487 105 T N 1.317 115.940 114.554 0.115 0.000 2.794 105 T HA 0.278 4.628 4.350 -0.000 0.000 0.296 105 T C 0.227 175.018 174.700 0.151 0.000 0.949 105 T CA -0.096 62.061 62.100 0.095 0.000 1.101 105 T CB 1.006 69.939 68.868 0.109 0.000 0.905 105 T HN 0.101 nan 8.240 nan 0.000 0.516 106 I N 4.523 125.128 120.570 0.058 0.000 2.339 106 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 106 I C 0.968 177.214 176.117 0.216 0.000 0.994 106 I CA -0.501 60.879 61.300 0.134 0.000 1.191 106 I CB 1.370 39.331 38.000 -0.065 0.000 1.343 106 I HN 0.655 nan 8.210 nan 0.000 0.458 107 L N 4.136 125.566 121.223 0.345 0.000 2.416 107 L HA 0.121 4.461 4.340 -0.000 0.000 0.216 107 L C 0.607 177.790 176.870 0.522 0.000 1.098 107 L CA 0.443 55.510 54.840 0.377 0.000 0.840 107 L CB -0.084 42.122 42.059 0.246 0.000 0.981 107 L HN 0.759 nan 8.230 nan 0.000 0.462 108 S N -2.194 113.858 115.700 0.586 0.000 2.552 108 S HA 0.500 4.970 4.470 -0.000 0.000 0.272 108 S C -2.107 172.947 174.600 0.758 0.000 1.150 108 S CA -0.741 57.799 58.200 0.567 0.000 0.849 108 S CB 2.246 65.647 63.200 0.335 0.000 1.113 108 S HN 0.166 nan 8.310 nan 0.000 0.458 109 W N 2.575 124.188 121.300 0.522 0.000 3.615 109 W HA 0.676 5.336 4.660 -0.000 0.000 0.319 109 W C -1.310 175.480 176.519 0.451 0.000 1.172 109 W CA -0.239 57.448 57.345 0.570 0.000 1.240 109 W CB 1.513 31.412 29.460 0.732 0.000 1.313 109 W HN 1.291 nan 8.180 nan 0.000 0.487 110 S N 4.749 120.589 115.700 0.234 0.000 2.570 110 S HA 0.910 5.380 4.470 -0.000 0.000 0.286 110 S C -1.552 172.783 174.600 -0.441 0.000 1.099 110 S CA -0.644 57.402 58.200 -0.255 0.000 0.913 110 S CB 2.750 65.905 63.200 -0.076 0.000 1.085 110 S HN 0.745 nan 8.310 nan 0.000 0.480 111 F N 0.332 119.597 119.950 -1.141 0.000 2.650 111 F HA 0.651 5.178 4.527 -0.000 0.000 0.310 111 F C -1.496 173.924 175.800 -0.634 0.000 1.112 111 F CA -0.006 57.456 58.000 -0.896 0.000 0.986 111 F CB 1.961 40.188 39.000 -1.290 0.000 1.285 111 F HN 0.763 nan 8.300 nan 0.000 0.440 112 T N 3.489 117.406 114.554 -1.061 0.000 2.971 112 T HA 0.543 4.893 4.350 -0.000 0.000 0.304 112 T C -1.509 172.718 174.700 -0.789 0.000 1.038 112 T CA -0.762 60.968 62.100 -0.618 0.000 1.007 112 T CB 1.619 70.345 68.868 -0.238 0.000 1.055 112 T HN 0.616 nan 8.240 nan 0.000 0.451 113 S N 2.497 117.954 115.700 -0.404 0.000 2.538 113 S HA 0.719 5.189 4.470 -0.000 0.000 0.288 113 S C -1.449 173.143 174.600 -0.013 0.000 1.108 113 S CA -0.789 57.331 58.200 -0.133 0.000 0.971 113 S CB 0.746 64.021 63.200 0.125 0.000 1.041 113 S HN 0.587 nan 8.310 nan 0.000 0.483 114 K N 3.187 123.595 120.400 0.012 0.000 2.468 114 K HA 0.566 4.886 4.320 -0.000 0.000 0.252 114 K C -1.573 175.027 176.600 0.001 0.000 0.932 114 K CA -0.665 55.622 56.287 -0.001 0.000 0.794 114 K CB 2.077 34.560 32.500 -0.028 0.000 1.241 114 K HN 0.518 nan 8.250 nan 0.000 0.428 115 L N 2.749 123.958 121.223 -0.023 0.000 2.404 115 L HA 0.400 4.740 4.340 -0.000 0.000 0.272 115 L C -0.930 175.908 176.870 -0.054 0.000 0.980 115 L CA -0.676 54.128 54.840 -0.060 0.000 0.836 115 L CB 1.864 43.836 42.059 -0.146 0.000 1.238 115 L HN 0.489 nan 8.230 nan 0.000 0.408 116 K N 2.642 123.005 120.400 -0.061 0.000 2.265 116 K HA 0.324 4.643 4.320 -0.000 0.000 0.267 116 K C -0.116 176.437 176.600 -0.077 0.000 0.994 116 K CA -0.279 55.968 56.287 -0.067 0.000 0.860 116 K CB 1.687 34.130 32.500 -0.095 0.000 1.099 116 K HN 0.493 nan 8.250 nan 0.000 0.448 117 S N 2.586 118.263 115.700 -0.040 0.000 2.558 117 S HA -0.048 4.422 4.470 -0.000 0.000 0.288 117 S C 0.888 175.474 174.600 -0.024 0.000 1.318 117 S CA 0.024 58.218 58.200 -0.009 0.000 1.056 117 S CB 0.524 63.748 63.200 0.041 0.000 0.853 117 S HN 0.826 nan 8.310 nan 0.000 0.505 118 N N 1.756 120.464 118.700 0.014 0.000 2.424 118 N HA -0.007 4.733 4.740 -0.000 0.000 0.178 118 N C 1.676 177.299 175.510 0.190 0.000 1.060 118 N CA 1.093 54.169 53.050 0.043 0.000 0.901 118 N CB 0.055 38.564 38.487 0.036 0.000 0.979 118 N HN 0.587 nan 8.380 nan 0.000 0.451 119 S N -2.059 113.732 115.700 0.151 0.000 2.412 119 S HA -0.032 4.438 4.470 -0.000 0.000 0.223 119 S C 1.831 176.511 174.600 0.134 0.000 1.048 119 S CA 1.132 59.408 58.200 0.127 0.000 0.954 119 S CB -0.654 62.593 63.200 0.078 0.000 0.840 119 S HN 0.354 nan 8.310 nan 0.000 0.503 120 T N -3.212 111.429 114.554 0.145 0.000 3.001 120 T HA 0.255 4.605 4.350 -0.000 0.000 0.251 120 T C 0.359 175.177 174.700 0.198 0.000 1.040 120 T CA 0.526 62.693 62.100 0.113 0.000 0.985 120 T CB -0.459 68.454 68.868 0.075 0.000 1.011 120 T HN 0.388 nan 8.240 nan 0.000 0.509 121 H N 0.614 119.689 119.070 0.008 0.000 3.179 121 H HA -0.107 4.449 4.556 -0.000 0.000 0.250 121 H C 0.026 175.355 175.328 0.002 0.000 1.142 121 H CA 0.806 56.856 56.048 0.003 0.000 1.165 121 H CB -2.032 27.730 29.762 0.001 0.000 1.253 121 H HN 0.654 nan 8.280 nan 0.000 0.325 122 E N 0.026 120.285 120.200 0.098 0.000 2.318 122 E HA 0.461 4.811 4.350 -0.000 0.000 0.265 122 E C 0.222 176.839 176.600 0.027 0.000 1.069 122 E CA -0.123 56.311 56.400 0.056 0.000 0.893 122 E CB 1.097 30.829 29.700 0.053 0.000 1.076 122 E HN 0.179 nan 8.360 nan 0.000 0.414 123 T N 1.815 116.381 114.554 0.019 0.000 2.885 123 T HA 0.413 4.763 4.350 -0.000 0.000 0.285 123 T C -0.562 174.151 174.700 0.022 0.000 1.019 123 T CA -0.928 61.176 62.100 0.007 0.000 1.010 123 T CB 0.955 69.819 68.868 -0.006 0.000 1.022 123 T HN 0.247 nan 8.240 nan 0.000 0.466 124 N N 0.762 119.476 118.700 0.023 0.000 2.361 124 N HA 0.794 5.534 4.740 -0.000 0.000 0.302 124 N C -1.026 174.510 175.510 0.044 0.000 1.074 124 N CA -0.481 52.599 53.050 0.050 0.000 0.850 124 N CB 1.811 40.340 38.487 0.070 0.000 1.228 124 N HN 0.902 nan 8.380 nan 0.000 0.491 125 A N 0.925 123.783 122.820 0.063 0.000 2.587 125 A HA 0.793 5.113 4.320 -0.000 0.000 0.293 125 A C -1.928 175.716 177.584 0.100 0.000 1.087 125 A CA -0.476 51.596 52.037 0.059 0.000 0.692 125 A CB 1.263 20.277 19.000 0.023 0.000 1.291 125 A HN 0.526 nan 8.150 nan 0.000 0.407 126 L N 0.886 122.172 121.223 0.106 0.000 2.455 126 L HA 0.831 5.171 4.340 -0.000 0.000 0.264 126 L C -1.242 175.689 176.870 0.101 0.000 0.968 126 L CA -0.030 54.901 54.840 0.153 0.000 0.827 126 L CB 2.127 44.337 42.059 0.250 0.000 1.317 126 L HN 1.037 nan 8.230 nan 0.000 0.407 127 H N 3.993 123.040 119.070 -0.038 0.000 2.954 127 H HA 0.731 5.287 4.556 -0.000 0.000 0.361 127 H C -1.910 173.314 175.328 -0.172 0.000 1.122 127 H CA -0.608 55.329 56.048 -0.185 0.000 1.217 127 H CB 1.438 31.098 29.762 -0.171 0.000 1.776 127 H HN 0.538 nan 8.280 nan 0.000 0.533 128 F N 3.200 122.472 119.950 -1.130 0.000 2.601 128 F HA 0.614 5.141 4.527 -0.000 0.000 0.309 128 F C -1.750 173.329 175.800 -1.202 0.000 1.089 128 F CA -1.361 55.973 58.000 -1.111 0.000 0.940 128 F CB 1.744 40.008 39.000 -1.226 0.000 1.273 128 F HN 0.613 nan 8.300 nan 0.000 0.450 129 M N 4.049 123.229 119.600 -0.700 0.000 2.271 129 M HA 0.616 5.096 4.480 -0.000 0.000 0.285 129 M C -2.541 173.485 176.300 -0.457 0.000 1.059 129 M CA -0.349 54.680 55.300 -0.452 0.000 0.940 129 M CB 1.659 34.135 32.600 -0.206 0.000 1.636 129 M HN 0.673 nan 8.290 nan 0.000 0.460 130 F N 4.070 124.002 119.950 -0.030 0.000 2.403 130 F HA 0.446 4.973 4.527 -0.000 0.000 0.355 130 F C 0.667 176.343 175.800 -0.206 0.000 1.119 130 F CA -0.600 57.266 58.000 -0.225 0.000 1.007 130 F CB 1.107 39.852 39.000 -0.425 0.000 1.194 130 F HN 0.617 nan 8.300 nan 0.000 0.443 131 N N 1.799 120.492 118.700 -0.012 0.000 2.220 131 N HA 0.036 4.776 4.740 -0.000 0.000 0.195 131 N C -0.429 175.086 175.510 0.009 0.000 1.123 131 N CA 0.299 53.371 53.050 0.036 0.000 0.874 131 N CB 0.829 39.343 38.487 0.044 0.000 0.995 131 N HN 0.649 nan 8.380 nan 0.000 0.498 132 Q N -0.237 119.493 119.800 -0.116 0.000 2.327 132 Q HA 0.316 4.655 4.340 -0.000 0.000 0.265 132 Q C -1.817 174.066 176.000 -0.195 0.000 0.993 132 Q CA -0.430 55.346 55.803 -0.044 0.000 0.885 132 Q CB 1.219 29.979 28.738 0.037 0.000 1.379 132 Q HN -0.123 nan 8.270 nan 0.000 0.408 133 F N 0.898 120.913 119.950 0.109 0.000 2.450 133 F HA 0.562 5.089 4.527 -0.000 0.000 0.332 133 F C 0.329 176.153 175.800 0.040 0.000 1.093 133 F CA -0.449 57.579 58.000 0.048 0.000 1.003 133 F CB 2.208 41.210 39.000 0.004 0.000 1.151 133 F HN 0.360 nan 8.300 nan 0.000 0.474 134 S N 2.173 117.981 115.700 0.181 0.000 2.690 134 S HA 0.195 4.664 4.470 -0.000 0.000 0.291 134 S C 1.099 175.755 174.600 0.092 0.000 1.138 134 S CA -1.054 57.214 58.200 0.112 0.000 1.013 134 S CB 1.571 64.817 63.200 0.076 0.000 1.053 134 S HN 0.665 nan 8.310 nan 0.000 0.539 135 K N 1.080 121.518 120.400 0.063 0.000 2.152 135 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 135 K C -0.180 176.438 176.600 0.030 0.000 1.048 135 K CA 1.775 58.087 56.287 0.042 0.000 0.933 135 K CB -0.426 32.093 32.500 0.031 0.000 0.721 135 K HN 0.581 nan 8.250 nan 0.000 0.447 136 D N 1.003 121.420 120.400 0.029 0.000 2.502 136 D HA 0.065 4.705 4.640 -0.000 0.000 0.301 136 D C -1.134 175.175 176.300 0.015 0.000 1.202 136 D CA -0.359 53.650 54.000 0.015 0.000 0.878 136 D CB 0.537 41.340 40.800 0.005 0.000 1.062 136 D HN 0.007 nan 8.370 nan 0.000 0.499 137 Q N 2.227 122.042 119.800 0.025 0.000 2.513 137 Q HA 0.121 4.461 4.340 -0.000 0.000 0.227 137 Q C 0.860 176.855 176.000 -0.008 0.000 1.257 137 Q CA 0.223 56.041 55.803 0.025 0.000 0.915 137 Q CB 0.389 29.148 28.738 0.035 0.000 1.507 137 Q HN 0.281 nan 8.270 nan 0.000 0.543 138 K N 1.225 121.602 120.400 -0.038 0.000 2.281 138 K HA -0.154 4.166 4.320 -0.000 0.000 0.203 138 K C 0.276 176.758 176.600 -0.197 0.000 1.046 138 K CA 1.349 57.567 56.287 -0.115 0.000 0.938 138 K CB 0.246 32.658 32.500 -0.148 0.000 0.737 138 K HN 0.619 nan 8.250 nan 0.000 0.458 139 D N 0.044 120.381 120.400 -0.104 0.000 2.325 139 D HA 0.030 4.670 4.640 -0.000 0.000 0.225 139 D C 0.138 176.403 176.300 -0.059 0.000 1.096 139 D CA 0.148 54.062 54.000 -0.145 0.000 0.844 139 D CB -0.048 40.749 40.800 -0.004 0.000 0.925 139 D HN 0.046 nan 8.370 nan 0.000 0.513 140 L N 0.292 121.521 121.223 0.010 0.000 2.381 140 L HA 0.477 4.817 4.340 -0.000 0.000 0.268 140 L C -0.491 176.428 176.870 0.081 0.000 0.997 140 L CA -1.045 53.823 54.840 0.046 0.000 0.818 140 L CB 2.666 44.726 42.059 0.001 0.000 1.310 140 L HN -0.180 nan 8.230 nan 0.000 0.416 141 I N 4.210 124.823 120.570 0.071 0.000 2.328 141 I HA 0.309 4.479 4.170 -0.000 0.000 0.287 141 I C -0.412 175.717 176.117 0.020 0.000 1.012 141 I CA -0.326 61.001 61.300 0.044 0.000 1.195 141 I CB 1.059 39.048 38.000 -0.019 0.000 1.350 141 I HN 0.307 nan 8.210 nan 0.000 0.464 142 L N 7.057 128.284 121.223 0.007 0.000 2.312 142 L HA 0.475 4.815 4.340 -0.000 0.000 0.281 142 L C -0.212 176.646 176.870 -0.020 0.000 1.070 142 L CA -0.507 54.324 54.840 -0.015 0.000 0.805 142 L CB 1.017 43.061 42.059 -0.025 0.000 1.174 142 L HN 0.573 nan 8.230 nan 0.000 0.434 143 Q N 1.224 121.006 119.800 -0.030 0.000 2.413 143 Q HA 0.608 4.948 4.340 -0.000 0.000 0.276 143 Q C 0.377 176.348 176.000 -0.049 0.000 1.099 143 Q CA -0.298 55.483 55.803 -0.037 0.000 0.814 143 Q CB 2.560 31.275 28.738 -0.039 0.000 1.379 143 Q HN 0.818 nan 8.270 nan 0.000 0.436 144 G N 1.890 110.660 108.800 -0.049 0.000 2.583 144 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.292 144 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.292 144 G C -0.014 174.859 174.900 -0.046 0.000 1.203 144 G CA 0.424 45.493 45.100 -0.051 0.000 0.987 144 G HN 0.750 nan 8.290 nan 0.000 0.554 145 D N 1.971 122.341 120.400 -0.049 0.000 2.349 145 D HA 0.402 5.042 4.640 -0.000 0.000 0.224 145 D C 1.531 177.801 176.300 -0.049 0.000 1.029 145 D CA 0.950 54.924 54.000 -0.044 0.000 0.879 145 D CB -0.310 40.466 40.800 -0.041 0.000 0.906 145 D HN 0.874 nan 8.370 nan 0.000 0.528 146 A N 1.067 123.851 122.820 -0.060 0.000 2.540 146 A HA 0.379 4.699 4.320 -0.000 0.000 0.239 146 A C 0.826 178.370 177.584 -0.066 0.000 1.061 146 A CA 0.224 52.216 52.037 -0.075 0.000 0.758 146 A CB 0.038 18.985 19.000 -0.089 0.000 0.991 146 A HN 0.181 nan 8.150 nan 0.000 0.502 147 T N -0.787 113.722 114.554 -0.076 0.000 2.883 147 T HA 0.808 5.158 4.350 -0.000 0.000 0.301 147 T C -0.437 174.216 174.700 -0.078 0.000 1.158 147 T CA -0.057 62.008 62.100 -0.059 0.000 1.007 147 T CB 1.666 70.512 68.868 -0.037 0.000 1.186 147 T HN 1.380 nan 8.240 nan 0.000 0.499 148 T N -2.231 112.296 114.554 -0.044 0.000 2.906 148 T HA 0.810 5.160 4.350 -0.000 0.000 0.295 148 T C 0.839 175.556 174.700 0.028 0.000 1.061 148 T CA -0.012 62.074 62.100 -0.023 0.000 1.000 148 T CB 1.368 70.246 68.868 0.016 0.000 1.103 148 T HN 1.983 nan 8.240 nan 0.000 0.486 149 G N 1.132 109.971 108.800 0.065 0.000 2.909 149 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.198 149 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.198 149 G C 0.270 175.209 174.900 0.065 0.000 1.124 149 G CA -0.142 44.999 45.100 0.068 0.000 0.796 149 G HN 1.079 nan 8.290 nan 0.000 0.489 150 T N 2.993 117.575 114.554 0.046 0.000 2.738 150 T HA 0.373 4.723 4.350 -0.000 0.000 0.277 150 T C 0.493 175.232 174.700 0.065 0.000 0.981 150 T CA 1.129 63.257 62.100 0.045 0.000 1.211 150 T CB 0.222 69.108 68.868 0.031 0.000 0.932 150 T HN 0.487 nan 8.240 nan 0.000 0.522 151 D N 2.593 123.033 120.400 0.067 0.000 2.882 151 D HA -0.211 4.429 4.640 -0.000 0.000 0.229 151 D C 1.219 177.585 176.300 0.110 0.000 1.167 151 D CA 1.496 55.542 54.000 0.078 0.000 0.759 151 D CB -1.243 39.601 40.800 0.073 0.000 1.088 151 D HN 1.178 nan 8.370 nan 0.000 0.425 152 G N -0.463 108.412 108.800 0.125 0.000 2.179 152 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.257 152 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.257 152 G C 0.245 175.323 174.900 0.297 0.000 1.010 152 G CA 0.597 45.807 45.100 0.183 0.000 0.736 152 G HN 0.453 nan 8.290 nan 0.000 0.513 153 N N -0.853 117.978 118.700 0.218 0.000 2.471 153 N HA 0.678 5.418 4.740 -0.000 0.000 0.288 153 N C -0.529 174.947 175.510 -0.056 0.000 1.220 153 N CA -0.733 52.431 53.050 0.190 0.000 0.893 153 N CB 1.688 40.245 38.487 0.116 0.000 1.256 153 N HN 0.301 nan 8.380 nan 0.000 0.534 154 L N 0.968 121.958 121.223 -0.389 0.000 2.280 154 L HA 0.362 4.702 4.340 -0.000 0.000 0.287 154 L C -0.558 176.144 176.870 -0.280 0.000 1.023 154 L CA -0.215 54.278 54.840 -0.578 0.000 0.819 154 L CB 0.590 41.913 42.059 -1.226 0.000 1.212 154 L HN 0.287 nan 8.230 nan 0.000 0.420 155 E N 6.187 126.285 120.200 -0.170 0.000 2.014 155 E HA 0.167 4.517 4.350 -0.000 0.000 0.275 155 E C 0.857 177.393 176.600 -0.106 0.000 0.997 155 E CA -0.148 56.196 56.400 -0.095 0.000 0.804 155 E CB 1.464 31.135 29.700 -0.049 0.000 1.090 155 E HN 0.791 nan 8.360 nan 0.000 0.401 156 L N 1.462 122.619 121.223 -0.110 0.000 2.083 156 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 156 L C 1.383 178.208 176.870 -0.074 0.000 1.083 156 L CA 1.246 56.020 54.840 -0.110 0.000 0.752 156 L CB -0.287 41.698 42.059 -0.123 0.000 0.899 156 L HN 0.394 nan 8.230 nan 0.000 0.433 157 T N -3.173 111.352 114.554 -0.049 0.000 2.942 157 T HA 0.361 4.711 4.350 -0.000 0.000 0.289 157 T C -0.103 174.582 174.700 -0.024 0.000 1.044 157 T CA -0.928 61.151 62.100 -0.035 0.000 1.023 157 T CB 2.083 70.938 68.868 -0.021 0.000 1.123 157 T HN -0.018 nan 8.240 nan 0.000 0.512 158 R N 0.709 121.196 120.500 -0.022 0.000 2.538 158 R HA 0.427 4.767 4.340 -0.000 0.000 0.282 158 R C -1.135 175.162 176.300 -0.005 0.000 1.009 158 R CA 0.080 56.170 56.100 -0.016 0.000 1.063 158 R CB -0.201 30.088 30.300 -0.017 0.000 0.945 158 R HN 0.559 nan 8.270 nan 0.000 0.414 159 V N 3.445 123.358 119.914 -0.002 0.000 2.971 159 V HA 0.232 4.352 4.120 -0.000 0.000 0.309 159 V C -0.171 175.927 176.094 0.006 0.000 1.130 159 V CA -0.822 61.481 62.300 0.006 0.000 0.964 159 V CB 2.216 34.046 31.823 0.012 0.000 1.029 159 V HN 1.029 nan 8.190 nan 0.000 0.427 160 S N 1.652 117.358 115.700 0.009 0.000 2.634 160 S HA 0.164 4.634 4.470 -0.000 0.000 0.261 160 S C 1.540 176.146 174.600 0.011 0.000 1.271 160 S CA 0.280 58.485 58.200 0.008 0.000 0.985 160 S CB 1.167 64.372 63.200 0.009 0.000 0.968 160 S HN 1.361 nan 8.310 nan 0.000 0.568 161 S N 1.083 116.788 115.700 0.010 0.000 2.419 161 S HA -0.229 4.241 4.470 -0.000 0.000 0.235 161 S C 1.325 175.934 174.600 0.015 0.000 1.019 161 S CA 1.337 59.544 58.200 0.012 0.000 0.982 161 S CB -1.194 62.013 63.200 0.010 0.000 0.789 161 S HN 0.950 nan 8.310 nan 0.000 0.490 162 N N 0.790 119.499 118.700 0.015 0.000 2.415 162 N HA 0.333 5.073 4.740 -0.000 0.000 0.176 162 N C 1.269 176.792 175.510 0.021 0.000 1.042 162 N CA 0.780 53.841 53.050 0.017 0.000 0.902 162 N CB -0.358 38.138 38.487 0.015 0.000 0.986 162 N HN 0.600 nan 8.380 nan 0.000 0.447 163 G N -1.136 107.677 108.800 0.021 0.000 2.164 163 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.154 163 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.154 163 G C -0.327 174.590 174.900 0.027 0.000 1.014 163 G CA -0.027 45.089 45.100 0.026 0.000 0.683 163 G HN 0.512 nan 8.290 nan 0.000 0.500 164 S N 2.499 118.212 115.700 0.022 0.000 2.499 164 S HA 0.612 5.082 4.470 -0.000 0.000 0.275 164 S C -1.747 172.866 174.600 0.022 0.000 1.257 164 S CA -0.953 57.260 58.200 0.022 0.000 1.050 164 S CB 1.166 64.376 63.200 0.018 0.000 0.937 164 S HN 0.294 nan 8.310 nan 0.000 0.490 165 P HA 0.195 nan 4.420 nan 0.000 0.275 165 P C -1.082 176.229 177.300 0.019 0.000 1.228 165 P CA -0.427 62.689 63.100 0.027 0.000 0.786 165 P CB 0.657 32.381 31.700 0.040 0.000 0.927 166 Q N 0.962 120.768 119.800 0.010 0.000 2.301 166 Q HA 0.540 4.879 4.340 -0.000 0.000 0.267 166 Q C 0.616 176.613 176.000 -0.006 0.000 1.035 166 Q CA -0.599 55.204 55.803 0.001 0.000 0.856 166 Q CB 2.047 30.781 28.738 -0.006 0.000 1.337 166 Q HN 0.555 nan 8.270 nan 0.000 0.450 167 G N -0.138 108.652 108.800 -0.017 0.000 2.547 167 G HA2 0.322 4.281 3.960 -0.000 0.000 0.291 167 G HA3 0.322 4.281 3.960 -0.000 0.000 0.291 167 G C -0.313 174.562 174.900 -0.042 0.000 1.211 167 G CA -0.416 44.664 45.100 -0.034 0.000 0.950 167 G HN 0.639 nan 8.290 nan 0.000 0.504 168 S N -1.690 113.977 115.700 -0.055 0.000 3.559 168 S HA -0.164 4.306 4.470 -0.000 0.000 0.369 168 S C 0.326 174.900 174.600 -0.042 0.000 0.987 168 S CA 1.005 59.173 58.200 -0.053 0.000 1.187 168 S CB -1.507 61.661 63.200 -0.053 0.000 0.914 168 S HN 1.106 nan 8.310 nan 0.000 0.480 169 S N -0.339 115.338 115.700 -0.038 0.000 2.536 169 S HA 0.838 5.308 4.470 -0.000 0.000 0.298 169 S C -0.712 173.863 174.600 -0.042 0.000 1.083 169 S CA -0.262 57.916 58.200 -0.037 0.000 0.995 169 S CB 2.170 65.352 63.200 -0.029 0.000 1.058 169 S HN 0.876 nan 8.310 nan 0.000 0.488 170 V N 3.018 122.902 119.914 -0.050 0.000 2.891 170 V HA 0.905 5.025 4.120 -0.000 0.000 0.304 170 V C -0.270 175.782 176.094 -0.070 0.000 1.171 170 V CA 0.444 62.706 62.300 -0.063 0.000 0.943 170 V CB 1.514 33.294 31.823 -0.071 0.000 1.037 170 V HN 1.196 nan 8.190 nan 0.000 0.427 171 G N 5.609 114.360 108.800 -0.082 0.000 2.720 171 G HA2 0.801 4.761 3.960 -0.000 0.000 0.295 171 G HA3 0.801 4.761 3.960 -0.000 0.000 0.295 171 G C -1.738 173.104 174.900 -0.095 0.000 1.437 171 G CA -0.875 44.175 45.100 -0.083 0.000 0.886 171 G HN 0.809 nan 8.290 nan 0.000 0.509 172 R N -0.697 119.756 120.500 -0.078 0.000 2.799 172 R HA 0.814 5.154 4.340 -0.000 0.000 0.270 172 R C -1.219 175.060 176.300 -0.036 0.000 1.010 172 R CA -1.028 55.044 56.100 -0.047 0.000 0.916 172 R CB 2.538 32.834 30.300 -0.007 0.000 1.228 172 R HN 0.912 nan 8.270 nan 0.000 0.469 173 A N 1.948 124.747 122.820 -0.036 0.000 2.375 173 A HA 0.649 4.969 4.320 -0.000 0.000 0.295 173 A C -1.448 176.158 177.584 0.037 0.000 1.066 173 A CA -0.586 51.436 52.037 -0.025 0.000 0.722 173 A CB 0.936 19.881 19.000 -0.090 0.000 1.206 173 A HN 0.392 nan 8.150 nan 0.000 0.435 174 L N 1.929 123.210 121.223 0.097 0.000 2.346 174 L HA 0.587 4.927 4.340 -0.000 0.000 0.274 174 L C -0.193 176.796 176.870 0.199 0.000 1.007 174 L CA -0.426 54.488 54.840 0.124 0.000 0.818 174 L CB 1.404 43.477 42.059 0.023 0.000 1.284 174 L HN 0.694 nan 8.230 nan 0.000 0.424 175 F N 0.948 120.939 119.950 0.069 0.000 2.529 175 F HA 0.033 4.560 4.527 -0.000 0.000 0.365 175 F C 1.093 176.878 175.800 -0.025 0.000 1.102 175 F CA 0.070 58.005 58.000 -0.109 0.000 1.271 175 F CB 0.443 39.218 39.000 -0.376 0.000 1.120 175 F HN 0.492 nan 8.300 nan 0.000 0.579 176 Y N 4.270 124.085 120.300 -0.807 0.000 2.165 176 Y HA -0.020 4.529 4.550 -0.000 0.000 0.286 176 Y C 1.248 176.879 175.900 -0.448 0.000 1.155 176 Y CA 1.507 59.271 58.100 -0.561 0.000 1.164 176 Y CB -0.444 37.697 38.460 -0.531 0.000 0.978 176 Y HN 0.582 nan 8.280 nan 0.000 0.513 177 A N 0.941 123.479 122.820 -0.470 0.000 2.363 177 A HA 0.386 4.705 4.320 -0.000 0.000 0.270 177 A C -2.418 175.245 177.584 0.131 0.000 1.121 177 A CA -1.448 50.558 52.037 -0.052 0.000 0.800 177 A CB -0.241 18.840 19.000 0.135 0.000 1.052 177 A HN 0.155 nan 8.150 nan 0.000 0.493 178 P HA 0.304 nan 4.420 nan 0.000 0.270 178 P C -0.840 176.723 177.300 0.438 0.000 1.223 178 P CA -0.090 63.145 63.100 0.225 0.000 0.785 178 P CB 0.747 32.531 31.700 0.140 0.000 0.923 179 V N 1.639 121.791 119.914 0.397 0.000 2.540 179 V HA 0.204 4.324 4.120 -0.000 0.000 0.302 179 V C -0.073 176.029 176.094 0.013 0.000 1.035 179 V CA -0.497 61.973 62.300 0.285 0.000 0.873 179 V CB 1.358 33.302 31.823 0.202 0.000 0.992 179 V HN 0.567 nan 8.190 nan 0.000 0.428 180 H N 3.588 122.346 119.070 -0.520 0.000 3.008 180 H HA 0.236 4.792 4.556 -0.000 0.000 0.268 180 H C 0.882 175.949 175.328 -0.435 0.000 1.323 180 H CA -0.522 54.856 56.048 -1.116 0.000 1.401 180 H CB 0.854 29.828 29.762 -1.315 0.000 1.556 180 H HN 0.659 nan 8.280 nan 0.000 0.502 181 I N 5.829 126.319 120.570 -0.134 0.000 2.546 181 I HA -0.082 4.088 4.170 -0.000 0.000 0.255 181 I C 0.028 176.254 176.117 0.182 0.000 1.163 181 I CA 0.676 62.023 61.300 0.078 0.000 1.457 181 I CB 0.047 38.134 38.000 0.145 0.000 1.092 181 I HN 0.560 nan 8.210 nan 0.000 0.434 182 W N 0.003 121.251 121.300 -0.088 0.000 3.363 182 W HA 0.565 5.225 4.660 -0.000 0.000 0.306 182 W C -1.304 175.091 176.519 -0.206 0.000 1.253 182 W CA -0.879 56.409 57.345 -0.094 0.000 1.195 182 W CB 0.478 29.948 29.460 0.015 0.000 1.366 182 W HN -0.090 nan 8.180 nan 0.000 0.551 183 E N 1.272 121.550 120.200 0.130 0.000 2.287 183 E HA 0.305 4.655 4.350 -0.000 0.000 0.274 183 E C 0.053 176.809 176.600 0.260 0.000 0.896 183 E CA -0.368 56.023 56.400 -0.014 0.000 0.788 183 E CB 2.429 31.928 29.700 -0.334 0.000 1.244 183 E HN 0.368 nan 8.360 nan 0.000 0.408 184 S N 1.440 117.376 115.700 0.394 0.000 2.387 184 S HA -0.178 4.292 4.470 -0.000 0.000 0.230 184 S C 1.415 176.099 174.600 0.140 0.000 1.035 184 S CA 1.623 59.993 58.200 0.284 0.000 1.014 184 S CB -0.153 63.219 63.200 0.286 0.000 0.836 184 S HN 0.624 nan 8.310 nan 0.000 0.466 185 S N 0.756 116.518 115.700 0.103 0.000 2.763 185 S HA 0.611 5.081 4.470 -0.000 0.000 0.237 185 S C 0.104 174.721 174.600 0.029 0.000 0.966 185 S CA -0.300 57.938 58.200 0.063 0.000 1.017 185 S CB -0.142 63.096 63.200 0.063 0.000 0.780 185 S HN 0.423 nan 8.310 nan 0.000 0.476 186 A N 0.496 123.329 122.820 0.021 0.000 2.318 186 A HA 0.714 5.034 4.320 -0.000 0.000 0.324 186 A C 0.896 178.457 177.584 -0.038 0.000 1.170 186 A CA -0.777 51.247 52.037 -0.022 0.000 0.810 186 A CB 1.182 20.164 19.000 -0.031 0.000 1.198 186 A HN 0.201 nan 8.150 nan 0.000 0.484 187 V N 2.116 121.970 119.914 -0.101 0.000 2.323 187 V HA -0.028 4.092 4.120 -0.000 0.000 0.244 187 V C 0.606 176.640 176.094 -0.100 0.000 1.041 187 V CA 1.499 63.719 62.300 -0.134 0.000 1.025 187 V CB -0.470 31.178 31.823 -0.292 0.000 0.656 187 V HN 0.605 nan 8.190 nan 0.000 0.451 188 V N -1.072 118.784 119.914 -0.097 0.000 2.888 188 V HA 0.873 4.993 4.120 -0.000 0.000 0.309 188 V C -0.626 175.439 176.094 -0.047 0.000 1.114 188 V CA -0.162 62.093 62.300 -0.075 0.000 0.940 188 V CB 1.677 33.445 31.823 -0.091 0.000 1.021 188 V HN 0.327 nan 8.190 nan 0.000 0.426 189 A N 2.850 125.658 122.820 -0.020 0.000 2.515 189 A HA 1.054 5.374 4.320 -0.000 0.000 0.298 189 A C -0.513 177.097 177.584 0.043 0.000 1.059 189 A CA 0.010 52.067 52.037 0.033 0.000 0.698 189 A CB 2.203 21.263 19.000 0.099 0.000 1.289 189 A HN 1.732 nan 8.150 nan 0.000 0.404 190 S N -0.228 115.518 115.700 0.076 0.000 2.615 190 S HA 0.863 5.333 4.470 -0.000 0.000 0.268 190 S C -0.977 173.688 174.600 0.108 0.000 1.146 190 S CA -0.406 57.813 58.200 0.031 0.000 0.818 190 S CB 0.887 64.026 63.200 -0.102 0.000 1.111 190 S HN 2.117 nan 8.310 nan 0.000 0.465 191 F N -1.098 118.875 119.950 0.039 0.000 2.686 191 F HA 0.929 5.456 4.527 -0.000 0.000 0.311 191 F C -1.295 174.426 175.800 -0.132 0.000 1.128 191 F CA -0.741 57.178 58.000 -0.134 0.000 0.946 191 F CB 1.136 40.105 39.000 -0.052 0.000 1.336 191 F HN 1.000 nan 8.300 nan 0.000 0.457 192 E N 1.680 121.891 120.200 0.017 0.000 2.366 192 E HA 0.837 5.187 4.350 -0.000 0.000 0.278 192 E C -2.051 174.548 176.600 -0.002 0.000 0.923 192 E CA -1.393 55.022 56.400 0.025 0.000 0.761 192 E CB 2.304 32.005 29.700 0.002 0.000 1.231 192 E HN 1.248 nan 8.360 nan 0.000 0.443 193 A N 1.696 124.567 122.820 0.085 0.000 2.515 193 A HA 0.797 5.117 4.320 -0.000 0.000 0.298 193 A C -0.984 176.717 177.584 0.196 0.000 1.059 193 A CA -0.633 51.449 52.037 0.075 0.000 0.698 193 A CB 2.310 21.107 19.000 -0.338 0.000 1.289 193 A HN 0.523 nan 8.150 nan 0.000 0.404 194 T N 1.628 116.353 114.554 0.285 0.000 2.952 194 T HA 0.713 5.063 4.350 -0.000 0.000 0.305 194 T C -1.149 173.845 174.700 0.489 0.000 1.064 194 T CA -0.208 62.047 62.100 0.258 0.000 1.008 194 T CB 0.937 69.851 68.868 0.078 0.000 1.078 194 T HN 1.257 nan 8.240 nan 0.000 0.459 195 F N -0.566 119.552 119.950 0.280 0.000 2.641 195 F HA 0.775 5.302 4.527 -0.000 0.000 0.308 195 F C -0.428 175.546 175.800 0.291 0.000 1.105 195 F CA -1.108 57.098 58.000 0.344 0.000 0.964 195 F CB 1.009 40.197 39.000 0.313 0.000 1.294 195 F HN 0.542 nan 8.300 nan 0.000 0.442 196 T N 0.950 115.770 114.554 0.444 0.000 2.859 196 T HA 0.820 5.170 4.350 -0.000 0.000 0.281 196 T C -0.923 174.016 174.700 0.399 0.000 1.005 196 T CA -0.525 61.698 62.100 0.204 0.000 1.025 196 T CB 1.505 70.439 68.868 0.110 0.000 0.977 196 T HN 0.924 nan 8.240 nan 0.000 0.458 197 F N 0.983 121.084 119.950 0.250 0.000 2.629 197 F HA 0.874 5.401 4.527 -0.000 0.000 0.316 197 F C -1.716 174.225 175.800 0.234 0.000 1.081 197 F CA -1.971 56.196 58.000 0.278 0.000 0.954 197 F CB 1.517 40.735 39.000 0.363 0.000 1.337 197 F HN 0.605 nan 8.300 nan 0.000 0.474 198 L N 3.068 124.523 121.223 0.386 0.000 2.457 198 L HA 0.594 4.934 4.340 -0.000 0.000 0.266 198 L C -1.716 175.358 176.870 0.340 0.000 0.979 198 L CA -0.592 54.417 54.840 0.282 0.000 0.857 198 L CB 1.204 43.366 42.059 0.171 0.000 1.213 198 L HN 0.700 nan 8.230 nan 0.000 0.418 199 I N 4.945 125.765 120.570 0.416 0.000 2.330 199 I HA 0.439 4.609 4.170 -0.000 0.000 0.289 199 I C -0.303 175.939 176.117 0.208 0.000 1.001 199 I CA -0.427 61.067 61.300 0.324 0.000 1.193 199 I CB 1.287 39.529 38.000 0.404 0.000 1.345 199 I HN 0.557 nan 8.210 nan 0.000 0.461 200 K N 4.661 125.147 120.400 0.143 0.000 2.427 200 K HA 0.662 4.982 4.320 -0.000 0.000 0.252 200 K C -1.285 175.359 176.600 0.074 0.000 0.931 200 K CA -0.433 55.908 56.287 0.091 0.000 0.793 200 K CB 2.146 34.691 32.500 0.075 0.000 1.211 200 K HN 0.507 nan 8.250 nan 0.000 0.426 201 S N 3.237 118.968 115.700 0.052 0.000 2.540 201 S HA 0.465 4.935 4.470 -0.000 0.000 0.275 201 S C -2.135 172.479 174.600 0.025 0.000 1.123 201 S CA -1.394 56.834 58.200 0.046 0.000 0.907 201 S CB 1.510 64.743 63.200 0.056 0.000 1.081 201 S HN 0.645 nan 8.310 nan 0.000 0.476 202 P HA 0.085 nan 4.420 nan 0.000 0.224 202 P C -0.105 177.198 177.300 0.005 0.000 1.157 202 P CA 0.547 63.656 63.100 0.015 0.000 0.799 202 P CB -0.354 31.359 31.700 0.023 0.000 0.809 203 D N -0.028 120.381 120.400 0.016 0.000 2.383 203 D HA 0.080 4.720 4.640 -0.000 0.000 0.248 203 D C 1.323 177.574 176.300 -0.081 0.000 1.170 203 D CA -0.452 53.546 54.000 -0.004 0.000 0.977 203 D CB 0.246 41.085 40.800 0.065 0.000 1.120 203 D HN -0.115 nan 8.370 nan 0.000 0.481 204 S N -1.040 114.551 115.700 -0.182 0.000 2.453 204 S HA -0.132 4.338 4.470 -0.000 0.000 0.231 204 S C 0.346 174.620 174.600 -0.543 0.000 1.005 204 S CA 0.415 58.392 58.200 -0.372 0.000 0.949 204 S CB -0.467 62.435 63.200 -0.496 0.000 0.774 204 S HN 0.558 nan 8.310 nan 0.000 0.510 205 H N 2.497 121.474 119.070 -0.156 0.000 2.791 205 H HA 0.469 5.024 4.556 -0.000 0.000 0.272 205 H C -2.881 172.392 175.328 -0.091 0.000 1.188 205 H CA -2.274 53.663 56.048 -0.185 0.000 1.436 205 H CB 1.061 30.570 29.762 -0.422 0.000 1.467 205 H HN 0.354 nan 8.280 nan 0.000 0.500 206 P HA 0.401 nan 4.420 nan 0.000 0.274 206 P C -0.573 176.855 177.300 0.213 0.000 1.231 206 P CA -0.298 62.884 63.100 0.137 0.000 0.790 206 P CB 1.826 33.585 31.700 0.098 0.000 0.951 207 A N 1.289 124.213 122.820 0.173 0.000 2.608 207 A HA 0.417 4.737 4.320 -0.000 0.000 0.292 207 A C -0.122 177.524 177.584 0.102 0.000 1.066 207 A CA -0.460 51.672 52.037 0.157 0.000 0.676 207 A CB 0.843 19.850 19.000 0.011 0.000 1.277 207 A HN 0.483 nan 8.150 nan 0.000 0.413 208 D N -0.284 120.169 120.400 0.088 0.000 2.454 208 D HA 0.407 5.047 4.640 -0.000 0.000 0.214 208 D C 0.714 177.094 176.300 0.133 0.000 1.088 208 D CA 1.472 55.544 54.000 0.121 0.000 0.855 208 D CB 1.386 42.229 40.800 0.071 0.000 1.025 208 D HN 1.295 nan 8.370 nan 0.000 0.502 209 G N 0.616 109.478 108.800 0.104 0.000 2.369 209 G HA2 0.170 4.130 3.960 -0.000 0.000 0.307 209 G HA3 0.170 4.130 3.960 -0.000 0.000 0.307 209 G C -1.724 173.194 174.900 0.029 0.000 1.327 209 G CA -0.893 44.263 45.100 0.093 0.000 0.963 209 G HN 0.020 nan 8.290 nan 0.000 0.590 210 I N 0.160 120.723 120.570 -0.012 0.000 2.730 210 I HA 0.769 4.939 4.170 -0.000 0.000 0.298 210 I C 0.261 176.340 176.117 -0.062 0.000 1.089 210 I CA -0.984 60.274 61.300 -0.069 0.000 1.041 210 I CB 2.217 40.154 38.000 -0.106 0.000 1.235 210 I HN 1.163 nan 8.210 nan 0.000 0.423 211 A N 4.075 126.850 122.820 -0.074 0.000 2.549 211 A HA 0.729 5.049 4.320 -0.000 0.000 0.297 211 A C -1.676 175.928 177.584 0.032 0.000 1.061 211 A CA -0.408 51.639 52.037 0.017 0.000 0.690 211 A CB 1.607 20.623 19.000 0.026 0.000 1.287 211 A HN 0.558 nan 8.150 nan 0.000 0.402 212 F N 2.804 122.771 119.950 0.029 0.000 2.420 212 F HA 0.776 5.303 4.527 -0.000 0.000 0.342 212 F C -0.816 175.077 175.800 0.154 0.000 1.113 212 F CA -1.432 56.569 58.000 0.002 0.000 1.059 212 F CB 0.803 39.916 39.000 0.190 0.000 1.128 212 F HN 0.608 nan 8.300 nan 0.000 0.475 213 F N 5.112 124.519 119.950 -0.905 0.000 2.629 213 F HA 0.827 5.354 4.527 -0.000 0.000 0.316 213 F C -1.942 173.406 175.800 -0.752 0.000 1.081 213 F CA -1.542 56.059 58.000 -0.667 0.000 0.954 213 F CB 1.365 40.138 39.000 -0.378 0.000 1.337 213 F HN 0.277 nan 8.300 nan 0.000 0.474 214 I N 2.475 122.844 120.570 -0.334 0.000 2.466 214 I HA 0.588 4.758 4.170 -0.000 0.000 0.289 214 I C -0.740 175.373 176.117 -0.007 0.000 1.026 214 I CA -0.511 60.610 61.300 -0.297 0.000 1.078 214 I CB 2.156 40.022 38.000 -0.225 0.000 1.249 214 I HN 0.927 nan 8.210 nan 0.000 0.429 215 S N 4.172 119.880 115.700 0.013 0.000 2.720 215 S HA 0.512 4.982 4.470 -0.000 0.000 0.287 215 S C -0.939 173.695 174.600 0.057 0.000 1.168 215 S CA -1.118 57.136 58.200 0.090 0.000 0.832 215 S CB 1.519 64.837 63.200 0.197 0.000 1.166 215 S HN 0.634 nan 8.310 nan 0.000 0.493 216 N N 0.906 119.640 118.700 0.057 0.000 2.416 216 N HA 0.066 4.806 4.740 -0.000 0.000 0.246 216 N C 1.727 177.257 175.510 0.033 0.000 1.260 216 N CA 0.050 53.132 53.050 0.052 0.000 0.897 216 N CB 0.190 38.702 38.487 0.041 0.000 1.110 216 N HN 0.900 nan 8.380 nan 0.000 0.439 217 I N -1.815 118.771 120.570 0.026 0.000 2.248 217 I HA -0.263 3.906 4.170 -0.000 0.000 0.248 217 I C 0.844 176.938 176.117 -0.038 0.000 1.107 217 I CA 1.717 63.011 61.300 -0.010 0.000 1.373 217 I CB -0.481 37.502 38.000 -0.028 0.000 1.055 217 I HN 0.439 nan 8.210 nan 0.000 0.418 218 D N 1.352 121.732 120.400 -0.033 0.000 2.370 218 D HA 0.047 4.687 4.640 -0.000 0.000 0.230 218 D C 0.773 177.054 176.300 -0.032 0.000 1.143 218 D CA -0.120 53.854 54.000 -0.044 0.000 0.834 218 D CB -0.249 40.524 40.800 -0.045 0.000 0.944 218 D HN 0.317 nan 8.370 nan 0.000 0.504 219 S N 0.382 116.074 115.700 -0.013 0.000 2.560 219 S HA 0.301 4.771 4.470 -0.000 0.000 0.284 219 S C 0.181 174.761 174.600 -0.033 0.000 1.327 219 S CA -0.274 57.917 58.200 -0.016 0.000 1.055 219 S CB 0.295 63.512 63.200 0.029 0.000 0.868 219 S HN 0.454 nan 8.310 nan 0.000 0.506 220 S N 4.134 119.793 115.700 -0.069 0.000 2.627 220 S HA 0.579 5.049 4.470 -0.000 0.000 0.283 220 S C -0.484 174.041 174.600 -0.125 0.000 1.127 220 S CA -1.050 57.103 58.200 -0.079 0.000 0.863 220 S CB 0.585 63.747 63.200 -0.063 0.000 1.121 220 S HN 0.691 nan 8.310 nan 0.000 0.479 221 I N 2.346 122.841 120.570 -0.124 0.000 2.587 221 I HA 0.188 4.357 4.170 -0.000 0.000 0.284 221 I C -2.156 173.889 176.117 -0.121 0.000 1.134 221 I CA -1.469 59.740 61.300 -0.151 0.000 1.410 221 I CB 0.126 38.053 38.000 -0.122 0.000 1.392 221 I HN 0.454 nan 8.210 nan 0.000 0.545 222 P HA -0.015 nan 4.420 nan 0.000 0.268 222 P C -0.284 176.976 177.300 -0.066 0.000 1.205 222 P CA -0.160 62.886 63.100 -0.089 0.000 0.771 222 P CB 0.597 32.245 31.700 -0.087 0.000 0.858 223 S N 2.491 118.162 115.700 -0.048 0.000 2.544 223 S HA 0.268 4.738 4.470 -0.000 0.000 0.290 223 S C 1.463 176.043 174.600 -0.034 0.000 1.276 223 S CA 0.844 59.020 58.200 -0.039 0.000 1.075 223 S CB -1.301 61.881 63.200 -0.030 0.000 0.849 223 S HN 0.895 nan 8.310 nan 0.000 0.494 224 G N 3.363 112.141 108.800 -0.036 0.000 2.166 224 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 224 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 224 G C 0.473 175.354 174.900 -0.031 0.000 0.986 224 G CA 0.650 45.731 45.100 -0.032 0.000 0.683 224 G HN 1.731 nan 8.290 nan 0.000 0.527 225 S N 0.385 116.061 115.700 -0.041 0.000 3.033 225 S HA 0.418 4.888 4.470 -0.000 0.000 0.258 225 S C 1.094 175.668 174.600 -0.043 0.000 1.207 225 S CA 0.773 58.950 58.200 -0.038 0.000 1.248 225 S CB -0.455 62.706 63.200 -0.065 0.000 0.932 225 S HN 1.292 nan 8.310 nan 0.000 0.472 226 T N -2.152 112.380 114.554 -0.038 0.000 2.833 226 T HA 0.703 5.053 4.350 -0.000 0.000 0.292 226 T C 1.347 176.031 174.700 -0.027 0.000 1.031 226 T CA -0.130 61.947 62.100 -0.040 0.000 0.937 226 T CB 0.052 68.894 68.868 -0.044 0.000 1.256 226 T HN 1.114 nan 8.240 nan 0.000 0.551 227 G N 1.723 110.504 108.800 -0.031 0.000 2.634 227 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.309 227 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.309 227 G C 0.945 175.854 174.900 0.016 0.000 1.265 227 G CA 1.250 46.335 45.100 -0.024 0.000 0.998 227 G HN 1.255 nan 8.290 nan 0.000 0.551 228 R N 0.688 121.210 120.500 0.038 0.000 2.249 228 R HA 0.092 4.432 4.340 -0.000 0.000 0.230 228 R C 2.279 178.628 176.300 0.081 0.000 1.121 228 R CA 1.931 58.081 56.100 0.082 0.000 0.997 228 R CB -0.433 29.924 30.300 0.096 0.000 0.867 228 R HN 0.511 nan 8.270 nan 0.000 0.465 229 L N 1.243 122.505 121.223 0.065 0.000 2.591 229 L HA 0.157 4.497 4.340 -0.000 0.000 0.228 229 L C 0.669 177.593 176.870 0.089 0.000 1.133 229 L CA -0.006 54.898 54.840 0.107 0.000 0.880 229 L CB -0.280 41.829 42.059 0.083 0.000 1.033 229 L HN 0.204 nan 8.230 nan 0.000 0.450 230 L N 0.690 121.934 121.223 0.036 0.000 3.991 230 L HA -0.319 4.021 4.340 -0.000 0.000 0.437 230 L C 1.246 178.046 176.870 -0.118 0.000 1.138 230 L CA 0.494 55.322 54.840 -0.020 0.000 0.964 230 L CB -2.430 39.637 42.059 0.013 0.000 1.867 230 L HN 0.576 nan 8.230 nan 0.000 1.028 231 G N -1.178 107.547 108.800 -0.125 0.000 2.168 231 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 231 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 231 G C 0.666 175.347 174.900 -0.365 0.000 0.997 231 G CA 0.652 45.628 45.100 -0.206 0.000 0.708 231 G HN 0.476 nan 8.290 nan 0.000 0.520 232 L N -2.446 118.528 121.223 -0.414 0.000 2.547 232 L HA 0.470 4.810 4.340 -0.000 0.000 0.218 232 L C 0.718 177.036 176.870 -0.919 0.000 1.048 232 L CA 0.117 54.477 54.840 -0.800 0.000 0.859 232 L CB 0.196 41.632 42.059 -1.038 0.000 1.128 232 L HN 0.132 nan 8.230 nan 0.000 0.483 233 F N 0.076 119.948 119.950 -0.129 0.000 2.522 233 F HA 0.398 4.925 4.527 -0.000 0.000 0.324 233 F C -1.562 174.196 175.800 -0.071 0.000 1.077 233 F CA -2.117 55.831 58.000 -0.087 0.000 0.944 233 F CB 0.598 39.560 39.000 -0.063 0.000 1.175 233 F HN -0.300 nan 8.300 nan 0.000 0.468 234 P HA -0.019 nan 4.420 nan 0.000 0.222 234 P C -0.685 176.648 177.300 0.055 0.000 1.153 234 P CA 1.171 64.301 63.100 0.051 0.000 0.798 234 P CB 0.253 31.974 31.700 0.034 0.000 0.796 235 D N -2.036 118.412 120.400 0.080 0.000 2.677 235 D HA 0.441 5.081 4.640 -0.000 0.000 0.298 235 D C -0.607 175.702 176.300 0.014 0.000 1.250 235 D CA -1.001 53.021 54.000 0.037 0.000 0.888 235 D CB 0.035 40.845 40.800 0.016 0.000 1.397 235 D HN -0.146 nan 8.370 nan 0.000 0.461 236 A N -0.075 122.733 122.820 -0.019 0.000 2.640 236 A HA 0.243 4.563 4.320 -0.000 0.000 0.282 236 A C 0.047 177.579 177.584 -0.087 0.000 1.357 236 A CA -0.500 51.499 52.037 -0.063 0.000 0.946 236 A CB -1.434 17.543 19.000 -0.038 0.000 1.065 236 A HN 0.453 nan 8.150 nan 0.000 0.541 237 N N 0.000 118.652 118.700 -0.080 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 53.005 53.050 -0.074 0.000 0.885 237 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667