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 1azd_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE EGNLRLTRVS 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 0.000 177.597 177.584 0.021 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 D N 1.708 122.113 120.400 0.009 0.000 2.341 2 D HA 0.438 5.078 4.640 0.000 0.000 0.245 2 D C -0.289 176.032 176.300 0.035 0.000 1.106 2 D CA 0.744 54.749 54.000 0.008 0.000 0.905 2 D CB 1.068 41.846 40.800 -0.037 0.000 1.202 2 D HN 0.133 nan 8.370 nan 0.000 0.426 3 T N 2.528 117.114 114.554 0.054 0.000 2.743 3 T HA 0.373 4.723 4.350 0.000 0.000 0.293 3 T C 0.199 174.943 174.700 0.074 0.000 0.945 3 T CA -0.455 61.693 62.100 0.079 0.000 1.030 3 T CB 0.435 69.362 68.868 0.098 0.000 0.912 3 T HN 0.120 nan 8.240 nan 0.000 0.483 4 I N 3.961 124.583 120.570 0.086 0.000 2.465 4 I HA 0.434 4.604 4.170 0.000 0.000 0.291 4 I C -0.395 175.808 176.117 0.142 0.000 1.014 4 I CA -0.853 60.488 61.300 0.068 0.000 1.093 4 I CB 1.996 39.918 38.000 -0.130 0.000 1.267 4 I HN 0.292 nan 8.210 nan 0.000 0.431 5 V N 5.191 125.183 119.914 0.129 0.000 2.448 5 V HA 0.852 4.972 4.120 0.000 0.000 0.295 5 V C 0.074 176.265 176.094 0.163 0.000 1.025 5 V CA -0.387 62.006 62.300 0.155 0.000 0.859 5 V CB 1.732 33.636 31.823 0.135 0.000 0.988 5 V HN 0.918 nan 8.190 nan 0.000 0.431 6 A N 4.270 127.217 122.820 0.210 0.000 2.556 6 A HA 0.903 5.223 4.320 0.000 0.000 0.294 6 A C -1.419 176.315 177.584 0.250 0.000 1.091 6 A CA -0.575 51.596 52.037 0.223 0.000 0.704 6 A CB 2.186 21.305 19.000 0.198 0.000 1.300 6 A HN 0.583 nan 8.150 nan 0.000 0.406 7 V N 2.090 122.179 119.914 0.292 0.000 2.384 7 V HA 0.438 4.558 4.120 0.000 0.000 0.287 7 V C -0.237 175.960 176.094 0.172 0.000 1.020 7 V CA -0.357 62.085 62.300 0.237 0.000 0.850 7 V CB 1.298 33.291 31.823 0.283 0.000 0.987 7 V HN 0.979 nan 8.190 nan 0.000 0.436 8 E N 5.274 125.535 120.200 0.103 0.000 2.166 8 E HA 0.629 4.979 4.350 0.000 0.000 0.275 8 E C -1.458 175.097 176.600 -0.075 0.000 0.941 8 E CA -0.968 55.459 56.400 0.045 0.000 0.784 8 E CB 1.886 31.635 29.700 0.082 0.000 1.115 8 E HN 0.342 nan 8.360 nan 0.000 0.399 9 L N 3.397 124.522 121.223 -0.164 0.000 2.270 9 L HA 0.253 4.593 4.340 0.000 0.000 0.286 9 L C -0.550 176.245 176.870 -0.125 0.000 1.059 9 L CA -0.107 54.507 54.840 -0.377 0.000 0.839 9 L CB 0.665 42.351 42.059 -0.621 0.000 1.221 9 L HN 0.622 nan 8.230 nan 0.000 0.431 10 D N 1.243 121.572 120.400 -0.119 0.000 2.373 10 D HA 0.203 4.843 4.640 0.000 0.000 0.227 10 D C 0.953 177.283 176.300 0.051 0.000 1.091 10 D CA -0.111 53.802 54.000 -0.145 0.000 0.840 10 D CB 1.400 41.819 40.800 -0.635 0.000 1.060 10 D HN 0.578 nan 8.370 nan 0.000 0.502 11 T N 0.868 115.533 114.554 0.184 0.000 3.086 11 T HA 0.123 4.473 4.350 0.000 0.000 0.250 11 T C 0.225 175.050 174.700 0.208 0.000 1.074 11 T CA -0.129 62.103 62.100 0.221 0.000 0.988 11 T CB -0.184 68.816 68.868 0.219 0.000 0.988 11 T HN 0.350 nan 8.240 nan 0.000 0.530 12 Y N 1.945 122.278 120.300 0.055 0.000 2.362 12 Y HA 0.437 4.987 4.550 0.000 0.000 0.326 12 Y C -3.057 172.889 175.900 0.077 0.000 1.083 12 Y CA -2.448 55.681 58.100 0.050 0.000 1.073 12 Y CB 2.375 40.841 38.460 0.010 0.000 1.211 12 Y HN -0.106 nan 8.280 nan 0.000 0.433 13 P HA 0.237 nan 4.420 nan 0.000 0.274 13 P C -1.407 175.842 177.300 -0.085 0.000 1.504 13 P CA -0.262 62.780 63.100 -0.098 0.000 1.011 13 P CB 0.205 31.821 31.700 -0.140 0.000 1.366 14 N N 1.499 120.257 118.700 0.096 0.000 2.739 14 N HA 0.028 4.768 4.740 0.000 0.000 0.266 14 N C 1.679 177.206 175.510 0.027 0.000 1.168 14 N CA -0.104 53.010 53.050 0.107 0.000 1.055 14 N CB 0.107 38.680 38.487 0.143 0.000 1.393 14 N HN 0.371 nan 8.380 nan 0.000 0.514 15 T N -1.909 112.636 114.554 -0.015 0.000 2.881 15 T HA -0.231 4.119 4.350 0.000 0.000 0.270 15 T C 1.363 176.044 174.700 -0.032 0.000 1.068 15 T CA 1.165 63.235 62.100 -0.050 0.000 1.131 15 T CB -0.138 68.692 68.868 -0.063 0.000 0.871 15 T HN 0.477 nan 8.240 nan 0.000 0.479 16 D N 2.375 122.771 120.400 -0.007 0.000 2.350 16 D HA -0.097 4.543 4.640 0.000 0.000 0.216 16 D C 1.604 177.896 176.300 -0.013 0.000 0.968 16 D CA 0.822 54.818 54.000 -0.006 0.000 0.894 16 D CB -0.426 40.379 40.800 0.009 0.000 0.909 16 D HN 0.802 nan 8.370 nan 0.000 0.520 17 I N -5.193 115.368 120.570 -0.014 0.000 3.707 17 I HA 0.584 4.754 4.170 0.000 0.000 0.330 17 I C 0.929 177.019 176.117 -0.046 0.000 1.572 17 I CA -0.339 60.945 61.300 -0.026 0.000 1.104 17 I CB 0.900 38.890 38.000 -0.017 0.000 1.240 17 I HN -0.005 nan 8.210 nan 0.000 0.475 18 G N 0.635 109.401 108.800 -0.057 0.000 2.148 18 G HA2 -0.208 3.752 3.960 0.000 0.000 0.203 18 G HA3 -0.208 3.752 3.960 0.000 0.000 0.203 18 G C -0.503 174.321 174.900 -0.126 0.000 0.993 18 G CA -0.281 44.768 45.100 -0.085 0.000 0.661 18 G HN 0.440 nan 8.290 nan 0.000 0.518 19 D N 2.251 122.580 120.400 -0.118 0.000 2.351 19 D HA 0.446 5.086 4.640 0.000 0.000 0.251 19 D C -1.438 174.672 176.300 -0.317 0.000 1.137 19 D CA -1.057 52.819 54.000 -0.207 0.000 0.879 19 D CB 1.313 42.102 40.800 -0.020 0.000 1.181 19 D HN 0.190 nan 8.370 nan 0.000 0.448 20 P HA -0.054 nan 4.420 nan 0.000 0.264 20 P C 0.112 177.015 177.300 -0.661 0.000 1.179 20 P CA -0.079 62.599 63.100 -0.703 0.000 0.763 20 P CB 0.368 31.441 31.700 -1.045 0.000 0.806 21 S N 1.797 117.157 115.700 -0.566 0.000 3.033 21 S HA 0.147 4.617 4.470 0.000 0.000 0.258 21 S C 0.001 174.492 174.600 -0.181 0.000 1.207 21 S CA -0.296 57.729 58.200 -0.291 0.000 1.248 21 S CB -1.525 61.585 63.200 -0.151 0.000 0.932 21 S HN 0.476 nan 8.310 nan 0.000 0.472 22 Y N -4.573 115.757 120.300 0.050 0.000 2.609 22 Y HA 0.713 5.263 4.550 0.000 0.000 0.336 22 Y C -3.472 172.572 175.900 0.241 0.000 1.129 22 Y CA -3.707 54.444 58.100 0.086 0.000 1.040 22 Y CB -0.336 38.166 38.460 0.070 0.000 1.310 22 Y HN -0.148 nan 8.280 nan 0.000 0.460 23 P HA 0.032 nan 4.420 nan 0.000 0.259 23 P C -0.785 176.903 177.300 0.646 0.000 1.163 23 P CA 1.233 64.568 63.100 0.391 0.000 0.760 23 P CB -0.059 31.738 31.700 0.162 0.000 0.762 24 H N 2.311 121.692 119.070 0.518 0.000 3.046 24 H HA 0.507 5.063 4.556 0.000 0.000 0.361 24 H C -0.508 174.968 175.328 0.248 0.000 1.235 24 H CA -1.201 55.101 56.048 0.425 0.000 1.146 24 H CB 0.937 30.898 29.762 0.332 0.000 1.859 24 H HN 0.255 nan 8.280 nan 0.000 0.548 25 I N -0.255 120.436 120.570 0.202 0.000 2.566 25 I HA 0.854 5.024 4.170 0.000 0.000 0.303 25 I C -0.051 176.157 176.117 0.152 0.000 0.983 25 I CA -0.728 60.569 61.300 -0.005 0.000 1.235 25 I CB 1.838 39.745 38.000 -0.155 0.000 1.386 25 I HN 0.742 nan 8.210 nan 0.000 0.494 26 G N 4.791 113.659 108.800 0.113 0.000 2.692 26 G HA2 0.646 4.606 3.960 0.000 0.000 0.291 26 G HA3 0.646 4.606 3.960 0.000 0.000 0.291 26 G C -1.435 173.512 174.900 0.079 0.000 1.423 26 G CA -0.815 44.357 45.100 0.120 0.000 0.843 26 G HN 0.629 nan 8.290 nan 0.000 0.486 27 I N 1.534 122.121 120.570 0.029 0.000 2.355 27 I HA 0.269 4.439 4.170 0.000 0.000 0.288 27 I C -1.081 175.015 176.117 -0.036 0.000 0.999 27 I CA -0.753 60.560 61.300 0.021 0.000 1.163 27 I CB 1.824 39.820 38.000 -0.007 0.000 1.316 27 I HN 0.235 nan 8.210 nan 0.000 0.454 28 D N 7.651 128.086 120.400 0.058 0.000 2.217 28 D HA 0.442 5.082 4.640 0.000 0.000 0.243 28 D C -0.276 176.084 176.300 0.100 0.000 1.054 28 D CA -0.179 53.856 54.000 0.058 0.000 0.838 28 D CB 2.413 43.336 40.800 0.204 0.000 1.162 28 D HN 0.167 nan 8.370 nan 0.000 0.472 29 I N 2.464 123.061 120.570 0.046 0.000 2.502 29 I HA 0.143 4.313 4.170 0.000 0.000 0.276 29 I C 0.861 177.041 176.117 0.104 0.000 1.057 29 I CA -0.370 60.990 61.300 0.099 0.000 1.163 29 I CB 0.621 38.677 38.000 0.094 0.000 1.288 29 I HN 0.499 nan 8.210 nan 0.000 0.479 30 K N 1.105 121.626 120.400 0.201 0.000 3.584 30 K HA -0.189 4.131 4.320 0.000 0.000 0.300 30 K C 0.454 177.145 176.600 0.153 0.000 1.285 30 K CA 1.386 57.807 56.287 0.224 0.000 1.008 30 K CB -0.617 31.958 32.500 0.125 0.000 1.271 30 K HN 0.598 nan 8.250 nan 0.000 0.447 31 S N -0.614 115.026 115.700 -0.100 0.000 2.569 31 S HA 0.433 4.903 4.470 0.000 0.000 0.280 31 S C 0.355 174.338 174.600 -1.028 0.000 1.111 31 S CA -0.350 57.550 58.200 -0.499 0.000 0.887 31 S CB 2.358 65.407 63.200 -0.252 0.000 1.095 31 S HN 0.078 nan 8.310 nan 0.000 0.476 32 V N 3.437 122.563 119.914 -1.313 0.000 2.871 32 V HA 0.220 4.340 4.120 0.000 0.000 0.256 32 V C 0.916 176.793 176.094 -0.362 0.000 1.082 32 V CA 1.143 62.880 62.300 -0.938 0.000 1.105 32 V CB -0.504 30.966 31.823 -0.589 0.000 0.713 32 V HN 0.759 nan 8.190 nan 0.000 0.473 33 R N 1.785 122.108 120.500 -0.296 0.000 2.351 33 R HA 0.216 4.556 4.340 0.000 0.000 0.321 33 R C 0.487 176.693 176.300 -0.157 0.000 1.182 33 R CA -0.046 55.952 56.100 -0.171 0.000 1.011 33 R CB 0.156 30.372 30.300 -0.140 0.000 1.048 33 R HN 0.405 nan 8.270 nan 0.000 0.490 34 S N 2.726 118.354 115.700 -0.118 0.000 2.558 34 S HA -0.031 4.439 4.470 0.000 0.000 0.291 34 S C 1.163 175.669 174.600 -0.157 0.000 1.306 34 S CA -0.323 57.811 58.200 -0.110 0.000 1.056 34 S CB 0.757 63.932 63.200 -0.042 0.000 0.836 34 S HN 0.468 nan 8.310 nan 0.000 0.504 35 K N 0.804 121.054 120.400 -0.250 0.000 2.288 35 K HA 0.104 4.424 4.320 0.000 0.000 0.201 35 K C 0.373 176.782 176.600 -0.318 0.000 1.048 35 K CA 0.878 56.935 56.287 -0.383 0.000 0.956 35 K CB -0.141 31.838 32.500 -0.868 0.000 0.746 35 K HN 0.517 nan 8.250 nan 0.000 0.461 36 K N -0.071 120.197 120.400 -0.221 0.000 2.589 36 K HA 0.137 4.457 4.320 0.000 0.000 0.265 36 K C -1.284 175.304 176.600 -0.020 0.000 0.935 36 K CA -0.245 55.990 56.287 -0.086 0.000 0.850 36 K CB 1.231 33.705 32.500 -0.043 0.000 1.372 36 K HN 0.042 nan 8.250 nan 0.000 0.420 37 T N -0.340 114.230 114.554 0.026 0.000 2.696 37 T HA 0.966 5.316 4.350 0.000 0.000 0.291 37 T C -1.107 173.668 174.700 0.125 0.000 1.095 37 T CA -0.596 61.552 62.100 0.080 0.000 1.026 37 T CB 1.646 70.533 68.868 0.032 0.000 1.390 37 T HN 0.872 nan 8.240 nan 0.000 0.513 38 A N 0.489 123.426 122.820 0.196 0.000 2.566 38 A HA 0.699 5.019 4.320 0.000 0.000 0.297 38 A C -0.744 177.007 177.584 0.278 0.000 1.059 38 A CA -0.961 51.191 52.037 0.193 0.000 0.691 38 A CB 1.393 20.472 19.000 0.131 0.000 1.282 38 A HN 1.023 nan 8.150 nan 0.000 0.401 39 K N 0.599 121.094 120.400 0.159 0.000 2.436 39 K HA 0.239 4.559 4.320 0.000 0.000 0.275 39 K C -1.127 175.605 176.600 0.221 0.000 0.999 39 K CA 0.233 56.519 56.287 -0.002 0.000 0.980 39 K CB 0.449 32.663 32.500 -0.476 0.000 0.919 39 K HN 0.645 nan 8.250 nan 0.000 0.484 40 W N 4.353 125.695 121.300 0.070 0.000 2.715 40 W HA 0.297 4.957 4.660 0.000 0.000 0.331 40 W C -1.276 175.302 176.519 0.098 0.000 1.031 40 W CA -1.069 56.339 57.345 0.104 0.000 1.237 40 W CB 0.688 30.232 29.460 0.139 0.000 1.378 40 W HN 0.577 nan 8.180 nan 0.000 0.454 41 N N 6.475 125.141 118.700 -0.057 0.000 2.807 41 N HA 0.034 4.774 4.740 0.000 0.000 0.259 41 N C 0.409 175.582 175.510 -0.563 0.000 1.149 41 N CA -0.408 52.500 53.050 -0.236 0.000 1.042 41 N CB 0.357 38.792 38.487 -0.085 0.000 1.367 41 N HN 0.216 nan 8.380 nan 0.000 0.516 42 M N 2.013 121.044 119.600 -0.948 0.000 2.338 42 M HA -0.082 4.398 4.480 0.000 0.000 0.360 42 M C -0.153 175.847 176.300 -0.501 0.000 1.547 42 M CA 0.939 55.607 55.300 -1.053 0.000 1.001 42 M CB -0.051 32.005 32.600 -0.907 0.000 2.008 42 M HN 0.445 nan 8.290 nan 0.000 0.464 43 Q N 4.260 123.766 119.800 -0.491 0.000 2.636 43 Q HA 0.162 4.502 4.340 0.000 0.000 0.233 43 Q C -0.500 175.311 176.000 -0.314 0.000 1.143 43 Q CA -0.387 55.058 55.803 -0.595 0.000 0.969 43 Q CB 0.238 28.204 28.738 -1.288 0.000 1.185 43 Q HN 0.684 nan 8.270 nan 0.000 0.546 44 N N 1.040 119.639 118.700 -0.168 0.000 2.301 44 N HA -0.053 4.687 4.740 0.000 0.000 0.267 44 N C 0.901 176.383 175.510 -0.047 0.000 1.304 44 N CA 2.029 55.047 53.050 -0.054 0.000 0.851 44 N CB 0.355 38.817 38.487 -0.041 0.000 1.070 44 N HN 0.708 nan 8.380 nan 0.000 0.483 45 G N 2.418 111.226 108.800 0.013 0.000 2.234 45 G HA2 -0.221 3.739 3.960 0.000 0.000 0.235 45 G HA3 -0.221 3.739 3.960 0.000 0.000 0.235 45 G C -0.199 174.708 174.900 0.013 0.000 0.997 45 G CA 0.058 45.166 45.100 0.013 0.000 0.623 45 G HN 0.634 nan 8.290 nan 0.000 0.514 46 K N 0.699 121.095 120.400 -0.008 0.000 2.110 46 K HA 0.622 4.942 4.320 0.000 0.000 0.263 46 K C 0.239 176.934 176.600 0.158 0.000 0.975 46 K CA -0.607 55.693 56.287 0.022 0.000 0.895 46 K CB 2.389 34.809 32.500 -0.134 0.000 1.060 46 K HN 0.112 nan 8.250 nan 0.000 0.448 47 V N 2.025 121.994 119.914 0.091 0.000 2.432 47 V HA 0.278 4.398 4.120 0.000 0.000 0.271 47 V C 0.896 176.870 176.094 -0.200 0.000 1.046 47 V CA -0.403 61.861 62.300 -0.060 0.000 0.945 47 V CB 0.848 32.645 31.823 -0.044 0.000 0.992 47 V HN 0.885 nan 8.190 nan 0.000 0.471 48 G N 3.372 111.659 108.800 -0.856 0.000 2.601 48 G HA2 0.718 4.678 3.960 0.000 0.000 0.317 48 G HA3 0.718 4.678 3.960 0.000 0.000 0.317 48 G C -0.703 173.632 174.900 -0.941 0.000 1.246 48 G CA -0.503 43.842 45.100 -1.260 0.000 1.012 48 G HN 0.588 nan 8.290 nan 0.000 0.494 49 T N -0.233 114.028 114.554 -0.489 0.000 2.991 49 T HA 0.623 4.973 4.350 0.000 0.000 0.303 49 T C -0.505 173.999 174.700 -0.327 0.000 1.015 49 T CA -0.146 61.754 62.100 -0.334 0.000 1.007 49 T CB 1.590 70.282 68.868 -0.293 0.000 1.034 49 T HN 0.965 nan 8.240 nan 0.000 0.446 50 A N 3.165 125.649 122.820 -0.561 0.000 2.318 50 A HA 0.720 5.040 4.320 0.000 0.000 0.317 50 A C -0.734 176.500 177.584 -0.583 0.000 1.159 50 A CA -0.745 50.923 52.037 -0.616 0.000 0.799 50 A CB 0.649 19.078 19.000 -0.951 0.000 1.194 50 A HN 0.887 nan 8.150 nan 0.000 0.479 51 H N 2.457 121.420 119.070 -0.177 0.000 2.511 51 H HA 0.474 5.030 4.556 0.000 0.000 0.328 51 H C -1.092 174.204 175.328 -0.054 0.000 1.044 51 H CA -0.213 55.779 56.048 -0.093 0.000 1.212 51 H CB 1.514 31.238 29.762 -0.063 0.000 1.428 51 H HN 0.497 nan 8.280 nan 0.000 0.483 52 I N 4.313 124.933 120.570 0.083 0.000 2.460 52 I HA 0.316 4.486 4.170 0.000 0.000 0.298 52 I C 0.073 176.248 176.117 0.097 0.000 0.989 52 I CA -0.221 61.139 61.300 0.100 0.000 1.173 52 I CB 1.467 39.526 38.000 0.098 0.000 1.338 52 I HN 0.379 nan 8.210 nan 0.000 0.456 53 I N 5.526 126.125 120.570 0.048 0.000 2.802 53 I HA 0.485 4.655 4.170 0.000 0.000 0.298 53 I C -1.495 174.524 176.117 -0.162 0.000 1.176 53 I CA -0.907 60.348 61.300 -0.075 0.000 1.025 53 I CB 2.324 40.278 38.000 -0.078 0.000 1.243 53 I HN 0.446 nan 8.210 nan 0.000 0.424 54 Y N 4.586 124.552 120.300 -0.556 0.000 2.558 54 Y HA 0.538 5.088 4.550 0.000 0.000 0.333 54 Y C -1.771 173.861 175.900 -0.448 0.000 1.125 54 Y CA -0.903 56.844 58.100 -0.589 0.000 1.039 54 Y CB 1.962 39.804 38.460 -1.029 0.000 1.331 54 Y HN 0.775 nan 8.280 nan 0.000 0.456 55 N N 0.229 118.233 118.700 -1.159 0.000 2.367 55 N HA 0.335 5.075 4.740 0.000 0.000 0.278 55 N C -0.820 174.169 175.510 -0.869 0.000 1.117 55 N CA -0.265 52.335 53.050 -0.751 0.000 0.867 55 N CB 1.825 40.074 38.487 -0.396 0.000 1.649 55 N HN 0.433 nan 8.380 nan 0.000 0.479 56 S N 0.027 115.462 115.700 -0.441 0.000 2.562 56 S HA -0.002 4.469 4.470 0.000 0.000 0.221 56 S C 1.164 175.656 174.600 -0.180 0.000 0.975 56 S CA 0.471 58.525 58.200 -0.243 0.000 0.918 56 S CB -0.328 62.868 63.200 -0.008 0.000 0.772 56 S HN 0.386 nan 8.310 nan 0.000 0.531 57 V N 1.908 121.705 119.914 -0.195 0.000 2.302 57 V HA 0.102 4.222 4.120 0.000 0.000 0.243 57 V C 2.839 178.846 176.094 -0.145 0.000 1.036 57 V CA 1.772 63.991 62.300 -0.135 0.000 1.020 57 V CB -1.481 30.273 31.823 -0.116 0.000 0.657 57 V HN 0.609 nan 8.190 nan 0.000 0.453 58 G N -1.148 107.535 108.800 -0.194 0.000 2.464 58 G HA2 -0.138 3.822 3.960 0.000 0.000 0.217 58 G HA3 -0.138 3.822 3.960 0.000 0.000 0.217 58 G C 0.824 175.627 174.900 -0.162 0.000 1.138 58 G CA 0.366 45.365 45.100 -0.167 0.000 0.793 58 G HN 0.536 nan 8.290 nan 0.000 0.539 59 K N -0.674 119.585 120.400 -0.235 0.000 3.148 59 K HA -0.211 4.109 4.320 0.000 0.000 0.267 59 K C 0.110 176.702 176.600 -0.013 0.000 0.996 59 K CA 0.598 56.818 56.287 -0.111 0.000 0.737 59 K CB -0.924 31.558 32.500 -0.030 0.000 1.308 59 K HN 0.508 nan 8.250 nan 0.000 0.470 60 R N 1.483 121.946 120.500 -0.062 0.000 2.500 60 R HA 0.255 4.595 4.340 0.000 0.000 0.299 60 R C -1.230 175.149 176.300 0.132 0.000 1.038 60 R CA -0.879 55.240 56.100 0.032 0.000 0.903 60 R CB 0.872 31.152 30.300 -0.032 0.000 1.177 60 R HN 0.126 nan 8.270 nan 0.000 0.455 61 L N 3.456 124.848 121.223 0.282 0.000 2.319 61 L HA 0.444 4.784 4.340 0.000 0.000 0.280 61 L C -1.151 175.829 176.870 0.184 0.000 1.099 61 L CA 0.588 55.602 54.840 0.290 0.000 0.828 61 L CB 1.495 43.732 42.059 0.296 0.000 1.150 61 L HN 0.601 nan 8.230 nan 0.000 0.442 62 S N 3.639 119.414 115.700 0.125 0.000 2.568 62 S HA 0.983 5.453 4.470 0.000 0.000 0.293 62 S C -0.805 173.849 174.600 0.091 0.000 1.089 62 S CA -0.386 57.870 58.200 0.093 0.000 0.945 62 S CB 1.821 65.047 63.200 0.044 0.000 1.077 62 S HN 0.994 nan 8.310 nan 0.000 0.485 63 A N 1.193 124.059 122.820 0.077 0.000 2.515 63 A HA 0.854 5.174 4.320 0.000 0.000 0.298 63 A C -1.377 176.226 177.584 0.031 0.000 1.059 63 A CA -0.781 51.292 52.037 0.059 0.000 0.698 63 A CB 1.287 20.323 19.000 0.061 0.000 1.289 63 A HN 0.798 nan 8.150 nan 0.000 0.404 64 V N 0.460 120.389 119.914 0.024 0.000 2.760 64 V HA 0.679 4.799 4.120 0.000 0.000 0.309 64 V C -0.629 175.441 176.094 -0.039 0.000 1.077 64 V CA -0.761 61.551 62.300 0.019 0.000 0.910 64 V CB 1.490 33.358 31.823 0.075 0.000 1.008 64 V HN 0.723 nan 8.190 nan 0.000 0.424 65 V N 3.207 123.079 119.914 -0.070 0.000 2.448 65 V HA 0.789 4.909 4.120 0.000 0.000 0.295 65 V C 0.084 176.189 176.094 0.018 0.000 1.025 65 V CA -0.214 62.025 62.300 -0.101 0.000 0.859 65 V CB 1.747 33.392 31.823 -0.296 0.000 0.988 65 V HN 1.113 nan 8.190 nan 0.000 0.431 66 S N 3.897 119.579 115.700 -0.031 0.000 2.548 66 S HA 0.824 5.294 4.470 0.000 0.000 0.286 66 S C -1.405 173.132 174.600 -0.105 0.000 1.098 66 S CA -0.778 57.432 58.200 0.017 0.000 0.930 66 S CB 1.666 64.899 63.200 0.055 0.000 1.070 66 S HN 0.407 nan 8.310 nan 0.000 0.480 67 Y N 1.588 121.946 120.300 0.097 0.000 2.487 67 Y HA 0.564 5.114 4.550 0.000 0.000 0.337 67 Y C -2.216 173.696 175.900 0.020 0.000 1.076 67 Y CA -2.216 55.909 58.100 0.042 0.000 1.115 67 Y CB 1.373 39.864 38.460 0.052 0.000 1.235 67 Y HN 0.512 nan 8.280 nan 0.000 0.468 68 P HA -0.039 nan 4.420 nan 0.000 0.262 68 P C -1.046 176.308 177.300 0.090 0.000 1.199 68 P CA 0.197 63.356 63.100 0.097 0.000 0.763 68 P CB 0.310 32.054 31.700 0.072 0.000 0.790 69 N N 2.359 121.100 118.700 0.069 0.000 2.522 69 N HA -0.141 4.599 4.740 0.000 0.000 0.281 69 N C 0.729 176.279 175.510 0.067 0.000 1.267 69 N CA 1.756 54.839 53.050 0.055 0.000 0.675 69 N CB -1.638 36.871 38.487 0.037 0.000 0.890 69 N HN 0.936 nan 8.380 nan 0.000 0.542 70 G N 0.763 109.607 108.800 0.073 0.000 2.145 70 G HA2 -0.167 3.793 3.960 0.000 0.000 0.203 70 G HA3 -0.167 3.793 3.960 0.000 0.000 0.203 70 G C -1.174 173.789 174.900 0.105 0.000 1.096 70 G CA -0.080 45.066 45.100 0.075 0.000 1.282 70 G HN 0.480 nan 8.290 nan 0.000 0.474 71 D N 1.710 122.198 120.400 0.145 0.000 2.455 71 D HA 0.497 5.138 4.640 0.000 0.000 0.241 71 D C 0.530 176.942 176.300 0.188 0.000 1.138 71 D CA 1.352 55.454 54.000 0.170 0.000 0.877 71 D CB 1.170 42.102 40.800 0.219 0.000 1.187 71 D HN 0.787 nan 8.370 nan 0.000 0.451 72 S N 0.483 116.274 115.700 0.151 0.000 2.594 72 S HA 0.790 5.260 4.470 0.000 0.000 0.296 72 S C -0.651 174.037 174.600 0.146 0.000 1.124 72 S CA -1.061 57.225 58.200 0.144 0.000 1.011 72 S CB 1.784 65.040 63.200 0.095 0.000 1.016 72 S HN 0.448 nan 8.310 nan 0.000 0.485 73 A N 1.987 124.911 122.820 0.173 0.000 2.295 73 A HA 0.916 5.236 4.320 0.000 0.000 0.318 73 A C 0.116 177.743 177.584 0.070 0.000 1.134 73 A CA -0.739 51.384 52.037 0.143 0.000 0.827 73 A CB 1.500 20.630 19.000 0.217 0.000 1.136 73 A HN 0.983 nan 8.150 nan 0.000 0.493 74 T N -0.251 114.341 114.554 0.063 0.000 2.932 74 T HA 0.568 4.918 4.350 0.000 0.000 0.318 74 T C -1.871 172.862 174.700 0.055 0.000 1.265 74 T CA -0.187 61.941 62.100 0.046 0.000 1.036 74 T CB 1.366 70.260 68.868 0.044 0.000 1.209 74 T HN 1.684 nan 8.240 nan 0.000 0.484 75 V N 2.863 122.811 119.914 0.057 0.000 3.000 75 V HA 0.824 4.944 4.120 0.000 0.000 0.300 75 V C -1.473 174.677 176.094 0.094 0.000 1.251 75 V CA -0.286 62.060 62.300 0.076 0.000 0.972 75 V CB 2.407 34.277 31.823 0.079 0.000 1.065 75 V HN 1.061 nan 8.190 nan 0.000 0.431 76 S N 4.900 120.670 115.700 0.117 0.000 2.588 76 S HA 0.840 5.310 4.470 0.000 0.000 0.275 76 S C -1.806 172.932 174.600 0.231 0.000 1.130 76 S CA -0.594 57.692 58.200 0.143 0.000 0.855 76 S CB 2.056 65.310 63.200 0.090 0.000 1.116 76 S HN 1.076 nan 8.310 nan 0.000 0.472 77 Y N 1.015 121.355 120.300 0.067 0.000 2.313 77 Y HA 0.335 4.885 4.550 0.000 0.000 0.320 77 Y C -1.865 174.081 175.900 0.076 0.000 1.171 77 Y CA -0.933 57.206 58.100 0.065 0.000 1.093 77 Y CB 0.901 39.404 38.460 0.072 0.000 1.224 77 Y HN 0.665 nan 8.280 nan 0.000 0.421 78 D N 4.715 124.914 120.400 -0.336 0.000 2.358 78 D HA 0.431 5.071 4.640 0.000 0.000 0.258 78 D C -1.018 175.040 176.300 -0.404 0.000 1.223 78 D CA 0.735 54.575 54.000 -0.268 0.000 0.886 78 D CB 1.302 41.976 40.800 -0.210 0.000 1.120 78 D HN 0.326 nan 8.370 nan 0.000 0.482 79 V N 2.407 122.257 119.914 -0.107 0.000 2.969 79 V HA 0.252 4.372 4.120 0.000 0.000 0.304 79 V C -1.785 174.369 176.094 0.099 0.000 1.192 79 V CA -0.898 61.385 62.300 -0.028 0.000 0.962 79 V CB 2.543 34.434 31.823 0.112 0.000 1.045 79 V HN 0.408 nan 8.190 nan 0.000 0.428 80 D N 4.791 125.221 120.400 0.049 0.000 2.428 80 D HA 0.346 4.986 4.640 0.000 0.000 0.221 80 D C 0.929 177.233 176.300 0.008 0.000 1.123 80 D CA -0.103 53.935 54.000 0.063 0.000 0.869 80 D CB 1.177 41.972 40.800 -0.007 0.000 1.032 80 D HN 0.529 nan 8.370 nan 0.000 0.506 81 L N 2.548 123.785 121.223 0.023 0.000 2.551 81 L HA -0.037 4.303 4.340 0.000 0.000 0.228 81 L C 1.269 178.046 176.870 -0.156 0.000 1.153 81 L CA 0.251 55.051 54.840 -0.066 0.000 0.851 81 L CB -0.065 41.900 42.059 -0.158 0.000 0.959 81 L HN 0.357 nan 8.230 nan 0.000 0.451 82 D N 0.801 121.024 120.400 -0.295 0.000 2.133 82 D HA -0.179 4.461 4.640 0.000 0.000 0.195 82 D C 1.093 176.940 176.300 -0.756 0.000 0.997 82 D CA 1.298 54.803 54.000 -0.824 0.000 0.840 82 D CB -0.324 40.075 40.800 -0.670 0.000 0.947 82 D HN 0.454 nan 8.370 nan 0.000 0.452 83 N N 0.369 118.858 118.700 -0.351 0.000 2.378 83 N HA 0.073 4.813 4.740 0.000 0.000 0.243 83 N C 0.668 176.122 175.510 -0.094 0.000 1.137 83 N CA 0.040 52.965 53.050 -0.210 0.000 0.862 83 N CB 1.560 39.973 38.487 -0.123 0.000 1.116 83 N HN 0.124 nan 8.380 nan 0.000 0.499 84 V N -0.541 119.327 119.914 -0.077 0.000 3.279 84 V HA 0.201 4.321 4.120 0.000 0.000 0.213 84 V C 0.844 176.991 176.094 0.088 0.000 1.335 84 V CA 0.123 62.437 62.300 0.023 0.000 1.317 84 V CB 0.310 32.158 31.823 0.041 0.000 1.209 84 V HN 0.089 nan 8.190 nan 0.000 0.525 85 L N 2.866 124.165 121.223 0.126 0.000 2.439 85 L HA 0.359 4.699 4.340 0.000 0.000 0.261 85 L C -2.168 174.981 176.870 0.464 0.000 1.153 85 L CA -1.473 53.513 54.840 0.243 0.000 0.808 85 L CB 0.601 42.809 42.059 0.248 0.000 1.126 85 L HN 0.189 nan 8.230 nan 0.000 0.460 86 P HA 0.067 nan 4.420 nan 0.000 0.276 86 P C -0.390 177.053 177.300 0.239 0.000 1.244 86 P CA -0.500 62.857 63.100 0.428 0.000 0.801 86 P CB 0.681 32.523 31.700 0.236 0.000 1.006 87 E N 0.659 120.616 120.200 -0.404 0.000 2.347 87 E HA -0.096 4.254 4.350 0.000 0.000 0.196 87 E C -0.524 175.904 176.600 -0.288 0.000 1.008 87 E CA 0.473 56.386 56.400 -0.812 0.000 0.852 87 E CB -0.165 28.552 29.700 -1.639 0.000 0.783 87 E HN 0.386 nan 8.360 nan 0.000 0.505 88 W N 1.171 122.443 121.300 -0.047 0.000 2.529 88 W HA 0.461 5.121 4.660 0.000 0.000 0.321 88 W C -0.507 176.028 176.519 0.027 0.000 1.047 88 W CA -0.833 56.519 57.345 0.011 0.000 1.216 88 W CB 1.868 31.289 29.460 -0.066 0.000 1.357 88 W HN -0.101 nan 8.180 nan 0.000 0.489 89 V N 0.175 120.250 119.914 0.268 0.000 3.182 89 V HA 0.676 4.796 4.120 0.000 0.000 0.308 89 V C -0.741 175.416 176.094 0.104 0.000 1.240 89 V CA -1.829 60.557 62.300 0.143 0.000 1.063 89 V CB 2.113 33.984 31.823 0.079 0.000 1.076 89 V HN 0.564 nan 8.190 nan 0.000 0.446 90 R N 0.182 120.691 120.500 0.014 0.000 2.778 90 R HA 0.845 5.185 4.340 0.000 0.000 0.277 90 R C -1.100 175.070 176.300 -0.218 0.000 0.977 90 R CA -0.587 55.490 56.100 -0.039 0.000 0.950 90 R CB 2.231 32.513 30.300 -0.030 0.000 1.165 90 R HN 1.008 nan 8.270 nan 0.000 0.474 91 V N -0.875 118.889 119.914 -0.250 0.000 2.581 91 V HA 0.994 5.114 4.120 0.000 0.000 0.303 91 V C -0.057 175.824 176.094 -0.356 0.000 1.041 91 V CA -0.387 61.620 62.300 -0.489 0.000 0.907 91 V CB 1.538 33.000 31.823 -0.601 0.000 0.994 91 V HN 0.905 nan 8.190 nan 0.000 0.442 92 G N 2.845 111.118 108.800 -0.879 0.000 2.600 92 G HA2 0.654 4.614 3.960 0.000 0.000 0.293 92 G HA3 0.654 4.614 3.960 0.000 0.000 0.293 92 G C -1.821 172.651 174.900 -0.714 0.000 1.408 92 G CA -1.041 43.685 45.100 -0.622 0.000 0.782 92 G HN 0.871 nan 8.290 nan 0.000 0.482 93 L N 0.194 121.138 121.223 -0.466 0.000 2.333 93 L HA 0.839 5.179 4.340 0.000 0.000 0.269 93 L C 0.084 176.903 176.870 -0.085 0.000 1.010 93 L CA -0.917 53.689 54.840 -0.390 0.000 0.818 93 L CB 2.212 43.823 42.059 -0.747 0.000 1.306 93 L HN 0.582 nan 8.230 nan 0.000 0.430 94 S N 0.844 116.486 115.700 -0.098 0.000 2.556 94 S HA 0.932 5.402 4.470 0.000 0.000 0.271 94 S C -1.634 172.888 174.600 -0.130 0.000 1.135 94 S CA -0.201 57.924 58.200 -0.125 0.000 0.858 94 S CB 2.009 65.066 63.200 -0.238 0.000 1.114 94 S HN 0.851 nan 8.310 nan 0.000 0.468 95 A N 1.804 124.555 122.820 -0.115 0.000 2.605 95 A HA 0.842 5.162 4.320 0.000 0.000 0.294 95 A C -0.785 176.761 177.584 -0.064 0.000 1.062 95 A CA -0.230 51.762 52.037 -0.075 0.000 0.682 95 A CB 1.196 20.160 19.000 -0.060 0.000 1.278 95 A HN 1.737 nan 8.150 nan 0.000 0.410 96 S N -0.170 115.507 115.700 -0.037 0.000 2.579 96 S HA 0.915 5.385 4.470 0.000 0.000 0.272 96 S C -0.310 174.281 174.600 -0.015 0.000 1.141 96 S CA 0.128 58.307 58.200 -0.035 0.000 0.843 96 S CB 1.542 64.716 63.200 -0.043 0.000 1.122 96 S HN 2.105 nan 8.310 nan 0.000 0.468 97 T N -1.379 113.162 114.554 -0.021 0.000 2.940 97 T HA 0.933 5.283 4.350 0.000 0.000 0.288 97 T C 0.517 175.193 174.700 -0.040 0.000 1.045 97 T CA -0.203 61.885 62.100 -0.019 0.000 1.018 97 T CB 1.263 70.124 68.868 -0.011 0.000 1.151 97 T HN 1.278 nan 8.240 nan 0.000 0.529 98 G N -0.519 108.246 108.800 -0.058 0.000 3.418 98 G HA2 0.418 4.378 3.960 0.000 0.000 0.179 98 G HA3 0.418 4.378 3.960 0.000 0.000 0.179 98 G C 0.563 175.391 174.900 -0.120 0.000 1.212 98 G CA -0.426 44.624 45.100 -0.084 0.000 0.935 98 G HN 0.715 nan 8.290 nan 0.000 0.716 99 L N -0.476 120.641 121.223 -0.177 0.000 2.017 99 L HA 0.179 4.519 4.340 0.000 0.000 0.208 99 L C 0.776 177.397 176.870 -0.414 0.000 1.073 99 L CA 1.022 55.675 54.840 -0.312 0.000 0.745 99 L CB -0.210 41.605 42.059 -0.407 0.000 0.894 99 L HN 0.335 nan 8.230 nan 0.000 0.432 100 Y N 0.039 120.217 120.300 -0.203 0.000 2.458 100 Y HA 0.375 4.925 4.550 0.000 0.000 0.322 100 Y C 0.129 175.967 175.900 -0.102 0.000 1.259 100 Y CA -0.799 57.212 58.100 -0.148 0.000 1.302 100 Y CB 0.866 39.200 38.460 -0.210 0.000 1.314 100 Y HN -0.059 nan 8.280 nan 0.000 0.509 101 K N 0.066 120.544 120.400 0.130 0.000 2.548 101 K HA 0.639 4.959 4.320 0.000 0.000 0.282 101 K C -1.924 174.729 176.600 0.089 0.000 1.006 101 K CA -0.957 55.373 56.287 0.072 0.000 0.892 101 K CB 2.842 35.362 32.500 0.032 0.000 1.499 101 K HN 0.846 nan 8.250 nan 0.000 0.433 102 E N -0.622 119.622 120.200 0.074 0.000 2.388 102 E HA 0.238 4.588 4.350 0.000 0.000 0.280 102 E C -1.063 175.581 176.600 0.073 0.000 1.019 102 E CA -1.064 55.387 56.400 0.085 0.000 0.806 102 E CB 1.206 30.972 29.700 0.109 0.000 1.246 102 E HN 0.683 nan 8.360 nan 0.000 0.443 103 T N -0.493 114.108 114.554 0.079 0.000 2.918 103 T HA 0.305 4.655 4.350 0.000 0.000 0.302 103 T C -0.091 174.668 174.700 0.099 0.000 1.045 103 T CA -0.502 61.643 62.100 0.074 0.000 1.114 103 T CB 0.118 69.030 68.868 0.073 0.000 0.965 103 T HN 0.569 nan 8.240 nan 0.000 0.540 104 N N 1.159 119.905 118.700 0.076 0.000 2.757 104 N HA 0.239 4.979 4.740 0.000 0.000 0.296 104 N C -1.056 174.497 175.510 0.072 0.000 1.874 104 N CA -0.568 52.534 53.050 0.086 0.000 0.885 104 N CB 0.947 39.455 38.487 0.036 0.000 1.242 104 N HN 0.621 nan 8.380 nan 0.000 0.488 105 T N 0.967 115.589 114.554 0.114 0.000 2.832 105 T HA 0.290 4.640 4.350 0.000 0.000 0.296 105 T C 0.269 175.048 174.700 0.133 0.000 0.968 105 T CA -0.167 61.984 62.100 0.085 0.000 1.107 105 T CB 1.205 70.130 68.868 0.095 0.000 0.916 105 T HN 0.076 nan 8.240 nan 0.000 0.517 106 I N 4.258 124.852 120.570 0.041 0.000 2.339 106 I HA 0.220 4.390 4.170 0.000 0.000 0.290 106 I C 0.365 176.590 176.117 0.180 0.000 0.994 106 I CA -0.744 60.620 61.300 0.108 0.000 1.191 106 I CB 1.329 39.280 38.000 -0.081 0.000 1.343 106 I HN 0.525 nan 8.210 nan 0.000 0.458 107 L N 4.489 125.906 121.223 0.323 0.000 2.513 107 L HA 0.151 4.491 4.340 0.000 0.000 0.222 107 L C 0.830 178.020 176.870 0.533 0.000 1.096 107 L CA 0.608 55.670 54.840 0.370 0.000 0.857 107 L CB -0.280 41.916 42.059 0.228 0.000 1.026 107 L HN 0.811 nan 8.230 nan 0.000 0.469 108 S N -2.904 113.163 115.700 0.613 0.000 2.595 108 S HA 0.536 5.006 4.470 0.000 0.000 0.270 108 S C -2.193 172.864 174.600 0.761 0.000 1.145 108 S CA -0.810 57.736 58.200 0.577 0.000 0.825 108 S CB 1.430 64.825 63.200 0.326 0.000 1.107 108 S HN 0.060 nan 8.310 nan 0.000 0.461 109 W N 1.980 123.580 121.300 0.500 0.000 3.800 109 W HA 0.686 5.346 4.660 0.000 0.000 0.299 109 W C -1.481 175.286 176.519 0.413 0.000 1.231 109 W CA 0.112 57.790 57.345 0.555 0.000 1.232 109 W CB 1.456 31.373 29.460 0.762 0.000 1.291 109 W HN 1.503 nan 8.180 nan 0.000 0.514 110 S N 4.540 120.390 115.700 0.249 0.000 2.556 110 S HA 0.876 5.346 4.470 0.000 0.000 0.271 110 S C -1.819 172.609 174.600 -0.287 0.000 1.135 110 S CA -0.642 57.426 58.200 -0.220 0.000 0.858 110 S CB 2.596 65.758 63.200 -0.064 0.000 1.114 110 S HN 0.727 nan 8.310 nan 0.000 0.468 111 F N 0.630 120.040 119.950 -0.899 0.000 2.608 111 F HA 0.726 5.253 4.527 0.000 0.000 0.309 111 F C -1.286 174.269 175.800 -0.408 0.000 1.103 111 F CA 0.021 57.599 58.000 -0.704 0.000 0.954 111 F CB 2.292 40.598 39.000 -1.156 0.000 1.267 111 F HN 0.771 nan 8.300 nan 0.000 0.444 112 T N 3.392 117.434 114.554 -0.854 0.000 2.991 112 T HA 0.483 4.833 4.350 0.000 0.000 0.303 112 T C -1.478 172.821 174.700 -0.669 0.000 1.015 112 T CA -0.709 61.069 62.100 -0.537 0.000 1.007 112 T CB 1.451 70.112 68.868 -0.345 0.000 1.034 112 T HN 0.628 nan 8.240 nan 0.000 0.446 113 S N 3.222 118.685 115.700 -0.395 0.000 2.500 113 S HA 0.717 5.187 4.470 0.000 0.000 0.301 113 S C -1.294 173.270 174.600 -0.060 0.000 1.092 113 S CA -0.814 57.281 58.200 -0.175 0.000 1.030 113 S CB 0.614 63.825 63.200 0.017 0.000 1.031 113 S HN 0.528 nan 8.310 nan 0.000 0.483 114 K N 3.873 124.256 120.400 -0.027 0.000 2.427 114 K HA 0.456 4.776 4.320 0.000 0.000 0.252 114 K C -1.377 175.218 176.600 -0.007 0.000 0.931 114 K CA -0.659 55.614 56.287 -0.023 0.000 0.793 114 K CB 1.996 34.468 32.500 -0.045 0.000 1.211 114 K HN 0.592 nan 8.250 nan 0.000 0.426 115 L N 3.746 124.958 121.223 -0.018 0.000 2.301 115 L HA 0.358 4.698 4.340 0.000 0.000 0.278 115 L C -0.345 176.515 176.870 -0.017 0.000 1.022 115 L CA -0.542 54.279 54.840 -0.032 0.000 0.854 115 L CB 0.848 42.853 42.059 -0.090 0.000 1.226 115 L HN 0.348 nan 8.230 nan 0.000 0.429 116 K N 1.966 122.361 120.400 -0.009 0.000 2.159 116 K HA 0.568 4.888 4.320 0.000 0.000 0.266 116 K C -0.382 176.218 176.600 0.001 0.000 0.975 116 K CA -0.488 55.799 56.287 -0.000 0.000 0.865 116 K CB 2.536 35.036 32.500 0.001 0.000 1.087 116 K HN 0.405 nan 8.250 nan 0.000 0.446 117 S N 1.116 116.819 115.700 0.004 0.000 2.869 117 S HA 0.164 4.634 4.470 0.000 0.000 0.237 117 S C 0.796 175.397 174.600 0.003 0.000 1.077 117 S CA -0.517 57.685 58.200 0.004 0.000 1.140 117 S CB 0.279 63.481 63.200 0.003 0.000 1.187 117 S HN 0.779 nan 8.310 nan 0.000 0.571 118 N N 1.171 119.869 118.700 -0.004 0.000 2.218 118 N HA 0.141 4.881 4.740 0.000 0.000 0.231 118 N C -0.116 175.372 175.510 -0.037 0.000 1.036 118 N CA 0.465 53.508 53.050 -0.012 0.000 1.139 118 N CB -1.119 37.360 38.487 -0.013 0.000 1.456 118 N HN 0.364 nan 8.380 nan 0.000 0.608 119 S N -0.366 115.307 115.700 -0.045 0.000 3.367 119 S HA -0.168 4.302 4.470 0.000 0.000 0.375 119 S C -0.647 173.870 174.600 -0.138 0.000 0.962 119 S CA 1.009 59.168 58.200 -0.068 0.000 1.229 119 S CB -2.537 60.635 63.200 -0.047 0.000 0.905 119 S HN 0.615 nan 8.310 nan 0.000 0.482 120 T N 1.148 115.597 114.554 -0.174 0.000 3.429 120 T HA -0.207 4.143 4.350 0.000 0.000 0.417 120 T C 0.186 174.473 174.700 -0.688 0.000 0.767 120 T CA 1.272 63.144 62.100 -0.381 0.000 2.141 120 T CB -1.806 66.828 68.868 -0.391 0.000 1.699 120 T HN 1.767 nan 8.240 nan 0.000 0.685 121 H N -1.071 117.990 119.070 -0.016 0.000 2.506 121 H HA -0.075 4.481 4.556 0.000 0.000 0.323 121 H C -0.307 175.010 175.328 -0.018 0.000 1.076 121 H CA 1.274 57.310 56.048 -0.020 0.000 1.108 121 H CB -1.254 28.493 29.762 -0.025 0.000 1.569 121 H HN 0.544 nan 8.280 nan 0.000 0.399 122 E N 0.619 120.827 120.200 0.013 0.000 2.212 122 E HA 0.700 5.050 4.350 0.000 0.000 0.270 122 E C 0.325 176.942 176.600 0.027 0.000 0.956 122 E CA -0.339 56.073 56.400 0.021 0.000 0.825 122 E CB 1.988 31.674 29.700 -0.024 0.000 1.167 122 E HN 0.573 nan 8.360 nan 0.000 0.400 123 T N 1.010 115.581 114.554 0.029 0.000 2.865 123 T HA 0.579 4.929 4.350 0.000 0.000 0.294 123 T C -0.590 174.124 174.700 0.023 0.000 1.119 123 T CA -0.988 61.125 62.100 0.022 0.000 1.007 123 T CB 1.198 70.078 68.868 0.021 0.000 1.225 123 T HN 0.160 nan 8.240 nan 0.000 0.515 124 N N 0.034 118.744 118.700 0.018 0.000 2.269 124 N HA 0.800 5.540 4.740 0.000 0.000 0.304 124 N C -1.331 174.195 175.510 0.026 0.000 1.072 124 N CA -0.567 52.503 53.050 0.032 0.000 0.802 124 N CB 2.001 40.512 38.487 0.039 0.000 1.348 124 N HN 0.989 nan 8.380 nan 0.000 0.484 125 A N 0.982 123.828 122.820 0.043 0.000 2.486 125 A HA 0.750 5.070 4.320 0.000 0.000 0.300 125 A C -1.754 175.876 177.584 0.077 0.000 1.048 125 A CA -0.485 51.572 52.037 0.033 0.000 0.696 125 A CB 1.047 20.050 19.000 0.005 0.000 1.278 125 A HN 0.555 nan 8.150 nan 0.000 0.405 126 L N 1.394 122.668 121.223 0.085 0.000 2.381 126 L HA 0.898 5.238 4.340 0.000 0.000 0.268 126 L C -1.037 175.898 176.870 0.108 0.000 0.997 126 L CA -0.174 54.749 54.840 0.139 0.000 0.818 126 L CB 2.100 44.297 42.059 0.229 0.000 1.310 126 L HN 0.921 nan 8.230 nan 0.000 0.416 127 H N 3.547 122.594 119.070 -0.038 0.000 3.026 127 H HA 0.632 5.188 4.556 0.000 0.000 0.352 127 H C -1.839 173.412 175.328 -0.128 0.000 1.090 127 H CA -0.766 55.184 56.048 -0.164 0.000 1.268 127 H CB 1.228 30.903 29.762 -0.145 0.000 1.816 127 H HN 0.504 nan 8.280 nan 0.000 0.518 128 F N 3.012 122.487 119.950 -0.792 0.000 2.599 128 F HA 0.668 5.195 4.527 0.000 0.000 0.311 128 F C -1.477 173.691 175.800 -1.054 0.000 1.076 128 F CA -1.307 56.106 58.000 -0.978 0.000 0.937 128 F CB 1.902 40.234 39.000 -1.113 0.000 1.282 128 F HN 0.546 nan 8.300 nan 0.000 0.460 129 M N 4.040 123.240 119.600 -0.666 0.000 2.182 129 M HA 0.513 4.993 4.480 0.000 0.000 0.266 129 M C -2.489 173.545 176.300 -0.444 0.000 0.989 129 M CA -0.319 54.704 55.300 -0.463 0.000 1.003 129 M CB 1.270 33.687 32.600 -0.306 0.000 1.812 129 M HN 0.665 nan 8.290 nan 0.000 0.472 130 F N 3.800 123.729 119.950 -0.035 0.000 2.391 130 F HA 0.404 4.931 4.527 0.000 0.000 0.359 130 F C 0.839 176.523 175.800 -0.193 0.000 1.122 130 F CA -0.535 57.333 58.000 -0.221 0.000 1.120 130 F CB 0.576 39.252 39.000 -0.538 0.000 1.142 130 F HN 0.573 nan 8.300 nan 0.000 0.483 131 N N 2.859 121.555 118.700 -0.007 0.000 2.279 131 N HA 0.085 4.825 4.740 0.000 0.000 0.226 131 N C -0.762 174.749 175.510 0.002 0.000 1.126 131 N CA 0.172 53.238 53.050 0.026 0.000 0.846 131 N CB 0.336 38.846 38.487 0.038 0.000 1.050 131 N HN 0.692 nan 8.380 nan 0.000 0.502 132 Q N -0.291 119.425 119.800 -0.140 0.000 2.844 132 Q HA 0.098 4.438 4.340 0.000 0.000 0.230 132 Q C -1.864 173.987 176.000 -0.248 0.000 1.005 132 Q CA -0.384 55.383 55.803 -0.059 0.000 1.020 132 Q CB 0.382 29.133 28.738 0.022 0.000 1.920 132 Q HN -0.024 nan 8.270 nan 0.000 0.488 133 F N 1.129 121.146 119.950 0.112 0.000 2.436 133 F HA 0.501 5.028 4.527 0.000 0.000 0.340 133 F C 0.777 176.604 175.800 0.043 0.000 1.113 133 F CA -0.393 57.639 58.000 0.054 0.000 1.022 133 F CB 2.053 41.057 39.000 0.007 0.000 1.128 133 F HN 0.382 nan 8.300 nan 0.000 0.466 134 S N 2.033 117.832 115.700 0.166 0.000 2.632 134 S HA 0.165 4.635 4.470 0.000 0.000 0.267 134 S C 1.250 175.910 174.600 0.100 0.000 1.276 134 S CA -0.523 57.743 58.200 0.110 0.000 0.998 134 S CB 1.132 64.380 63.200 0.079 0.000 0.953 134 S HN 0.812 nan 8.310 nan 0.000 0.547 135 K N 0.476 120.917 120.400 0.070 0.000 2.288 135 K HA -0.004 4.316 4.320 0.000 0.000 0.201 135 K C -0.244 176.379 176.600 0.038 0.000 1.048 135 K CA 1.075 57.392 56.287 0.051 0.000 0.956 135 K CB 0.088 32.611 32.500 0.039 0.000 0.746 135 K HN 0.591 nan 8.250 nan 0.000 0.461 136 D N 0.887 121.309 120.400 0.038 0.000 2.434 136 D HA 0.059 4.699 4.640 0.000 0.000 0.275 136 D C -1.502 174.815 176.300 0.028 0.000 1.172 136 D CA -0.379 53.636 54.000 0.025 0.000 0.916 136 D CB 0.927 41.737 40.800 0.016 0.000 1.041 136 D HN -0.061 nan 8.370 nan 0.000 0.501 137 Q N 2.497 122.317 119.800 0.033 0.000 2.566 137 Q HA 0.204 4.544 4.340 0.000 0.000 0.221 137 Q C 0.739 176.748 176.000 0.015 0.000 1.195 137 Q CA -0.090 55.735 55.803 0.036 0.000 0.967 137 Q CB 0.617 29.382 28.738 0.044 0.000 1.337 137 Q HN 0.222 nan 8.270 nan 0.000 0.553 138 K N 1.320 121.713 120.400 -0.011 0.000 2.442 138 K HA -0.096 4.224 4.320 0.000 0.000 0.198 138 K C 0.022 176.538 176.600 -0.140 0.000 1.042 138 K CA 1.152 57.398 56.287 -0.069 0.000 0.958 138 K CB 0.421 32.858 32.500 -0.106 0.000 0.766 138 K HN 0.586 nan 8.250 nan 0.000 0.474 139 D N -0.079 120.277 120.400 -0.074 0.000 2.368 139 D HA 0.040 4.680 4.640 0.000 0.000 0.218 139 D C 0.213 176.510 176.300 -0.006 0.000 1.112 139 D CA -0.036 53.889 54.000 -0.124 0.000 0.834 139 D CB 0.035 40.780 40.800 -0.092 0.000 0.953 139 D HN 0.007 nan 8.370 nan 0.000 0.505 140 L N 0.642 121.902 121.223 0.061 0.000 2.329 140 L HA 0.469 4.809 4.340 0.000 0.000 0.279 140 L C -0.093 176.831 176.870 0.090 0.000 1.014 140 L CA -1.093 53.794 54.840 0.079 0.000 0.814 140 L CB 2.460 44.543 42.059 0.039 0.000 1.257 140 L HN -0.190 nan 8.230 nan 0.000 0.424 141 I N 4.290 124.888 120.570 0.046 0.000 2.301 141 I HA 0.230 4.400 4.170 0.000 0.000 0.292 141 I C -0.244 175.873 176.117 -0.001 0.000 1.046 141 I CA -0.200 61.096 61.300 -0.006 0.000 1.282 141 I CB 0.733 38.678 38.000 -0.091 0.000 1.409 141 I HN 0.314 nan 8.210 nan 0.000 0.484 142 L N 7.414 128.632 121.223 -0.008 0.000 2.292 142 L HA 0.446 4.786 4.340 0.000 0.000 0.284 142 L C -0.194 176.656 176.870 -0.033 0.000 1.065 142 L CA -0.449 54.376 54.840 -0.025 0.000 0.806 142 L CB 0.841 42.881 42.059 -0.031 0.000 1.175 142 L HN 0.568 nan 8.230 nan 0.000 0.431 143 Q N 1.689 121.464 119.800 -0.042 0.000 2.375 143 Q HA 0.621 4.961 4.340 0.000 0.000 0.271 143 Q C 0.339 176.304 176.000 -0.059 0.000 1.074 143 Q CA -0.240 55.534 55.803 -0.049 0.000 0.808 143 Q CB 2.624 31.331 28.738 -0.052 0.000 1.327 143 Q HN 0.835 nan 8.270 nan 0.000 0.441 144 G N 2.279 111.045 108.800 -0.057 0.000 2.527 144 G HA2 -0.290 3.670 3.960 0.000 0.000 0.268 144 G HA3 -0.290 3.670 3.960 0.000 0.000 0.268 144 G C -0.140 174.730 174.900 -0.051 0.000 1.175 144 G CA 0.223 45.289 45.100 -0.058 0.000 0.962 144 G HN 0.718 nan 8.290 nan 0.000 0.560 145 D N 1.956 122.324 120.400 -0.053 0.000 2.340 145 D HA 0.426 5.066 4.640 0.000 0.000 0.220 145 D C 1.426 177.696 176.300 -0.051 0.000 1.039 145 D CA 0.895 54.867 54.000 -0.046 0.000 0.866 145 D CB -0.158 40.616 40.800 -0.043 0.000 0.913 145 D HN 0.894 nan 8.370 nan 0.000 0.523 146 A N 1.263 124.046 122.820 -0.062 0.000 2.524 146 A HA 0.379 4.699 4.320 0.000 0.000 0.250 146 A C 0.857 178.401 177.584 -0.066 0.000 1.078 146 A CA 0.143 52.135 52.037 -0.076 0.000 0.761 146 A CB -0.067 18.880 19.000 -0.089 0.000 1.012 146 A HN 0.168 nan 8.150 nan 0.000 0.500 147 T N -0.231 114.280 114.554 -0.072 0.000 2.901 147 T HA 0.827 5.177 4.350 0.000 0.000 0.293 147 T C -0.022 174.636 174.700 -0.070 0.000 1.084 147 T CA 0.011 62.079 62.100 -0.054 0.000 1.008 147 T CB 1.638 70.485 68.868 -0.034 0.000 1.170 147 T HN 1.181 nan 8.240 nan 0.000 0.509 148 T N -2.862 111.670 114.554 -0.037 0.000 2.807 148 T HA 0.724 5.074 4.350 0.000 0.000 0.277 148 T C 1.254 175.969 174.700 0.025 0.000 1.006 148 T CA -0.097 61.994 62.100 -0.016 0.000 1.006 148 T CB 0.927 69.810 68.868 0.025 0.000 1.274 148 T HN 2.122 nan 8.240 nan 0.000 0.569 149 G N 0.419 109.261 108.800 0.070 0.000 2.234 149 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 149 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 149 G C 0.368 175.304 174.900 0.060 0.000 0.987 149 G CA 0.309 45.451 45.100 0.070 0.000 0.625 149 G HN 1.252 nan 8.290 nan 0.000 0.532 150 T N 1.552 116.134 114.554 0.046 0.000 3.859 150 T HA 0.448 4.798 4.350 0.000 0.000 0.251 150 T C 0.755 175.489 174.700 0.058 0.000 1.079 150 T CA 0.851 62.974 62.100 0.039 0.000 1.151 150 T CB -0.355 68.526 68.868 0.020 0.000 1.173 150 T HN 0.684 nan 8.240 nan 0.000 0.885 151 E N 0.575 120.813 120.200 0.062 0.000 3.181 151 E HA -0.189 4.161 4.350 0.000 0.000 0.293 151 E C 0.961 177.620 176.600 0.099 0.000 0.936 151 E CA 0.342 56.785 56.400 0.071 0.000 0.975 151 E CB -1.744 27.995 29.700 0.065 0.000 1.496 151 E HN 1.043 nan 8.360 nan 0.000 0.429 152 G N -0.025 108.846 108.800 0.118 0.000 2.182 152 G HA2 -0.277 3.683 3.960 0.000 0.000 0.248 152 G HA3 -0.277 3.683 3.960 0.000 0.000 0.248 152 G C -0.327 174.738 174.900 0.274 0.000 1.042 152 G CA 0.256 45.459 45.100 0.171 0.000 0.775 152 G HN 0.223 nan 8.290 nan 0.000 0.501 153 N N -1.073 117.757 118.700 0.217 0.000 2.321 153 N HA 0.661 5.401 4.740 0.000 0.000 0.290 153 N C -0.917 174.563 175.510 -0.051 0.000 1.212 153 N CA -0.792 52.362 53.050 0.173 0.000 0.767 153 N CB 1.783 40.333 38.487 0.103 0.000 1.494 153 N HN 0.326 nan 8.380 nan 0.000 0.479 154 L N 1.628 122.633 121.223 -0.362 0.000 2.262 154 L HA 0.467 4.807 4.340 0.000 0.000 0.288 154 L C -0.478 176.235 176.870 -0.262 0.000 1.035 154 L CA -0.316 54.213 54.840 -0.518 0.000 0.820 154 L CB 0.223 41.617 42.059 -1.107 0.000 1.204 154 L HN 0.272 nan 8.230 nan 0.000 0.424 155 R N 6.284 126.689 120.500 -0.160 0.000 2.391 155 R HA 0.233 4.573 4.340 0.000 0.000 0.310 155 R C 0.932 177.174 176.300 -0.096 0.000 1.174 155 R CA -0.225 55.821 56.100 -0.090 0.000 1.118 155 R CB 0.508 30.779 30.300 -0.047 0.000 1.134 155 R HN 0.858 nan 8.270 nan 0.000 0.524 156 L N 0.690 121.852 121.223 -0.103 0.000 2.083 156 L HA -0.139 4.201 4.340 0.000 0.000 0.209 156 L C 1.125 177.950 176.870 -0.074 0.000 1.083 156 L CA 1.509 56.285 54.840 -0.107 0.000 0.752 156 L CB -0.181 41.809 42.059 -0.116 0.000 0.899 156 L HN 0.503 nan 8.230 nan 0.000 0.433 157 T N -3.245 111.279 114.554 -0.049 0.000 2.930 157 T HA 0.382 4.732 4.350 0.000 0.000 0.290 157 T C -0.189 174.495 174.700 -0.027 0.000 1.052 157 T CA -0.928 61.150 62.100 -0.037 0.000 1.017 157 T CB 2.211 71.064 68.868 -0.025 0.000 1.137 157 T HN 0.012 nan 8.240 nan 0.000 0.511 158 R N 0.356 120.842 120.500 -0.025 0.000 2.537 158 R HA 0.506 4.846 4.340 0.000 0.000 0.280 158 R C -0.915 175.379 176.300 -0.010 0.000 1.058 158 R CA -0.366 55.723 56.100 -0.019 0.000 1.057 158 R CB 0.129 30.416 30.300 -0.021 0.000 0.973 158 R HN 0.558 nan 8.270 nan 0.000 0.438 159 V N 4.912 124.822 119.914 -0.006 0.000 2.638 159 V HA 0.384 4.504 4.120 0.000 0.000 0.306 159 V C -0.378 175.717 176.094 0.001 0.000 1.052 159 V CA -0.378 61.923 62.300 0.002 0.000 0.885 159 V CB 2.159 33.987 31.823 0.008 0.000 0.999 159 V HN 1.121 nan 8.190 nan 0.000 0.424 160 S N 4.258 119.960 115.700 0.003 0.000 2.626 160 S HA 0.165 4.635 4.470 0.000 0.000 0.257 160 S C 1.604 176.207 174.600 0.005 0.000 1.288 160 S CA 0.171 58.372 58.200 0.002 0.000 0.980 160 S CB 0.972 64.173 63.200 0.002 0.000 0.975 160 S HN 1.462 nan 8.310 nan 0.000 0.577 161 S N 1.470 117.173 115.700 0.005 0.000 2.370 161 S HA -0.249 4.221 4.470 0.000 0.000 0.226 161 S C 1.564 176.170 174.600 0.010 0.000 1.033 161 S CA 1.340 59.544 58.200 0.006 0.000 1.011 161 S CB -1.157 62.046 63.200 0.005 0.000 0.852 161 S HN 0.909 nan 8.310 nan 0.000 0.457 162 N N 1.466 120.172 118.700 0.010 0.000 2.463 162 N HA 0.140 4.880 4.740 0.000 0.000 0.181 162 N C 1.089 176.608 175.510 0.016 0.000 1.078 162 N CA 0.798 53.856 53.050 0.012 0.000 0.902 162 N CB -0.040 38.454 38.487 0.011 0.000 0.970 162 N HN 0.729 nan 8.380 nan 0.000 0.451 163 G N -0.209 108.600 108.800 0.016 0.000 2.237 163 G HA2 -0.163 3.797 3.960 0.000 0.000 0.153 163 G HA3 -0.163 3.797 3.960 0.000 0.000 0.153 163 G C -0.750 174.163 174.900 0.022 0.000 1.039 163 G CA -0.242 44.870 45.100 0.020 0.000 0.719 163 G HN 0.335 nan 8.290 nan 0.000 0.491 164 S N 1.808 117.519 115.700 0.019 0.000 2.473 164 S HA 0.743 5.213 4.470 0.000 0.000 0.307 164 S C -2.243 172.368 174.600 0.018 0.000 1.094 164 S CA -1.118 57.094 58.200 0.020 0.000 1.070 164 S CB 2.783 65.993 63.200 0.017 0.000 1.019 164 S HN 0.305 nan 8.310 nan 0.000 0.480 165 P HA 0.119 nan 4.420 nan 0.000 0.271 165 P C -0.986 176.320 177.300 0.010 0.000 1.216 165 P CA -0.395 62.717 63.100 0.021 0.000 0.776 165 P CB 0.530 32.251 31.700 0.035 0.000 0.881 166 Q N 1.178 120.978 119.800 0.000 0.000 2.215 166 Q HA 0.517 4.857 4.340 0.000 0.000 0.256 166 Q C 0.766 176.755 176.000 -0.018 0.000 0.972 166 Q CA -0.592 55.204 55.803 -0.011 0.000 0.889 166 Q CB 1.575 30.304 28.738 -0.015 0.000 1.281 166 Q HN 0.524 nan 8.270 nan 0.000 0.456 167 G N -0.051 108.730 108.800 -0.032 0.000 2.557 167 G HA2 0.266 4.226 3.960 0.000 0.000 0.292 167 G HA3 0.266 4.226 3.960 0.000 0.000 0.292 167 G C -0.380 174.492 174.900 -0.046 0.000 1.237 167 G CA -0.424 44.648 45.100 -0.046 0.000 0.978 167 G HN 0.704 nan 8.290 nan 0.000 0.498 168 S N -1.452 114.216 115.700 -0.055 0.000 3.268 168 S HA -0.164 4.306 4.470 0.000 0.000 0.347 168 S C 0.395 174.969 174.600 -0.044 0.000 0.925 168 S CA 0.788 58.957 58.200 -0.051 0.000 1.286 168 S CB -1.517 61.652 63.200 -0.053 0.000 0.890 168 S HN 1.065 nan 8.310 nan 0.000 0.495 169 S N -0.118 115.558 115.700 -0.040 0.000 2.537 169 S HA 0.774 5.244 4.470 0.000 0.000 0.301 169 S C -0.528 174.045 174.600 -0.046 0.000 1.092 169 S CA -0.315 57.861 58.200 -0.040 0.000 1.048 169 S CB 1.990 65.171 63.200 -0.033 0.000 1.053 169 S HN 1.184 nan 8.310 nan 0.000 0.501 170 V N 3.714 123.595 119.914 -0.054 0.000 2.655 170 V HA 0.820 4.940 4.120 0.000 0.000 0.301 170 V C -0.137 175.911 176.094 -0.076 0.000 1.082 170 V CA 0.242 62.501 62.300 -0.069 0.000 0.899 170 V CB 1.178 32.954 31.823 -0.078 0.000 1.014 170 V HN 1.066 nan 8.190 nan 0.000 0.429 171 G N 5.957 114.706 108.800 -0.085 0.000 2.533 171 G HA2 0.852 4.812 3.960 0.000 0.000 0.304 171 G HA3 0.852 4.812 3.960 0.000 0.000 0.304 171 G C -1.329 173.508 174.900 -0.105 0.000 1.263 171 G CA -0.934 44.113 45.100 -0.088 0.000 0.964 171 G HN 0.785 nan 8.290 nan 0.000 0.479 172 R N -0.609 119.836 120.500 -0.091 0.000 2.740 172 R HA 0.735 5.075 4.340 0.000 0.000 0.273 172 R C -1.263 175.013 176.300 -0.041 0.000 0.998 172 R CA -0.918 55.143 56.100 -0.065 0.000 0.900 172 R CB 2.611 32.876 30.300 -0.059 0.000 1.223 172 R HN 0.750 nan 8.270 nan 0.000 0.466 173 A N 2.448 125.248 122.820 -0.033 0.000 2.381 173 A HA 0.689 5.009 4.320 0.000 0.000 0.299 173 A C -1.436 176.186 177.584 0.064 0.000 1.049 173 A CA -0.609 51.419 52.037 -0.015 0.000 0.715 173 A CB 1.001 19.950 19.000 -0.084 0.000 1.222 173 A HN 0.395 nan 8.150 nan 0.000 0.428 174 L N 1.898 123.194 121.223 0.122 0.000 2.362 174 L HA 0.565 4.905 4.340 0.000 0.000 0.271 174 L C -0.228 176.783 176.870 0.236 0.000 1.002 174 L CA -0.361 54.575 54.840 0.160 0.000 0.818 174 L CB 1.454 43.540 42.059 0.046 0.000 1.298 174 L HN 0.700 nan 8.230 nan 0.000 0.420 175 F N 1.018 121.032 119.950 0.107 0.000 2.518 175 F HA 0.013 4.540 4.527 0.000 0.000 0.359 175 F C 1.133 176.925 175.800 -0.013 0.000 1.118 175 F CA 0.224 58.170 58.000 -0.090 0.000 1.287 175 F CB 0.472 39.217 39.000 -0.426 0.000 1.132 175 F HN 0.514 nan 8.300 nan 0.000 0.587 176 Y N 4.298 124.146 120.300 -0.753 0.000 2.181 176 Y HA 0.017 4.567 4.550 0.000 0.000 0.288 176 Y C 1.266 176.935 175.900 -0.385 0.000 1.146 176 Y CA 1.387 59.172 58.100 -0.526 0.000 1.164 176 Y CB -0.533 37.589 38.460 -0.564 0.000 0.982 176 Y HN 0.580 nan 8.280 nan 0.000 0.515 177 A N 1.144 123.780 122.820 -0.307 0.000 2.401 177 A HA 0.358 4.678 4.320 0.000 0.000 0.259 177 A C -2.347 175.358 177.584 0.203 0.000 1.103 177 A CA -1.438 50.643 52.037 0.073 0.000 0.789 177 A CB -0.416 18.741 19.000 0.262 0.000 1.035 177 A HN 0.167 nan 8.150 nan 0.000 0.491 178 P HA 0.220 nan 4.420 nan 0.000 0.269 178 P C -0.790 176.763 177.300 0.421 0.000 1.211 178 P CA 0.026 63.276 63.100 0.249 0.000 0.781 178 P CB 0.498 32.291 31.700 0.156 0.000 0.877 179 V N 1.881 122.045 119.914 0.417 0.000 2.588 179 V HA 0.184 4.304 4.120 0.000 0.000 0.304 179 V C -0.104 176.120 176.094 0.217 0.000 1.042 179 V CA -0.432 62.074 62.300 0.344 0.000 0.877 179 V CB 1.420 33.401 31.823 0.262 0.000 0.996 179 V HN 0.581 nan 8.190 nan 0.000 0.425 180 H N 4.590 123.520 119.070 -0.233 0.000 2.914 180 H HA 0.219 4.775 4.556 0.000 0.000 0.264 180 H C 0.906 176.040 175.328 -0.324 0.000 1.433 180 H CA -0.648 54.933 56.048 -0.779 0.000 1.342 180 H CB 0.786 29.828 29.762 -1.201 0.000 1.582 180 H HN 0.749 nan 8.280 nan 0.000 0.525 181 I N 2.314 122.829 120.570 -0.093 0.000 2.617 181 I HA 0.073 4.243 4.170 0.000 0.000 0.256 181 I C 0.323 176.496 176.117 0.094 0.000 1.167 181 I CA 0.196 61.540 61.300 0.073 0.000 1.469 181 I CB -0.166 37.948 38.000 0.191 0.000 1.098 181 I HN 0.349 nan 8.210 nan 0.000 0.436 182 W N 0.887 122.075 121.300 -0.188 0.000 3.107 182 W HA 0.779 5.439 4.660 0.000 0.000 0.331 182 W C -1.453 174.854 176.519 -0.353 0.000 1.204 182 W CA -1.197 56.046 57.345 -0.170 0.000 1.184 182 W CB 1.172 30.620 29.460 -0.020 0.000 1.421 182 W HN -0.040 nan 8.180 nan 0.000 0.544 183 E N 1.893 121.976 120.200 -0.195 0.000 2.378 183 E HA 0.211 4.561 4.350 0.000 0.000 0.283 183 E C -0.207 176.479 176.600 0.143 0.000 0.979 183 E CA -0.230 55.992 56.400 -0.296 0.000 0.795 183 E CB 2.265 31.694 29.700 -0.451 0.000 1.221 183 E HN 0.530 nan 8.360 nan 0.000 0.428 184 S N 1.004 116.816 115.700 0.186 0.000 2.442 184 S HA -0.076 4.394 4.470 0.000 0.000 0.236 184 S C 1.361 176.038 174.600 0.128 0.000 1.007 184 S CA 1.162 59.505 58.200 0.237 0.000 0.965 184 S CB 0.114 63.445 63.200 0.218 0.000 0.773 184 S HN 0.415 nan 8.310 nan 0.000 0.504 185 S N 1.285 117.033 115.700 0.080 0.000 2.503 185 S HA 0.362 4.832 4.470 0.000 0.000 0.217 185 S C 0.937 175.561 174.600 0.039 0.000 0.999 185 S CA 0.064 58.295 58.200 0.052 0.000 0.914 185 S CB -0.057 63.165 63.200 0.038 0.000 0.782 185 S HN 0.583 nan 8.310 nan 0.000 0.520 186 A N 2.021 124.865 122.820 0.040 0.000 2.545 186 A HA 0.263 4.583 4.320 0.000 0.000 0.253 186 A C 1.360 178.963 177.584 0.032 0.000 1.074 186 A CA -0.065 51.988 52.037 0.026 0.000 0.760 186 A CB 0.022 19.037 19.000 0.025 0.000 1.005 186 A HN 0.409 nan 8.150 nan 0.000 0.506 187 V N 2.679 122.601 119.914 0.015 0.000 3.129 187 V HA 0.261 4.381 4.120 0.000 0.000 0.259 187 V C 0.604 176.694 176.094 -0.006 0.000 1.116 187 V CA 1.638 63.942 62.300 0.005 0.000 1.127 187 V CB -0.196 31.627 31.823 -0.000 0.000 0.742 187 V HN 1.272 nan 8.190 nan 0.000 0.474 188 V N 0.765 120.675 119.914 -0.006 0.000 2.624 188 V HA 0.850 4.970 4.120 0.000 0.000 0.294 188 V C -0.292 175.798 176.094 -0.006 0.000 1.077 188 V CA -0.008 62.279 62.300 -0.022 0.000 0.905 188 V CB 0.968 32.765 31.823 -0.045 0.000 1.025 188 V HN 0.729 nan 8.190 nan 0.000 0.440 189 A N 5.236 128.069 122.820 0.021 0.000 2.306 189 A HA 1.040 5.360 4.320 0.000 0.000 0.330 189 A C 0.091 177.706 177.584 0.052 0.000 1.146 189 A CA 0.160 52.236 52.037 0.065 0.000 0.827 189 A CB 1.568 20.659 19.000 0.152 0.000 1.178 189 A HN 2.145 nan 8.150 nan 0.000 0.490 190 S N -0.173 115.579 115.700 0.086 0.000 2.565 190 S HA 0.763 5.233 4.470 0.000 0.000 0.274 190 S C -0.878 173.797 174.600 0.126 0.000 1.144 190 S CA -0.616 57.599 58.200 0.024 0.000 0.849 190 S CB 0.682 63.822 63.200 -0.101 0.000 1.103 190 S HN 1.909 nan 8.310 nan 0.000 0.455 191 F N -0.716 119.244 119.950 0.017 0.000 2.645 191 F HA 0.976 5.503 4.527 0.000 0.000 0.310 191 F C -1.284 174.447 175.800 -0.115 0.000 1.102 191 F CA -0.866 57.049 58.000 -0.141 0.000 0.952 191 F CB 1.289 40.253 39.000 -0.061 0.000 1.326 191 F HN 0.915 nan 8.300 nan 0.000 0.456 192 E N 1.227 121.460 120.200 0.056 0.000 2.381 192 E HA 0.778 5.128 4.350 0.000 0.000 0.286 192 E C -2.007 174.608 176.600 0.025 0.000 0.960 192 E CA -1.088 55.356 56.400 0.073 0.000 0.793 192 E CB 1.616 31.290 29.700 -0.043 0.000 1.225 192 E HN 1.200 nan 8.360 nan 0.000 0.420 193 A N 1.760 124.648 122.820 0.114 0.000 2.498 193 A HA 0.917 5.237 4.320 0.000 0.000 0.298 193 A C -0.853 176.818 177.584 0.146 0.000 1.075 193 A CA -0.691 51.430 52.037 0.140 0.000 0.714 193 A CB 2.153 21.186 19.000 0.055 0.000 1.299 193 A HN 0.560 nan 8.150 nan 0.000 0.407 194 T N 1.260 115.972 114.554 0.264 0.000 2.933 194 T HA 0.722 5.072 4.350 0.000 0.000 0.305 194 T C -1.188 173.793 174.700 0.468 0.000 1.092 194 T CA -0.207 61.994 62.100 0.170 0.000 1.008 194 T CB 1.007 69.921 68.868 0.077 0.000 1.102 194 T HN 1.083 nan 8.240 nan 0.000 0.469 195 F N -0.876 119.171 119.950 0.162 0.000 2.608 195 F HA 0.738 5.265 4.527 0.000 0.000 0.309 195 F C -0.299 175.619 175.800 0.197 0.000 1.103 195 F CA -1.223 56.928 58.000 0.253 0.000 0.954 195 F CB 0.778 39.897 39.000 0.197 0.000 1.267 195 F HN 0.487 nan 8.300 nan 0.000 0.444 196 T N 1.311 116.054 114.554 0.315 0.000 2.767 196 T HA 0.723 5.073 4.350 0.000 0.000 0.284 196 T C -0.851 174.017 174.700 0.279 0.000 0.973 196 T CA -0.466 61.716 62.100 0.136 0.000 0.996 196 T CB 0.861 69.762 68.868 0.056 0.000 0.927 196 T HN 0.676 nan 8.240 nan 0.000 0.456 197 F N 1.312 121.351 119.950 0.147 0.000 2.546 197 F HA 0.799 5.326 4.527 0.000 0.000 0.320 197 F C -1.131 174.771 175.800 0.170 0.000 1.076 197 F CA -2.096 56.022 58.000 0.197 0.000 0.928 197 F CB 1.448 40.602 39.000 0.256 0.000 1.189 197 F HN 0.576 nan 8.300 nan 0.000 0.465 198 L N 4.598 125.972 121.223 0.252 0.000 2.377 198 L HA 0.581 4.921 4.340 0.000 0.000 0.270 198 L C -1.453 175.581 176.870 0.272 0.000 0.991 198 L CA -0.559 54.392 54.840 0.185 0.000 0.851 198 L CB 1.064 43.190 42.059 0.111 0.000 1.218 198 L HN 0.751 nan 8.230 nan 0.000 0.420 199 I N 5.089 125.872 120.570 0.354 0.000 2.353 199 I HA 0.368 4.538 4.170 0.000 0.000 0.293 199 I C -0.228 175.997 176.117 0.181 0.000 0.992 199 I CA -0.278 61.195 61.300 0.288 0.000 1.268 199 I CB 1.454 39.676 38.000 0.371 0.000 1.387 199 I HN 0.490 nan 8.210 nan 0.000 0.478 200 K N 3.890 124.368 120.400 0.130 0.000 2.443 200 K HA 0.585 4.905 4.320 0.000 0.000 0.252 200 K C -1.344 175.304 176.600 0.080 0.000 0.933 200 K CA -0.500 55.840 56.287 0.087 0.000 0.792 200 K CB 2.124 34.667 32.500 0.072 0.000 1.185 200 K HN 0.517 nan 8.250 nan 0.000 0.425 201 S N 3.335 119.075 115.700 0.066 0.000 2.614 201 S HA 0.436 4.907 4.470 0.000 0.000 0.288 201 S C -2.090 172.545 174.600 0.059 0.000 1.137 201 S CA -1.456 56.788 58.200 0.072 0.000 0.992 201 S CB 1.286 64.540 63.200 0.089 0.000 1.026 201 S HN 0.517 nan 8.310 nan 0.000 0.486 202 P HA 0.064 nan 4.420 nan 0.000 0.220 202 P C 0.211 177.549 177.300 0.063 0.000 1.154 202 P CA 0.802 63.932 63.100 0.050 0.000 0.830 202 P CB -0.330 31.397 31.700 0.044 0.000 0.803 203 D N -0.417 120.039 120.400 0.093 0.000 2.494 203 D HA 0.030 4.670 4.640 0.000 0.000 0.249 203 D C -0.081 176.308 176.300 0.149 0.000 1.223 203 D CA -0.293 53.784 54.000 0.129 0.000 0.865 203 D CB -1.076 39.830 40.800 0.176 0.000 0.974 203 D HN -0.204 nan 8.370 nan 0.000 0.491 204 S N 1.220 116.972 115.700 0.088 0.000 3.373 204 S HA -0.256 4.214 4.470 0.000 0.000 0.158 204 S C -0.180 174.457 174.600 0.063 0.000 0.370 204 S CA 0.581 58.810 58.200 0.049 0.000 1.391 204 S CB -1.063 62.135 63.200 -0.005 0.000 0.753 204 S HN 0.591 nan 8.310 nan 0.000 0.251 205 H N -0.309 118.775 119.070 0.023 0.000 3.061 205 H HA 0.251 4.807 4.556 0.000 0.000 0.210 205 H C -2.916 172.414 175.328 0.003 0.000 1.326 205 H CA -1.816 54.200 56.048 -0.052 0.000 1.380 205 H CB 0.358 29.981 29.762 -0.232 0.000 2.147 205 H HN 0.200 nan 8.280 nan 0.000 0.562 206 P HA 0.436 nan 4.420 nan 0.000 0.271 206 P C -0.625 176.796 177.300 0.201 0.000 1.233 206 P CA -0.042 63.165 63.100 0.178 0.000 0.789 206 P CB 1.302 33.085 31.700 0.138 0.000 0.951 207 A N 0.623 123.524 122.820 0.134 0.000 2.599 207 A HA 0.371 4.691 4.320 0.000 0.000 0.294 207 A C -0.201 177.422 177.584 0.064 0.000 1.055 207 A CA -0.456 51.631 52.037 0.084 0.000 0.683 207 A CB 0.642 19.567 19.000 -0.124 0.000 1.278 207 A HN 0.469 nan 8.150 nan 0.000 0.412 208 D N 0.134 120.567 120.400 0.056 0.000 2.417 208 D HA 0.400 5.040 4.640 0.000 0.000 0.207 208 D C 0.987 177.346 176.300 0.099 0.000 1.075 208 D CA 1.570 55.614 54.000 0.074 0.000 0.851 208 D CB 1.117 41.937 40.800 0.034 0.000 0.976 208 D HN 1.442 nan 8.370 nan 0.000 0.505 209 G N 0.886 109.743 108.800 0.094 0.000 2.428 209 G HA2 -0.102 3.858 3.960 0.000 0.000 0.202 209 G HA3 -0.102 3.858 3.960 0.000 0.000 0.202 209 G C -1.000 173.916 174.900 0.027 0.000 1.247 209 G CA -0.667 44.490 45.100 0.095 0.000 1.020 209 G HN 0.116 nan 8.290 nan 0.000 0.529 210 I N 0.233 120.791 120.570 -0.019 0.000 2.994 210 I HA 0.737 4.907 4.170 0.000 0.000 0.306 210 I C 0.185 176.266 176.117 -0.059 0.000 1.195 210 I CA -0.713 60.549 61.300 -0.062 0.000 1.001 210 I CB 2.234 40.180 38.000 -0.090 0.000 1.244 210 I HN 1.469 nan 8.210 nan 0.000 0.437 211 A N 3.122 125.904 122.820 -0.064 0.000 2.486 211 A HA 0.732 5.052 4.320 0.000 0.000 0.300 211 A C -1.731 175.862 177.584 0.015 0.000 1.048 211 A CA -0.389 51.656 52.037 0.014 0.000 0.696 211 A CB 1.561 20.576 19.000 0.025 0.000 1.278 211 A HN 0.575 nan 8.150 nan 0.000 0.405 212 F N 3.159 123.082 119.950 -0.045 0.000 2.415 212 F HA 0.736 5.263 4.527 0.000 0.000 0.348 212 F C -0.899 174.959 175.800 0.097 0.000 1.119 212 F CA -1.132 56.824 58.000 -0.072 0.000 1.069 212 F CB 0.769 39.781 39.000 0.020 0.000 1.124 212 F HN 0.554 nan 8.300 nan 0.000 0.472 213 F N 5.717 125.205 119.950 -0.770 0.000 2.565 213 F HA 0.789 5.316 4.527 0.000 0.000 0.313 213 F C -1.891 173.517 175.800 -0.653 0.000 1.091 213 F CA -1.735 55.942 58.000 -0.538 0.000 0.915 213 F CB 0.876 39.669 39.000 -0.344 0.000 1.208 213 F HN 0.237 nan 8.300 nan 0.000 0.453 214 I N 3.312 123.625 120.570 -0.428 0.000 2.377 214 I HA 0.596 4.766 4.170 0.000 0.000 0.293 214 I C -0.140 175.945 176.117 -0.053 0.000 0.987 214 I CA -0.190 60.894 61.300 -0.359 0.000 1.185 214 I CB 1.846 39.709 38.000 -0.229 0.000 1.341 214 I HN 0.874 nan 8.210 nan 0.000 0.455 215 S N 4.524 120.209 115.700 -0.024 0.000 2.704 215 S HA 0.555 5.025 4.470 0.000 0.000 0.296 215 S C -0.738 173.904 174.600 0.070 0.000 1.138 215 S CA -1.149 57.112 58.200 0.102 0.000 0.875 215 S CB 1.365 64.707 63.200 0.237 0.000 1.151 215 S HN 0.628 nan 8.310 nan 0.000 0.500 216 N N 0.799 119.547 118.700 0.079 0.000 2.416 216 N HA 0.022 4.762 4.740 0.000 0.000 0.246 216 N C 1.638 177.180 175.510 0.055 0.000 1.260 216 N CA 0.023 53.119 53.050 0.077 0.000 0.897 216 N CB 0.239 38.766 38.487 0.067 0.000 1.110 216 N HN 0.888 nan 8.380 nan 0.000 0.439 217 I N -2.230 118.370 120.570 0.050 0.000 2.423 217 I HA -0.199 3.971 4.170 0.000 0.000 0.254 217 I C 0.515 176.623 176.117 -0.015 0.000 1.151 217 I CA 1.403 62.715 61.300 0.019 0.000 1.421 217 I CB -0.467 37.536 38.000 0.006 0.000 1.079 217 I HN 0.436 nan 8.210 nan 0.000 0.431 218 D N 1.365 121.757 120.400 -0.013 0.000 2.722 218 D HA 0.129 4.770 4.640 0.000 0.000 0.239 218 D C 0.316 176.602 176.300 -0.022 0.000 1.249 218 D CA -0.240 53.741 54.000 -0.031 0.000 0.830 218 D CB 0.206 40.985 40.800 -0.036 0.000 1.025 218 D HN 0.188 nan 8.370 nan 0.000 0.486 219 S N 0.224 115.922 115.700 -0.004 0.000 2.592 219 S HA 0.508 4.978 4.470 0.000 0.000 0.271 219 S C -0.083 174.497 174.600 -0.034 0.000 1.326 219 S CA -0.271 57.923 58.200 -0.010 0.000 1.024 219 S CB 0.533 63.757 63.200 0.040 0.000 0.921 219 S HN 0.490 nan 8.310 nan 0.000 0.527 220 S N 2.727 118.386 115.700 -0.069 0.000 2.588 220 S HA 0.488 4.958 4.470 0.000 0.000 0.269 220 S C -0.741 173.787 174.600 -0.119 0.000 1.157 220 S CA -1.010 57.140 58.200 -0.083 0.000 0.824 220 S CB 0.271 63.432 63.200 -0.065 0.000 1.126 220 S HN 0.674 nan 8.310 nan 0.000 0.464 221 I N 2.149 122.643 120.570 -0.126 0.000 2.742 221 I HA 0.127 4.297 4.170 0.000 0.000 0.287 221 I C -2.143 173.906 176.117 -0.113 0.000 1.186 221 I CA -0.951 60.262 61.300 -0.145 0.000 1.417 221 I CB -0.476 37.450 38.000 -0.123 0.000 1.377 221 I HN 0.427 nan 8.210 nan 0.000 0.556 222 P HA 0.083 nan 4.420 nan 0.000 0.271 222 P C -0.573 176.689 177.300 -0.063 0.000 1.218 222 P CA -0.249 62.802 63.100 -0.081 0.000 0.780 222 P CB 0.519 32.172 31.700 -0.079 0.000 0.901 223 S N 1.668 117.341 115.700 -0.045 0.000 2.515 223 S HA 0.360 4.830 4.470 0.000 0.000 0.285 223 S C 1.121 175.702 174.600 -0.031 0.000 1.265 223 S CA 0.741 58.918 58.200 -0.037 0.000 1.079 223 S CB -0.618 62.565 63.200 -0.029 0.000 0.877 223 S HN 0.919 nan 8.310 nan 0.000 0.493 224 G N 2.755 111.535 108.800 -0.034 0.000 2.324 224 G HA2 -0.235 3.725 3.960 0.000 0.000 0.292 224 G HA3 -0.235 3.725 3.960 0.000 0.000 0.292 224 G C 0.260 175.145 174.900 -0.024 0.000 1.079 224 G CA 0.104 45.187 45.100 -0.028 0.000 1.026 224 G HN 1.040 nan 8.290 nan 0.000 0.506 225 S N -1.177 114.502 115.700 -0.035 0.000 2.651 225 S HA 0.490 4.960 4.470 0.000 0.000 0.246 225 S C 0.939 175.517 174.600 -0.037 0.000 1.039 225 S CA 0.552 58.735 58.200 -0.030 0.000 1.013 225 S CB 0.448 63.617 63.200 -0.052 0.000 0.861 225 S HN 1.478 nan 8.310 nan 0.000 0.485 226 T N -1.263 113.269 114.554 -0.037 0.000 2.754 226 T HA 0.641 4.991 4.350 0.000 0.000 0.286 226 T C 1.339 176.023 174.700 -0.027 0.000 0.997 226 T CA 0.197 62.273 62.100 -0.039 0.000 0.982 226 T CB 0.181 69.024 68.868 -0.043 0.000 1.027 226 T HN 1.191 nan 8.240 nan 0.000 0.529 227 G N 2.236 111.018 108.800 -0.030 0.000 2.622 227 G HA2 -0.403 3.557 3.960 0.000 0.000 0.307 227 G HA3 -0.403 3.557 3.960 0.000 0.000 0.307 227 G C 0.756 175.660 174.900 0.006 0.000 1.226 227 G CA 0.941 46.026 45.100 -0.026 0.000 0.997 227 G HN 1.256 nan 8.290 nan 0.000 0.551 228 R N 0.717 121.230 120.500 0.022 0.000 2.328 228 R HA 0.319 4.659 4.340 0.000 0.000 0.207 228 R C 2.104 178.448 176.300 0.073 0.000 1.056 228 R CA 1.746 57.883 56.100 0.061 0.000 1.016 228 R CB -0.448 29.896 30.300 0.074 0.000 0.872 228 R HN 0.470 nan 8.270 nan 0.000 0.471 229 L N 0.251 121.512 121.223 0.065 0.000 2.667 229 L HA 0.238 4.578 4.340 0.000 0.000 0.232 229 L C -0.197 176.734 176.870 0.102 0.000 1.138 229 L CA -0.359 54.552 54.840 0.118 0.000 0.921 229 L CB 0.049 42.168 42.059 0.100 0.000 1.180 229 L HN 0.060 nan 8.230 nan 0.000 0.487 230 L N 0.797 122.043 121.223 0.038 0.000 4.367 230 L HA -0.267 4.073 4.340 0.000 0.000 0.424 230 L C 1.347 178.148 176.870 -0.115 0.000 1.152 230 L CA 1.173 56.004 54.840 -0.015 0.000 0.974 230 L CB -2.425 39.652 42.059 0.030 0.000 2.012 230 L HN 0.559 nan 8.230 nan 0.000 0.922 231 G N -2.509 106.219 108.800 -0.121 0.000 2.179 231 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 0.706 175.396 174.900 -0.350 0.000 1.010 231 G CA 0.562 45.542 45.100 -0.200 0.000 0.736 231 G HN 0.379 nan 8.290 nan 0.000 0.513 232 L N -1.804 119.184 121.223 -0.391 0.000 2.588 232 L HA 0.584 4.924 4.340 0.000 0.000 0.194 232 L C 0.750 177.160 176.870 -0.767 0.000 1.070 232 L CA 1.004 55.378 54.840 -0.777 0.000 0.852 232 L CB -0.011 41.400 42.059 -1.081 0.000 1.199 232 L HN 0.180 nan 8.230 nan 0.000 0.486 233 F N 0.195 120.074 119.950 -0.118 0.000 2.508 233 F HA 0.451 4.978 4.527 0.000 0.000 0.325 233 F C -1.457 174.304 175.800 -0.065 0.000 1.090 233 F CA -1.858 56.095 58.000 -0.078 0.000 0.945 233 F CB 0.635 39.603 39.000 -0.053 0.000 1.156 233 F HN -0.156 nan 8.300 nan 0.000 0.463 234 P HA 0.017 nan 4.420 nan 0.000 0.231 234 P C -0.740 176.589 177.300 0.048 0.000 1.168 234 P CA 0.929 64.056 63.100 0.046 0.000 0.779 234 P CB 0.232 31.947 31.700 0.026 0.000 0.844 235 D N -1.485 118.957 120.400 0.070 0.000 2.752 235 D HA 0.483 5.123 4.640 0.000 0.000 0.313 235 D C -0.716 175.597 176.300 0.021 0.000 1.225 235 D CA -1.042 52.979 54.000 0.035 0.000 0.976 235 D CB 0.075 40.886 40.800 0.018 0.000 1.443 235 D HN -0.165 nan 8.370 nan 0.000 0.515 236 A N -0.193 122.620 122.820 -0.012 0.000 2.793 236 A HA 0.398 4.718 4.320 0.000 0.000 0.301 236 A C -0.438 177.103 177.584 -0.071 0.000 1.172 236 A CA -0.535 51.472 52.037 -0.050 0.000 0.973 236 A CB -1.284 17.698 19.000 -0.030 0.000 1.164 236 A HN 0.436 nan 8.150 nan 0.000 0.542 237 N N 0.000 118.661 118.700 -0.065 0.000 1.763 237 N HA 0.000 4.740 4.740 0.000 0.000 0.220 237 N CA 0.000 53.014 53.050 -0.060 0.000 0.885 237 N CB 0.000 38.469 38.487 -0.031 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667