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 1poi_1_D DATA FIRST_RESID 3 DATA SEQUENCE DYTNYTNKEM QAVTIAKQIK NGQVVTVGTG LPLIGASVAK RVYAPDCHII DATA SEQUENCE VESGLMDCSP VEVPRSVGDL RFMAHCGCIW PNVRFVGFEI NEYLHKANRL DATA SEQUENCE IAFIGGAQID PYGNVNSTSI GDYHHPKTRF TGSGGANGIA TYSNTIIMMQ DATA SEQUENCE HEKRRFMNKI DYVTSPGWID GPGGRERLGL PGDVGPQLVV TDKGILKFDE DATA SEQUENCE KTKRMYLAAY YPTSSPEDVL ENTGFDLDVS KAVELEAPDP AVIKLIREEI DATA SEQUENCE DPGQAFIQVP 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.429 176.300 0.214 0.000 2.045 3 D CA 0.000 54.087 54.000 0.145 0.000 0.868 3 D CB 0.000 40.857 40.800 0.095 0.000 0.688 4 Y N 1.678 122.001 120.300 0.037 0.000 2.314 4 Y HA 0.429 4.980 4.550 0.001 0.000 0.359 4 Y C 2.040 177.985 175.900 0.074 0.000 1.360 4 Y CA 0.676 58.802 58.100 0.044 0.000 1.697 4 Y CB -0.891 37.586 38.460 0.029 0.000 1.630 4 Y HN -0.085 nan 8.280 nan 0.000 0.583 5 T N -1.889 112.401 114.554 -0.440 0.000 2.896 5 T HA -0.248 4.103 4.350 0.001 0.000 0.270 5 T C 0.531 174.914 174.700 -0.528 0.000 1.104 5 T CA 1.697 63.542 62.100 -0.426 0.000 1.115 5 T CB -1.011 67.656 68.868 -0.336 0.000 0.843 5 T HN 0.624 nan 8.240 nan 0.000 0.523 6 N N 1.664 119.786 118.700 -0.963 0.000 3.229 6 N HA 0.296 5.036 4.740 0.001 0.000 0.275 6 N C -0.564 174.822 175.510 -0.207 0.000 1.225 6 N CA -1.018 51.718 53.050 -0.525 0.000 1.119 6 N CB -0.131 38.146 38.487 -0.349 0.000 1.392 6 N HN 0.600 nan 8.380 nan 0.000 0.520 7 Y N -0.101 120.118 120.300 -0.136 0.000 2.336 7 Y HA 0.383 4.934 4.550 0.001 0.000 0.331 7 Y C 0.875 176.750 175.900 -0.042 0.000 1.211 7 Y CA -1.231 56.829 58.100 -0.067 0.000 1.346 7 Y CB -0.013 38.404 38.460 -0.073 0.000 1.271 7 Y HN 0.098 nan 8.280 nan 0.000 0.538 8 T N -1.188 113.440 114.554 0.123 0.000 2.881 8 T HA 0.133 4.483 4.350 0.001 0.000 0.278 8 T C 0.984 175.754 174.700 0.117 0.000 0.982 8 T CA -0.383 61.755 62.100 0.062 0.000 0.989 8 T CB 1.251 70.155 68.868 0.060 0.000 1.058 8 T HN 0.927 nan 8.240 nan 0.000 0.529 9 N N 0.628 119.375 118.700 0.078 0.000 2.084 9 N HA -0.168 4.572 4.740 0.001 0.000 0.190 9 N C 1.642 177.189 175.510 0.061 0.000 1.030 9 N CA 1.295 54.399 53.050 0.090 0.000 0.849 9 N CB -0.141 38.409 38.487 0.104 0.000 1.012 9 N HN 0.587 nan 8.380 nan 0.000 0.423 10 K N 0.543 120.984 120.400 0.068 0.000 2.103 10 K HA -0.132 4.189 4.320 0.001 0.000 0.207 10 K C 1.946 178.564 176.600 0.030 0.000 1.048 10 K CA 1.292 57.613 56.287 0.057 0.000 0.930 10 K CB -0.053 32.489 32.500 0.071 0.000 0.716 10 K HN 0.354 nan 8.250 nan 0.000 0.444 11 E N 0.392 120.617 120.200 0.043 0.000 2.072 11 E HA -0.202 4.148 4.350 0.001 0.000 0.191 11 E C 1.938 178.507 176.600 -0.051 0.000 0.985 11 E CA 1.135 57.550 56.400 0.025 0.000 0.801 11 E CB -0.038 29.706 29.700 0.073 0.000 0.750 11 E HN 0.145 nan 8.360 nan 0.000 0.452 12 M N 1.060 120.606 119.600 -0.090 0.000 2.065 12 M HA -0.251 4.230 4.480 0.001 0.000 0.259 12 M C 1.925 178.012 176.300 -0.355 0.000 1.069 12 M CA 1.837 56.947 55.300 -0.316 0.000 1.110 12 M CB -0.082 32.246 32.600 -0.453 0.000 1.328 12 M HN -0.021 nan 8.290 nan 0.000 0.405 13 Q N -0.662 119.008 119.800 -0.216 0.000 2.096 13 Q HA -0.154 4.186 4.340 0.001 0.000 0.204 13 Q C 2.134 178.124 176.000 -0.016 0.000 0.982 13 Q CA 1.773 57.545 55.803 -0.051 0.000 0.850 13 Q CB -0.477 28.306 28.738 0.077 0.000 0.901 13 Q HN 0.707 nan 8.270 nan 0.000 0.422 14 A N 0.416 123.219 122.820 -0.028 0.000 1.858 14 A HA -0.158 4.163 4.320 0.001 0.000 0.216 14 A C 2.342 179.914 177.584 -0.021 0.000 1.190 14 A CA 1.564 53.588 52.037 -0.021 0.000 0.617 14 A CB -0.861 18.130 19.000 -0.015 0.000 0.827 14 A HN 0.223 nan 8.150 nan 0.000 0.443 15 V N -0.071 119.818 119.914 -0.042 0.000 2.469 15 V HA -0.226 3.894 4.120 0.001 0.000 0.251 15 V C 2.669 178.691 176.094 -0.120 0.000 1.064 15 V CA 2.403 64.673 62.300 -0.050 0.000 1.066 15 V CB -1.273 30.510 31.823 -0.067 0.000 0.667 15 V HN 0.621 nan 8.190 nan 0.000 0.461 16 T N -0.020 114.475 114.554 -0.098 0.000 2.821 16 T HA -0.022 4.328 4.350 0.001 0.000 0.267 16 T C 1.830 176.529 174.700 -0.002 0.000 1.046 16 T CA 1.375 63.443 62.100 -0.054 0.000 1.139 16 T CB -0.175 68.708 68.868 0.025 0.000 0.871 16 T HN 0.341 nan 8.240 nan 0.000 0.454 17 I N 1.249 121.849 120.570 0.050 0.000 2.252 17 I HA -0.144 4.027 4.170 0.001 0.000 0.245 17 I C 2.903 179.083 176.117 0.106 0.000 1.102 17 I CA 0.990 62.383 61.300 0.156 0.000 1.385 17 I CB -0.431 37.674 38.000 0.175 0.000 1.064 17 I HN 0.185 nan 8.210 nan 0.000 0.414 18 A N 0.693 123.518 122.820 0.008 0.000 1.940 18 A HA -0.210 4.111 4.320 0.001 0.000 0.219 18 A C 2.159 179.632 177.584 -0.186 0.000 1.176 18 A CA 1.489 53.518 52.037 -0.012 0.000 0.631 18 A CB -0.429 18.611 19.000 0.065 0.000 0.814 18 A HN 0.343 nan 8.150 nan 0.000 0.446 19 K N -0.563 119.635 120.400 -0.336 0.000 2.525 19 K HA -0.013 4.307 4.320 0.001 0.000 0.192 19 K C 1.189 177.701 176.600 -0.145 0.000 1.029 19 K CA 0.513 56.564 56.287 -0.394 0.000 1.029 19 K CB 0.119 32.381 32.500 -0.397 0.000 0.814 19 K HN 0.438 nan 8.250 nan 0.000 0.503 20 Q N 0.058 119.832 119.800 -0.044 0.000 2.378 20 Q HA 0.130 4.471 4.340 0.001 0.000 0.216 20 Q C 0.680 176.702 176.000 0.036 0.000 0.892 20 Q CA 0.286 56.093 55.803 0.007 0.000 0.931 20 Q CB 0.557 29.315 28.738 0.035 0.000 1.086 20 Q HN 0.177 nan 8.270 nan 0.000 0.528 21 I N 1.847 122.456 120.570 0.065 0.000 2.575 21 I HA 0.129 4.299 4.170 0.001 0.000 0.285 21 I C 0.336 176.489 176.117 0.061 0.000 1.085 21 I CA 0.058 61.412 61.300 0.091 0.000 1.403 21 I CB 0.336 38.410 38.000 0.123 0.000 1.409 21 I HN -0.166 nan 8.210 nan 0.000 0.557 22 K N 3.531 123.963 120.400 0.054 0.000 2.259 22 K HA 0.302 4.623 4.320 0.001 0.000 0.249 22 K C -0.231 176.385 176.600 0.027 0.000 0.942 22 K CA -0.970 55.341 56.287 0.041 0.000 0.816 22 K CB 1.456 33.976 32.500 0.033 0.000 1.155 22 K HN 0.328 nan 8.250 nan 0.000 0.428 23 N N 1.134 119.847 118.700 0.021 0.000 2.411 23 N HA 0.024 4.764 4.740 0.001 0.000 0.265 23 N C 0.768 176.264 175.510 -0.023 0.000 1.266 23 N CA 1.588 54.634 53.050 -0.006 0.000 0.889 23 N CB 0.677 39.166 38.487 0.005 0.000 1.069 23 N HN 0.877 nan 8.380 nan 0.000 0.476 24 G N 2.046 110.799 108.800 -0.078 0.000 2.218 24 G HA2 -0.224 3.736 3.960 0.001 0.000 0.216 24 G HA3 -0.224 3.736 3.960 0.001 0.000 0.216 24 G C -0.052 174.833 174.900 -0.026 0.000 0.994 24 G CA 0.257 45.315 45.100 -0.071 0.000 0.637 24 G HN 0.721 nan 8.290 nan 0.000 0.505 25 Q N 0.502 120.298 119.800 -0.006 0.000 2.227 25 Q HA 0.712 5.053 4.340 0.001 0.000 0.245 25 Q C -0.263 175.792 176.000 0.092 0.000 0.926 25 Q CA -0.890 54.946 55.803 0.055 0.000 0.895 25 Q CB 2.446 31.220 28.738 0.060 0.000 1.230 25 Q HN 0.228 nan 8.270 nan 0.000 0.450 26 V N 2.573 122.583 119.914 0.159 0.000 2.432 26 V HA 0.186 4.307 4.120 0.001 0.000 0.271 26 V C -0.294 175.913 176.094 0.190 0.000 1.046 26 V CA -0.576 61.854 62.300 0.217 0.000 0.945 26 V CB 1.157 33.157 31.823 0.295 0.000 0.992 26 V HN 0.611 nan 8.190 nan 0.000 0.471 27 V N 4.410 124.439 119.914 0.191 0.000 2.357 27 V HA 0.312 4.433 4.120 0.001 0.000 0.284 27 V C 0.390 176.620 176.094 0.227 0.000 1.018 27 V CA -0.435 61.997 62.300 0.221 0.000 0.841 27 V CB 1.634 33.592 31.823 0.225 0.000 0.991 27 V HN 0.902 nan 8.190 nan 0.000 0.437 28 T N 5.586 120.300 114.554 0.267 0.000 2.780 28 T HA 0.552 4.903 4.350 0.001 0.000 0.294 28 T C 0.064 174.915 174.700 0.252 0.000 0.949 28 T CA -0.169 62.096 62.100 0.276 0.000 1.074 28 T CB 1.179 70.242 68.868 0.325 0.000 0.910 28 T HN 0.753 nan 8.240 nan 0.000 0.501 29 V N 0.919 120.903 119.914 0.117 0.000 3.156 29 V HA 1.098 5.218 4.120 0.001 0.000 0.310 29 V C 0.096 176.184 176.094 -0.009 0.000 1.234 29 V CA -0.536 61.785 62.300 0.034 0.000 1.065 29 V CB 1.698 33.490 31.823 -0.052 0.000 1.088 29 V HN 0.879 nan 8.190 nan 0.000 0.451 30 G N 0.198 108.989 108.800 -0.015 0.000 3.253 30 G HA2 0.746 4.706 3.960 0.001 0.000 0.175 30 G HA3 0.746 4.706 3.960 0.001 0.000 0.175 30 G C -0.215 174.710 174.900 0.042 0.000 1.098 30 G CA 0.193 45.300 45.100 0.012 0.000 0.790 30 G HN 1.425 nan 8.290 nan 0.000 0.648 31 T N -2.870 111.674 114.554 -0.017 0.000 2.938 31 T HA 0.768 5.118 4.350 0.001 0.000 0.285 31 T C 0.681 175.069 174.700 -0.521 0.000 1.028 31 T CA 0.528 62.535 62.100 -0.155 0.000 1.005 31 T CB 1.430 70.350 68.868 0.085 0.000 1.157 31 T HN 2.405 nan 8.240 nan 0.000 0.550 32 G N -0.090 107.881 108.800 -1.381 0.000 2.445 32 G HA2 -0.167 3.793 3.960 0.001 0.000 0.212 32 G HA3 -0.167 3.793 3.960 0.001 0.000 0.212 32 G C 0.476 174.914 174.900 -0.769 0.000 1.217 32 G CA -0.200 44.036 45.100 -1.440 0.000 1.002 32 G HN 0.856 nan 8.290 nan 0.000 0.574 33 L N 1.415 122.406 121.223 -0.387 0.000 2.046 33 L HA -0.035 4.306 4.340 0.001 0.000 0.208 33 L C 0.153 176.865 176.870 -0.264 0.000 1.077 33 L CA 2.369 57.077 54.840 -0.219 0.000 0.747 33 L CB -1.409 40.599 42.059 -0.085 0.000 0.896 33 L HN 0.371 nan 8.230 nan 0.000 0.432 34 P HA -0.216 nan 4.420 nan 0.000 0.216 34 P C 1.786 178.771 177.300 -0.525 0.000 1.153 34 P CA 1.218 63.941 63.100 -0.629 0.000 0.858 34 P CB 0.045 31.390 31.700 -0.591 0.000 0.789 35 L N -0.646 120.365 121.223 -0.353 0.000 2.012 35 L HA -0.158 4.183 4.340 0.001 0.000 0.210 35 L C 2.064 178.836 176.870 -0.164 0.000 1.073 35 L CA 1.928 56.642 54.840 -0.210 0.000 0.748 35 L CB -1.257 40.685 42.059 -0.196 0.000 0.891 35 L HN -0.107 nan 8.230 nan 0.000 0.431 36 I N -0.636 119.822 120.570 -0.185 0.000 2.361 36 I HA -0.152 4.019 4.170 0.001 0.000 0.251 36 I C 2.494 178.565 176.117 -0.076 0.000 1.133 36 I CA 1.246 62.491 61.300 -0.092 0.000 1.413 36 I CB -2.271 35.689 38.000 -0.067 0.000 1.073 36 I HN 0.361 nan 8.210 nan 0.000 0.424 37 G N 0.925 109.641 108.800 -0.140 0.000 2.414 37 G HA2 -0.147 3.813 3.960 0.001 0.000 0.215 37 G HA3 -0.147 3.813 3.960 0.001 0.000 0.215 37 G C 1.895 176.759 174.900 -0.060 0.000 1.188 37 G CA 0.975 46.012 45.100 -0.104 0.000 0.783 37 G HN 0.460 nan 8.290 nan 0.000 0.537 38 A N 0.894 123.638 122.820 -0.127 0.000 1.908 38 A HA -0.034 4.287 4.320 0.001 0.000 0.218 38 A C 2.714 180.310 177.584 0.019 0.000 1.181 38 A CA 2.410 54.427 52.037 -0.033 0.000 0.627 38 A CB -0.743 18.227 19.000 -0.049 0.000 0.818 38 A HN 0.332 nan 8.150 nan 0.000 0.445 39 S N -0.279 115.424 115.700 0.004 0.000 2.353 39 S HA -0.171 4.299 4.470 0.001 0.000 0.222 39 S C 1.873 176.495 174.600 0.035 0.000 1.035 39 S CA 1.625 59.837 58.200 0.021 0.000 1.025 39 S CB -0.715 62.487 63.200 0.003 0.000 0.902 39 S HN 0.355 nan 8.310 nan 0.000 0.440 40 V N 2.048 121.991 119.914 0.048 0.000 2.407 40 V HA -0.200 3.920 4.120 0.001 0.000 0.248 40 V C 2.582 178.764 176.094 0.146 0.000 1.055 40 V CA 1.596 63.947 62.300 0.085 0.000 1.049 40 V CB -1.341 30.555 31.823 0.122 0.000 0.662 40 V HN 0.542 nan 8.190 nan 0.000 0.455 41 A N 0.366 123.291 122.820 0.175 0.000 1.832 41 A HA -0.246 4.075 4.320 0.001 0.000 0.214 41 A C 2.236 179.890 177.584 0.117 0.000 1.200 41 A CA 2.208 54.380 52.037 0.224 0.000 0.610 41 A CB -0.615 18.482 19.000 0.162 0.000 0.842 41 A HN 0.448 nan 8.150 nan 0.000 0.444 42 K N -0.176 120.269 120.400 0.075 0.000 2.059 42 K HA -0.196 4.125 4.320 0.001 0.000 0.212 42 K C 2.156 178.770 176.600 0.023 0.000 1.050 42 K CA 2.253 58.567 56.287 0.045 0.000 0.927 42 K CB -0.287 32.242 32.500 0.049 0.000 0.714 42 K HN 0.407 nan 8.250 nan 0.000 0.447 43 R N -1.107 119.401 120.500 0.014 0.000 2.193 43 R HA 0.035 4.376 4.340 0.001 0.000 0.213 43 R C 1.138 177.402 176.300 -0.060 0.000 1.055 43 R CA 1.015 57.106 56.100 -0.015 0.000 0.995 43 R CB 0.374 30.666 30.300 -0.013 0.000 0.893 43 R HN 0.127 nan 8.270 nan 0.000 0.459 44 V N -2.135 117.723 119.914 -0.093 0.000 3.668 44 V HA 0.017 4.138 4.120 0.001 0.000 0.199 44 V C 1.186 177.123 176.094 -0.261 0.000 1.241 44 V CA 0.101 62.250 62.300 -0.253 0.000 1.308 44 V CB -0.791 30.727 31.823 -0.508 0.000 1.411 44 V HN 0.025 nan 8.190 nan 0.000 0.535 45 Y N 1.585 121.885 120.300 0.001 0.000 2.200 45 Y HA 0.391 4.941 4.550 0.000 0.000 0.290 45 Y C 1.368 177.270 175.900 0.002 0.000 1.137 45 Y CA 1.182 59.283 58.100 0.003 0.000 1.163 45 Y CB -0.125 38.340 38.460 0.008 0.000 0.988 45 Y HN 0.324 nan 8.280 nan 0.000 0.518 46 A N 0.197 123.102 122.820 0.141 0.000 2.984 46 A HA 0.342 4.663 4.320 0.001 0.000 0.320 46 A C -1.987 175.615 177.584 0.029 0.000 1.142 46 A CA -1.132 50.948 52.037 0.072 0.000 0.772 46 A CB 0.315 19.358 19.000 0.072 0.000 1.195 46 A HN -0.007 nan 8.150 nan 0.000 0.459 47 P HA -0.166 nan 4.420 nan 0.000 0.217 47 P C 0.062 177.350 177.300 -0.020 0.000 1.148 47 P CA 1.453 64.552 63.100 -0.002 0.000 0.828 47 P CB 0.030 31.727 31.700 -0.004 0.000 0.783 48 D N -0.083 120.286 120.400 -0.052 0.000 2.930 48 D HA 0.175 4.816 4.640 0.001 0.000 0.304 48 D C 0.118 176.231 176.300 -0.312 0.000 1.298 48 D CA -0.585 53.334 54.000 -0.136 0.000 0.949 48 D CB -0.710 40.041 40.800 -0.082 0.000 1.013 48 D HN 0.163 nan 8.370 nan 0.000 0.510 49 C N -0.176 118.968 119.300 -0.260 0.000 2.470 49 C HA 0.641 5.102 4.460 0.001 0.000 0.341 49 C C -0.242 174.579 174.990 -0.281 0.000 1.190 49 C CA -0.781 58.078 59.018 -0.264 0.000 1.904 49 C CB 1.426 29.137 27.740 -0.048 0.000 2.354 49 C HN 0.417 nan 8.230 nan 0.000 0.509 50 H N 1.731 120.837 119.070 0.060 0.000 2.685 50 H HA 0.455 5.011 4.556 -0.001 0.000 0.307 50 H C -0.204 175.148 175.328 0.040 0.000 1.017 50 H CA -0.349 55.721 56.048 0.037 0.000 1.237 50 H CB 0.884 30.656 29.762 0.017 0.000 1.409 50 H HN 0.640 nan 8.280 nan 0.000 0.488 51 I N 5.033 125.693 120.570 0.150 0.000 2.588 51 I HA 0.083 4.253 4.170 0.001 0.000 0.283 51 I C 0.801 176.932 176.117 0.024 0.000 1.119 51 I CA 0.078 61.433 61.300 0.092 0.000 1.419 51 I CB 0.384 38.436 38.000 0.087 0.000 1.394 51 I HN 0.464 nan 8.210 nan 0.000 0.562 52 I N 4.945 125.531 120.570 0.026 0.000 2.656 52 I HA 0.674 4.844 4.170 0.001 0.000 0.292 52 I C -0.581 175.533 176.117 -0.005 0.000 1.144 52 I CA -0.926 60.378 61.300 0.006 0.000 1.038 52 I CB 1.962 40.017 38.000 0.093 0.000 1.244 52 I HN 0.342 nan 8.210 nan 0.000 0.420 53 V N 1.921 121.695 119.914 -0.234 0.000 2.881 53 V HA 0.543 4.664 4.120 0.001 0.000 0.316 53 V C 0.970 176.586 176.094 -0.795 0.000 1.070 53 V CA -0.252 61.799 62.300 -0.415 0.000 0.976 53 V CB 1.803 33.258 31.823 -0.612 0.000 1.038 53 V HN 1.003 nan 8.190 nan 0.000 0.446 54 E N 1.118 120.772 120.200 -0.911 0.000 2.515 54 E HA -0.115 4.236 4.350 0.001 0.000 0.201 54 E C 1.417 177.575 176.600 -0.736 0.000 1.071 54 E CA 1.153 56.757 56.400 -1.327 0.000 0.880 54 E CB -0.179 29.139 29.700 -0.636 0.000 0.828 54 E HN 0.897 nan 8.360 nan 0.000 0.540 55 S N -0.097 115.323 115.700 -0.466 0.000 2.470 55 S HA 0.234 4.705 4.470 0.001 0.000 0.225 55 S C 1.661 176.174 174.600 -0.144 0.000 1.006 55 S CA 0.168 58.233 58.200 -0.226 0.000 0.934 55 S CB 0.371 63.486 63.200 -0.142 0.000 0.778 55 S HN 0.541 nan 8.310 nan 0.000 0.517 56 G N 0.735 109.433 108.800 -0.171 0.000 2.164 56 G HA2 -0.102 3.858 3.960 0.001 0.000 0.154 56 G HA3 -0.102 3.858 3.960 0.001 0.000 0.154 56 G C -0.244 174.670 174.900 0.024 0.000 1.014 56 G CA -0.330 44.801 45.100 0.051 0.000 0.683 56 G HN 0.439 nan 8.290 nan 0.000 0.500 57 L N 2.467 123.627 121.223 -0.105 0.000 2.268 57 L HA 0.561 4.901 4.340 0.001 0.000 0.289 57 L C 0.543 177.305 176.870 -0.181 0.000 1.064 57 L CA -0.626 54.135 54.840 -0.131 0.000 0.824 57 L CB 0.757 42.721 42.059 -0.159 0.000 1.202 57 L HN 0.034 nan 8.230 nan 0.000 0.433 58 M N 1.938 121.406 119.600 -0.220 0.000 2.314 58 M HA 0.173 4.653 4.480 0.001 0.000 0.342 58 M C 0.262 176.418 176.300 -0.240 0.000 1.171 58 M CA -0.357 54.762 55.300 -0.302 0.000 1.098 58 M CB 0.478 32.742 32.600 -0.560 0.000 1.559 58 M HN 0.476 nan 8.290 nan 0.000 0.459 59 D N 1.309 121.590 120.400 -0.198 0.000 2.904 59 D HA -0.156 4.484 4.640 0.001 0.000 0.231 59 D C -1.082 175.202 176.300 -0.027 0.000 1.185 59 D CA 0.290 54.226 54.000 -0.107 0.000 0.783 59 D CB -0.512 40.166 40.800 -0.204 0.000 0.961 59 D HN 0.658 nan 8.370 nan 0.000 0.409 60 C N 1.184 120.493 119.300 0.016 0.000 2.459 60 C HA 0.733 5.193 4.460 0.001 0.000 0.374 60 C C 1.118 176.205 174.990 0.163 0.000 1.241 60 C CA -0.500 58.583 59.018 0.109 0.000 2.352 60 C CB 1.530 29.350 27.740 0.133 0.000 2.490 60 C HN 0.592 nan 8.230 nan 0.000 0.583 61 S N 2.448 118.267 115.700 0.198 0.000 2.413 61 S HA 0.376 4.847 4.470 0.001 0.000 0.170 61 S C -2.839 171.843 174.600 0.137 0.000 1.294 61 S CA -0.600 57.692 58.200 0.154 0.000 1.201 61 S CB 0.159 63.436 63.200 0.128 0.000 1.328 61 S HN 0.630 nan 8.310 nan 0.000 0.418 62 P HA 0.236 nan 4.420 nan 0.000 0.272 62 P C 0.556 177.727 177.300 -0.215 0.000 1.223 62 P CA -0.496 62.513 63.100 -0.153 0.000 0.784 62 P CB 0.947 32.497 31.700 -0.250 0.000 0.923 63 V N 0.130 119.799 119.914 -0.408 0.000 2.484 63 V HA 0.060 4.181 4.120 0.001 0.000 0.236 63 V C 0.941 176.918 176.094 -0.196 0.000 1.062 63 V CA 1.039 63.172 62.300 -0.279 0.000 1.081 63 V CB -0.559 31.058 31.823 -0.344 0.000 0.751 63 V HN 0.565 nan 8.190 nan 0.000 0.484 64 E N 1.012 121.077 120.200 -0.225 0.000 2.191 64 E HA 0.406 4.756 4.350 0.001 0.000 0.274 64 E C -0.710 175.779 176.600 -0.185 0.000 0.948 64 E CA -0.567 55.739 56.400 -0.157 0.000 0.802 64 E CB 2.122 31.743 29.700 -0.132 0.000 1.137 64 E HN 0.242 nan 8.360 nan 0.000 0.397 65 V N 2.114 121.948 119.914 -0.133 0.000 2.599 65 V HA 0.225 4.345 4.120 0.001 0.000 0.300 65 V C -2.327 173.673 176.094 -0.157 0.000 1.034 65 V CA -1.367 60.858 62.300 -0.125 0.000 1.115 65 V CB 0.048 31.893 31.823 0.036 0.000 0.934 65 V HN 0.621 nan 8.190 nan 0.000 0.485 66 P HA 0.375 nan 4.420 nan 0.000 0.275 66 P C 0.283 177.571 177.300 -0.019 0.000 1.227 66 P CA -0.450 62.482 63.100 -0.279 0.000 0.781 66 P CB 0.644 31.884 31.700 -0.768 0.000 0.906 67 R N 0.183 120.687 120.500 0.007 0.000 2.312 67 R HA 0.253 4.593 4.340 0.001 0.000 0.205 67 R C 0.760 177.141 176.300 0.135 0.000 0.904 67 R CA 0.387 56.534 56.100 0.079 0.000 1.052 67 R CB -0.128 30.159 30.300 -0.022 0.000 1.014 67 R HN 0.391 nan 8.270 nan 0.000 0.503 68 S N -0.745 115.027 115.700 0.120 0.000 2.685 68 S HA 0.293 4.763 4.470 0.001 0.000 0.282 68 S C 0.831 175.574 174.600 0.237 0.000 1.159 68 S CA -0.464 57.821 58.200 0.142 0.000 0.833 68 S CB 1.775 65.031 63.200 0.094 0.000 1.151 68 S HN -0.099 nan 8.310 nan 0.000 0.485 69 V N 0.224 120.248 119.914 0.183 0.000 3.235 69 V HA 0.383 4.503 4.120 0.001 0.000 0.259 69 V C 1.470 177.646 176.094 0.137 0.000 1.133 69 V CA 1.482 63.883 62.300 0.170 0.000 1.128 69 V CB -0.668 31.143 31.823 -0.020 0.000 0.757 69 V HN 0.840 nan 8.190 nan 0.000 0.469 70 G N -0.375 108.497 108.800 0.120 0.000 3.233 70 G HA2 0.046 4.007 3.960 0.001 0.000 0.234 70 G HA3 0.046 4.007 3.960 0.001 0.000 0.234 70 G C 0.268 175.245 174.900 0.129 0.000 1.137 70 G CA -0.028 45.127 45.100 0.091 0.000 0.763 70 G HN 0.426 nan 8.290 nan 0.000 0.549 71 D N 0.775 121.281 120.400 0.177 0.000 2.525 71 D HA -0.006 4.634 4.640 0.001 0.000 0.235 71 D C 1.761 178.132 176.300 0.118 0.000 1.137 71 D CA -0.061 54.007 54.000 0.112 0.000 0.868 71 D CB 0.924 41.755 40.800 0.053 0.000 1.180 71 D HN 0.042 nan 8.370 nan 0.000 0.465 72 L N 3.611 124.878 121.223 0.072 0.000 2.261 72 L HA -0.163 4.177 4.340 0.001 0.000 0.216 72 L C 2.448 179.372 176.870 0.090 0.000 1.114 72 L CA 0.813 55.701 54.840 0.080 0.000 0.777 72 L CB -0.250 41.841 42.059 0.054 0.000 0.910 72 L HN 0.352 nan 8.230 nan 0.000 0.440 73 R N -1.219 119.291 120.500 0.018 0.000 2.189 73 R HA -0.113 4.228 4.340 0.001 0.000 0.223 73 R C 1.840 178.101 176.300 -0.066 0.000 1.092 73 R CA 1.176 57.230 56.100 -0.076 0.000 0.989 73 R CB 0.028 30.214 30.300 -0.190 0.000 0.876 73 R HN 0.186 nan 8.270 nan 0.000 0.457 74 F N -0.738 119.236 119.950 0.040 0.000 2.298 74 F HA 0.111 4.639 4.527 0.001 0.000 0.282 74 F C 2.180 178.021 175.800 0.069 0.000 1.045 74 F CA 0.499 58.525 58.000 0.044 0.000 1.280 74 F CB -0.652 38.357 39.000 0.015 0.000 1.114 74 F HN -0.154 nan 8.300 nan 0.000 0.546 75 M N 0.138 119.907 119.600 0.281 0.000 2.088 75 M HA -0.259 4.221 4.480 0.001 0.000 0.256 75 M C 1.971 178.344 176.300 0.121 0.000 1.071 75 M CA 2.363 57.755 55.300 0.154 0.000 1.097 75 M CB -0.278 32.388 32.600 0.111 0.000 1.315 75 M HN 0.112 nan 8.290 nan 0.000 0.406 76 A N -1.729 121.179 122.820 0.148 0.000 2.235 76 A HA -0.067 4.253 4.320 0.001 0.000 0.208 76 A C 0.482 178.035 177.584 -0.051 0.000 1.172 76 A CA 0.673 52.753 52.037 0.071 0.000 0.786 76 A CB -0.591 18.480 19.000 0.118 0.000 0.804 76 A HN 0.706 nan 8.150 nan 0.000 0.479 77 H N -0.651 118.453 119.070 0.057 0.000 2.439 77 H HA 0.309 4.865 4.556 0.001 0.000 0.230 77 H C -0.616 174.755 175.328 0.071 0.000 1.420 77 H CA -0.050 56.032 56.048 0.055 0.000 1.305 77 H CB 0.257 30.050 29.762 0.052 0.000 1.667 77 H HN 0.621 nan 8.280 nan 0.000 0.515 78 C N -2.406 116.944 119.300 0.084 0.000 3.285 78 C HA 0.718 5.178 4.460 0.001 0.000 0.320 78 C C 1.669 176.638 174.990 -0.036 0.000 1.411 78 C CA -0.337 58.702 59.018 0.035 0.000 1.429 78 C CB 1.124 28.872 27.740 0.014 0.000 1.812 78 C HN 0.480 nan 8.230 nan 0.000 0.454 79 G N -1.017 107.732 108.800 -0.085 0.000 2.683 79 G HA2 0.376 4.337 3.960 0.001 0.000 0.213 79 G HA3 0.376 4.337 3.960 0.001 0.000 0.213 79 G C 0.327 175.129 174.900 -0.162 0.000 1.142 79 G CA 0.983 46.011 45.100 -0.120 0.000 0.793 79 G HN 1.597 nan 8.290 nan 0.000 0.534 80 C N -0.248 118.931 119.300 -0.202 0.000 3.199 80 C HA 0.593 5.053 4.460 0.001 0.000 0.392 80 C C -1.369 173.503 174.990 -0.198 0.000 1.050 80 C CA -1.398 57.478 59.018 -0.237 0.000 1.222 80 C CB 0.397 27.878 27.740 -0.433 0.000 1.595 80 C HN 0.160 nan 8.230 nan 0.000 0.560 81 I N 5.657 126.188 120.570 -0.065 0.000 2.330 81 I HA 0.402 4.572 4.170 0.001 0.000 0.286 81 I C -0.535 175.701 176.117 0.199 0.000 1.025 81 I CA 0.026 61.343 61.300 0.030 0.000 1.197 81 I CB 0.471 38.497 38.000 0.043 0.000 1.358 81 I HN 0.526 nan 8.210 nan 0.000 0.467 82 W N 7.531 128.817 121.300 -0.024 0.000 2.516 82 W HA 0.477 5.137 4.660 -0.000 0.000 0.343 82 W C -2.228 174.292 176.519 0.001 0.000 1.094 82 W CA -2.728 54.611 57.345 -0.009 0.000 1.250 82 W CB 0.665 30.121 29.460 -0.006 0.000 1.308 82 W HN 0.174 nan 8.180 nan 0.000 0.588 83 P HA 0.034 nan 4.420 nan 0.000 0.270 83 P C 0.996 178.351 177.300 0.091 0.000 1.223 83 P CA 0.166 63.305 63.100 0.066 0.000 0.785 83 P CB 0.899 32.590 31.700 -0.014 0.000 0.923 84 N N 0.535 119.272 118.700 0.063 0.000 2.036 84 N HA -0.175 4.566 4.740 0.001 0.000 0.195 84 N C 1.617 177.197 175.510 0.117 0.000 1.037 84 N CA 2.088 55.181 53.050 0.071 0.000 0.855 84 N CB -0.837 37.669 38.487 0.031 0.000 1.033 84 N HN 0.332 nan 8.380 nan 0.000 0.423 85 V N 0.153 120.102 119.914 0.059 0.000 2.453 85 V HA -0.212 3.908 4.120 0.001 0.000 0.252 85 V C 2.059 178.170 176.094 0.029 0.000 1.068 85 V CA 1.545 63.869 62.300 0.040 0.000 1.070 85 V CB -0.753 31.066 31.823 -0.007 0.000 0.664 85 V HN 0.221 nan 8.190 nan 0.000 0.461 86 R N -0.839 119.655 120.500 -0.009 0.000 2.189 86 R HA 0.049 4.389 4.340 0.001 0.000 0.218 86 R C 2.070 178.466 176.300 0.159 0.000 1.074 86 R CA 1.566 57.600 56.100 -0.108 0.000 0.991 86 R CB -0.440 29.543 30.300 -0.529 0.000 0.883 86 R HN 0.651 nan 8.270 nan 0.000 0.457 87 F N 1.060 121.086 119.950 0.127 0.000 2.163 87 F HA -0.156 4.372 4.527 0.002 0.000 0.297 87 F C 1.939 177.835 175.800 0.159 0.000 1.094 87 F CA 1.012 59.122 58.000 0.184 0.000 1.290 87 F CB -0.045 39.021 39.000 0.110 0.000 1.017 87 F HN -0.304 nan 8.300 nan 0.000 0.483 88 V N 0.676 120.720 119.914 0.216 0.000 2.237 88 V HA -0.247 3.873 4.120 0.001 0.000 0.245 88 V C 2.837 178.877 176.094 -0.090 0.000 1.046 88 V CA 2.043 64.375 62.300 0.054 0.000 1.007 88 V CB -1.825 30.041 31.823 0.073 0.000 0.638 88 V HN 0.506 nan 8.190 nan 0.000 0.445 89 G N -0.795 107.972 108.800 -0.054 0.000 2.469 89 G HA2 -0.345 3.615 3.960 0.001 0.000 0.220 89 G HA3 -0.345 3.615 3.960 0.001 0.000 0.220 89 G C 1.548 176.392 174.900 -0.094 0.000 1.136 89 G CA 1.210 46.249 45.100 -0.102 0.000 0.759 89 G HN 0.492 nan 8.290 nan 0.000 0.562 90 F N 2.488 122.345 119.950 -0.155 0.000 2.075 90 F HA -0.114 4.413 4.527 -0.000 0.000 0.297 90 F C 2.898 178.556 175.800 -0.237 0.000 1.113 90 F CA 2.131 60.061 58.000 -0.116 0.000 1.218 90 F CB -0.442 38.560 39.000 0.004 0.000 0.984 90 F HN 0.448 nan 8.300 nan 0.000 0.472 91 E N 0.569 120.585 120.200 -0.307 0.000 2.118 91 E HA -0.240 4.110 4.350 0.001 0.000 0.195 91 E C 2.318 178.651 176.600 -0.445 0.000 0.992 91 E CA 1.997 58.157 56.400 -0.401 0.000 0.804 91 E CB -0.906 28.596 29.700 -0.330 0.000 0.741 91 E HN 0.549 nan 8.360 nan 0.000 0.458 92 I N 1.694 121.947 120.570 -0.529 0.000 2.179 92 I HA -0.232 3.938 4.170 0.001 0.000 0.242 92 I C 2.352 178.177 176.117 -0.487 0.000 1.088 92 I CA 1.056 61.897 61.300 -0.765 0.000 1.357 92 I CB -0.634 36.940 38.000 -0.710 0.000 1.051 92 I HN 0.192 nan 8.210 nan 0.000 0.409 93 N N 0.675 119.094 118.700 -0.468 0.000 2.166 93 N HA -0.181 4.559 4.740 0.001 0.000 0.186 93 N C 1.740 176.743 175.510 -0.844 0.000 1.019 93 N CA 1.111 53.795 53.050 -0.611 0.000 0.856 93 N CB -0.154 38.026 38.487 -0.511 0.000 0.993 93 N HN 0.332 nan 8.380 nan 0.000 0.426 94 E N 0.380 120.164 120.200 -0.693 0.000 2.097 94 E HA -0.211 4.140 4.350 0.001 0.000 0.196 94 E C 1.736 178.182 176.600 -0.257 0.000 1.000 94 E CA 0.945 57.029 56.400 -0.526 0.000 0.804 94 E CB -0.387 28.987 29.700 -0.544 0.000 0.740 94 E HN 0.503 nan 8.360 nan 0.000 0.454 95 Y N 1.178 121.306 120.300 -0.287 0.000 2.130 95 Y HA -0.154 4.398 4.550 0.003 0.000 0.287 95 Y C 2.327 178.168 175.900 -0.098 0.000 1.124 95 Y CA 1.280 59.315 58.100 -0.108 0.000 1.118 95 Y CB -0.377 38.111 38.460 0.047 0.000 0.994 95 Y HN -0.076 nan 8.280 nan 0.000 0.497 96 L N -0.142 121.088 121.223 0.012 0.000 2.089 96 L HA -0.328 4.013 4.340 0.001 0.000 0.213 96 L C 2.165 179.022 176.870 -0.022 0.000 1.079 96 L CA 2.335 57.165 54.840 -0.017 0.000 0.758 96 L CB -1.493 40.551 42.059 -0.025 0.000 0.891 96 L HN 0.523 nan 8.230 nan 0.000 0.433 97 H N -0.009 119.008 119.070 -0.089 0.000 2.529 97 H HA -0.009 4.549 4.556 0.003 0.000 0.277 97 H C 0.341 175.604 175.328 -0.108 0.000 0.999 97 H CA -0.273 55.723 56.048 -0.087 0.000 1.256 97 H CB 0.189 29.903 29.762 -0.081 0.000 1.402 97 H HN 0.175 nan 8.280 nan 0.000 0.566 98 K N -0.214 120.143 120.400 -0.072 0.000 3.162 98 K HA -0.206 4.114 4.320 0.001 0.000 0.268 98 K C 0.823 177.395 176.600 -0.047 0.000 1.062 98 K CA 0.121 56.332 56.287 -0.126 0.000 0.769 98 K CB -1.261 31.168 32.500 -0.119 0.000 1.274 98 K HN 0.487 nan 8.250 nan 0.000 0.478 99 A N 1.205 124.010 122.820 -0.024 0.000 2.014 99 A HA -0.091 4.230 4.320 0.001 0.000 0.218 99 A C 0.845 178.427 177.584 -0.003 0.000 1.163 99 A CA 1.208 53.249 52.037 0.007 0.000 0.652 99 A CB -0.206 18.802 19.000 0.013 0.000 0.808 99 A HN 0.744 nan 8.150 nan 0.000 0.449 100 N N -0.873 117.814 118.700 -0.022 0.000 2.584 100 N HA -0.250 4.490 4.740 0.001 0.000 0.291 100 N C 0.484 176.005 175.510 0.017 0.000 1.203 100 N CA 1.308 54.355 53.050 -0.004 0.000 0.735 100 N CB -0.586 37.896 38.487 -0.009 0.000 0.936 100 N HN 0.765 nan 8.380 nan 0.000 0.549 101 R N -0.229 120.287 120.500 0.027 0.000 2.570 101 R HA 0.145 4.485 4.340 0.001 0.000 0.203 101 R C -0.206 176.132 176.300 0.064 0.000 0.968 101 R CA -0.616 55.514 56.100 0.049 0.000 1.514 101 R CB -0.153 30.187 30.300 0.067 0.000 1.719 101 R HN 0.150 nan 8.270 nan 0.000 0.503 102 L N 2.705 123.960 121.223 0.054 0.000 2.410 102 L HA 0.417 4.758 4.340 0.001 0.000 0.273 102 L C -0.607 176.296 176.870 0.055 0.000 1.152 102 L CA -0.335 54.548 54.840 0.072 0.000 0.855 102 L CB 1.156 43.240 42.059 0.041 0.000 1.129 102 L HN 0.300 nan 8.230 nan 0.000 0.463 103 I N 5.208 125.819 120.570 0.069 0.000 2.512 103 I HA 0.721 4.892 4.170 0.001 0.000 0.287 103 I C -0.843 175.304 176.117 0.050 0.000 1.069 103 I CA -0.411 60.899 61.300 0.016 0.000 1.056 103 I CB 1.352 39.345 38.000 -0.011 0.000 1.229 103 I HN 0.704 nan 8.210 nan 0.000 0.429 104 A N 6.591 129.411 122.820 -0.000 0.000 2.350 104 A HA 0.813 5.133 4.320 0.001 0.000 0.324 104 A C -1.389 176.184 177.584 -0.018 0.000 1.118 104 A CA -0.385 51.705 52.037 0.089 0.000 0.783 104 A CB 0.541 19.605 19.000 0.106 0.000 1.236 104 A HN 0.510 nan 8.150 nan 0.000 0.457 105 F N 1.504 121.477 119.950 0.039 0.000 2.399 105 F HA 0.665 5.192 4.527 0.000 0.000 0.334 105 F C 0.654 176.461 175.800 0.010 0.000 1.097 105 F CA -0.170 57.843 58.000 0.021 0.000 1.076 105 F CB 1.437 40.448 39.000 0.018 0.000 1.162 105 F HN 0.625 nan 8.300 nan 0.000 0.495 106 I N -0.703 119.960 120.570 0.155 0.000 3.509 106 I HA 1.080 5.251 4.170 0.001 0.000 0.311 106 I C -0.399 175.755 176.117 0.062 0.000 1.178 106 I CA -1.091 60.258 61.300 0.082 0.000 0.963 106 I CB 2.167 40.178 38.000 0.019 0.000 1.352 106 I HN 0.621 nan 8.210 nan 0.000 0.482 107 G N -1.099 107.709 108.800 0.014 0.000 2.559 107 G HA2 0.727 4.687 3.960 0.001 0.000 0.291 107 G HA3 0.727 4.687 3.960 0.001 0.000 0.291 107 G C -1.278 173.586 174.900 -0.061 0.000 1.424 107 G CA -0.312 44.780 45.100 -0.013 0.000 0.786 107 G HN 1.283 nan 8.290 nan 0.000 0.485 108 G N -2.124 106.616 108.800 -0.101 0.000 2.489 108 G HA2 0.668 4.628 3.960 0.001 0.000 0.305 108 G HA3 0.668 4.628 3.960 0.001 0.000 0.305 108 G C 0.457 175.222 174.900 -0.225 0.000 1.311 108 G CA 0.641 45.639 45.100 -0.169 0.000 0.813 108 G HN 1.632 nan 8.290 nan 0.000 0.480 109 A N -1.249 121.381 122.820 -0.317 0.000 1.984 109 A HA 0.486 4.807 4.320 0.001 0.000 0.214 109 A C 0.990 178.503 177.584 -0.119 0.000 1.173 109 A CA 1.253 53.118 52.037 -0.288 0.000 0.673 109 A CB -0.105 18.585 19.000 -0.517 0.000 0.830 109 A HN 0.595 nan 8.150 nan 0.000 0.453 110 Q N -1.648 118.089 119.800 -0.105 0.000 2.495 110 Q HA 0.763 5.104 4.340 0.001 0.000 0.287 110 Q C -1.550 174.361 176.000 -0.147 0.000 1.078 110 Q CA -0.540 55.209 55.803 -0.089 0.000 0.793 110 Q CB 2.605 31.350 28.738 0.013 0.000 1.459 110 Q HN 0.367 nan 8.270 nan 0.000 0.422 111 I N 1.266 121.709 120.570 -0.212 0.000 2.692 111 I HA 0.291 4.461 4.170 0.001 0.000 0.293 111 I C -1.790 174.304 176.117 -0.038 0.000 1.200 111 I CA -0.590 60.594 61.300 -0.193 0.000 1.036 111 I CB 1.942 39.714 38.000 -0.380 0.000 1.258 111 I HN 0.777 nan 8.210 nan 0.000 0.421 112 D N 6.686 127.094 120.400 0.015 0.000 2.440 112 D HA 0.488 5.128 4.640 0.001 0.000 0.258 112 D C -2.347 173.843 176.300 -0.183 0.000 1.092 112 D CA -2.231 51.761 54.000 -0.014 0.000 1.016 112 D CB 0.734 41.546 40.800 0.020 0.000 1.141 112 D HN 0.185 nan 8.370 nan 0.000 0.552 113 P HA -0.128 nan 4.420 nan 0.000 0.222 113 P C 0.030 176.987 177.300 -0.572 0.000 1.142 113 P CA 1.239 63.827 63.100 -0.852 0.000 0.788 113 P CB -0.140 30.899 31.700 -1.101 0.000 0.767 114 Y N -2.496 117.890 120.300 0.143 0.000 2.555 114 Y HA 0.402 4.952 4.550 0.000 0.000 0.259 114 Y C 1.925 177.985 175.900 0.267 0.000 1.179 114 Y CA 0.326 58.610 58.100 0.306 0.000 1.230 114 Y CB -0.240 38.320 38.460 0.166 0.000 1.146 114 Y HN -0.022 nan 8.280 nan 0.000 0.526 115 G N -0.179 108.844 108.800 0.372 0.000 2.225 115 G HA2 -0.302 3.659 3.960 0.001 0.000 0.254 115 G HA3 -0.302 3.659 3.960 0.001 0.000 0.254 115 G C 0.143 175.022 174.900 -0.034 0.000 0.988 115 G CA -0.116 45.058 45.100 0.124 0.000 0.625 115 G HN 0.322 nan 8.290 nan 0.000 0.527 116 N N 0.464 119.163 118.700 -0.002 0.000 2.412 116 N HA 0.319 5.060 4.740 0.001 0.000 0.254 116 N C 0.054 175.537 175.510 -0.045 0.000 1.232 116 N CA 0.738 53.760 53.050 -0.047 0.000 0.880 116 N CB 1.700 40.178 38.487 -0.016 0.000 1.076 116 N HN 0.248 nan 8.380 nan 0.000 0.458 117 V N 1.839 121.714 119.914 -0.065 0.000 2.769 117 V HA 0.307 4.428 4.120 0.001 0.000 0.312 117 V C 0.047 176.128 176.094 -0.022 0.000 1.061 117 V CA -0.961 61.305 62.300 -0.057 0.000 0.931 117 V CB 2.120 33.898 31.823 -0.074 0.000 1.010 117 V HN 0.621 nan 8.190 nan 0.000 0.433 118 N N 1.524 120.219 118.700 -0.008 0.000 2.392 118 N HA 0.446 5.186 4.740 0.001 0.000 0.283 118 N C 0.186 175.681 175.510 -0.025 0.000 1.003 118 N CA 0.028 53.119 53.050 0.068 0.000 0.892 118 N CB 2.063 40.628 38.487 0.130 0.000 1.193 118 N HN 0.698 nan 8.380 nan 0.000 0.487 119 S N 0.402 116.114 115.700 0.019 0.000 2.817 119 S HA 0.132 4.602 4.470 0.001 0.000 0.262 119 S C 0.828 175.463 174.600 0.060 0.000 1.051 119 S CA -0.264 57.863 58.200 -0.121 0.000 1.185 119 S CB 0.146 63.296 63.200 -0.083 0.000 1.152 119 S HN 0.412 nan 8.310 nan 0.000 0.653 120 T N 2.894 117.570 114.554 0.204 0.000 2.818 120 T HA 0.316 4.666 4.350 0.001 0.000 0.246 120 T C 0.614 175.506 174.700 0.319 0.000 1.036 120 T CA 1.161 63.357 62.100 0.161 0.000 1.160 120 T CB -0.103 68.619 68.868 -0.243 0.000 0.869 120 T HN 0.715 nan 8.240 nan 0.000 0.419 121 S N -0.422 115.437 115.700 0.265 0.000 2.543 121 S HA 0.578 5.048 4.470 0.001 0.000 0.274 121 S C -1.440 173.271 174.600 0.186 0.000 1.149 121 S CA -1.014 57.239 58.200 0.087 0.000 0.866 121 S CB 0.995 64.123 63.200 -0.119 0.000 1.111 121 S HN 0.267 nan 8.310 nan 0.000 0.457 122 I N 2.503 123.118 120.570 0.074 0.000 2.321 122 I HA 0.643 4.814 4.170 0.001 0.000 0.291 122 I C 0.970 177.126 176.117 0.065 0.000 0.998 122 I CA 0.561 61.939 61.300 0.131 0.000 1.227 122 I CB 0.770 38.856 38.000 0.142 0.000 1.368 122 I HN 1.336 nan 8.210 nan 0.000 0.466 123 G N 5.577 114.441 108.800 0.107 0.000 2.582 123 G HA2 -0.216 3.744 3.960 0.001 0.000 0.222 123 G HA3 -0.216 3.744 3.960 0.001 0.000 0.222 123 G C -0.546 174.431 174.900 0.129 0.000 1.311 123 G CA -0.736 44.423 45.100 0.097 0.000 0.915 123 G HN 0.697 nan 8.290 nan 0.000 0.528 124 D N -0.160 120.322 120.400 0.136 0.000 2.479 124 D HA 0.148 4.788 4.640 0.001 0.000 0.257 124 D C 1.351 177.764 176.300 0.188 0.000 1.230 124 D CA 0.631 54.749 54.000 0.196 0.000 0.912 124 D CB 0.038 40.967 40.800 0.215 0.000 1.130 124 D HN 0.671 nan 8.370 nan 0.000 0.515 125 Y N 5.294 125.651 120.300 0.094 0.000 2.102 125 Y HA -0.316 4.235 4.550 0.001 0.000 0.280 125 Y C 1.675 177.477 175.900 -0.163 0.000 1.178 125 Y CA 2.023 60.085 58.100 -0.062 0.000 1.146 125 Y CB -0.194 38.233 38.460 -0.056 0.000 0.968 125 Y HN 0.654 nan 8.280 nan 0.000 0.504 126 H N -1.613 117.319 119.070 -0.231 0.000 2.546 126 H HA 0.016 4.573 4.556 0.001 0.000 0.277 126 H C -0.065 174.764 175.328 -0.830 0.000 1.004 126 H CA 1.321 57.035 56.048 -0.558 0.000 1.231 126 H CB -0.160 29.376 29.762 -0.377 0.000 1.382 126 H HN 0.580 nan 8.280 nan 0.000 0.580 127 H N -0.859 118.200 119.070 -0.018 0.000 2.803 127 H HA 0.154 4.711 4.556 0.001 0.000 0.219 127 H C -2.470 172.829 175.328 -0.047 0.000 1.379 127 H CA -1.317 54.708 56.048 -0.038 0.000 1.415 127 H CB 0.764 30.526 29.762 -0.000 0.000 1.943 127 H HN 0.193 nan 8.280 nan 0.000 0.569 128 P HA -0.021 nan 4.420 nan 0.000 0.270 128 P C 0.654 177.923 177.300 -0.051 0.000 1.223 128 P CA -0.169 62.897 63.100 -0.058 0.000 0.785 128 P CB 2.155 33.761 31.700 -0.158 0.000 0.923 129 K N 0.360 120.729 120.400 -0.052 0.000 2.128 129 K HA 0.054 4.375 4.320 0.001 0.000 0.202 129 K C 0.043 176.574 176.600 -0.115 0.000 1.050 129 K CA 0.994 57.252 56.287 -0.049 0.000 0.966 129 K CB 0.175 32.666 32.500 -0.015 0.000 0.759 129 K HN 0.443 nan 8.250 nan 0.000 0.454 130 T N 0.981 115.410 114.554 -0.207 0.000 2.949 130 T HA 0.287 4.638 4.350 0.001 0.000 0.300 130 T C -1.397 172.897 174.700 -0.677 0.000 0.988 130 T CA -0.739 61.122 62.100 -0.399 0.000 0.993 130 T CB 1.656 70.272 68.868 -0.419 0.000 0.984 130 T HN 0.031 nan 8.240 nan 0.000 0.442 131 R N 2.608 122.782 120.500 -0.544 0.000 2.312 131 R HA 0.716 5.057 4.340 0.001 0.000 0.311 131 R C -1.375 174.620 176.300 -0.508 0.000 1.004 131 R CA -0.672 55.148 56.100 -0.467 0.000 0.902 131 R CB 0.023 30.171 30.300 -0.254 0.000 1.073 131 R HN 0.429 nan 8.270 nan 0.000 0.457 132 F N 0.075 120.000 119.950 -0.040 0.000 2.629 132 F HA 0.335 4.863 4.527 0.001 0.000 0.386 132 F C 2.004 177.790 175.800 -0.024 0.000 1.135 132 F CA -0.252 57.736 58.000 -0.020 0.000 1.116 132 F CB 0.291 39.286 39.000 -0.007 0.000 1.426 132 F HN 0.635 nan 8.300 nan 0.000 0.501 133 T N -1.646 113.043 114.554 0.226 0.000 2.708 133 T HA 0.389 4.740 4.350 0.001 0.000 0.266 133 T C 0.879 175.632 174.700 0.087 0.000 1.037 133 T CA 0.892 63.059 62.100 0.112 0.000 1.146 133 T CB -0.703 68.218 68.868 0.088 0.000 0.865 133 T HN 1.225 nan 8.240 nan 0.000 0.435 134 G N -0.155 108.709 108.800 0.107 0.000 2.315 134 G HA2 0.132 4.092 3.960 0.001 0.000 0.296 134 G HA3 0.132 4.092 3.960 0.001 0.000 0.296 134 G C 0.614 175.564 174.900 0.084 0.000 1.289 134 G CA 0.477 45.628 45.100 0.084 0.000 0.996 134 G HN 0.433 nan 8.290 nan 0.000 0.487 135 S N -0.534 115.222 115.700 0.093 0.000 2.369 135 S HA 0.229 4.699 4.470 0.001 0.000 0.225 135 S C 2.302 176.937 174.600 0.058 0.000 1.043 135 S CA 3.005 61.257 58.200 0.086 0.000 1.074 135 S CB -1.017 62.237 63.200 0.090 0.000 0.962 135 S HN 2.842 nan 8.310 nan 0.000 0.433 136 G N -0.292 108.538 108.800 0.050 0.000 2.512 136 G HA2 -0.118 3.842 3.960 0.001 0.000 0.254 136 G HA3 -0.118 3.842 3.960 0.001 0.000 0.254 136 G C 0.591 175.515 174.900 0.041 0.000 1.199 136 G CA 0.028 45.150 45.100 0.036 0.000 0.941 136 G HN 1.415 nan 8.290 nan 0.000 0.569 137 G N -0.220 108.602 108.800 0.038 0.000 3.277 137 G HA2 0.587 4.547 3.960 0.001 0.000 0.243 137 G HA3 0.587 4.547 3.960 0.001 0.000 0.243 137 G C 1.538 176.489 174.900 0.085 0.000 1.107 137 G CA 1.763 46.904 45.100 0.069 0.000 0.771 137 G HN 1.748 nan 8.290 nan 0.000 0.544 138 A N 1.005 123.859 122.820 0.057 0.000 2.015 138 A HA -0.090 4.231 4.320 0.001 0.000 0.219 138 A C 2.051 179.652 177.584 0.027 0.000 1.163 138 A CA 1.552 53.616 52.037 0.044 0.000 0.646 138 A CB -0.436 18.579 19.000 0.025 0.000 0.806 138 A HN 0.477 nan 8.150 nan 0.000 0.448 139 N N 0.035 118.753 118.700 0.031 0.000 2.084 139 N HA -0.139 4.601 4.740 0.001 0.000 0.190 139 N C 1.945 177.462 175.510 0.013 0.000 1.030 139 N CA 1.549 54.604 53.050 0.009 0.000 0.849 139 N CB -0.375 38.123 38.487 0.018 0.000 1.012 139 N HN 0.360 nan 8.380 nan 0.000 0.423 140 G N 1.540 110.375 108.800 0.058 0.000 2.418 140 G HA2 -0.165 3.796 3.960 0.001 0.000 0.217 140 G HA3 -0.165 3.796 3.960 0.001 0.000 0.217 140 G C 1.703 176.661 174.900 0.096 0.000 1.158 140 G CA 0.532 45.687 45.100 0.093 0.000 0.771 140 G HN 0.318 nan 8.290 nan 0.000 0.545 141 I N 1.365 121.994 120.570 0.098 0.000 2.264 141 I HA -0.208 3.963 4.170 0.001 0.000 0.248 141 I C 3.241 179.355 176.117 -0.006 0.000 1.111 141 I CA 1.006 62.354 61.300 0.081 0.000 1.382 141 I CB -0.131 37.934 38.000 0.109 0.000 1.060 141 I HN 0.259 nan 8.210 nan 0.000 0.418 142 A N 0.143 122.932 122.820 -0.051 0.000 1.930 142 A HA -0.159 4.161 4.320 0.001 0.000 0.217 142 A C 2.353 179.815 177.584 -0.202 0.000 1.175 142 A CA 2.126 54.078 52.037 -0.141 0.000 0.627 142 A CB -0.944 17.971 19.000 -0.141 0.000 0.815 142 A HN 0.369 nan 8.150 nan 0.000 0.443 143 T N -1.802 112.648 114.554 -0.174 0.000 2.867 143 T HA -0.101 4.250 4.350 0.001 0.000 0.268 143 T C 0.945 175.313 174.700 -0.554 0.000 1.057 143 T CA 1.623 63.525 62.100 -0.330 0.000 1.136 143 T CB -0.303 68.410 68.868 -0.258 0.000 0.874 143 T HN 0.595 nan 8.240 nan 0.000 0.466 144 Y N 0.495 120.652 120.300 -0.239 0.000 2.626 144 Y HA 0.422 4.973 4.550 0.001 0.000 0.248 144 Y C 0.431 176.235 175.900 -0.161 0.000 1.147 144 Y CA -0.611 57.313 58.100 -0.294 0.000 1.219 144 Y CB 0.901 39.186 38.460 -0.292 0.000 1.279 144 Y HN 0.009 nan 8.280 nan 0.000 0.541 145 S N -0.113 115.577 115.700 -0.017 0.000 2.569 145 S HA 0.321 4.791 4.470 0.001 0.000 0.280 145 S C -0.951 173.608 174.600 -0.069 0.000 1.111 145 S CA -1.059 57.141 58.200 -0.001 0.000 0.887 145 S CB 1.328 64.537 63.200 0.015 0.000 1.095 145 S HN 0.040 nan 8.310 nan 0.000 0.476 146 N N 2.936 121.610 118.700 -0.043 0.000 2.483 146 N HA 0.312 5.053 4.740 0.001 0.000 0.264 146 N C -0.079 175.359 175.510 -0.120 0.000 1.197 146 N CA 0.267 53.267 53.050 -0.084 0.000 0.927 146 N CB 0.639 39.111 38.487 -0.024 0.000 1.065 146 N HN 0.769 nan 8.380 nan 0.000 0.461 147 T N -1.119 113.327 114.554 -0.181 0.000 2.908 147 T HA 0.670 5.020 4.350 0.001 0.000 0.290 147 T C 0.157 174.734 174.700 -0.206 0.000 1.034 147 T CA -0.820 61.163 62.100 -0.194 0.000 1.010 147 T CB 1.098 69.853 68.868 -0.188 0.000 1.068 147 T HN 0.241 nan 8.240 nan 0.000 0.481 148 I N 2.506 122.901 120.570 -0.292 0.000 2.390 148 I HA 0.340 4.511 4.170 0.001 0.000 0.283 148 I C -0.802 175.232 176.117 -0.138 0.000 1.016 148 I CA -1.003 60.132 61.300 -0.275 0.000 1.151 148 I CB 1.074 38.697 38.000 -0.628 0.000 1.293 148 I HN 0.546 nan 8.210 nan 0.000 0.458 149 I N 6.824 127.383 120.570 -0.018 0.000 2.472 149 I HA 0.289 4.460 4.170 0.001 0.000 0.290 149 I C 0.176 176.336 176.117 0.072 0.000 1.016 149 I CA -0.042 61.272 61.300 0.023 0.000 1.348 149 I CB 0.630 38.642 38.000 0.019 0.000 1.417 149 I HN 0.345 nan 8.210 nan 0.000 0.521 150 M N 6.422 126.069 119.600 0.078 0.000 2.364 150 M HA 0.604 5.085 4.480 0.001 0.000 0.334 150 M C -0.655 175.673 176.300 0.046 0.000 1.107 150 M CA -0.325 55.033 55.300 0.097 0.000 0.988 150 M CB 1.692 34.360 32.600 0.114 0.000 1.673 150 M HN 0.461 nan 8.290 nan 0.000 0.441 151 M N 1.462 121.103 119.600 0.067 0.000 2.644 151 M HA 0.376 4.856 4.480 0.001 0.000 0.273 151 M C -0.930 175.439 176.300 0.116 0.000 1.253 151 M CA -0.670 54.653 55.300 0.039 0.000 0.852 151 M CB 2.356 34.923 32.600 -0.056 0.000 1.708 151 M HN 0.493 nan 8.290 nan 0.000 0.471 152 Q N 0.801 120.673 119.800 0.120 0.000 2.256 152 Q HA 0.291 4.632 4.340 0.001 0.000 0.254 152 Q C -0.845 175.302 176.000 0.244 0.000 0.916 152 Q CA -0.024 55.874 55.803 0.158 0.000 0.932 152 Q CB 0.686 29.496 28.738 0.121 0.000 1.207 152 Q HN 0.573 nan 8.270 nan 0.000 0.426 153 H N 2.198 121.367 119.070 0.165 0.000 3.224 153 H HA 0.122 4.678 4.556 0.001 0.000 0.265 153 H C -0.538 174.806 175.328 0.025 0.000 1.461 153 H CA 0.242 56.323 56.048 0.055 0.000 1.509 153 H CB 0.275 29.968 29.762 -0.115 0.000 1.686 153 H HN 0.349 nan 8.280 nan 0.000 0.514 154 E N 2.551 122.907 120.200 0.260 0.000 2.272 154 E HA 0.074 4.425 4.350 0.001 0.000 0.269 154 E C 0.350 177.069 176.600 0.199 0.000 0.877 154 E CA -0.856 55.653 56.400 0.181 0.000 0.755 154 E CB 2.275 32.066 29.700 0.152 0.000 1.192 154 E HN 0.417 nan 8.360 nan 0.000 0.422 155 K N 2.474 122.933 120.400 0.098 0.000 2.103 155 K HA -0.184 4.136 4.320 0.001 0.000 0.207 155 K C 1.924 178.588 176.600 0.105 0.000 1.048 155 K CA 1.636 57.960 56.287 0.062 0.000 0.930 155 K CB 0.095 32.602 32.500 0.011 0.000 0.716 155 K HN 0.435 nan 8.250 nan 0.000 0.444 156 R N -0.175 120.389 120.500 0.107 0.000 2.235 156 R HA -0.037 4.303 4.340 0.001 0.000 0.213 156 R C 1.802 178.176 176.300 0.122 0.000 1.059 156 R CA 0.809 56.973 56.100 0.107 0.000 0.997 156 R CB -0.085 30.270 30.300 0.092 0.000 0.884 156 R HN 0.097 nan 8.270 nan 0.000 0.462 157 R N -0.063 120.527 120.500 0.150 0.000 2.075 157 R HA 0.107 4.447 4.340 0.001 0.000 0.220 157 R C -0.074 176.247 176.300 0.035 0.000 1.118 157 R CA 0.466 56.618 56.100 0.088 0.000 0.986 157 R CB 0.007 30.358 30.300 0.086 0.000 0.884 157 R HN 0.107 nan 8.270 nan 0.000 0.439 158 F N 1.746 121.693 119.950 -0.004 0.000 2.464 158 F HA 0.234 4.761 4.527 0.001 0.000 0.353 158 F C 0.467 176.331 175.800 0.107 0.000 1.191 158 F CA 0.319 58.327 58.000 0.012 0.000 1.147 158 F CB 0.162 38.947 39.000 -0.358 0.000 1.294 158 F HN -0.086 nan 8.300 nan 0.000 0.583 159 M N 1.505 121.359 119.600 0.424 0.000 2.861 159 M HA 0.344 4.824 4.480 0.001 0.000 0.294 159 M C 1.077 177.659 176.300 0.470 0.000 1.185 159 M CA -0.729 54.804 55.300 0.388 0.000 0.809 159 M CB 1.165 33.891 32.600 0.210 0.000 1.722 159 M HN 0.241 nan 8.290 nan 0.000 0.496 160 N N 0.167 119.036 118.700 0.282 0.000 2.387 160 N HA 0.101 4.841 4.740 0.001 0.000 0.176 160 N C -0.342 175.226 175.510 0.097 0.000 1.022 160 N CA 0.875 54.012 53.050 0.145 0.000 0.883 160 N CB 0.649 39.220 38.487 0.141 0.000 1.019 160 N HN 0.296 nan 8.380 nan 0.000 0.435 161 K N 1.800 122.266 120.400 0.111 0.000 2.613 161 K HA 0.286 4.607 4.320 0.001 0.000 0.248 161 K C -0.597 176.060 176.600 0.095 0.000 0.959 161 K CA -0.385 55.955 56.287 0.088 0.000 0.855 161 K CB 1.732 34.279 32.500 0.079 0.000 1.143 161 K HN 0.088 nan 8.250 nan 0.000 0.437 162 I N 0.045 120.665 120.570 0.083 0.000 2.764 162 I HA 0.212 4.383 4.170 0.001 0.000 0.294 162 I C 0.795 176.976 176.117 0.108 0.000 1.045 162 I CA -0.253 61.103 61.300 0.093 0.000 1.340 162 I CB 0.833 38.877 38.000 0.073 0.000 1.436 162 I HN 0.434 nan 8.210 nan 0.000 0.567 163 D N 1.787 122.275 120.400 0.147 0.000 2.219 163 D HA -0.100 4.541 4.640 0.001 0.000 0.205 163 D C -0.423 176.026 176.300 0.249 0.000 0.970 163 D CA 1.972 56.082 54.000 0.183 0.000 0.851 163 D CB 0.126 41.046 40.800 0.200 0.000 0.943 163 D HN 0.608 nan 8.370 nan 0.000 0.488 164 Y N -0.172 120.162 120.300 0.057 0.000 2.482 164 Y HA 0.239 4.790 4.550 0.001 0.000 0.334 164 Y C -1.451 174.448 175.900 -0.002 0.000 1.091 164 Y CA -0.866 57.244 58.100 0.017 0.000 1.027 164 Y CB 1.597 40.088 38.460 0.051 0.000 1.306 164 Y HN -0.406 nan 8.280 nan 0.000 0.446 165 V N 5.736 125.405 119.914 -0.408 0.000 2.288 165 V HA 0.158 4.278 4.120 0.001 0.000 0.266 165 V C 0.764 176.661 176.094 -0.328 0.000 1.048 165 V CA 0.507 62.645 62.300 -0.269 0.000 0.842 165 V CB 0.258 31.935 31.823 -0.244 0.000 1.064 165 V HN 1.012 nan 8.190 nan 0.000 0.472 166 T N 0.659 115.186 114.554 -0.044 0.000 2.814 166 T HA 0.022 4.373 4.350 0.001 0.000 0.254 166 T C 0.834 175.514 174.700 -0.032 0.000 1.037 166 T CA 0.425 62.560 62.100 0.057 0.000 1.143 166 T CB 0.082 69.066 68.868 0.193 0.000 0.866 166 T HN 0.477 nan 8.240 nan 0.000 0.431 167 S N 3.297 118.968 115.700 -0.049 0.000 2.498 167 S HA 0.533 5.003 4.470 0.001 0.000 0.324 167 S C -2.812 171.711 174.600 -0.129 0.000 1.071 167 S CA -1.132 57.019 58.200 -0.083 0.000 1.113 167 S CB 1.482 64.641 63.200 -0.069 0.000 0.976 167 S HN 0.253 nan 8.310 nan 0.000 0.462 168 P HA 0.223 nan 4.420 nan 0.000 0.268 168 P C 0.483 177.628 177.300 -0.260 0.000 1.204 168 P CA 0.211 63.199 63.100 -0.187 0.000 0.768 168 P CB 0.675 32.259 31.700 -0.193 0.000 0.842 169 G N 0.858 109.501 108.800 -0.262 0.000 3.414 169 G HA2 0.129 4.090 3.960 0.001 0.000 0.189 169 G HA3 0.129 4.090 3.960 0.001 0.000 0.189 169 G C -0.402 174.245 174.900 -0.423 0.000 1.329 169 G CA -0.519 44.311 45.100 -0.450 0.000 0.851 169 G HN 0.489 nan 8.290 nan 0.000 0.671 170 W N 0.670 121.889 121.300 -0.136 0.000 3.345 170 W HA 0.253 4.913 4.660 -0.000 0.000 0.282 170 W C 1.187 177.658 176.519 -0.081 0.000 1.302 170 W CA -0.683 56.613 57.345 -0.081 0.000 1.724 170 W CB 0.021 29.477 29.460 -0.007 0.000 1.104 170 W HN 0.094 nan 8.180 nan 0.000 0.694 171 I N 0.573 121.198 120.570 0.092 0.000 4.889 171 I HA -0.497 3.673 4.170 0.001 0.000 0.039 171 I C 1.599 177.630 176.117 -0.144 0.000 0.635 171 I CA 2.559 63.845 61.300 -0.023 0.000 0.303 171 I CB -1.953 36.009 38.000 -0.062 0.000 0.372 171 I HN 0.193 nan 8.210 nan 0.000 0.151 172 D N 1.350 121.535 120.400 -0.359 0.000 2.480 172 D HA 0.499 5.139 4.640 0.001 0.000 0.243 172 D C 0.839 176.469 176.300 -1.116 0.000 1.120 172 D CA 1.072 54.602 54.000 -0.784 0.000 0.835 172 D CB 1.106 41.677 40.800 -0.381 0.000 1.204 172 D HN 1.187 nan 8.370 nan 0.000 0.513 173 G N -0.302 108.180 108.800 -0.531 0.000 2.369 173 G HA2 0.223 4.184 3.960 0.001 0.000 0.293 173 G HA3 0.223 4.184 3.960 0.001 0.000 0.293 173 G C -2.915 171.912 174.900 -0.123 0.000 1.301 173 G CA -1.010 43.929 45.100 -0.267 0.000 0.913 173 G HN -0.095 nan 8.290 nan 0.000 0.540 174 P HA 0.226 nan 4.420 nan 0.000 0.257 174 P C 1.170 178.435 177.300 -0.058 0.000 1.144 174 P CA 2.784 65.832 63.100 -0.086 0.000 0.761 174 P CB 0.320 31.970 31.700 -0.083 0.000 0.734 175 G N 2.918 111.700 108.800 -0.030 0.000 2.225 175 G HA2 -0.295 3.666 3.960 0.001 0.000 0.254 175 G HA3 -0.295 3.666 3.960 0.001 0.000 0.254 175 G C 1.331 176.217 174.900 -0.023 0.000 0.988 175 G CA 0.385 45.472 45.100 -0.022 0.000 0.625 175 G HN 0.722 nan 8.290 nan 0.000 0.527 176 G N 0.282 109.064 108.800 -0.030 0.000 2.459 176 G HA2 -0.170 3.790 3.960 0.001 0.000 0.217 176 G HA3 -0.170 3.790 3.960 0.001 0.000 0.217 176 G C 1.657 176.539 174.900 -0.029 0.000 1.183 176 G CA 1.555 46.628 45.100 -0.045 0.000 0.776 176 G HN 0.605 nan 8.290 nan 0.000 0.552 177 R N 0.355 120.861 120.500 0.010 0.000 2.091 177 R HA -0.093 4.247 4.340 0.001 0.000 0.238 177 R C 2.608 178.883 176.300 -0.042 0.000 1.136 177 R CA 1.655 57.742 56.100 -0.022 0.000 0.959 177 R CB -0.262 30.045 30.300 0.011 0.000 0.856 177 R HN 0.392 nan 8.270 nan 0.000 0.437 178 E N -0.004 120.186 120.200 -0.017 0.000 2.072 178 E HA -0.168 4.183 4.350 0.001 0.000 0.191 178 E C 1.940 178.519 176.600 -0.034 0.000 0.985 178 E CA 0.991 57.378 56.400 -0.023 0.000 0.801 178 E CB -0.116 29.581 29.700 -0.006 0.000 0.750 178 E HN 0.202 nan 8.360 nan 0.000 0.452 179 R N 0.498 120.977 120.500 -0.036 0.000 2.120 179 R HA -0.075 4.266 4.340 0.001 0.000 0.234 179 R C 1.691 177.962 176.300 -0.049 0.000 1.123 179 R CA 1.061 57.137 56.100 -0.040 0.000 0.975 179 R CB -0.101 30.172 30.300 -0.044 0.000 0.866 179 R HN 0.209 nan 8.270 nan 0.000 0.446 180 L N -0.843 120.345 121.223 -0.059 0.000 2.558 180 L HA 0.222 4.562 4.340 0.001 0.000 0.225 180 L C 1.098 177.922 176.870 -0.077 0.000 1.128 180 L CA 0.608 55.405 54.840 -0.071 0.000 0.868 180 L CB 0.423 42.431 42.059 -0.084 0.000 1.006 180 L HN 0.663 nan 8.230 nan 0.000 0.454 181 G N 0.370 109.125 108.800 -0.075 0.000 2.159 181 G HA2 -0.231 3.730 3.960 0.001 0.000 0.227 181 G HA3 -0.231 3.730 3.960 0.001 0.000 0.227 181 G C 0.017 174.843 174.900 -0.125 0.000 0.986 181 G CA -0.371 44.680 45.100 -0.081 0.000 0.651 181 G HN 0.172 nan 8.290 nan 0.000 0.523 182 L N 0.872 122.006 121.223 -0.149 0.000 2.357 182 L HA 0.505 4.845 4.340 0.001 0.000 0.273 182 L C -1.831 174.892 176.870 -0.245 0.000 1.080 182 L CA -2.304 52.393 54.840 -0.238 0.000 0.803 182 L CB 0.859 42.778 42.059 -0.233 0.000 1.174 182 L HN -0.184 nan 8.230 nan 0.000 0.443 183 P HA -0.068 nan 4.420 nan 0.000 0.260 183 P C 0.604 177.837 177.300 -0.112 0.000 1.172 183 P CA 0.491 63.389 63.100 -0.337 0.000 0.760 183 P CB 0.744 31.890 31.700 -0.924 0.000 0.773 184 G N 2.884 111.708 108.800 0.041 0.000 2.403 184 G HA2 -0.159 3.801 3.960 0.001 0.000 0.216 184 G HA3 -0.159 3.801 3.960 0.001 0.000 0.216 184 G C 0.319 175.320 174.900 0.168 0.000 1.154 184 G CA 0.213 45.367 45.100 0.090 0.000 0.784 184 G HN 0.495 nan 8.290 nan 0.000 0.538 185 D N -0.317 120.204 120.400 0.200 0.000 2.413 185 D HA 0.336 4.976 4.640 0.001 0.000 0.237 185 D C -0.111 176.323 176.300 0.223 0.000 1.171 185 D CA -0.190 53.928 54.000 0.195 0.000 0.839 185 D CB 0.882 41.749 40.800 0.112 0.000 0.950 185 D HN 0.129 nan 8.370 nan 0.000 0.499 186 V N -0.630 119.391 119.914 0.179 0.000 2.808 186 V HA 0.829 4.950 4.120 0.001 0.000 0.308 186 V C -0.294 175.637 176.094 -0.272 0.000 1.099 186 V CA 0.038 62.363 62.300 0.042 0.000 0.920 186 V CB 1.692 33.544 31.823 0.049 0.000 1.014 186 V HN 0.370 nan 8.190 nan 0.000 0.425 187 G N 5.216 113.722 108.800 -0.489 0.000 2.320 187 G HA2 0.444 4.404 3.960 0.001 0.000 0.296 187 G HA3 0.444 4.404 3.960 0.001 0.000 0.296 187 G C -3.488 170.820 174.900 -0.987 0.000 1.306 187 G CA -0.790 43.582 45.100 -1.213 0.000 0.836 187 G HN 0.572 nan 8.290 nan 0.000 0.517 188 P HA 0.104 nan 4.420 nan 0.000 0.261 188 P C 0.003 177.141 177.300 -0.269 0.000 1.173 188 P CA 0.553 63.176 63.100 -0.795 0.000 0.760 188 P CB 0.780 31.682 31.700 -1.329 0.000 0.783 189 Q N 1.874 121.671 119.800 -0.005 0.000 2.477 189 Q HA 0.286 4.627 4.340 0.001 0.000 0.252 189 Q C 0.176 176.359 176.000 0.306 0.000 0.869 189 Q CA 0.515 56.440 55.803 0.204 0.000 0.969 189 Q CB 0.391 29.179 28.738 0.083 0.000 1.144 189 Q HN 0.315 nan 8.270 nan 0.000 0.577 190 L N -0.605 120.757 121.223 0.232 0.000 2.600 190 L HA 0.570 4.910 4.340 0.001 0.000 0.257 190 L C -1.786 175.204 176.870 0.201 0.000 1.048 190 L CA -0.971 53.983 54.840 0.190 0.000 0.869 190 L CB 2.530 44.623 42.059 0.057 0.000 1.482 190 L HN -0.230 nan 8.230 nan 0.000 0.408 191 V N 2.384 122.376 119.914 0.130 0.000 2.612 191 V HA 0.598 4.719 4.120 0.001 0.000 0.301 191 V C -0.991 175.158 176.094 0.093 0.000 1.059 191 V CA -0.687 61.689 62.300 0.127 0.000 0.886 191 V CB 1.884 33.791 31.823 0.141 0.000 1.007 191 V HN 0.478 nan 8.190 nan 0.000 0.426 192 V N 4.164 124.150 119.914 0.119 0.000 2.513 192 V HA 0.867 4.988 4.120 0.001 0.000 0.299 192 V C 0.357 176.553 176.094 0.169 0.000 1.035 192 V CA -0.113 62.278 62.300 0.152 0.000 0.889 192 V CB 1.942 33.882 31.823 0.196 0.000 0.988 192 V HN 1.078 nan 8.190 nan 0.000 0.440 193 T N -0.894 113.768 114.554 0.180 0.000 2.696 193 T HA 0.324 4.674 4.350 0.001 0.000 0.291 193 T C 0.344 175.212 174.700 0.280 0.000 1.095 193 T CA -0.157 62.063 62.100 0.199 0.000 1.026 193 T CB 1.703 70.669 68.868 0.164 0.000 1.390 193 T HN 0.608 nan 8.240 nan 0.000 0.513 194 D N -0.385 120.179 120.400 0.274 0.000 2.378 194 D HA 0.025 4.666 4.640 0.001 0.000 0.227 194 D C 0.965 177.444 176.300 0.299 0.000 1.012 194 D CA 0.441 54.637 54.000 0.328 0.000 0.905 194 D CB 0.082 41.015 40.800 0.222 0.000 0.895 194 D HN 0.653 nan 8.370 nan 0.000 0.532 195 K N -0.757 119.672 120.400 0.047 0.000 2.462 195 K HA 0.378 4.699 4.320 0.001 0.000 0.201 195 K C 1.037 177.192 176.600 -0.742 0.000 1.268 195 K CA 0.442 56.603 56.287 -0.211 0.000 0.933 195 K CB 1.825 34.181 32.500 -0.240 0.000 1.162 195 K HN 0.170 nan 8.250 nan 0.000 0.527 196 G N 1.354 109.704 108.800 -0.750 0.000 2.427 196 G HA2 0.361 4.322 3.960 0.001 0.000 0.306 196 G HA3 0.361 4.322 3.960 0.001 0.000 0.306 196 G C -1.868 172.844 174.900 -0.313 0.000 1.280 196 G CA -0.929 43.718 45.100 -0.755 0.000 0.837 196 G HN 0.118 nan 8.290 nan 0.000 0.482 197 I N -1.316 119.159 120.570 -0.159 0.000 2.433 197 I HA 0.829 5.000 4.170 0.001 0.000 0.292 197 I C -1.342 174.712 176.117 -0.105 0.000 1.001 197 I CA -1.042 60.222 61.300 -0.059 0.000 1.119 197 I CB 1.684 39.682 38.000 -0.003 0.000 1.289 197 I HN 0.232 nan 8.210 nan 0.000 0.438 198 L N 6.632 127.781 121.223 -0.123 0.000 2.334 198 L HA 0.608 4.948 4.340 0.001 0.000 0.276 198 L C 0.107 176.744 176.870 -0.389 0.000 1.014 198 L CA -0.257 54.423 54.840 -0.266 0.000 0.815 198 L CB 1.693 43.632 42.059 -0.199 0.000 1.268 198 L HN 0.657 nan 8.230 nan 0.000 0.428 199 K N 1.234 121.227 120.400 -0.678 0.000 2.312 199 K HA 0.701 5.022 4.320 0.001 0.000 0.236 199 K C -1.423 174.730 176.600 -0.745 0.000 1.079 199 K CA -0.747 55.214 56.287 -0.543 0.000 0.900 199 K CB 1.417 33.666 32.500 -0.418 0.000 1.297 199 K HN 0.151 nan 8.250 nan 0.000 0.498 200 F N 0.726 120.649 119.950 -0.045 0.000 2.493 200 F HA 0.150 4.677 4.527 0.001 0.000 0.329 200 F C 0.370 176.267 175.800 0.162 0.000 1.126 200 F CA -0.855 57.198 58.000 0.089 0.000 0.937 200 F CB 1.313 40.432 39.000 0.199 0.000 1.146 200 F HN 0.386 nan 8.300 nan 0.000 0.442 201 D N 3.334 123.943 120.400 0.348 0.000 2.487 201 D HA -0.049 4.591 4.640 0.001 0.000 0.243 201 D C 0.894 177.223 176.300 0.048 0.000 1.154 201 D CA 0.480 54.607 54.000 0.212 0.000 0.876 201 D CB 0.907 41.769 40.800 0.103 0.000 1.161 201 D HN 0.755 nan 8.370 nan 0.000 0.478 202 E N 2.857 123.071 120.200 0.023 0.000 2.118 202 E HA -0.209 4.141 4.350 0.001 0.000 0.195 202 E C 1.506 178.049 176.600 -0.096 0.000 0.992 202 E CA 1.139 57.508 56.400 -0.052 0.000 0.804 202 E CB 0.277 29.964 29.700 -0.022 0.000 0.741 202 E HN 0.482 nan 8.360 nan 0.000 0.458 203 K N -0.349 120.013 120.400 -0.063 0.000 2.242 203 K HA 0.015 4.335 4.320 0.001 0.000 0.200 203 K C 1.927 178.494 176.600 -0.055 0.000 1.050 203 K CA 1.378 57.628 56.287 -0.062 0.000 0.981 203 K CB 0.436 32.910 32.500 -0.045 0.000 0.795 203 K HN 0.131 nan 8.250 nan 0.000 0.477 204 T N -1.434 113.106 114.554 -0.024 0.000 3.001 204 T HA 0.165 4.516 4.350 0.001 0.000 0.251 204 T C 0.439 175.195 174.700 0.094 0.000 1.040 204 T CA -0.356 61.763 62.100 0.032 0.000 0.985 204 T CB 0.367 69.274 68.868 0.065 0.000 1.011 204 T HN -0.096 nan 8.240 nan 0.000 0.509 205 K N 0.278 120.676 120.400 -0.004 0.000 3.349 205 K HA -0.171 4.150 4.320 0.001 0.000 0.310 205 K C 0.199 176.965 176.600 0.275 0.000 1.267 205 K CA 0.597 56.855 56.287 -0.050 0.000 0.920 205 K CB -1.563 30.767 32.500 -0.283 0.000 1.240 205 K HN 0.575 nan 8.250 nan 0.000 0.453 206 R N 0.733 121.339 120.500 0.177 0.000 2.297 206 R HA 0.354 4.695 4.340 0.001 0.000 0.308 206 R C 0.682 176.980 176.300 -0.002 0.000 1.029 206 R CA -0.319 55.738 56.100 -0.072 0.000 0.929 206 R CB 0.621 30.849 30.300 -0.120 0.000 1.046 206 R HN 0.194 nan 8.270 nan 0.000 0.461 207 M N 5.151 124.643 119.600 -0.179 0.000 2.250 207 M HA 0.057 4.537 4.480 0.001 0.000 0.337 207 M C -1.351 174.892 176.300 -0.095 0.000 1.161 207 M CA 0.573 55.631 55.300 -0.405 0.000 1.088 207 M CB 0.302 32.608 32.600 -0.490 0.000 1.639 207 M HN 0.699 nan 8.290 nan 0.000 0.447 208 Y N 3.132 123.314 120.300 -0.197 0.000 2.571 208 Y HA 0.588 5.138 4.550 0.000 0.000 0.341 208 Y C -1.925 173.929 175.900 -0.077 0.000 1.076 208 Y CA -1.748 56.301 58.100 -0.086 0.000 1.029 208 Y CB 0.636 39.062 38.460 -0.058 0.000 1.308 208 Y HN 0.595 nan 8.280 nan 0.000 0.461 209 L N 3.308 124.546 121.223 0.025 0.000 2.361 209 L HA 0.604 4.944 4.340 0.001 0.000 0.278 209 L C 0.681 177.561 176.870 0.016 0.000 1.113 209 L CA 0.760 55.575 54.840 -0.041 0.000 0.849 209 L CB 0.829 42.901 42.059 0.021 0.000 1.155 209 L HN 0.976 nan 8.230 nan 0.000 0.452 210 A N 4.313 127.056 122.820 -0.129 0.000 2.169 210 A HA 0.781 5.102 4.320 0.001 0.000 0.210 210 A C 0.680 178.269 177.584 0.007 0.000 1.168 210 A CA 0.699 52.718 52.037 -0.030 0.000 0.813 210 A CB -0.108 18.805 19.000 -0.145 0.000 0.861 210 A HN 1.009 nan 8.150 nan 0.000 0.481 211 A N -1.485 121.324 122.820 -0.017 0.000 2.544 211 A HA 0.589 4.909 4.320 0.001 0.000 0.291 211 A C -1.434 176.123 177.584 -0.045 0.000 1.055 211 A CA -0.306 51.693 52.037 -0.064 0.000 0.651 211 A CB 0.199 19.145 19.000 -0.091 0.000 1.296 211 A HN 1.293 nan 8.150 nan 0.000 0.431 212 Y N -1.426 118.818 120.300 -0.094 0.000 2.544 212 Y HA 0.791 5.342 4.550 0.001 0.000 0.342 212 Y C -1.137 174.743 175.900 -0.033 0.000 1.062 212 Y CA -1.709 56.283 58.100 -0.179 0.000 1.023 212 Y CB 0.352 38.726 38.460 -0.144 0.000 1.308 212 Y HN 0.656 nan 8.280 nan 0.000 0.457 213 Y N 2.545 122.935 120.300 0.151 0.000 2.426 213 Y HA 0.240 4.790 4.550 0.001 0.000 0.344 213 Y C -1.521 174.475 175.900 0.161 0.000 1.256 213 Y CA -2.370 55.788 58.100 0.096 0.000 1.451 213 Y CB 0.130 38.656 38.460 0.111 0.000 1.342 213 Y HN 0.499 nan 8.280 nan 0.000 0.600 214 P HA -0.121 nan 4.420 nan 0.000 0.223 214 P C 1.117 178.556 177.300 0.232 0.000 1.144 214 P CA 1.814 65.048 63.100 0.223 0.000 0.783 214 P CB 0.235 32.051 31.700 0.194 0.000 0.771 215 T N -2.308 112.404 114.554 0.264 0.000 3.054 215 T HA 0.096 4.446 4.350 0.001 0.000 0.259 215 T C 1.082 175.865 174.700 0.138 0.000 1.092 215 T CA 0.646 62.857 62.100 0.185 0.000 1.121 215 T CB -0.056 68.929 68.868 0.195 0.000 0.912 215 T HN 0.057 nan 8.240 nan 0.000 0.489 216 S N 0.446 116.251 115.700 0.177 0.000 2.713 216 S HA 0.733 5.203 4.470 0.001 0.000 0.296 216 S C -0.725 173.844 174.600 -0.053 0.000 1.114 216 S CA -0.588 57.639 58.200 0.046 0.000 0.997 216 S CB 1.177 64.382 63.200 0.008 0.000 1.249 216 S HN 0.460 nan 8.310 nan 0.000 0.534 217 S N -0.250 115.254 115.700 -0.327 0.000 2.547 217 S HA 0.451 4.921 4.470 0.001 0.000 0.270 217 S C -2.819 171.362 174.600 -0.698 0.000 1.150 217 S CA -0.993 56.797 58.200 -0.684 0.000 0.850 217 S CB 1.041 64.033 63.200 -0.346 0.000 1.118 217 S HN 0.345 nan 8.310 nan 0.000 0.461 218 P HA -0.131 nan 4.420 nan 0.000 0.217 218 P C 1.286 178.414 177.300 -0.286 0.000 1.148 218 P CA 1.377 64.218 63.100 -0.433 0.000 0.828 218 P CB 0.185 31.709 31.700 -0.294 0.000 0.783 219 E N -0.334 119.708 120.200 -0.263 0.000 2.028 219 E HA -0.229 4.121 4.350 0.001 0.000 0.191 219 E C 1.838 178.314 176.600 -0.206 0.000 0.988 219 E CA 1.232 57.517 56.400 -0.193 0.000 0.799 219 E CB -0.506 29.102 29.700 -0.153 0.000 0.755 219 E HN 0.040 nan 8.360 nan 0.000 0.447 220 D N -0.209 120.055 120.400 -0.226 0.000 2.133 220 D HA -0.178 4.463 4.640 0.001 0.000 0.195 220 D C 1.939 178.049 176.300 -0.316 0.000 0.997 220 D CA 1.506 55.370 54.000 -0.227 0.000 0.840 220 D CB -0.094 40.581 40.800 -0.207 0.000 0.947 220 D HN 0.110 nan 8.370 nan 0.000 0.452 221 V N 0.311 119.996 119.914 -0.382 0.000 2.287 221 V HA -0.250 3.871 4.120 0.001 0.000 0.248 221 V C 2.708 178.548 176.094 -0.424 0.000 1.053 221 V CA 1.491 63.465 62.300 -0.544 0.000 1.027 221 V CB -0.515 31.064 31.823 -0.407 0.000 0.646 221 V HN 0.321 nan 8.190 nan 0.000 0.447 222 L N -0.358 120.700 121.223 -0.275 0.000 2.017 222 L HA -0.197 4.143 4.340 0.001 0.000 0.208 222 L C 2.582 179.340 176.870 -0.187 0.000 1.073 222 L CA 1.747 56.467 54.840 -0.201 0.000 0.745 222 L CB -0.685 41.289 42.059 -0.142 0.000 0.894 222 L HN 0.387 nan 8.230 nan 0.000 0.432 223 E N -0.030 120.064 120.200 -0.177 0.000 2.267 223 E HA -0.174 4.176 4.350 0.001 0.000 0.197 223 E C 0.992 177.507 176.600 -0.142 0.000 0.998 223 E CA 0.803 57.121 56.400 -0.136 0.000 0.830 223 E CB -0.118 29.510 29.700 -0.121 0.000 0.751 223 E HN 0.550 nan 8.360 nan 0.000 0.491 224 N N 0.440 119.016 118.700 -0.207 0.000 2.203 224 N HA 0.033 4.774 4.740 0.001 0.000 0.207 224 N C -0.571 174.837 175.510 -0.170 0.000 1.130 224 N CA 0.254 53.204 53.050 -0.166 0.000 0.861 224 N CB 1.278 39.654 38.487 -0.186 0.000 1.005 224 N HN -0.073 nan 8.380 nan 0.000 0.507 225 T N -0.501 113.892 114.554 -0.270 0.000 2.770 225 T HA 0.294 4.645 4.350 0.001 0.000 0.283 225 T C 1.205 175.675 174.700 -0.384 0.000 0.988 225 T CA -0.632 61.200 62.100 -0.448 0.000 0.957 225 T CB 1.940 70.470 68.868 -0.563 0.000 0.930 225 T HN 0.080 nan 8.240 nan 0.000 0.443 226 G N 2.621 111.218 108.800 -0.338 0.000 3.186 226 G HA2 0.375 4.336 3.960 0.001 0.000 0.214 226 G HA3 0.375 4.336 3.960 0.001 0.000 0.214 226 G C -0.059 174.819 174.900 -0.035 0.000 1.222 226 G CA -0.079 44.944 45.100 -0.128 0.000 0.921 226 G HN 0.648 nan 8.290 nan 0.000 0.504 227 F N -2.728 117.268 119.950 0.076 0.000 2.741 227 F HA 0.533 5.061 4.527 0.001 0.000 0.313 227 F C -1.110 174.707 175.800 0.030 0.000 1.153 227 F CA -2.917 55.117 58.000 0.056 0.000 0.931 227 F CB 0.638 39.678 39.000 0.066 0.000 1.335 227 F HN -0.108 nan 8.300 nan 0.000 0.460 228 D N 1.486 122.087 120.400 0.336 0.000 2.401 228 D HA 0.372 5.013 4.640 0.001 0.000 0.254 228 D C -0.954 175.485 176.300 0.232 0.000 1.192 228 D CA 0.449 54.566 54.000 0.195 0.000 0.885 228 D CB 0.497 41.373 40.800 0.126 0.000 1.147 228 D HN 0.646 nan 8.370 nan 0.000 0.478 229 L N 3.185 124.488 121.223 0.133 0.000 2.346 229 L HA 0.301 4.641 4.340 0.001 0.000 0.274 229 L C -0.291 176.626 176.870 0.078 0.000 1.007 229 L CA -1.070 53.843 54.840 0.122 0.000 0.818 229 L CB 1.905 44.001 42.059 0.061 0.000 1.284 229 L HN 0.428 nan 8.230 nan 0.000 0.424 230 D N 2.541 123.002 120.400 0.103 0.000 2.441 230 D HA 0.161 4.801 4.640 0.001 0.000 0.221 230 D C 0.326 176.689 176.300 0.105 0.000 1.156 230 D CA -0.289 53.756 54.000 0.076 0.000 0.896 230 D CB 1.179 42.007 40.800 0.046 0.000 1.028 230 D HN 0.252 nan 8.370 nan 0.000 0.509 231 V N 1.544 121.491 119.914 0.056 0.000 3.110 231 V HA 0.260 4.380 4.120 0.001 0.000 0.368 231 V C 1.035 177.159 176.094 0.050 0.000 1.332 231 V CA -0.294 62.038 62.300 0.055 0.000 1.287 231 V CB 0.001 31.820 31.823 -0.008 0.000 1.277 231 V HN 0.275 nan 8.190 nan 0.000 0.502 232 S N 1.038 116.764 115.700 0.044 0.000 2.503 232 S HA 0.152 4.623 4.470 0.001 0.000 0.217 232 S C 1.559 176.181 174.600 0.036 0.000 0.999 232 S CA 0.457 58.672 58.200 0.025 0.000 0.914 232 S CB 0.017 63.214 63.200 -0.004 0.000 0.782 232 S HN 0.791 nan 8.310 nan 0.000 0.520 233 K N 1.440 121.878 120.400 0.063 0.000 2.353 233 K HA 0.376 4.696 4.320 0.001 0.000 0.195 233 K C 0.493 177.161 176.600 0.114 0.000 1.031 233 K CA -0.031 56.298 56.287 0.070 0.000 1.079 233 K CB 0.320 32.847 32.500 0.047 0.000 0.857 233 K HN 0.193 nan 8.250 nan 0.000 0.535 234 A N 1.894 124.802 122.820 0.146 0.000 2.546 234 A HA 0.250 4.571 4.320 0.001 0.000 0.243 234 A C 0.204 177.864 177.584 0.126 0.000 1.063 234 A CA -0.030 52.106 52.037 0.165 0.000 0.757 234 A CB 0.122 19.281 19.000 0.265 0.000 0.991 234 A HN 0.009 nan 8.150 nan 0.000 0.503 235 V N 2.167 122.064 119.914 -0.029 0.000 2.919 235 V HA 0.427 4.548 4.120 0.001 0.000 0.316 235 V C 0.274 176.041 176.094 -0.546 0.000 1.077 235 V CA -0.819 61.386 62.300 -0.157 0.000 0.977 235 V CB 1.779 33.548 31.823 -0.090 0.000 1.039 235 V HN 0.983 nan 8.190 nan 0.000 0.441 236 E N 1.879 121.721 120.200 -0.597 0.000 2.174 236 E HA 0.498 4.848 4.350 0.001 0.000 0.282 236 E C -1.084 175.324 176.600 -0.320 0.000 0.992 236 E CA -0.506 55.424 56.400 -0.784 0.000 0.803 236 E CB 1.057 30.461 29.700 -0.494 0.000 1.090 236 E HN 0.530 nan 8.360 nan 0.000 0.396 237 L N 3.142 124.231 121.223 -0.224 0.000 2.466 237 L HA 0.247 4.588 4.340 0.001 0.000 0.257 237 L C 0.713 177.550 176.870 -0.054 0.000 1.189 237 L CA -0.368 54.424 54.840 -0.079 0.000 0.813 237 L CB 0.542 42.616 42.059 0.024 0.000 1.118 237 L HN 0.555 nan 8.230 nan 0.000 0.471 238 E N 0.479 120.643 120.200 -0.059 0.000 2.318 238 E HA 0.436 4.787 4.350 0.001 0.000 0.265 238 E C -0.385 176.139 176.600 -0.126 0.000 1.069 238 E CA -0.765 55.596 56.400 -0.066 0.000 0.893 238 E CB 1.277 30.942 29.700 -0.057 0.000 1.076 238 E HN 0.655 nan 8.360 nan 0.000 0.414 239 A N 2.859 125.586 122.820 -0.154 0.000 2.406 239 A HA 0.241 4.561 4.320 0.001 0.000 0.243 239 A C -2.104 175.222 177.584 -0.429 0.000 1.082 239 A CA -0.934 50.867 52.037 -0.395 0.000 0.786 239 A CB -0.485 18.365 19.000 -0.250 0.000 1.029 239 A HN 0.331 nan 8.150 nan 0.000 0.495 240 P HA 0.165 nan 4.420 nan 0.000 0.269 240 P C -0.790 176.386 177.300 -0.206 0.000 1.209 240 P CA -0.007 62.872 63.100 -0.368 0.000 0.776 240 P CB 0.458 31.917 31.700 -0.402 0.000 0.876 241 D N 3.623 123.972 120.400 -0.085 0.000 2.348 241 D HA 0.099 4.740 4.640 0.001 0.000 0.253 241 D C -1.584 174.707 176.300 -0.015 0.000 1.161 241 D CA -1.979 52.001 54.000 -0.033 0.000 0.876 241 D CB 0.450 41.252 40.800 0.002 0.000 1.160 241 D HN 0.099 nan 8.370 nan 0.000 0.459 242 P HA -0.275 nan 4.420 nan 0.000 0.217 242 P C 1.038 178.352 177.300 0.023 0.000 1.158 242 P CA 2.415 65.531 63.100 0.027 0.000 0.887 242 P CB 0.042 31.766 31.700 0.038 0.000 0.792 243 A N -0.961 121.864 122.820 0.008 0.000 1.927 243 A HA -0.227 4.093 4.320 0.001 0.000 0.220 243 A C 2.251 179.828 177.584 -0.011 0.000 1.185 243 A CA 2.440 54.474 52.037 -0.005 0.000 0.639 243 A CB -1.761 17.226 19.000 -0.023 0.000 0.820 243 A HN 0.120 nan 8.150 nan 0.000 0.451 244 V N 0.030 119.940 119.914 -0.007 0.000 2.719 244 V HA -0.137 3.984 4.120 0.001 0.000 0.252 244 V C 2.285 178.391 176.094 0.020 0.000 1.065 244 V CA 1.150 63.452 62.300 0.003 0.000 1.086 244 V CB -0.613 31.237 31.823 0.045 0.000 0.700 244 V HN 0.486 nan 8.190 nan 0.000 0.467 245 I N 0.239 120.824 120.570 0.026 0.000 2.286 245 I HA -0.102 4.069 4.170 0.001 0.000 0.245 245 I C 2.520 178.667 176.117 0.049 0.000 1.104 245 I CA 1.342 62.669 61.300 0.045 0.000 1.397 245 I CB -1.112 36.927 38.000 0.066 0.000 1.072 245 I HN 0.319 nan 8.210 nan 0.000 0.417 246 K N 1.628 122.055 120.400 0.045 0.000 2.020 246 K HA -0.232 4.088 4.320 0.001 0.000 0.212 246 K C 2.271 178.885 176.600 0.024 0.000 1.050 246 K CA 1.641 57.951 56.287 0.039 0.000 0.929 246 K CB -0.795 31.723 32.500 0.030 0.000 0.714 246 K HN 0.131 nan 8.250 nan 0.000 0.443 247 L N 1.575 122.806 121.223 0.012 0.000 1.944 247 L HA -0.214 4.126 4.340 0.001 0.000 0.218 247 L C 2.556 179.433 176.870 0.011 0.000 1.075 247 L CA 1.838 56.680 54.840 0.003 0.000 0.767 247 L CB -0.527 41.525 42.059 -0.011 0.000 0.890 247 L HN 0.249 nan 8.230 nan 0.000 0.434 248 I N -0.994 119.588 120.570 0.020 0.000 2.145 248 I HA -0.412 3.758 4.170 0.001 0.000 0.244 248 I C 2.688 178.822 176.117 0.029 0.000 1.075 248 I CA 1.683 63.000 61.300 0.027 0.000 1.332 248 I CB -0.416 37.606 38.000 0.037 0.000 1.033 248 I HN 0.328 nan 8.210 nan 0.000 0.410 249 R N 0.615 121.135 120.500 0.034 0.000 2.062 249 R HA -0.138 4.202 4.340 0.001 0.000 0.231 249 R C 1.891 178.202 176.300 0.018 0.000 1.136 249 R CA 1.455 57.575 56.100 0.032 0.000 0.948 249 R CB -0.283 30.044 30.300 0.045 0.000 0.845 249 R HN 0.438 nan 8.270 nan 0.000 0.430 250 E N -0.454 119.754 120.200 0.015 0.000 2.489 250 E HA -0.059 4.291 4.350 0.001 0.000 0.193 250 E C 0.667 177.266 176.600 -0.002 0.000 1.057 250 E CA 0.482 56.885 56.400 0.005 0.000 0.866 250 E CB 0.526 30.230 29.700 0.006 0.000 0.916 250 E HN 0.322 nan 8.360 nan 0.000 0.500 251 E N -0.977 119.221 120.200 -0.002 0.000 3.001 251 E HA 0.094 4.445 4.350 0.001 0.000 0.211 251 E C 1.302 177.894 176.600 -0.013 0.000 1.026 251 E CA -0.060 56.334 56.400 -0.010 0.000 1.614 251 E CB 0.277 29.971 29.700 -0.010 0.000 1.672 251 E HN -0.023 nan 8.360 nan 0.000 0.869 252 I N 1.150 121.718 120.570 -0.004 0.000 2.353 252 I HA -0.050 4.121 4.170 0.001 0.000 0.248 252 I C 0.523 176.642 176.117 0.005 0.000 1.119 252 I CA 1.206 62.505 61.300 -0.002 0.000 1.417 252 I CB 0.348 38.353 38.000 0.009 0.000 1.078 252 I HN 0.010 nan 8.210 nan 0.000 0.421 253 D N -1.310 119.097 120.400 0.013 0.000 3.220 253 D HA 0.184 4.824 4.640 0.001 0.000 0.309 253 D C -2.041 174.260 176.300 0.002 0.000 1.276 253 D CA -1.151 52.858 54.000 0.015 0.000 0.736 253 D CB 0.433 41.270 40.800 0.061 0.000 1.304 253 D HN -0.081 nan 8.370 nan 0.000 0.582 254 P HA 0.073 nan 4.420 nan 0.000 0.225 254 P C 1.390 178.677 177.300 -0.022 0.000 1.148 254 P CA 0.713 63.806 63.100 -0.012 0.000 0.779 254 P CB 0.372 32.063 31.700 -0.016 0.000 0.780 255 G N -0.805 107.973 108.800 -0.036 0.000 2.920 255 G HA2 -0.114 3.846 3.960 0.001 0.000 0.208 255 G HA3 -0.114 3.846 3.960 0.001 0.000 0.208 255 G C 0.367 175.230 174.900 -0.062 0.000 1.159 255 G CA -0.071 44.997 45.100 -0.053 0.000 0.784 255 G HN 0.218 nan 8.290 nan 0.000 0.535 256 Q N -1.237 118.536 119.800 -0.044 0.000 2.457 256 Q HA -0.296 4.045 4.340 0.001 0.000 0.283 256 Q C 1.744 177.685 176.000 -0.099 0.000 1.234 256 Q CA 0.092 55.872 55.803 -0.038 0.000 0.877 256 Q CB -1.773 26.952 28.738 -0.021 0.000 1.250 256 Q HN 0.559 nan 8.270 nan 0.000 0.481 257 A N -0.476 122.233 122.820 -0.184 0.000 1.908 257 A HA -0.096 4.225 4.320 0.001 0.000 0.218 257 A C 1.209 178.450 177.584 -0.572 0.000 1.181 257 A CA 1.905 53.681 52.037 -0.436 0.000 0.627 257 A CB -0.120 18.512 19.000 -0.615 0.000 0.818 257 A HN 0.441 nan 8.150 nan 0.000 0.445 258 F N -1.514 118.427 119.950 -0.015 0.000 2.463 258 F HA 0.356 4.884 4.527 0.001 0.000 0.271 258 F C 0.516 176.318 175.800 0.002 0.000 0.888 258 F CA -0.639 57.357 58.000 -0.006 0.000 1.149 258 F CB 0.094 39.087 39.000 -0.012 0.000 1.071 258 F HN -0.158 nan 8.300 nan 0.000 0.802 259 I N 3.948 124.638 120.570 0.200 0.000 2.278 259 I HA 0.069 4.240 4.170 0.001 0.000 0.300 259 I C -0.249 175.911 176.117 0.071 0.000 1.174 259 I CA 0.011 61.381 61.300 0.117 0.000 1.347 259 I CB -0.933 37.125 38.000 0.096 0.000 1.473 259 I HN 0.244 nan 8.210 nan 0.000 0.595 260 Q N 5.454 125.290 119.800 0.061 0.000 2.348 260 Q HA 0.212 4.552 4.340 0.001 0.000 0.251 260 Q C 0.263 176.288 176.000 0.041 0.000 1.113 260 Q CA -0.285 55.539 55.803 0.035 0.000 0.902 260 Q CB 1.320 30.075 28.738 0.029 0.000 1.333 260 Q HN 0.541 nan 8.270 nan 0.000 0.457 261 V N 1.388 121.325 119.914 0.039 0.000 2.881 261 V HA 0.345 4.466 4.120 0.001 0.000 0.303 261 V C -2.032 174.087 176.094 0.042 0.000 1.070 261 V CA -1.312 61.017 62.300 0.048 0.000 1.074 261 V CB 0.043 31.898 31.823 0.054 0.000 1.012 261 V HN 0.519 nan 8.190 nan 0.000 0.482 262 P HA 0.000 nan 4.420 nan 0.000 0.216 262 P CA 0.000 63.129 63.100 0.048 0.000 0.800 262 P CB 0.000 31.742 31.700 0.071 0.000 0.726