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 1ces_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNXXXXXX XYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SXXXXXGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 D N 0.849 121.253 120.400 0.005 0.000 2.348 2 D HA 0.546 5.189 4.640 0.005 0.000 0.249 2 D C -0.539 175.780 176.300 0.032 0.000 1.110 2 D CA 0.420 54.421 54.000 0.002 0.000 0.967 2 D CB 0.991 41.766 40.800 -0.043 0.000 1.139 2 D HN 0.348 nan 8.370 nan 0.000 0.466 3 T N 1.460 116.039 114.554 0.042 0.000 2.756 3 T HA 0.422 4.775 4.350 0.005 0.000 0.290 3 T C -0.075 174.666 174.700 0.067 0.000 0.985 3 T CA -0.545 61.598 62.100 0.072 0.000 0.955 3 T CB 0.439 69.357 68.868 0.083 0.000 0.930 3 T HN 0.104 nan 8.240 nan 0.000 0.451 4 I N 3.775 124.402 120.570 0.096 0.000 2.509 4 I HA 0.534 4.707 4.170 0.005 0.000 0.293 4 I C -0.446 175.758 176.117 0.145 0.000 1.020 4 I CA -0.942 60.405 61.300 0.077 0.000 1.088 4 I CB 2.023 39.979 38.000 -0.074 0.000 1.267 4 I HN 0.293 nan 8.210 nan 0.000 0.430 5 V N 4.776 124.753 119.914 0.105 0.000 2.577 5 V HA 0.869 4.992 4.120 0.005 0.000 0.303 5 V C -0.193 175.956 176.094 0.091 0.000 1.042 5 V CA -0.445 61.925 62.300 0.116 0.000 0.872 5 V CB 1.817 33.691 31.823 0.086 0.000 0.998 5 V HN 0.928 nan 8.190 nan 0.000 0.423 6 A N 4.093 126.996 122.820 0.139 0.000 2.574 6 A HA 0.866 5.189 4.320 0.005 0.000 0.297 6 A C -1.460 176.221 177.584 0.163 0.000 1.062 6 A CA -0.547 51.563 52.037 0.122 0.000 0.686 6 A CB 2.149 21.211 19.000 0.102 0.000 1.285 6 A HN 0.617 nan 8.150 nan 0.000 0.403 7 V N 2.492 122.516 119.914 0.183 0.000 2.328 7 V HA 0.497 4.620 4.120 0.005 0.000 0.278 7 V C -0.272 175.879 176.094 0.094 0.000 1.021 7 V CA -0.205 62.193 62.300 0.163 0.000 0.838 7 V CB 0.830 32.780 31.823 0.212 0.000 0.999 7 V HN 1.022 nan 8.190 nan 0.000 0.447 8 E N 5.685 125.917 120.200 0.054 0.000 2.227 8 E HA 0.745 5.099 4.350 0.005 0.000 0.268 8 E C -1.203 175.306 176.600 -0.152 0.000 0.907 8 E CA -0.811 55.581 56.400 -0.013 0.000 0.786 8 E CB 2.004 31.739 29.700 0.059 0.000 1.191 8 E HN 0.481 nan 8.360 nan 0.000 0.411 9 L N 2.743 123.795 121.223 -0.285 0.000 2.337 9 L HA 0.485 4.828 4.340 0.005 0.000 0.269 9 L C -1.085 175.617 176.870 -0.279 0.000 1.018 9 L CA -0.741 53.767 54.840 -0.555 0.000 0.876 9 L CB 0.473 41.924 42.059 -1.014 0.000 1.236 9 L HN 0.731 nan 8.230 nan 0.000 0.436 10 D N -0.109 120.131 120.400 -0.268 0.000 2.601 10 D HA 0.464 5.107 4.640 0.005 0.000 0.230 10 D C 0.470 176.726 176.300 -0.073 0.000 1.106 10 D CA -0.539 53.380 54.000 -0.136 0.000 0.873 10 D CB 2.160 42.950 40.800 -0.017 0.000 1.515 10 D HN 0.295 nan 8.370 nan 0.000 0.468 11 T N -2.105 112.412 114.554 -0.061 0.000 3.091 11 T HA 0.190 4.543 4.350 0.005 0.000 0.277 11 T C 0.024 174.743 174.700 0.031 0.000 0.996 11 T CA -0.344 61.759 62.100 0.006 0.000 0.897 11 T CB -0.698 68.119 68.868 -0.083 0.000 1.109 11 T HN 0.312 nan 8.240 nan 0.000 0.534 12 Y N 2.739 123.137 120.300 0.162 0.000 2.550 12 Y HA 0.307 4.860 4.550 0.005 0.000 0.343 12 Y C -0.925 175.084 175.900 0.182 0.000 1.245 12 Y CA -1.614 56.581 58.100 0.159 0.000 1.462 12 Y CB 0.032 38.574 38.460 0.137 0.000 1.340 12 Y HN 0.056 nan 8.280 nan 0.000 0.604 13 P HA 0.103 nan 4.420 nan 0.000 0.209 13 P C -0.157 177.205 177.300 0.104 0.000 1.203 13 P CA 1.602 64.782 63.100 0.133 0.000 0.916 13 P CB 0.273 32.031 31.700 0.095 0.000 0.763 23 P HA 0.199 nan 4.420 nan 0.000 0.268 23 P C -0.382 177.148 177.300 0.382 0.000 1.205 23 P CA 0.983 64.211 63.100 0.213 0.000 0.771 23 P CB 0.342 32.029 31.700 -0.022 0.000 0.858 24 H N 1.367 120.662 119.070 0.374 0.000 3.037 24 H HA 0.498 5.057 4.556 0.005 0.000 0.355 24 H C -1.441 174.007 175.328 0.199 0.000 1.263 24 H CA -1.056 55.173 56.048 0.302 0.000 1.129 24 H CB 0.926 30.802 29.762 0.190 0.000 1.861 24 H HN 0.311 nan 8.280 nan 0.000 0.546 25 I N 1.097 121.765 120.570 0.163 0.000 2.437 25 I HA 0.664 4.838 4.170 0.005 0.000 0.298 25 I C -0.387 175.818 176.117 0.147 0.000 0.984 25 I CA -0.189 61.084 61.300 -0.046 0.000 1.214 25 I CB 1.307 39.238 38.000 -0.116 0.000 1.365 25 I HN 0.870 nan 8.210 nan 0.000 0.469 26 G N 6.910 115.779 108.800 0.116 0.000 2.692 26 G HA2 0.560 4.523 3.960 0.005 0.000 0.291 26 G HA3 0.560 4.523 3.960 0.005 0.000 0.291 26 G C -1.653 173.306 174.900 0.099 0.000 1.423 26 G CA -0.649 44.544 45.100 0.154 0.000 0.843 26 G HN 0.564 nan 8.290 nan 0.000 0.486 27 I N 1.418 122.022 120.570 0.056 0.000 2.339 27 I HA 0.284 4.457 4.170 0.005 0.000 0.290 27 I C -1.075 175.035 176.117 -0.011 0.000 0.994 27 I CA -0.719 60.608 61.300 0.045 0.000 1.191 27 I CB 1.868 39.895 38.000 0.045 0.000 1.343 27 I HN 0.192 nan 8.210 nan 0.000 0.458 28 D N 7.792 128.234 120.400 0.069 0.000 2.344 28 D HA 0.397 5.040 4.640 0.005 0.000 0.239 28 D C -0.353 176.012 176.300 0.109 0.000 1.064 28 D CA -0.200 53.843 54.000 0.072 0.000 0.829 28 D CB 2.287 43.215 40.800 0.212 0.000 1.129 28 D HN 0.158 nan 8.370 nan 0.000 0.506 29 I N 2.778 123.375 120.570 0.045 0.000 2.388 29 I HA 0.135 4.309 4.170 0.005 0.000 0.281 29 I C 1.026 177.193 176.117 0.083 0.000 1.046 29 I CA -0.379 60.979 61.300 0.096 0.000 1.187 29 I CB 0.457 38.528 38.000 0.117 0.000 1.351 29 I HN 0.445 nan 8.210 nan 0.000 0.472 30 K N 1.455 121.951 120.400 0.160 0.000 3.529 30 K HA -0.197 4.126 4.320 0.005 0.000 0.313 30 K C 0.423 177.042 176.600 0.033 0.000 1.316 30 K CA 1.286 57.673 56.287 0.168 0.000 0.988 30 K CB -0.822 31.738 32.500 0.101 0.000 1.252 30 K HN 0.642 nan 8.250 nan 0.000 0.438 31 S N -0.587 114.985 115.700 -0.213 0.000 2.564 31 S HA 0.393 4.866 4.470 0.005 0.000 0.274 31 S C 0.254 174.262 174.600 -0.987 0.000 1.124 31 S CA -0.312 57.535 58.200 -0.589 0.000 0.869 31 S CB 2.478 65.511 63.200 -0.279 0.000 1.105 31 S HN 0.073 nan 8.310 nan 0.000 0.472 32 V N 3.091 122.267 119.914 -1.229 0.000 3.141 32 V HA 0.239 4.362 4.120 0.005 0.000 0.265 32 V C 0.747 176.664 176.094 -0.294 0.000 1.126 32 V CA 0.929 62.770 62.300 -0.765 0.000 1.141 32 V CB -0.589 30.983 31.823 -0.418 0.000 0.743 32 V HN 0.686 nan 8.190 nan 0.000 0.492 33 R N 2.015 122.349 120.500 -0.277 0.000 2.612 33 R HA 0.254 4.597 4.340 0.005 0.000 0.273 33 R C 0.380 176.595 176.300 -0.142 0.000 1.376 33 R CA 0.107 56.113 56.100 -0.158 0.000 1.171 33 R CB -0.279 29.939 30.300 -0.137 0.000 1.151 33 R HN 0.452 nan 8.270 nan 0.000 0.560 34 S N 2.821 118.463 115.700 -0.096 0.000 2.599 34 S HA -0.057 4.416 4.470 0.005 0.000 0.303 34 S C 1.353 175.867 174.600 -0.144 0.000 1.267 34 S CA 0.078 58.228 58.200 -0.084 0.000 1.055 34 S CB 0.666 63.855 63.200 -0.019 0.000 0.790 34 S HN 0.293 nan 8.310 nan 0.000 0.500 35 K N 1.234 121.490 120.400 -0.239 0.000 2.296 35 K HA 0.131 4.454 4.320 0.005 0.000 0.200 35 K C 0.463 176.833 176.600 -0.383 0.000 1.048 35 K CA 0.891 56.937 56.287 -0.402 0.000 0.966 35 K CB -0.035 31.969 32.500 -0.826 0.000 0.754 35 K HN 0.529 nan 8.250 nan 0.000 0.466 36 K N 0.026 120.269 120.400 -0.261 0.000 2.557 36 K HA 0.186 4.509 4.320 0.005 0.000 0.257 36 K C -1.485 175.107 176.600 -0.015 0.000 0.933 36 K CA -0.307 55.922 56.287 -0.098 0.000 0.820 36 K CB 1.436 33.914 32.500 -0.037 0.000 1.330 36 K HN 0.008 nan 8.250 nan 0.000 0.432 37 T N 0.018 114.587 114.554 0.025 0.000 2.883 37 T HA 0.942 5.296 4.350 0.005 0.000 0.296 37 T C -1.024 173.738 174.700 0.104 0.000 1.117 37 T CA -0.781 61.366 62.100 0.078 0.000 1.006 37 T CB 1.801 70.677 68.868 0.015 0.000 1.191 37 T HN 0.689 nan 8.240 nan 0.000 0.508 38 A N 1.058 123.975 122.820 0.161 0.000 2.515 38 A HA 0.752 5.075 4.320 0.005 0.000 0.298 38 A C -0.462 177.260 177.584 0.230 0.000 1.059 38 A CA -1.061 51.072 52.037 0.162 0.000 0.698 38 A CB 1.539 20.625 19.000 0.143 0.000 1.289 38 A HN 1.032 nan 8.150 nan 0.000 0.404 39 K N 0.851 121.372 120.400 0.202 0.000 2.451 39 K HA 0.148 4.471 4.320 0.005 0.000 0.280 39 K C -1.218 175.570 176.600 0.312 0.000 1.020 39 K CA 0.221 56.644 56.287 0.226 0.000 1.008 39 K CB 0.363 32.951 32.500 0.146 0.000 0.917 39 K HN 0.618 nan 8.250 nan 0.000 0.478 40 W N 5.184 126.544 121.300 0.101 0.000 2.600 40 W HA 0.323 4.987 4.660 0.006 0.000 0.325 40 W C -1.149 175.408 176.519 0.065 0.000 1.034 40 W CA -1.079 56.322 57.345 0.092 0.000 1.226 40 W CB 1.034 30.543 29.460 0.082 0.000 1.379 40 W HN 0.478 nan 8.180 nan 0.000 0.466 41 N N 7.046 125.638 118.700 -0.181 0.000 2.767 41 N HA 0.063 4.806 4.740 0.005 0.000 0.238 41 N C 0.057 175.095 175.510 -0.787 0.000 1.083 41 N CA -0.303 52.520 53.050 -0.378 0.000 0.964 41 N CB 0.679 39.074 38.487 -0.154 0.000 1.252 41 N HN 0.393 nan 8.380 nan 0.000 0.512 42 M N 1.748 120.613 119.600 -1.226 0.000 2.390 42 M HA -0.037 4.446 4.480 0.005 0.000 0.353 42 M C -0.242 175.649 176.300 -0.682 0.000 1.623 42 M CA 0.720 55.214 55.300 -1.343 0.000 1.065 42 M CB -0.227 31.674 32.600 -1.165 0.000 2.025 42 M HN 0.318 nan 8.290 nan 0.000 0.461 43 Q N 4.099 123.502 119.800 -0.660 0.000 2.398 43 Q HA 0.227 4.570 4.340 0.005 0.000 0.251 43 Q C -0.280 175.506 176.000 -0.357 0.000 0.999 43 Q CA -0.507 54.907 55.803 -0.648 0.000 0.874 43 Q CB 0.825 28.880 28.738 -1.139 0.000 1.215 43 Q HN 0.565 nan 8.270 nan 0.000 0.470 44 N N 1.032 119.584 118.700 -0.247 0.000 2.458 44 N HA -0.025 4.718 4.740 0.005 0.000 0.258 44 N C 0.927 176.368 175.510 -0.114 0.000 1.219 44 N CA 1.721 54.687 53.050 -0.140 0.000 0.902 44 N CB 0.796 39.206 38.487 -0.128 0.000 1.076 44 N HN 0.895 nan 8.380 nan 0.000 0.455 45 G N 2.290 111.056 108.800 -0.057 0.000 2.189 45 G HA2 -0.260 3.703 3.960 0.005 0.000 0.267 45 G HA3 -0.260 3.703 3.960 0.005 0.000 0.267 45 G C -0.078 174.796 174.900 -0.043 0.000 0.975 45 G CA 0.445 45.520 45.100 -0.041 0.000 0.644 45 G HN 0.610 nan 8.290 nan 0.000 0.537 46 K N 0.304 120.669 120.400 -0.059 0.000 2.164 46 K HA 0.565 4.888 4.320 0.005 0.000 0.258 46 K C 0.251 176.893 176.600 0.070 0.000 0.951 46 K CA -0.838 55.431 56.287 -0.030 0.000 0.844 46 K CB 2.666 35.078 32.500 -0.146 0.000 1.099 46 K HN 0.018 nan 8.250 nan 0.000 0.435 47 V N 2.261 122.184 119.914 0.015 0.000 2.521 47 V HA 0.142 4.265 4.120 0.005 0.000 0.286 47 V C 0.887 176.841 176.094 -0.235 0.000 1.034 47 V CA 0.010 62.238 62.300 -0.120 0.000 1.045 47 V CB 0.770 32.538 31.823 -0.092 0.000 0.974 47 V HN 0.912 nan 8.190 nan 0.000 0.480 48 G N 3.400 111.676 108.800 -0.874 0.000 2.509 48 G HA2 0.670 4.633 3.960 0.005 0.000 0.328 48 G HA3 0.670 4.633 3.960 0.005 0.000 0.328 48 G C -0.671 173.631 174.900 -0.996 0.000 1.194 48 G CA -0.457 43.798 45.100 -1.408 0.000 0.967 48 G HN 0.590 nan 8.290 nan 0.000 0.488 49 T N 0.152 114.388 114.554 -0.529 0.000 2.949 49 T HA 0.606 4.959 4.350 0.005 0.000 0.300 49 T C -0.219 174.383 174.700 -0.163 0.000 0.988 49 T CA -0.135 61.806 62.100 -0.266 0.000 0.993 49 T CB 1.398 70.117 68.868 -0.248 0.000 0.984 49 T HN 0.901 nan 8.240 nan 0.000 0.442 50 A N 3.350 126.133 122.820 -0.063 0.000 2.292 50 A HA 0.709 5.033 4.320 0.005 0.000 0.319 50 A C -0.592 177.007 177.584 0.024 0.000 1.206 50 A CA -0.666 51.416 52.037 0.075 0.000 0.835 50 A CB 0.514 19.741 19.000 0.377 0.000 1.164 50 A HN 0.858 nan 8.150 nan 0.000 0.505 51 H N 2.143 121.301 119.070 0.147 0.000 2.539 51 H HA 0.514 5.073 4.556 0.005 0.000 0.332 51 H C -1.104 174.266 175.328 0.069 0.000 1.031 51 H CA -0.145 55.960 56.048 0.095 0.000 1.206 51 H CB 1.466 31.263 29.762 0.059 0.000 1.446 51 H HN 0.537 nan 8.280 nan 0.000 0.496 52 I N 5.095 125.748 120.570 0.138 0.000 2.509 52 I HA 0.373 4.546 4.170 0.005 0.000 0.293 52 I C 0.066 176.251 176.117 0.112 0.000 1.020 52 I CA -0.672 60.703 61.300 0.125 0.000 1.088 52 I CB 2.036 40.085 38.000 0.081 0.000 1.267 52 I HN 0.439 nan 8.210 nan 0.000 0.430 53 I N 2.901 123.506 120.570 0.060 0.000 2.913 53 I HA 0.657 4.830 4.170 0.005 0.000 0.302 53 I C -1.961 174.040 176.117 -0.194 0.000 1.246 53 I CA -0.930 60.307 61.300 -0.105 0.000 1.010 53 I CB 2.553 40.502 38.000 -0.086 0.000 1.259 53 I HN 0.643 nan 8.210 nan 0.000 0.434 54 Y N 3.946 123.862 120.300 -0.640 0.000 2.565 54 Y HA 0.567 5.119 4.550 0.005 0.000 0.330 54 Y C -1.966 173.656 175.900 -0.464 0.000 1.150 54 Y CA -0.637 57.110 58.100 -0.588 0.000 1.055 54 Y CB 1.938 39.847 38.460 -0.919 0.000 1.337 54 Y HN 0.962 nan 8.280 nan 0.000 0.457 55 N N 0.325 118.398 118.700 -1.046 0.000 2.331 55 N HA 0.328 5.071 4.740 0.005 0.000 0.280 55 N C -0.575 174.449 175.510 -0.810 0.000 1.155 55 N CA -0.219 52.425 53.050 -0.676 0.000 0.822 55 N CB 1.842 40.107 38.487 -0.370 0.000 1.619 55 N HN 0.448 nan 8.380 nan 0.000 0.476 56 S N 0.000 115.463 115.700 -0.395 0.000 2.481 56 S HA -0.068 4.405 4.470 0.005 0.000 0.231 56 S C 1.307 175.788 174.600 -0.198 0.000 0.996 56 S CA 0.722 58.783 58.200 -0.232 0.000 0.942 56 S CB -0.442 62.727 63.200 -0.052 0.000 0.768 56 S HN 0.373 nan 8.310 nan 0.000 0.520 57 V N 2.627 122.420 119.914 -0.203 0.000 2.255 57 V HA -0.108 4.015 4.120 0.005 0.000 0.243 57 V C 2.370 178.366 176.094 -0.164 0.000 1.038 57 V CA 1.997 64.207 62.300 -0.149 0.000 1.008 57 V CB -0.729 31.018 31.823 -0.126 0.000 0.645 57 V HN 0.387 nan 8.190 nan 0.000 0.449 58 D N -0.268 120.006 120.400 -0.211 0.000 2.144 58 D HA -0.082 4.561 4.640 0.005 0.000 0.200 58 D C 1.142 177.326 176.300 -0.193 0.000 0.978 58 D CA 0.620 54.507 54.000 -0.188 0.000 0.833 58 D CB -0.246 40.435 40.800 -0.199 0.000 0.961 58 D HN 0.403 nan 8.370 nan 0.000 0.470 59 K N -0.327 119.893 120.400 -0.300 0.000 3.150 59 K HA -0.246 4.077 4.320 0.005 0.000 0.267 59 K C -0.137 176.433 176.600 -0.050 0.000 1.028 59 K CA 0.279 56.457 56.287 -0.183 0.000 0.753 59 K CB -1.022 31.443 32.500 -0.059 0.000 1.288 59 K HN 0.168 nan 8.250 nan 0.000 0.473 60 R N 0.980 121.404 120.500 -0.127 0.000 2.538 60 R HA 0.418 4.761 4.340 0.005 0.000 0.292 60 R C -1.545 174.854 176.300 0.164 0.000 1.008 60 R CA -0.948 55.165 56.100 0.022 0.000 0.896 60 R CB 1.042 31.311 30.300 -0.051 0.000 1.187 60 R HN 0.091 nan 8.270 nan 0.000 0.440 61 L N 3.283 124.696 121.223 0.316 0.000 2.265 61 L HA 0.559 4.902 4.340 0.005 0.000 0.288 61 L C -1.169 175.834 176.870 0.220 0.000 1.058 61 L CA 0.503 55.551 54.840 0.346 0.000 0.809 61 L CB 1.594 43.864 42.059 0.352 0.000 1.179 61 L HN 0.755 nan 8.230 nan 0.000 0.429 62 S N 3.570 119.364 115.700 0.158 0.000 2.526 62 S HA 0.957 5.430 4.470 0.005 0.000 0.293 62 S C -0.821 173.855 174.600 0.127 0.000 1.092 62 S CA -0.428 57.845 58.200 0.122 0.000 0.980 62 S CB 1.823 65.062 63.200 0.066 0.000 1.048 62 S HN 0.920 nan 8.310 nan 0.000 0.483 63 A N 1.810 124.704 122.820 0.124 0.000 2.475 63 A HA 0.866 5.189 4.320 0.005 0.000 0.301 63 A C -1.366 176.285 177.584 0.112 0.000 1.059 63 A CA -0.734 51.378 52.037 0.125 0.000 0.710 63 A CB 1.282 20.355 19.000 0.122 0.000 1.288 63 A HN 0.707 nan 8.150 nan 0.000 0.408 64 V N 0.917 120.912 119.914 0.134 0.000 2.623 64 V HA 0.612 4.735 4.120 0.005 0.000 0.304 64 V C -0.742 175.429 176.094 0.128 0.000 1.054 64 V CA -0.675 61.708 62.300 0.138 0.000 0.882 64 V CB 1.448 33.379 31.823 0.179 0.000 1.002 64 V HN 0.688 nan 8.190 nan 0.000 0.424 65 V N 3.785 123.748 119.914 0.082 0.000 2.407 65 V HA 0.748 4.871 4.120 0.005 0.000 0.291 65 V C 0.133 176.283 176.094 0.093 0.000 1.018 65 V CA -0.149 62.172 62.300 0.036 0.000 0.842 65 V CB 1.747 33.514 31.823 -0.094 0.000 0.996 65 V HN 1.099 nan 8.190 nan 0.000 0.426 66 S N 4.248 119.966 115.700 0.031 0.000 2.634 66 S HA 0.881 5.355 4.470 0.005 0.000 0.296 66 S C -1.366 173.201 174.600 -0.054 0.000 1.104 66 S CA -0.743 57.503 58.200 0.076 0.000 0.920 66 S CB 2.105 65.373 63.200 0.113 0.000 1.111 66 S HN 0.393 nan 8.310 nan 0.000 0.493 67 Y N -0.128 120.214 120.300 0.069 0.000 2.602 67 Y HA 0.624 5.177 4.550 0.006 0.000 0.342 67 Y C -2.594 173.309 175.900 0.004 0.000 1.029 67 Y CA -2.169 55.935 58.100 0.006 0.000 1.080 67 Y CB 1.609 40.072 38.460 0.004 0.000 1.284 67 Y HN 0.490 nan 8.280 nan 0.000 0.485 68 P HA 0.082 nan 4.420 nan 0.000 0.272 68 P C 0.182 177.527 177.300 0.075 0.000 1.223 68 P CA 0.514 63.669 63.100 0.091 0.000 0.784 68 P CB 0.462 32.197 31.700 0.059 0.000 0.923 69 N N 0.984 119.715 118.700 0.051 0.000 2.946 69 N HA -0.227 4.517 4.740 0.005 0.000 0.207 69 N C -0.331 175.207 175.510 0.047 0.000 0.906 69 N CA 1.276 54.346 53.050 0.033 0.000 1.035 69 N CB -1.750 36.742 38.487 0.008 0.000 0.998 69 N HN 0.669 nan 8.380 nan 0.000 0.595 70 A N 1.373 124.241 122.820 0.079 0.000 1.655 70 A HA -0.152 4.171 4.320 0.005 0.000 0.342 70 A C -0.242 177.406 177.584 0.106 0.000 0.810 70 A CA 1.489 53.591 52.037 0.109 0.000 1.558 70 A CB -0.642 18.425 19.000 0.112 0.000 0.633 70 A HN 0.479 nan 8.150 nan 0.000 0.178 71 D N 2.910 123.397 120.400 0.145 0.000 2.412 71 D HA 0.487 5.130 4.640 0.005 0.000 0.224 71 D C -0.179 176.250 176.300 0.215 0.000 1.093 71 D CA -0.295 53.794 54.000 0.148 0.000 0.850 71 D CB 0.912 41.785 40.800 0.121 0.000 1.046 71 D HN 0.240 nan 8.370 nan 0.000 0.507 72 S N 0.682 116.483 115.700 0.168 0.000 2.617 72 S HA 0.775 5.249 4.470 0.005 0.000 0.283 72 S C -0.220 174.490 174.600 0.182 0.000 1.189 72 S CA -0.770 57.534 58.200 0.174 0.000 1.036 72 S CB 1.610 64.888 63.200 0.129 0.000 1.014 72 S HN 0.735 nan 8.310 nan 0.000 0.522 73 A N 1.498 124.433 122.820 0.193 0.000 2.414 73 A HA 0.850 5.173 4.320 0.005 0.000 0.306 73 A C -0.320 177.340 177.584 0.126 0.000 1.054 73 A CA -0.746 51.400 52.037 0.182 0.000 0.724 73 A CB 1.742 20.899 19.000 0.262 0.000 1.267 73 A HN 0.752 nan 8.150 nan 0.000 0.418 74 T N -0.644 113.977 114.554 0.112 0.000 2.956 74 T HA 0.615 4.968 4.350 0.005 0.000 0.312 74 T C -1.805 172.953 174.700 0.097 0.000 1.151 74 T CA -0.468 61.690 62.100 0.096 0.000 1.024 74 T CB 1.335 70.255 68.868 0.087 0.000 1.140 74 T HN 1.842 nan 8.240 nan 0.000 0.473 75 V N 3.115 123.089 119.914 0.099 0.000 2.808 75 V HA 0.827 4.950 4.120 0.005 0.000 0.308 75 V C -0.933 175.238 176.094 0.128 0.000 1.099 75 V CA -0.253 62.114 62.300 0.110 0.000 0.920 75 V CB 2.421 34.309 31.823 0.109 0.000 1.014 75 V HN 1.184 nan 8.190 nan 0.000 0.425 76 S N 5.029 120.815 115.700 0.144 0.000 2.568 76 S HA 0.825 5.299 4.470 0.005 0.000 0.293 76 S C -1.862 172.892 174.600 0.257 0.000 1.089 76 S CA -0.461 57.838 58.200 0.165 0.000 0.945 76 S CB 1.907 65.171 63.200 0.107 0.000 1.077 76 S HN 0.802 nan 8.310 nan 0.000 0.485 77 Y N 1.258 121.611 120.300 0.087 0.000 2.399 77 Y HA 0.299 4.852 4.550 0.005 0.000 0.327 77 Y C -1.684 174.273 175.900 0.096 0.000 1.111 77 Y CA -1.099 57.052 58.100 0.085 0.000 1.047 77 Y CB 1.145 39.661 38.460 0.092 0.000 1.259 77 Y HN 0.558 nan 8.280 nan 0.000 0.434 78 D N 5.018 125.116 120.400 -0.504 0.000 2.339 78 D HA 0.398 5.041 4.640 0.005 0.000 0.256 78 D C -0.950 175.076 176.300 -0.457 0.000 1.214 78 D CA 0.632 54.419 54.000 -0.355 0.000 0.877 78 D CB 1.660 42.294 40.800 -0.276 0.000 1.111 78 D HN 0.352 nan 8.370 nan 0.000 0.478 79 V N 2.467 122.314 119.914 -0.111 0.000 2.882 79 V HA 0.110 4.233 4.120 0.005 0.000 0.295 79 V C -1.689 174.490 176.094 0.141 0.000 1.273 79 V CA -0.899 61.401 62.300 -0.001 0.000 0.949 79 V CB 2.520 34.410 31.823 0.113 0.000 1.071 79 V HN 0.312 nan 8.190 nan 0.000 0.432 80 D N 5.508 125.955 120.400 0.078 0.000 2.453 80 D HA 0.294 4.937 4.640 0.005 0.000 0.223 80 D C 1.340 177.668 176.300 0.046 0.000 1.183 80 D CA -0.088 53.968 54.000 0.092 0.000 0.933 80 D CB 0.700 41.498 40.800 -0.004 0.000 1.038 80 D HN 0.582 nan 8.370 nan 0.000 0.513 81 L N 2.107 123.367 121.223 0.062 0.000 2.270 81 L HA -0.205 4.138 4.340 0.005 0.000 0.217 81 L C 1.294 178.123 176.870 -0.068 0.000 1.107 81 L CA 0.820 55.642 54.840 -0.029 0.000 0.772 81 L CB -0.215 41.737 42.059 -0.177 0.000 0.902 81 L HN 0.316 nan 8.230 nan 0.000 0.439 82 D N 0.074 120.312 120.400 -0.271 0.000 2.221 82 D HA -0.145 4.498 4.640 0.005 0.000 0.204 82 D C 1.658 177.686 176.300 -0.454 0.000 0.982 82 D CA 0.991 54.505 54.000 -0.810 0.000 0.857 82 D CB -0.166 40.161 40.800 -0.789 0.000 0.934 82 D HN 0.331 nan 8.370 nan 0.000 0.475 83 N N -0.664 117.928 118.700 -0.179 0.000 2.280 83 N HA 0.031 4.775 4.740 0.005 0.000 0.192 83 N C 1.216 176.747 175.510 0.035 0.000 1.109 83 N CA 0.083 53.098 53.050 -0.060 0.000 0.855 83 N CB 1.095 39.557 38.487 -0.042 0.000 0.974 83 N HN 0.111 nan 8.380 nan 0.000 0.482 84 V N -0.025 119.929 119.914 0.067 0.000 2.854 84 V HA 0.249 4.372 4.120 0.005 0.000 0.236 84 V C 0.832 177.020 176.094 0.158 0.000 1.157 84 V CA 0.366 62.729 62.300 0.105 0.000 1.187 84 V CB 0.406 32.288 31.823 0.097 0.000 0.949 84 V HN 0.009 nan 8.190 nan 0.000 0.488 85 L N 2.096 123.448 121.223 0.215 0.000 2.399 85 L HA 0.410 4.753 4.340 0.005 0.000 0.265 85 L C -2.170 174.944 176.870 0.407 0.000 1.089 85 L CA -1.688 53.310 54.840 0.263 0.000 0.802 85 L CB 0.898 43.100 42.059 0.238 0.000 1.180 85 L HN 0.127 nan 8.230 nan 0.000 0.454 86 P HA 0.030 nan 4.420 nan 0.000 0.274 86 P C 0.050 177.302 177.300 -0.080 0.000 1.256 86 P CA -0.351 62.850 63.100 0.168 0.000 0.795 86 P CB 0.866 32.624 31.700 0.096 0.000 1.038 87 E N 0.216 120.136 120.200 -0.466 0.000 2.077 87 E HA -0.141 4.212 4.350 0.005 0.000 0.193 87 E C -0.341 175.876 176.600 -0.639 0.000 0.989 87 E CA 1.027 56.744 56.400 -1.139 0.000 0.800 87 E CB 0.006 29.081 29.700 -1.042 0.000 0.746 87 E HN 0.399 nan 8.360 nan 0.000 0.452 88 W N 0.556 121.689 121.300 -0.279 0.000 2.529 88 W HA 0.402 5.064 4.660 0.004 0.000 0.321 88 W C -0.437 176.023 176.519 -0.099 0.000 1.047 88 W CA -0.796 56.449 57.345 -0.167 0.000 1.216 88 W CB 1.528 30.868 29.460 -0.200 0.000 1.357 88 W HN -0.154 nan 8.180 nan 0.000 0.489 89 V N 0.442 120.446 119.914 0.150 0.000 3.165 89 V HA 0.713 4.837 4.120 0.005 0.000 0.309 89 V C -1.041 175.085 176.094 0.054 0.000 1.267 89 V CA -1.856 60.486 62.300 0.069 0.000 1.067 89 V CB 2.191 34.020 31.823 0.010 0.000 1.082 89 V HN 0.530 nan 8.190 nan 0.000 0.451 90 R N -0.003 120.487 120.500 -0.016 0.000 2.686 90 R HA 0.818 5.161 4.340 0.005 0.000 0.286 90 R C -1.049 175.136 176.300 -0.192 0.000 0.969 90 R CA -0.505 55.565 56.100 -0.049 0.000 0.898 90 R CB 2.257 32.536 30.300 -0.035 0.000 1.183 90 R HN 1.054 nan 8.270 nan 0.000 0.456 91 V N -0.118 119.652 119.914 -0.240 0.000 2.732 91 V HA 1.027 5.150 4.120 0.005 0.000 0.310 91 V C 0.090 175.966 176.094 -0.364 0.000 1.053 91 V CA -0.321 61.700 62.300 -0.465 0.000 0.957 91 V CB 1.558 33.081 31.823 -0.499 0.000 1.018 91 V HN 0.880 nan 8.190 nan 0.000 0.452 92 G N 1.952 110.193 108.800 -0.933 0.000 2.550 92 G HA2 0.616 4.579 3.960 0.005 0.000 0.293 92 G HA3 0.616 4.579 3.960 0.005 0.000 0.293 92 G C -1.889 172.448 174.900 -0.939 0.000 1.402 92 G CA -1.045 43.597 45.100 -0.764 0.000 0.784 92 G HN 0.852 nan 8.290 nan 0.000 0.482 93 L N 0.368 121.290 121.223 -0.501 0.000 2.342 93 L HA 0.809 5.152 4.340 0.005 0.000 0.271 93 L C 0.110 177.040 176.870 0.100 0.000 1.008 93 L CA -0.861 53.807 54.840 -0.287 0.000 0.818 93 L CB 2.166 43.905 42.059 -0.533 0.000 1.296 93 L HN 0.588 nan 8.230 nan 0.000 0.427 94 S N 1.117 116.870 115.700 0.089 0.000 2.595 94 S HA 0.956 5.429 4.470 0.005 0.000 0.281 94 S C -1.511 173.075 174.600 -0.023 0.000 1.117 94 S CA -0.237 57.964 58.200 0.001 0.000 0.873 94 S CB 2.095 65.207 63.200 -0.148 0.000 1.108 94 S HN 0.802 nan 8.310 nan 0.000 0.477 95 A N 1.519 124.319 122.820 -0.033 0.000 2.594 95 A HA 0.787 5.110 4.320 0.005 0.000 0.296 95 A C -0.940 176.654 177.584 0.016 0.000 1.061 95 A CA -0.335 51.701 52.037 -0.002 0.000 0.689 95 A CB 1.281 20.281 19.000 0.001 0.000 1.280 95 A HN 1.614 nan 8.150 nan 0.000 0.406 96 S N 0.118 115.861 115.700 0.073 0.000 2.548 96 S HA 0.840 5.313 4.470 0.005 0.000 0.276 96 S C -0.447 174.271 174.600 0.196 0.000 1.129 96 S CA 0.102 58.372 58.200 0.117 0.000 0.931 96 S CB 1.488 64.762 63.200 0.123 0.000 1.068 96 S HN 1.966 nan 8.310 nan 0.000 0.480 97 T N 0.454 115.114 114.554 0.177 0.000 2.888 97 T HA 0.807 5.160 4.350 0.005 0.000 0.284 97 T C 0.841 175.715 174.700 0.291 0.000 1.017 97 T CA -0.308 61.914 62.100 0.203 0.000 1.022 97 T CB 1.156 70.106 68.868 0.137 0.000 1.013 97 T HN 1.004 nan 8.240 nan 0.000 0.465 98 G N 1.302 110.343 108.800 0.402 0.000 2.624 98 G HA2 0.415 4.378 3.960 0.005 0.000 0.217 98 G HA3 0.415 4.378 3.960 0.005 0.000 0.217 98 G C -0.099 174.989 174.900 0.314 0.000 1.506 98 G CA -0.907 44.465 45.100 0.455 0.000 1.072 98 G HN 0.711 nan 8.290 nan 0.000 0.568 99 L N 1.227 122.576 121.223 0.210 0.000 2.480 99 L HA 0.391 4.735 4.340 0.005 0.000 0.243 99 L C -1.131 175.538 176.870 -0.334 0.000 1.315 99 L CA 0.329 55.117 54.840 -0.086 0.000 1.231 99 L CB -1.696 40.214 42.059 -0.248 0.000 1.444 99 L HN 0.318 nan 8.230 nan 0.000 0.409 100 Y N -0.394 119.927 120.300 0.034 0.000 2.597 100 Y HA 0.311 4.864 4.550 0.005 0.000 0.340 100 Y C 0.259 176.163 175.900 0.005 0.000 1.097 100 Y CA -1.046 57.059 58.100 0.008 0.000 1.037 100 Y CB 1.652 40.111 38.460 -0.002 0.000 1.305 100 Y HN 0.010 nan 8.280 nan 0.000 0.463 101 K N 3.152 123.647 120.400 0.159 0.000 2.276 101 K HA 0.323 4.646 4.320 0.005 0.000 0.285 101 K C -0.947 175.705 176.600 0.087 0.000 1.062 101 K CA 0.151 56.491 56.287 0.088 0.000 0.918 101 K CB 0.416 32.947 32.500 0.051 0.000 1.055 101 K HN 0.970 nan 8.250 nan 0.000 0.477 102 E N 1.037 121.278 120.200 0.069 0.000 2.398 102 E HA 0.179 4.532 4.350 0.005 0.000 0.280 102 E C -1.401 175.226 176.600 0.045 0.000 1.122 102 E CA -0.970 55.460 56.400 0.049 0.000 0.873 102 E CB 0.694 30.420 29.700 0.044 0.000 1.294 102 E HN 0.522 nan 8.360 nan 0.000 0.435 103 T N -1.124 113.454 114.554 0.041 0.000 2.916 103 T HA 0.635 4.988 4.350 0.005 0.000 0.292 103 T C -0.722 174.010 174.700 0.054 0.000 1.064 103 T CA -0.992 61.132 62.100 0.040 0.000 1.011 103 T CB 1.159 70.047 68.868 0.034 0.000 1.152 103 T HN 0.515 nan 8.240 nan 0.000 0.510 104 N N 0.545 119.273 118.700 0.047 0.000 2.727 104 N HA 0.353 5.096 4.740 0.005 0.000 0.252 104 N C -1.282 174.253 175.510 0.042 0.000 1.283 104 N CA -0.558 52.528 53.050 0.060 0.000 0.782 104 N CB 1.374 39.884 38.487 0.038 0.000 1.199 104 N HN 0.602 nan 8.380 nan 0.000 0.520 105 T N 1.734 116.323 114.554 0.059 0.000 2.817 105 T HA 0.318 4.671 4.350 0.005 0.000 0.293 105 T C 0.196 174.932 174.700 0.060 0.000 0.964 105 T CA -0.163 61.958 62.100 0.035 0.000 1.085 105 T CB 0.898 69.790 68.868 0.040 0.000 0.921 105 T HN 0.162 nan 8.240 nan 0.000 0.502 106 I N 4.948 125.523 120.570 0.009 0.000 2.328 106 I HA 0.171 4.344 4.170 0.005 0.000 0.287 106 I C 0.431 176.636 176.117 0.147 0.000 1.012 106 I CA -0.591 60.751 61.300 0.070 0.000 1.195 106 I CB 1.342 39.336 38.000 -0.009 0.000 1.350 106 I HN 0.505 nan 8.210 nan 0.000 0.464 107 L N 4.543 125.898 121.223 0.220 0.000 2.209 107 L HA 0.081 4.424 4.340 0.005 0.000 0.207 107 L C 0.983 178.119 176.870 0.443 0.000 1.094 107 L CA 0.855 55.864 54.840 0.281 0.000 0.790 107 L CB -0.638 41.517 42.059 0.160 0.000 0.932 107 L HN 0.756 nan 8.230 nan 0.000 0.447 108 S N -2.932 113.049 115.700 0.468 0.000 2.537 108 S HA 0.517 4.990 4.470 0.005 0.000 0.271 108 S C -1.894 173.114 174.600 0.680 0.000 1.148 108 S CA -0.778 57.731 58.200 0.516 0.000 0.868 108 S CB 1.897 65.281 63.200 0.305 0.000 1.115 108 S HN 0.100 nan 8.310 nan 0.000 0.461 109 W N 2.724 124.320 121.300 0.493 0.000 3.259 109 W HA 0.713 5.377 4.660 0.007 0.000 0.331 109 W C -1.374 175.397 176.519 0.421 0.000 1.144 109 W CA -0.260 57.388 57.345 0.505 0.000 1.227 109 W CB 1.701 31.556 29.460 0.658 0.000 1.371 109 W HN 1.337 nan 8.180 nan 0.000 0.491 110 S N 5.002 120.818 115.700 0.193 0.000 2.546 110 S HA 0.869 5.342 4.470 0.005 0.000 0.274 110 S C -1.713 172.622 174.600 -0.442 0.000 1.121 110 S CA -0.617 57.420 58.200 -0.270 0.000 0.887 110 S CB 2.459 65.609 63.200 -0.084 0.000 1.094 110 S HN 0.673 nan 8.310 nan 0.000 0.474 111 F N 0.678 119.927 119.950 -1.168 0.000 2.631 111 F HA 0.763 5.293 4.527 0.006 0.000 0.308 111 F C -1.318 174.114 175.800 -0.614 0.000 1.097 111 F CA -0.021 57.427 58.000 -0.920 0.000 0.952 111 F CB 2.247 40.425 39.000 -1.369 0.000 1.307 111 F HN 0.772 nan 8.300 nan 0.000 0.450 112 T N 2.932 116.851 114.554 -1.058 0.000 3.172 112 T HA 0.472 4.825 4.350 0.005 0.000 0.320 112 T C -1.630 172.604 174.700 -0.776 0.000 1.085 112 T CA -0.722 61.010 62.100 -0.614 0.000 1.052 112 T CB 1.516 70.236 68.868 -0.248 0.000 1.107 112 T HN 0.620 nan 8.240 nan 0.000 0.458 113 S N 2.544 117.992 115.700 -0.419 0.000 2.521 113 S HA 0.766 5.239 4.470 0.005 0.000 0.295 113 S C -1.352 173.220 174.600 -0.048 0.000 1.098 113 S CA -0.741 57.360 58.200 -0.165 0.000 0.999 113 S CB 0.751 63.989 63.200 0.064 0.000 1.034 113 S HN 0.592 nan 8.310 nan 0.000 0.483 114 K N 3.104 123.491 120.400 -0.021 0.000 2.468 114 K HA 0.578 4.901 4.320 0.005 0.000 0.252 114 K C -1.563 175.029 176.600 -0.013 0.000 0.932 114 K CA -0.541 55.732 56.287 -0.023 0.000 0.794 114 K CB 1.950 34.422 32.500 -0.046 0.000 1.241 114 K HN 0.514 nan 8.250 nan 0.000 0.428 115 L N 3.602 124.808 121.223 -0.028 0.000 2.377 115 L HA 0.417 4.760 4.340 0.005 0.000 0.270 115 L C -0.819 176.033 176.870 -0.029 0.000 0.991 115 L CA -0.719 54.093 54.840 -0.046 0.000 0.851 115 L CB 1.385 43.372 42.059 -0.120 0.000 1.218 115 L HN 0.382 nan 8.230 nan 0.000 0.420 116 K N 2.418 122.806 120.400 -0.020 0.000 2.263 116 K HA 0.487 4.810 4.320 0.005 0.000 0.272 116 K C -0.340 176.257 176.600 -0.006 0.000 1.033 116 K CA -0.443 55.839 56.287 -0.009 0.000 0.884 116 K CB 2.344 34.836 32.500 -0.013 0.000 1.107 116 K HN 0.382 nan 8.250 nan 0.000 0.460 117 S N 1.147 116.849 115.700 0.003 0.000 2.661 117 S HA 0.094 4.567 4.470 0.005 0.000 0.265 117 S C 1.832 176.434 174.600 0.004 0.000 1.225 117 S CA 0.114 58.318 58.200 0.007 0.000 0.986 117 S CB 0.724 63.933 63.200 0.015 0.000 1.008 117 S HN 0.804 nan 8.310 nan 0.000 0.565 118 N N 0.461 119.164 118.700 0.004 0.000 2.244 118 N HA -0.037 4.706 4.740 0.005 0.000 0.183 118 N C 0.930 176.436 175.510 -0.007 0.000 1.016 118 N CA 1.178 54.226 53.050 -0.002 0.000 0.866 118 N CB -0.598 37.890 38.487 0.001 0.000 0.980 118 N HN 0.659 nan 8.380 nan 0.000 0.430 119 S N 0.580 116.280 115.700 0.000 0.000 2.546 119 S HA 0.169 4.642 4.470 0.005 0.000 0.290 119 S C 0.196 174.787 174.600 -0.015 0.000 1.290 119 S CA -0.102 58.095 58.200 -0.004 0.000 1.069 119 S CB -0.356 62.851 63.200 0.011 0.000 0.846 119 S HN 0.484 nan 8.310 nan 0.000 0.495 120 T N 4.949 119.470 114.554 -0.055 0.000 2.853 120 T HA 0.176 4.529 4.350 0.005 0.000 0.298 120 T C 0.238 174.892 174.700 -0.077 0.000 0.978 120 T CA 0.445 62.468 62.100 -0.129 0.000 1.152 120 T CB -0.546 68.178 68.868 -0.240 0.000 0.914 120 T HN 0.939 nan 8.240 nan 0.000 0.539 121 H N 0.449 119.516 119.070 -0.005 0.000 2.933 121 H HA -0.145 4.413 4.556 0.003 0.000 0.301 121 H C 0.834 176.161 175.328 -0.001 0.000 1.280 121 H CA 0.080 56.125 56.048 -0.005 0.000 1.155 121 H CB -0.928 28.832 29.762 -0.003 0.000 1.379 121 H HN 0.705 nan 8.280 nan 0.000 0.419 122 E N -0.299 119.964 120.200 0.106 0.000 2.209 122 E HA -0.072 4.281 4.350 0.005 0.000 0.196 122 E C 0.762 177.387 176.600 0.041 0.000 0.993 122 E CA 1.308 57.742 56.400 0.056 0.000 0.819 122 E CB -0.150 29.569 29.700 0.033 0.000 0.745 122 E HN 0.421 nan 8.360 nan 0.000 0.477 123 T N 1.786 116.361 114.554 0.036 0.000 2.905 123 T HA 0.130 4.483 4.350 0.005 0.000 0.299 123 T C -0.082 174.630 174.700 0.019 0.000 1.024 123 T CA -0.073 62.037 62.100 0.016 0.000 1.151 123 T CB 0.066 68.935 68.868 0.001 0.000 0.987 123 T HN 0.032 nan 8.240 nan 0.000 0.535 124 N N 1.343 120.051 118.700 0.013 0.000 2.354 124 N HA 0.664 5.407 4.740 0.005 0.000 0.287 124 N C -1.069 174.454 175.510 0.021 0.000 1.016 124 N CA -0.443 52.624 53.050 0.028 0.000 0.871 124 N CB 1.815 40.319 38.487 0.028 0.000 1.299 124 N HN 0.856 nan 8.380 nan 0.000 0.482 125 A N 1.514 124.356 122.820 0.037 0.000 2.515 125 A HA 0.762 5.085 4.320 0.005 0.000 0.298 125 A C -1.807 175.819 177.584 0.070 0.000 1.059 125 A CA -0.523 51.533 52.037 0.031 0.000 0.698 125 A CB 1.173 20.172 19.000 -0.001 0.000 1.289 125 A HN 0.544 nan 8.150 nan 0.000 0.404 126 L N 1.412 122.685 121.223 0.083 0.000 2.386 126 L HA 0.877 5.220 4.340 0.005 0.000 0.271 126 L C -1.063 175.865 176.870 0.096 0.000 0.993 126 L CA -0.129 54.791 54.840 0.133 0.000 0.819 126 L CB 2.030 44.222 42.059 0.221 0.000 1.294 126 L HN 0.945 nan 8.230 nan 0.000 0.414 127 H N 4.077 123.121 119.070 -0.043 0.000 2.966 127 H HA 0.645 5.204 4.556 0.005 0.000 0.347 127 H C -1.909 173.321 175.328 -0.164 0.000 1.048 127 H CA -0.666 55.276 56.048 -0.177 0.000 1.295 127 H CB 1.232 30.894 29.762 -0.167 0.000 1.744 127 H HN 0.534 nan 8.280 nan 0.000 0.513 128 F N 3.331 122.689 119.950 -0.987 0.000 2.576 128 F HA 0.659 5.189 4.527 0.005 0.000 0.313 128 F C -1.490 173.669 175.800 -1.069 0.000 1.078 128 F CA -1.382 55.991 58.000 -1.044 0.000 0.921 128 F CB 1.822 40.124 39.000 -1.163 0.000 1.232 128 F HN 0.557 nan 8.300 nan 0.000 0.459 129 M N 4.249 123.470 119.600 -0.631 0.000 2.183 129 M HA 0.564 5.048 4.480 0.005 0.000 0.277 129 M C -2.486 173.582 176.300 -0.387 0.000 0.995 129 M CA -0.295 54.770 55.300 -0.391 0.000 0.969 129 M CB 1.357 33.828 32.600 -0.215 0.000 1.659 129 M HN 0.678 nan 8.290 nan 0.000 0.462 130 F N 3.927 123.849 119.950 -0.046 0.000 2.426 130 F HA 0.459 4.990 4.527 0.007 0.000 0.348 130 F C 0.662 176.345 175.800 -0.195 0.000 1.124 130 F CA -0.466 57.393 58.000 -0.235 0.000 1.008 130 F CB 1.204 39.912 39.000 -0.488 0.000 1.139 130 F HN 0.604 nan 8.300 nan 0.000 0.452 131 N N 1.335 120.020 118.700 -0.025 0.000 2.171 131 N HA 0.031 4.774 4.740 0.005 0.000 0.212 131 N C -0.717 174.796 175.510 0.005 0.000 1.184 131 N CA 0.294 53.364 53.050 0.034 0.000 0.888 131 N CB 0.779 39.292 38.487 0.043 0.000 1.038 131 N HN 0.577 nan 8.380 nan 0.000 0.517 132 Q N 0.211 119.940 119.800 -0.117 0.000 2.313 132 Q HA 0.205 4.549 4.340 0.005 0.000 0.255 132 Q C -1.710 174.207 176.000 -0.138 0.000 0.944 132 Q CA -0.317 55.469 55.803 -0.029 0.000 0.881 132 Q CB 0.834 29.591 28.738 0.033 0.000 1.375 132 Q HN -0.102 nan 8.270 nan 0.000 0.422 133 F N 1.071 121.104 119.950 0.139 0.000 2.399 133 F HA 0.458 4.989 4.527 0.006 0.000 0.334 133 F C 0.947 176.792 175.800 0.075 0.000 1.097 133 F CA -0.243 57.816 58.000 0.098 0.000 1.076 133 F CB 1.828 40.844 39.000 0.027 0.000 1.162 133 F HN 0.392 nan 8.300 nan 0.000 0.495 134 S N 1.644 117.475 115.700 0.218 0.000 2.690 134 S HA 0.308 4.781 4.470 0.005 0.000 0.291 134 S C 1.037 175.709 174.600 0.119 0.000 1.138 134 S CA -0.737 57.546 58.200 0.139 0.000 1.013 134 S CB 1.576 64.836 63.200 0.101 0.000 1.053 134 S HN 0.698 nan 8.310 nan 0.000 0.539 135 K N 1.183 121.631 120.400 0.081 0.000 2.152 135 K HA -0.039 4.284 4.320 0.005 0.000 0.206 135 K C -0.070 176.557 176.600 0.045 0.000 1.048 135 K CA 1.784 58.105 56.287 0.057 0.000 0.933 135 K CB -0.150 32.376 32.500 0.042 0.000 0.721 135 K HN 0.575 nan 8.250 nan 0.000 0.447 136 D N 0.656 121.082 120.400 0.044 0.000 2.462 136 D HA 0.130 4.773 4.640 0.005 0.000 0.249 136 D C -1.468 174.855 176.300 0.038 0.000 1.117 136 D CA -0.344 53.673 54.000 0.028 0.000 0.900 136 D CB 0.979 41.787 40.800 0.014 0.000 1.039 136 D HN 0.051 nan 8.370 nan 0.000 0.516 137 Q N 2.712 122.541 119.800 0.048 0.000 2.636 137 Q HA 0.220 4.563 4.340 0.005 0.000 0.233 137 Q C 0.568 176.578 176.000 0.017 0.000 1.143 137 Q CA -0.194 55.652 55.803 0.072 0.000 0.969 137 Q CB 0.537 29.344 28.738 0.115 0.000 1.185 137 Q HN 0.256 nan 8.270 nan 0.000 0.546 138 K N 0.672 121.053 120.400 -0.031 0.000 2.519 138 K HA -0.111 4.212 4.320 0.005 0.000 0.196 138 K C 0.125 176.575 176.600 -0.250 0.000 1.041 138 K CA 1.203 57.411 56.287 -0.132 0.000 0.954 138 K CB 0.366 32.771 32.500 -0.159 0.000 0.774 138 K HN 0.531 nan 8.250 nan 0.000 0.480 139 D N -0.128 120.193 120.400 -0.132 0.000 2.368 139 D HA 0.031 4.674 4.640 0.005 0.000 0.218 139 D C 0.103 176.330 176.300 -0.121 0.000 1.112 139 D CA 0.023 53.895 54.000 -0.212 0.000 0.834 139 D CB 0.095 40.847 40.800 -0.079 0.000 0.953 139 D HN 0.024 nan 8.370 nan 0.000 0.505 140 L N 0.560 121.779 121.223 -0.006 0.000 2.365 140 L HA 0.479 4.822 4.340 0.005 0.000 0.273 140 L C -0.398 176.515 176.870 0.072 0.000 1.000 140 L CA -1.012 53.860 54.840 0.053 0.000 0.819 140 L CB 2.657 44.746 42.059 0.049 0.000 1.284 140 L HN -0.169 nan 8.230 nan 0.000 0.418 141 I N 4.352 124.976 120.570 0.090 0.000 2.306 141 I HA 0.291 4.464 4.170 0.005 0.000 0.288 141 I C -0.414 175.734 176.117 0.051 0.000 1.036 141 I CA -0.357 60.990 61.300 0.079 0.000 1.221 141 I CB 1.151 39.182 38.000 0.051 0.000 1.385 141 I HN 0.342 nan 8.210 nan 0.000 0.472 142 L N 7.272 128.513 121.223 0.031 0.000 2.292 142 L HA 0.429 4.772 4.340 0.005 0.000 0.284 142 L C -0.185 176.687 176.870 0.004 0.000 1.065 142 L CA -0.329 54.517 54.840 0.010 0.000 0.806 142 L CB 0.954 43.010 42.059 -0.005 0.000 1.175 142 L HN 0.557 nan 8.230 nan 0.000 0.431 143 Q N 1.553 121.351 119.800 -0.004 0.000 2.394 143 Q HA 0.632 4.975 4.340 0.005 0.000 0.273 143 Q C 0.309 176.292 176.000 -0.027 0.000 1.089 143 Q CA -0.212 55.581 55.803 -0.016 0.000 0.812 143 Q CB 2.595 31.321 28.738 -0.020 0.000 1.353 143 Q HN 0.817 nan 8.270 nan 0.000 0.438 144 G N 1.993 110.775 108.800 -0.030 0.000 2.527 144 G HA2 -0.283 3.680 3.960 0.005 0.000 0.268 144 G HA3 -0.283 3.680 3.960 0.005 0.000 0.268 144 G C -0.188 174.698 174.900 -0.024 0.000 1.175 144 G CA 0.205 45.287 45.100 -0.031 0.000 0.962 144 G HN 0.721 nan 8.290 nan 0.000 0.560 145 D N 2.003 122.389 120.400 -0.023 0.000 2.328 145 D HA 0.441 5.084 4.640 0.005 0.000 0.226 145 D C 1.392 177.678 176.300 -0.024 0.000 1.066 145 D CA 0.891 54.880 54.000 -0.018 0.000 0.861 145 D CB -0.125 40.669 40.800 -0.012 0.000 0.912 145 D HN 0.872 nan 8.370 nan 0.000 0.521 146 A N 1.074 123.875 122.820 -0.032 0.000 2.477 146 A HA 0.448 4.771 4.320 0.005 0.000 0.246 146 A C 0.797 178.354 177.584 -0.044 0.000 1.078 146 A CA 0.159 52.168 52.037 -0.046 0.000 0.770 146 A CB 0.128 19.098 19.000 -0.051 0.000 1.011 146 A HN 0.180 nan 8.150 nan 0.000 0.494 147 T N -0.946 113.573 114.554 -0.058 0.000 2.821 147 T HA 0.783 5.136 4.350 0.005 0.000 0.306 147 T C -0.351 174.309 174.700 -0.068 0.000 1.313 147 T CA -0.094 61.978 62.100 -0.045 0.000 1.012 147 T CB 1.449 70.302 68.868 -0.025 0.000 1.298 147 T HN 1.301 nan 8.240 nan 0.000 0.502 148 T N -2.610 111.923 114.554 -0.035 0.000 2.907 148 T HA 0.791 5.144 4.350 0.005 0.000 0.290 148 T C 1.100 175.822 174.700 0.037 0.000 1.066 148 T CA -0.098 61.993 62.100 -0.015 0.000 1.012 148 T CB 1.192 70.085 68.868 0.042 0.000 1.184 148 T HN 2.197 nan 8.240 nan 0.000 0.522 149 G N 0.579 109.429 108.800 0.085 0.000 2.279 149 G HA2 -0.242 3.721 3.960 0.005 0.000 0.223 149 G HA3 -0.242 3.721 3.960 0.005 0.000 0.223 149 G C 0.340 175.281 174.900 0.070 0.000 1.015 149 G CA -0.023 45.128 45.100 0.085 0.000 0.621 149 G HN 1.222 nan 8.290 nan 0.000 0.506 150 T N 2.234 116.817 114.554 0.048 0.000 2.891 150 T HA 0.414 4.768 4.350 0.005 0.000 0.258 150 T C 0.651 175.386 174.700 0.058 0.000 0.942 150 T CA 0.946 63.071 62.100 0.040 0.000 1.200 150 T CB 0.303 69.183 68.868 0.021 0.000 0.922 150 T HN 0.459 nan 8.240 nan 0.000 0.585 151 D N 1.804 122.241 120.400 0.062 0.000 3.028 151 D HA -0.177 4.467 4.640 0.005 0.000 0.207 151 D C 1.309 177.670 176.300 0.102 0.000 1.100 151 D CA 2.170 56.213 54.000 0.071 0.000 0.995 151 D CB -1.372 39.468 40.800 0.066 0.000 1.108 151 D HN 1.052 nan 8.370 nan 0.000 0.421 152 G N -1.355 107.521 108.800 0.126 0.000 2.157 152 G HA2 -0.308 3.655 3.960 0.005 0.000 0.239 152 G HA3 -0.308 3.655 3.960 0.005 0.000 0.239 152 G C 0.256 175.342 174.900 0.310 0.000 0.982 152 G CA 0.282 45.493 45.100 0.185 0.000 0.650 152 G HN 0.435 nan 8.290 nan 0.000 0.527 153 N N -0.625 118.207 118.700 0.220 0.000 2.530 153 N HA 0.741 5.484 4.740 0.005 0.000 0.283 153 N C -0.488 174.980 175.510 -0.070 0.000 1.238 153 N CA -0.599 52.564 53.050 0.187 0.000 0.971 153 N CB 1.321 39.860 38.487 0.087 0.000 1.195 153 N HN 0.386 nan 8.380 nan 0.000 0.583 154 L N 0.722 121.720 121.223 -0.376 0.000 2.319 154 L HA 0.383 4.726 4.340 0.005 0.000 0.281 154 L C -0.893 175.824 176.870 -0.254 0.000 1.005 154 L CA -0.330 54.178 54.840 -0.553 0.000 0.828 154 L CB 0.878 42.246 42.059 -1.151 0.000 1.227 154 L HN 0.273 nan 8.230 nan 0.000 0.415 155 E N 6.086 126.193 120.200 -0.156 0.000 2.055 155 E HA 0.211 4.564 4.350 0.005 0.000 0.274 155 E C 0.711 177.262 176.600 -0.082 0.000 0.949 155 E CA -0.168 56.184 56.400 -0.081 0.000 0.775 155 E CB 1.646 31.320 29.700 -0.044 0.000 1.097 155 E HN 0.768 nan 8.360 nan 0.000 0.404 156 L N 1.387 122.568 121.223 -0.070 0.000 2.044 156 L HA -0.088 4.256 4.340 0.005 0.000 0.205 156 L C 1.496 178.346 176.870 -0.033 0.000 1.075 156 L CA 1.179 55.983 54.840 -0.060 0.000 0.747 156 L CB -0.343 41.686 42.059 -0.050 0.000 0.903 156 L HN 0.407 nan 8.230 nan 0.000 0.435 157 T N -1.231 113.315 114.554 -0.013 0.000 2.944 157 T HA 0.441 4.795 4.350 0.005 0.000 0.284 157 T C 0.015 174.715 174.700 -0.000 0.000 1.010 157 T CA -1.001 61.100 62.100 0.001 0.000 1.025 157 T CB 1.424 70.304 68.868 0.021 0.000 1.079 157 T HN 0.189 nan 8.240 nan 0.000 0.516 158 R N 0.365 120.868 120.500 0.005 0.000 2.491 158 R HA 0.580 4.923 4.340 0.005 0.000 0.283 158 R C -0.221 176.085 176.300 0.010 0.000 1.072 158 R CA -0.883 55.219 56.100 0.004 0.000 1.048 158 R CB 0.316 30.617 30.300 0.003 0.000 0.983 158 R HN 0.495 nan 8.270 nan 0.000 0.450 159 V N 2.901 122.819 119.914 0.008 0.000 2.567 159 V HA 0.257 4.380 4.120 0.005 0.000 0.289 159 V C -0.293 175.808 176.094 0.011 0.000 1.049 159 V CA -0.460 61.847 62.300 0.012 0.000 0.969 159 V CB 1.796 33.625 31.823 0.010 0.000 0.995 159 V HN 0.975 nan 8.190 nan 0.000 0.471 160 S N 5.880 121.589 115.700 0.014 0.000 3.965 160 S HA 0.726 5.199 4.470 0.005 0.000 0.195 160 S C 0.203 174.809 174.600 0.010 0.000 1.449 160 S CA 0.404 58.611 58.200 0.011 0.000 0.965 160 S CB -0.561 62.647 63.200 0.013 0.000 1.459 160 S HN 1.453 nan 8.310 nan 0.000 0.476 168 S N -0.827 114.905 115.700 0.053 0.000 3.781 168 S HA -0.006 4.468 4.470 0.005 0.000 0.657 168 S C -0.172 174.449 174.600 0.034 0.000 0.579 168 S CA 0.963 59.192 58.200 0.048 0.000 1.435 168 S CB -1.211 62.003 63.200 0.025 0.000 0.862 168 S HN 2.156 nan 8.310 nan 0.000 0.955 169 S N 3.024 118.751 115.700 0.045 0.000 2.549 169 S HA 0.889 5.362 4.470 0.005 0.000 0.280 169 S C -0.810 173.806 174.600 0.025 0.000 1.109 169 S CA -0.167 58.049 58.200 0.027 0.000 0.905 169 S CB 2.030 65.247 63.200 0.028 0.000 1.081 169 S HN 1.087 nan 8.310 nan 0.000 0.477 170 V N 2.430 122.345 119.914 0.002 0.000 2.808 170 V HA 0.897 5.020 4.120 0.005 0.000 0.308 170 V C 0.411 176.487 176.094 -0.029 0.000 1.099 170 V CA -0.157 62.134 62.300 -0.014 0.000 0.920 170 V CB 1.789 33.592 31.823 -0.032 0.000 1.014 170 V HN 1.126 nan 8.190 nan 0.000 0.425 171 G N 3.390 112.167 108.800 -0.038 0.000 2.692 171 G HA2 0.848 4.812 3.960 0.005 0.000 0.291 171 G HA3 0.848 4.812 3.960 0.005 0.000 0.291 171 G C -1.633 173.236 174.900 -0.051 0.000 1.423 171 G CA -0.815 44.259 45.100 -0.042 0.000 0.843 171 G HN 0.578 nan 8.290 nan 0.000 0.486 172 R N -1.023 119.454 120.500 -0.037 0.000 2.710 172 R HA 0.746 5.089 4.340 0.005 0.000 0.270 172 R C -1.404 174.907 176.300 0.017 0.000 1.021 172 R CA -0.962 55.140 56.100 0.003 0.000 0.889 172 R CB 2.491 32.793 30.300 0.003 0.000 1.243 172 R HN 0.933 nan 8.270 nan 0.000 0.464 173 A N 2.269 125.112 122.820 0.038 0.000 2.385 173 A HA 0.640 4.963 4.320 0.005 0.000 0.290 173 A C -1.386 176.258 177.584 0.101 0.000 1.094 173 A CA -0.587 51.470 52.037 0.033 0.000 0.729 173 A CB 0.862 19.836 19.000 -0.044 0.000 1.194 173 A HN 0.404 nan 8.150 nan 0.000 0.442 174 L N 1.833 123.144 121.223 0.147 0.000 2.342 174 L HA 0.612 4.955 4.340 0.005 0.000 0.271 174 L C -0.199 176.801 176.870 0.217 0.000 1.008 174 L CA -0.479 54.459 54.840 0.163 0.000 0.818 174 L CB 1.335 43.444 42.059 0.083 0.000 1.296 174 L HN 0.681 nan 8.230 nan 0.000 0.427 175 F N 0.725 120.718 119.950 0.072 0.000 2.484 175 F HA 0.087 4.617 4.527 0.005 0.000 0.360 175 F C 1.064 176.851 175.800 -0.021 0.000 1.101 175 F CA 0.009 57.944 58.000 -0.109 0.000 1.251 175 F CB 0.523 39.236 39.000 -0.479 0.000 1.132 175 F HN 0.468 nan 8.300 nan 0.000 0.570 176 Y N 4.444 124.214 120.300 -0.882 0.000 2.128 176 Y HA -0.039 4.514 4.550 0.005 0.000 0.284 176 Y C 1.298 176.949 175.900 -0.416 0.000 1.154 176 Y CA 1.599 59.350 58.100 -0.582 0.000 1.149 176 Y CB -0.598 37.514 38.460 -0.580 0.000 0.976 176 Y HN 0.575 nan 8.280 nan 0.000 0.505 177 A N 1.254 123.835 122.820 -0.398 0.000 2.450 177 A HA 0.326 4.649 4.320 0.005 0.000 0.255 177 A C -2.397 175.259 177.584 0.121 0.000 1.096 177 A CA -1.272 50.755 52.037 -0.018 0.000 0.778 177 A CB -0.437 18.700 19.000 0.228 0.000 1.031 177 A HN 0.199 nan 8.150 nan 0.000 0.494 178 P HA 0.297 nan 4.420 nan 0.000 0.272 178 P C -0.835 176.693 177.300 0.379 0.000 1.223 178 P CA -0.125 63.092 63.100 0.194 0.000 0.784 178 P CB 0.818 32.603 31.700 0.141 0.000 0.923 179 V N 2.076 122.193 119.914 0.338 0.000 2.448 179 V HA 0.170 4.293 4.120 0.005 0.000 0.295 179 V C 0.014 176.132 176.094 0.040 0.000 1.025 179 V CA -0.441 62.014 62.300 0.258 0.000 0.859 179 V CB 1.073 33.016 31.823 0.200 0.000 0.988 179 V HN 0.576 nan 8.190 nan 0.000 0.431 180 H N 4.706 123.533 119.070 -0.404 0.000 3.118 180 H HA 0.299 4.858 4.556 0.005 0.000 0.266 180 H C 1.063 176.154 175.328 -0.396 0.000 1.465 180 H CA -0.228 55.230 56.048 -0.983 0.000 1.460 180 H CB 0.615 29.665 29.762 -1.187 0.000 1.661 180 H HN 0.738 nan 8.280 nan 0.000 0.516 181 I N 5.548 126.050 120.570 -0.114 0.000 3.059 181 I HA 0.000 4.173 4.170 0.005 0.000 0.270 181 I C -0.184 176.042 176.117 0.181 0.000 1.238 181 I CA 0.223 61.571 61.300 0.080 0.000 1.478 181 I CB 0.062 38.139 38.000 0.129 0.000 1.097 181 I HN 0.557 nan 8.210 nan 0.000 0.455 182 W N 0.458 121.703 121.300 -0.092 0.000 3.074 182 W HA 0.598 5.260 4.660 0.003 0.000 0.332 182 W C -1.678 174.719 176.519 -0.203 0.000 1.253 182 W CA -0.775 56.510 57.345 -0.101 0.000 1.180 182 W CB 0.756 30.228 29.460 0.020 0.000 1.445 182 W HN -0.211 nan 8.180 nan 0.000 0.573 183 E N 0.364 120.805 120.200 0.401 0.000 2.363 183 E HA 0.288 4.641 4.350 0.005 0.000 0.281 183 E C -0.314 176.508 176.600 0.370 0.000 0.953 183 E CA -0.435 56.121 56.400 0.260 0.000 0.778 183 E CB 2.484 32.114 29.700 -0.117 0.000 1.220 183 E HN 0.346 nan 8.360 nan 0.000 0.431 184 S N 0.817 116.743 115.700 0.377 0.000 2.447 184 S HA -0.102 4.371 4.470 0.005 0.000 0.233 184 S C 1.271 175.942 174.600 0.118 0.000 1.006 184 S CA 1.185 59.520 58.200 0.227 0.000 0.957 184 S CB -0.034 63.303 63.200 0.228 0.000 0.773 184 S HN 0.541 nan 8.310 nan 0.000 0.507 185 S N 0.766 116.529 115.700 0.105 0.000 2.614 185 S HA 0.614 5.087 4.470 0.005 0.000 0.230 185 S C 0.312 174.934 174.600 0.038 0.000 0.952 185 S CA -0.426 57.812 58.200 0.062 0.000 0.949 185 S CB 0.093 63.330 63.200 0.062 0.000 0.786 185 S HN 0.408 nan 8.310 nan 0.000 0.478 186 A N 0.780 123.622 122.820 0.037 0.000 2.303 186 A HA 0.733 5.056 4.320 0.005 0.000 0.317 186 A C 0.914 178.502 177.584 0.007 0.000 1.149 186 A CA -0.621 51.424 52.037 0.014 0.000 0.822 186 A CB 1.221 20.225 19.000 0.008 0.000 1.131 186 A HN 0.414 nan 8.150 nan 0.000 0.493 187 V N 2.428 122.339 119.914 -0.005 0.000 2.825 187 V HA 0.221 4.344 4.120 0.005 0.000 0.246 187 V C 0.414 176.492 176.094 -0.026 0.000 1.068 187 V CA 1.784 64.075 62.300 -0.015 0.000 1.088 187 V CB 0.379 32.193 31.823 -0.016 0.000 0.733 187 V HN 1.061 nan 8.190 nan 0.000 0.468 188 V N 0.825 120.724 119.914 -0.026 0.000 2.612 188 V HA 0.867 4.990 4.120 0.005 0.000 0.301 188 V C -0.569 175.512 176.094 -0.023 0.000 1.059 188 V CA 0.086 62.362 62.300 -0.039 0.000 0.886 188 V CB 1.210 32.999 31.823 -0.056 0.000 1.007 188 V HN 0.545 nan 8.190 nan 0.000 0.426 189 A N 5.145 127.962 122.820 -0.005 0.000 2.350 189 A HA 1.028 5.352 4.320 0.005 0.000 0.324 189 A C -0.185 177.424 177.584 0.042 0.000 1.118 189 A CA 0.067 52.132 52.037 0.047 0.000 0.783 189 A CB 1.830 20.904 19.000 0.123 0.000 1.236 189 A HN 1.970 nan 8.150 nan 0.000 0.457 190 S N 0.511 116.246 115.700 0.059 0.000 2.547 190 S HA 0.843 5.317 4.470 0.005 0.000 0.270 190 S C -0.818 173.833 174.600 0.085 0.000 1.150 190 S CA -0.662 57.544 58.200 0.010 0.000 0.850 190 S CB 1.061 64.196 63.200 -0.109 0.000 1.118 190 S HN 1.803 nan 8.310 nan 0.000 0.461 191 F N -0.672 119.297 119.950 0.032 0.000 2.629 191 F HA 0.929 5.458 4.527 0.004 0.000 0.316 191 F C -0.827 174.883 175.800 -0.150 0.000 1.081 191 F CA -0.867 57.047 58.000 -0.143 0.000 0.954 191 F CB 1.505 40.494 39.000 -0.019 0.000 1.337 191 F HN 0.936 nan 8.300 nan 0.000 0.474 192 E N 1.423 121.621 120.200 -0.003 0.000 2.347 192 E HA 0.682 5.035 4.350 0.005 0.000 0.285 192 E C -2.156 174.416 176.600 -0.047 0.000 0.925 192 E CA -0.891 55.501 56.400 -0.013 0.000 0.779 192 E CB 2.037 31.670 29.700 -0.112 0.000 1.233 192 E HN 1.219 nan 8.360 nan 0.000 0.414 193 A N 2.702 125.548 122.820 0.044 0.000 2.401 193 A HA 0.845 5.168 4.320 0.005 0.000 0.310 193 A C -0.966 176.622 177.584 0.007 0.000 1.075 193 A CA -0.535 51.480 52.037 -0.037 0.000 0.746 193 A CB 2.315 21.021 19.000 -0.491 0.000 1.277 193 A HN 0.453 nan 8.150 nan 0.000 0.425 194 T N 2.241 116.876 114.554 0.135 0.000 3.071 194 T HA 0.639 4.992 4.350 0.005 0.000 0.311 194 T C -1.358 173.612 174.700 0.450 0.000 1.042 194 T CA -0.207 62.027 62.100 0.224 0.000 1.028 194 T CB 0.783 69.769 68.868 0.197 0.000 1.068 194 T HN 1.091 nan 8.240 nan 0.000 0.451 195 F N -0.083 119.935 119.950 0.114 0.000 2.601 195 F HA 0.825 5.355 4.527 0.006 0.000 0.309 195 F C -0.397 175.504 175.800 0.168 0.000 1.089 195 F CA -1.779 56.339 58.000 0.198 0.000 0.940 195 F CB 0.546 39.613 39.000 0.111 0.000 1.273 195 F HN 0.466 nan 8.300 nan 0.000 0.450 196 T N 1.143 115.792 114.554 0.158 0.000 2.797 196 T HA 0.791 5.145 4.350 0.005 0.000 0.279 196 T C -0.881 173.830 174.700 0.018 0.000 0.991 196 T CA -0.424 61.664 62.100 -0.019 0.000 0.979 196 T CB 1.155 70.020 68.868 -0.005 0.000 0.943 196 T HN 0.764 nan 8.240 nan 0.000 0.444 197 F N 1.217 121.004 119.950 -0.271 0.000 2.598 197 F HA 0.843 5.373 4.527 0.005 0.000 0.327 197 F C -1.364 174.400 175.800 -0.060 0.000 1.057 197 F CA -2.301 55.589 58.000 -0.182 0.000 0.957 197 F CB 1.539 40.360 39.000 -0.298 0.000 1.278 197 F HN 0.612 nan 8.300 nan 0.000 0.484 198 L N 3.347 124.627 121.223 0.094 0.000 2.446 198 L HA 0.526 4.870 4.340 0.005 0.000 0.268 198 L C -1.615 175.340 176.870 0.142 0.000 0.975 198 L CA -0.484 54.386 54.840 0.051 0.000 0.848 198 L CB 1.465 43.542 42.059 0.029 0.000 1.225 198 L HN 0.712 nan 8.230 nan 0.000 0.410 199 I N 4.832 125.513 120.570 0.186 0.000 2.330 199 I HA 0.337 4.511 4.170 0.005 0.000 0.286 199 I C -0.222 175.939 176.117 0.074 0.000 1.025 199 I CA -0.376 61.021 61.300 0.161 0.000 1.197 199 I CB 1.498 39.639 38.000 0.235 0.000 1.358 199 I HN 0.439 nan 8.210 nan 0.000 0.467 200 K N 4.401 124.827 120.400 0.044 0.000 2.323 200 K HA 0.598 4.921 4.320 0.005 0.000 0.259 200 K C -0.964 175.639 176.600 0.005 0.000 0.947 200 K CA -0.338 55.957 56.287 0.013 0.000 0.819 200 K CB 1.857 34.364 32.500 0.012 0.000 1.109 200 K HN 0.535 nan 8.250 nan 0.000 0.429 201 S N 3.556 119.246 115.700 -0.016 0.000 2.540 201 S HA 0.453 4.927 4.470 0.005 0.000 0.275 201 S C -2.222 172.364 174.600 -0.024 0.000 1.123 201 S CA -1.553 56.638 58.200 -0.016 0.000 0.907 201 S CB 1.358 64.529 63.200 -0.048 0.000 1.081 201 S HN 0.508 nan 8.310 nan 0.000 0.476 202 P HA 0.117 nan 4.420 nan 0.000 0.227 202 P C -0.462 176.824 177.300 -0.024 0.000 1.161 202 P CA 0.466 63.559 63.100 -0.011 0.000 0.788 202 P CB -0.180 31.522 31.700 0.003 0.000 0.822 203 D N 0.149 120.534 120.400 -0.025 0.000 2.372 203 D HA 0.020 4.663 4.640 0.005 0.000 0.243 203 D C 1.463 177.678 176.300 -0.141 0.000 1.121 203 D CA 0.178 54.135 54.000 -0.071 0.000 0.898 203 D CB 0.988 41.789 40.800 0.002 0.000 1.202 203 D HN 0.079 nan 8.370 nan 0.000 0.428 204 S N 1.166 116.761 115.700 -0.175 0.000 2.414 204 S HA -0.170 4.304 4.470 0.005 0.000 0.227 204 S C 0.735 175.282 174.600 -0.088 0.000 1.022 204 S CA 0.673 58.814 58.200 -0.098 0.000 0.958 204 S CB -0.490 62.722 63.200 0.020 0.000 0.797 204 S HN 0.695 nan 8.310 nan 0.000 0.493 205 H N 0.145 119.166 119.070 -0.083 0.000 2.439 205 H HA 0.607 5.166 4.556 0.005 0.000 0.230 205 H C -3.101 172.025 175.328 -0.336 0.000 1.420 205 H CA -2.237 53.728 56.048 -0.137 0.000 1.305 205 H CB -0.190 29.551 29.762 -0.035 0.000 1.667 205 H HN 0.202 nan 8.280 nan 0.000 0.515 206 P HA 0.276 nan 4.420 nan 0.000 0.275 206 P C -0.207 176.692 177.300 -0.669 0.000 1.228 206 P CA -0.369 62.159 63.100 -0.953 0.000 0.786 206 P CB 1.418 32.808 31.700 -0.517 0.000 0.927 207 A N 2.335 124.695 122.820 -0.768 0.000 2.289 207 A HA 0.547 4.870 4.320 0.005 0.000 0.298 207 A C -0.049 177.273 177.584 -0.437 0.000 1.208 207 A CA 0.010 51.823 52.037 -0.373 0.000 0.845 207 A CB 0.051 19.148 19.000 0.161 0.000 1.125 207 A HN 0.653 nan 8.150 nan 0.000 0.517 208 D N 0.559 120.520 120.400 -0.732 0.000 2.671 208 D HA 0.621 5.264 4.640 0.005 0.000 0.273 208 D C -0.807 175.271 176.300 -0.370 0.000 1.264 208 D CA 0.448 54.205 54.000 -0.404 0.000 0.788 208 D CB 2.080 42.792 40.800 -0.146 0.000 1.324 208 D HN 0.970 nan 8.370 nan 0.000 0.424 209 G N 0.823 109.577 108.800 -0.076 0.000 2.752 209 G HA2 0.562 4.526 3.960 0.005 0.000 0.298 209 G HA3 0.562 4.526 3.960 0.005 0.000 0.298 209 G C -1.100 173.801 174.900 0.001 0.000 1.434 209 G CA -0.540 44.558 45.100 -0.002 0.000 1.004 209 G HN 0.416 nan 8.290 nan 0.000 0.560 210 I N 0.174 120.704 120.570 -0.067 0.000 2.892 210 I HA 0.892 5.065 4.170 0.005 0.000 0.306 210 I C 0.026 176.115 176.117 -0.048 0.000 1.078 210 I CA -1.365 59.893 61.300 -0.070 0.000 1.032 210 I CB 2.232 40.124 38.000 -0.179 0.000 1.229 210 I HN 0.807 nan 8.210 nan 0.000 0.435 211 A N 3.039 125.866 122.820 0.012 0.000 2.566 211 A HA 0.656 4.979 4.320 0.005 0.000 0.297 211 A C -1.765 175.840 177.584 0.035 0.000 1.059 211 A CA -0.417 51.640 52.037 0.033 0.000 0.691 211 A CB 1.663 20.678 19.000 0.025 0.000 1.282 211 A HN 0.599 nan 8.150 nan 0.000 0.401 212 F N 3.305 123.152 119.950 -0.171 0.000 2.415 212 F HA 0.773 5.302 4.527 0.005 0.000 0.348 212 F C -0.802 174.966 175.800 -0.053 0.000 1.119 212 F CA -1.380 56.435 58.000 -0.308 0.000 1.069 212 F CB 0.694 39.421 39.000 -0.455 0.000 1.124 212 F HN 0.592 nan 8.300 nan 0.000 0.472 213 F N 5.394 124.812 119.950 -0.887 0.000 2.603 213 F HA 0.833 5.363 4.527 0.006 0.000 0.317 213 F C -1.831 173.511 175.800 -0.763 0.000 1.066 213 F CA -1.752 55.850 58.000 -0.664 0.000 0.941 213 F CB 1.139 39.900 39.000 -0.399 0.000 1.291 213 F HN 0.271 nan 8.300 nan 0.000 0.472 214 I N 2.477 122.817 120.570 -0.382 0.000 2.498 214 I HA 0.632 4.805 4.170 0.005 0.000 0.290 214 I C -0.611 175.489 176.117 -0.029 0.000 1.032 214 I CA -0.448 60.653 61.300 -0.332 0.000 1.073 214 I CB 2.169 40.001 38.000 -0.281 0.000 1.251 214 I HN 0.940 nan 8.210 nan 0.000 0.426 215 S N 4.094 119.795 115.700 0.001 0.000 2.705 215 S HA 0.511 4.984 4.470 0.005 0.000 0.280 215 S C -1.060 173.566 174.600 0.044 0.000 1.174 215 S CA -1.164 57.082 58.200 0.076 0.000 0.823 215 S CB 1.387 64.695 63.200 0.180 0.000 1.162 215 S HN 0.618 nan 8.310 nan 0.000 0.487 216 N N 0.922 119.649 118.700 0.045 0.000 2.453 216 N HA 0.103 4.846 4.740 0.005 0.000 0.253 216 N C 1.742 177.264 175.510 0.021 0.000 1.252 216 N CA 0.041 53.113 53.050 0.035 0.000 0.917 216 N CB 0.391 38.895 38.487 0.028 0.000 1.117 216 N HN 0.900 nan 8.380 nan 0.000 0.442 217 I N -1.799 118.777 120.570 0.010 0.000 2.248 217 I HA -0.250 3.923 4.170 0.005 0.000 0.248 217 I C 0.691 176.784 176.117 -0.041 0.000 1.107 217 I CA 1.715 63.003 61.300 -0.019 0.000 1.373 217 I CB -0.382 37.593 38.000 -0.042 0.000 1.055 217 I HN 0.457 nan 8.210 nan 0.000 0.418 218 D N 1.425 121.804 120.400 -0.035 0.000 2.587 218 D HA 0.091 4.734 4.640 0.005 0.000 0.233 218 D C 0.499 176.782 176.300 -0.028 0.000 1.213 218 D CA -0.239 53.736 54.000 -0.043 0.000 0.827 218 D CB -0.007 40.764 40.800 -0.048 0.000 1.006 218 D HN 0.273 nan 8.370 nan 0.000 0.490 219 S N 0.465 116.159 115.700 -0.010 0.000 2.562 219 S HA 0.345 4.818 4.470 0.005 0.000 0.281 219 S C 0.132 174.710 174.600 -0.037 0.000 1.333 219 S CA -0.272 57.916 58.200 -0.019 0.000 1.052 219 S CB 0.447 63.654 63.200 0.011 0.000 0.884 219 S HN 0.483 nan 8.310 nan 0.000 0.506 220 S N 4.007 119.666 115.700 -0.069 0.000 2.627 220 S HA 0.563 5.036 4.470 0.005 0.000 0.283 220 S C -0.525 174.004 174.600 -0.118 0.000 1.127 220 S CA -1.049 57.105 58.200 -0.077 0.000 0.863 220 S CB 0.585 63.751 63.200 -0.056 0.000 1.121 220 S HN 0.674 nan 8.310 nan 0.000 0.479 221 I N 2.869 123.369 120.570 -0.117 0.000 2.578 221 I HA 0.186 4.359 4.170 0.005 0.000 0.286 221 I C -1.909 174.145 176.117 -0.106 0.000 1.126 221 I CA -1.358 59.859 61.300 -0.138 0.000 1.380 221 I CB -0.237 37.696 38.000 -0.112 0.000 1.408 221 I HN 0.477 nan 8.210 nan 0.000 0.532 222 P HA 0.042 nan 4.420 nan 0.000 0.270 222 P C -0.515 176.750 177.300 -0.057 0.000 1.223 222 P CA -0.377 62.678 63.100 -0.075 0.000 0.785 222 P CB 0.344 32.003 31.700 -0.068 0.000 0.923 223 S N -0.347 115.330 115.700 -0.039 0.000 2.510 223 S HA 0.438 4.911 4.470 0.005 0.000 0.279 223 S C 1.219 175.802 174.600 -0.027 0.000 1.284 223 S CA 0.111 58.292 58.200 -0.032 0.000 1.059 223 S CB -0.115 63.070 63.200 -0.024 0.000 0.901 223 S HN 0.994 nan 8.310 nan 0.000 0.491 224 G N 2.075 110.858 108.800 -0.028 0.000 2.147 224 G HA2 -0.297 3.666 3.960 0.005 0.000 0.244 224 G HA3 -0.297 3.666 3.960 0.005 0.000 0.244 224 G C 0.393 175.277 174.900 -0.026 0.000 1.005 224 G CA 0.089 45.174 45.100 -0.025 0.000 0.713 224 G HN 1.537 nan 8.290 nan 0.000 0.515 225 S N 0.093 115.771 115.700 -0.038 0.000 2.768 225 S HA 0.450 4.923 4.470 0.005 0.000 0.246 225 S C 1.015 175.585 174.600 -0.050 0.000 1.006 225 S CA 0.665 58.839 58.200 -0.043 0.000 1.075 225 S CB -0.065 63.084 63.200 -0.084 0.000 0.786 225 S HN 1.364 nan 8.310 nan 0.000 0.468 226 T N -2.105 112.421 114.554 -0.047 0.000 2.788 226 T HA 0.672 5.025 4.350 0.005 0.000 0.280 226 T C 1.323 175.962 174.700 -0.101 0.000 0.984 226 T CA -0.042 62.028 62.100 -0.050 0.000 0.972 226 T CB 0.439 69.285 68.868 -0.036 0.000 1.039 226 T HN 0.975 nan 8.240 nan 0.000 0.530 227 G N 1.521 110.244 108.800 -0.128 0.000 2.651 227 G HA2 -0.447 3.516 3.960 0.005 0.000 0.315 227 G HA3 -0.447 3.516 3.960 0.005 0.000 0.315 227 G C 0.919 175.420 174.900 -0.665 0.000 1.258 227 G CA 1.042 45.871 45.100 -0.452 0.000 1.002 227 G HN 1.113 nan 8.290 nan 0.000 0.551 228 R N 0.597 120.589 120.500 -0.846 0.000 2.261 228 R HA 0.051 4.394 4.340 0.005 0.000 0.236 228 R C 2.335 178.626 176.300 -0.015 0.000 1.141 228 R CA 1.869 57.763 56.100 -0.343 0.000 1.001 228 R CB -0.418 29.772 30.300 -0.184 0.000 0.866 228 R HN 0.549 nan 8.270 nan 0.000 0.468 229 L N 1.006 122.214 121.223 -0.026 0.000 2.599 229 L HA 0.090 4.433 4.340 0.005 0.000 0.230 229 L C 0.710 177.631 176.870 0.084 0.000 1.141 229 L CA -0.001 54.900 54.840 0.102 0.000 0.877 229 L CB -0.114 41.984 42.059 0.065 0.000 1.009 229 L HN 0.227 nan 8.230 nan 0.000 0.447 230 L N 0.431 121.682 121.223 0.046 0.000 4.111 230 L HA -0.329 4.014 4.340 0.005 0.000 0.428 230 L C 1.296 178.086 176.870 -0.134 0.000 1.149 230 L CA 0.496 55.335 54.840 -0.001 0.000 0.981 230 L CB -2.482 39.590 42.059 0.023 0.000 1.914 230 L HN 0.551 nan 8.230 nan 0.000 1.016 231 G N -1.334 107.382 108.800 -0.140 0.000 2.166 231 G HA2 -0.332 3.631 3.960 0.005 0.000 0.260 231 G HA3 -0.332 3.631 3.960 0.005 0.000 0.260 231 G C 0.696 175.373 174.900 -0.373 0.000 0.986 231 G CA 0.666 45.642 45.100 -0.208 0.000 0.683 231 G HN 0.459 nan 8.290 nan 0.000 0.527 232 L N -2.268 118.670 121.223 -0.476 0.000 2.526 232 L HA 0.452 4.795 4.340 0.005 0.000 0.210 232 L C 0.742 177.116 176.870 -0.827 0.000 1.048 232 L CA 0.142 54.479 54.840 -0.838 0.000 0.852 232 L CB 0.131 41.467 42.059 -1.205 0.000 1.128 232 L HN 0.117 nan 8.230 nan 0.000 0.482 233 F N 0.507 120.384 119.950 -0.121 0.000 2.480 233 F HA 0.378 4.908 4.527 0.005 0.000 0.329 233 F C -1.594 174.162 175.800 -0.074 0.000 1.091 233 F CA -2.374 55.576 58.000 -0.084 0.000 0.972 233 F CB 0.403 39.366 39.000 -0.061 0.000 1.150 233 F HN -0.253 nan 8.300 nan 0.000 0.467 234 P HA 0.082 nan 4.420 nan 0.000 0.235 234 P C -0.604 176.721 177.300 0.042 0.000 1.177 234 P CA 0.894 64.020 63.100 0.044 0.000 0.785 234 P CB 0.872 32.587 31.700 0.025 0.000 0.885 235 D N -1.800 118.638 120.400 0.064 0.000 2.683 235 D HA 0.409 5.052 4.640 0.005 0.000 0.246 235 D C -1.184 175.113 176.300 -0.005 0.000 1.238 235 D CA -0.569 53.444 54.000 0.022 0.000 0.759 235 D CB 0.959 41.763 40.800 0.006 0.000 1.349 235 D HN -0.188 nan 8.370 nan 0.000 0.426 236 A N 1.834 124.636 122.820 -0.030 0.000 2.990 236 A HA 0.453 4.776 4.320 0.005 0.000 0.282 236 A C -0.175 177.366 177.584 -0.071 0.000 1.688 236 A CA 0.001 51.998 52.037 -0.066 0.000 1.391 236 A CB -0.856 18.113 19.000 -0.052 0.000 1.112 236 A HN 0.393 nan 8.150 nan 0.000 0.588 237 N N 0.000 118.646 118.700 -0.091 0.000 1.763 237 N HA 0.000 4.743 4.740 0.005 0.000 0.220 237 N CA 0.000 53.003 53.050 -0.078 0.000 0.885 237 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667