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_I 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 KLIAELSKEL G 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 0.005 0.000 1.274 2 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2 A CB 0.000 19.003 19.000 0.004 0.000 0.831 3 Q N 0.945 120.749 119.800 0.006 0.000 2.340 3 Q HA 0.661 5.001 4.340 0.000 0.000 0.268 3 Q C -0.146 175.858 176.000 0.007 0.000 1.031 3 Q CA -0.716 55.091 55.803 0.006 0.000 0.804 3 Q CB 2.282 31.024 28.738 0.007 0.000 1.286 3 Q HN 0.895 nan 8.270 nan 0.000 0.448 4 T N -2.168 112.390 114.554 0.006 0.000 2.912 4 T HA 0.598 4.948 4.350 0.000 0.000 0.280 4 T C 1.008 175.714 174.700 0.010 0.000 0.989 4 T CA 0.011 62.115 62.100 0.007 0.000 0.995 4 T CB 1.282 70.152 68.868 0.004 0.000 1.077 4 T HN 1.000 nan 8.240 nan 0.000 0.531 5 G N 1.062 109.868 108.800 0.010 0.000 2.168 5 G HA2 -0.247 3.713 3.960 0.000 0.000 0.257 5 G HA3 -0.247 3.713 3.960 0.000 0.000 0.257 5 G C 0.246 175.159 174.900 0.023 0.000 0.997 5 G CA 0.530 45.641 45.100 0.018 0.000 0.708 5 G HN 1.521 nan 8.290 nan 0.000 0.520 6 T N -2.760 111.805 114.554 0.019 0.000 2.882 6 T HA 0.551 4.901 4.350 0.000 0.000 0.287 6 T C 1.254 175.969 174.700 0.026 0.000 1.014 6 T CA 0.517 62.630 62.100 0.021 0.000 1.049 6 T CB 1.963 70.842 68.868 0.018 0.000 1.001 6 T HN 0.410 nan 8.240 nan 0.000 0.525 7 E N 1.071 121.288 120.200 0.028 0.000 2.097 7 E HA -0.278 4.072 4.350 0.000 0.000 0.196 7 E C 2.213 178.835 176.600 0.037 0.000 1.000 7 E CA 1.093 57.513 56.400 0.034 0.000 0.804 7 E CB -0.091 29.627 29.700 0.031 0.000 0.740 7 E HN 0.722 nan 8.360 nan 0.000 0.454 8 R N 0.182 120.701 120.500 0.031 0.000 2.096 8 R HA -0.113 4.227 4.340 0.000 0.000 0.235 8 R C 2.256 178.577 176.300 0.036 0.000 1.127 8 R CA 1.392 57.512 56.100 0.033 0.000 0.968 8 R CB -0.061 30.255 30.300 0.026 0.000 0.861 8 R HN 0.165 nan 8.270 nan 0.000 0.440 9 V N 1.149 121.081 119.914 0.030 0.000 2.379 9 V HA -0.192 3.928 4.120 0.000 0.000 0.245 9 V C 2.186 178.300 176.094 0.034 0.000 1.044 9 V CA 1.743 64.060 62.300 0.028 0.000 1.036 9 V CB -0.319 31.514 31.823 0.018 0.000 0.664 9 V HN 0.341 nan 8.190 nan 0.000 0.453 10 K N -0.112 120.303 120.400 0.025 0.000 2.002 10 K HA -0.160 4.160 4.320 0.000 0.000 0.209 10 K C 2.379 179.035 176.600 0.093 0.000 1.048 10 K CA 1.599 57.891 56.287 0.008 0.000 0.930 10 K CB -0.253 32.249 32.500 0.003 0.000 0.714 10 K HN 0.358 nan 8.250 nan 0.000 0.438 11 R N -0.055 120.505 120.500 0.100 0.000 2.096 11 R HA -0.081 4.259 4.340 0.000 0.000 0.235 11 R C 2.507 178.874 176.300 0.112 0.000 1.127 11 R CA 1.212 57.386 56.100 0.123 0.000 0.968 11 R CB -0.551 29.800 30.300 0.084 0.000 0.861 11 R HN 0.334 nan 8.270 nan 0.000 0.440 12 G N 1.477 110.328 108.800 0.084 0.000 2.469 12 G HA2 -0.353 3.607 3.960 0.000 0.000 0.219 12 G HA3 -0.353 3.607 3.960 0.000 0.000 0.219 12 G C 1.390 176.339 174.900 0.082 0.000 1.150 12 G CA 1.140 46.282 45.100 0.069 0.000 0.763 12 G HN 0.225 nan 8.290 nan 0.000 0.561 13 M N 1.631 121.303 119.600 0.120 0.000 2.086 13 M HA 0.177 4.657 4.480 0.000 0.000 0.261 13 M C 2.642 179.011 176.300 0.115 0.000 1.067 13 M CA 1.840 57.229 55.300 0.148 0.000 1.116 13 M CB -0.528 32.217 32.600 0.242 0.000 1.348 13 M HN 0.207 nan 8.290 nan 0.000 0.407 14 A N -0.131 122.769 122.820 0.132 0.000 1.902 14 A HA -0.144 4.176 4.320 0.000 0.000 0.217 14 A C 2.011 179.586 177.584 -0.016 0.000 1.181 14 A CA 1.821 53.810 52.037 -0.081 0.000 0.623 14 A CB -0.868 18.078 19.000 -0.090 0.000 0.818 14 A HN 0.613 nan 8.150 nan 0.000 0.443 15 E N -0.307 119.919 120.200 0.042 0.000 2.160 15 E HA -0.165 4.185 4.350 0.000 0.000 0.195 15 E C 1.731 178.360 176.600 0.048 0.000 0.991 15 E CA 1.037 57.469 56.400 0.053 0.000 0.810 15 E CB -0.368 29.362 29.700 0.050 0.000 0.742 15 E HN 0.532 nan 8.360 nan 0.000 0.466 16 M N 0.365 119.989 119.600 0.039 0.000 2.619 16 M HA -0.029 4.451 4.480 0.000 0.000 0.251 16 M C 1.455 177.773 176.300 0.030 0.000 1.106 16 M CA 0.829 56.148 55.300 0.032 0.000 1.086 16 M CB -0.230 32.389 32.600 0.031 0.000 1.465 16 M HN -0.007 nan 8.290 nan 0.000 0.506 17 Q N 0.373 120.192 119.800 0.032 0.000 2.392 17 Q HA 0.134 4.474 4.340 0.000 0.000 0.203 17 Q C 0.224 176.342 176.000 0.196 0.000 0.917 17 Q CA 0.181 56.021 55.803 0.062 0.000 0.939 17 Q CB 0.428 29.119 28.738 -0.077 0.000 1.063 17 Q HN 0.493 nan 8.270 nan 0.000 0.516 18 K N 0.162 120.654 120.400 0.154 0.000 2.469 18 K HA 0.114 4.434 4.320 0.000 0.000 0.274 18 K C 0.892 177.481 176.600 -0.018 0.000 0.983 18 K CA 0.865 57.211 56.287 0.098 0.000 0.974 18 K CB 0.213 32.749 32.500 0.060 0.000 0.913 18 K HN 0.304 nan 8.250 nan 0.000 0.493 19 G N 0.874 109.591 108.800 -0.138 0.000 2.162 19 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 19 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 19 G C 0.345 175.154 174.900 -0.151 0.000 0.976 19 G CA 0.110 45.125 45.100 -0.141 0.000 0.655 19 G HN 0.893 nan 8.290 nan 0.000 0.533 20 G N -1.801 106.903 108.800 -0.160 0.000 2.932 20 G HA2 0.767 4.727 3.960 0.000 0.000 0.283 20 G HA3 0.767 4.727 3.960 0.000 0.000 0.283 20 G C -0.886 173.930 174.900 -0.141 0.000 1.336 20 G CA -0.120 44.917 45.100 -0.105 0.000 1.056 20 G HN 0.947 nan 8.290 nan 0.000 0.522 21 V N 0.468 120.342 119.914 -0.068 0.000 2.495 21 V HA 0.451 4.571 4.120 0.000 0.000 0.298 21 V C -0.399 175.681 176.094 -0.023 0.000 1.031 21 V CA -0.482 61.787 62.300 -0.053 0.000 0.871 21 V CB 1.453 33.255 31.823 -0.034 0.000 0.988 21 V HN 0.534 nan 8.190 nan 0.000 0.432 22 I N 5.368 125.904 120.570 -0.056 0.000 2.354 22 I HA 0.490 4.660 4.170 0.000 0.000 0.292 22 I C -0.225 175.946 176.117 0.089 0.000 0.989 22 I CA -0.227 61.038 61.300 -0.058 0.000 1.188 22 I CB 1.573 39.369 38.000 -0.341 0.000 1.342 22 I HN 0.436 nan 8.210 nan 0.000 0.457 23 M N 4.784 124.460 119.600 0.127 0.000 2.294 23 M HA 0.336 4.816 4.480 0.000 0.000 0.335 23 M C -0.976 175.446 176.300 0.203 0.000 1.079 23 M CA -0.847 54.565 55.300 0.188 0.000 0.982 23 M CB 1.575 34.301 32.600 0.210 0.000 1.651 23 M HN 0.362 nan 8.290 nan 0.000 0.437 24 D N 2.737 123.266 120.400 0.216 0.000 2.390 24 D HA 0.366 5.006 4.640 0.000 0.000 0.249 24 D C -0.628 175.760 176.300 0.146 0.000 1.144 24 D CA 0.203 54.300 54.000 0.163 0.000 0.880 24 D CB 0.970 41.856 40.800 0.144 0.000 1.182 24 D HN 0.398 nan 8.370 nan 0.000 0.451 25 V N 0.049 119.985 119.914 0.037 0.000 2.971 25 V HA 0.501 4.621 4.120 0.000 0.000 0.309 25 V C 0.498 176.528 176.094 -0.107 0.000 1.130 25 V CA -0.878 61.357 62.300 -0.108 0.000 0.964 25 V CB 1.764 33.513 31.823 -0.123 0.000 1.029 25 V HN 0.534 nan 8.190 nan 0.000 0.427 26 I N -0.128 120.340 120.570 -0.171 0.000 4.139 26 I HA 0.558 4.728 4.170 0.000 0.000 0.335 26 I C 0.275 176.328 176.117 -0.107 0.000 1.327 26 I CA 0.232 61.466 61.300 -0.109 0.000 1.112 26 I CB 0.072 38.018 38.000 -0.090 0.000 1.058 26 I HN 0.886 nan 8.210 nan 0.000 0.396 27 N N 0.114 118.729 118.700 -0.142 0.000 3.020 27 N HA 0.510 5.250 4.740 0.000 0.000 0.248 27 N C 0.430 175.878 175.510 -0.104 0.000 1.480 27 N CA -0.235 52.751 53.050 -0.106 0.000 0.874 27 N CB 0.989 39.417 38.487 -0.098 0.000 1.433 27 N HN -0.126 nan 8.380 nan 0.000 0.530 28 A N -0.200 122.579 122.820 -0.068 0.000 1.940 28 A HA -0.161 4.159 4.320 0.000 0.000 0.219 28 A C 1.570 179.123 177.584 -0.051 0.000 1.176 28 A CA 1.856 53.864 52.037 -0.048 0.000 0.631 28 A CB -0.937 18.045 19.000 -0.030 0.000 0.814 28 A HN 0.746 nan 8.150 nan 0.000 0.446 29 E N -0.000 120.161 120.200 -0.064 0.000 2.072 29 E HA -0.152 4.198 4.350 0.000 0.000 0.191 29 E C 2.256 178.816 176.600 -0.068 0.000 0.985 29 E CA 1.478 57.850 56.400 -0.047 0.000 0.801 29 E CB -0.339 29.336 29.700 -0.042 0.000 0.750 29 E HN 0.756 nan 8.360 nan 0.000 0.452 30 Q N -0.141 119.532 119.800 -0.211 0.000 2.119 30 Q HA -0.066 4.274 4.340 0.000 0.000 0.201 30 Q C 2.205 178.124 176.000 -0.135 0.000 0.972 30 Q CA 1.284 56.819 55.803 -0.446 0.000 0.847 30 Q CB -0.209 27.885 28.738 -1.074 0.000 0.903 30 Q HN 0.285 nan 8.270 nan 0.000 0.433 31 A N 1.738 124.500 122.820 -0.098 0.000 1.908 31 A HA -0.226 4.094 4.320 0.000 0.000 0.218 31 A C 1.953 179.561 177.584 0.041 0.000 1.181 31 A CA 1.528 53.562 52.037 -0.007 0.000 0.627 31 A CB -0.301 18.687 19.000 -0.020 0.000 0.818 31 A HN 0.180 nan 8.150 nan 0.000 0.445 32 K N -0.608 119.810 120.400 0.030 0.000 2.057 32 K HA -0.035 4.285 4.320 0.000 0.000 0.206 32 K C 1.839 178.488 176.600 0.081 0.000 1.050 32 K CA 1.420 57.734 56.287 0.046 0.000 0.935 32 K CB -0.378 32.141 32.500 0.032 0.000 0.715 32 K HN 0.526 nan 8.250 nan 0.000 0.439 33 I N 1.281 121.925 120.570 0.124 0.000 2.163 33 I HA -0.318 3.852 4.170 0.000 0.000 0.243 33 I C 2.545 178.770 176.117 0.180 0.000 1.085 33 I CA 1.267 62.676 61.300 0.181 0.000 1.347 33 I CB -0.393 37.801 38.000 0.323 0.000 1.044 33 I HN 0.156 nan 8.210 nan 0.000 0.408 34 A N 0.175 123.134 122.820 0.231 0.000 1.877 34 A HA -0.289 4.031 4.320 0.000 0.000 0.216 34 A C 2.320 179.966 177.584 0.104 0.000 1.186 34 A CA 2.116 54.266 52.037 0.189 0.000 0.620 34 A CB -0.690 18.438 19.000 0.214 0.000 0.822 34 A HN 0.530 nan 8.150 nan 0.000 0.443 35 E N -0.038 120.211 120.200 0.083 0.000 2.072 35 E HA -0.250 4.100 4.350 0.000 0.000 0.191 35 E C 2.050 178.677 176.600 0.045 0.000 0.985 35 E CA 1.321 57.753 56.400 0.053 0.000 0.801 35 E CB -0.235 29.490 29.700 0.042 0.000 0.750 35 E HN 0.793 nan 8.360 nan 0.000 0.452 36 E N 0.128 120.359 120.200 0.051 0.000 2.204 36 E HA -0.173 4.177 4.350 0.000 0.000 0.195 36 E C 1.718 178.340 176.600 0.037 0.000 0.990 36 E CA 1.028 57.453 56.400 0.041 0.000 0.821 36 E CB -0.136 29.591 29.700 0.044 0.000 0.750 36 E HN 0.290 nan 8.360 nan 0.000 0.477 37 A N 0.476 123.322 122.820 0.044 0.000 2.167 37 A HA 0.239 4.559 4.320 0.000 0.000 0.214 37 A C 1.820 179.416 177.584 0.019 0.000 1.151 37 A CA 0.944 53.000 52.037 0.030 0.000 0.735 37 A CB -0.338 18.683 19.000 0.034 0.000 0.802 37 A HN 0.594 nan 8.150 nan 0.000 0.467 38 G N -2.144 106.669 108.800 0.022 0.000 2.138 38 G HA2 0.180 4.140 3.960 0.000 0.000 0.193 38 G HA3 0.180 4.140 3.960 0.000 0.000 0.193 38 G C 0.352 175.257 174.900 0.009 0.000 0.998 38 G CA 0.098 45.204 45.100 0.011 0.000 0.668 38 G HN 1.521 nan 8.290 nan 0.000 0.516 39 A N 0.040 122.875 122.820 0.024 0.000 2.540 39 A HA 0.556 4.876 4.320 0.000 0.000 0.239 39 A C 1.849 179.442 177.584 0.015 0.000 1.061 39 A CA 0.895 52.946 52.037 0.025 0.000 0.758 39 A CB 0.525 19.557 19.000 0.053 0.000 0.991 39 A HN 1.664 nan 8.150 nan 0.000 0.502 40 V N -0.527 119.389 119.914 0.003 0.000 3.235 40 V HA 0.509 4.629 4.120 0.000 0.000 0.259 40 V C 0.777 176.867 176.094 -0.007 0.000 1.133 40 V CA 1.134 63.434 62.300 -0.001 0.000 1.128 40 V CB -1.519 30.305 31.823 0.002 0.000 0.757 40 V HN 1.833 nan 8.190 nan 0.000 0.469 41 A N -0.100 122.716 122.820 -0.008 0.000 2.601 41 A HA 0.770 5.090 4.320 0.000 0.000 0.291 41 A C -0.901 176.699 177.584 0.027 0.000 1.075 41 A CA 0.019 52.054 52.037 -0.003 0.000 0.671 41 A CB 1.673 20.645 19.000 -0.046 0.000 1.277 41 A HN 1.305 nan 8.150 nan 0.000 0.417 42 V N -1.548 118.392 119.914 0.044 0.000 2.715 42 V HA 0.882 5.002 4.120 0.000 0.000 0.310 42 V C -0.325 175.816 176.094 0.078 0.000 1.054 42 V CA -0.739 61.602 62.300 0.069 0.000 0.928 42 V CB 1.588 33.446 31.823 0.057 0.000 1.007 42 V HN 1.225 nan 8.190 nan 0.000 0.437 43 M N 4.709 124.373 119.600 0.106 0.000 2.055 43 M HA 0.777 5.257 4.480 0.000 0.000 0.347 43 M C 0.060 176.394 176.300 0.056 0.000 1.123 43 M CA -0.467 54.894 55.300 0.102 0.000 1.035 43 M CB 0.302 32.997 32.600 0.158 0.000 1.484 43 M HN 1.139 nan 8.290 nan 0.000 0.428 44 A N 6.646 129.484 122.820 0.029 0.000 2.404 44 A HA 0.635 4.955 4.320 0.000 0.000 0.273 44 A C -0.949 176.633 177.584 -0.002 0.000 1.144 44 A CA -0.248 51.791 52.037 0.003 0.000 0.806 44 A CB -0.231 18.765 19.000 -0.006 0.000 1.080 44 A HN 0.918 nan 8.150 nan 0.000 0.509 45 L N 1.506 122.722 121.223 -0.010 0.000 2.354 45 L HA 0.443 4.783 4.340 0.000 0.000 0.264 45 L C 1.175 178.031 176.870 -0.024 0.000 1.008 45 L CA -0.498 54.334 54.840 -0.013 0.000 0.819 45 L CB 2.008 44.065 42.059 -0.004 0.000 1.339 45 L HN 0.981 nan 8.230 nan 0.000 0.420 46 E N 1.441 121.627 120.200 -0.022 0.000 2.045 46 E HA 0.055 4.405 4.350 0.000 0.000 0.190 46 E C 0.618 177.205 176.600 -0.023 0.000 0.968 46 E CA 0.301 56.686 56.400 -0.025 0.000 0.813 46 E CB 0.606 30.292 29.700 -0.023 0.000 0.780 46 E HN 0.542 nan 8.360 nan 0.000 0.455 47 R N -0.451 120.039 120.500 -0.017 0.000 2.888 47 R HA 0.397 4.737 4.340 0.000 0.000 0.264 47 R C -1.448 174.847 176.300 -0.007 0.000 1.045 47 R CA -0.761 55.331 56.100 -0.013 0.000 0.962 47 R CB 1.892 32.186 30.300 -0.011 0.000 1.210 47 R HN -0.008 nan 8.270 nan 0.000 0.479 48 V N 4.397 124.310 119.914 -0.001 0.000 2.446 48 V HA 0.123 4.243 4.120 0.000 0.000 0.276 48 V C -1.666 174.429 176.094 0.002 0.000 1.030 48 V CA -1.144 61.159 62.300 0.005 0.000 1.033 48 V CB 1.096 32.927 31.823 0.012 0.000 0.993 48 V HN 0.820 nan 8.190 nan 0.000 0.477 49 P HA -0.233 nan 4.420 nan 0.000 0.216 49 P C 1.646 178.946 177.300 0.000 0.000 1.154 49 P CA 1.945 65.043 63.100 -0.003 0.000 0.865 49 P CB 0.199 31.896 31.700 -0.006 0.000 0.789 50 A N 0.121 122.943 122.820 0.003 0.000 1.884 50 A HA -0.280 4.040 4.320 0.000 0.000 0.219 50 A C 2.086 179.672 177.584 0.004 0.000 1.197 50 A CA 2.413 54.453 52.037 0.005 0.000 0.637 50 A CB -1.528 17.478 19.000 0.009 0.000 0.827 50 A HN 0.135 nan 8.150 nan 0.000 0.450 51 D N -0.357 120.046 120.400 0.004 0.000 2.144 51 D HA -0.080 4.560 4.640 0.000 0.000 0.200 51 D C 1.914 178.214 176.300 0.001 0.000 0.978 51 D CA 1.155 55.157 54.000 0.002 0.000 0.833 51 D CB -0.283 40.519 40.800 0.002 0.000 0.961 51 D HN 0.559 nan 8.370 nan 0.000 0.470 52 I N 0.742 121.312 120.570 -0.000 0.000 2.163 52 I HA -0.207 3.963 4.170 0.000 0.000 0.240 52 I C 2.593 178.709 176.117 -0.001 0.000 1.081 52 I CA 0.985 62.284 61.300 -0.002 0.000 1.353 52 I CB -0.090 37.908 38.000 -0.003 0.000 1.054 52 I HN -0.135 nan 8.210 nan 0.000 0.407 53 R N 0.715 121.214 120.500 -0.000 0.000 2.115 53 R HA -0.045 4.295 4.340 0.000 0.000 0.226 53 R C 2.432 178.732 176.300 0.001 0.000 1.100 53 R CA 1.125 57.225 56.100 0.000 0.000 0.980 53 R CB -0.471 29.829 30.300 -0.000 0.000 0.875 53 R HN 0.364 nan 8.270 nan 0.000 0.445 54 A N 1.743 124.564 122.820 0.001 0.000 1.915 54 A HA -0.227 4.093 4.320 0.000 0.000 0.220 54 A C 2.080 179.665 177.584 0.001 0.000 1.198 54 A CA 2.157 54.195 52.037 0.002 0.000 0.647 54 A CB -0.581 18.420 19.000 0.002 0.000 0.825 54 A HN 0.393 nan 8.150 nan 0.000 0.456 55 A N -2.044 120.776 122.820 0.001 0.000 2.359 55 A HA 0.466 4.786 4.320 0.000 0.000 0.240 55 A C 1.695 179.279 177.584 0.000 0.000 1.306 55 A CA 1.003 53.040 52.037 0.000 0.000 0.898 55 A CB -1.254 17.746 19.000 -0.000 0.000 0.956 55 A HN 2.087 nan 8.150 nan 0.000 0.497 56 G N -0.531 108.270 108.800 0.001 0.000 5.064 56 G HA2 0.189 4.149 3.960 0.000 0.000 0.277 56 G HA3 0.189 4.149 3.960 0.000 0.000 0.277 56 G C 1.346 176.246 174.900 0.001 0.000 1.580 56 G CA 0.445 45.546 45.100 0.001 0.000 1.109 56 G HN 2.322 nan 8.290 nan 0.000 0.695 57 G N -0.468 108.333 108.800 0.001 0.000 2.697 57 G HA2 0.224 4.184 3.960 0.000 0.000 0.181 57 G HA3 0.224 4.184 3.960 0.000 0.000 0.181 57 G C -0.044 174.857 174.900 0.001 0.000 0.306 57 G CA 0.386 45.487 45.100 0.001 0.000 1.011 57 G HN 1.668 nan 8.290 nan 0.000 0.465 58 V N 3.344 123.259 119.914 0.002 0.000 2.406 58 V HA 0.627 4.747 4.120 0.000 0.000 0.272 58 V C 0.992 177.087 176.094 0.001 0.000 1.043 58 V CA 0.055 62.358 62.300 0.004 0.000 0.915 58 V CB 1.369 33.197 31.823 0.010 0.000 0.988 58 V HN 1.619 nan 8.190 nan 0.000 0.466 59 A N 7.012 129.832 122.820 -0.001 0.000 2.252 59 A HA 0.702 5.022 4.320 0.000 0.000 0.309 59 A C 0.268 177.847 177.584 -0.009 0.000 1.285 59 A CA -0.514 51.520 52.037 -0.006 0.000 0.900 59 A CB 0.250 19.246 19.000 -0.007 0.000 1.157 59 A HN 0.885 nan 8.150 nan 0.000 0.536 60 R N 1.730 122.219 120.500 -0.019 0.000 2.943 60 R HA 0.536 4.876 4.340 0.000 0.000 0.246 60 R C 0.208 176.476 176.300 -0.053 0.000 1.201 60 R CA -1.133 54.945 56.100 -0.037 0.000 1.056 60 R CB 0.928 31.203 30.300 -0.041 0.000 1.243 60 R HN 0.842 nan 8.270 nan 0.000 0.498 61 M N 1.627 121.174 119.600 -0.088 0.000 2.240 61 M HA 0.006 4.486 4.480 0.000 0.000 0.346 61 M C -0.223 176.042 176.300 -0.058 0.000 1.236 61 M CA 0.362 55.612 55.300 -0.083 0.000 0.986 61 M CB 0.495 33.019 32.600 -0.126 0.000 1.786 61 M HN 0.743 nan 8.290 nan 0.000 0.457 62 A N 4.228 127.021 122.820 -0.044 0.000 2.483 62 A HA 0.026 4.346 4.320 0.000 0.000 0.238 62 A C -0.047 177.517 177.584 -0.035 0.000 1.070 62 A CA -0.245 51.772 52.037 -0.035 0.000 0.770 62 A CB 0.016 18.998 19.000 -0.029 0.000 1.008 62 A HN 0.883 nan 8.150 nan 0.000 0.497 63 D N 2.222 122.605 120.400 -0.029 0.000 2.581 63 D HA 0.024 4.664 4.640 0.000 0.000 0.238 63 D C -1.466 174.819 176.300 -0.024 0.000 1.145 63 D CA -1.074 52.911 54.000 -0.025 0.000 0.866 63 D CB 0.738 41.525 40.800 -0.021 0.000 1.151 63 D HN 0.157 nan 8.370 nan 0.000 0.500 64 P HA -0.108 nan 4.420 nan 0.000 0.219 64 P C 1.226 178.516 177.300 -0.017 0.000 1.146 64 P CA 1.059 64.147 63.100 -0.020 0.000 0.808 64 P CB 0.159 31.849 31.700 -0.017 0.000 0.779 65 T N -0.341 114.203 114.554 -0.016 0.000 2.699 65 T HA -0.169 4.181 4.350 0.000 0.000 0.268 65 T C 1.719 176.408 174.700 -0.018 0.000 1.036 65 T CA 1.243 63.334 62.100 -0.015 0.000 1.147 65 T CB -0.834 68.025 68.868 -0.014 0.000 0.862 65 T HN 0.140 nan 8.240 nan 0.000 0.446 66 I N 0.646 121.203 120.570 -0.021 0.000 2.233 66 I HA -0.124 4.046 4.170 0.000 0.000 0.243 66 I C 2.513 178.616 176.117 -0.023 0.000 1.093 66 I CA 0.843 62.128 61.300 -0.025 0.000 1.380 66 I CB -0.589 37.395 38.000 -0.028 0.000 1.067 66 I HN 0.093 nan 8.210 nan 0.000 0.413 67 V N 1.019 120.920 119.914 -0.021 0.000 2.287 67 V HA -0.292 3.828 4.120 0.000 0.000 0.248 67 V C 2.401 178.485 176.094 -0.015 0.000 1.053 67 V CA 1.975 64.264 62.300 -0.019 0.000 1.027 67 V CB -0.771 31.040 31.823 -0.020 0.000 0.646 67 V HN 0.436 nan 8.190 nan 0.000 0.447 68 E N -0.163 120.028 120.200 -0.015 0.000 2.085 68 E HA -0.268 4.082 4.350 0.000 0.000 0.194 68 E C 2.273 178.866 176.600 -0.012 0.000 0.994 68 E CA 1.550 57.943 56.400 -0.012 0.000 0.801 68 E CB -0.186 29.508 29.700 -0.011 0.000 0.743 68 E HN 0.690 nan 8.360 nan 0.000 0.453 69 E N 0.280 120.471 120.200 -0.015 0.000 2.085 69 E HA -0.186 4.164 4.350 0.000 0.000 0.194 69 E C 2.205 178.795 176.600 -0.017 0.000 0.994 69 E CA 1.273 57.663 56.400 -0.016 0.000 0.801 69 E CB 0.030 29.718 29.700 -0.021 0.000 0.743 69 E HN 0.068 nan 8.360 nan 0.000 0.453 70 V N 1.024 120.926 119.914 -0.019 0.000 2.358 70 V HA -0.285 3.835 4.120 0.000 0.000 0.246 70 V C 2.274 178.363 176.094 -0.008 0.000 1.047 70 V CA 1.693 63.983 62.300 -0.018 0.000 1.035 70 V CB -0.387 31.424 31.823 -0.020 0.000 0.658 70 V HN 0.320 nan 8.190 nan 0.000 0.452 71 M N 0.200 119.797 119.600 -0.006 0.000 2.108 71 M HA -0.176 4.304 4.480 0.000 0.000 0.261 71 M C 1.970 178.269 176.300 -0.001 0.000 1.066 71 M CA 1.681 56.980 55.300 -0.002 0.000 1.107 71 M CB -0.567 32.031 32.600 -0.004 0.000 1.356 71 M HN 0.371 nan 8.290 nan 0.000 0.406 72 N N 0.292 118.990 118.700 -0.004 0.000 2.459 72 N HA -0.000 4.740 4.740 0.000 0.000 0.181 72 N C 1.391 176.900 175.510 -0.001 0.000 1.046 72 N CA 1.176 54.225 53.050 -0.002 0.000 0.904 72 N CB -0.104 38.380 38.487 -0.004 0.000 0.964 72 N HN 0.324 nan 8.380 nan 0.000 0.444 73 A N 0.169 122.988 122.820 -0.002 0.000 2.147 73 A HA 0.193 4.513 4.320 0.000 0.000 0.211 73 A C 0.932 178.519 177.584 0.005 0.000 1.160 73 A CA 0.248 52.284 52.037 -0.000 0.000 0.781 73 A CB 0.194 19.190 19.000 -0.006 0.000 0.842 73 A HN 0.078 nan 8.150 nan 0.000 0.475 74 V N -3.493 116.426 119.914 0.007 0.000 3.130 74 V HA 0.717 4.837 4.120 0.000 0.000 0.310 74 V C 0.363 176.464 176.094 0.012 0.000 1.158 74 V CA 0.132 62.440 62.300 0.013 0.000 1.029 74 V CB 1.614 33.447 31.823 0.017 0.000 1.057 74 V HN 0.445 nan 8.190 nan 0.000 0.436 75 S N 1.233 116.941 115.700 0.014 0.000 2.559 75 S HA 0.374 4.844 4.470 0.000 0.000 0.226 75 S C 0.530 175.139 174.600 0.014 0.000 1.000 75 S CA 0.165 58.373 58.200 0.013 0.000 0.948 75 S CB -0.660 62.547 63.200 0.012 0.000 0.870 75 S HN 1.050 nan 8.310 nan 0.000 0.497 76 I N -0.797 119.783 120.570 0.016 0.000 2.797 76 I HA 0.600 4.770 4.170 0.000 0.000 0.310 76 I C -2.750 173.378 176.117 0.018 0.000 0.990 76 I CA -2.908 58.402 61.300 0.017 0.000 1.228 76 I CB -0.147 37.864 38.000 0.018 0.000 1.406 76 I HN -0.208 nan 8.210 nan 0.000 0.534 77 P HA 0.087 nan 4.420 nan 0.000 0.267 77 P C -0.785 176.531 177.300 0.027 0.000 1.200 77 P CA -0.075 63.041 63.100 0.027 0.000 0.772 77 P CB 0.591 32.311 31.700 0.033 0.000 0.855 78 V N 4.110 124.042 119.914 0.030 0.000 2.409 78 V HA 0.362 4.482 4.120 0.000 0.000 0.291 78 V C 0.337 176.454 176.094 0.039 0.000 1.020 78 V CA -0.323 61.995 62.300 0.029 0.000 0.848 78 V CB 1.149 32.982 31.823 0.015 0.000 0.990 78 V HN 0.483 nan 8.190 nan 0.000 0.430 79 M N 3.564 123.196 119.600 0.053 0.000 2.573 79 M HA 0.906 5.386 4.480 0.000 0.000 0.309 79 M C -0.073 176.246 176.300 0.032 0.000 1.202 79 M CA -0.482 54.855 55.300 0.063 0.000 0.975 79 M CB 2.066 34.734 32.600 0.112 0.000 1.600 79 M HN 0.712 nan 8.290 nan 0.000 0.479 80 A N 0.953 123.777 122.820 0.005 0.000 2.610 80 A HA 0.706 5.026 4.320 0.000 0.000 0.291 80 A C -1.600 175.965 177.584 -0.031 0.000 1.086 80 A CA -0.982 51.047 52.037 -0.014 0.000 0.677 80 A CB 1.674 20.657 19.000 -0.028 0.000 1.278 80 A HN 0.775 nan 8.150 nan 0.000 0.414 81 K N 0.187 120.570 120.400 -0.029 0.000 2.123 81 K HA 0.737 5.057 4.320 0.000 0.000 0.259 81 K C -0.383 176.199 176.600 -0.030 0.000 0.960 81 K CA -0.336 55.934 56.287 -0.028 0.000 0.872 81 K CB 2.216 34.701 32.500 -0.026 0.000 1.079 81 K HN 0.913 nan 8.250 nan 0.000 0.440 82 A N 2.534 125.349 122.820 -0.008 0.000 2.374 82 A HA 0.490 4.810 4.320 0.000 0.000 0.317 82 A C -0.643 176.958 177.584 0.028 0.000 1.094 82 A CA -0.877 51.163 52.037 0.005 0.000 0.765 82 A CB 0.929 19.959 19.000 0.049 0.000 1.268 82 A HN 0.729 nan 8.150 nan 0.000 0.438 83 R N 0.751 121.268 120.500 0.028 0.000 2.590 83 R HA 0.241 4.581 4.340 0.000 0.000 0.274 83 R C -0.421 175.911 176.300 0.055 0.000 1.061 83 R CA -0.059 56.068 56.100 0.045 0.000 1.081 83 R CB 0.349 30.698 30.300 0.081 0.000 0.984 83 R HN 0.659 nan 8.270 nan 0.000 0.448 84 I N 2.085 122.644 120.570 -0.018 0.000 2.752 84 I HA -0.165 4.005 4.170 0.000 0.000 0.289 84 I C 1.476 177.553 176.117 -0.067 0.000 1.197 84 I CA 1.506 62.739 61.300 -0.111 0.000 1.432 84 I CB 0.410 38.231 38.000 -0.298 0.000 1.359 84 I HN 1.008 nan 8.210 nan 0.000 0.571 85 G N 4.240 113.014 108.800 -0.043 0.000 2.184 85 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 85 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 85 G C 0.498 175.433 174.900 0.059 0.000 0.975 85 G CA -0.137 44.970 45.100 0.013 0.000 0.642 85 G HN 0.763 nan 8.290 nan 0.000 0.536 86 H N 1.148 120.236 119.070 0.030 0.000 2.982 86 H HA 0.401 4.957 4.556 0.000 0.000 0.261 86 H C 2.008 177.391 175.328 0.092 0.000 1.603 86 H CA 0.046 56.125 56.048 0.051 0.000 1.398 86 H CB -0.451 29.334 29.762 0.038 0.000 1.693 86 H HN 0.362 nan 8.280 nan 0.000 0.535 87 I N 2.927 123.616 120.570 0.198 0.000 2.185 87 I HA -0.349 3.821 4.170 0.000 0.000 0.246 87 I C 2.098 178.405 176.117 0.318 0.000 1.088 87 I CA 1.073 62.527 61.300 0.257 0.000 1.347 87 I CB -0.035 38.051 38.000 0.143 0.000 1.041 87 I HN 0.339 nan 8.210 nan 0.000 0.415 88 V N 0.100 120.226 119.914 0.354 0.000 2.446 88 V HA -0.168 3.952 4.120 0.000 0.000 0.244 88 V C 2.295 178.521 176.094 0.220 0.000 1.039 88 V CA 1.452 63.919 62.300 0.278 0.000 1.045 88 V CB -0.592 31.376 31.823 0.241 0.000 0.681 88 V HN 0.389 nan 8.190 nan 0.000 0.459 89 E N 0.829 121.134 120.200 0.175 0.000 2.070 89 E HA -0.284 4.066 4.350 0.000 0.000 0.197 89 E C 2.349 178.983 176.600 0.056 0.000 1.004 89 E CA 1.608 57.971 56.400 -0.061 0.000 0.805 89 E CB -0.364 29.149 29.700 -0.311 0.000 0.744 89 E HN 0.590 nan 8.360 nan 0.000 0.451 90 A N 1.527 124.442 122.820 0.158 0.000 1.883 90 A HA -0.190 4.130 4.320 0.000 0.000 0.217 90 A C 2.089 179.834 177.584 0.269 0.000 1.186 90 A CA 1.236 53.383 52.037 0.183 0.000 0.624 90 A CB -0.332 18.822 19.000 0.258 0.000 0.822 90 A HN 0.029 nan 8.150 nan 0.000 0.444 91 R N -0.468 120.246 120.500 0.356 0.000 2.115 91 R HA -0.043 4.297 4.340 0.000 0.000 0.230 91 R C 2.060 178.439 176.300 0.131 0.000 1.111 91 R CA 1.241 57.500 56.100 0.266 0.000 0.976 91 R CB -1.150 29.254 30.300 0.172 0.000 0.870 91 R HN 0.451 nan 8.270 nan 0.000 0.445 92 V N 1.311 121.282 119.914 0.096 0.000 2.379 92 V HA -0.179 3.941 4.120 0.000 0.000 0.245 92 V C 2.454 178.561 176.094 0.022 0.000 1.044 92 V CA 1.349 63.676 62.300 0.044 0.000 1.036 92 V CB -0.391 31.446 31.823 0.024 0.000 0.664 92 V HN 0.178 nan 8.190 nan 0.000 0.453 93 L N -0.117 121.113 121.223 0.011 0.000 2.046 93 L HA -0.206 4.134 4.340 0.000 0.000 0.208 93 L C 2.592 179.447 176.870 -0.025 0.000 1.077 93 L CA 2.003 56.828 54.840 -0.025 0.000 0.747 93 L CB -0.560 41.462 42.059 -0.063 0.000 0.896 93 L HN 0.442 nan 8.230 nan 0.000 0.432 94 E N 0.547 120.750 120.200 0.004 0.000 2.051 94 E HA -0.264 4.086 4.350 0.000 0.000 0.192 94 E C 2.205 178.816 176.600 0.017 0.000 0.991 94 E CA 1.302 57.712 56.400 0.017 0.000 0.799 94 E CB -0.036 29.735 29.700 0.119 0.000 0.748 94 E HN 0.447 nan 8.360 nan 0.000 0.449 95 A N 0.596 123.433 122.820 0.028 0.000 2.019 95 A HA -0.145 4.175 4.320 0.000 0.000 0.219 95 A C 2.086 179.673 177.584 0.004 0.000 1.164 95 A CA 1.481 53.527 52.037 0.016 0.000 0.644 95 A CB -0.443 18.569 19.000 0.019 0.000 0.805 95 A HN 0.335 nan 8.150 nan 0.000 0.449 96 M N -1.619 117.980 119.600 -0.001 0.000 2.562 96 M HA 0.137 4.617 4.480 0.000 0.000 0.257 96 M C 1.397 177.691 176.300 -0.011 0.000 1.099 96 M CA 0.919 56.215 55.300 -0.007 0.000 1.099 96 M CB 0.175 32.768 32.600 -0.011 0.000 1.427 96 M HN 0.628 nan 8.290 nan 0.000 0.489 97 G N 0.486 109.278 108.800 -0.014 0.000 2.141 97 G HA2 -0.199 3.761 3.960 0.000 0.000 0.242 97 G HA3 -0.199 3.761 3.960 0.000 0.000 0.242 97 G C 0.107 174.991 174.900 -0.025 0.000 0.982 97 G CA -0.209 44.881 45.100 -0.017 0.000 0.662 97 G HN 0.279 nan 8.290 nan 0.000 0.527 98 V N 1.210 121.103 119.914 -0.035 0.000 2.752 98 V HA -0.002 4.118 4.120 0.000 0.000 0.306 98 V C 1.569 177.632 176.094 -0.052 0.000 1.099 98 V CA 1.284 63.559 62.300 -0.041 0.000 1.240 98 V CB 0.767 32.554 31.823 -0.060 0.000 0.887 98 V HN 0.414 nan 8.190 nan 0.000 0.499 99 D N 2.243 122.634 120.400 -0.014 0.000 2.249 99 D HA 0.027 4.667 4.640 0.000 0.000 0.205 99 D C -0.164 176.133 176.300 -0.005 0.000 0.962 99 D CA 1.443 55.447 54.000 0.005 0.000 0.860 99 D CB 0.430 41.266 40.800 0.060 0.000 0.955 99 D HN 0.597 nan 8.370 nan 0.000 0.505 100 Y N -0.372 119.860 120.300 -0.112 0.000 2.436 100 Y HA 0.307 4.857 4.550 -0.000 0.000 0.327 100 Y C -1.009 174.767 175.900 -0.207 0.000 1.138 100 Y CA -0.685 57.325 58.100 -0.151 0.000 1.042 100 Y CB 1.653 40.062 38.460 -0.085 0.000 1.302 100 Y HN -0.311 nan 8.280 nan 0.000 0.439 101 I N 3.920 124.328 120.570 -0.270 0.000 2.336 101 I HA 0.220 4.390 4.170 0.000 0.000 0.292 101 I C -0.750 175.299 176.117 -0.113 0.000 0.991 101 I CA -0.606 60.488 61.300 -0.343 0.000 1.227 101 I CB 1.197 38.697 38.000 -0.833 0.000 1.366 101 I HN 0.506 nan 8.210 nan 0.000 0.466 102 D N 6.937 127.326 120.400 -0.018 0.000 2.380 102 D HA 0.022 4.662 4.640 0.000 0.000 0.230 102 D C -0.053 176.286 176.300 0.065 0.000 1.154 102 D CA -0.208 53.809 54.000 0.029 0.000 0.859 102 D CB 0.804 41.576 40.800 -0.047 0.000 1.045 102 D HN 0.473 nan 8.370 nan 0.000 0.495 103 E N 3.022 123.326 120.200 0.174 0.000 1.858 103 E HA 0.085 4.435 4.350 0.000 0.000 0.267 103 E C -0.924 175.723 176.600 0.078 0.000 1.215 103 E CA -0.144 56.354 56.400 0.163 0.000 0.952 103 E CB 0.216 30.046 29.700 0.216 0.000 1.058 103 E HN 0.162 nan 8.360 nan 0.000 0.407 104 S N 3.503 119.221 115.700 0.030 0.000 2.442 104 S HA 0.043 4.513 4.470 0.000 0.000 0.297 104 S C 0.977 175.571 174.600 -0.009 0.000 1.131 104 S CA -0.796 57.403 58.200 -0.003 0.000 1.092 104 S CB 1.111 64.296 63.200 -0.026 0.000 0.998 104 S HN 0.660 nan 8.310 nan 0.000 0.478 105 E N 4.545 124.741 120.200 -0.007 0.000 2.472 105 E HA -0.091 4.259 4.350 0.000 0.000 0.200 105 E C 1.531 178.123 176.600 -0.013 0.000 1.046 105 E CA 1.117 57.511 56.400 -0.010 0.000 0.871 105 E CB -0.547 29.155 29.700 0.003 0.000 0.806 105 E HN 0.559 nan 8.360 nan 0.000 0.533 106 V N -1.089 118.815 119.914 -0.017 0.000 3.235 106 V HA 0.186 4.306 4.120 0.000 0.000 0.259 106 V C 1.336 177.423 176.094 -0.012 0.000 1.133 106 V CA -0.019 62.273 62.300 -0.013 0.000 1.128 106 V CB -0.470 31.344 31.823 -0.015 0.000 0.757 106 V HN 0.051 nan 8.190 nan 0.000 0.469 107 L N 1.050 122.264 121.223 -0.014 0.000 2.456 107 L HA 0.351 4.691 4.340 0.000 0.000 0.257 107 L C 0.654 177.519 176.870 -0.008 0.000 1.162 107 L CA -0.326 54.507 54.840 -0.011 0.000 0.808 107 L CB 0.824 42.876 42.059 -0.011 0.000 1.136 107 L HN 0.093 nan 8.230 nan 0.000 0.466 108 T N 2.148 116.700 114.554 -0.003 0.000 2.752 108 T HA 0.173 4.523 4.350 0.000 0.000 0.295 108 T C -2.316 172.384 174.700 0.001 0.000 0.923 108 T CA -0.931 61.169 62.100 -0.001 0.000 1.112 108 T CB 0.403 69.274 68.868 0.006 0.000 0.884 108 T HN 0.284 nan 8.240 nan 0.000 0.525 109 P HA 0.152 nan 4.420 nan 0.000 0.265 109 P C 0.183 177.478 177.300 -0.009 0.000 1.193 109 P CA -0.097 62.983 63.100 -0.032 0.000 0.765 109 P CB 0.501 32.162 31.700 -0.066 0.000 0.823 110 A N 2.511 125.337 122.820 0.010 0.000 2.095 110 A HA 0.044 4.364 4.320 0.000 0.000 0.212 110 A C 0.682 178.254 177.584 -0.019 0.000 1.162 110 A CA 0.984 53.035 52.037 0.022 0.000 0.753 110 A CB -0.092 18.956 19.000 0.080 0.000 0.840 110 A HN 0.484 nan 8.150 nan 0.000 0.468 111 D N -0.652 119.726 120.400 -0.037 0.000 2.575 111 D HA 0.285 4.925 4.640 0.000 0.000 0.250 111 D C -0.329 175.914 176.300 -0.095 0.000 1.279 111 D CA -0.231 53.749 54.000 -0.033 0.000 0.925 111 D CB 1.263 42.079 40.800 0.026 0.000 1.261 111 D HN 0.233 nan 8.370 nan 0.000 0.567 112 E N 1.553 121.690 120.200 -0.106 0.000 2.489 112 E HA 0.025 4.375 4.350 0.000 0.000 0.193 112 E C 0.540 177.016 176.600 -0.206 0.000 1.057 112 E CA 0.388 56.709 56.400 -0.131 0.000 0.866 112 E CB 0.800 30.443 29.700 -0.094 0.000 0.916 112 E HN 0.495 nan 8.360 nan 0.000 0.500 113 E N -0.905 119.087 120.200 -0.347 0.000 2.391 113 E HA 0.119 4.469 4.350 0.000 0.000 0.206 113 E C -0.613 175.507 176.600 -0.799 0.000 0.851 113 E CA 0.113 56.090 56.400 -0.704 0.000 1.059 113 E CB 0.744 29.737 29.700 -1.177 0.000 1.065 113 E HN -0.023 nan 8.360 nan 0.000 0.512 114 F N 0.314 120.277 119.950 0.022 0.000 2.557 114 F HA 0.381 4.908 4.527 -0.000 0.000 0.316 114 F C 0.254 176.079 175.800 0.042 0.000 1.141 114 F CA -1.002 57.030 58.000 0.054 0.000 0.922 114 F CB 1.103 40.117 39.000 0.022 0.000 1.194 114 F HN -0.112 nan 8.300 nan 0.000 0.443 115 H N 2.054 121.197 119.070 0.121 0.000 2.544 115 H HA 0.402 4.958 4.556 -0.000 0.000 0.365 115 H C -0.051 175.293 175.328 0.027 0.000 1.268 115 H CA -0.744 55.330 56.048 0.043 0.000 1.400 115 H CB 1.236 30.994 29.762 -0.007 0.000 1.538 115 H HN 0.424 nan 8.280 nan 0.000 0.597 116 L N 1.242 122.507 121.223 0.070 0.000 2.485 116 L HA -0.065 4.275 4.340 0.000 0.000 0.275 116 L C 1.190 178.025 176.870 -0.058 0.000 1.207 116 L CA 0.315 55.138 54.840 -0.027 0.000 0.855 116 L CB 0.021 41.951 42.059 -0.215 0.000 1.114 116 L HN 0.545 nan 8.230 nan 0.000 0.485 117 N N 2.500 121.207 118.700 0.011 0.000 2.671 117 N HA -0.002 4.738 4.740 0.000 0.000 0.274 117 N C 0.678 176.200 175.510 0.020 0.000 1.188 117 N CA -0.264 52.791 53.050 0.009 0.000 1.065 117 N CB 0.328 38.832 38.487 0.028 0.000 1.415 117 N HN 0.524 nan 8.380 nan 0.000 0.511 118 K N 1.103 121.381 120.400 -0.204 0.000 2.280 118 K HA -0.076 4.244 4.320 0.000 0.000 0.202 118 K C 1.249 177.859 176.600 0.016 0.000 1.047 118 K CA 0.685 56.728 56.287 -0.408 0.000 0.942 118 K CB 0.125 32.170 32.500 -0.758 0.000 0.739 118 K HN 0.498 nan 8.250 nan 0.000 0.457 119 N N 1.578 120.293 118.700 0.026 0.000 2.272 119 N HA -0.174 4.566 4.740 0.000 0.000 0.185 119 N C 0.967 176.531 175.510 0.089 0.000 1.014 119 N CA 1.207 54.290 53.050 0.055 0.000 0.870 119 N CB 0.027 38.528 38.487 0.023 0.000 0.975 119 N HN 0.429 nan 8.380 nan 0.000 0.433 120 E N -0.715 119.553 120.200 0.113 0.000 2.502 120 E HA -0.014 4.336 4.350 0.000 0.000 0.194 120 E C -0.254 176.331 176.600 -0.024 0.000 1.062 120 E CA 0.123 56.534 56.400 0.018 0.000 0.867 120 E CB 0.119 29.769 29.700 -0.084 0.000 0.888 120 E HN 0.346 nan 8.360 nan 0.000 0.510 121 Y N -0.277 120.058 120.300 0.059 0.000 2.403 121 Y HA 0.131 4.680 4.550 -0.000 0.000 0.323 121 Y C 1.729 177.676 175.900 0.078 0.000 1.226 121 Y CA -0.344 57.825 58.100 0.116 0.000 1.235 121 Y CB 1.145 39.790 38.460 0.309 0.000 1.248 121 Y HN -0.241 nan 8.280 nan 0.000 0.489 122 T N 0.163 114.835 114.554 0.197 0.000 2.939 122 T HA -0.024 4.326 4.350 0.000 0.000 0.254 122 T C 0.430 175.168 174.700 0.064 0.000 1.041 122 T CA 0.286 62.444 62.100 0.098 0.000 1.142 122 T CB -0.047 68.849 68.868 0.047 0.000 0.874 122 T HN 0.357 nan 8.240 nan 0.000 0.452 123 V N 4.605 124.556 119.914 0.062 0.000 2.740 123 V HA 0.215 4.335 4.120 0.000 0.000 0.303 123 V C -2.255 173.737 176.094 -0.170 0.000 1.054 123 V CA -2.022 60.215 62.300 -0.106 0.000 1.106 123 V CB 1.067 32.786 31.823 -0.173 0.000 0.957 123 V HN 0.173 nan 8.190 nan 0.000 0.486 124 P HA 0.372 nan 4.420 nan 0.000 0.279 124 P C -1.327 175.585 177.300 -0.648 0.000 1.252 124 P CA -0.167 62.627 63.100 -0.510 0.000 0.811 124 P CB 0.575 31.669 31.700 -1.010 0.000 1.035 125 F N -0.484 119.306 119.950 -0.267 0.000 2.532 125 F HA 0.463 4.990 4.527 0.000 0.000 0.321 125 F C 0.214 176.167 175.800 0.255 0.000 1.089 125 F CA -1.063 56.929 58.000 -0.014 0.000 0.926 125 F CB 2.104 41.065 39.000 -0.066 0.000 1.168 125 F HN 0.006 nan 8.300 nan 0.000 0.459 126 V N 3.204 123.382 119.914 0.441 0.000 2.483 126 V HA 0.658 4.778 4.120 0.000 0.000 0.295 126 V C -1.001 175.193 176.094 0.165 0.000 1.035 126 V CA -0.398 62.057 62.300 0.258 0.000 0.896 126 V CB 1.111 33.001 31.823 0.111 0.000 0.986 126 V HN 0.927 nan 8.190 nan 0.000 0.447 127 C N 4.158 123.521 119.300 0.105 0.000 2.889 127 C HA 0.843 5.303 4.460 0.000 0.000 0.307 127 C C 0.701 175.703 174.990 0.020 0.000 1.251 127 C CA -0.591 58.467 59.018 0.067 0.000 1.593 127 C CB 1.469 29.248 27.740 0.065 0.000 2.104 127 C HN 1.117 nan 8.230 nan 0.000 0.476 128 G N -0.147 108.657 108.800 0.006 0.000 2.476 128 G HA2 0.619 4.579 3.960 0.000 0.000 0.286 128 G HA3 0.619 4.579 3.960 0.000 0.000 0.286 128 G C -0.433 174.450 174.900 -0.027 0.000 1.177 128 G CA -0.033 45.059 45.100 -0.015 0.000 0.870 128 G HN 1.365 nan 8.290 nan 0.000 0.528 129 C N -0.374 118.898 119.300 -0.048 0.000 3.239 129 C HA 0.755 5.215 4.460 0.000 0.000 0.317 129 C C 0.605 175.487 174.990 -0.180 0.000 1.310 129 C CA -1.064 57.901 59.018 -0.088 0.000 1.371 129 C CB 1.629 29.340 27.740 -0.048 0.000 1.714 129 C HN 0.825 nan 8.230 nan 0.000 0.473 130 R N 0.490 120.843 120.500 -0.246 0.000 2.419 130 R HA 0.351 4.691 4.340 0.000 0.000 0.235 130 R C -0.633 175.602 176.300 -0.108 0.000 0.899 130 R CA 0.603 56.458 56.100 -0.409 0.000 1.048 130 R CB 0.433 30.418 30.300 -0.524 0.000 1.182 130 R HN 0.975 nan 8.270 nan 0.000 0.544 131 D N -2.152 118.211 120.400 -0.061 0.000 2.692 131 D HA 0.021 4.661 4.640 0.000 0.000 0.303 131 D C 0.170 176.462 176.300 -0.013 0.000 1.278 131 D CA -0.817 53.175 54.000 -0.013 0.000 0.852 131 D CB 0.510 41.304 40.800 -0.010 0.000 1.375 131 D HN -0.233 nan 8.370 nan 0.000 0.453 132 L N 0.748 121.970 121.223 -0.001 0.000 2.093 132 L HA 0.229 4.569 4.340 0.000 0.000 0.208 132 L C 2.141 179.005 176.870 -0.010 0.000 1.085 132 L CA 2.517 57.355 54.840 -0.002 0.000 0.755 132 L CB -1.024 41.037 42.059 0.003 0.000 0.904 132 L HN 0.763 nan 8.230 nan 0.000 0.435 133 G N -1.012 107.782 108.800 -0.010 0.000 2.491 133 G HA2 -0.368 3.592 3.960 0.000 0.000 0.218 133 G HA3 -0.368 3.592 3.960 0.000 0.000 0.218 133 G C 1.506 176.388 174.900 -0.030 0.000 1.180 133 G CA 0.899 45.991 45.100 -0.014 0.000 0.774 133 G HN 0.528 nan 8.290 nan 0.000 0.562 134 E N 0.433 120.608 120.200 -0.041 0.000 2.077 134 E HA -0.062 4.288 4.350 0.000 0.000 0.193 134 E C 2.823 179.385 176.600 -0.064 0.000 0.989 134 E CA 1.037 57.399 56.400 -0.064 0.000 0.800 134 E CB -0.283 29.373 29.700 -0.073 0.000 0.746 134 E HN 0.339 nan 8.360 nan 0.000 0.452 135 A N 0.594 123.389 122.820 -0.041 0.000 1.873 135 A HA -0.255 4.065 4.320 0.000 0.000 0.218 135 A C 2.486 180.054 177.584 -0.026 0.000 1.193 135 A CA 2.799 54.820 52.037 -0.026 0.000 0.629 135 A CB -1.436 17.560 19.000 -0.006 0.000 0.826 135 A HN 0.554 nan 8.150 nan 0.000 0.447 136 T N -2.361 112.178 114.554 -0.024 0.000 2.867 136 T HA -0.114 4.236 4.350 0.000 0.000 0.268 136 T C 1.925 176.607 174.700 -0.030 0.000 1.057 136 T CA 1.233 63.321 62.100 -0.021 0.000 1.136 136 T CB -0.343 68.516 68.868 -0.014 0.000 0.874 136 T HN 0.523 nan 8.240 nan 0.000 0.466 137 R N 0.575 121.047 120.500 -0.047 0.000 2.075 137 R HA 0.099 4.439 4.340 0.000 0.000 0.232 137 R C 2.961 179.206 176.300 -0.092 0.000 1.126 137 R CA 0.941 57.002 56.100 -0.065 0.000 0.963 137 R CB -0.167 30.083 30.300 -0.083 0.000 0.858 137 R HN 0.267 nan 8.270 nan 0.000 0.435 138 R N 0.818 121.252 120.500 -0.110 0.000 2.081 138 R HA -0.072 4.268 4.340 0.000 0.000 0.235 138 R C 2.267 178.533 176.300 -0.056 0.000 1.131 138 R CA 1.202 57.234 56.100 -0.112 0.000 0.960 138 R CB -0.690 29.554 30.300 -0.094 0.000 0.856 138 R HN 0.297 nan 8.270 nan 0.000 0.436 139 I N 0.851 121.403 120.570 -0.029 0.000 2.163 139 I HA -0.277 3.893 4.170 0.000 0.000 0.243 139 I C 2.564 178.674 176.117 -0.012 0.000 1.085 139 I CA 1.542 62.838 61.300 -0.007 0.000 1.347 139 I CB -0.537 37.465 38.000 0.002 0.000 1.044 139 I HN 0.094 nan 8.210 nan 0.000 0.408 140 A N 0.377 123.186 122.820 -0.018 0.000 1.940 140 A HA -0.247 4.073 4.320 0.000 0.000 0.219 140 A C 2.144 179.717 177.584 -0.019 0.000 1.176 140 A CA 1.847 53.876 52.037 -0.013 0.000 0.631 140 A CB -0.656 18.338 19.000 -0.011 0.000 0.814 140 A HN 0.501 nan 8.150 nan 0.000 0.446 141 E N -1.955 118.222 120.200 -0.037 0.000 2.418 141 E HA 0.181 4.531 4.350 0.000 0.000 0.197 141 E C 1.197 177.760 176.600 -0.061 0.000 1.026 141 E CA 0.420 56.792 56.400 -0.047 0.000 0.862 141 E CB -0.104 29.555 29.700 -0.069 0.000 0.799 141 E HN 0.784 nan 8.360 nan 0.000 0.518 142 G N 0.417 109.191 108.800 -0.044 0.000 2.205 142 G HA2 -0.196 3.764 3.960 0.000 0.000 0.180 142 G HA3 -0.196 3.764 3.960 0.000 0.000 0.180 142 G C 0.319 175.214 174.900 -0.009 0.000 1.004 142 G CA -0.261 44.820 45.100 -0.030 0.000 0.670 142 G HN 0.423 nan 8.290 nan 0.000 0.496 143 A N 0.444 123.260 122.820 -0.006 0.000 2.540 143 A HA 0.614 4.934 4.320 0.000 0.000 0.239 143 A C 1.331 178.982 177.584 0.111 0.000 1.061 143 A CA 1.421 53.505 52.037 0.078 0.000 0.758 143 A CB 0.402 19.440 19.000 0.064 0.000 0.991 143 A HN 0.931 nan 8.150 nan 0.000 0.502 144 S N 0.967 116.780 115.700 0.187 0.000 2.539 144 S HA 0.312 4.782 4.470 0.000 0.000 0.221 144 S C 0.233 174.965 174.600 0.221 0.000 0.987 144 S CA 0.153 58.468 58.200 0.193 0.000 0.929 144 S CB -0.210 63.107 63.200 0.195 0.000 0.832 144 S HN 0.782 nan 8.310 nan 0.000 0.492 145 M N 1.100 120.826 119.600 0.209 0.000 2.471 145 M HA 0.459 4.939 4.480 0.000 0.000 0.284 145 M C -2.420 173.931 176.300 0.086 0.000 1.203 145 M CA -0.539 54.819 55.300 0.097 0.000 0.915 145 M CB 1.461 34.024 32.600 -0.061 0.000 1.734 145 M HN 0.009 nan 8.290 nan 0.000 0.485 146 L N 2.755 124.018 121.223 0.067 0.000 2.323 146 L HA 0.763 5.103 4.340 0.000 0.000 0.265 146 L C -0.784 176.159 176.870 0.122 0.000 1.012 146 L CA -0.893 53.993 54.840 0.078 0.000 0.820 146 L CB 2.409 44.511 42.059 0.070 0.000 1.334 146 L HN 0.757 nan 8.230 nan 0.000 0.427 147 R N -1.212 119.350 120.500 0.102 0.000 2.774 147 R HA 0.583 4.923 4.340 0.000 0.000 0.272 147 R C -0.860 175.500 176.300 0.100 0.000 1.000 147 R CA -0.800 55.392 56.100 0.153 0.000 0.906 147 R CB 1.363 31.707 30.300 0.073 0.000 1.227 147 R HN 0.590 nan 8.270 nan 0.000 0.468 148 T N -0.606 114.033 114.554 0.143 0.000 2.940 148 T HA 0.098 4.448 4.350 0.000 0.000 0.309 148 T C 0.732 175.513 174.700 0.136 0.000 1.056 148 T CA -0.442 61.756 62.100 0.163 0.000 1.137 148 T CB 0.955 69.949 68.868 0.211 0.000 0.976 148 T HN 0.700 nan 8.240 nan 0.000 0.547 149 K N 2.170 122.650 120.400 0.133 0.000 2.103 149 K HA 0.124 4.444 4.320 0.000 0.000 0.204 149 K C 1.739 178.458 176.600 0.198 0.000 1.052 149 K CA 0.744 57.084 56.287 0.088 0.000 0.945 149 K CB -0.883 31.591 32.500 -0.043 0.000 0.722 149 K HN 1.014 nan 8.250 nan 0.000 0.443 150 G N 1.886 110.935 108.800 0.415 0.000 2.574 150 G HA2 -0.351 3.609 3.960 0.000 0.000 0.282 150 G HA3 -0.351 3.609 3.960 0.000 0.000 0.282 150 G C -0.436 174.545 174.900 0.136 0.000 1.257 150 G CA 0.224 45.419 45.100 0.158 0.000 0.956 150 G HN 0.397 nan 8.290 nan 0.000 0.560 151 E N 1.279 121.514 120.200 0.058 0.000 2.460 151 E HA 0.417 4.767 4.350 0.000 0.000 0.249 151 E C -2.551 174.070 176.600 0.035 0.000 0.962 151 E CA -1.931 54.495 56.400 0.045 0.000 0.787 151 E CB 1.704 31.415 29.700 0.018 0.000 1.341 151 E HN 0.393 nan 8.360 nan 0.000 0.407 152 P HA 0.089 nan 4.420 nan 0.000 0.267 152 P C 0.597 177.910 177.300 0.021 0.000 1.205 152 P CA 0.694 63.809 63.100 0.025 0.000 0.765 152 P CB 0.955 32.665 31.700 0.018 0.000 0.828 153 G N 2.692 111.505 108.800 0.022 0.000 2.176 153 G HA2 -0.268 3.692 3.960 0.000 0.000 0.252 153 G HA3 -0.268 3.692 3.960 0.000 0.000 0.252 153 G C 0.595 175.504 174.900 0.015 0.000 1.024 153 G CA 0.680 45.791 45.100 0.017 0.000 0.755 153 G HN 0.753 nan 8.290 nan 0.000 0.507 154 T N -4.490 110.074 114.554 0.017 0.000 2.955 154 T HA 0.458 4.808 4.350 0.000 0.000 0.251 154 T C 2.420 177.128 174.700 0.014 0.000 1.002 154 T CA 1.591 63.699 62.100 0.013 0.000 0.970 154 T CB 0.475 69.350 68.868 0.011 0.000 1.091 154 T HN 2.065 nan 8.240 nan 0.000 0.495 155 G N 2.057 110.869 108.800 0.020 0.000 2.168 155 G HA2 -0.276 3.684 3.960 0.000 0.000 0.263 155 G HA3 -0.276 3.684 3.960 0.000 0.000 0.263 155 G C 0.002 174.915 174.900 0.022 0.000 0.977 155 G CA 0.198 45.313 45.100 0.025 0.000 0.659 155 G HN 0.803 nan 8.290 nan 0.000 0.533 156 N N 0.329 119.037 118.700 0.013 0.000 2.420 156 N HA 0.402 5.142 4.740 0.000 0.000 0.249 156 N C 1.131 176.639 175.510 -0.002 0.000 1.033 156 N CA -0.736 52.317 53.050 0.005 0.000 0.944 156 N CB 0.778 39.264 38.487 -0.001 0.000 1.113 156 N HN 0.060 nan 8.380 nan 0.000 0.502 157 I N 4.608 125.177 120.570 -0.003 0.000 3.334 157 I HA -0.076 4.094 4.170 0.000 0.000 0.282 157 I C 1.764 177.856 176.117 -0.041 0.000 1.313 157 I CA 0.521 61.813 61.300 -0.012 0.000 1.396 157 I CB -0.227 37.772 38.000 -0.003 0.000 1.054 157 I HN 0.475 nan 8.210 nan 0.000 0.495 158 V N 0.400 120.287 119.914 -0.046 0.000 2.332 158 V HA -0.237 3.883 4.120 0.000 0.000 0.248 158 V C 2.354 178.368 176.094 -0.134 0.000 1.055 158 V CA 2.053 64.313 62.300 -0.068 0.000 1.038 158 V CB -0.278 31.516 31.823 -0.048 0.000 0.651 158 V HN 0.433 nan 8.190 nan 0.000 0.450 159 E N 0.094 120.192 120.200 -0.171 0.000 2.112 159 E HA -0.002 4.348 4.350 0.000 0.000 0.190 159 E C 2.297 178.541 176.600 -0.593 0.000 0.979 159 E CA 1.258 57.422 56.400 -0.394 0.000 0.814 159 E CB -0.685 28.866 29.700 -0.249 0.000 0.762 159 E HN 0.646 nan 8.360 nan 0.000 0.460 160 A N 1.328 124.001 122.820 -0.245 0.000 1.892 160 A HA -0.182 4.138 4.320 0.000 0.000 0.218 160 A C 2.617 180.134 177.584 -0.111 0.000 1.188 160 A CA 1.777 53.745 52.037 -0.115 0.000 0.631 160 A CB -0.856 18.135 19.000 -0.014 0.000 0.822 160 A HN 0.135 nan 8.150 nan 0.000 0.447 161 V N -0.067 119.783 119.914 -0.108 0.000 2.295 161 V HA -0.279 3.841 4.120 0.000 0.000 0.246 161 V C 2.657 178.702 176.094 -0.082 0.000 1.049 161 V CA 2.351 64.608 62.300 -0.072 0.000 1.024 161 V CB -0.815 30.975 31.823 -0.055 0.000 0.648 161 V HN 0.651 nan 8.190 nan 0.000 0.447 162 R N -0.611 119.794 120.500 -0.158 0.000 2.080 162 R HA -0.201 4.139 4.340 0.000 0.000 0.236 162 R C 2.323 178.616 176.300 -0.011 0.000 1.137 162 R CA 2.357 58.386 56.100 -0.118 0.000 0.943 162 R CB -0.381 29.813 30.300 -0.177 0.000 0.846 162 R HN 0.710 nan 8.270 nan 0.000 0.431 163 H N -0.993 118.084 119.070 0.012 0.000 2.357 163 H HA -0.116 4.440 4.556 -0.000 0.000 0.301 163 H C 2.056 177.392 175.328 0.014 0.000 1.082 163 H CA 1.278 57.334 56.048 0.014 0.000 1.342 163 H CB -0.035 29.738 29.762 0.018 0.000 1.389 163 H HN 0.165 nan 8.280 nan 0.000 0.511 164 M N 0.984 120.652 119.600 0.115 0.000 2.099 164 M HA -0.123 4.357 4.480 0.000 0.000 0.262 164 M C 2.038 178.363 176.300 0.041 0.000 1.067 164 M CA 1.474 56.812 55.300 0.064 0.000 1.124 164 M CB -0.068 32.549 32.600 0.029 0.000 1.353 164 M HN -0.004 nan 8.290 nan 0.000 0.410 165 R N -0.065 120.452 120.500 0.027 0.000 2.091 165 R HA -0.191 4.149 4.340 0.000 0.000 0.238 165 R C 2.271 178.590 176.300 0.032 0.000 1.136 165 R CA 1.725 57.837 56.100 0.021 0.000 0.959 165 R CB -0.733 29.573 30.300 0.010 0.000 0.856 165 R HN 0.327 nan 8.270 nan 0.000 0.437 166 K N 0.762 121.193 120.400 0.051 0.000 2.001 166 K HA -0.059 4.261 4.320 0.000 0.000 0.208 166 K C 2.005 178.630 176.600 0.042 0.000 1.048 166 K CA 1.229 57.546 56.287 0.051 0.000 0.932 166 K CB -0.505 32.040 32.500 0.075 0.000 0.715 166 K HN -0.081 nan 8.250 nan 0.000 0.437 167 V N 1.977 121.920 119.914 0.048 0.000 2.287 167 V HA -0.293 3.827 4.120 0.000 0.000 0.248 167 V C 1.964 178.074 176.094 0.027 0.000 1.053 167 V CA 2.213 64.534 62.300 0.035 0.000 1.027 167 V CB -0.759 31.088 31.823 0.041 0.000 0.646 167 V HN 0.396 nan 8.190 nan 0.000 0.447 168 N N 0.436 119.152 118.700 0.027 0.000 2.120 168 N HA -0.111 4.629 4.740 0.000 0.000 0.188 168 N C 1.851 177.371 175.510 0.017 0.000 1.024 168 N CA 1.691 54.753 53.050 0.019 0.000 0.852 168 N CB -0.577 37.919 38.487 0.015 0.000 1.003 168 N HN 0.505 nan 8.380 nan 0.000 0.424 169 A N 1.073 123.904 122.820 0.018 0.000 1.898 169 A HA -0.147 4.173 4.320 0.000 0.000 0.216 169 A C 2.142 179.735 177.584 0.015 0.000 1.181 169 A CA 1.226 53.273 52.037 0.016 0.000 0.620 169 A CB -0.540 18.470 19.000 0.017 0.000 0.819 169 A HN 0.329 nan 8.150 nan 0.000 0.442 170 Q N -0.496 119.314 119.800 0.016 0.000 2.119 170 Q HA -0.095 4.245 4.340 0.000 0.000 0.201 170 Q C 2.132 178.138 176.000 0.010 0.000 0.972 170 Q CA 1.496 57.307 55.803 0.014 0.000 0.847 170 Q CB -0.322 28.425 28.738 0.014 0.000 0.903 170 Q HN 0.496 nan 8.270 nan 0.000 0.433 171 V N 0.972 120.892 119.914 0.010 0.000 2.295 171 V HA -0.287 3.833 4.120 0.000 0.000 0.246 171 V C 2.211 178.308 176.094 0.006 0.000 1.049 171 V CA 1.833 64.136 62.300 0.006 0.000 1.024 171 V CB -0.528 31.300 31.823 0.009 0.000 0.648 171 V HN 0.306 nan 8.190 nan 0.000 0.447 172 R N -0.016 120.490 120.500 0.009 0.000 2.096 172 R HA -0.243 4.097 4.340 0.000 0.000 0.240 172 R C 2.477 178.782 176.300 0.008 0.000 1.139 172 R CA 2.035 58.140 56.100 0.009 0.000 0.952 172 R CB -0.403 29.903 30.300 0.010 0.000 0.854 172 R HN 0.469 nan 8.270 nan 0.000 0.436 173 K N 0.658 121.063 120.400 0.009 0.000 2.057 173 K HA -0.115 4.205 4.320 0.000 0.000 0.207 173 K C 1.975 178.579 176.600 0.007 0.000 1.049 173 K CA 1.287 57.579 56.287 0.009 0.000 0.931 173 K CB 0.056 32.562 32.500 0.011 0.000 0.714 173 K HN 0.005 nan 8.250 nan 0.000 0.440 174 V N 0.933 120.850 119.914 0.005 0.000 2.295 174 V HA -0.238 3.882 4.120 0.000 0.000 0.246 174 V C 2.354 178.445 176.094 -0.004 0.000 1.049 174 V CA 1.577 63.877 62.300 -0.001 0.000 1.024 174 V CB -0.186 31.633 31.823 -0.008 0.000 0.648 174 V HN 0.166 nan 8.190 nan 0.000 0.447 175 V N 0.322 120.234 119.914 -0.003 0.000 2.332 175 V HA -0.271 3.849 4.120 0.000 0.000 0.248 175 V C 2.513 178.607 176.094 0.001 0.000 1.055 175 V CA 2.202 64.500 62.300 -0.003 0.000 1.038 175 V CB -1.026 30.797 31.823 -0.001 0.000 0.651 175 V HN 0.581 nan 8.190 nan 0.000 0.450 176 A N -0.033 122.790 122.820 0.004 0.000 2.178 176 A HA 0.242 4.562 4.320 0.000 0.000 0.211 176 A C 1.305 178.894 177.584 0.008 0.000 1.157 176 A CA 0.395 52.436 52.037 0.006 0.000 0.780 176 A CB -0.331 18.673 19.000 0.007 0.000 0.828 176 A HN 0.658 nan 8.150 nan 0.000 0.476 177 M N -1.023 118.582 119.600 0.009 0.000 2.227 177 M HA 0.470 4.950 4.480 0.000 0.000 0.316 177 M C 0.374 176.683 176.300 0.015 0.000 1.144 177 M CA -0.190 55.118 55.300 0.013 0.000 1.121 177 M CB 0.472 33.082 32.600 0.016 0.000 1.440 177 M HN 0.050 nan 8.290 nan 0.000 0.473 178 S N 0.269 115.980 115.700 0.018 0.000 2.533 178 S HA 0.010 4.480 4.470 0.000 0.000 0.282 178 S C 0.903 175.521 174.600 0.030 0.000 1.304 178 S CA -0.049 58.164 58.200 0.021 0.000 1.063 178 S CB 0.450 63.662 63.200 0.020 0.000 0.881 178 S HN 0.980 nan 8.310 nan 0.000 0.493 179 E N 2.641 122.859 120.200 0.031 0.000 2.160 179 E HA -0.226 4.124 4.350 0.000 0.000 0.195 179 E C 1.075 177.719 176.600 0.073 0.000 0.991 179 E CA 1.771 58.197 56.400 0.044 0.000 0.810 179 E CB -0.180 29.542 29.700 0.037 0.000 0.742 179 E HN 0.933 nan 8.360 nan 0.000 0.466 180 D N 0.050 120.484 120.400 0.057 0.000 2.371 180 D HA -0.146 4.494 4.640 0.000 0.000 0.221 180 D C 0.819 177.152 176.300 0.056 0.000 0.986 180 D CA 0.664 54.699 54.000 0.058 0.000 0.899 180 D CB -0.204 40.618 40.800 0.036 0.000 0.902 180 D HN 0.370 nan 8.370 nan 0.000 0.530 181 E N -0.741 119.493 120.200 0.057 0.000 2.481 181 E HA 0.087 4.437 4.350 0.000 0.000 0.198 181 E C 1.179 177.825 176.600 0.077 0.000 1.027 181 E CA -0.345 56.087 56.400 0.052 0.000 0.900 181 E CB 0.315 30.037 29.700 0.036 0.000 0.993 181 E HN 0.068 nan 8.360 nan 0.000 0.482 182 L N 0.593 121.889 121.223 0.121 0.000 2.217 182 L HA -0.035 4.305 4.340 0.000 0.000 0.211 182 L C 2.086 179.118 176.870 0.270 0.000 1.107 182 L CA 1.333 56.272 54.840 0.165 0.000 0.783 182 L CB -0.256 41.894 42.059 0.151 0.000 0.919 182 L HN 0.239 nan 8.230 nan 0.000 0.442 183 M N -1.154 118.598 119.600 0.253 0.000 2.132 183 M HA -0.135 4.345 4.480 0.000 0.000 0.263 183 M C 2.063 178.402 176.300 0.065 0.000 1.065 183 M CA 1.925 57.290 55.300 0.108 0.000 1.122 183 M CB -0.833 31.676 32.600 -0.151 0.000 1.365 183 M HN 0.132 nan 8.290 nan 0.000 0.411 184 T N 0.049 114.630 114.554 0.046 0.000 2.788 184 T HA -0.160 4.190 4.350 0.000 0.000 0.268 184 T C 1.641 176.367 174.700 0.044 0.000 1.044 184 T CA 1.727 63.846 62.100 0.032 0.000 1.139 184 T CB -0.305 68.576 68.868 0.023 0.000 0.867 184 T HN 0.493 nan 8.240 nan 0.000 0.454 185 E N 1.501 121.737 120.200 0.060 0.000 2.077 185 E HA -0.028 4.322 4.350 0.000 0.000 0.193 185 E C 2.247 178.882 176.600 0.059 0.000 0.989 185 E CA 1.304 57.736 56.400 0.053 0.000 0.800 185 E CB -0.542 29.189 29.700 0.051 0.000 0.746 185 E HN 0.427 nan 8.360 nan 0.000 0.452 186 A N 0.920 123.799 122.820 0.098 0.000 1.902 186 A HA -0.227 4.093 4.320 0.000 0.000 0.217 186 A C 2.196 179.821 177.584 0.069 0.000 1.181 186 A CA 1.885 53.987 52.037 0.108 0.000 0.623 186 A CB -0.579 18.558 19.000 0.228 0.000 0.818 186 A HN 0.233 nan 8.150 nan 0.000 0.443 187 K N -0.564 119.869 120.400 0.055 0.000 2.057 187 K HA -0.196 4.124 4.320 0.000 0.000 0.206 187 K C 2.014 178.628 176.600 0.023 0.000 1.050 187 K CA 1.544 57.849 56.287 0.030 0.000 0.935 187 K CB -0.251 32.258 32.500 0.015 0.000 0.715 187 K HN 0.464 nan 8.250 nan 0.000 0.439 188 N N 0.783 119.497 118.700 0.024 0.000 2.104 188 N HA -0.145 4.595 4.740 0.000 0.000 0.190 188 N C 1.617 177.137 175.510 0.016 0.000 1.024 188 N CA 1.300 54.361 53.050 0.018 0.000 0.853 188 N CB -0.046 38.452 38.487 0.019 0.000 1.008 188 N HN 0.179 nan 8.380 nan 0.000 0.424 189 L N -1.450 119.785 121.223 0.019 0.000 2.418 189 L HA 0.230 4.570 4.340 0.000 0.000 0.218 189 L C 1.221 178.096 176.870 0.009 0.000 1.125 189 L CA 0.441 55.289 54.840 0.013 0.000 0.835 189 L CB -0.404 41.664 42.059 0.015 0.000 0.953 189 L HN 0.360 nan 8.230 nan 0.000 0.454 190 G N 0.813 109.622 108.800 0.015 0.000 2.221 190 G HA2 -0.247 3.713 3.960 0.000 0.000 0.265 190 G HA3 -0.247 3.713 3.960 0.000 0.000 0.265 190 G C 0.225 175.132 174.900 0.013 0.000 1.041 190 G CA 0.173 45.280 45.100 0.012 0.000 0.807 190 G HN 0.498 nan 8.290 nan 0.000 0.502 191 A N 0.216 123.050 122.820 0.024 0.000 2.301 191 A HA 0.792 5.112 4.320 0.000 0.000 0.298 191 A C -1.665 175.946 177.584 0.045 0.000 1.185 191 A CA -1.489 50.561 52.037 0.022 0.000 0.830 191 A CB 0.841 19.852 19.000 0.019 0.000 1.112 191 A HN 0.149 nan 8.150 nan 0.000 0.508 192 P HA -0.024 nan 4.420 nan 0.000 0.264 192 P C 0.197 177.545 177.300 0.079 0.000 1.193 192 P CA 0.274 63.410 63.100 0.058 0.000 0.763 192 P CB 0.204 31.922 31.700 0.031 0.000 0.810 193 Y N 4.338 124.638 120.300 -0.000 0.000 2.145 193 Y HA -0.247 4.303 4.550 0.000 0.000 0.286 193 Y C 1.907 177.808 175.900 0.002 0.000 1.145 193 Y CA 1.841 59.942 58.100 0.001 0.000 1.148 193 Y CB -0.179 38.282 38.460 0.002 0.000 0.981 193 Y HN 0.333 nan 8.280 nan 0.000 0.507 194 E N -0.263 119.923 120.200 -0.023 0.000 2.153 194 E HA -0.171 4.179 4.350 0.000 0.000 0.194 194 E C 2.158 178.676 176.600 -0.137 0.000 0.988 194 E CA 0.819 57.153 56.400 -0.111 0.000 0.811 194 E CB -0.416 29.289 29.700 0.008 0.000 0.746 194 E HN 0.401 nan 8.360 nan 0.000 0.466 195 L N 0.324 121.495 121.223 -0.086 0.000 2.072 195 L HA -0.101 4.239 4.340 0.000 0.000 0.205 195 L C 2.289 179.100 176.870 -0.098 0.000 1.079 195 L CA 0.986 55.786 54.840 -0.066 0.000 0.752 195 L CB -0.788 41.252 42.059 -0.031 0.000 0.906 195 L HN 0.105 nan 8.230 nan 0.000 0.436 196 L N -1.405 119.736 121.223 -0.136 0.000 2.046 196 L HA -0.188 4.152 4.340 0.000 0.000 0.208 196 L C 2.328 179.074 176.870 -0.206 0.000 1.077 196 L CA 1.357 56.109 54.840 -0.147 0.000 0.747 196 L CB -0.749 41.232 42.059 -0.131 0.000 0.896 196 L HN 0.208 nan 8.230 nan 0.000 0.432 197 L N -0.923 120.084 121.223 -0.361 0.000 2.042 197 L HA -0.239 4.101 4.340 0.000 0.000 0.210 197 L C 2.504 179.280 176.870 -0.156 0.000 1.076 197 L CA 1.733 56.389 54.840 -0.307 0.000 0.749 197 L CB -0.635 41.162 42.059 -0.437 0.000 0.893 197 L HN 0.370 nan 8.230 nan 0.000 0.432 198 Q N -0.555 119.167 119.800 -0.130 0.000 2.224 198 Q HA -0.115 4.225 4.340 0.000 0.000 0.203 198 Q C 2.082 178.051 176.000 -0.052 0.000 0.970 198 Q CA 1.620 57.380 55.803 -0.072 0.000 0.865 198 Q CB -0.262 28.445 28.738 -0.052 0.000 0.922 198 Q HN 0.640 nan 8.270 nan 0.000 0.445 199 I N 0.072 120.608 120.570 -0.058 0.000 2.226 199 I HA -0.291 3.879 4.170 0.000 0.000 0.245 199 I C 2.325 178.422 176.117 -0.033 0.000 1.100 199 I CA 1.418 62.696 61.300 -0.036 0.000 1.374 199 I CB -0.290 37.691 38.000 -0.033 0.000 1.057 199 I HN 0.219 nan 8.210 nan 0.000 0.413 200 K N 1.503 121.875 120.400 -0.046 0.000 2.026 200 K HA -0.210 4.110 4.320 0.000 0.000 0.208 200 K C 2.108 178.693 176.600 -0.025 0.000 1.048 200 K CA 1.558 57.824 56.287 -0.034 0.000 0.929 200 K CB 0.011 32.486 32.500 -0.041 0.000 0.713 200 K HN 0.162 nan 8.250 nan 0.000 0.439 201 K N 0.182 120.563 120.400 -0.031 0.000 2.057 201 K HA -0.123 4.197 4.320 0.000 0.000 0.207 201 K C 1.570 178.163 176.600 -0.012 0.000 1.049 201 K CA 1.652 57.926 56.287 -0.020 0.000 0.931 201 K CB -0.018 32.468 32.500 -0.023 0.000 0.714 201 K HN 0.238 nan 8.250 nan 0.000 0.440 202 D N -0.834 119.559 120.400 -0.013 0.000 2.323 202 D HA 0.008 4.648 4.640 0.000 0.000 0.209 202 D C 1.064 177.363 176.300 -0.001 0.000 0.973 202 D CA 0.966 54.963 54.000 -0.005 0.000 0.874 202 D CB 0.331 41.129 40.800 -0.003 0.000 0.930 202 D HN 0.390 nan 8.370 nan 0.000 0.521 203 G N 1.208 110.005 108.800 -0.004 0.000 2.143 203 G HA2 -0.303 3.657 3.960 0.000 0.000 0.248 203 G HA3 -0.303 3.657 3.960 0.000 0.000 0.248 203 G C 0.211 175.113 174.900 0.003 0.000 0.991 203 G CA 0.844 45.944 45.100 -0.000 0.000 0.689 203 G HN 0.549 nan 8.290 nan 0.000 0.522 204 K N -1.631 118.770 120.400 0.002 0.000 2.658 204 K HA 0.643 4.963 4.320 0.000 0.000 0.293 204 K C -0.409 176.195 176.600 0.006 0.000 1.026 204 K CA -1.377 54.915 56.287 0.007 0.000 0.871 204 K CB 0.757 33.264 32.500 0.012 0.000 1.524 204 K HN 0.120 nan 8.250 nan 0.000 0.400 205 L N 1.951 123.181 121.223 0.012 0.000 2.461 205 L HA 0.128 4.468 4.340 0.000 0.000 0.272 205 L C -1.213 175.668 176.870 0.019 0.000 1.197 205 L CA -1.402 53.447 54.840 0.015 0.000 0.836 205 L CB 0.709 42.783 42.059 0.025 0.000 1.105 205 L HN 0.672 nan 8.230 nan 0.000 0.477 206 P HA -0.012 nan 4.420 nan 0.000 0.236 206 P C -0.188 177.133 177.300 0.036 0.000 1.177 206 P CA 0.564 63.677 63.100 0.023 0.000 0.773 206 P CB 0.183 31.893 31.700 0.017 0.000 0.878 207 V N -3.962 115.978 119.914 0.044 0.000 3.001 207 V HA 0.500 4.620 4.120 0.000 0.000 0.314 207 V C 0.060 176.194 176.094 0.065 0.000 1.099 207 V CA -1.375 60.960 62.300 0.058 0.000 0.989 207 V CB 1.838 33.701 31.823 0.066 0.000 1.040 207 V HN -0.329 nan 8.190 nan 0.000 0.434 208 V N 2.656 122.615 119.914 0.074 0.000 2.673 208 V HA 0.203 4.323 4.120 0.000 0.000 0.303 208 V C 0.238 176.413 176.094 0.134 0.000 1.046 208 V CA 0.487 62.852 62.300 0.108 0.000 1.126 208 V CB 0.669 32.546 31.823 0.091 0.000 0.934 208 V HN 1.029 nan 8.190 nan 0.000 0.487 209 N N 3.885 122.699 118.700 0.191 0.000 2.531 209 N HA 0.413 5.153 4.740 0.000 0.000 0.268 209 N C -1.208 174.505 175.510 0.338 0.000 1.023 209 N CA -0.400 52.775 53.050 0.208 0.000 0.896 209 N CB 0.690 39.250 38.487 0.121 0.000 1.233 209 N HN 0.321 nan 8.380 nan 0.000 0.512 210 F N 1.294 121.293 119.950 0.081 0.000 2.377 210 F HA 0.658 5.185 4.527 -0.000 0.000 0.328 210 F C 1.039 176.919 175.800 0.134 0.000 1.094 210 F CA -1.241 56.813 58.000 0.091 0.000 1.093 210 F CB 1.152 40.241 39.000 0.149 0.000 1.214 210 F HN 0.432 nan 8.300 nan 0.000 0.518 211 A N 1.579 124.520 122.820 0.202 0.000 2.388 211 A HA 0.758 5.078 4.320 0.000 0.000 0.257 211 A C -0.595 177.161 177.584 0.287 0.000 1.095 211 A CA 0.248 52.384 52.037 0.165 0.000 0.791 211 A CB -0.067 18.954 19.000 0.036 0.000 1.029 211 A HN 1.090 nan 8.150 nan 0.000 0.489 212 A N 0.619 123.568 122.820 0.214 0.000 2.589 212 A HA 0.759 5.079 4.320 0.000 0.000 0.296 212 A C 0.221 177.869 177.584 0.107 0.000 1.062 212 A CA 0.140 52.291 52.037 0.191 0.000 0.686 212 A CB 0.614 19.672 19.000 0.095 0.000 1.282 212 A HN 2.764 nan 8.150 nan 0.000 0.404 213 G N -0.327 108.526 108.800 0.089 0.000 2.756 213 G HA2 0.471 4.431 3.960 0.000 0.000 0.272 213 G HA3 0.471 4.431 3.960 0.000 0.000 0.272 213 G C 1.160 176.090 174.900 0.051 0.000 1.128 213 G CA 1.072 46.208 45.100 0.061 0.000 1.145 213 G HN 2.925 nan 8.290 nan 0.000 0.545 214 G N -2.055 106.778 108.800 0.055 0.000 2.559 214 G HA2 0.159 4.119 3.960 0.000 0.000 0.202 214 G HA3 0.159 4.119 3.960 0.000 0.000 0.202 214 G C 0.323 175.252 174.900 0.050 0.000 0.992 214 G CA 0.271 45.395 45.100 0.041 0.000 0.764 214 G HN 1.582 nan 8.290 nan 0.000 0.525 215 V N 1.885 121.839 119.914 0.067 0.000 2.425 215 V HA 0.452 4.572 4.120 0.000 0.000 0.276 215 V C 1.339 177.494 176.094 0.101 0.000 1.017 215 V CA 1.375 63.718 62.300 0.072 0.000 1.062 215 V CB 0.824 32.692 31.823 0.074 0.000 0.997 215 V HN 0.782 nan 8.190 nan 0.000 0.476 216 A N 4.308 127.191 122.820 0.105 0.000 2.287 216 A HA 0.382 4.702 4.320 0.000 0.000 0.214 216 A C 0.980 178.714 177.584 0.249 0.000 1.228 216 A CA 0.693 52.822 52.037 0.153 0.000 0.939 216 A CB 0.442 19.500 19.000 0.097 0.000 0.992 216 A HN 0.755 nan 8.150 nan 0.000 0.502 217 T N -4.997 109.641 114.554 0.141 0.000 2.901 217 T HA 0.549 4.899 4.350 0.000 0.000 0.293 217 T C -2.596 172.083 174.700 -0.034 0.000 1.084 217 T CA -1.619 60.526 62.100 0.075 0.000 1.008 217 T CB 1.804 70.706 68.868 0.056 0.000 1.170 217 T HN -0.169 nan 8.240 nan 0.000 0.509 218 P HA -0.049 nan 4.420 nan 0.000 0.216 218 P C 1.676 178.958 177.300 -0.031 0.000 1.153 218 P CA 1.702 64.733 63.100 -0.116 0.000 0.858 218 P CB -0.260 31.352 31.700 -0.146 0.000 0.789 219 A N -0.146 122.671 122.820 -0.005 0.000 1.933 219 A HA -0.234 4.086 4.320 0.000 0.000 0.218 219 A C 1.983 179.583 177.584 0.026 0.000 1.175 219 A CA 2.072 54.127 52.037 0.029 0.000 0.628 219 A CB -1.407 17.611 19.000 0.030 0.000 0.814 219 A HN 0.103 nan 8.150 nan 0.000 0.444 220 D N 0.223 120.633 120.400 0.016 0.000 2.104 220 D HA -0.100 4.540 4.640 0.000 0.000 0.194 220 D C 2.262 178.561 176.300 -0.003 0.000 0.994 220 D CA 1.634 55.642 54.000 0.013 0.000 0.830 220 D CB -0.518 40.297 40.800 0.025 0.000 0.959 220 D HN 0.434 nan 8.370 nan 0.000 0.452 221 A N 1.181 123.995 122.820 -0.011 0.000 1.877 221 A HA -0.066 4.254 4.320 0.000 0.000 0.216 221 A C 2.355 179.906 177.584 -0.054 0.000 1.186 221 A CA 2.483 54.497 52.037 -0.038 0.000 0.620 221 A CB -0.866 18.107 19.000 -0.045 0.000 0.822 221 A HN 0.242 nan 8.150 nan 0.000 0.443 222 A N -0.462 122.360 122.820 0.003 0.000 1.908 222 A HA -0.075 4.245 4.320 0.000 0.000 0.218 222 A C 2.149 179.752 177.584 0.030 0.000 1.181 222 A CA 1.829 53.907 52.037 0.070 0.000 0.627 222 A CB -0.719 18.376 19.000 0.159 0.000 0.818 222 A HN 0.796 nan 8.150 nan 0.000 0.445 223 L N -0.921 120.320 121.223 0.029 0.000 2.013 223 L HA -0.210 4.130 4.340 0.000 0.000 0.212 223 L C 2.320 179.157 176.870 -0.055 0.000 1.073 223 L CA 2.325 57.173 54.840 0.013 0.000 0.753 223 L CB -0.489 41.576 42.059 0.010 0.000 0.890 223 L HN 0.311 nan 8.230 nan 0.000 0.432 224 M N -1.367 118.181 119.600 -0.085 0.000 2.159 224 M HA -0.156 4.324 4.480 0.000 0.000 0.263 224 M C 2.160 178.326 176.300 -0.224 0.000 1.063 224 M CA 1.491 56.721 55.300 -0.117 0.000 1.110 224 M CB -1.129 31.413 32.600 -0.096 0.000 1.374 224 M HN 0.308 nan 8.290 nan 0.000 0.411 225 M N -0.431 118.952 119.600 -0.360 0.000 2.175 225 M HA -0.162 4.318 4.480 0.000 0.000 0.264 225 M C 2.113 177.965 176.300 -0.746 0.000 1.063 225 M CA 1.477 56.353 55.300 -0.707 0.000 1.119 225 M CB -1.509 30.411 32.600 -1.134 0.000 1.377 225 M HN 0.289 nan 8.290 nan 0.000 0.415 226 Q N 0.857 120.418 119.800 -0.399 0.000 2.170 226 Q HA -0.030 4.310 4.340 0.000 0.000 0.203 226 Q C 1.653 177.624 176.000 -0.048 0.000 0.976 226 Q CA 1.318 57.085 55.803 -0.060 0.000 0.858 226 Q CB -0.336 28.488 28.738 0.143 0.000 0.907 226 Q HN 0.565 nan 8.270 nan 0.000 0.433 227 L N -1.276 119.897 121.223 -0.084 0.000 2.599 227 L HA 0.238 4.578 4.340 0.000 0.000 0.230 227 L C 1.049 177.882 176.870 -0.062 0.000 1.141 227 L CA 0.511 55.321 54.840 -0.050 0.000 0.877 227 L CB -0.098 41.937 42.059 -0.041 0.000 1.009 227 L HN 0.534 nan 8.230 nan 0.000 0.447 228 G N -0.514 108.219 108.800 -0.112 0.000 2.184 228 G HA2 -0.209 3.751 3.960 0.000 0.000 0.206 228 G HA3 -0.209 3.751 3.960 0.000 0.000 0.206 228 G C 0.437 175.271 174.900 -0.111 0.000 0.995 228 G CA -0.186 44.858 45.100 -0.092 0.000 0.651 228 G HN 0.439 nan 8.290 nan 0.000 0.511 229 A N 0.318 123.044 122.820 -0.157 0.000 2.561 229 A HA 0.455 4.775 4.320 0.000 0.000 0.234 229 A C 1.107 178.547 177.584 -0.240 0.000 1.055 229 A CA 1.050 52.985 52.037 -0.170 0.000 0.756 229 A CB 0.258 19.128 19.000 -0.217 0.000 0.986 229 A HN 0.200 nan 8.150 nan 0.000 0.505 230 D N 0.579 120.854 120.400 -0.209 0.000 2.340 230 D HA 0.319 4.959 4.640 0.000 0.000 0.220 230 D C 0.835 176.712 176.300 -0.705 0.000 1.039 230 D CA 1.629 55.482 54.000 -0.245 0.000 0.866 230 D CB 0.410 41.239 40.800 0.048 0.000 0.913 230 D HN 0.895 nan 8.370 nan 0.000 0.523 231 G N -0.945 107.158 108.800 -1.161 0.000 2.320 231 G HA2 0.305 4.265 3.960 0.000 0.000 0.297 231 G HA3 0.305 4.265 3.960 0.000 0.000 0.297 231 G C -1.944 172.199 174.900 -1.262 0.000 1.344 231 G CA -0.659 43.400 45.100 -1.735 0.000 0.851 231 G HN -0.061 nan 8.290 nan 0.000 0.567 232 V N 0.336 119.800 119.914 -0.749 0.000 2.577 232 V HA 0.613 4.733 4.120 0.000 0.000 0.303 232 V C -0.957 175.153 176.094 0.026 0.000 1.042 232 V CA -0.601 61.591 62.300 -0.180 0.000 0.872 232 V CB 1.484 33.220 31.823 -0.144 0.000 0.998 232 V HN 0.593 nan 8.190 nan 0.000 0.423 233 F N 3.836 123.904 119.950 0.196 0.000 2.394 233 F HA 0.679 5.206 4.527 0.000 0.000 0.340 233 F C 0.226 176.087 175.800 0.101 0.000 1.105 233 F CA -0.356 57.740 58.000 0.159 0.000 1.124 233 F CB 1.727 40.808 39.000 0.135 0.000 1.145 233 F HN 0.160 nan 8.300 nan 0.000 0.505 234 V N 2.164 122.244 119.914 0.277 0.000 2.876 234 V HA 0.718 4.838 4.120 0.000 0.000 0.312 234 V C 0.280 176.488 176.094 0.191 0.000 1.085 234 V CA -0.888 61.530 62.300 0.196 0.000 0.945 234 V CB 1.799 33.715 31.823 0.154 0.000 1.017 234 V HN 0.894 nan 8.190 nan 0.000 0.428 235 G N 0.976 109.866 108.800 0.150 0.000 2.537 235 G HA2 0.394 4.354 3.960 0.000 0.000 0.297 235 G HA3 0.394 4.354 3.960 0.000 0.000 0.297 235 G C 0.911 175.895 174.900 0.139 0.000 1.310 235 G CA 0.112 45.290 45.100 0.131 0.000 1.027 235 G HN 0.659 nan 8.290 nan 0.000 0.505 236 S N -0.407 115.374 115.700 0.135 0.000 2.469 236 S HA -0.095 4.375 4.470 0.000 0.000 0.238 236 S C 2.506 177.182 174.600 0.127 0.000 0.998 236 S CA 1.106 59.419 58.200 0.187 0.000 0.957 236 S CB -0.406 62.866 63.200 0.119 0.000 0.764 236 S HN 0.842 nan 8.310 nan 0.000 0.514 237 G N 2.487 111.301 108.800 0.022 0.000 2.545 237 G HA2 -0.254 3.706 3.960 0.000 0.000 0.222 237 G HA3 -0.254 3.706 3.960 0.000 0.000 0.222 237 G C 1.253 175.989 174.900 -0.273 0.000 1.126 237 G CA 0.905 45.944 45.100 -0.102 0.000 0.754 237 G HN 0.529 nan 8.290 nan 0.000 0.583 238 I N -0.308 120.099 120.570 -0.273 0.000 2.185 238 I HA -0.216 3.954 4.170 0.000 0.000 0.246 238 I C 2.206 177.967 176.117 -0.593 0.000 1.088 238 I CA 1.381 62.374 61.300 -0.511 0.000 1.347 238 I CB -0.409 37.318 38.000 -0.454 0.000 1.041 238 I HN 0.129 nan 8.210 nan 0.000 0.415 239 F N 0.630 120.530 119.950 -0.083 0.000 2.789 239 F HA 0.060 4.587 4.527 -0.000 0.000 0.300 239 F C 2.089 177.848 175.800 -0.068 0.000 1.132 239 F CA 0.446 58.415 58.000 -0.052 0.000 1.404 239 F CB -0.306 38.682 39.000 -0.020 0.000 1.114 239 F HN -0.110 nan 8.300 nan 0.000 0.584 240 K N 0.294 120.689 120.400 -0.008 0.000 2.444 240 K HA 0.066 4.386 4.320 0.000 0.000 0.193 240 K C 1.024 177.561 176.600 -0.104 0.000 1.024 240 K CA 0.236 56.499 56.287 -0.040 0.000 1.077 240 K CB 0.055 32.525 32.500 -0.049 0.000 0.833 240 K HN 0.235 nan 8.250 nan 0.000 0.517 241 S N 0.162 115.748 115.700 -0.191 0.000 2.645 241 S HA 0.088 4.558 4.470 0.000 0.000 0.266 241 S C 0.526 175.079 174.600 -0.079 0.000 1.258 241 S CA -0.632 57.454 58.200 -0.190 0.000 0.990 241 S CB 1.233 64.228 63.200 -0.342 0.000 0.967 241 S HN -0.047 nan 8.310 nan 0.000 0.556 242 D N 0.681 121.057 120.400 -0.040 0.000 2.117 242 D HA -0.029 4.611 4.640 0.000 0.000 0.197 242 D C 0.395 176.700 176.300 0.008 0.000 0.987 242 D CA 1.447 55.444 54.000 -0.005 0.000 0.829 242 D CB -0.087 40.718 40.800 0.008 0.000 0.961 242 D HN 0.555 nan 8.370 nan 0.000 0.460 243 N N -0.971 117.738 118.700 0.016 0.000 2.790 243 N HA 0.156 4.896 4.740 0.000 0.000 0.256 243 N C -2.285 173.238 175.510 0.023 0.000 1.409 243 N CA -1.776 51.291 53.050 0.028 0.000 0.799 243 N CB 1.279 39.791 38.487 0.041 0.000 1.170 243 N HN -0.218 nan 8.380 nan 0.000 0.507 244 P HA -0.165 nan 4.420 nan 0.000 0.216 244 P C 1.113 178.359 177.300 -0.089 0.000 1.157 244 P CA 1.628 64.639 63.100 -0.149 0.000 0.880 244 P CB 0.325 31.918 31.700 -0.179 0.000 0.791 245 A N -0.118 122.698 122.820 -0.006 0.000 1.892 245 A HA -0.286 4.034 4.320 0.000 0.000 0.218 245 A C 2.310 179.907 177.584 0.021 0.000 1.188 245 A CA 2.299 54.349 52.037 0.021 0.000 0.631 245 A CB -1.290 17.736 19.000 0.043 0.000 0.822 245 A HN 0.181 nan 8.150 nan 0.000 0.447 246 K N -1.944 118.477 120.400 0.035 0.000 2.062 246 K HA -0.104 4.216 4.320 0.000 0.000 0.205 246 K C 1.853 178.468 176.600 0.025 0.000 1.051 246 K CA 1.347 57.651 56.287 0.028 0.000 0.941 246 K CB -0.288 32.234 32.500 0.037 0.000 0.719 246 K HN 0.398 nan 8.250 nan 0.000 0.440 247 F N 1.363 121.268 119.950 -0.076 0.000 2.102 247 F HA -0.145 4.382 4.527 0.000 0.000 0.298 247 F C 2.127 177.872 175.800 -0.093 0.000 1.105 247 F CA 1.595 59.544 58.000 -0.085 0.000 1.239 247 F CB -0.353 38.578 39.000 -0.116 0.000 0.991 247 F HN 0.111 nan 8.300 nan 0.000 0.474 248 A N 0.017 122.896 122.820 0.099 0.000 1.883 248 A HA -0.291 4.030 4.320 0.000 0.000 0.217 248 A C 2.250 179.814 177.584 -0.034 0.000 1.186 248 A CA 2.109 54.157 52.037 0.018 0.000 0.624 248 A CB -0.918 18.066 19.000 -0.028 0.000 0.822 248 A HN 0.455 nan 8.150 nan 0.000 0.444 249 K N -0.532 119.847 120.400 -0.035 0.000 2.057 249 K HA -0.088 4.232 4.320 0.000 0.000 0.207 249 K C 2.138 178.694 176.600 -0.073 0.000 1.049 249 K CA 1.225 57.489 56.287 -0.037 0.000 0.931 249 K CB -0.313 32.174 32.500 -0.021 0.000 0.714 249 K HN 0.398 nan 8.250 nan 0.000 0.440 250 A N 1.192 123.931 122.820 -0.135 0.000 1.930 250 A HA -0.123 4.197 4.320 0.000 0.000 0.217 250 A C 1.959 179.430 177.584 -0.190 0.000 1.175 250 A CA 1.152 53.082 52.037 -0.179 0.000 0.627 250 A CB -0.441 18.393 19.000 -0.278 0.000 0.815 250 A HN 0.249 nan 8.150 nan 0.000 0.443 251 I N -0.028 120.402 120.570 -0.233 0.000 2.179 251 I HA -0.181 3.989 4.170 0.000 0.000 0.242 251 I C 2.529 178.593 176.117 -0.088 0.000 1.088 251 I CA 1.171 62.376 61.300 -0.160 0.000 1.357 251 I CB -1.471 36.465 38.000 -0.106 0.000 1.051 251 I HN 0.134 nan 8.210 nan 0.000 0.409 252 V N 1.042 120.915 119.914 -0.067 0.000 2.287 252 V HA -0.263 3.857 4.120 0.000 0.000 0.248 252 V C 2.501 178.564 176.094 -0.051 0.000 1.053 252 V CA 1.767 64.035 62.300 -0.053 0.000 1.027 252 V CB -0.663 31.139 31.823 -0.035 0.000 0.646 252 V HN 0.438 nan 8.190 nan 0.000 0.447 253 E N 0.232 120.414 120.200 -0.031 0.000 2.077 253 E HA -0.197 4.153 4.350 0.000 0.000 0.193 253 E C 2.345 178.967 176.600 0.036 0.000 0.989 253 E CA 1.298 57.712 56.400 0.023 0.000 0.800 253 E CB -0.359 29.369 29.700 0.046 0.000 0.746 253 E HN 0.598 nan 8.360 nan 0.000 0.452 254 A N 1.019 123.840 122.820 0.001 0.000 1.940 254 A HA -0.187 4.133 4.320 0.000 0.000 0.219 254 A C 2.378 179.987 177.584 0.042 0.000 1.176 254 A CA 1.939 53.988 52.037 0.020 0.000 0.631 254 A CB -0.853 18.136 19.000 -0.018 0.000 0.814 254 A HN 0.179 nan 8.150 nan 0.000 0.446 255 T N -0.443 114.103 114.554 -0.014 0.000 2.777 255 T HA -0.097 4.253 4.350 0.000 0.000 0.266 255 T C 2.013 176.721 174.700 0.013 0.000 1.040 255 T CA 1.877 63.956 62.100 -0.035 0.000 1.141 255 T CB -0.456 68.348 68.868 -0.106 0.000 0.868 255 T HN 0.555 nan 8.240 nan 0.000 0.444 256 T N 0.662 115.167 114.554 -0.082 0.000 2.737 256 T HA -0.061 4.289 4.350 0.000 0.000 0.265 256 T C 0.716 175.242 174.700 -0.291 0.000 1.038 256 T CA 1.065 63.026 62.100 -0.233 0.000 1.144 256 T CB -0.262 68.337 68.868 -0.450 0.000 0.866 256 T HN 0.544 nan 8.240 nan 0.000 0.434 257 H N 0.753 119.820 119.070 -0.005 0.000 2.423 257 H HA 0.286 4.842 4.556 0.000 0.000 0.227 257 H C 0.532 175.774 175.328 -0.143 0.000 1.596 257 H CA -0.654 55.322 56.048 -0.120 0.000 1.207 257 H CB -0.469 29.221 29.762 -0.118 0.000 1.595 257 H HN 0.424 nan 8.280 nan 0.000 0.534 258 F N -0.793 119.121 119.950 -0.060 0.000 2.780 258 F HA 0.064 4.592 4.527 0.000 0.000 0.299 258 F C 1.548 177.273 175.800 -0.125 0.000 1.146 258 F CA 0.307 58.266 58.000 -0.069 0.000 1.428 258 F CB -0.063 38.901 39.000 -0.060 0.000 1.115 258 F HN 0.138 nan 8.300 nan 0.000 0.583 259 T N -3.688 110.541 114.554 -0.543 0.000 3.134 259 T HA 0.115 4.465 4.350 0.000 0.000 0.260 259 T C 0.073 174.136 174.700 -1.061 0.000 1.027 259 T CA -0.287 61.369 62.100 -0.740 0.000 0.913 259 T CB -0.420 68.105 68.868 -0.571 0.000 1.046 259 T HN 0.185 nan 8.240 nan 0.000 0.553 260 D N 0.812 120.822 120.400 -0.651 0.000 2.485 260 D HA 0.212 4.852 4.640 0.000 0.000 0.221 260 D C 0.019 176.126 176.300 -0.321 0.000 1.112 260 D CA -0.855 52.873 54.000 -0.453 0.000 0.911 260 D CB 0.257 40.903 40.800 -0.258 0.000 1.019 260 D HN 0.200 nan 8.370 nan 0.000 0.516 261 Y N 2.246 122.527 120.300 -0.032 0.000 2.337 261 Y HA 0.010 4.560 4.550 0.000 0.000 0.293 261 Y C 2.299 178.184 175.900 -0.025 0.000 1.123 261 Y CA 0.491 58.580 58.100 -0.020 0.000 1.201 261 Y CB -0.062 38.389 38.460 -0.015 0.000 1.011 261 Y HN 0.261 nan 8.280 nan 0.000 0.545 262 K N -0.101 120.343 120.400 0.074 0.000 2.057 262 K HA -0.181 4.139 4.320 0.000 0.000 0.207 262 K C 2.049 178.646 176.600 -0.005 0.000 1.049 262 K CA 1.402 57.703 56.287 0.025 0.000 0.931 262 K CB -0.691 31.806 32.500 -0.004 0.000 0.714 262 K HN 0.246 nan 8.250 nan 0.000 0.440 263 L N 1.685 122.885 121.223 -0.039 0.000 1.994 263 L HA -0.126 4.214 4.340 0.000 0.000 0.208 263 L C 2.073 178.932 176.870 -0.019 0.000 1.071 263 L CA 1.491 56.300 54.840 -0.051 0.000 0.745 263 L CB -0.349 41.652 42.059 -0.097 0.000 0.892 263 L HN 0.073 nan 8.230 nan 0.000 0.431 264 I N -0.218 120.356 120.570 0.006 0.000 2.286 264 I HA -0.277 3.893 4.170 0.000 0.000 0.248 264 I C 2.613 178.745 176.117 0.025 0.000 1.115 264 I CA 1.055 62.371 61.300 0.027 0.000 1.392 264 I CB -0.722 37.327 38.000 0.082 0.000 1.065 264 I HN 0.384 nan 8.210 nan 0.000 0.418 265 A N 0.685 123.528 122.820 0.037 0.000 1.883 265 A HA -0.223 4.097 4.320 0.000 0.000 0.217 265 A C 2.265 179.851 177.584 0.003 0.000 1.186 265 A CA 1.735 53.786 52.037 0.023 0.000 0.624 265 A CB -0.441 18.576 19.000 0.028 0.000 0.822 265 A HN 0.351 nan 8.150 nan 0.000 0.444 266 E N 0.161 120.357 120.200 -0.005 0.000 2.072 266 E HA -0.115 4.235 4.350 0.000 0.000 0.191 266 E C 2.078 178.665 176.600 -0.023 0.000 0.985 266 E CA 0.926 57.317 56.400 -0.014 0.000 0.801 266 E CB -0.577 29.112 29.700 -0.019 0.000 0.750 266 E HN 0.688 nan 8.360 nan 0.000 0.452 267 L N 1.079 122.283 121.223 -0.031 0.000 2.127 267 L HA -0.147 4.193 4.340 0.000 0.000 0.211 267 L C 2.180 179.010 176.870 -0.065 0.000 1.089 267 L CA 1.028 55.834 54.840 -0.056 0.000 0.757 267 L CB -0.381 41.638 42.059 -0.066 0.000 0.899 267 L HN -0.005 nan 8.230 nan 0.000 0.434 268 S N -1.024 114.653 115.700 -0.038 0.000 2.555 268 S HA -0.006 4.464 4.470 0.000 0.000 0.230 268 S C 0.656 175.251 174.600 -0.010 0.000 0.978 268 S CA 0.505 58.687 58.200 -0.029 0.000 0.934 268 S CB -0.191 63.005 63.200 -0.007 0.000 0.766 268 S HN 0.346 nan 8.310 nan 0.000 0.533 269 K N 1.619 122.014 120.400 -0.009 0.000 2.270 269 K HA 0.226 4.546 4.320 0.000 0.000 0.276 269 K C -0.057 176.552 176.600 0.014 0.000 1.023 269 K CA -0.139 56.150 56.287 0.004 0.000 0.955 269 K CB 0.290 32.791 32.500 0.001 0.000 0.975 269 K HN 0.061 nan 8.250 nan 0.000 0.471 270 E N 1.417 121.632 120.200 0.026 0.000 2.257 270 E HA -0.199 4.151 4.350 0.000 0.000 0.217 270 E C -0.292 176.345 176.600 0.061 0.000 1.248 270 E CA -0.182 56.239 56.400 0.034 0.000 0.691 270 E CB -0.585 29.129 29.700 0.023 0.000 1.185 270 E HN 0.388 nan 8.360 nan 0.000 0.377 271 L N -0.377 120.900 121.223 0.090 0.000 2.537 271 L HA 0.367 4.707 4.340 0.000 0.000 0.224 271 L C 1.197 178.182 176.870 0.191 0.000 1.065 271 L CA 1.736 56.687 54.840 0.184 0.000 0.860 271 L CB 0.730 42.925 42.059 0.227 0.000 1.086 271 L HN 0.540 nan 8.230 nan 0.000 0.482 272 G N 0.000 108.851 108.800 0.085 0.000 5.446 272 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 272 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 272 G CA 0.000 45.108 45.100 0.013 0.000 0.502 272 G HN 0.000 nan 8.290 nan 0.000 0.925