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 2w4l_1_A DATA FIRST_RESID 6 DATA SEQUENCE CKKRDDYLEW PEYFMAVAFL SAQRSKDPNS QVGACIVNSE NKIVGIGYNG DATA SEQUENCE MPNGCSDDVL PWRRTAENKL DTKYPYVCHA ELNAIMNXXX XDVKGCSMYV DATA SEQUENCE ALFPCNECAK LIIQAGIKEV IFMSDKYHDS DEATAARLLF NMAGVTFRKF DATA SEQUENCE IPKCSKIVID FDSI 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 6 C HA 0.000 nan 4.460 nan 0.000 0.325 6 C C 0.000 174.993 174.990 0.004 0.000 1.270 6 C CA 0.000 59.020 59.018 0.003 0.000 1.963 6 C CB 0.000 27.741 27.740 0.002 0.000 2.134 7 K N 3.951 124.356 120.400 0.008 0.000 2.313 7 K HA 0.825 5.146 4.320 0.001 0.000 0.235 7 K C -0.158 176.451 176.600 0.015 0.000 1.035 7 K CA -0.513 55.780 56.287 0.011 0.000 0.868 7 K CB 1.038 33.547 32.500 0.014 0.000 1.232 7 K HN 1.062 nan 8.250 nan 0.000 0.459 8 K N 0.161 120.573 120.400 0.020 0.000 2.219 8 K HA 0.257 4.577 4.320 0.001 0.000 0.258 8 K C -0.119 176.517 176.600 0.060 0.000 1.008 8 K CA -0.566 55.737 56.287 0.027 0.000 0.928 8 K CB 0.371 32.880 32.500 0.016 0.000 0.983 8 K HN 0.536 nan 8.250 nan 0.000 0.484 9 R N 0.059 120.610 120.500 0.085 0.000 2.679 9 R HA 0.037 4.378 4.340 0.001 0.000 0.268 9 R C 0.978 177.400 176.300 0.204 0.000 1.044 9 R CA 0.947 57.125 56.100 0.130 0.000 1.105 9 R CB 0.166 30.566 30.300 0.166 0.000 0.989 9 R HN 0.957 nan 8.270 nan 0.000 0.447 10 D N 1.290 121.749 120.400 0.098 0.000 2.392 10 D HA -0.087 4.554 4.640 0.001 0.000 0.206 10 D C 0.680 176.885 176.300 -0.157 0.000 1.046 10 D CA 0.356 54.363 54.000 0.011 0.000 0.865 10 D CB 0.097 40.887 40.800 -0.016 0.000 0.969 10 D HN 0.719 nan 8.370 nan 0.000 0.509 11 D N -0.301 120.045 120.400 -0.089 0.000 2.427 11 D HA 0.077 4.718 4.640 0.001 0.000 0.224 11 D C 0.359 176.582 176.300 -0.130 0.000 1.157 11 D CA -0.561 53.355 54.000 -0.141 0.000 0.828 11 D CB -1.307 39.455 40.800 -0.063 0.000 0.974 11 D HN 0.659 nan 8.370 nan 0.000 0.498 12 Y N -0.533 119.747 120.300 -0.034 0.000 2.357 12 Y HA 0.388 4.939 4.550 0.001 0.000 0.340 12 Y C 0.288 176.160 175.900 -0.047 0.000 1.260 12 Y CA -1.684 56.392 58.100 -0.040 0.000 1.425 12 Y CB 0.293 38.728 38.460 -0.041 0.000 1.326 12 Y HN -0.167 nan 8.280 nan 0.000 0.580 13 L N 3.180 124.485 121.223 0.137 0.000 2.418 13 L HA 0.190 4.531 4.340 0.001 0.000 0.274 13 L C -0.250 176.696 176.870 0.126 0.000 1.135 13 L CA 0.181 55.056 54.840 0.060 0.000 0.870 13 L CB -0.067 42.022 42.059 0.050 0.000 1.154 13 L HN 0.771 nan 8.230 nan 0.000 0.462 14 E N 5.079 125.293 120.200 0.024 0.000 2.345 14 E HA 0.015 4.365 4.350 0.001 0.000 0.259 14 E C 0.483 177.062 176.600 -0.036 0.000 1.117 14 E CA -0.149 56.265 56.400 0.024 0.000 0.913 14 E CB 0.513 30.132 29.700 -0.135 0.000 1.057 14 E HN 0.802 nan 8.360 nan 0.000 0.432 15 W N 0.646 121.908 121.300 -0.063 0.000 2.363 15 W HA -0.044 4.617 4.660 0.001 0.000 0.296 15 W C -1.317 174.994 176.519 -0.347 0.000 1.212 15 W CA 0.802 57.965 57.345 -0.304 0.000 1.260 15 W CB -2.035 27.282 29.460 -0.238 0.000 1.131 15 W HN 0.419 nan 8.180 nan 0.000 0.530 16 P HA -0.141 nan 4.420 nan 0.000 0.216 16 P C 1.236 178.570 177.300 0.058 0.000 1.153 16 P CA 2.312 65.382 63.100 -0.050 0.000 0.848 16 P CB -0.069 31.554 31.700 -0.127 0.000 0.787 17 E N -1.628 118.624 120.200 0.087 0.000 2.106 17 E HA -0.186 4.164 4.350 0.001 0.000 0.192 17 E C 1.941 178.523 176.600 -0.029 0.000 0.984 17 E CA 0.857 57.333 56.400 0.127 0.000 0.806 17 E CB -1.255 28.488 29.700 0.072 0.000 0.750 17 E HN 0.304 nan 8.360 nan 0.000 0.458 18 Y N 0.240 120.415 120.300 -0.208 0.000 2.128 18 Y HA -0.254 4.297 4.550 0.001 0.000 0.284 18 Y C 1.608 177.372 175.900 -0.227 0.000 1.154 18 Y CA 1.500 59.456 58.100 -0.240 0.000 1.149 18 Y CB -0.393 37.869 38.460 -0.330 0.000 0.976 18 Y HN -0.012 nan 8.280 nan 0.000 0.505 19 F N -0.633 119.041 119.950 -0.461 0.000 2.146 19 F HA -0.183 4.344 4.527 0.001 0.000 0.298 19 F C 2.431 177.844 175.800 -0.644 0.000 1.096 19 F CA 1.589 59.143 58.000 -0.743 0.000 1.275 19 F CB -1.190 37.139 39.000 -1.118 0.000 1.008 19 F HN 0.195 nan 8.300 nan 0.000 0.480 20 M N 0.431 119.773 119.600 -0.430 0.000 2.229 20 M HA 0.025 4.505 4.480 0.001 0.000 0.264 20 M C 2.187 178.479 176.300 -0.014 0.000 1.063 20 M CA 1.556 56.724 55.300 -0.221 0.000 1.114 20 M CB -0.742 31.536 32.600 -0.536 0.000 1.387 20 M HN 0.046 nan 8.290 nan 0.000 0.420 21 A N -0.967 121.790 122.820 -0.105 0.000 1.933 21 A HA -0.093 4.227 4.320 0.001 0.000 0.218 21 A C 2.141 179.710 177.584 -0.024 0.000 1.175 21 A CA 1.887 53.901 52.037 -0.038 0.000 0.628 21 A CB -1.202 17.767 19.000 -0.052 0.000 0.814 21 A HN 0.357 nan 8.150 nan 0.000 0.444 22 V N -0.096 119.719 119.914 -0.165 0.000 2.343 22 V HA -0.267 3.854 4.120 0.001 0.000 0.247 22 V C 3.043 179.132 176.094 -0.008 0.000 1.051 22 V CA 1.922 64.146 62.300 -0.126 0.000 1.036 22 V CB -1.308 30.372 31.823 -0.239 0.000 0.654 22 V HN 0.625 nan 8.190 nan 0.000 0.451 23 A N -0.383 122.455 122.820 0.029 0.000 1.865 23 A HA -0.209 4.112 4.320 0.001 0.000 0.217 23 A C 2.076 179.686 177.584 0.043 0.000 1.191 23 A CA 1.990 54.062 52.037 0.059 0.000 0.623 23 A CB -0.821 18.237 19.000 0.097 0.000 0.826 23 A HN 0.477 nan 8.150 nan 0.000 0.444 24 F N -0.940 119.002 119.950 -0.014 0.000 2.234 24 F HA -0.106 4.421 4.527 0.001 0.000 0.299 24 F C 2.067 177.858 175.800 -0.016 0.000 1.087 24 F CA 1.168 59.166 58.000 -0.002 0.000 1.340 24 F CB -0.166 38.835 39.000 0.001 0.000 1.031 24 F HN 0.275 nan 8.300 nan 0.000 0.500 25 L N -0.763 120.539 121.223 0.130 0.000 2.027 25 L HA -0.162 4.178 4.340 0.001 0.000 0.206 25 L C 2.556 179.425 176.870 -0.002 0.000 1.074 25 L CA 1.772 56.643 54.840 0.052 0.000 0.745 25 L CB -1.095 40.985 42.059 0.036 0.000 0.898 25 L HN 0.062 nan 8.230 nan 0.000 0.433 26 S N -0.675 115.027 115.700 0.003 0.000 2.370 26 S HA -0.216 4.254 4.470 0.001 0.000 0.226 26 S C 2.176 176.723 174.600 -0.087 0.000 1.033 26 S CA 1.281 59.471 58.200 -0.016 0.000 1.011 26 S CB -0.514 62.732 63.200 0.077 0.000 0.852 26 S HN 0.654 nan 8.310 nan 0.000 0.457 27 A N 0.798 123.587 122.820 -0.052 0.000 1.978 27 A HA -0.167 4.154 4.320 0.001 0.000 0.220 27 A C 2.043 179.557 177.584 -0.117 0.000 1.170 27 A CA 1.693 53.686 52.037 -0.073 0.000 0.636 27 A CB -0.735 18.172 19.000 -0.154 0.000 0.810 27 A HN 0.740 nan 8.150 nan 0.000 0.448 28 Q N -0.810 118.926 119.800 -0.107 0.000 2.439 28 Q HA -0.108 4.232 4.340 0.001 0.000 0.211 28 Q C 1.893 177.781 176.000 -0.187 0.000 0.978 28 Q CA 0.870 56.609 55.803 -0.107 0.000 0.897 28 Q CB -0.119 28.587 28.738 -0.053 0.000 0.956 28 Q HN 0.658 nan 8.270 nan 0.000 0.483 29 R N 0.030 120.318 120.500 -0.352 0.000 2.236 29 R HA 0.056 4.396 4.340 0.001 0.000 0.208 29 R C 0.980 176.987 176.300 -0.489 0.000 1.036 29 R CA -0.004 55.773 56.100 -0.539 0.000 1.001 29 R CB 0.087 29.770 30.300 -1.028 0.000 0.896 29 R HN -0.063 nan 8.270 nan 0.000 0.464 30 S N 0.830 116.342 115.700 -0.313 0.000 2.549 30 S HA 0.023 4.493 4.470 0.001 0.000 0.286 30 S C 0.635 175.157 174.600 -0.129 0.000 1.314 30 S CA -0.103 58.077 58.200 -0.034 0.000 1.062 30 S CB 0.701 63.924 63.200 0.038 0.000 0.865 30 S HN 0.053 nan 8.310 nan 0.000 0.498 31 K N 2.028 122.339 120.400 -0.148 0.000 2.404 31 K HA 0.192 4.512 4.320 0.001 0.000 0.194 31 K C 0.062 176.074 176.600 -0.981 0.000 1.023 31 K CA -0.020 56.045 56.287 -0.371 0.000 1.094 31 K CB 0.130 32.554 32.500 -0.126 0.000 0.841 31 K HN 0.507 nan 8.250 nan 0.000 0.523 32 D N 1.544 121.340 120.400 -1.006 0.000 2.358 32 D HA 0.002 4.643 4.640 0.001 0.000 0.258 32 D C -1.558 174.431 176.300 -0.518 0.000 1.223 32 D CA -1.886 51.468 54.000 -1.077 0.000 0.886 32 D CB 1.284 41.842 40.800 -0.403 0.000 1.120 32 D HN -0.020 nan 8.370 nan 0.000 0.482 33 P HA -0.052 nan 4.420 nan 0.000 0.226 33 P C 0.221 177.455 177.300 -0.110 0.000 1.153 33 P CA 0.896 63.862 63.100 -0.223 0.000 0.777 33 P CB 0.483 32.083 31.700 -0.168 0.000 0.794 34 N N -1.444 117.210 118.700 -0.077 0.000 2.348 34 N HA 0.049 4.789 4.740 0.001 0.000 0.183 34 N C 0.058 175.573 175.510 0.008 0.000 1.094 34 N CA 0.097 53.142 53.050 -0.008 0.000 0.885 34 N CB 0.436 38.943 38.487 0.033 0.000 1.065 34 N HN -0.070 nan 8.380 nan 0.000 0.472 35 S N 0.312 116.005 115.700 -0.011 0.000 2.614 35 S HA 0.397 4.867 4.470 0.001 0.000 0.275 35 S C -1.982 172.609 174.600 -0.016 0.000 1.161 35 S CA -0.663 57.544 58.200 0.011 0.000 0.969 35 S CB 0.891 64.116 63.200 0.042 0.000 1.059 35 S HN -0.011 nan 8.310 nan 0.000 0.482 36 Q N 2.602 122.389 119.800 -0.021 0.000 2.309 36 Q HA 0.673 5.013 4.340 0.001 0.000 0.270 36 Q C -1.158 174.807 176.000 -0.058 0.000 1.023 36 Q CA -0.580 55.204 55.803 -0.032 0.000 0.758 36 Q CB 2.039 30.745 28.738 -0.054 0.000 1.247 36 Q HN 0.452 nan 8.270 nan 0.000 0.455 37 V N 0.895 120.788 119.914 -0.035 0.000 2.823 37 V HA 0.973 5.093 4.120 0.001 0.000 0.312 37 V C 0.094 176.162 176.094 -0.042 0.000 1.072 37 V CA -0.795 61.452 62.300 -0.088 0.000 0.937 37 V CB 2.276 34.065 31.823 -0.058 0.000 1.013 37 V HN 0.783 nan 8.190 nan 0.000 0.430 38 G N 1.223 109.952 108.800 -0.119 0.000 2.574 38 G HA2 0.875 4.835 3.960 0.001 0.000 0.299 38 G HA3 0.875 4.835 3.960 0.001 0.000 0.299 38 G C -1.207 173.681 174.900 -0.020 0.000 1.298 38 G CA -0.272 44.808 45.100 -0.033 0.000 0.952 38 G HN 1.187 nan 8.290 nan 0.000 0.477 39 A N -0.886 121.956 122.820 0.035 0.000 2.539 39 A HA 0.742 5.062 4.320 0.001 0.000 0.296 39 A C -1.107 176.512 177.584 0.058 0.000 1.073 39 A CA -0.597 51.470 52.037 0.049 0.000 0.700 39 A CB 1.672 20.698 19.000 0.044 0.000 1.296 39 A HN 1.748 nan 8.150 nan 0.000 0.405 40 C N 2.670 122.015 119.300 0.076 0.000 2.516 40 C HA 0.711 5.172 4.460 0.001 0.000 0.338 40 C C -1.096 173.931 174.990 0.062 0.000 1.132 40 C CA -0.521 58.530 59.018 0.054 0.000 1.310 40 C CB -0.799 26.958 27.740 0.027 0.000 1.898 40 C HN 0.692 nan 8.230 nan 0.000 0.452 41 I N 6.169 126.744 120.570 0.009 0.000 2.359 41 I HA 0.599 4.769 4.170 0.001 0.000 0.294 41 I C -0.331 175.735 176.117 -0.086 0.000 0.987 41 I CA -0.376 60.914 61.300 -0.017 0.000 1.225 41 I CB 1.662 39.653 38.000 -0.014 0.000 1.366 41 I HN 0.332 nan 8.210 nan 0.000 0.466 42 V N 5.328 125.165 119.914 -0.128 0.000 2.656 42 V HA 0.371 4.491 4.120 0.001 0.000 0.307 42 V C -0.268 175.740 176.094 -0.144 0.000 1.051 42 V CA -0.840 61.313 62.300 -0.245 0.000 0.893 42 V CB 1.935 33.402 31.823 -0.594 0.000 0.999 42 V HN 0.881 nan 8.190 nan 0.000 0.426 43 N N 2.026 120.656 118.700 -0.117 0.000 2.476 43 N HA 0.179 4.920 4.740 0.001 0.000 0.287 43 N C 1.242 176.706 175.510 -0.077 0.000 1.262 43 N CA -0.098 52.908 53.050 -0.074 0.000 0.980 43 N CB 0.403 38.861 38.487 -0.048 0.000 1.163 43 N HN 0.555 nan 8.380 nan 0.000 0.592 44 S N -1.634 114.033 115.700 -0.056 0.000 2.442 44 S HA -0.111 4.359 4.470 0.001 0.000 0.236 44 S C 0.713 175.272 174.600 -0.068 0.000 1.007 44 S CA 0.682 58.848 58.200 -0.057 0.000 0.965 44 S CB -0.448 62.729 63.200 -0.038 0.000 0.773 44 S HN 0.624 nan 8.310 nan 0.000 0.504 45 E N 1.236 121.401 120.200 -0.058 0.000 2.489 45 E HA 0.145 4.496 4.350 0.001 0.000 0.193 45 E C -0.050 176.517 176.600 -0.056 0.000 1.057 45 E CA -0.138 56.230 56.400 -0.053 0.000 0.866 45 E CB -0.506 29.176 29.700 -0.029 0.000 0.916 45 E HN 0.460 nan 8.360 nan 0.000 0.500 46 N N 1.245 119.899 118.700 -0.076 0.000 2.747 46 N HA -0.163 4.578 4.740 0.001 0.000 0.249 46 N C -0.929 174.653 175.510 0.120 0.000 1.107 46 N CA 0.812 53.857 53.050 -0.008 0.000 0.707 46 N CB -1.070 37.379 38.487 -0.063 0.000 1.054 46 N HN 0.224 nan 8.380 nan 0.000 0.555 47 K N 0.139 120.553 120.400 0.023 0.000 2.164 47 K HA 0.478 4.798 4.320 0.001 0.000 0.258 47 K C 0.375 176.973 176.600 -0.004 0.000 0.951 47 K CA -0.739 55.587 56.287 0.065 0.000 0.844 47 K CB 1.543 34.066 32.500 0.039 0.000 1.099 47 K HN 0.084 nan 8.250 nan 0.000 0.435 48 I N 3.112 123.718 120.570 0.060 0.000 2.452 48 I HA -0.047 4.124 4.170 0.001 0.000 0.287 48 I C 1.206 177.329 176.117 0.009 0.000 1.079 48 I CA -0.112 61.192 61.300 0.006 0.000 1.387 48 I CB 0.813 38.866 38.000 0.088 0.000 1.404 48 I HN 0.492 nan 8.210 nan 0.000 0.522 49 V N 2.494 122.398 119.914 -0.017 0.000 3.528 49 V HA 0.587 4.707 4.120 0.001 0.000 0.294 49 V C 0.545 176.641 176.094 0.004 0.000 1.404 49 V CA 0.129 62.426 62.300 -0.004 0.000 1.065 49 V CB 0.123 31.937 31.823 -0.015 0.000 0.904 49 V HN 0.827 nan 8.190 nan 0.000 0.435 50 G N 0.356 109.160 108.800 0.006 0.000 2.716 50 G HA2 0.654 4.615 3.960 0.001 0.000 0.299 50 G HA3 0.654 4.615 3.960 0.001 0.000 0.299 50 G C -1.647 173.267 174.900 0.023 0.000 1.450 50 G CA -0.575 44.534 45.100 0.015 0.000 0.968 50 G HN 0.210 nan 8.290 nan 0.000 0.566 51 I N 0.770 121.363 120.570 0.038 0.000 2.686 51 I HA 0.811 4.982 4.170 0.001 0.000 0.295 51 I C 0.387 176.545 176.117 0.068 0.000 1.114 51 I CA -0.790 60.543 61.300 0.056 0.000 1.038 51 I CB 2.752 40.794 38.000 0.069 0.000 1.238 51 I HN 0.803 nan 8.210 nan 0.000 0.420 52 G N 3.551 112.400 108.800 0.081 0.000 2.690 52 G HA2 0.736 4.696 3.960 0.001 0.000 0.293 52 G HA3 0.736 4.696 3.960 0.001 0.000 0.293 52 G C -1.995 172.997 174.900 0.154 0.000 1.399 52 G CA -0.548 44.591 45.100 0.066 0.000 0.890 52 G HN 0.620 nan 8.290 nan 0.000 0.485 53 Y N -0.647 119.671 120.300 0.029 0.000 2.609 53 Y HA 0.676 5.226 4.550 0.001 0.000 0.342 53 Y C -0.218 175.717 175.900 0.057 0.000 1.058 53 Y CA -1.836 56.277 58.100 0.023 0.000 1.055 53 Y CB 1.189 39.656 38.460 0.011 0.000 1.292 53 Y HN 0.557 nan 8.280 nan 0.000 0.476 54 N N 0.901 119.708 118.700 0.178 0.000 2.497 54 N HA 0.563 5.303 4.740 0.001 0.000 0.271 54 N C -0.214 175.426 175.510 0.216 0.000 1.142 54 N CA 0.515 53.654 53.050 0.149 0.000 0.965 54 N CB 1.394 39.983 38.487 0.169 0.000 1.077 54 N HN 1.241 nan 8.380 nan 0.000 0.462 55 G N 0.455 109.356 108.800 0.168 0.000 2.342 55 G HA2 0.305 4.265 3.960 0.001 0.000 0.297 55 G HA3 0.305 4.265 3.960 0.001 0.000 0.297 55 G C -0.876 174.102 174.900 0.131 0.000 1.313 55 G CA -0.831 44.439 45.100 0.282 0.000 0.830 55 G HN 0.402 nan 8.290 nan 0.000 0.506 56 M N 0.648 120.310 119.600 0.104 0.000 2.228 56 M HA 0.344 4.825 4.480 0.001 0.000 0.326 56 M C -2.029 174.257 176.300 -0.023 0.000 1.122 56 M CA -1.997 53.284 55.300 -0.032 0.000 1.161 56 M CB -0.182 32.352 32.600 -0.111 0.000 1.437 56 M HN 0.204 nan 8.290 nan 0.000 0.465 57 P HA 0.089 nan 4.420 nan 0.000 0.271 57 P C -0.645 176.640 177.300 -0.024 0.000 1.233 57 P CA -0.304 62.777 63.100 -0.032 0.000 0.789 57 P CB 0.215 31.900 31.700 -0.025 0.000 0.951 58 N N 0.602 119.288 118.700 -0.022 0.000 2.412 58 N HA 0.206 4.946 4.740 0.001 0.000 0.254 58 N C 1.564 177.068 175.510 -0.008 0.000 1.232 58 N CA 1.589 54.633 53.050 -0.010 0.000 0.880 58 N CB -0.423 38.059 38.487 -0.009 0.000 1.076 58 N HN 0.775 nan 8.380 nan 0.000 0.458 59 G N 0.193 108.992 108.800 -0.001 0.000 2.205 59 G HA2 -0.284 3.676 3.960 0.001 0.000 0.261 59 G HA3 -0.284 3.676 3.960 0.001 0.000 0.261 59 G C 0.003 174.894 174.900 -0.014 0.000 0.980 59 G CA 0.310 45.407 45.100 -0.004 0.000 0.632 59 G HN 0.669 nan 8.290 nan 0.000 0.533 60 C N 1.011 120.298 119.300 -0.021 0.000 2.341 60 C HA 0.781 5.242 4.460 0.001 0.000 0.338 60 C C 1.023 175.992 174.990 -0.034 0.000 1.257 60 C CA -0.131 58.859 59.018 -0.047 0.000 1.883 60 C CB 1.217 28.912 27.740 -0.075 0.000 2.334 60 C HN 0.582 nan 8.230 nan 0.000 0.524 61 S N 1.119 116.791 115.700 -0.047 0.000 2.537 61 S HA 0.124 4.594 4.470 0.001 0.000 0.275 61 S C 0.924 175.519 174.600 -0.008 0.000 1.272 61 S CA -0.347 57.847 58.200 -0.011 0.000 1.050 61 S CB 0.319 63.510 63.200 -0.015 0.000 0.961 61 S HN 0.749 nan 8.310 nan 0.000 0.496 62 D N 2.505 122.963 120.400 0.097 0.000 2.378 62 D HA -0.002 4.639 4.640 0.001 0.000 0.227 62 D C -0.065 176.377 176.300 0.237 0.000 1.012 62 D CA 0.686 54.837 54.000 0.251 0.000 0.905 62 D CB 0.149 41.202 40.800 0.421 0.000 0.895 62 D HN 0.631 nan 8.370 nan 0.000 0.532 63 D N 0.286 120.746 120.400 0.100 0.000 2.593 63 D HA 0.087 4.727 4.640 0.001 0.000 0.241 63 D C 1.144 177.440 176.300 -0.006 0.000 1.257 63 D CA 0.020 54.060 54.000 0.067 0.000 0.828 63 D CB 1.590 42.426 40.800 0.060 0.000 1.049 63 D HN 0.032 nan 8.370 nan 0.000 0.490 64 V N -0.174 119.700 119.914 -0.066 0.000 3.368 64 V HA 0.163 4.284 4.120 0.001 0.000 0.255 64 V C 0.557 176.523 176.094 -0.215 0.000 1.466 64 V CA 0.263 62.494 62.300 -0.115 0.000 1.095 64 V CB 1.236 32.995 31.823 -0.105 0.000 0.899 64 V HN 0.086 nan 8.190 nan 0.000 0.440 65 L N 2.728 123.761 121.223 -0.316 0.000 2.334 65 L HA 0.507 4.847 4.340 0.001 0.000 0.275 65 L C -2.332 174.252 176.870 -0.476 0.000 1.036 65 L CA -1.714 52.820 54.840 -0.509 0.000 0.807 65 L CB 1.636 43.283 42.059 -0.685 0.000 1.231 65 L HN 0.073 nan 8.230 nan 0.000 0.438 66 P HA 0.042 nan 4.420 nan 0.000 0.278 66 P C -0.630 176.501 177.300 -0.283 0.000 1.238 66 P CA -0.233 62.743 63.100 -0.206 0.000 0.794 66 P CB 0.740 32.403 31.700 -0.063 0.000 0.955 67 W N 1.442 122.730 121.300 -0.019 0.000 3.220 67 W HA 0.134 4.794 4.660 0.001 0.000 0.328 67 W C 1.179 177.669 176.519 -0.047 0.000 1.205 67 W CA -0.412 56.912 57.345 -0.035 0.000 1.773 67 W CB 0.373 29.819 29.460 -0.023 0.000 1.086 67 W HN 0.288 nan 8.180 nan 0.000 0.622 68 R N 0.292 120.890 120.500 0.162 0.000 2.641 68 R HA 0.368 4.708 4.340 0.001 0.000 0.269 68 R C 0.715 177.063 176.300 0.081 0.000 1.074 68 R CA -0.242 55.928 56.100 0.116 0.000 1.133 68 R CB 0.633 30.992 30.300 0.099 0.000 1.029 68 R HN 0.064 nan 8.270 nan 0.000 0.488 69 R N -0.116 120.454 120.500 0.117 0.000 2.223 69 R HA 0.039 4.379 4.340 0.001 0.000 0.198 69 R C 0.111 176.588 176.300 0.294 0.000 0.984 69 R CA 1.077 57.311 56.100 0.225 0.000 1.018 69 R CB 0.502 30.941 30.300 0.232 0.000 0.945 69 R HN 0.878 nan 8.270 nan 0.000 0.479 70 T N -2.013 112.642 114.554 0.168 0.000 2.900 70 T HA 0.858 5.209 4.350 0.001 0.000 0.295 70 T C -0.660 174.096 174.700 0.094 0.000 1.044 70 T CA -0.796 61.379 62.100 0.125 0.000 0.995 70 T CB 2.431 71.351 68.868 0.087 0.000 1.072 70 T HN 0.090 nan 8.240 nan 0.000 0.473 71 A N 0.651 123.517 122.820 0.077 0.000 2.566 71 A HA 0.861 5.181 4.320 0.001 0.000 0.290 71 A C 0.783 178.393 177.584 0.043 0.000 1.071 71 A CA -0.010 52.062 52.037 0.059 0.000 0.658 71 A CB -0.150 18.889 19.000 0.064 0.000 1.285 71 A HN 1.211 nan 8.150 nan 0.000 0.427 72 E N 0.414 120.634 120.200 0.033 0.000 2.051 72 E HA -0.107 4.243 4.350 0.001 0.000 0.192 72 E C 0.696 177.309 176.600 0.021 0.000 0.991 72 E CA 1.712 58.126 56.400 0.023 0.000 0.799 72 E CB -0.305 29.407 29.700 0.019 0.000 0.748 72 E HN 0.763 nan 8.360 nan 0.000 0.449 73 N N -0.041 118.675 118.700 0.027 0.000 2.426 73 N HA 0.117 4.857 4.740 0.001 0.000 0.275 73 N C 0.496 176.026 175.510 0.034 0.000 1.019 73 N CA -0.084 52.980 53.050 0.024 0.000 0.941 73 N CB 1.568 40.071 38.487 0.025 0.000 1.123 73 N HN 0.241 nan 8.380 nan 0.000 0.486 74 K N 2.672 123.084 120.400 0.020 0.000 2.160 74 K HA -0.110 4.211 4.320 0.001 0.000 0.206 74 K C 1.038 177.649 176.600 0.019 0.000 1.047 74 K CA 1.048 57.347 56.287 0.019 0.000 0.930 74 K CB 0.089 32.578 32.500 -0.018 0.000 0.720 74 K HN 0.416 nan 8.250 nan 0.000 0.450 75 L N 1.434 122.671 121.223 0.023 0.000 2.456 75 L HA -0.130 4.210 4.340 0.001 0.000 0.224 75 L C 0.988 177.967 176.870 0.182 0.000 1.148 75 L CA 1.604 56.490 54.840 0.076 0.000 0.825 75 L CB -0.338 41.770 42.059 0.083 0.000 0.937 75 L HN 0.123 nan 8.230 nan 0.000 0.450 76 D N -1.328 119.141 120.400 0.115 0.000 2.328 76 D HA 0.053 4.693 4.640 0.001 0.000 0.221 76 D C 1.031 177.396 176.300 0.108 0.000 1.072 76 D CA 0.289 54.351 54.000 0.103 0.000 0.850 76 D CB 0.345 41.184 40.800 0.064 0.000 0.922 76 D HN 0.353 nan 8.370 nan 0.000 0.516 77 T N -2.366 112.267 114.554 0.132 0.000 2.949 77 T HA 0.280 4.631 4.350 0.001 0.000 0.287 77 T C 1.204 175.950 174.700 0.076 0.000 1.034 77 T CA -0.826 61.340 62.100 0.110 0.000 1.018 77 T CB 2.290 71.282 68.868 0.207 0.000 1.135 77 T HN -0.067 nan 8.240 nan 0.000 0.532 78 K N -0.298 120.036 120.400 -0.109 0.000 2.288 78 K HA -0.090 4.231 4.320 0.001 0.000 0.201 78 K C 1.231 177.717 176.600 -0.189 0.000 1.048 78 K CA 0.981 57.159 56.287 -0.182 0.000 0.956 78 K CB -0.555 31.779 32.500 -0.277 0.000 0.746 78 K HN 0.629 nan 8.250 nan 0.000 0.461 79 Y N 1.891 122.171 120.300 -0.033 0.000 2.181 79 Y HA -0.028 4.522 4.550 0.001 0.000 0.288 79 Y C -0.528 175.241 175.900 -0.217 0.000 1.146 79 Y CA 0.538 58.588 58.100 -0.083 0.000 1.164 79 Y CB -1.442 36.980 38.460 -0.064 0.000 0.982 79 Y HN 0.188 nan 8.280 nan 0.000 0.515 80 P HA -0.132 nan 4.420 nan 0.000 0.228 80 P C 0.163 177.115 177.300 -0.581 0.000 1.151 80 P CA 1.656 64.414 63.100 -0.569 0.000 0.770 80 P CB -0.113 31.016 31.700 -0.953 0.000 0.786 81 Y N -3.054 117.190 120.300 -0.094 0.000 2.512 81 Y HA 0.213 4.764 4.550 0.001 0.000 0.268 81 Y C 1.144 176.957 175.900 -0.146 0.000 1.102 81 Y CA -0.527 57.490 58.100 -0.137 0.000 1.261 81 Y CB -0.349 37.990 38.460 -0.202 0.000 1.250 81 Y HN -0.316 nan 8.280 nan 0.000 0.506 82 V N 1.089 120.999 119.914 -0.006 0.000 2.686 82 V HA 0.193 4.314 4.120 0.001 0.000 0.295 82 V C -0.330 175.758 176.094 -0.010 0.000 1.055 82 V CA -0.633 61.663 62.300 -0.007 0.000 1.050 82 V CB 0.544 32.389 31.823 0.036 0.000 0.984 82 V HN 0.345 nan 8.190 nan 0.000 0.482 83 C N 6.522 125.833 119.300 0.018 0.000 2.295 83 C HA 0.510 4.971 4.460 0.001 0.000 0.331 83 C C 0.314 175.370 174.990 0.110 0.000 1.280 83 C CA -0.726 58.287 59.018 -0.008 0.000 1.746 83 C CB -0.400 27.321 27.740 -0.032 0.000 2.328 83 C HN 0.988 nan 8.230 nan 0.000 0.521 84 H N 0.911 119.986 119.070 0.008 0.000 2.679 84 H HA 0.213 4.770 4.556 0.001 0.000 0.369 84 H C 1.241 176.567 175.328 -0.004 0.000 1.178 84 H CA -0.000 56.059 56.048 0.019 0.000 1.419 84 H CB 0.916 30.693 29.762 0.024 0.000 1.458 84 H HN 0.841 nan 8.280 nan 0.000 0.605 85 A N 2.410 125.309 122.820 0.131 0.000 1.940 85 A HA -0.237 4.084 4.320 0.001 0.000 0.219 85 A C 2.026 179.642 177.584 0.053 0.000 1.176 85 A CA 1.891 53.965 52.037 0.062 0.000 0.631 85 A CB -0.388 18.645 19.000 0.055 0.000 0.814 85 A HN 0.801 nan 8.150 nan 0.000 0.446 86 E N -0.249 119.996 120.200 0.076 0.000 2.072 86 E HA -0.122 4.228 4.350 0.001 0.000 0.191 86 E C 1.939 178.565 176.600 0.043 0.000 0.985 86 E CA 1.035 57.470 56.400 0.058 0.000 0.801 86 E CB -0.381 29.362 29.700 0.071 0.000 0.750 86 E HN 0.626 nan 8.360 nan 0.000 0.452 87 L N 0.974 122.225 121.223 0.047 0.000 1.989 87 L HA -0.257 4.084 4.340 0.001 0.000 0.211 87 L C 1.719 178.586 176.870 -0.005 0.000 1.071 87 L CA 1.494 56.342 54.840 0.013 0.000 0.749 87 L CB -0.190 41.865 42.059 -0.007 0.000 0.890 87 L HN 0.137 nan 8.230 nan 0.000 0.431 88 N N 0.249 118.939 118.700 -0.017 0.000 2.166 88 N HA -0.154 4.586 4.740 0.001 0.000 0.186 88 N C 1.788 177.284 175.510 -0.023 0.000 1.019 88 N CA 1.509 54.530 53.050 -0.047 0.000 0.856 88 N CB -0.409 38.006 38.487 -0.119 0.000 0.993 88 N HN 0.535 nan 8.380 nan 0.000 0.426 89 A N 1.014 123.833 122.820 -0.002 0.000 1.898 89 A HA -0.030 4.291 4.320 0.001 0.000 0.216 89 A C 2.325 179.914 177.584 0.009 0.000 1.181 89 A CA 0.818 52.862 52.037 0.012 0.000 0.620 89 A CB -0.530 18.485 19.000 0.024 0.000 0.819 89 A HN 0.202 nan 8.150 nan 0.000 0.442 90 I N -0.728 119.846 120.570 0.007 0.000 2.286 90 I HA -0.216 3.954 4.170 0.001 0.000 0.245 90 I C 2.291 178.409 176.117 0.001 0.000 1.104 90 I CA 0.964 62.268 61.300 0.006 0.000 1.397 90 I CB -0.250 37.756 38.000 0.010 0.000 1.072 90 I HN 0.236 nan 8.210 nan 0.000 0.417 91 M N 0.023 119.620 119.600 -0.004 0.000 2.394 91 M HA -0.016 4.464 4.480 0.001 0.000 0.264 91 M C 0.794 177.091 176.300 -0.004 0.000 1.073 91 M CA 0.910 56.205 55.300 -0.007 0.000 1.111 91 M CB -1.435 31.156 32.600 -0.015 0.000 1.401 91 M HN 0.168 nan 8.290 nan 0.000 0.448 98 V N -2.562 117.350 119.914 -0.004 0.000 2.854 98 V HA 0.411 4.531 4.120 0.001 0.000 0.366 98 V C -0.222 175.866 176.094 -0.010 0.000 1.322 98 V CA -0.573 61.722 62.300 -0.009 0.000 1.243 98 V CB -0.330 31.488 31.823 -0.008 0.000 1.337 98 V HN 0.340 nan 8.190 nan 0.000 0.585 99 K N 1.760 122.156 120.400 -0.007 0.000 2.276 99 K HA 0.652 4.973 4.320 0.001 0.000 0.285 99 K C 1.040 177.635 176.600 -0.010 0.000 1.062 99 K CA 0.203 56.487 56.287 -0.005 0.000 0.918 99 K CB 1.156 33.655 32.500 -0.001 0.000 1.055 99 K HN 0.749 nan 8.250 nan 0.000 0.477 100 G N 1.888 110.681 108.800 -0.012 0.000 2.130 100 G HA2 -0.228 3.732 3.960 0.001 0.000 0.216 100 G HA3 -0.228 3.732 3.960 0.001 0.000 0.216 100 G C 0.147 175.031 174.900 -0.027 0.000 0.999 100 G CA -0.477 44.613 45.100 -0.016 0.000 0.686 100 G HN 0.610 nan 8.290 nan 0.000 0.515 101 C N 0.106 119.387 119.300 -0.031 0.000 2.354 101 C HA 0.906 5.367 4.460 0.001 0.000 0.381 101 C C 0.891 175.847 174.990 -0.056 0.000 1.240 101 C CA -0.205 58.786 59.018 -0.044 0.000 2.089 101 C CB 1.663 29.378 27.740 -0.041 0.000 2.234 101 C HN 0.571 nan 8.230 nan 0.000 0.544 102 S N 0.771 116.430 115.700 -0.069 0.000 2.513 102 S HA 0.622 5.093 4.470 0.001 0.000 0.299 102 S C -0.790 173.751 174.600 -0.098 0.000 1.087 102 S CA -0.404 57.733 58.200 -0.105 0.000 1.012 102 S CB 1.407 64.535 63.200 -0.120 0.000 1.044 102 S HN 0.734 nan 8.310 nan 0.000 0.485 103 M N 3.372 122.888 119.600 -0.140 0.000 2.167 103 M HA 0.465 4.945 4.480 0.001 0.000 0.333 103 M C -2.025 174.189 176.300 -0.143 0.000 1.030 103 M CA -0.600 54.655 55.300 -0.075 0.000 0.963 103 M CB 0.661 33.228 32.600 -0.055 0.000 1.589 103 M HN 0.692 nan 8.290 nan 0.000 0.431 104 Y N 4.511 124.783 120.300 -0.046 0.000 2.336 104 Y HA 0.499 5.049 4.550 0.001 0.000 0.335 104 Y C 0.061 175.957 175.900 -0.007 0.000 1.046 104 Y CA -0.485 57.594 58.100 -0.034 0.000 1.198 104 Y CB 0.965 39.390 38.460 -0.058 0.000 1.182 104 Y HN 0.487 nan 8.280 nan 0.000 0.502 105 V N -0.272 119.726 119.914 0.140 0.000 2.841 105 V HA 0.755 4.875 4.120 0.001 0.000 0.310 105 V C 0.317 176.504 176.094 0.155 0.000 1.090 105 V CA -0.717 61.648 62.300 0.108 0.000 0.930 105 V CB 1.432 33.296 31.823 0.068 0.000 1.014 105 V HN 0.805 nan 8.190 nan 0.000 0.425 106 A N 3.306 126.141 122.820 0.025 0.000 1.930 106 A HA 0.255 4.575 4.320 0.001 0.000 0.217 106 A C 0.694 178.374 177.584 0.161 0.000 1.175 106 A CA 1.779 53.803 52.037 -0.022 0.000 0.627 106 A CB -0.299 18.362 19.000 -0.565 0.000 0.815 106 A HN 1.113 nan 8.150 nan 0.000 0.443 107 L N -2.298 119.004 121.223 0.132 0.000 2.408 107 L HA 0.604 4.945 4.340 0.001 0.000 0.268 107 L C -0.720 176.260 176.870 0.183 0.000 0.986 107 L CA -1.027 53.925 54.840 0.186 0.000 0.820 107 L CB 1.417 43.555 42.059 0.133 0.000 1.303 107 L HN 0.262 nan 8.230 nan 0.000 0.411 108 F N 6.406 126.375 119.950 0.031 0.000 2.623 108 F HA 0.192 4.720 4.527 0.001 0.000 0.386 108 F C -1.641 174.138 175.800 -0.035 0.000 1.068 108 F CA -0.329 57.589 58.000 -0.137 0.000 1.265 108 F CB 0.323 39.066 39.000 -0.428 0.000 1.026 108 F HN 0.437 nan 8.300 nan 0.000 0.568 109 P HA 0.059 nan 4.420 nan 0.000 0.271 109 P C -0.589 176.777 177.300 0.110 0.000 1.216 109 P CA -0.626 62.468 63.100 -0.009 0.000 0.776 109 P CB 0.179 31.871 31.700 -0.013 0.000 0.881 110 C N 2.618 121.974 119.300 0.093 0.000 2.705 110 C HA 0.122 4.583 4.460 0.001 0.000 0.365 110 C C 2.124 177.108 174.990 -0.009 0.000 1.353 110 C CA -0.306 58.751 59.018 0.066 0.000 2.339 110 C CB -0.419 27.390 27.740 0.115 0.000 2.576 110 C HN 0.695 nan 8.230 nan 0.000 0.716 111 N N 1.189 119.856 118.700 -0.056 0.000 2.289 111 N HA -0.166 4.575 4.740 0.001 0.000 0.184 111 N C 1.143 176.591 175.510 -0.102 0.000 1.016 111 N CA 1.586 54.561 53.050 -0.126 0.000 0.872 111 N CB -0.508 37.908 38.487 -0.118 0.000 0.973 111 N HN 0.821 nan 8.380 nan 0.000 0.433 112 E N 0.876 121.045 120.200 -0.052 0.000 2.072 112 E HA -0.031 4.319 4.350 0.001 0.000 0.190 112 E C 2.145 178.727 176.600 -0.030 0.000 0.982 112 E CA 0.608 56.978 56.400 -0.050 0.000 0.803 112 E CB -0.570 29.093 29.700 -0.062 0.000 0.755 112 E HN 0.412 nan 8.360 nan 0.000 0.453 113 C N 0.933 120.242 119.300 0.015 0.000 2.440 113 C HA 0.006 4.467 4.460 0.001 0.000 0.278 113 C C 2.840 177.852 174.990 0.036 0.000 1.295 113 C CA 0.617 59.662 59.018 0.046 0.000 1.738 113 C CB -0.981 26.824 27.740 0.107 0.000 1.987 113 C HN 0.468 nan 8.230 nan 0.000 0.492 114 A N 0.872 123.661 122.820 -0.052 0.000 1.940 114 A HA -0.228 4.092 4.320 0.001 0.000 0.219 114 A C 2.125 179.671 177.584 -0.064 0.000 1.176 114 A CA 1.773 53.700 52.037 -0.183 0.000 0.631 114 A CB -0.436 18.121 19.000 -0.739 0.000 0.814 114 A HN 0.703 nan 8.150 nan 0.000 0.446 115 K N -1.045 119.311 120.400 -0.072 0.000 2.032 115 K HA -0.122 4.199 4.320 0.001 0.000 0.209 115 K C 1.891 178.499 176.600 0.013 0.000 1.048 115 K CA 1.455 57.723 56.287 -0.031 0.000 0.927 115 K CB -0.370 32.105 32.500 -0.042 0.000 0.712 115 K HN 0.346 nan 8.250 nan 0.000 0.441 116 L N 1.347 122.580 121.223 0.016 0.000 2.056 116 L HA -0.107 4.234 4.340 0.001 0.000 0.207 116 L C 1.973 178.874 176.870 0.051 0.000 1.078 116 L CA 1.397 56.252 54.840 0.025 0.000 0.749 116 L CB -0.205 41.863 42.059 0.015 0.000 0.901 116 L HN 0.172 nan 8.230 nan 0.000 0.433 117 I N -1.057 119.567 120.570 0.091 0.000 2.163 117 I HA -0.352 3.818 4.170 0.001 0.000 0.243 117 I C 2.312 178.502 176.117 0.121 0.000 1.085 117 I CA 1.555 62.927 61.300 0.120 0.000 1.347 117 I CB -0.244 37.884 38.000 0.214 0.000 1.044 117 I HN 0.206 nan 8.210 nan 0.000 0.408 118 I N 0.034 120.699 120.570 0.158 0.000 2.142 118 I HA -0.290 3.880 4.170 0.001 0.000 0.240 118 I C 2.571 178.730 176.117 0.070 0.000 1.078 118 I CA 1.173 62.551 61.300 0.130 0.000 1.343 118 I CB -0.436 37.642 38.000 0.131 0.000 1.046 118 I HN 0.267 nan 8.210 nan 0.000 0.405 119 Q N 0.571 120.401 119.800 0.050 0.000 2.226 119 Q HA -0.096 4.245 4.340 0.001 0.000 0.204 119 Q C 2.312 178.327 176.000 0.025 0.000 0.975 119 Q CA 1.586 57.407 55.803 0.030 0.000 0.866 119 Q CB -0.561 28.188 28.738 0.018 0.000 0.915 119 Q HN 0.574 nan 8.270 nan 0.000 0.440 120 A N -0.118 122.719 122.820 0.028 0.000 2.168 120 A HA 0.222 4.542 4.320 0.001 0.000 0.215 120 A C 1.549 179.143 177.584 0.017 0.000 1.152 120 A CA 1.170 53.219 52.037 0.020 0.000 0.716 120 A CB -0.407 18.604 19.000 0.019 0.000 0.794 120 A HN 0.442 nan 8.150 nan 0.000 0.465 121 G N -1.077 107.738 108.800 0.024 0.000 2.136 121 G HA2 -0.224 3.737 3.960 0.001 0.000 0.242 121 G HA3 -0.224 3.737 3.960 0.001 0.000 0.242 121 G C 0.108 175.014 174.900 0.009 0.000 0.989 121 G CA 0.197 45.308 45.100 0.018 0.000 0.682 121 G HN 0.479 nan 8.290 nan 0.000 0.522 122 I N 0.226 120.801 120.570 0.008 0.000 2.556 122 I HA 0.175 4.346 4.170 0.001 0.000 0.284 122 I C 1.256 177.357 176.117 -0.026 0.000 1.114 122 I CA -0.126 61.164 61.300 -0.016 0.000 1.418 122 I CB 0.939 38.925 38.000 -0.024 0.000 1.394 122 I HN -0.114 nan 8.210 nan 0.000 0.552 123 K N 4.661 125.035 120.400 -0.043 0.000 2.355 123 K HA 0.243 4.564 4.320 0.001 0.000 0.198 123 K C -0.049 176.502 176.600 -0.081 0.000 1.039 123 K CA 0.277 56.538 56.287 -0.043 0.000 1.075 123 K CB 0.456 32.941 32.500 -0.025 0.000 0.870 123 K HN 0.616 nan 8.250 nan 0.000 0.540 124 E N 0.396 120.525 120.200 -0.119 0.000 2.321 124 E HA 0.268 4.618 4.350 0.001 0.000 0.281 124 E C -1.626 174.855 176.600 -0.199 0.000 0.910 124 E CA -0.461 55.852 56.400 -0.144 0.000 0.770 124 E CB 1.971 31.609 29.700 -0.105 0.000 1.225 124 E HN -0.259 nan 8.360 nan 0.000 0.417 125 V N 5.699 125.484 119.914 -0.216 0.000 2.444 125 V HA 0.474 4.595 4.120 0.001 0.000 0.294 125 V C -0.250 175.807 176.094 -0.062 0.000 1.022 125 V CA -0.586 61.592 62.300 -0.203 0.000 0.850 125 V CB 1.374 32.977 31.823 -0.366 0.000 0.992 125 V HN 0.598 nan 8.190 nan 0.000 0.426 126 I N 6.429 126.907 120.570 -0.153 0.000 2.382 126 I HA 0.510 4.681 4.170 0.001 0.000 0.285 126 I C -0.536 175.583 176.117 0.002 0.000 1.007 126 I CA -0.340 60.862 61.300 -0.162 0.000 1.142 126 I CB 0.896 38.610 38.000 -0.477 0.000 1.289 126 I HN 0.637 nan 8.210 nan 0.000 0.453 127 F N 4.348 124.363 119.950 0.108 0.000 2.492 127 F HA 0.667 5.194 4.527 0.001 0.000 0.327 127 F C 0.556 176.527 175.800 0.284 0.000 1.079 127 F CA -1.107 56.996 58.000 0.171 0.000 0.967 127 F CB 1.242 40.357 39.000 0.191 0.000 1.169 127 F HN 0.332 nan 8.300 nan 0.000 0.472 128 M N 1.499 121.369 119.600 0.451 0.000 2.276 128 M HA 0.229 4.710 4.480 0.001 0.000 0.262 128 M C 0.405 176.972 176.300 0.445 0.000 1.098 128 M CA 1.280 56.838 55.300 0.429 0.000 1.167 128 M CB -0.013 32.911 32.600 0.541 0.000 1.337 128 M HN 0.633 nan 8.290 nan 0.000 0.446 129 S N 0.036 116.029 115.700 0.487 0.000 2.482 129 S HA 0.381 4.851 4.470 0.001 0.000 0.303 129 S C -0.859 173.985 174.600 0.405 0.000 1.091 129 S CA -0.729 57.699 58.200 0.379 0.000 1.057 129 S CB 0.871 64.207 63.200 0.228 0.000 1.031 129 S HN 0.350 nan 8.310 nan 0.000 0.485 130 D N 3.079 123.661 120.400 0.302 0.000 2.980 130 D HA 0.251 4.891 4.640 0.001 0.000 0.333 130 D C 0.986 177.292 176.300 0.010 0.000 1.356 130 D CA -0.156 53.903 54.000 0.098 0.000 0.847 130 D CB 0.188 41.019 40.800 0.053 0.000 1.122 130 D HN 0.586 nan 8.370 nan 0.000 0.475 131 K N -0.393 119.950 120.400 -0.095 0.000 2.209 131 K HA -0.138 4.182 4.320 0.001 0.000 0.204 131 K C 0.152 176.518 176.600 -0.390 0.000 1.048 131 K CA 1.032 57.130 56.287 -0.315 0.000 0.940 131 K CB 0.132 32.281 32.500 -0.585 0.000 0.729 131 K HN 0.255 nan 8.250 nan 0.000 0.451 132 Y N -0.468 119.845 120.300 0.021 0.000 2.756 132 Y HA 0.081 4.632 4.550 0.001 0.000 0.300 132 Y C 1.393 177.261 175.900 -0.055 0.000 1.113 132 Y CA -0.470 57.626 58.100 -0.008 0.000 1.291 132 Y CB -0.383 38.068 38.460 -0.015 0.000 1.175 132 Y HN 0.177 nan 8.280 nan 0.000 0.534 133 H N 0.913 119.937 119.070 -0.078 0.000 2.357 133 H HA -0.188 4.368 4.556 0.001 0.000 0.296 133 H C 0.502 175.756 175.328 -0.124 0.000 1.108 133 H CA 2.249 58.187 56.048 -0.184 0.000 1.273 133 H CB 0.270 29.935 29.762 -0.162 0.000 1.367 133 H HN 0.351 nan 8.280 nan 0.000 0.498 134 D N 0.542 121.000 120.400 0.096 0.000 2.349 134 D HA -0.038 4.602 4.640 0.001 0.000 0.224 134 D C 0.962 177.259 176.300 -0.005 0.000 1.029 134 D CA 0.425 54.459 54.000 0.057 0.000 0.879 134 D CB -0.111 40.737 40.800 0.081 0.000 0.906 134 D HN 0.362 nan 8.370 nan 0.000 0.528 135 S N 0.321 116.016 115.700 -0.008 0.000 2.576 135 S HA 0.008 4.478 4.470 0.001 0.000 0.272 135 S C 0.998 175.552 174.600 -0.076 0.000 1.352 135 S CA -0.504 57.680 58.200 -0.027 0.000 1.021 135 S CB 1.520 64.710 63.200 -0.016 0.000 0.887 135 S HN -0.125 nan 8.310 nan 0.000 0.542 136 D N 1.699 122.058 120.400 -0.070 0.000 2.117 136 D HA -0.080 4.560 4.640 0.001 0.000 0.197 136 D C 1.836 178.079 176.300 -0.094 0.000 0.987 136 D CA 1.663 55.616 54.000 -0.079 0.000 0.829 136 D CB -0.435 40.324 40.800 -0.068 0.000 0.961 136 D HN 0.770 nan 8.370 nan 0.000 0.460 137 E N 0.968 121.115 120.200 -0.089 0.000 2.058 137 E HA -0.134 4.217 4.350 0.001 0.000 0.194 137 E C 2.055 178.598 176.600 -0.095 0.000 0.997 137 E CA 1.451 57.802 56.400 -0.082 0.000 0.801 137 E CB -0.308 29.353 29.700 -0.065 0.000 0.746 137 E HN 0.252 nan 8.360 nan 0.000 0.450 138 A N 0.163 122.913 122.820 -0.117 0.000 1.929 138 A HA -0.139 4.181 4.320 0.001 0.000 0.216 138 A C 2.337 179.734 177.584 -0.312 0.000 1.176 138 A CA 1.801 53.715 52.037 -0.206 0.000 0.628 138 A CB -0.841 17.973 19.000 -0.310 0.000 0.816 138 A HN 0.249 nan 8.150 nan 0.000 0.444 139 T N 0.393 114.789 114.554 -0.263 0.000 2.746 139 T HA -0.024 4.326 4.350 0.001 0.000 0.267 139 T C 2.223 176.819 174.700 -0.173 0.000 1.039 139 T CA 1.535 63.493 62.100 -0.236 0.000 1.142 139 T CB -0.416 68.355 68.868 -0.161 0.000 0.866 139 T HN 0.577 nan 8.240 nan 0.000 0.444 140 A N 1.440 124.172 122.820 -0.146 0.000 1.933 140 A HA 0.161 4.482 4.320 0.001 0.000 0.218 140 A C 2.642 180.112 177.584 -0.189 0.000 1.175 140 A CA 1.808 53.764 52.037 -0.135 0.000 0.628 140 A CB -1.089 17.842 19.000 -0.115 0.000 0.814 140 A HN 0.503 nan 8.150 nan 0.000 0.444 141 A N -0.064 122.623 122.820 -0.222 0.000 1.877 141 A HA -0.186 4.135 4.320 0.001 0.000 0.216 141 A C 2.255 179.579 177.584 -0.434 0.000 1.186 141 A CA 1.561 53.370 52.037 -0.380 0.000 0.620 141 A CB -0.517 18.382 19.000 -0.168 0.000 0.822 141 A HN 0.544 nan 8.150 nan 0.000 0.443 142 R N -1.241 119.129 120.500 -0.218 0.000 2.091 142 R HA -0.138 4.203 4.340 0.001 0.000 0.238 142 R C 2.115 178.462 176.300 0.079 0.000 1.136 142 R CA 1.472 57.503 56.100 -0.115 0.000 0.959 142 R CB -0.639 29.530 30.300 -0.218 0.000 0.856 142 R HN 0.484 nan 8.270 nan 0.000 0.437 143 L N 1.235 122.448 121.223 -0.017 0.000 2.046 143 L HA -0.136 4.204 4.340 0.001 0.000 0.208 143 L C 2.024 178.910 176.870 0.027 0.000 1.077 143 L CA 1.582 56.437 54.840 0.024 0.000 0.747 143 L CB -0.421 41.626 42.059 -0.021 0.000 0.896 143 L HN 0.128 nan 8.230 nan 0.000 0.432 144 L N -1.856 119.322 121.223 -0.076 0.000 2.017 144 L HA -0.230 4.110 4.340 0.001 0.000 0.208 144 L C 2.454 179.362 176.870 0.064 0.000 1.073 144 L CA 1.198 55.989 54.840 -0.082 0.000 0.745 144 L CB -0.670 41.248 42.059 -0.234 0.000 0.894 144 L HN 0.187 nan 8.230 nan 0.000 0.432 145 F N 0.477 120.497 119.950 0.118 0.000 2.134 145 F HA -0.198 4.330 4.527 0.001 0.000 0.299 145 F C 2.294 178.228 175.800 0.224 0.000 1.097 145 F CA 1.276 59.394 58.000 0.196 0.000 1.264 145 F CB -1.298 37.903 39.000 0.334 0.000 1.001 145 F HN 0.161 nan 8.300 nan 0.000 0.479 146 N N -0.232 118.734 118.700 0.444 0.000 2.069 146 N HA -0.207 4.534 4.740 0.001 0.000 0.191 146 N C 1.896 177.512 175.510 0.176 0.000 1.031 146 N CA 1.546 54.767 53.050 0.284 0.000 0.852 146 N CB -0.263 38.372 38.487 0.248 0.000 1.018 146 N HN 0.190 nan 8.380 nan 0.000 0.423 147 M N 0.247 119.933 119.600 0.144 0.000 2.159 147 M HA -0.061 4.419 4.480 0.001 0.000 0.263 147 M C 2.103 178.462 176.300 0.098 0.000 1.063 147 M CA 1.066 56.423 55.300 0.096 0.000 1.110 147 M CB -0.156 32.483 32.600 0.066 0.000 1.374 147 M HN 0.234 nan 8.290 nan 0.000 0.411 148 A N -0.246 122.653 122.820 0.131 0.000 2.167 148 A HA 0.283 4.604 4.320 0.001 0.000 0.214 148 A C 1.582 179.235 177.584 0.114 0.000 1.151 148 A CA 0.903 53.013 52.037 0.123 0.000 0.735 148 A CB -0.821 18.273 19.000 0.156 0.000 0.802 148 A HN 0.662 nan 8.150 nan 0.000 0.467 149 G N -1.111 107.763 108.800 0.124 0.000 2.198 149 G HA2 -0.157 3.803 3.960 0.001 0.000 0.257 149 G HA3 -0.157 3.803 3.960 0.001 0.000 0.257 149 G C -0.026 174.921 174.900 0.079 0.000 1.042 149 G CA 0.171 45.323 45.100 0.087 0.000 0.791 149 G HN 0.795 nan 8.290 nan 0.000 0.502 150 V N 1.080 121.072 119.914 0.130 0.000 2.383 150 V HA 0.483 4.603 4.120 0.001 0.000 0.275 150 V C 1.114 177.217 176.094 0.014 0.000 1.036 150 V CA -0.068 62.261 62.300 0.049 0.000 0.889 150 V CB 1.465 33.309 31.823 0.034 0.000 0.985 150 V HN 0.362 nan 8.190 nan 0.000 0.459 151 T N 6.813 121.329 114.554 -0.063 0.000 2.919 151 T HA 0.457 4.807 4.350 0.001 0.000 0.302 151 T C -0.421 174.244 174.700 -0.057 0.000 1.031 151 T CA 0.364 62.400 62.100 -0.107 0.000 1.127 151 T CB -0.030 68.785 68.868 -0.089 0.000 0.952 151 T HN 0.541 nan 8.240 nan 0.000 0.540 152 F N 1.347 121.307 119.950 0.016 0.000 2.561 152 F HA 0.804 5.331 4.527 0.001 0.000 0.313 152 F C -0.385 175.592 175.800 0.294 0.000 1.126 152 F CA -1.456 56.623 58.000 0.132 0.000 0.918 152 F CB 1.493 40.625 39.000 0.220 0.000 1.199 152 F HN 0.548 nan 8.300 nan 0.000 0.444 153 R N 1.869 122.587 120.500 0.364 0.000 2.668 153 R HA 0.517 4.857 4.340 0.001 0.000 0.272 153 R C -1.784 174.238 176.300 -0.463 0.000 1.019 153 R CA -1.177 54.971 56.100 0.081 0.000 0.894 153 R CB 2.155 32.449 30.300 -0.010 0.000 1.228 153 R HN 0.786 nan 8.270 nan 0.000 0.460 154 K N 2.025 122.085 120.400 -0.567 0.000 2.322 154 K HA 0.150 4.470 4.320 0.001 0.000 0.283 154 K C -1.018 175.407 176.600 -0.292 0.000 1.042 154 K CA -0.491 55.300 56.287 -0.826 0.000 0.958 154 K CB 0.548 32.850 32.500 -0.330 0.000 0.984 154 K HN 0.492 nan 8.250 nan 0.000 0.473 155 F N 5.903 125.649 119.950 -0.340 0.000 2.467 155 F HA 0.256 4.783 4.527 0.001 0.000 0.362 155 F C -0.282 175.467 175.800 -0.084 0.000 1.090 155 F CA -0.425 57.502 58.000 -0.123 0.000 1.202 155 F CB 0.375 39.373 39.000 -0.003 0.000 1.113 155 F HN 0.354 nan 8.300 nan 0.000 0.541 156 I N 9.015 129.199 120.570 -0.643 0.000 2.388 156 I HA 0.238 4.408 4.170 0.001 0.000 0.281 156 I C -2.113 173.509 176.117 -0.826 0.000 1.046 156 I CA -1.904 59.075 61.300 -0.536 0.000 1.187 156 I CB 0.858 38.673 38.000 -0.308 0.000 1.351 156 I HN 0.429 nan 8.210 nan 0.000 0.472 157 P HA 0.215 nan 4.420 nan 0.000 0.275 157 P C 0.031 177.142 177.300 -0.314 0.000 1.228 157 P CA -0.489 62.266 63.100 -0.575 0.000 0.786 157 P CB 1.606 33.188 31.700 -0.197 0.000 0.927 158 K N 0.581 120.836 120.400 -0.242 0.000 2.217 158 K HA 0.015 4.336 4.320 0.001 0.000 0.202 158 K C 0.762 177.284 176.600 -0.130 0.000 1.051 158 K CA 0.948 57.131 56.287 -0.173 0.000 0.952 158 K CB -0.625 31.779 32.500 -0.160 0.000 0.736 158 K HN 0.722 nan 8.250 nan 0.000 0.453 159 C N -2.527 116.706 119.300 -0.111 0.000 2.994 159 C HA 0.589 5.050 4.460 0.001 0.000 0.304 159 C C 1.562 176.501 174.990 -0.085 0.000 1.273 159 C CA -0.582 58.383 59.018 -0.089 0.000 1.537 159 C CB 1.490 29.183 27.740 -0.077 0.000 2.001 159 C HN 0.257 nan 8.230 nan 0.000 0.471 160 S N 0.017 115.670 115.700 -0.079 0.000 2.503 160 S HA 0.160 4.631 4.470 0.001 0.000 0.217 160 S C 0.361 174.905 174.600 -0.092 0.000 0.999 160 S CA 0.388 58.539 58.200 -0.083 0.000 0.914 160 S CB -0.293 62.869 63.200 -0.065 0.000 0.782 160 S HN 1.058 nan 8.310 nan 0.000 0.520 161 K N -0.195 120.159 120.400 -0.077 0.000 2.551 161 K HA 0.651 4.972 4.320 0.001 0.000 0.269 161 K C -1.930 174.634 176.600 -0.060 0.000 0.949 161 K CA -0.982 55.262 56.287 -0.072 0.000 0.849 161 K CB 1.213 33.680 32.500 -0.055 0.000 1.411 161 K HN 0.190 nan 8.250 nan 0.000 0.432 162 I N 1.899 122.436 120.570 -0.056 0.000 2.533 162 I HA 0.303 4.473 4.170 0.001 0.000 0.290 162 I C -1.017 175.071 176.117 -0.048 0.000 1.056 162 I CA -1.298 59.975 61.300 -0.046 0.000 1.057 162 I CB 2.411 40.391 38.000 -0.034 0.000 1.240 162 I HN 0.346 nan 8.210 nan 0.000 0.423 163 V N 6.402 126.284 119.914 -0.053 0.000 2.398 163 V HA 0.399 4.520 4.120 0.001 0.000 0.286 163 V C 0.026 176.063 176.094 -0.095 0.000 1.026 163 V CA -0.631 61.627 62.300 -0.070 0.000 0.868 163 V CB 1.696 33.482 31.823 -0.061 0.000 0.982 163 V HN 0.382 nan 8.190 nan 0.000 0.443 164 I N 4.014 124.495 120.570 -0.149 0.000 2.312 164 I HA 0.347 4.517 4.170 0.001 0.000 0.291 164 I C -0.151 175.767 176.117 -0.331 0.000 1.031 164 I CA -0.081 61.074 61.300 -0.243 0.000 1.293 164 I CB 1.109 38.907 38.000 -0.337 0.000 1.403 164 I HN 0.610 nan 8.210 nan 0.000 0.484 165 D N 5.858 126.112 120.400 -0.243 0.000 2.414 165 D HA 0.265 4.906 4.640 0.001 0.000 0.232 165 D C 0.569 176.806 176.300 -0.105 0.000 1.070 165 D CA -0.466 53.429 54.000 -0.175 0.000 0.839 165 D CB 0.794 41.553 40.800 -0.068 0.000 1.079 165 D HN 0.177 nan 8.370 nan 0.000 0.521 166 F N 1.206 121.161 119.950 0.009 0.000 2.451 166 F HA -0.005 4.522 4.527 0.001 0.000 0.299 166 F C 1.770 177.574 175.800 0.007 0.000 1.101 166 F CA 0.490 58.495 58.000 0.009 0.000 1.436 166 F CB 0.015 39.019 39.000 0.008 0.000 1.074 166 F HN 0.391 nan 8.300 nan 0.000 0.553 167 D N -0.941 119.557 120.400 0.163 0.000 2.340 167 D HA -0.038 4.603 4.640 0.001 0.000 0.220 167 D C 2.214 178.552 176.300 0.063 0.000 1.039 167 D CA 0.803 54.861 54.000 0.097 0.000 0.866 167 D CB -0.196 40.645 40.800 0.069 0.000 0.913 167 D HN 0.270 nan 8.370 nan 0.000 0.523 168 S N -0.076 115.659 115.700 0.059 0.000 2.447 168 S HA -0.094 4.376 4.470 0.001 0.000 0.233 168 S C 1.072 175.696 174.600 0.040 0.000 1.006 168 S CA -0.093 58.130 58.200 0.037 0.000 0.957 168 S CB 0.034 63.248 63.200 0.024 0.000 0.773 168 S HN 0.127 nan 8.310 nan 0.000 0.507 169 I N 0.000 120.604 120.570 0.056 0.000 2.984 169 I HA 0.000 4.170 4.170 0.001 0.000 0.288 169 I CA 0.000 61.328 61.300 0.046 0.000 1.566 169 I CB 0.000 38.034 38.000 0.057 0.000 1.214 169 I HN 0.000 nan 8.210 nan 0.000 0.494