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 2nv2_1_C DATA FIRST_RESID 2 DATA SEQUENCE AQTGTERVKR GMAEMQKGGV IMDVINAEQA KIAEEAGAVA VMALERVPAD DATA SEQUENCE IRAAGGVARM ADPTIVEEVM NAVSIPVMAK ARIGHIVEAR VLEAMGVDYI DATA SEQUENCE DESEVLTPAD EEFHLNKNEY TVPFVCGCRD LGEATRRIAE GASMLRTKGE DATA SEQUENCE PGTGNIVEAV RHMRKVNAQV RKVVAMSEDE LMTEAKNLGA PYELLLQIKK DATA SEQUENCE DGKLPVVNFA AGGVATPADA ALMMQLGADG VFVGSGIFKS DNPAKFAKAI DATA SEQUENCE VEATTHFTDY KLIAELSKE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.004 0.000 1.274 2 A CA 0.000 52.040 52.037 0.004 0.000 0.836 2 A CB 0.000 19.003 19.000 0.004 0.000 0.831 3 Q N 0.707 120.511 119.800 0.005 0.000 2.356 3 Q HA 0.667 5.007 4.340 0.000 0.000 0.270 3 Q C -0.239 175.765 176.000 0.007 0.000 1.058 3 Q CA -0.726 55.080 55.803 0.006 0.000 0.802 3 Q CB 2.233 30.975 28.738 0.006 0.000 1.303 3 Q HN 0.882 nan 8.270 nan 0.000 0.444 4 T N -1.996 112.562 114.554 0.006 0.000 2.927 4 T HA 0.606 4.956 4.350 0.000 0.000 0.281 4 T C 0.999 175.704 174.700 0.009 0.000 0.998 4 T CA 0.009 62.113 62.100 0.006 0.000 1.019 4 T CB 1.305 70.175 68.868 0.004 0.000 1.061 4 T HN 1.045 nan 8.240 nan 0.000 0.518 5 G N 1.184 109.990 108.800 0.009 0.000 2.153 5 G HA2 -0.252 3.708 3.960 0.000 0.000 0.252 5 G HA3 -0.252 3.708 3.960 0.000 0.000 0.252 5 G C 0.252 175.165 174.900 0.021 0.000 0.994 5 G CA 0.418 45.528 45.100 0.016 0.000 0.698 5 G HN 1.531 nan 8.290 nan 0.000 0.521 6 T N -2.550 112.014 114.554 0.017 0.000 2.860 6 T HA 0.501 4.851 4.350 0.000 0.000 0.299 6 T C 1.232 175.947 174.700 0.024 0.000 1.045 6 T CA 0.594 62.706 62.100 0.020 0.000 1.071 6 T CB 1.845 70.723 68.868 0.017 0.000 0.985 6 T HN 0.362 nan 8.240 nan 0.000 0.537 7 E N 0.840 121.056 120.200 0.027 0.000 2.070 7 E HA -0.270 4.080 4.350 0.000 0.000 0.197 7 E C 2.264 178.885 176.600 0.035 0.000 1.004 7 E CA 1.163 57.582 56.400 0.032 0.000 0.805 7 E CB -0.097 29.621 29.700 0.029 0.000 0.744 7 E HN 0.727 nan 8.360 nan 0.000 0.451 8 R N 0.269 120.787 120.500 0.030 0.000 2.096 8 R HA -0.120 4.220 4.340 0.000 0.000 0.235 8 R C 2.256 178.576 176.300 0.035 0.000 1.127 8 R CA 1.369 57.488 56.100 0.032 0.000 0.968 8 R CB -0.158 30.157 30.300 0.025 0.000 0.861 8 R HN 0.145 nan 8.270 nan 0.000 0.440 9 V N 1.433 121.364 119.914 0.028 0.000 2.358 9 V HA -0.223 3.897 4.120 0.000 0.000 0.246 9 V C 2.258 178.371 176.094 0.031 0.000 1.047 9 V CA 1.915 64.231 62.300 0.027 0.000 1.035 9 V CB -0.358 31.475 31.823 0.017 0.000 0.658 9 V HN 0.370 nan 8.190 nan 0.000 0.452 10 K N -0.242 120.172 120.400 0.023 0.000 2.002 10 K HA -0.147 4.173 4.320 0.000 0.000 0.209 10 K C 2.372 179.020 176.600 0.081 0.000 1.048 10 K CA 1.558 57.849 56.287 0.007 0.000 0.930 10 K CB -0.242 32.260 32.500 0.004 0.000 0.714 10 K HN 0.361 nan 8.250 nan 0.000 0.438 11 R N -0.124 120.430 120.500 0.090 0.000 2.115 11 R HA -0.050 4.290 4.340 0.000 0.000 0.226 11 R C 2.463 178.826 176.300 0.106 0.000 1.100 11 R CA 1.072 57.242 56.100 0.116 0.000 0.980 11 R CB -0.392 29.956 30.300 0.081 0.000 0.875 11 R HN 0.313 nan 8.270 nan 0.000 0.445 12 G N 1.350 110.198 108.800 0.080 0.000 2.442 12 G HA2 -0.325 3.635 3.960 0.000 0.000 0.219 12 G HA3 -0.325 3.635 3.960 0.000 0.000 0.219 12 G C 1.378 176.325 174.900 0.079 0.000 1.141 12 G CA 0.899 46.039 45.100 0.066 0.000 0.763 12 G HN 0.201 nan 8.290 nan 0.000 0.554 13 M N 1.663 121.332 119.600 0.115 0.000 2.117 13 M HA 0.219 4.699 4.480 0.000 0.000 0.262 13 M C 2.626 178.993 176.300 0.112 0.000 1.065 13 M CA 1.721 57.107 55.300 0.144 0.000 1.114 13 M CB -0.524 32.208 32.600 0.221 0.000 1.361 13 M HN 0.188 nan 8.290 nan 0.000 0.408 14 A N -0.157 122.737 122.820 0.124 0.000 1.933 14 A HA -0.131 4.189 4.320 0.000 0.000 0.218 14 A C 1.996 179.572 177.584 -0.014 0.000 1.175 14 A CA 1.753 53.745 52.037 -0.076 0.000 0.628 14 A CB -0.821 18.136 19.000 -0.073 0.000 0.814 14 A HN 0.607 nan 8.150 nan 0.000 0.444 15 E N -0.301 119.925 120.200 0.043 0.000 2.153 15 E HA -0.142 4.208 4.350 0.000 0.000 0.194 15 E C 1.695 178.325 176.600 0.049 0.000 0.988 15 E CA 0.949 57.381 56.400 0.053 0.000 0.811 15 E CB -0.336 29.395 29.700 0.050 0.000 0.746 15 E HN 0.550 nan 8.360 nan 0.000 0.466 16 M N 0.332 119.956 119.600 0.040 0.000 2.619 16 M HA -0.013 4.468 4.480 0.000 0.000 0.251 16 M C 1.443 177.762 176.300 0.033 0.000 1.106 16 M CA 0.774 56.095 55.300 0.034 0.000 1.086 16 M CB -0.138 32.481 32.600 0.033 0.000 1.465 16 M HN -0.009 nan 8.290 nan 0.000 0.506 17 Q N 0.435 120.257 119.800 0.036 0.000 2.408 17 Q HA 0.136 4.476 4.340 0.000 0.000 0.205 17 Q C 0.253 176.382 176.000 0.216 0.000 0.919 17 Q CA 0.207 56.054 55.803 0.073 0.000 0.932 17 Q CB 0.427 29.120 28.738 -0.075 0.000 1.058 17 Q HN 0.487 nan 8.270 nan 0.000 0.517 18 K N 0.299 120.798 120.400 0.165 0.000 2.485 18 K HA 0.110 4.430 4.320 0.000 0.000 0.277 18 K C 0.857 177.450 176.600 -0.012 0.000 0.990 18 K CA 0.854 57.208 56.287 0.112 0.000 0.994 18 K CB 0.233 32.777 32.500 0.073 0.000 0.906 18 K HN 0.320 nan 8.250 nan 0.000 0.488 19 G N 1.255 109.971 108.800 -0.140 0.000 2.162 19 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 19 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 19 G C 0.357 175.170 174.900 -0.144 0.000 0.976 19 G CA 0.139 45.154 45.100 -0.141 0.000 0.655 19 G HN 0.876 nan 8.290 nan 0.000 0.533 20 G N -1.709 106.997 108.800 -0.157 0.000 2.597 20 G HA2 0.734 4.695 3.960 0.000 0.000 0.317 20 G HA3 0.734 4.695 3.960 0.000 0.000 0.317 20 G C -0.670 174.138 174.900 -0.154 0.000 1.230 20 G CA -0.161 44.877 45.100 -0.104 0.000 0.996 20 G HN 0.907 nan 8.290 nan 0.000 0.490 21 V N 0.670 120.536 119.914 -0.080 0.000 2.417 21 V HA 0.406 4.526 4.120 0.000 0.000 0.291 21 V C -0.222 175.848 176.094 -0.041 0.000 1.024 21 V CA -0.452 61.808 62.300 -0.067 0.000 0.861 21 V CB 1.223 33.025 31.823 -0.036 0.000 0.985 21 V HN 0.511 nan 8.190 nan 0.000 0.436 22 I N 5.619 126.137 120.570 -0.088 0.000 2.336 22 I HA 0.474 4.644 4.170 0.000 0.000 0.292 22 I C -0.119 176.031 176.117 0.056 0.000 0.991 22 I CA -0.178 61.069 61.300 -0.088 0.000 1.227 22 I CB 1.449 39.231 38.000 -0.363 0.000 1.366 22 I HN 0.429 nan 8.210 nan 0.000 0.466 23 M N 4.875 124.532 119.600 0.095 0.000 2.227 23 M HA 0.318 4.798 4.480 0.000 0.000 0.335 23 M C -1.038 175.367 176.300 0.175 0.000 1.053 23 M CA -0.864 54.521 55.300 0.142 0.000 0.973 23 M CB 1.492 34.179 32.600 0.145 0.000 1.623 23 M HN 0.379 nan 8.290 nan 0.000 0.434 24 D N 3.055 123.566 120.400 0.185 0.000 2.417 24 D HA 0.296 4.936 4.640 0.000 0.000 0.250 24 D C -0.511 175.895 176.300 0.177 0.000 1.166 24 D CA 0.270 54.364 54.000 0.157 0.000 0.881 24 D CB 0.807 41.686 40.800 0.131 0.000 1.164 24 D HN 0.385 nan 8.370 nan 0.000 0.467 25 V N 0.398 120.362 119.914 0.083 0.000 2.876 25 V HA 0.499 4.619 4.120 0.000 0.000 0.312 25 V C 0.647 176.700 176.094 -0.068 0.000 1.085 25 V CA -0.856 61.427 62.300 -0.029 0.000 0.945 25 V CB 1.849 33.641 31.823 -0.052 0.000 1.017 25 V HN 0.546 nan 8.190 nan 0.000 0.428 26 I N -0.064 120.422 120.570 -0.141 0.000 4.057 26 I HA 0.525 4.695 4.170 0.000 0.000 0.334 26 I C 0.282 176.337 176.117 -0.103 0.000 1.308 26 I CA 0.241 61.482 61.300 -0.099 0.000 1.125 26 I CB 0.061 38.009 38.000 -0.086 0.000 1.034 26 I HN 0.889 nan 8.210 nan 0.000 0.401 27 N N 0.206 118.823 118.700 -0.138 0.000 3.020 27 N HA 0.439 5.179 4.740 0.000 0.000 0.248 27 N C 0.341 175.785 175.510 -0.109 0.000 1.480 27 N CA -0.177 52.808 53.050 -0.108 0.000 0.874 27 N CB 1.022 39.445 38.487 -0.106 0.000 1.433 27 N HN -0.127 nan 8.380 nan 0.000 0.530 28 A N -0.276 122.499 122.820 -0.074 0.000 1.940 28 A HA -0.158 4.162 4.320 0.000 0.000 0.219 28 A C 1.581 179.127 177.584 -0.063 0.000 1.176 28 A CA 1.527 53.531 52.037 -0.055 0.000 0.631 28 A CB -0.765 18.214 19.000 -0.036 0.000 0.814 28 A HN 0.684 nan 8.150 nan 0.000 0.446 29 E N 0.026 120.176 120.200 -0.082 0.000 2.072 29 E HA -0.185 4.166 4.350 0.000 0.000 0.191 29 E C 2.223 178.758 176.600 -0.108 0.000 0.985 29 E CA 1.330 57.685 56.400 -0.074 0.000 0.801 29 E CB -0.472 29.188 29.700 -0.066 0.000 0.750 29 E HN 0.785 nan 8.360 nan 0.000 0.452 30 Q N 0.202 119.849 119.800 -0.255 0.000 2.084 30 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 30 Q C 2.205 178.122 176.000 -0.139 0.000 0.978 30 Q CA 1.368 56.876 55.803 -0.491 0.000 0.844 30 Q CB -0.217 27.906 28.738 -1.024 0.000 0.898 30 Q HN 0.223 nan 8.270 nan 0.000 0.426 31 A N 1.640 124.405 122.820 -0.091 0.000 1.917 31 A HA -0.266 4.054 4.320 0.000 0.000 0.219 31 A C 1.963 179.570 177.584 0.038 0.000 1.182 31 A CA 1.824 53.862 52.037 0.001 0.000 0.633 31 A CB -0.384 18.608 19.000 -0.013 0.000 0.819 31 A HN 0.202 nan 8.150 nan 0.000 0.448 32 K N -0.674 119.738 120.400 0.021 0.000 2.057 32 K HA -0.040 4.281 4.320 0.000 0.000 0.207 32 K C 1.811 178.453 176.600 0.070 0.000 1.049 32 K CA 1.516 57.825 56.287 0.036 0.000 0.931 32 K CB -0.353 32.159 32.500 0.021 0.000 0.714 32 K HN 0.535 nan 8.250 nan 0.000 0.440 33 I N 0.963 121.598 120.570 0.107 0.000 2.163 33 I HA -0.324 3.846 4.170 0.000 0.000 0.243 33 I C 2.460 178.679 176.117 0.171 0.000 1.085 33 I CA 1.238 62.638 61.300 0.167 0.000 1.347 33 I CB -0.377 37.806 38.000 0.303 0.000 1.044 33 I HN 0.181 nan 8.210 nan 0.000 0.408 34 A N 0.241 123.192 122.820 0.219 0.000 1.873 34 A HA -0.323 3.997 4.320 0.000 0.000 0.218 34 A C 2.321 179.962 177.584 0.094 0.000 1.193 34 A CA 2.299 54.438 52.037 0.170 0.000 0.629 34 A CB -0.819 18.295 19.000 0.190 0.000 0.826 34 A HN 0.525 nan 8.150 nan 0.000 0.447 35 E N -0.558 119.688 120.200 0.077 0.000 2.051 35 E HA -0.260 4.090 4.350 0.000 0.000 0.192 35 E C 2.073 178.700 176.600 0.045 0.000 0.991 35 E CA 1.390 57.820 56.400 0.051 0.000 0.799 35 E CB -0.200 29.524 29.700 0.040 0.000 0.748 35 E HN 0.748 nan 8.360 nan 0.000 0.449 36 E N -0.328 119.903 120.200 0.051 0.000 2.153 36 E HA -0.189 4.161 4.350 0.000 0.000 0.194 36 E C 1.713 178.338 176.600 0.042 0.000 0.988 36 E CA 0.945 57.372 56.400 0.044 0.000 0.811 36 E CB -0.109 29.620 29.700 0.048 0.000 0.746 36 E HN 0.337 nan 8.360 nan 0.000 0.466 37 A N -0.168 122.683 122.820 0.051 0.000 2.167 37 A HA 0.160 4.480 4.320 0.000 0.000 0.214 37 A C 1.718 179.320 177.584 0.030 0.000 1.151 37 A CA 1.112 53.173 52.037 0.041 0.000 0.735 37 A CB -0.224 18.803 19.000 0.045 0.000 0.802 37 A HN 0.485 nan 8.150 nan 0.000 0.467 38 G N -2.337 106.480 108.800 0.029 0.000 2.154 38 G HA2 0.186 4.146 3.960 0.000 0.000 0.186 38 G HA3 0.186 4.146 3.960 0.000 0.000 0.186 38 G C 0.382 175.290 174.900 0.014 0.000 1.000 38 G CA 0.105 45.215 45.100 0.017 0.000 0.664 38 G HN 1.510 nan 8.290 nan 0.000 0.513 39 A N 0.054 122.889 122.820 0.024 0.000 2.520 39 A HA 0.560 4.880 4.320 0.000 0.000 0.235 39 A C 1.872 179.464 177.584 0.012 0.000 1.065 39 A CA 0.947 52.996 52.037 0.020 0.000 0.764 39 A CB 0.520 19.544 19.000 0.041 0.000 1.002 39 A HN 1.638 nan 8.150 nan 0.000 0.502 40 V N -0.900 119.015 119.914 0.002 0.000 3.235 40 V HA 0.517 4.637 4.120 0.000 0.000 0.259 40 V C 0.781 176.871 176.094 -0.007 0.000 1.133 40 V CA 1.122 63.422 62.300 -0.000 0.000 1.128 40 V CB -1.474 30.351 31.823 0.004 0.000 0.757 40 V HN 1.802 nan 8.190 nan 0.000 0.469 41 A N -0.013 122.801 122.820 -0.011 0.000 2.610 41 A HA 0.785 5.105 4.320 0.000 0.000 0.291 41 A C -0.879 176.718 177.584 0.021 0.000 1.086 41 A CA 0.019 52.053 52.037 -0.006 0.000 0.677 41 A CB 1.773 20.746 19.000 -0.045 0.000 1.278 41 A HN 1.291 nan 8.150 nan 0.000 0.414 42 V N -1.480 118.457 119.914 0.039 0.000 2.715 42 V HA 0.883 5.003 4.120 0.000 0.000 0.310 42 V C -0.329 175.808 176.094 0.073 0.000 1.054 42 V CA -0.761 61.577 62.300 0.064 0.000 0.928 42 V CB 1.605 33.463 31.823 0.059 0.000 1.007 42 V HN 1.179 nan 8.190 nan 0.000 0.437 43 M N 4.675 124.335 119.600 0.101 0.000 2.055 43 M HA 0.769 5.250 4.480 0.000 0.000 0.347 43 M C 0.059 176.395 176.300 0.061 0.000 1.123 43 M CA -0.558 54.803 55.300 0.102 0.000 1.035 43 M CB 0.261 32.955 32.600 0.157 0.000 1.484 43 M HN 1.139 nan 8.290 nan 0.000 0.428 44 A N 6.664 129.505 122.820 0.034 0.000 2.451 44 A HA 0.602 4.922 4.320 0.000 0.000 0.266 44 A C -0.890 176.697 177.584 0.004 0.000 1.119 44 A CA -0.273 51.771 52.037 0.010 0.000 0.786 44 A CB -0.269 18.731 19.000 -0.001 0.000 1.061 44 A HN 0.911 nan 8.150 nan 0.000 0.503 45 L N 1.959 123.181 121.223 -0.002 0.000 2.342 45 L HA 0.395 4.735 4.340 0.000 0.000 0.271 45 L C 1.238 178.097 176.870 -0.018 0.000 1.008 45 L CA -0.472 54.364 54.840 -0.007 0.000 0.818 45 L CB 1.915 43.975 42.059 0.001 0.000 1.296 45 L HN 1.013 nan 8.230 nan 0.000 0.427 46 E N 2.201 122.390 120.200 -0.018 0.000 2.014 46 E HA 0.034 4.384 4.350 0.000 0.000 0.190 46 E C 0.062 176.650 176.600 -0.020 0.000 0.980 46 E CA 0.766 57.153 56.400 -0.021 0.000 0.807 46 E CB 0.473 30.161 29.700 -0.020 0.000 0.770 46 E HN 0.577 nan 8.360 nan 0.000 0.451 47 R N -0.519 119.972 120.500 -0.015 0.000 2.905 47 R HA 0.496 4.836 4.340 0.000 0.000 0.260 47 R C -0.935 175.362 176.300 -0.006 0.000 1.086 47 R CA -0.957 55.136 56.100 -0.012 0.000 0.978 47 R CB 1.313 31.607 30.300 -0.010 0.000 1.215 47 R HN -0.116 nan 8.270 nan 0.000 0.480 48 V N 2.396 122.309 119.914 -0.001 0.000 2.446 48 V HA 0.064 4.184 4.120 0.000 0.000 0.276 48 V C -1.579 174.516 176.094 0.001 0.000 1.030 48 V CA -1.127 61.175 62.300 0.004 0.000 1.033 48 V CB 0.803 32.632 31.823 0.010 0.000 0.993 48 V HN 0.665 nan 8.190 nan 0.000 0.477 49 P HA -0.182 nan 4.420 nan 0.000 0.216 49 P C 1.612 178.912 177.300 -0.001 0.000 1.150 49 P CA 1.725 64.823 63.100 -0.003 0.000 0.843 49 P CB 0.226 31.922 31.700 -0.006 0.000 0.787 50 A N -0.058 122.763 122.820 0.001 0.000 1.940 50 A HA -0.242 4.078 4.320 0.000 0.000 0.219 50 A C 1.933 179.519 177.584 0.002 0.000 1.176 50 A CA 2.194 54.233 52.037 0.002 0.000 0.631 50 A CB -1.304 17.699 19.000 0.005 0.000 0.814 50 A HN 0.122 nan 8.150 nan 0.000 0.446 51 D N -0.072 120.329 120.400 0.002 0.000 2.123 51 D HA -0.056 4.584 4.640 0.000 0.000 0.200 51 D C 1.907 178.207 176.300 0.000 0.000 0.976 51 D CA 1.049 55.050 54.000 0.002 0.000 0.831 51 D CB -0.380 40.421 40.800 0.002 0.000 0.974 51 D HN 0.530 nan 8.370 nan 0.000 0.469 52 I N 0.824 121.393 120.570 -0.001 0.000 2.127 52 I HA -0.261 3.909 4.170 0.000 0.000 0.241 52 I C 2.476 178.593 176.117 -0.001 0.000 1.075 52 I CA 1.248 62.547 61.300 -0.002 0.000 1.334 52 I CB -0.167 37.831 38.000 -0.003 0.000 1.040 52 I HN -0.089 nan 8.210 nan 0.000 0.405 53 R N 0.772 121.272 120.500 -0.001 0.000 2.073 53 R HA 0.014 4.355 4.340 0.000 0.000 0.229 53 R C 2.316 178.617 176.300 0.001 0.000 1.120 53 R CA 1.177 57.277 56.100 -0.000 0.000 0.967 53 R CB -0.428 29.871 30.300 -0.001 0.000 0.862 53 R HN 0.314 nan 8.270 nan 0.000 0.436 54 A N 0.998 123.819 122.820 0.001 0.000 2.259 54 A HA -0.006 4.314 4.320 0.000 0.000 0.212 54 A C 2.040 179.625 177.584 0.001 0.000 1.178 54 A CA 1.405 53.443 52.037 0.002 0.000 0.734 54 A CB -0.349 18.653 19.000 0.003 0.000 0.774 54 A HN 0.403 nan 8.150 nan 0.000 0.481 55 A N -1.780 121.041 122.820 0.001 0.000 1.862 55 A HA 0.444 4.764 4.320 0.000 0.000 0.211 55 A C 1.871 179.456 177.584 0.001 0.000 1.220 55 A CA 1.704 53.741 52.037 0.001 0.000 0.616 55 A CB -0.358 18.642 19.000 0.000 0.000 0.878 55 A HN 1.465 nan 8.150 nan 0.000 0.453 56 G N -2.809 105.991 108.800 0.001 0.000 3.509 56 G HA2 0.239 4.199 3.960 0.000 0.000 0.220 56 G HA3 0.239 4.199 3.960 0.000 0.000 0.220 56 G C 0.696 175.596 174.900 0.001 0.000 0.951 56 G CA 0.322 45.422 45.100 0.001 0.000 0.844 56 G HN 1.109 nan 8.290 nan 0.000 0.568 57 G N -0.099 108.701 108.800 0.000 0.000 2.621 57 G HA2 0.517 4.477 3.960 0.000 0.000 0.271 57 G HA3 0.517 4.477 3.960 0.000 0.000 0.271 57 G C -0.010 174.890 174.900 0.001 0.000 1.236 57 G CA 0.094 45.194 45.100 0.001 0.000 0.958 57 G HN 0.775 nan 8.290 nan 0.000 0.512 58 V N 0.711 120.627 119.914 0.003 0.000 2.406 58 V HA 0.500 4.620 4.120 0.000 0.000 0.272 58 V C 0.768 176.862 176.094 0.001 0.000 1.043 58 V CA -0.533 61.769 62.300 0.005 0.000 0.915 58 V CB 0.748 32.578 31.823 0.010 0.000 0.988 58 V HN 0.921 nan 8.190 nan 0.000 0.466 59 A N 7.019 129.839 122.820 -0.000 0.000 2.269 59 A HA 0.725 5.045 4.320 0.000 0.000 0.302 59 A C 0.255 177.834 177.584 -0.007 0.000 1.266 59 A CA -0.473 51.561 52.037 -0.005 0.000 0.894 59 A CB 0.298 19.294 19.000 -0.006 0.000 1.147 59 A HN 0.885 nan 8.150 nan 0.000 0.537 60 R N 1.678 122.168 120.500 -0.016 0.000 2.960 60 R HA 0.523 4.863 4.340 0.000 0.000 0.249 60 R C 0.084 176.356 176.300 -0.047 0.000 1.192 60 R CA -1.114 54.967 56.100 -0.032 0.000 1.035 60 R CB 1.127 31.406 30.300 -0.035 0.000 1.234 60 R HN 0.852 nan 8.270 nan 0.000 0.493 61 M N 1.491 121.042 119.600 -0.081 0.000 2.245 61 M HA 0.078 4.558 4.480 0.000 0.000 0.335 61 M C -0.274 175.994 176.300 -0.054 0.000 1.155 61 M CA 0.373 55.627 55.300 -0.077 0.000 1.055 61 M CB 0.606 33.135 32.600 -0.118 0.000 1.670 61 M HN 0.739 nan 8.290 nan 0.000 0.447 62 A N 3.793 126.588 122.820 -0.041 0.000 2.445 62 A HA 0.084 4.404 4.320 0.000 0.000 0.242 62 A C -0.188 177.377 177.584 -0.032 0.000 1.075 62 A CA -0.385 51.633 52.037 -0.031 0.000 0.777 62 A CB 0.077 19.062 19.000 -0.025 0.000 1.013 62 A HN 0.874 nan 8.150 nan 0.000 0.493 63 D N 2.013 122.397 120.400 -0.027 0.000 2.520 63 D HA 0.048 4.688 4.640 0.000 0.000 0.243 63 D C -1.516 174.770 176.300 -0.022 0.000 1.160 63 D CA -1.188 52.798 54.000 -0.023 0.000 0.877 63 D CB 0.754 41.542 40.800 -0.020 0.000 1.150 63 D HN 0.133 nan 8.370 nan 0.000 0.494 64 P HA -0.121 nan 4.420 nan 0.000 0.218 64 P C 1.223 178.513 177.300 -0.016 0.000 1.146 64 P CA 1.117 64.206 63.100 -0.019 0.000 0.813 64 P CB 0.191 31.881 31.700 -0.016 0.000 0.778 65 T N -0.531 114.014 114.554 -0.016 0.000 2.720 65 T HA -0.153 4.198 4.350 0.000 0.000 0.268 65 T C 1.706 176.396 174.700 -0.017 0.000 1.037 65 T CA 1.226 63.318 62.100 -0.015 0.000 1.144 65 T CB -0.849 68.011 68.868 -0.014 0.000 0.864 65 T HN 0.126 nan 8.240 nan 0.000 0.444 66 I N 0.681 121.239 120.570 -0.020 0.000 2.252 66 I HA -0.136 4.035 4.170 0.000 0.000 0.245 66 I C 2.458 178.562 176.117 -0.022 0.000 1.102 66 I CA 0.828 62.113 61.300 -0.024 0.000 1.385 66 I CB -0.450 37.534 38.000 -0.026 0.000 1.064 66 I HN 0.088 nan 8.210 nan 0.000 0.414 67 V N 0.597 120.500 119.914 -0.019 0.000 2.343 67 V HA -0.282 3.838 4.120 0.000 0.000 0.247 67 V C 2.368 178.453 176.094 -0.014 0.000 1.051 67 V CA 1.922 64.212 62.300 -0.016 0.000 1.036 67 V CB -0.641 31.172 31.823 -0.017 0.000 0.654 67 V HN 0.407 nan 8.190 nan 0.000 0.451 68 E N -0.156 120.036 120.200 -0.014 0.000 2.077 68 E HA -0.266 4.084 4.350 0.000 0.000 0.193 68 E C 2.308 178.901 176.600 -0.012 0.000 0.989 68 E CA 1.452 57.846 56.400 -0.011 0.000 0.800 68 E CB -0.135 29.559 29.700 -0.010 0.000 0.746 68 E HN 0.759 nan 8.360 nan 0.000 0.452 69 E N 0.444 120.635 120.200 -0.015 0.000 2.077 69 E HA -0.197 4.153 4.350 0.000 0.000 0.193 69 E C 2.031 178.621 176.600 -0.017 0.000 0.989 69 E CA 1.396 57.786 56.400 -0.017 0.000 0.800 69 E CB 0.051 29.738 29.700 -0.022 0.000 0.746 69 E HN 0.076 nan 8.360 nan 0.000 0.452 70 V N 1.378 121.281 119.914 -0.019 0.000 2.261 70 V HA -0.302 3.818 4.120 0.000 0.000 0.246 70 V C 2.595 178.684 176.094 -0.007 0.000 1.047 70 V CA 2.231 64.521 62.300 -0.016 0.000 1.015 70 V CB -0.502 31.312 31.823 -0.015 0.000 0.642 70 V HN 0.394 nan 8.190 nan 0.000 0.446 71 M N 0.180 119.777 119.600 -0.005 0.000 2.149 71 M HA -0.186 4.294 4.480 0.000 0.000 0.261 71 M C 1.925 178.224 176.300 -0.001 0.000 1.064 71 M CA 1.688 56.987 55.300 -0.001 0.000 1.102 71 M CB -0.667 31.932 32.600 -0.003 0.000 1.369 71 M HN 0.388 nan 8.290 nan 0.000 0.408 72 N N 0.440 119.138 118.700 -0.004 0.000 2.459 72 N HA 0.002 4.742 4.740 0.000 0.000 0.181 72 N C 1.456 176.965 175.510 -0.002 0.000 1.046 72 N CA 1.171 54.219 53.050 -0.003 0.000 0.904 72 N CB -0.102 38.382 38.487 -0.005 0.000 0.964 72 N HN 0.338 nan 8.380 nan 0.000 0.444 73 A N 0.279 123.096 122.820 -0.004 0.000 2.132 73 A HA 0.172 4.493 4.320 0.000 0.000 0.213 73 A C 0.969 178.555 177.584 0.004 0.000 1.154 73 A CA 0.266 52.302 52.037 -0.003 0.000 0.753 73 A CB 0.166 19.160 19.000 -0.009 0.000 0.826 73 A HN 0.084 nan 8.150 nan 0.000 0.469 74 V N -3.474 116.444 119.914 0.006 0.000 3.130 74 V HA 0.699 4.819 4.120 0.000 0.000 0.310 74 V C 0.418 176.519 176.094 0.011 0.000 1.158 74 V CA 0.108 62.415 62.300 0.011 0.000 1.029 74 V CB 1.593 33.426 31.823 0.016 0.000 1.057 74 V HN 0.430 nan 8.190 nan 0.000 0.436 75 S N 1.291 116.999 115.700 0.013 0.000 2.539 75 S HA 0.365 4.835 4.470 0.000 0.000 0.221 75 S C 0.534 175.143 174.600 0.014 0.000 0.987 75 S CA 0.141 58.349 58.200 0.012 0.000 0.929 75 S CB -0.746 62.461 63.200 0.012 0.000 0.832 75 S HN 1.016 nan 8.310 nan 0.000 0.492 76 I N -0.753 119.827 120.570 0.016 0.000 2.677 76 I HA 0.594 4.764 4.170 0.000 0.000 0.305 76 I C -2.729 173.398 176.117 0.018 0.000 0.988 76 I CA -2.915 58.395 61.300 0.017 0.000 1.260 76 I CB -0.024 37.987 38.000 0.018 0.000 1.410 76 I HN -0.200 nan 8.210 nan 0.000 0.523 77 P HA 0.104 nan 4.420 nan 0.000 0.268 77 P C -0.762 176.554 177.300 0.026 0.000 1.208 77 P CA -0.124 62.992 63.100 0.026 0.000 0.777 77 P CB 0.639 32.359 31.700 0.034 0.000 0.875 78 V N 3.595 123.527 119.914 0.030 0.000 2.487 78 V HA 0.382 4.502 4.120 0.000 0.000 0.298 78 V C 0.333 176.450 176.094 0.039 0.000 1.028 78 V CA -0.338 61.979 62.300 0.029 0.000 0.860 78 V CB 1.225 33.058 31.823 0.016 0.000 0.991 78 V HN 0.483 nan 8.190 nan 0.000 0.427 79 M N 3.469 123.100 119.600 0.052 0.000 2.654 79 M HA 0.907 5.387 4.480 0.000 0.000 0.310 79 M C -0.119 176.201 176.300 0.034 0.000 1.211 79 M CA -0.511 54.827 55.300 0.062 0.000 0.947 79 M CB 2.179 34.844 32.600 0.109 0.000 1.647 79 M HN 0.736 nan 8.290 nan 0.000 0.481 80 A N 1.062 123.887 122.820 0.009 0.000 2.609 80 A HA 0.699 5.019 4.320 0.000 0.000 0.291 80 A C -1.612 175.958 177.584 -0.024 0.000 1.096 80 A CA -0.965 51.068 52.037 -0.008 0.000 0.684 80 A CB 1.713 20.700 19.000 -0.021 0.000 1.282 80 A HN 0.765 nan 8.150 nan 0.000 0.412 81 K N 0.344 120.730 120.400 -0.023 0.000 2.159 81 K HA 0.699 5.019 4.320 0.000 0.000 0.266 81 K C -0.374 176.211 176.600 -0.024 0.000 0.975 81 K CA -0.309 55.965 56.287 -0.022 0.000 0.865 81 K CB 2.161 34.649 32.500 -0.020 0.000 1.087 81 K HN 0.873 nan 8.250 nan 0.000 0.446 82 A N 2.987 125.805 122.820 -0.004 0.000 2.355 82 A HA 0.479 4.799 4.320 0.000 0.000 0.324 82 A C -0.460 177.141 177.584 0.030 0.000 1.117 82 A CA -0.873 51.169 52.037 0.008 0.000 0.785 82 A CB 0.814 19.845 19.000 0.051 0.000 1.254 82 A HN 0.743 nan 8.150 nan 0.000 0.453 83 R N 0.701 121.219 120.500 0.030 0.000 2.679 83 R HA 0.191 4.531 4.340 0.000 0.000 0.268 83 R C -0.406 175.929 176.300 0.059 0.000 1.044 83 R CA 0.060 56.191 56.100 0.051 0.000 1.105 83 R CB 0.282 30.635 30.300 0.089 0.000 0.989 83 R HN 0.645 nan 8.270 nan 0.000 0.447 84 I N 2.036 122.597 120.570 -0.014 0.000 2.668 84 I HA -0.122 4.048 4.170 0.000 0.000 0.285 84 I C 1.434 177.509 176.117 -0.070 0.000 1.168 84 I CA 1.324 62.562 61.300 -0.105 0.000 1.424 84 I CB 0.496 38.326 38.000 -0.283 0.000 1.377 84 I HN 1.010 nan 8.210 nan 0.000 0.560 85 G N 4.346 113.121 108.800 -0.042 0.000 2.184 85 G HA2 -0.296 3.664 3.960 0.000 0.000 0.264 85 G HA3 -0.296 3.664 3.960 0.000 0.000 0.264 85 G C 0.460 175.395 174.900 0.058 0.000 0.975 85 G CA -0.186 44.920 45.100 0.010 0.000 0.642 85 G HN 0.767 nan 8.290 nan 0.000 0.536 86 H N 1.136 120.223 119.070 0.028 0.000 3.014 86 H HA 0.412 4.968 4.556 0.000 0.000 0.266 86 H C 1.953 177.336 175.328 0.092 0.000 1.455 86 H CA -0.032 56.046 56.048 0.050 0.000 1.402 86 H CB -0.431 29.353 29.762 0.037 0.000 1.626 86 H HN 0.352 nan 8.280 nan 0.000 0.520 87 I N 3.111 123.803 120.570 0.204 0.000 2.151 87 I HA -0.341 3.829 4.170 0.000 0.000 0.243 87 I C 2.124 178.435 176.117 0.324 0.000 1.080 87 I CA 1.054 62.511 61.300 0.262 0.000 1.339 87 I CB -0.052 38.036 38.000 0.147 0.000 1.039 87 I HN 0.342 nan 8.210 nan 0.000 0.409 88 V N 0.277 120.401 119.914 0.351 0.000 2.379 88 V HA -0.207 3.913 4.120 0.000 0.000 0.245 88 V C 2.324 178.545 176.094 0.212 0.000 1.044 88 V CA 1.629 64.096 62.300 0.278 0.000 1.036 88 V CB -0.658 31.312 31.823 0.246 0.000 0.664 88 V HN 0.404 nan 8.190 nan 0.000 0.453 89 E N 0.612 120.901 120.200 0.148 0.000 2.070 89 E HA -0.265 4.085 4.350 0.000 0.000 0.197 89 E C 2.351 178.982 176.600 0.052 0.000 1.004 89 E CA 1.513 57.861 56.400 -0.086 0.000 0.805 89 E CB -0.342 29.143 29.700 -0.358 0.000 0.744 89 E HN 0.601 nan 8.360 nan 0.000 0.451 90 A N 1.531 124.449 122.820 0.163 0.000 1.877 90 A HA -0.189 4.131 4.320 0.000 0.000 0.216 90 A C 2.082 179.835 177.584 0.281 0.000 1.186 90 A CA 1.193 53.347 52.037 0.195 0.000 0.620 90 A CB -0.310 18.843 19.000 0.255 0.000 0.822 90 A HN 0.033 nan 8.150 nan 0.000 0.443 91 R N -0.435 120.282 120.500 0.363 0.000 2.096 91 R HA -0.059 4.281 4.340 0.000 0.000 0.235 91 R C 2.130 178.507 176.300 0.127 0.000 1.127 91 R CA 1.304 57.561 56.100 0.261 0.000 0.968 91 R CB -1.278 29.120 30.300 0.162 0.000 0.861 91 R HN 0.439 nan 8.270 nan 0.000 0.440 92 V N 1.774 121.744 119.914 0.093 0.000 2.261 92 V HA -0.236 3.884 4.120 0.000 0.000 0.246 92 V C 2.554 178.663 176.094 0.024 0.000 1.047 92 V CA 1.646 63.972 62.300 0.043 0.000 1.015 92 V CB -0.518 31.317 31.823 0.020 0.000 0.642 92 V HN 0.196 nan 8.190 nan 0.000 0.446 93 L N -0.145 121.086 121.223 0.013 0.000 2.042 93 L HA -0.256 4.084 4.340 0.000 0.000 0.210 93 L C 2.617 179.476 176.870 -0.019 0.000 1.076 93 L CA 2.239 57.068 54.840 -0.019 0.000 0.749 93 L CB -0.678 41.349 42.059 -0.054 0.000 0.893 93 L HN 0.471 nan 8.230 nan 0.000 0.432 94 E N 0.482 120.688 120.200 0.010 0.000 2.058 94 E HA -0.274 4.076 4.350 0.000 0.000 0.194 94 E C 2.208 178.818 176.600 0.016 0.000 0.997 94 E CA 1.350 57.762 56.400 0.020 0.000 0.801 94 E CB -0.043 29.727 29.700 0.118 0.000 0.746 94 E HN 0.458 nan 8.360 nan 0.000 0.450 95 A N 0.664 123.499 122.820 0.026 0.000 1.972 95 A HA -0.159 4.162 4.320 0.000 0.000 0.219 95 A C 2.129 179.715 177.584 0.004 0.000 1.169 95 A CA 1.601 53.647 52.037 0.014 0.000 0.635 95 A CB -0.472 18.538 19.000 0.017 0.000 0.810 95 A HN 0.343 nan 8.150 nan 0.000 0.446 96 M N -1.574 118.025 119.600 -0.001 0.000 2.557 96 M HA 0.105 4.585 4.480 0.000 0.000 0.259 96 M C 1.383 177.678 176.300 -0.010 0.000 1.086 96 M CA 0.997 56.294 55.300 -0.006 0.000 1.096 96 M CB 0.110 32.704 32.600 -0.010 0.000 1.424 96 M HN 0.656 nan 8.290 nan 0.000 0.488 97 G N 0.356 109.149 108.800 -0.013 0.000 2.141 97 G HA2 -0.191 3.769 3.960 0.000 0.000 0.231 97 G HA3 -0.191 3.769 3.960 0.000 0.000 0.231 97 G C 0.062 174.948 174.900 -0.022 0.000 0.984 97 G CA -0.248 44.843 45.100 -0.015 0.000 0.660 97 G HN 0.274 nan 8.290 nan 0.000 0.525 98 V N 1.310 121.205 119.914 -0.032 0.000 2.694 98 V HA 0.053 4.174 4.120 0.000 0.000 0.306 98 V C 1.514 177.580 176.094 -0.048 0.000 1.054 98 V CA 1.167 63.445 62.300 -0.037 0.000 1.161 98 V CB 0.917 32.708 31.823 -0.054 0.000 0.916 98 V HN 0.426 nan 8.190 nan 0.000 0.490 99 D N 2.703 123.096 120.400 -0.011 0.000 2.289 99 D HA 0.015 4.656 4.640 0.000 0.000 0.207 99 D C -0.205 176.094 176.300 -0.002 0.000 0.966 99 D CA 1.347 55.349 54.000 0.004 0.000 0.868 99 D CB 0.487 41.319 40.800 0.054 0.000 0.943 99 D HN 0.573 nan 8.370 nan 0.000 0.514 100 Y N -0.108 120.126 120.300 -0.109 0.000 2.442 100 Y HA 0.313 4.864 4.550 0.000 0.000 0.330 100 Y C -0.944 174.831 175.900 -0.208 0.000 1.100 100 Y CA -0.698 57.312 58.100 -0.150 0.000 1.034 100 Y CB 1.710 40.117 38.460 -0.089 0.000 1.285 100 Y HN -0.299 nan 8.280 nan 0.000 0.440 101 I N 4.037 124.434 120.570 -0.288 0.000 2.336 101 I HA 0.200 4.370 4.170 0.000 0.000 0.292 101 I C -0.656 175.393 176.117 -0.114 0.000 0.991 101 I CA -0.570 60.520 61.300 -0.349 0.000 1.227 101 I CB 1.124 38.625 38.000 -0.832 0.000 1.366 101 I HN 0.520 nan 8.210 nan 0.000 0.466 102 D N 7.032 127.424 120.400 -0.013 0.000 2.380 102 D HA 0.025 4.665 4.640 0.000 0.000 0.230 102 D C -0.073 176.266 176.300 0.066 0.000 1.154 102 D CA -0.192 53.829 54.000 0.034 0.000 0.859 102 D CB 0.779 41.559 40.800 -0.032 0.000 1.045 102 D HN 0.486 nan 8.370 nan 0.000 0.495 103 E N 2.934 123.236 120.200 0.169 0.000 1.944 103 E HA 0.124 4.474 4.350 0.000 0.000 0.272 103 E C -0.988 175.660 176.600 0.081 0.000 1.195 103 E CA -0.213 56.286 56.400 0.165 0.000 0.926 103 E CB 0.289 30.119 29.700 0.217 0.000 1.051 103 E HN 0.180 nan 8.360 nan 0.000 0.404 104 S N 3.571 119.291 115.700 0.034 0.000 2.449 104 S HA 0.068 4.538 4.470 0.000 0.000 0.310 104 S C 0.869 175.465 174.600 -0.008 0.000 1.096 104 S CA -0.800 57.400 58.200 -0.001 0.000 1.095 104 S CB 1.218 64.404 63.200 -0.024 0.000 1.007 104 S HN 0.657 nan 8.310 nan 0.000 0.474 105 E N 4.312 124.508 120.200 -0.007 0.000 2.478 105 E HA -0.075 4.275 4.350 0.000 0.000 0.198 105 E C 1.518 178.110 176.600 -0.014 0.000 1.046 105 E CA 1.042 57.436 56.400 -0.010 0.000 0.870 105 E CB -0.557 29.143 29.700 0.000 0.000 0.818 105 E HN 0.562 nan 8.360 nan 0.000 0.527 106 V N -1.196 118.707 119.914 -0.018 0.000 3.406 106 V HA 0.194 4.314 4.120 0.000 0.000 0.263 106 V C 1.321 177.407 176.094 -0.013 0.000 1.172 106 V CA -0.058 62.233 62.300 -0.015 0.000 1.140 106 V CB -0.498 31.314 31.823 -0.019 0.000 0.784 106 V HN 0.040 nan 8.190 nan 0.000 0.467 107 L N 0.866 122.081 121.223 -0.013 0.000 2.468 107 L HA 0.361 4.701 4.340 0.000 0.000 0.254 107 L C 0.652 177.517 176.870 -0.008 0.000 1.171 107 L CA -0.303 54.531 54.840 -0.010 0.000 0.809 107 L CB 0.575 42.628 42.059 -0.009 0.000 1.155 107 L HN 0.055 nan 8.230 nan 0.000 0.473 108 T N 1.910 116.463 114.554 -0.002 0.000 2.737 108 T HA 0.197 4.547 4.350 0.000 0.000 0.296 108 T C -2.313 172.387 174.700 0.001 0.000 0.922 108 T CA -0.952 61.148 62.100 -0.001 0.000 1.079 108 T CB 0.578 69.450 68.868 0.005 0.000 0.892 108 T HN 0.279 nan 8.240 nan 0.000 0.514 109 P HA 0.101 nan 4.420 nan 0.000 0.264 109 P C 0.200 177.495 177.300 -0.008 0.000 1.183 109 P CA -0.020 63.060 63.100 -0.033 0.000 0.763 109 P CB 0.484 32.142 31.700 -0.069 0.000 0.807 110 A N 2.532 125.359 122.820 0.012 0.000 2.081 110 A HA 0.026 4.346 4.320 0.000 0.000 0.214 110 A C 0.709 178.279 177.584 -0.024 0.000 1.158 110 A CA 1.048 53.098 52.037 0.021 0.000 0.724 110 A CB -0.118 18.928 19.000 0.078 0.000 0.826 110 A HN 0.497 nan 8.150 nan 0.000 0.463 111 D N -0.763 119.613 120.400 -0.040 0.000 2.575 111 D HA 0.290 4.930 4.640 0.000 0.000 0.250 111 D C -0.259 175.977 176.300 -0.106 0.000 1.279 111 D CA -0.252 53.725 54.000 -0.038 0.000 0.925 111 D CB 1.242 42.058 40.800 0.026 0.000 1.261 111 D HN 0.224 nan 8.370 nan 0.000 0.567 112 E N 1.543 121.673 120.200 -0.118 0.000 2.489 112 E HA 0.020 4.371 4.350 0.000 0.000 0.193 112 E C 0.579 177.041 176.600 -0.230 0.000 1.057 112 E CA 0.444 56.755 56.400 -0.147 0.000 0.866 112 E CB 0.812 30.450 29.700 -0.103 0.000 0.916 112 E HN 0.504 nan 8.360 nan 0.000 0.500 113 E N -0.822 119.144 120.200 -0.390 0.000 2.364 113 E HA 0.109 4.459 4.350 0.000 0.000 0.203 113 E C -0.536 175.532 176.600 -0.887 0.000 0.888 113 E CA 0.162 56.088 56.400 -0.789 0.000 0.989 113 E CB 0.656 29.565 29.700 -1.318 0.000 0.985 113 E HN -0.009 nan 8.360 nan 0.000 0.499 114 F N 0.422 120.378 119.950 0.010 0.000 2.539 114 F HA 0.383 4.910 4.527 0.001 0.000 0.318 114 F C 0.357 176.169 175.800 0.021 0.000 1.135 114 F CA -1.018 57.008 58.000 0.043 0.000 0.915 114 F CB 1.063 40.073 39.000 0.017 0.000 1.176 114 F HN -0.112 nan 8.300 nan 0.000 0.440 115 H N 2.083 121.222 119.070 0.115 0.000 2.534 115 H HA 0.396 4.952 4.556 0.000 0.000 0.364 115 H C -0.010 175.335 175.328 0.027 0.000 1.328 115 H CA -0.701 55.371 56.048 0.040 0.000 1.415 115 H CB 1.239 30.995 29.762 -0.009 0.000 1.573 115 H HN 0.422 nan 8.280 nan 0.000 0.601 116 L N 1.161 122.424 121.223 0.068 0.000 2.456 116 L HA -0.045 4.295 4.340 0.000 0.000 0.272 116 L C 1.111 177.945 176.870 -0.061 0.000 1.189 116 L CA 0.266 55.087 54.840 -0.032 0.000 0.846 116 L CB 0.064 41.991 42.059 -0.220 0.000 1.111 116 L HN 0.545 nan 8.230 nan 0.000 0.475 117 N N 2.231 120.937 118.700 0.009 0.000 2.671 117 N HA 0.012 4.752 4.740 0.000 0.000 0.274 117 N C 0.633 176.155 175.510 0.019 0.000 1.188 117 N CA -0.264 52.792 53.050 0.010 0.000 1.065 117 N CB 0.326 38.834 38.487 0.036 0.000 1.415 117 N HN 0.509 nan 8.380 nan 0.000 0.511 118 K N 1.005 121.286 120.400 -0.198 0.000 2.288 118 K HA -0.036 4.284 4.320 0.000 0.000 0.201 118 K C 1.215 177.823 176.600 0.014 0.000 1.048 118 K CA 0.490 56.545 56.287 -0.386 0.000 0.956 118 K CB 0.146 32.168 32.500 -0.798 0.000 0.746 118 K HN 0.477 nan 8.250 nan 0.000 0.461 119 N N 1.711 120.424 118.700 0.023 0.000 2.258 119 N HA -0.189 4.552 4.740 0.000 0.000 0.187 119 N C 1.014 176.577 175.510 0.088 0.000 1.012 119 N CA 1.253 54.335 53.050 0.053 0.000 0.870 119 N CB 0.032 38.533 38.487 0.023 0.000 0.977 119 N HN 0.425 nan 8.380 nan 0.000 0.434 120 E N -0.831 119.439 120.200 0.116 0.000 2.478 120 E HA -0.004 4.346 4.350 0.000 0.000 0.194 120 E C -0.258 176.341 176.600 -0.001 0.000 1.045 120 E CA 0.051 56.468 56.400 0.029 0.000 0.868 120 E CB 0.183 29.845 29.700 -0.063 0.000 0.885 120 E HN 0.330 nan 8.360 nan 0.000 0.505 121 Y N -0.333 120.004 120.300 0.062 0.000 2.354 121 Y HA 0.110 4.660 4.550 0.001 0.000 0.322 121 Y C 1.733 177.678 175.900 0.076 0.000 1.253 121 Y CA -0.237 57.934 58.100 0.117 0.000 1.272 121 Y CB 1.134 39.779 38.460 0.309 0.000 1.255 121 Y HN -0.230 nan 8.280 nan 0.000 0.500 122 T N 0.079 114.745 114.554 0.186 0.000 2.939 122 T HA -0.019 4.331 4.350 0.000 0.000 0.254 122 T C 0.460 175.197 174.700 0.062 0.000 1.041 122 T CA 0.243 62.399 62.100 0.093 0.000 1.142 122 T CB -0.051 68.844 68.868 0.044 0.000 0.874 122 T HN 0.362 nan 8.240 nan 0.000 0.452 123 V N 4.853 124.802 119.914 0.059 0.000 2.740 123 V HA 0.237 4.358 4.120 0.000 0.000 0.303 123 V C -2.196 173.795 176.094 -0.171 0.000 1.054 123 V CA -1.999 60.237 62.300 -0.106 0.000 1.106 123 V CB 1.101 32.820 31.823 -0.174 0.000 0.957 123 V HN 0.171 nan 8.190 nan 0.000 0.486 124 P HA 0.373 nan 4.420 nan 0.000 0.281 124 P C -1.400 175.490 177.300 -0.683 0.000 1.264 124 P CA -0.301 62.494 63.100 -0.508 0.000 0.824 124 P CB 0.849 32.041 31.700 -0.847 0.000 1.092 125 F N -0.531 119.262 119.950 -0.261 0.000 2.532 125 F HA 0.410 4.937 4.527 -0.000 0.000 0.321 125 F C 0.220 176.176 175.800 0.260 0.000 1.089 125 F CA -1.039 56.957 58.000 -0.007 0.000 0.926 125 F CB 2.237 41.198 39.000 -0.065 0.000 1.168 125 F HN 0.008 nan 8.300 nan 0.000 0.459 126 V N 3.389 123.565 119.914 0.436 0.000 2.472 126 V HA 0.646 4.767 4.120 0.000 0.000 0.290 126 V C -0.949 175.240 176.094 0.159 0.000 1.037 126 V CA -0.366 62.080 62.300 0.243 0.000 0.908 126 V CB 1.055 32.936 31.823 0.097 0.000 0.985 126 V HN 0.922 nan 8.190 nan 0.000 0.454 127 C N 4.168 123.528 119.300 0.100 0.000 2.889 127 C HA 0.824 5.284 4.460 0.000 0.000 0.307 127 C C 0.715 175.713 174.990 0.013 0.000 1.251 127 C CA -0.624 58.430 59.018 0.061 0.000 1.593 127 C CB 1.432 29.206 27.740 0.057 0.000 2.104 127 C HN 1.117 nan 8.230 nan 0.000 0.476 128 G N -0.045 108.753 108.800 -0.002 0.000 2.476 128 G HA2 0.575 4.535 3.960 0.000 0.000 0.269 128 G HA3 0.575 4.535 3.960 0.000 0.000 0.269 128 G C -0.392 174.485 174.900 -0.038 0.000 1.195 128 G CA -0.008 45.078 45.100 -0.024 0.000 0.843 128 G HN 1.335 nan 8.290 nan 0.000 0.545 129 C N 0.127 119.392 119.300 -0.059 0.000 3.170 129 C HA 0.730 5.190 4.460 0.000 0.000 0.319 129 C C 0.678 175.550 174.990 -0.196 0.000 1.260 129 C CA -1.119 57.841 59.018 -0.097 0.000 1.374 129 C CB 1.748 29.455 27.740 -0.055 0.000 1.739 129 C HN 0.831 nan 8.230 nan 0.000 0.479 130 R N 0.910 121.251 120.500 -0.264 0.000 2.373 130 R HA 0.322 4.662 4.340 0.000 0.000 0.221 130 R C 0.015 176.244 176.300 -0.117 0.000 0.893 130 R CA 0.426 56.276 56.100 -0.417 0.000 1.049 130 R CB 0.346 30.326 30.300 -0.532 0.000 1.119 130 R HN 0.968 nan 8.270 nan 0.000 0.535 131 D N -1.027 119.332 120.400 -0.068 0.000 2.665 131 D HA -0.045 4.596 4.640 0.000 0.000 0.287 131 D C 0.157 176.446 176.300 -0.019 0.000 1.266 131 D CA -0.656 53.333 54.000 -0.019 0.000 0.830 131 D CB 0.934 41.727 40.800 -0.012 0.000 1.356 131 D HN -0.144 nan 8.370 nan 0.000 0.437 132 L N 1.425 122.644 121.223 -0.006 0.000 2.093 132 L HA 0.177 4.517 4.340 0.000 0.000 0.208 132 L C 2.344 179.205 176.870 -0.015 0.000 1.085 132 L CA 2.632 57.467 54.840 -0.007 0.000 0.755 132 L CB -0.939 41.120 42.059 -0.001 0.000 0.904 132 L HN 0.739 nan 8.230 nan 0.000 0.435 133 G N -0.995 107.796 108.800 -0.015 0.000 2.514 133 G HA2 -0.354 3.606 3.960 0.000 0.000 0.217 133 G HA3 -0.354 3.606 3.960 0.000 0.000 0.217 133 G C 1.509 176.388 174.900 -0.035 0.000 1.198 133 G CA 0.884 45.973 45.100 -0.019 0.000 0.780 133 G HN 0.504 nan 8.290 nan 0.000 0.565 134 E N 0.321 120.493 120.200 -0.046 0.000 2.058 134 E HA -0.105 4.245 4.350 0.000 0.000 0.194 134 E C 2.914 179.473 176.600 -0.070 0.000 0.997 134 E CA 0.939 57.297 56.400 -0.070 0.000 0.801 134 E CB -0.253 29.399 29.700 -0.079 0.000 0.746 134 E HN 0.343 nan 8.360 nan 0.000 0.450 135 A N 0.515 123.307 122.820 -0.047 0.000 1.892 135 A HA -0.273 4.047 4.320 0.000 0.000 0.218 135 A C 2.433 179.998 177.584 -0.031 0.000 1.188 135 A CA 2.869 54.887 52.037 -0.031 0.000 0.631 135 A CB -1.320 17.673 19.000 -0.012 0.000 0.822 135 A HN 0.535 nan 8.150 nan 0.000 0.447 136 T N -2.705 111.831 114.554 -0.029 0.000 2.942 136 T HA -0.049 4.301 4.350 0.000 0.000 0.265 136 T C 1.926 176.605 174.700 -0.034 0.000 1.062 136 T CA 0.997 63.082 62.100 -0.025 0.000 1.139 136 T CB -0.308 68.548 68.868 -0.020 0.000 0.883 136 T HN 0.518 nan 8.240 nan 0.000 0.468 137 R N 0.775 121.245 120.500 -0.050 0.000 2.073 137 R HA 0.061 4.401 4.340 0.000 0.000 0.234 137 R C 2.919 179.162 176.300 -0.095 0.000 1.134 137 R CA 1.097 57.156 56.100 -0.068 0.000 0.952 137 R CB -0.202 30.045 30.300 -0.087 0.000 0.850 137 R HN 0.281 nan 8.270 nan 0.000 0.433 138 R N 0.723 121.155 120.500 -0.114 0.000 2.081 138 R HA -0.073 4.267 4.340 0.000 0.000 0.235 138 R C 2.273 178.539 176.300 -0.057 0.000 1.131 138 R CA 1.201 57.233 56.100 -0.113 0.000 0.960 138 R CB -0.639 29.602 30.300 -0.098 0.000 0.856 138 R HN 0.298 nan 8.270 nan 0.000 0.436 139 I N 0.827 121.378 120.570 -0.032 0.000 2.226 139 I HA -0.234 3.936 4.170 0.000 0.000 0.245 139 I C 2.558 178.667 176.117 -0.013 0.000 1.100 139 I CA 1.386 62.681 61.300 -0.008 0.000 1.374 139 I CB -0.442 37.558 38.000 0.001 0.000 1.057 139 I HN 0.082 nan 8.210 nan 0.000 0.413 140 A N 0.398 123.205 122.820 -0.020 0.000 1.933 140 A HA -0.222 4.099 4.320 0.000 0.000 0.218 140 A C 2.134 179.707 177.584 -0.019 0.000 1.175 140 A CA 1.659 53.687 52.037 -0.014 0.000 0.628 140 A CB -0.594 18.399 19.000 -0.011 0.000 0.814 140 A HN 0.476 nan 8.150 nan 0.000 0.444 141 E N -1.734 118.444 120.200 -0.037 0.000 2.418 141 E HA 0.196 4.546 4.350 0.000 0.000 0.197 141 E C 1.102 177.666 176.600 -0.060 0.000 1.026 141 E CA 0.401 56.774 56.400 -0.046 0.000 0.862 141 E CB -0.102 29.558 29.700 -0.066 0.000 0.799 141 E HN 0.771 nan 8.360 nan 0.000 0.518 142 G N 0.491 109.265 108.800 -0.043 0.000 2.159 142 G HA2 -0.183 3.777 3.960 0.000 0.000 0.170 142 G HA3 -0.183 3.777 3.960 0.000 0.000 0.170 142 G C 0.269 175.166 174.900 -0.005 0.000 1.007 142 G CA -0.286 44.799 45.100 -0.025 0.000 0.672 142 G HN 0.416 nan 8.290 nan 0.000 0.507 143 A N 0.342 123.161 122.820 -0.003 0.000 2.546 143 A HA 0.621 4.941 4.320 0.000 0.000 0.243 143 A C 1.329 178.977 177.584 0.106 0.000 1.063 143 A CA 1.357 53.440 52.037 0.076 0.000 0.757 143 A CB 0.399 19.435 19.000 0.060 0.000 0.991 143 A HN 0.957 nan 8.150 nan 0.000 0.503 144 S N 1.130 116.937 115.700 0.178 0.000 2.539 144 S HA 0.307 4.778 4.470 0.000 0.000 0.221 144 S C 0.242 174.971 174.600 0.216 0.000 0.987 144 S CA 0.137 58.446 58.200 0.182 0.000 0.929 144 S CB -0.209 63.098 63.200 0.178 0.000 0.832 144 S HN 0.795 nan 8.310 nan 0.000 0.492 145 M N 1.060 120.785 119.600 0.208 0.000 2.520 145 M HA 0.477 4.957 4.480 0.000 0.000 0.280 145 M C -2.426 173.922 176.300 0.079 0.000 1.232 145 M CA -0.601 54.754 55.300 0.092 0.000 0.892 145 M CB 1.487 34.051 32.600 -0.061 0.000 1.728 145 M HN 0.008 nan 8.290 nan 0.000 0.475 146 L N 2.548 123.806 121.223 0.058 0.000 2.323 146 L HA 0.746 5.086 4.340 0.000 0.000 0.265 146 L C -0.827 176.109 176.870 0.109 0.000 1.012 146 L CA -0.901 53.980 54.840 0.068 0.000 0.820 146 L CB 2.439 44.535 42.059 0.062 0.000 1.334 146 L HN 0.756 nan 8.230 nan 0.000 0.427 147 R N -1.181 119.371 120.500 0.086 0.000 2.837 147 R HA 0.612 4.952 4.340 0.000 0.000 0.271 147 R C -0.751 175.599 176.300 0.083 0.000 0.993 147 R CA -0.829 55.351 56.100 0.132 0.000 0.931 147 R CB 1.297 31.623 30.300 0.043 0.000 1.206 147 R HN 0.591 nan 8.270 nan 0.000 0.474 148 T N -0.829 113.802 114.554 0.128 0.000 2.937 148 T HA 0.085 4.435 4.350 0.000 0.000 0.316 148 T C 0.724 175.493 174.700 0.114 0.000 1.079 148 T CA -0.395 61.794 62.100 0.148 0.000 1.131 148 T CB 0.854 69.846 68.868 0.206 0.000 1.000 148 T HN 0.691 nan 8.240 nan 0.000 0.549 149 K N 2.182 122.648 120.400 0.109 0.000 2.155 149 K HA 0.129 4.449 4.320 0.000 0.000 0.203 149 K C 1.757 178.464 176.600 0.179 0.000 1.052 149 K CA 0.679 57.009 56.287 0.072 0.000 0.948 149 K CB -0.906 31.564 32.500 -0.050 0.000 0.728 149 K HN 1.001 nan 8.250 nan 0.000 0.448 150 G N 2.042 111.062 108.800 0.366 0.000 2.581 150 G HA2 -0.359 3.601 3.960 0.000 0.000 0.291 150 G HA3 -0.359 3.601 3.960 0.000 0.000 0.291 150 G C -0.421 174.558 174.900 0.132 0.000 1.277 150 G CA 0.352 45.539 45.100 0.146 0.000 0.959 150 G HN 0.422 nan 8.290 nan 0.000 0.554 151 E N 0.708 120.939 120.200 0.051 0.000 2.460 151 E HA 0.529 4.880 4.350 0.000 0.000 0.249 151 E C -2.683 173.933 176.600 0.027 0.000 0.962 151 E CA -1.845 54.579 56.400 0.040 0.000 0.787 151 E CB 1.596 31.305 29.700 0.016 0.000 1.341 151 E HN 0.320 nan 8.360 nan 0.000 0.407 152 P HA 0.194 nan 4.420 nan 0.000 0.272 152 P C 0.367 177.675 177.300 0.014 0.000 1.223 152 P CA 0.390 63.500 63.100 0.017 0.000 0.784 152 P CB 0.886 32.592 31.700 0.010 0.000 0.923 153 G N 0.999 109.807 108.800 0.012 0.000 2.225 153 G HA2 -0.277 3.683 3.960 0.000 0.000 0.267 153 G HA3 -0.277 3.683 3.960 0.000 0.000 0.267 153 G C 0.655 175.561 174.900 0.010 0.000 1.024 153 G CA 0.904 46.010 45.100 0.010 0.000 0.784 153 G HN 0.720 nan 8.290 nan 0.000 0.507 154 T N -4.902 109.658 114.554 0.011 0.000 2.964 154 T HA 0.445 4.796 4.350 0.000 0.000 0.250 154 T C 2.407 177.113 174.700 0.011 0.000 0.982 154 T CA 1.524 63.629 62.100 0.010 0.000 0.959 154 T CB 0.312 69.185 68.868 0.008 0.000 1.141 154 T HN 2.031 nan 8.240 nan 0.000 0.494 155 G N 2.217 111.026 108.800 0.014 0.000 2.166 155 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 155 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 155 G C -0.018 174.892 174.900 0.016 0.000 0.986 155 G CA 0.265 45.376 45.100 0.019 0.000 0.683 155 G HN 0.809 nan 8.290 nan 0.000 0.527 156 N N 0.198 118.903 118.700 0.008 0.000 2.420 156 N HA 0.389 5.129 4.740 0.000 0.000 0.249 156 N C 1.218 176.723 175.510 -0.008 0.000 1.033 156 N CA -0.748 52.302 53.050 0.000 0.000 0.944 156 N CB 0.760 39.244 38.487 -0.004 0.000 1.113 156 N HN 0.045 nan 8.380 nan 0.000 0.502 157 I N 4.605 125.170 120.570 -0.008 0.000 2.916 157 I HA -0.099 4.071 4.170 0.000 0.000 0.267 157 I C 1.830 177.920 176.117 -0.046 0.000 1.263 157 I CA 0.611 61.901 61.300 -0.016 0.000 1.471 157 I CB -0.168 37.828 38.000 -0.006 0.000 1.089 157 I HN 0.473 nan 8.210 nan 0.000 0.468 158 V N 0.413 120.297 119.914 -0.050 0.000 2.392 158 V HA -0.254 3.866 4.120 0.000 0.000 0.249 158 V C 2.384 178.394 176.094 -0.139 0.000 1.059 158 V CA 2.065 64.322 62.300 -0.072 0.000 1.051 158 V CB -0.322 31.470 31.823 -0.052 0.000 0.658 158 V HN 0.433 nan 8.190 nan 0.000 0.455 159 E N -0.022 120.072 120.200 -0.177 0.000 2.122 159 E HA 0.007 4.357 4.350 0.000 0.000 0.190 159 E C 2.302 178.535 176.600 -0.613 0.000 0.977 159 E CA 1.239 57.401 56.400 -0.397 0.000 0.820 159 E CB -0.713 28.837 29.700 -0.250 0.000 0.770 159 E HN 0.632 nan 8.360 nan 0.000 0.462 160 A N 1.329 123.999 122.820 -0.251 0.000 1.892 160 A HA -0.202 4.118 4.320 0.000 0.000 0.218 160 A C 2.615 180.132 177.584 -0.111 0.000 1.188 160 A CA 1.931 53.900 52.037 -0.113 0.000 0.631 160 A CB -0.909 18.080 19.000 -0.017 0.000 0.822 160 A HN 0.139 nan 8.150 nan 0.000 0.447 161 V N -0.030 119.818 119.914 -0.110 0.000 2.287 161 V HA -0.292 3.828 4.120 0.000 0.000 0.248 161 V C 2.665 178.710 176.094 -0.083 0.000 1.053 161 V CA 2.403 64.659 62.300 -0.074 0.000 1.027 161 V CB -0.833 30.956 31.823 -0.057 0.000 0.646 161 V HN 0.671 nan 8.190 nan 0.000 0.447 162 R N -0.627 119.780 120.500 -0.155 0.000 2.094 162 R HA -0.212 4.128 4.340 0.000 0.000 0.239 162 R C 2.318 178.615 176.300 -0.004 0.000 1.137 162 R CA 2.434 58.468 56.100 -0.109 0.000 0.943 162 R CB -0.408 29.792 30.300 -0.167 0.000 0.850 162 R HN 0.719 nan 8.270 nan 0.000 0.433 163 H N -0.923 118.152 119.070 0.008 0.000 2.357 163 H HA -0.117 4.439 4.556 0.000 0.000 0.301 163 H C 2.101 177.436 175.328 0.011 0.000 1.082 163 H CA 1.279 57.333 56.048 0.010 0.000 1.342 163 H CB -0.069 29.701 29.762 0.012 0.000 1.389 163 H HN 0.163 nan 8.280 nan 0.000 0.511 164 M N 1.104 120.774 119.600 0.117 0.000 2.080 164 M HA -0.151 4.329 4.480 0.000 0.000 0.260 164 M C 2.052 178.377 176.300 0.041 0.000 1.068 164 M CA 1.566 56.904 55.300 0.063 0.000 1.109 164 M CB -0.100 32.516 32.600 0.027 0.000 1.342 164 M HN 0.020 nan 8.290 nan 0.000 0.405 165 R N -0.566 119.951 120.500 0.028 0.000 2.081 165 R HA -0.168 4.172 4.340 0.000 0.000 0.235 165 R C 2.270 178.589 176.300 0.031 0.000 1.131 165 R CA 1.555 57.668 56.100 0.020 0.000 0.960 165 R CB -0.415 29.891 30.300 0.009 0.000 0.856 165 R HN 0.249 nan 8.270 nan 0.000 0.436 166 K N 0.730 121.160 120.400 0.049 0.000 1.985 166 K HA -0.100 4.220 4.320 0.000 0.000 0.210 166 K C 1.915 178.539 176.600 0.039 0.000 1.047 166 K CA 1.419 57.736 56.287 0.049 0.000 0.932 166 K CB -0.583 31.962 32.500 0.074 0.000 0.716 166 K HN -0.077 nan 8.250 nan 0.000 0.439 167 V N 1.899 121.840 119.914 0.045 0.000 2.287 167 V HA -0.306 3.815 4.120 0.000 0.000 0.248 167 V C 1.982 178.091 176.094 0.024 0.000 1.053 167 V CA 2.228 64.547 62.300 0.032 0.000 1.027 167 V CB -0.748 31.097 31.823 0.037 0.000 0.646 167 V HN 0.393 nan 8.190 nan 0.000 0.447 168 N N 0.502 119.217 118.700 0.025 0.000 2.120 168 N HA -0.124 4.617 4.740 0.000 0.000 0.188 168 N C 1.870 177.389 175.510 0.015 0.000 1.024 168 N CA 1.713 54.773 53.050 0.018 0.000 0.852 168 N CB -0.610 37.885 38.487 0.014 0.000 1.003 168 N HN 0.506 nan 8.380 nan 0.000 0.424 169 A N 1.107 123.937 122.820 0.017 0.000 1.902 169 A HA -0.167 4.153 4.320 0.000 0.000 0.217 169 A C 2.166 179.757 177.584 0.013 0.000 1.181 169 A CA 1.317 53.363 52.037 0.014 0.000 0.623 169 A CB -0.578 18.432 19.000 0.016 0.000 0.818 169 A HN 0.337 nan 8.150 nan 0.000 0.443 170 Q N -0.595 119.213 119.800 0.014 0.000 2.119 170 Q HA -0.091 4.249 4.340 0.000 0.000 0.201 170 Q C 2.128 178.132 176.000 0.007 0.000 0.972 170 Q CA 1.507 57.317 55.803 0.011 0.000 0.847 170 Q CB -0.279 28.466 28.738 0.011 0.000 0.903 170 Q HN 0.504 nan 8.270 nan 0.000 0.433 171 V N 0.882 120.800 119.914 0.007 0.000 2.307 171 V HA -0.267 3.853 4.120 0.000 0.000 0.245 171 V C 2.156 178.252 176.094 0.004 0.000 1.045 171 V CA 1.780 64.082 62.300 0.004 0.000 1.024 171 V CB -0.488 31.339 31.823 0.006 0.000 0.651 171 V HN 0.300 nan 8.190 nan 0.000 0.449 172 R N 0.048 120.552 120.500 0.007 0.000 2.091 172 R HA -0.213 4.127 4.340 0.000 0.000 0.238 172 R C 2.449 178.753 176.300 0.006 0.000 1.136 172 R CA 1.799 57.904 56.100 0.007 0.000 0.959 172 R CB -0.381 29.925 30.300 0.009 0.000 0.856 172 R HN 0.460 nan 8.270 nan 0.000 0.437 173 K N 0.736 121.140 120.400 0.007 0.000 2.026 173 K HA -0.130 4.191 4.320 0.000 0.000 0.208 173 K C 2.003 178.606 176.600 0.005 0.000 1.048 173 K CA 1.398 57.690 56.287 0.007 0.000 0.929 173 K CB -0.004 32.501 32.500 0.009 0.000 0.713 173 K HN -0.011 nan 8.250 nan 0.000 0.439 174 V N 0.834 120.749 119.914 0.002 0.000 2.287 174 V HA -0.245 3.875 4.120 0.000 0.000 0.248 174 V C 2.323 178.412 176.094 -0.007 0.000 1.053 174 V CA 1.638 63.935 62.300 -0.005 0.000 1.027 174 V CB -0.207 31.608 31.823 -0.012 0.000 0.646 174 V HN 0.181 nan 8.190 nan 0.000 0.447 175 V N 0.127 120.038 119.914 -0.005 0.000 2.407 175 V HA -0.236 3.884 4.120 0.000 0.000 0.248 175 V C 2.502 178.596 176.094 -0.001 0.000 1.055 175 V CA 2.084 64.381 62.300 -0.005 0.000 1.049 175 V CB -0.904 30.918 31.823 -0.002 0.000 0.662 175 V HN 0.578 nan 8.190 nan 0.000 0.455 176 A N -0.037 122.785 122.820 0.003 0.000 2.132 176 A HA 0.222 4.542 4.320 0.000 0.000 0.213 176 A C 1.356 178.944 177.584 0.007 0.000 1.154 176 A CA 0.396 52.436 52.037 0.005 0.000 0.753 176 A CB -0.260 18.744 19.000 0.007 0.000 0.826 176 A HN 0.627 nan 8.150 nan 0.000 0.469 177 M N -1.088 118.516 119.600 0.007 0.000 2.202 177 M HA 0.449 4.929 4.480 0.000 0.000 0.316 177 M C 0.290 176.598 176.300 0.013 0.000 1.138 177 M CA -0.193 55.114 55.300 0.011 0.000 1.151 177 M CB 0.409 33.017 32.600 0.013 0.000 1.422 177 M HN 0.034 nan 8.290 nan 0.000 0.471 178 S N 0.447 116.157 115.700 0.017 0.000 2.516 178 S HA -0.002 4.468 4.470 0.000 0.000 0.282 178 S C 0.948 175.565 174.600 0.029 0.000 1.286 178 S CA -0.106 58.106 58.200 0.020 0.000 1.066 178 S CB 0.321 63.533 63.200 0.020 0.000 0.884 178 S HN 0.944 nan 8.310 nan 0.000 0.491 179 E N 2.803 123.021 120.200 0.030 0.000 2.118 179 E HA -0.225 4.125 4.350 0.000 0.000 0.195 179 E C 1.057 177.699 176.600 0.070 0.000 0.992 179 E CA 1.775 58.200 56.400 0.043 0.000 0.804 179 E CB -0.121 29.602 29.700 0.038 0.000 0.741 179 E HN 0.926 nan 8.360 nan 0.000 0.458 180 D N -0.060 120.373 120.400 0.055 0.000 2.378 180 D HA -0.142 4.498 4.640 0.000 0.000 0.227 180 D C 0.814 177.147 176.300 0.056 0.000 1.012 180 D CA 0.642 54.676 54.000 0.056 0.000 0.905 180 D CB -0.227 40.594 40.800 0.036 0.000 0.895 180 D HN 0.353 nan 8.370 nan 0.000 0.532 181 E N -0.734 119.500 120.200 0.056 0.000 2.474 181 E HA 0.079 4.429 4.350 0.000 0.000 0.195 181 E C 1.189 177.834 176.600 0.075 0.000 1.039 181 E CA -0.333 56.099 56.400 0.052 0.000 0.881 181 E CB 0.290 30.011 29.700 0.035 0.000 0.970 181 E HN 0.086 nan 8.360 nan 0.000 0.486 182 L N 0.547 121.840 121.223 0.116 0.000 2.217 182 L HA -0.049 4.291 4.340 0.000 0.000 0.211 182 L C 2.130 179.155 176.870 0.259 0.000 1.107 182 L CA 1.349 56.280 54.840 0.152 0.000 0.783 182 L CB -0.301 41.835 42.059 0.128 0.000 0.919 182 L HN 0.235 nan 8.230 nan 0.000 0.442 183 M N -1.101 118.664 119.600 0.275 0.000 2.099 183 M HA -0.151 4.329 4.480 0.000 0.000 0.262 183 M C 2.107 178.460 176.300 0.087 0.000 1.067 183 M CA 1.940 57.332 55.300 0.153 0.000 1.124 183 M CB -0.850 31.694 32.600 -0.094 0.000 1.353 183 M HN 0.132 nan 8.290 nan 0.000 0.410 184 T N 0.132 114.721 114.554 0.058 0.000 2.759 184 T HA -0.182 4.168 4.350 0.000 0.000 0.269 184 T C 1.641 176.369 174.700 0.047 0.000 1.042 184 T CA 1.825 63.948 62.100 0.039 0.000 1.140 184 T CB -0.312 68.572 68.868 0.028 0.000 0.864 184 T HN 0.520 nan 8.240 nan 0.000 0.455 185 E N 1.403 121.640 120.200 0.060 0.000 2.047 185 E HA 0.001 4.351 4.350 0.000 0.000 0.191 185 E C 2.253 178.886 176.600 0.056 0.000 0.987 185 E CA 1.335 57.765 56.400 0.050 0.000 0.799 185 E CB -0.585 29.141 29.700 0.044 0.000 0.752 185 E HN 0.404 nan 8.360 nan 0.000 0.449 186 A N 1.081 123.957 122.820 0.094 0.000 1.883 186 A HA -0.245 4.075 4.320 0.000 0.000 0.217 186 A C 2.215 179.841 177.584 0.070 0.000 1.186 186 A CA 1.984 54.081 52.037 0.101 0.000 0.624 186 A CB -0.662 18.467 19.000 0.215 0.000 0.822 186 A HN 0.266 nan 8.150 nan 0.000 0.444 187 K N -0.495 119.942 120.400 0.062 0.000 2.026 187 K HA -0.241 4.079 4.320 0.000 0.000 0.208 187 K C 2.021 178.636 176.600 0.026 0.000 1.048 187 K CA 1.814 58.122 56.287 0.036 0.000 0.929 187 K CB -0.289 32.224 32.500 0.022 0.000 0.713 187 K HN 0.519 nan 8.250 nan 0.000 0.439 188 N N 0.427 119.143 118.700 0.025 0.000 2.104 188 N HA -0.143 4.597 4.740 0.000 0.000 0.190 188 N C 1.647 177.166 175.510 0.015 0.000 1.024 188 N CA 1.193 54.254 53.050 0.018 0.000 0.853 188 N CB -0.014 38.483 38.487 0.018 0.000 1.008 188 N HN 0.167 nan 8.380 nan 0.000 0.424 189 L N -1.099 120.135 121.223 0.018 0.000 2.418 189 L HA 0.196 4.536 4.340 0.000 0.000 0.218 189 L C 1.156 178.030 176.870 0.007 0.000 1.125 189 L CA 0.425 55.271 54.840 0.011 0.000 0.835 189 L CB -0.413 41.653 42.059 0.011 0.000 0.953 189 L HN 0.373 nan 8.230 nan 0.000 0.454 190 G N 0.835 109.643 108.800 0.013 0.000 2.273 190 G HA2 -0.239 3.721 3.960 0.000 0.000 0.280 190 G HA3 -0.239 3.721 3.960 0.000 0.000 0.280 190 G C 0.188 175.095 174.900 0.011 0.000 1.047 190 G CA 0.229 45.335 45.100 0.011 0.000 0.869 190 G HN 0.502 nan 8.290 nan 0.000 0.502 191 A N 0.043 122.876 122.820 0.021 0.000 2.305 191 A HA 0.829 5.149 4.320 0.000 0.000 0.322 191 A C -1.756 175.853 177.584 0.041 0.000 1.187 191 A CA -1.616 50.431 52.037 0.018 0.000 0.825 191 A CB 1.035 20.040 19.000 0.008 0.000 1.164 191 A HN 0.147 nan 8.150 nan 0.000 0.498 192 P HA -0.026 nan 4.420 nan 0.000 0.263 192 P C 0.167 177.510 177.300 0.071 0.000 1.195 192 P CA 0.344 63.477 63.100 0.056 0.000 0.762 192 P CB 0.173 31.889 31.700 0.028 0.000 0.799 193 Y N 4.491 124.791 120.300 -0.001 0.000 2.128 193 Y HA -0.262 4.288 4.550 -0.000 0.000 0.284 193 Y C 1.949 177.851 175.900 0.002 0.000 1.154 193 Y CA 1.844 59.945 58.100 0.001 0.000 1.149 193 Y CB -0.146 38.315 38.460 0.001 0.000 0.976 193 Y HN 0.328 nan 8.280 nan 0.000 0.505 194 E N -0.131 120.061 120.200 -0.014 0.000 2.110 194 E HA -0.181 4.169 4.350 0.000 0.000 0.193 194 E C 2.186 178.712 176.600 -0.123 0.000 0.988 194 E CA 0.918 57.267 56.400 -0.086 0.000 0.804 194 E CB -0.531 29.184 29.700 0.025 0.000 0.745 194 E HN 0.408 nan 8.360 nan 0.000 0.458 195 L N 0.369 121.544 121.223 -0.080 0.000 2.056 195 L HA -0.126 4.215 4.340 0.000 0.000 0.207 195 L C 2.327 179.137 176.870 -0.100 0.000 1.078 195 L CA 1.038 55.837 54.840 -0.067 0.000 0.749 195 L CB -0.775 41.262 42.059 -0.035 0.000 0.901 195 L HN 0.121 nan 8.230 nan 0.000 0.433 196 L N -1.407 119.730 121.223 -0.145 0.000 2.056 196 L HA -0.166 4.175 4.340 0.000 0.000 0.207 196 L C 2.285 179.032 176.870 -0.205 0.000 1.078 196 L CA 1.352 56.101 54.840 -0.153 0.000 0.749 196 L CB -0.679 41.291 42.059 -0.149 0.000 0.901 196 L HN 0.243 nan 8.230 nan 0.000 0.433 197 L N -0.827 120.186 121.223 -0.349 0.000 2.083 197 L HA -0.223 4.118 4.340 0.000 0.000 0.209 197 L C 2.446 179.223 176.870 -0.154 0.000 1.083 197 L CA 1.780 56.436 54.840 -0.307 0.000 0.752 197 L CB -0.713 41.087 42.059 -0.432 0.000 0.899 197 L HN 0.391 nan 8.230 nan 0.000 0.433 198 Q N -0.477 119.248 119.800 -0.125 0.000 2.230 198 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 198 Q C 2.081 178.051 176.000 -0.051 0.000 0.963 198 Q CA 1.601 57.363 55.803 -0.068 0.000 0.866 198 Q CB -0.278 28.431 28.738 -0.049 0.000 0.931 198 Q HN 0.651 nan 8.270 nan 0.000 0.452 199 I N 0.125 120.660 120.570 -0.058 0.000 2.179 199 I HA -0.313 3.857 4.170 0.000 0.000 0.242 199 I C 2.328 178.424 176.117 -0.034 0.000 1.088 199 I CA 1.516 62.793 61.300 -0.038 0.000 1.357 199 I CB -0.294 37.684 38.000 -0.037 0.000 1.051 199 I HN 0.220 nan 8.210 nan 0.000 0.409 200 K N 1.428 121.799 120.400 -0.048 0.000 2.032 200 K HA -0.225 4.095 4.320 0.000 0.000 0.209 200 K C 2.111 178.695 176.600 -0.026 0.000 1.048 200 K CA 1.621 57.887 56.287 -0.035 0.000 0.927 200 K CB 0.000 32.474 32.500 -0.044 0.000 0.712 200 K HN 0.166 nan 8.250 nan 0.000 0.441 201 K N 0.242 120.623 120.400 -0.031 0.000 2.026 201 K HA -0.141 4.180 4.320 0.000 0.000 0.208 201 K C 1.688 178.281 176.600 -0.011 0.000 1.048 201 K CA 1.770 58.045 56.287 -0.019 0.000 0.929 201 K CB -0.080 32.407 32.500 -0.021 0.000 0.713 201 K HN 0.251 nan 8.250 nan 0.000 0.439 202 D N -0.980 119.413 120.400 -0.012 0.000 2.277 202 D HA -0.008 4.632 4.640 0.000 0.000 0.208 202 D C 1.191 177.490 176.300 -0.001 0.000 0.962 202 D CA 1.135 55.133 54.000 -0.004 0.000 0.865 202 D CB 0.278 41.077 40.800 -0.003 0.000 0.939 202 D HN 0.434 nan 8.370 nan 0.000 0.510 203 G N 1.090 109.887 108.800 -0.004 0.000 2.159 203 G HA2 -0.293 3.667 3.960 0.000 0.000 0.256 203 G HA3 -0.293 3.667 3.960 0.000 0.000 0.256 203 G C 0.240 175.141 174.900 0.003 0.000 0.977 203 G CA 0.732 45.832 45.100 -0.000 0.000 0.652 203 G HN 0.563 nan 8.290 nan 0.000 0.531 204 K N -1.284 119.117 120.400 0.002 0.000 2.642 204 K HA 0.650 4.970 4.320 0.000 0.000 0.290 204 K C -0.282 176.321 176.600 0.005 0.000 1.006 204 K CA -1.367 54.924 56.287 0.006 0.000 0.869 204 K CB 0.741 33.248 32.500 0.012 0.000 1.499 204 K HN 0.141 nan 8.250 nan 0.000 0.403 205 L N 1.833 123.062 121.223 0.011 0.000 2.506 205 L HA 0.095 4.435 4.340 0.000 0.000 0.281 205 L C -1.211 175.670 176.870 0.018 0.000 1.228 205 L CA -1.265 53.583 54.840 0.014 0.000 0.850 205 L CB 0.417 42.490 42.059 0.023 0.000 1.110 205 L HN 0.677 nan 8.230 nan 0.000 0.496 206 P HA -0.004 nan 4.420 nan 0.000 0.241 206 P C -0.249 177.072 177.300 0.035 0.000 1.191 206 P CA 0.540 63.653 63.100 0.021 0.000 0.771 206 P CB 0.178 31.887 31.700 0.015 0.000 0.929 207 V N -4.144 115.795 119.914 0.041 0.000 3.040 207 V HA 0.484 4.604 4.120 0.000 0.000 0.312 207 V C 0.058 176.190 176.094 0.062 0.000 1.115 207 V CA -1.396 60.937 62.300 0.055 0.000 0.998 207 V CB 1.862 33.722 31.823 0.062 0.000 1.042 207 V HN -0.329 nan 8.190 nan 0.000 0.433 208 V N 2.777 122.734 119.914 0.071 0.000 2.788 208 V HA 0.152 4.272 4.120 0.000 0.000 0.307 208 V C 0.305 176.475 176.094 0.127 0.000 1.069 208 V CA 0.708 63.071 62.300 0.106 0.000 1.173 208 V CB 0.580 32.459 31.823 0.093 0.000 0.925 208 V HN 1.068 nan 8.190 nan 0.000 0.492 209 N N 3.837 122.652 118.700 0.191 0.000 2.540 209 N HA 0.404 5.145 4.740 0.000 0.000 0.275 209 N C -1.231 174.473 175.510 0.324 0.000 1.053 209 N CA -0.409 52.761 53.050 0.200 0.000 0.876 209 N CB 0.687 39.245 38.487 0.117 0.000 1.284 209 N HN 0.310 nan 8.380 nan 0.000 0.518 210 F N 1.290 121.290 119.950 0.082 0.000 2.378 210 F HA 0.699 5.226 4.527 0.000 0.000 0.325 210 F C 1.037 176.920 175.800 0.138 0.000 1.097 210 F CA -1.164 56.895 58.000 0.098 0.000 1.079 210 F CB 1.212 40.317 39.000 0.174 0.000 1.240 210 F HN 0.440 nan 8.300 nan 0.000 0.519 211 A N 1.328 124.276 122.820 0.213 0.000 2.316 211 A HA 0.825 5.145 4.320 0.000 0.000 0.284 211 A C -0.758 177.000 177.584 0.291 0.000 1.115 211 A CA 0.169 52.308 52.037 0.171 0.000 0.812 211 A CB 0.199 19.224 19.000 0.043 0.000 1.064 211 A HN 1.115 nan 8.150 nan 0.000 0.489 212 A N 0.333 123.277 122.820 0.205 0.000 2.594 212 A HA 0.730 5.050 4.320 0.000 0.000 0.296 212 A C 0.231 177.870 177.584 0.091 0.000 1.061 212 A CA 0.178 52.320 52.037 0.175 0.000 0.689 212 A CB 0.475 19.503 19.000 0.046 0.000 1.280 212 A HN 2.772 nan 8.150 nan 0.000 0.406 213 G N -0.300 108.542 108.800 0.071 0.000 2.623 213 G HA2 0.442 4.403 3.960 0.000 0.000 0.281 213 G HA3 0.442 4.403 3.960 0.000 0.000 0.281 213 G C 1.179 176.103 174.900 0.039 0.000 1.087 213 G CA 1.185 46.313 45.100 0.046 0.000 1.244 213 G HN 2.909 nan 8.290 nan 0.000 0.544 214 G N -2.033 106.791 108.800 0.040 0.000 3.288 214 G HA2 0.194 4.154 3.960 0.000 0.000 0.219 214 G HA3 0.194 4.154 3.960 0.000 0.000 0.219 214 G C 0.224 175.145 174.900 0.034 0.000 0.944 214 G CA 0.321 45.437 45.100 0.027 0.000 0.854 214 G HN 1.516 nan 8.290 nan 0.000 0.632 215 V N 2.171 122.115 119.914 0.050 0.000 2.397 215 V HA 0.540 4.660 4.120 0.000 0.000 0.262 215 V C 1.230 177.367 176.094 0.072 0.000 1.047 215 V CA 1.102 63.437 62.300 0.057 0.000 1.003 215 V CB 0.834 32.696 31.823 0.065 0.000 1.037 215 V HN 0.665 nan 8.190 nan 0.000 0.480 216 A N 4.296 127.165 122.820 0.082 0.000 2.211 216 A HA 0.384 4.704 4.320 0.000 0.000 0.208 216 A C 0.998 178.706 177.584 0.207 0.000 1.250 216 A CA 0.720 52.827 52.037 0.115 0.000 0.935 216 A CB 0.432 19.480 19.000 0.080 0.000 0.982 216 A HN 0.739 nan 8.150 nan 0.000 0.490 217 T N -5.093 109.543 114.554 0.135 0.000 2.901 217 T HA 0.546 4.897 4.350 0.000 0.000 0.293 217 T C -2.617 172.103 174.700 0.034 0.000 1.084 217 T CA -1.602 60.551 62.100 0.089 0.000 1.008 217 T CB 1.773 70.664 68.868 0.038 0.000 1.170 217 T HN -0.169 nan 8.240 nan 0.000 0.509 218 P HA -0.033 nan 4.420 nan 0.000 0.216 218 P C 1.659 178.967 177.300 0.013 0.000 1.150 218 P CA 1.635 64.716 63.100 -0.032 0.000 0.837 218 P CB -0.283 31.368 31.700 -0.082 0.000 0.786 219 A N -0.235 122.594 122.820 0.016 0.000 1.933 219 A HA -0.222 4.098 4.320 0.000 0.000 0.218 219 A C 1.964 179.572 177.584 0.039 0.000 1.175 219 A CA 2.030 54.091 52.037 0.040 0.000 0.628 219 A CB -1.336 17.680 19.000 0.027 0.000 0.814 219 A HN 0.096 nan 8.150 nan 0.000 0.444 220 D N 0.120 120.538 120.400 0.029 0.000 2.097 220 D HA -0.038 4.602 4.640 0.000 0.000 0.197 220 D C 2.289 178.598 176.300 0.014 0.000 0.984 220 D CA 1.531 55.545 54.000 0.024 0.000 0.826 220 D CB -0.499 40.320 40.800 0.032 0.000 0.973 220 D HN 0.406 nan 8.370 nan 0.000 0.460 221 A N 1.129 123.960 122.820 0.017 0.000 1.883 221 A HA -0.099 4.221 4.320 0.000 0.000 0.217 221 A C 2.324 179.894 177.584 -0.022 0.000 1.186 221 A CA 2.525 54.557 52.037 -0.007 0.000 0.624 221 A CB -0.851 18.149 19.000 0.001 0.000 0.822 221 A HN 0.243 nan 8.150 nan 0.000 0.444 222 A N -0.592 122.249 122.820 0.035 0.000 1.902 222 A HA -0.024 4.296 4.320 0.000 0.000 0.217 222 A C 2.134 179.754 177.584 0.061 0.000 1.181 222 A CA 1.715 53.813 52.037 0.101 0.000 0.623 222 A CB -0.669 18.444 19.000 0.188 0.000 0.818 222 A HN 0.784 nan 8.150 nan 0.000 0.443 223 L N -0.904 120.348 121.223 0.048 0.000 2.043 223 L HA -0.205 4.136 4.340 0.000 0.000 0.212 223 L C 2.281 179.124 176.870 -0.045 0.000 1.075 223 L CA 2.211 57.065 54.840 0.023 0.000 0.752 223 L CB -0.457 41.612 42.059 0.017 0.000 0.891 223 L HN 0.300 nan 8.230 nan 0.000 0.432 224 M N -1.452 118.103 119.600 -0.076 0.000 2.175 224 M HA -0.137 4.343 4.480 0.000 0.000 0.264 224 M C 2.154 178.327 176.300 -0.213 0.000 1.063 224 M CA 1.451 56.685 55.300 -0.109 0.000 1.119 224 M CB -1.069 31.478 32.600 -0.089 0.000 1.377 224 M HN 0.303 nan 8.290 nan 0.000 0.415 225 M N -0.387 119.006 119.600 -0.344 0.000 2.175 225 M HA -0.165 4.315 4.480 0.000 0.000 0.264 225 M C 2.124 177.986 176.300 -0.729 0.000 1.063 225 M CA 1.509 56.386 55.300 -0.705 0.000 1.119 225 M CB -1.517 30.395 32.600 -1.147 0.000 1.377 225 M HN 0.257 nan 8.290 nan 0.000 0.415 226 Q N 0.914 120.491 119.800 -0.372 0.000 2.124 226 Q HA -0.047 4.294 4.340 0.000 0.000 0.202 226 Q C 1.753 177.725 176.000 -0.048 0.000 0.977 226 Q CA 1.450 57.226 55.803 -0.045 0.000 0.850 226 Q CB -0.432 28.391 28.738 0.143 0.000 0.901 226 Q HN 0.566 nan 8.270 nan 0.000 0.429 227 L N -1.378 119.798 121.223 -0.077 0.000 2.610 227 L HA 0.171 4.511 4.340 0.000 0.000 0.232 227 L C 1.070 177.904 176.870 -0.061 0.000 1.149 227 L CA 0.573 55.384 54.840 -0.048 0.000 0.872 227 L CB -0.178 41.858 42.059 -0.038 0.000 0.992 227 L HN 0.550 nan 8.230 nan 0.000 0.447 228 G N -0.664 108.069 108.800 -0.111 0.000 2.184 228 G HA2 -0.193 3.767 3.960 0.000 0.000 0.206 228 G HA3 -0.193 3.767 3.960 0.000 0.000 0.206 228 G C 0.388 175.223 174.900 -0.108 0.000 0.995 228 G CA -0.190 44.855 45.100 -0.092 0.000 0.651 228 G HN 0.432 nan 8.290 nan 0.000 0.511 229 A N 0.314 123.042 122.820 -0.153 0.000 2.483 229 A HA 0.505 4.825 4.320 0.000 0.000 0.238 229 A C 1.094 178.545 177.584 -0.222 0.000 1.070 229 A CA 0.868 52.813 52.037 -0.153 0.000 0.770 229 A CB 0.291 19.178 19.000 -0.189 0.000 1.008 229 A HN 0.172 nan 8.150 nan 0.000 0.497 230 D N 0.575 120.870 120.400 -0.175 0.000 2.349 230 D HA 0.301 4.941 4.640 0.000 0.000 0.215 230 D C 0.881 176.811 176.300 -0.616 0.000 1.016 230 D CA 1.624 55.499 54.000 -0.208 0.000 0.870 230 D CB 0.434 41.273 40.800 0.066 0.000 0.917 230 D HN 0.847 nan 8.370 nan 0.000 0.524 231 G N -1.019 107.131 108.800 -1.083 0.000 2.317 231 G HA2 0.344 4.304 3.960 0.000 0.000 0.293 231 G HA3 0.344 4.304 3.960 0.000 0.000 0.293 231 G C -1.956 172.214 174.900 -1.216 0.000 1.287 231 G CA -0.570 43.584 45.100 -1.578 0.000 0.850 231 G HN -0.045 nan 8.290 nan 0.000 0.515 232 V N 0.145 119.573 119.914 -0.810 0.000 2.733 232 V HA 0.607 4.727 4.120 0.000 0.000 0.306 232 V C -1.209 174.865 176.094 -0.034 0.000 1.084 232 V CA -0.614 61.557 62.300 -0.216 0.000 0.905 232 V CB 1.700 33.429 31.823 -0.156 0.000 1.010 232 V HN 0.614 nan 8.190 nan 0.000 0.424 233 F N 3.704 123.751 119.950 0.162 0.000 2.408 233 F HA 0.723 5.250 4.527 -0.000 0.000 0.344 233 F C 0.219 176.062 175.800 0.071 0.000 1.112 233 F CA -0.457 57.621 58.000 0.131 0.000 1.096 233 F CB 1.783 40.854 39.000 0.117 0.000 1.129 233 F HN 0.157 nan 8.300 nan 0.000 0.486 234 V N 1.913 121.965 119.914 0.228 0.000 2.962 234 V HA 0.758 4.878 4.120 0.000 0.000 0.313 234 V C 0.272 176.438 176.094 0.119 0.000 1.099 234 V CA -0.836 61.545 62.300 0.136 0.000 0.971 234 V CB 1.888 33.760 31.823 0.081 0.000 1.028 234 V HN 0.893 nan 8.190 nan 0.000 0.430 235 G N 0.657 109.498 108.800 0.069 0.000 2.568 235 G HA2 0.408 4.369 3.960 0.000 0.000 0.293 235 G HA3 0.408 4.369 3.960 0.000 0.000 0.293 235 G C 0.929 175.855 174.900 0.043 0.000 1.347 235 G CA 0.221 45.359 45.100 0.063 0.000 1.039 235 G HN 0.638 nan 8.290 nan 0.000 0.523 236 S N -0.387 115.358 115.700 0.075 0.000 2.442 236 S HA -0.114 4.356 4.470 0.000 0.000 0.236 236 S C 2.547 177.177 174.600 0.050 0.000 1.007 236 S CA 1.317 59.599 58.200 0.136 0.000 0.965 236 S CB -0.528 62.730 63.200 0.097 0.000 0.773 236 S HN 0.860 nan 8.310 nan 0.000 0.504 237 G N 2.292 111.058 108.800 -0.057 0.000 2.545 237 G HA2 -0.278 3.682 3.960 0.000 0.000 0.222 237 G HA3 -0.278 3.682 3.960 0.000 0.000 0.222 237 G C 1.253 175.918 174.900 -0.391 0.000 1.126 237 G CA 0.999 45.998 45.100 -0.168 0.000 0.754 237 G HN 0.519 nan 8.290 nan 0.000 0.583 238 I N -0.278 119.967 120.570 -0.542 0.000 2.145 238 I HA -0.216 3.954 4.170 0.000 0.000 0.244 238 I C 2.123 177.791 176.117 -0.747 0.000 1.075 238 I CA 1.326 62.078 61.300 -0.914 0.000 1.332 238 I CB -0.326 37.133 38.000 -0.901 0.000 1.033 238 I HN 0.129 nan 8.210 nan 0.000 0.410 239 F N 0.680 120.523 119.950 -0.178 0.000 2.811 239 F HA 0.029 4.556 4.527 0.001 0.000 0.301 239 F C 2.006 177.756 175.800 -0.083 0.000 1.151 239 F CA 0.469 58.411 58.000 -0.098 0.000 1.412 239 F CB -0.344 38.621 39.000 -0.058 0.000 1.113 239 F HN -0.086 nan 8.300 nan 0.000 0.579 240 K N 0.223 120.611 120.400 -0.021 0.000 2.393 240 K HA 0.105 4.425 4.320 0.000 0.000 0.193 240 K C 1.036 177.621 176.600 -0.026 0.000 1.026 240 K CA 0.273 56.553 56.287 -0.013 0.000 1.064 240 K CB 0.020 32.502 32.500 -0.030 0.000 0.833 240 K HN 0.283 nan 8.250 nan 0.000 0.521 241 S N 0.465 116.124 115.700 -0.069 0.000 2.632 241 S HA 0.084 4.554 4.470 0.000 0.000 0.267 241 S C 0.567 175.195 174.600 0.046 0.000 1.276 241 S CA -0.421 57.785 58.200 0.009 0.000 0.998 241 S CB 1.284 64.529 63.200 0.076 0.000 0.953 241 S HN -0.005 nan 8.310 nan 0.000 0.547 242 D N 0.554 120.994 120.400 0.067 0.000 2.218 242 D HA -0.005 4.635 4.640 0.000 0.000 0.204 242 D C 0.285 176.624 176.300 0.064 0.000 0.976 242 D CA 1.170 55.205 54.000 0.059 0.000 0.853 242 D CB -0.028 40.803 40.800 0.053 0.000 0.939 242 D HN 0.524 nan 8.370 nan 0.000 0.481 243 N N -1.077 117.672 118.700 0.082 0.000 2.725 243 N HA 0.142 4.883 4.740 0.000 0.000 0.248 243 N C -2.335 173.231 175.510 0.093 0.000 1.402 243 N CA -1.662 51.434 53.050 0.078 0.000 0.766 243 N CB 1.115 39.640 38.487 0.064 0.000 1.223 243 N HN -0.223 nan 8.380 nan 0.000 0.515 244 P HA -0.114 nan 4.420 nan 0.000 0.216 244 P C 1.127 178.425 177.300 -0.005 0.000 1.153 244 P CA 1.419 64.499 63.100 -0.034 0.000 0.858 244 P CB 0.366 32.064 31.700 -0.002 0.000 0.789 245 A N -0.001 122.854 122.820 0.057 0.000 1.883 245 A HA -0.277 4.043 4.320 0.000 0.000 0.217 245 A C 2.306 179.923 177.584 0.054 0.000 1.186 245 A CA 2.242 54.315 52.037 0.061 0.000 0.624 245 A CB -1.290 17.750 19.000 0.067 0.000 0.822 245 A HN 0.159 nan 8.150 nan 0.000 0.444 246 K N -1.771 118.664 120.400 0.059 0.000 2.097 246 K HA -0.100 4.220 4.320 0.000 0.000 0.205 246 K C 1.855 178.478 176.600 0.038 0.000 1.050 246 K CA 1.377 57.686 56.287 0.037 0.000 0.938 246 K CB -0.293 32.223 32.500 0.026 0.000 0.718 246 K HN 0.457 nan 8.250 nan 0.000 0.442 247 F N 0.942 120.855 119.950 -0.062 0.000 2.113 247 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 247 F C 2.132 177.875 175.800 -0.095 0.000 1.103 247 F CA 1.393 59.345 58.000 -0.080 0.000 1.248 247 F CB -0.167 38.766 39.000 -0.112 0.000 0.999 247 F HN 0.118 nan 8.300 nan 0.000 0.475 248 A N -0.006 122.939 122.820 0.209 0.000 1.908 248 A HA -0.251 4.069 4.320 0.000 0.000 0.218 248 A C 2.155 179.774 177.584 0.060 0.000 1.181 248 A CA 1.972 54.061 52.037 0.085 0.000 0.627 248 A CB -0.769 18.215 19.000 -0.027 0.000 0.818 248 A HN 0.430 nan 8.150 nan 0.000 0.445 249 K N -0.582 119.842 120.400 0.039 0.000 2.063 249 K HA -0.095 4.225 4.320 0.000 0.000 0.208 249 K C 2.250 178.850 176.600 -0.001 0.000 1.048 249 K CA 1.161 57.459 56.287 0.018 0.000 0.928 249 K CB -0.299 32.209 32.500 0.014 0.000 0.713 249 K HN 0.447 nan 8.250 nan 0.000 0.442 250 A N 1.151 123.950 122.820 -0.035 0.000 1.933 250 A HA -0.155 4.165 4.320 0.000 0.000 0.218 250 A C 1.949 179.502 177.584 -0.051 0.000 1.175 250 A CA 1.221 53.209 52.037 -0.081 0.000 0.628 250 A CB -0.439 18.438 19.000 -0.205 0.000 0.814 250 A HN 0.165 nan 8.150 nan 0.000 0.444 251 I N -0.177 120.386 120.570 -0.012 0.000 2.252 251 I HA -0.153 4.017 4.170 0.000 0.000 0.245 251 I C 2.502 178.623 176.117 0.007 0.000 1.102 251 I CA 1.056 62.370 61.300 0.023 0.000 1.385 251 I CB -1.343 36.714 38.000 0.096 0.000 1.064 251 I HN 0.133 nan 8.210 nan 0.000 0.414 252 V N 1.043 120.960 119.914 0.006 0.000 2.295 252 V HA -0.261 3.859 4.120 0.000 0.000 0.246 252 V C 2.464 178.549 176.094 -0.015 0.000 1.049 252 V CA 1.750 64.044 62.300 -0.010 0.000 1.024 252 V CB -0.663 31.158 31.823 -0.002 0.000 0.648 252 V HN 0.417 nan 8.190 nan 0.000 0.447 253 E N 0.161 120.365 120.200 0.007 0.000 2.077 253 E HA -0.180 4.170 4.350 0.000 0.000 0.193 253 E C 2.306 178.939 176.600 0.054 0.000 0.989 253 E CA 1.286 57.711 56.400 0.043 0.000 0.800 253 E CB -0.340 29.399 29.700 0.064 0.000 0.746 253 E HN 0.601 nan 8.360 nan 0.000 0.452 254 A N 0.746 123.588 122.820 0.037 0.000 1.930 254 A HA -0.151 4.169 4.320 0.000 0.000 0.217 254 A C 2.328 179.960 177.584 0.079 0.000 1.175 254 A CA 1.685 53.757 52.037 0.058 0.000 0.627 254 A CB -0.687 18.334 19.000 0.034 0.000 0.815 254 A HN 0.162 nan 8.150 nan 0.000 0.443 255 T N -0.267 114.303 114.554 0.027 0.000 2.777 255 T HA -0.101 4.249 4.350 0.000 0.000 0.266 255 T C 2.027 176.756 174.700 0.048 0.000 1.040 255 T CA 1.934 64.034 62.100 0.001 0.000 1.141 255 T CB -0.461 68.363 68.868 -0.073 0.000 0.868 255 T HN 0.551 nan 8.240 nan 0.000 0.444 256 T N 0.923 115.442 114.554 -0.058 0.000 2.737 256 T HA -0.069 4.281 4.350 0.000 0.000 0.265 256 T C 0.808 175.332 174.700 -0.293 0.000 1.038 256 T CA 0.922 62.890 62.100 -0.220 0.000 1.144 256 T CB -0.183 68.421 68.868 -0.440 0.000 0.866 256 T HN 0.424 nan 8.240 nan 0.000 0.434 257 H N 1.253 120.323 119.070 0.001 0.000 2.423 257 H HA 0.233 4.789 4.556 -0.000 0.000 0.227 257 H C 0.455 175.701 175.328 -0.136 0.000 1.596 257 H CA -0.782 55.191 56.048 -0.124 0.000 1.207 257 H CB -0.659 29.030 29.762 -0.121 0.000 1.595 257 H HN 0.498 nan 8.280 nan 0.000 0.534 258 F N 0.094 120.018 119.950 -0.042 0.000 2.802 258 F HA 0.052 4.578 4.527 -0.001 0.000 0.300 258 F C 1.513 177.252 175.800 -0.102 0.000 1.168 258 F CA 0.428 58.400 58.000 -0.047 0.000 1.433 258 F CB -0.062 38.915 39.000 -0.039 0.000 1.115 258 F HN 0.063 nan 8.300 nan 0.000 0.582 259 T N -4.106 110.144 114.554 -0.507 0.000 3.085 259 T HA 0.104 4.454 4.350 0.000 0.000 0.264 259 T C 0.178 174.245 174.700 -1.056 0.000 1.019 259 T CA -0.257 61.390 62.100 -0.755 0.000 0.910 259 T CB -0.360 68.167 68.868 -0.569 0.000 1.059 259 T HN 0.173 nan 8.240 nan 0.000 0.542 260 D N 0.975 121.011 120.400 -0.606 0.000 2.500 260 D HA 0.196 4.836 4.640 0.000 0.000 0.219 260 D C 0.065 176.194 176.300 -0.285 0.000 1.137 260 D CA -0.807 52.935 54.000 -0.430 0.000 0.946 260 D CB 0.108 40.759 40.800 -0.249 0.000 1.022 260 D HN 0.227 nan 8.370 nan 0.000 0.518 261 Y N 2.092 122.374 120.300 -0.029 0.000 2.314 261 Y HA -0.008 4.543 4.550 0.002 0.000 0.293 261 Y C 2.303 178.188 175.900 -0.025 0.000 1.129 261 Y CA 0.543 58.632 58.100 -0.018 0.000 1.201 261 Y CB -0.160 38.291 38.460 -0.014 0.000 0.999 261 Y HN 0.250 nan 8.280 nan 0.000 0.541 262 K N -0.107 120.340 120.400 0.079 0.000 2.063 262 K HA -0.206 4.114 4.320 0.000 0.000 0.208 262 K C 2.030 178.629 176.600 -0.001 0.000 1.048 262 K CA 1.671 57.973 56.287 0.026 0.000 0.928 262 K CB -0.584 31.912 32.500 -0.007 0.000 0.713 262 K HN 0.223 nan 8.250 nan 0.000 0.442 263 L N 1.369 122.573 121.223 -0.031 0.000 2.027 263 L HA -0.100 4.240 4.340 0.000 0.000 0.206 263 L C 1.939 178.803 176.870 -0.011 0.000 1.074 263 L CA 1.472 56.288 54.840 -0.040 0.000 0.745 263 L CB -0.209 41.802 42.059 -0.079 0.000 0.898 263 L HN 0.098 nan 8.230 nan 0.000 0.433 264 I N -0.193 120.388 120.570 0.018 0.000 2.394 264 I HA -0.250 3.920 4.170 0.000 0.000 0.251 264 I C 2.616 178.747 176.117 0.023 0.000 1.136 264 I CA 0.977 62.299 61.300 0.037 0.000 1.425 264 I CB -0.695 37.364 38.000 0.097 0.000 1.079 264 I HN 0.374 nan 8.210 nan 0.000 0.425 265 A N 0.761 123.602 122.820 0.034 0.000 1.892 265 A HA -0.230 4.090 4.320 0.000 0.000 0.218 265 A C 2.250 179.828 177.584 -0.010 0.000 1.188 265 A CA 1.755 53.800 52.037 0.014 0.000 0.631 265 A CB -0.453 18.560 19.000 0.021 0.000 0.822 265 A HN 0.340 nan 8.150 nan 0.000 0.447 266 E N 0.187 120.378 120.200 -0.015 0.000 2.077 266 E HA -0.128 4.222 4.350 0.000 0.000 0.193 266 E C 2.034 178.609 176.600 -0.043 0.000 0.989 266 E CA 0.962 57.345 56.400 -0.027 0.000 0.800 266 E CB -0.606 29.077 29.700 -0.028 0.000 0.746 266 E HN 0.688 nan 8.360 nan 0.000 0.452 267 L N 0.946 122.141 121.223 -0.046 0.000 2.265 267 L HA -0.116 4.225 4.340 0.000 0.000 0.215 267 L C 2.028 178.831 176.870 -0.113 0.000 1.117 267 L CA 0.801 55.595 54.840 -0.077 0.000 0.782 267 L CB -0.264 41.756 42.059 -0.065 0.000 0.914 267 L HN -0.027 nan 8.230 nan 0.000 0.441 268 S N -1.014 114.638 115.700 -0.081 0.000 2.603 268 S HA 0.038 4.508 4.470 0.000 0.000 0.220 268 S C 0.596 175.146 174.600 -0.083 0.000 0.967 268 S CA 0.314 58.461 58.200 -0.089 0.000 0.920 268 S CB -0.105 63.066 63.200 -0.047 0.000 0.773 268 S HN 0.326 nan 8.310 nan 0.000 0.529 269 K N 1.999 122.355 120.400 -0.073 0.000 2.174 269 K HA 0.301 4.621 4.320 0.000 0.000 0.275 269 K C 0.244 176.808 176.600 -0.060 0.000 1.015 269 K CA -0.297 55.958 56.287 -0.053 0.000 0.933 269 K CB 0.633 33.110 32.500 -0.039 0.000 1.025 269 K HN 0.230 nan 8.250 nan 0.000 0.463 270 E N 0.000 120.178 120.200 -0.036 0.000 2.725 270 E HA 0.000 4.350 4.350 0.000 0.000 0.291 270 E CA 0.000 56.388 56.400 -0.019 0.000 0.976 270 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 270 E HN 0.000 nan 8.360 nan 0.000 0.440