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 2gdf_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD SYPNTDIGDP NYPHIGIDIK SIRSKSTARW NMQTGKVGTV DATA SEQUENCE HISYNSVAKR LSAVVSYSGS SSTTVSYDVD LNNVLPEWVR VGLSATTGLY DATA SEQUENCE KETNTILSWS FTSKLKTXXX XXENSLHFSF HKFSQNPKDL ILQGDAFTDS DATA SEQUENCE DGNLELTKVX XXXXXQGNSV GRALFYAPVH IWEKSAVVAS FDATFTFLIK DATA SEQUENCE SPDREPADGI TFFIANTDTS IPSGSGGRLL 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 0.000 177.590 177.584 0.009 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.017 19.000 0.027 0.000 0.831 2 D N 1.048 121.446 120.400 -0.003 0.000 2.329 2 D HA 0.525 5.164 4.640 -0.002 0.000 0.246 2 D C -0.122 176.189 176.300 0.019 0.000 1.111 2 D CA 0.615 54.610 54.000 -0.009 0.000 0.941 2 D CB 1.107 41.871 40.800 -0.059 0.000 1.169 2 D HN 0.392 nan 8.370 nan 0.000 0.441 3 T N 2.149 116.721 114.554 0.030 0.000 2.733 3 T HA 0.377 4.726 4.350 -0.002 0.000 0.294 3 T C 0.090 174.818 174.700 0.047 0.000 0.956 3 T CA -0.577 61.556 62.100 0.055 0.000 0.987 3 T CB 0.381 69.284 68.868 0.059 0.000 0.920 3 T HN 0.100 nan 8.240 nan 0.000 0.470 4 I N 3.871 124.484 120.570 0.071 0.000 2.433 4 I HA 0.452 4.621 4.170 -0.002 0.000 0.292 4 I C -0.260 175.927 176.117 0.117 0.000 1.001 4 I CA -1.035 60.285 61.300 0.032 0.000 1.119 4 I CB 1.660 39.508 38.000 -0.253 0.000 1.289 4 I HN 0.290 nan 8.210 nan 0.000 0.438 5 V N 5.427 125.395 119.914 0.091 0.000 2.407 5 V HA 0.790 4.909 4.120 -0.002 0.000 0.291 5 V C 0.127 176.286 176.094 0.109 0.000 1.018 5 V CA -0.443 61.921 62.300 0.106 0.000 0.842 5 V CB 1.606 33.477 31.823 0.080 0.000 0.996 5 V HN 0.916 nan 8.190 nan 0.000 0.426 6 A N 4.641 127.547 122.820 0.143 0.000 2.454 6 A HA 0.945 5.264 4.320 -0.002 0.000 0.302 6 A C -1.171 176.529 177.584 0.193 0.000 1.079 6 A CA -0.634 51.492 52.037 0.149 0.000 0.731 6 A CB 2.179 21.236 19.000 0.095 0.000 1.299 6 A HN 0.595 nan 8.150 nan 0.000 0.413 7 V N 1.985 122.046 119.914 0.244 0.000 2.409 7 V HA 0.521 4.640 4.120 -0.002 0.000 0.291 7 V C -0.508 175.667 176.094 0.134 0.000 1.020 7 V CA -0.371 62.058 62.300 0.215 0.000 0.848 7 V CB 1.200 33.199 31.823 0.294 0.000 0.990 7 V HN 1.048 nan 8.190 nan 0.000 0.430 8 E N 5.095 125.323 120.200 0.047 0.000 2.312 8 E HA 0.814 5.162 4.350 -0.002 0.000 0.267 8 E C -1.588 174.889 176.600 -0.205 0.000 0.894 8 E CA -0.975 55.397 56.400 -0.047 0.000 0.773 8 E CB 2.293 31.990 29.700 -0.005 0.000 1.241 8 E HN 0.383 nan 8.360 nan 0.000 0.432 9 L N 1.936 122.933 121.223 -0.378 0.000 2.305 9 L HA 0.465 4.803 4.340 -0.002 0.000 0.284 9 L C -0.853 175.771 176.870 -0.409 0.000 1.013 9 L CA -0.387 53.986 54.840 -0.779 0.000 0.819 9 L CB 1.491 42.677 42.059 -1.454 0.000 1.227 9 L HN 0.603 nan 8.230 nan 0.000 0.417 10 D N 0.774 121.045 120.400 -0.216 0.000 2.696 10 D HA 0.278 4.917 4.640 -0.002 0.000 0.251 10 D C 0.135 176.500 176.300 0.108 0.000 1.188 10 D CA -0.055 53.910 54.000 -0.059 0.000 0.876 10 D CB 2.135 42.734 40.800 -0.336 0.000 1.334 10 D HN 0.510 nan 8.370 nan 0.000 0.540 11 S N 2.243 118.012 115.700 0.116 0.000 2.559 11 S HA 0.139 4.608 4.470 -0.002 0.000 0.226 11 S C 0.456 175.003 174.600 -0.088 0.000 1.000 11 S CA -0.411 57.780 58.200 -0.015 0.000 0.948 11 S CB -0.240 62.862 63.200 -0.163 0.000 0.870 11 S HN 0.343 nan 8.310 nan 0.000 0.497 12 Y N 3.177 123.529 120.300 0.087 0.000 2.578 12 Y HA 0.337 4.885 4.550 -0.003 0.000 0.339 12 Y C -2.179 173.790 175.900 0.116 0.000 1.231 12 Y CA -1.595 56.559 58.100 0.090 0.000 1.461 12 Y CB -0.376 38.137 38.460 0.089 0.000 1.323 12 Y HN 0.139 nan 8.280 nan 0.000 0.590 13 P HA 0.024 nan 4.420 nan 0.000 0.271 13 P C -0.763 176.626 177.300 0.148 0.000 1.216 13 P CA -0.149 63.048 63.100 0.162 0.000 0.771 13 P CB 0.510 32.286 31.700 0.127 0.000 0.864 14 N N 1.733 120.486 118.700 0.089 0.000 2.518 14 N HA 0.128 4.866 4.740 -0.002 0.000 0.254 14 N C 0.372 175.879 175.510 -0.004 0.000 0.979 14 N CA -0.253 52.822 53.050 0.041 0.000 0.930 14 N CB 0.593 39.086 38.487 0.010 0.000 1.152 14 N HN 0.255 nan 8.380 nan 0.000 0.505 15 T N -1.441 113.115 114.554 0.002 0.000 3.107 15 T HA 0.179 4.527 4.350 -0.002 0.000 0.249 15 T C 0.122 174.810 174.700 -0.021 0.000 1.096 15 T CA -0.097 62.000 62.100 -0.005 0.000 1.012 15 T CB 0.039 68.911 68.868 0.006 0.000 0.977 15 T HN 0.176 nan 8.240 nan 0.000 0.527 16 D N 1.465 121.845 120.400 -0.032 0.000 2.255 16 D HA 0.274 4.913 4.640 -0.002 0.000 0.249 16 D C 1.367 177.638 176.300 -0.048 0.000 1.078 16 D CA -0.896 53.080 54.000 -0.040 0.000 0.896 16 D CB 1.128 41.899 40.800 -0.048 0.000 1.194 16 D HN -0.068 nan 8.370 nan 0.000 0.429 17 I N 1.679 122.224 120.570 -0.041 0.000 2.208 17 I HA -0.167 4.002 4.170 -0.002 0.000 0.245 17 I C 2.397 178.483 176.117 -0.051 0.000 1.097 17 I CA 1.156 62.431 61.300 -0.041 0.000 1.363 17 I CB -1.607 36.375 38.000 -0.030 0.000 1.051 17 I HN 0.496 nan 8.210 nan 0.000 0.413 18 G N 1.407 110.175 108.800 -0.053 0.000 2.491 18 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.218 18 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.218 18 G C 0.644 175.495 174.900 -0.082 0.000 1.180 18 G CA 0.674 45.739 45.100 -0.058 0.000 0.774 18 G HN 0.387 nan 8.290 nan 0.000 0.562 19 D N 1.254 121.593 120.400 -0.103 0.000 2.369 19 D HA 0.342 4.981 4.640 -0.002 0.000 0.241 19 D C -1.787 174.389 176.300 -0.207 0.000 1.271 19 D CA -0.939 52.967 54.000 -0.156 0.000 0.942 19 D CB 0.037 40.750 40.800 -0.145 0.000 1.129 19 D HN 0.124 nan 8.370 nan 0.000 0.476 20 P HA 0.263 nan 4.420 nan 0.000 0.293 20 P C 0.009 177.077 177.300 -0.387 0.000 1.304 20 P CA -0.374 62.464 63.100 -0.437 0.000 0.767 20 P CB 0.245 31.580 31.700 -0.609 0.000 1.247 21 N N -1.987 116.379 118.700 -0.557 0.000 2.159 21 N HA 0.238 4.976 4.740 -0.002 0.000 0.217 21 N C -0.188 175.251 175.510 -0.118 0.000 1.223 21 N CA -0.282 52.605 53.050 -0.272 0.000 0.896 21 N CB -0.092 38.296 38.487 -0.165 0.000 1.064 21 N HN 0.543 nan 8.380 nan 0.000 0.518 22 Y N -3.414 116.942 120.300 0.094 0.000 2.644 22 Y HA 0.800 5.349 4.550 -0.003 0.000 0.338 22 Y C -3.130 172.910 175.900 0.234 0.000 1.119 22 Y CA -4.023 54.142 58.100 0.109 0.000 1.060 22 Y CB 0.058 38.561 38.460 0.072 0.000 1.294 22 Y HN -0.221 nan 8.280 nan 0.000 0.472 23 P HA 0.110 nan 4.420 nan 0.000 0.264 23 P C -0.870 176.805 177.300 0.624 0.000 1.183 23 P CA 0.815 64.129 63.100 0.356 0.000 0.763 23 P CB 0.115 31.774 31.700 -0.069 0.000 0.807 24 H N 1.694 121.117 119.070 0.588 0.000 2.961 24 H HA 0.542 5.097 4.556 -0.003 0.000 0.371 24 H C -1.153 174.388 175.328 0.355 0.000 1.190 24 H CA -1.200 55.136 56.048 0.480 0.000 1.138 24 H CB 1.223 31.166 29.762 0.301 0.000 1.816 24 H HN 0.303 nan 8.280 nan 0.000 0.551 25 I N 1.277 122.015 120.570 0.280 0.000 2.392 25 I HA 0.623 4.792 4.170 -0.002 0.000 0.295 25 I C -0.357 175.854 176.117 0.157 0.000 0.985 25 I CA -0.187 61.136 61.300 0.039 0.000 1.221 25 I CB 1.118 39.087 38.000 -0.053 0.000 1.366 25 I HN 0.848 nan 8.210 nan 0.000 0.467 26 G N 7.072 115.941 108.800 0.116 0.000 2.660 26 G HA2 0.595 4.554 3.960 -0.002 0.000 0.294 26 G HA3 0.595 4.554 3.960 -0.002 0.000 0.294 26 G C -1.525 173.431 174.900 0.094 0.000 1.369 26 G CA -0.660 44.524 45.100 0.139 0.000 0.912 26 G HN 0.563 nan 8.290 nan 0.000 0.479 27 I N 1.290 121.897 120.570 0.061 0.000 2.321 27 I HA 0.276 4.444 4.170 -0.002 0.000 0.291 27 I C -1.001 175.103 176.117 -0.022 0.000 0.998 27 I CA -0.642 60.688 61.300 0.049 0.000 1.227 27 I CB 1.835 39.875 38.000 0.066 0.000 1.368 27 I HN 0.186 nan 8.210 nan 0.000 0.466 28 D N 7.525 127.953 120.400 0.045 0.000 2.344 28 D HA 0.437 5.076 4.640 -0.002 0.000 0.239 28 D C -0.436 175.903 176.300 0.065 0.000 1.064 28 D CA -0.135 53.895 54.000 0.049 0.000 0.829 28 D CB 2.122 43.034 40.800 0.187 0.000 1.129 28 D HN 0.149 nan 8.370 nan 0.000 0.506 29 I N 2.808 123.372 120.570 -0.010 0.000 2.405 29 I HA 0.142 4.310 4.170 -0.002 0.000 0.280 29 I C 0.991 177.134 176.117 0.043 0.000 1.027 29 I CA -0.336 60.987 61.300 0.039 0.000 1.161 29 I CB 0.949 38.967 38.000 0.029 0.000 1.300 29 I HN 0.499 nan 8.210 nan 0.000 0.463 30 K N 1.634 122.120 120.400 0.143 0.000 3.495 30 K HA -0.214 4.104 4.320 -0.002 0.000 0.315 30 K C 0.370 176.977 176.600 0.012 0.000 1.301 30 K CA 1.500 57.885 56.287 0.164 0.000 0.985 30 K CB -0.543 32.005 32.500 0.080 0.000 1.244 30 K HN 0.692 nan 8.250 nan 0.000 0.433 31 S N -0.954 114.576 115.700 -0.283 0.000 2.588 31 S HA 0.446 4.914 4.470 -0.002 0.000 0.275 31 S C 0.375 174.315 174.600 -1.101 0.000 1.130 31 S CA -1.039 56.680 58.200 -0.801 0.000 0.855 31 S CB 1.735 64.699 63.200 -0.394 0.000 1.116 31 S HN 0.109 nan 8.310 nan 0.000 0.472 32 I N 1.554 121.358 120.570 -1.277 0.000 2.830 32 I HA 0.116 4.284 4.170 -0.002 0.000 0.263 32 I C 0.793 176.754 176.117 -0.260 0.000 1.230 32 I CA 0.711 61.643 61.300 -0.614 0.000 1.480 32 I CB -0.611 37.183 38.000 -0.343 0.000 1.095 32 I HN 0.619 nan 8.210 nan 0.000 0.455 33 R N 1.176 121.513 120.500 -0.271 0.000 2.308 33 R HA 0.157 4.496 4.340 -0.002 0.000 0.325 33 R C 0.320 176.533 176.300 -0.145 0.000 1.161 33 R CA -0.172 55.830 56.100 -0.164 0.000 1.022 33 R CB 0.313 30.522 30.300 -0.151 0.000 1.091 33 R HN 0.083 nan 8.270 nan 0.000 0.497 34 S N 3.562 119.204 115.700 -0.097 0.000 2.546 34 S HA -0.022 4.447 4.470 -0.002 0.000 0.290 34 S C 1.107 175.610 174.600 -0.161 0.000 1.262 34 S CA -0.190 57.953 58.200 -0.095 0.000 1.083 34 S CB 0.581 63.775 63.200 -0.011 0.000 0.859 34 S HN 0.420 nan 8.310 nan 0.000 0.495 35 K N 1.491 121.714 120.400 -0.297 0.000 2.360 35 K HA -0.033 4.286 4.320 -0.002 0.000 0.201 35 K C 0.746 177.136 176.600 -0.351 0.000 1.046 35 K CA 0.582 56.571 56.287 -0.496 0.000 0.940 35 K CB -0.218 31.521 32.500 -1.268 0.000 0.748 35 K HN 0.525 nan 8.250 nan 0.000 0.465 36 S N -0.156 115.430 115.700 -0.191 0.000 2.582 36 S HA 0.282 4.751 4.470 -0.002 0.000 0.287 36 S C -0.860 173.762 174.600 0.037 0.000 1.146 36 S CA -0.540 57.657 58.200 -0.006 0.000 0.941 36 S CB 1.101 64.368 63.200 0.112 0.000 1.115 36 S HN 0.282 nan 8.310 nan 0.000 0.458 37 T N 1.341 115.937 114.554 0.070 0.000 2.864 37 T HA 0.990 5.339 4.350 -0.002 0.000 0.289 37 T C -0.333 174.462 174.700 0.158 0.000 1.082 37 T CA -0.341 61.835 62.100 0.126 0.000 1.009 37 T CB 1.445 70.382 68.868 0.114 0.000 1.234 37 T HN 1.676 nan 8.240 nan 0.000 0.526 38 A N 0.619 123.576 122.820 0.228 0.000 2.612 38 A HA 0.791 5.110 4.320 -0.002 0.000 0.293 38 A C -0.600 177.199 177.584 0.358 0.000 1.075 38 A CA -1.050 51.135 52.037 0.247 0.000 0.680 38 A CB 1.487 20.597 19.000 0.184 0.000 1.279 38 A HN 1.037 nan 8.150 nan 0.000 0.411 39 R N 0.135 120.836 120.500 0.334 0.000 2.583 39 R HA 0.210 4.548 4.340 -0.002 0.000 0.274 39 R C -1.031 175.472 176.300 0.338 0.000 0.998 39 R CA 0.366 56.632 56.100 0.277 0.000 1.081 39 R CB 0.087 30.342 30.300 -0.075 0.000 0.940 39 R HN 0.872 nan 8.270 nan 0.000 0.413 40 W N 6.660 128.052 121.300 0.154 0.000 2.424 40 W HA 0.388 5.047 4.660 -0.002 0.000 0.318 40 W C -1.140 175.446 176.519 0.112 0.000 1.016 40 W CA -1.250 56.177 57.345 0.136 0.000 1.268 40 W CB 0.766 30.309 29.460 0.137 0.000 1.297 40 W HN 0.583 nan 8.180 nan 0.000 0.428 41 N N 7.144 125.908 118.700 0.107 0.000 2.671 41 N HA -0.006 4.733 4.740 -0.002 0.000 0.274 41 N C 0.140 175.471 175.510 -0.298 0.000 1.188 41 N CA 0.058 53.040 53.050 -0.113 0.000 1.065 41 N CB 0.468 38.945 38.487 -0.016 0.000 1.415 41 N HN 0.562 nan 8.380 nan 0.000 0.511 42 M N 2.267 121.392 119.600 -0.792 0.000 2.429 42 M HA -0.009 4.469 4.480 -0.002 0.000 0.334 42 M C -0.573 175.425 176.300 -0.504 0.000 1.560 42 M CA 0.247 54.942 55.300 -1.009 0.000 1.291 42 M CB -0.121 31.521 32.600 -1.597 0.000 1.754 42 M HN 0.195 nan 8.290 nan 0.000 0.456 43 Q N 4.125 123.615 119.800 -0.517 0.000 2.456 43 Q HA 0.246 4.584 4.340 -0.002 0.000 0.234 43 Q C -0.316 175.512 176.000 -0.287 0.000 1.061 43 Q CA -0.388 55.075 55.803 -0.566 0.000 0.896 43 Q CB 0.738 28.908 28.738 -0.946 0.000 1.233 43 Q HN 0.604 nan 8.270 nan 0.000 0.506 44 T N 0.951 115.405 114.554 -0.166 0.000 2.940 44 T HA 0.176 4.525 4.350 -0.002 0.000 0.309 44 T C 1.350 176.021 174.700 -0.048 0.000 1.056 44 T CA 0.706 62.772 62.100 -0.057 0.000 1.137 44 T CB 0.675 69.507 68.868 -0.061 0.000 0.976 44 T HN 0.953 nan 8.240 nan 0.000 0.547 45 G N 1.822 110.627 108.800 0.010 0.000 2.175 45 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.265 45 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.265 45 G C 0.075 174.973 174.900 -0.003 0.000 0.979 45 G CA 0.184 45.289 45.100 0.009 0.000 0.663 45 G HN 0.592 nan 8.290 nan 0.000 0.533 46 K N 0.055 120.444 120.400 -0.018 0.000 2.203 46 K HA 0.648 4.966 4.320 -0.002 0.000 0.251 46 K C 0.170 176.820 176.600 0.083 0.000 0.944 46 K CA -0.971 55.321 56.287 0.008 0.000 0.829 46 K CB 2.324 34.776 32.500 -0.080 0.000 1.125 46 K HN 0.072 nan 8.250 nan 0.000 0.430 47 V N 1.708 121.654 119.914 0.053 0.000 2.508 47 V HA 0.286 4.405 4.120 -0.002 0.000 0.281 47 V C 0.900 176.868 176.094 -0.209 0.000 1.041 47 V CA -0.289 61.962 62.300 -0.082 0.000 1.016 47 V CB 0.854 32.652 31.823 -0.042 0.000 0.984 47 V HN 0.843 nan 8.190 nan 0.000 0.478 48 G N 3.259 111.580 108.800 -0.800 0.000 2.441 48 G HA2 0.635 4.594 3.960 -0.002 0.000 0.334 48 G HA3 0.635 4.594 3.960 -0.002 0.000 0.334 48 G C -0.547 173.908 174.900 -0.743 0.000 1.161 48 G CA -0.410 43.978 45.100 -1.188 0.000 0.935 48 G HN 0.604 nan 8.290 nan 0.000 0.488 49 T N 0.273 114.514 114.554 -0.522 0.000 2.824 49 T HA 0.500 4.848 4.350 -0.002 0.000 0.282 49 T C -0.451 173.954 174.700 -0.492 0.000 0.993 49 T CA -0.328 61.517 62.100 -0.425 0.000 0.967 49 T CB 1.777 70.437 68.868 -0.346 0.000 0.960 49 T HN 0.340 nan 8.240 nan 0.000 0.441 50 V N 4.835 124.319 119.914 -0.716 0.000 2.417 50 V HA 0.424 4.543 4.120 -0.002 0.000 0.291 50 V C -0.426 175.287 176.094 -0.635 0.000 1.024 50 V CA -0.883 61.001 62.300 -0.693 0.000 0.861 50 V CB 1.065 32.333 31.823 -0.924 0.000 0.985 50 V HN 0.855 nan 8.190 nan 0.000 0.436 51 H N 5.042 124.017 119.070 -0.158 0.000 2.495 51 H HA 0.670 5.225 4.556 -0.002 0.000 0.348 51 H C -0.989 174.310 175.328 -0.049 0.000 1.113 51 H CA -0.515 55.479 56.048 -0.090 0.000 1.195 51 H CB 2.516 32.237 29.762 -0.068 0.000 1.521 51 H HN 0.451 nan 8.280 nan 0.000 0.509 52 I N 1.882 122.506 120.570 0.089 0.000 2.545 52 I HA 0.264 4.433 4.170 -0.002 0.000 0.292 52 I C -0.186 175.977 176.117 0.077 0.000 1.040 52 I CA -0.356 61.005 61.300 0.102 0.000 1.068 52 I CB 2.120 40.200 38.000 0.132 0.000 1.251 52 I HN 0.613 nan 8.210 nan 0.000 0.424 53 S N 4.410 120.128 115.700 0.030 0.000 2.579 53 S HA 0.788 5.256 4.470 -0.002 0.000 0.272 53 S C -1.407 173.077 174.600 -0.193 0.000 1.141 53 S CA -0.800 57.335 58.200 -0.108 0.000 0.843 53 S CB 2.009 65.145 63.200 -0.106 0.000 1.122 53 S HN 0.628 nan 8.310 nan 0.000 0.468 54 Y N 1.290 121.203 120.300 -0.645 0.000 2.544 54 Y HA 0.651 5.199 4.550 -0.002 0.000 0.342 54 Y C -1.615 174.027 175.900 -0.429 0.000 1.062 54 Y CA -0.577 57.164 58.100 -0.598 0.000 1.023 54 Y CB 1.833 39.717 38.460 -0.960 0.000 1.308 54 Y HN 0.969 nan 8.280 nan 0.000 0.457 55 N N 2.084 120.148 118.700 -1.060 0.000 2.336 55 N HA 0.123 4.861 4.740 -0.002 0.000 0.290 55 N C -0.344 174.507 175.510 -1.100 0.000 1.058 55 N CA 0.292 52.868 53.050 -0.789 0.000 0.865 55 N CB 2.263 40.498 38.487 -0.420 0.000 1.581 55 N HN 0.784 nan 8.380 nan 0.000 0.480 56 S N 1.620 116.917 115.700 -0.671 0.000 2.522 56 S HA -0.014 4.454 4.470 -0.002 0.000 0.227 56 S C 1.548 176.016 174.600 -0.220 0.000 0.986 56 S CA 0.497 58.457 58.200 -0.400 0.000 0.929 56 S CB -0.011 63.173 63.200 -0.026 0.000 0.769 56 S HN 0.307 nan 8.310 nan 0.000 0.529 57 V N 1.772 121.569 119.914 -0.195 0.000 2.446 57 V HA 0.115 4.233 4.120 -0.002 0.000 0.244 57 V C 3.039 179.044 176.094 -0.148 0.000 1.039 57 V CA 1.442 63.668 62.300 -0.123 0.000 1.045 57 V CB -1.170 30.601 31.823 -0.087 0.000 0.681 57 V HN 0.628 nan 8.190 nan 0.000 0.459 58 A N -0.922 121.772 122.820 -0.210 0.000 2.066 58 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 58 A C 1.433 178.913 177.584 -0.173 0.000 1.157 58 A CA 0.933 52.862 52.037 -0.180 0.000 0.670 58 A CB -0.403 18.481 19.000 -0.194 0.000 0.804 58 A HN 0.566 nan 8.150 nan 0.000 0.453 59 K N -1.521 118.732 120.400 -0.245 0.000 2.948 59 K HA -0.217 4.101 4.320 -0.002 0.000 0.253 59 K C 0.145 176.752 176.600 0.012 0.000 0.970 59 K CA 1.162 57.392 56.287 -0.094 0.000 0.716 59 K CB -1.273 31.204 32.500 -0.039 0.000 1.249 59 K HN 0.601 nan 8.250 nan 0.000 0.483 60 R N 1.074 121.545 120.500 -0.048 0.000 2.360 60 R HA 0.367 4.706 4.340 -0.002 0.000 0.318 60 R C -0.884 175.505 176.300 0.148 0.000 0.950 60 R CA -0.620 55.502 56.100 0.038 0.000 0.837 60 R CB 0.876 31.163 30.300 -0.023 0.000 1.165 60 R HN 0.121 nan 8.270 nan 0.000 0.458 61 L N 4.267 125.642 121.223 0.254 0.000 2.275 61 L HA 0.484 4.822 4.340 -0.002 0.000 0.288 61 L C -0.859 176.121 176.870 0.183 0.000 1.046 61 L CA -0.044 54.958 54.840 0.271 0.000 0.805 61 L CB 1.363 43.586 42.059 0.274 0.000 1.193 61 L HN 0.871 nan 8.230 nan 0.000 0.426 62 S N 3.376 119.156 115.700 0.134 0.000 2.618 62 S HA 0.946 5.414 4.470 -0.002 0.000 0.277 62 S C -0.920 173.745 174.600 0.108 0.000 1.138 62 S CA -0.726 57.542 58.200 0.113 0.000 0.844 62 S CB 2.252 65.496 63.200 0.073 0.000 1.127 62 S HN 0.802 nan 8.310 nan 0.000 0.474 63 A N 0.599 123.477 122.820 0.098 0.000 2.549 63 A HA 0.833 5.152 4.320 -0.002 0.000 0.297 63 A C -1.141 176.479 177.584 0.060 0.000 1.061 63 A CA -0.845 51.243 52.037 0.084 0.000 0.690 63 A CB 1.448 20.504 19.000 0.093 0.000 1.287 63 A HN 1.553 nan 8.150 nan 0.000 0.402 64 V N 0.042 119.983 119.914 0.045 0.000 2.876 64 V HA 0.809 4.928 4.120 -0.002 0.000 0.312 64 V C -0.433 175.643 176.094 -0.030 0.000 1.085 64 V CA -0.857 61.466 62.300 0.039 0.000 0.945 64 V CB 1.459 33.334 31.823 0.087 0.000 1.017 64 V HN 0.922 nan 8.190 nan 0.000 0.428 65 V N 1.357 121.257 119.914 -0.024 0.000 2.604 65 V HA 0.946 5.065 4.120 -0.002 0.000 0.305 65 V C -0.003 176.070 176.094 -0.035 0.000 1.043 65 V CA -0.271 61.983 62.300 -0.077 0.000 0.888 65 V CB 1.385 33.180 31.823 -0.048 0.000 0.995 65 V HN 1.208 nan 8.190 nan 0.000 0.429 66 S N 3.118 118.721 115.700 -0.161 0.000 2.607 66 S HA 0.853 5.322 4.470 -0.002 0.000 0.273 66 S C -1.766 172.623 174.600 -0.353 0.000 1.148 66 S CA -0.618 57.516 58.200 -0.110 0.000 0.833 66 S CB 2.032 65.226 63.200 -0.010 0.000 1.130 66 S HN 0.542 nan 8.310 nan 0.000 0.470 67 Y N 0.613 120.927 120.300 0.023 0.000 2.570 67 Y HA 0.602 5.151 4.550 -0.002 0.000 0.345 67 Y C 0.604 176.499 175.900 -0.007 0.000 1.014 67 Y CA -0.840 57.250 58.100 -0.016 0.000 1.063 67 Y CB 2.016 40.467 38.460 -0.015 0.000 1.272 67 Y HN 0.795 nan 8.280 nan 0.000 0.477 68 S N 0.296 116.081 115.700 0.141 0.000 2.562 68 S HA 0.327 4.796 4.470 -0.002 0.000 0.281 68 S C 1.203 175.846 174.600 0.073 0.000 1.333 68 S CA 0.085 58.332 58.200 0.078 0.000 1.052 68 S CB 0.479 63.711 63.200 0.053 0.000 0.884 68 S HN 1.251 nan 8.310 nan 0.000 0.506 69 G N 1.224 110.054 108.800 0.051 0.000 2.200 69 G HA2 -0.324 3.634 3.960 -0.002 0.000 0.268 69 G HA3 -0.324 3.634 3.960 -0.002 0.000 0.268 69 G C 0.270 175.199 174.900 0.048 0.000 0.986 69 G CA 0.788 45.912 45.100 0.040 0.000 0.677 69 G HN 1.280 nan 8.290 nan 0.000 0.532 70 S N -1.426 114.321 115.700 0.079 0.000 2.718 70 S HA 0.815 5.283 4.470 -0.002 0.000 0.300 70 S C 0.277 174.931 174.600 0.091 0.000 1.117 70 S CA 0.588 58.844 58.200 0.094 0.000 1.002 70 S CB 2.224 65.527 63.200 0.172 0.000 1.092 70 S HN 0.826 nan 8.310 nan 0.000 0.542 71 S N 0.211 115.965 115.700 0.090 0.000 2.730 71 S HA 0.742 5.210 4.470 -0.002 0.000 0.284 71 S C -0.182 174.485 174.600 0.112 0.000 1.153 71 S CA -0.392 57.857 58.200 0.081 0.000 0.995 71 S CB 0.781 64.015 63.200 0.057 0.000 1.058 71 S HN 1.132 nan 8.310 nan 0.000 0.552 72 S N 0.496 116.251 115.700 0.091 0.000 2.689 72 S HA 0.834 5.303 4.470 -0.002 0.000 0.306 72 S C -0.800 173.863 174.600 0.104 0.000 1.104 72 S CA -0.592 57.667 58.200 0.098 0.000 0.973 72 S CB 1.428 64.669 63.200 0.070 0.000 1.121 72 S HN 0.862 nan 8.310 nan 0.000 0.523 73 T N -0.702 113.922 114.554 0.116 0.000 2.886 73 T HA 0.737 5.086 4.350 -0.002 0.000 0.292 73 T C -0.238 174.519 174.700 0.095 0.000 1.012 73 T CA -0.575 61.596 62.100 0.118 0.000 0.982 73 T CB 1.140 70.110 68.868 0.171 0.000 1.018 73 T HN 1.067 nan 8.240 nan 0.000 0.451 74 T N -0.901 113.706 114.554 0.087 0.000 2.932 74 T HA 0.822 5.170 4.350 -0.002 0.000 0.289 74 T C -0.821 173.933 174.700 0.090 0.000 1.039 74 T CA -0.917 61.229 62.100 0.077 0.000 1.024 74 T CB 1.867 70.773 68.868 0.062 0.000 1.090 74 T HN 0.996 nan 8.240 nan 0.000 0.496 75 V N 0.887 120.856 119.914 0.092 0.000 2.932 75 V HA 0.743 4.861 4.120 -0.002 0.000 0.307 75 V C -1.302 174.863 176.094 0.118 0.000 1.147 75 V CA -0.361 62.005 62.300 0.109 0.000 0.951 75 V CB 2.395 34.289 31.823 0.118 0.000 1.031 75 V HN 1.296 nan 8.190 nan 0.000 0.426 76 S N 4.856 120.636 115.700 0.134 0.000 2.595 76 S HA 0.817 5.285 4.470 -0.002 0.000 0.281 76 S C -1.824 172.918 174.600 0.236 0.000 1.117 76 S CA -0.548 57.742 58.200 0.151 0.000 0.873 76 S CB 2.016 65.275 63.200 0.097 0.000 1.108 76 S HN 0.911 nan 8.310 nan 0.000 0.477 77 Y N 1.195 121.538 120.300 0.072 0.000 2.358 77 Y HA 0.316 4.864 4.550 -0.003 0.000 0.324 77 Y C -1.725 174.218 175.900 0.072 0.000 1.123 77 Y CA -0.887 57.253 58.100 0.066 0.000 1.067 77 Y CB 1.066 39.568 38.460 0.071 0.000 1.230 77 Y HN 0.593 nan 8.280 nan 0.000 0.429 78 D N 5.043 125.215 120.400 -0.380 0.000 2.383 78 D HA 0.404 5.043 4.640 -0.002 0.000 0.252 78 D C -0.813 175.219 176.300 -0.446 0.000 1.166 78 D CA 0.627 54.446 54.000 -0.302 0.000 0.879 78 D CB 1.808 42.466 40.800 -0.237 0.000 1.164 78 D HN 0.378 nan 8.370 nan 0.000 0.462 79 V N 1.991 121.831 119.914 -0.123 0.000 3.098 79 V HA 0.196 4.315 4.120 -0.002 0.000 0.294 79 V C -1.941 174.203 176.094 0.083 0.000 1.351 79 V CA -0.865 61.426 62.300 -0.015 0.000 0.999 79 V CB 2.691 34.608 31.823 0.156 0.000 1.104 79 V HN 0.427 nan 8.190 nan 0.000 0.438 80 D N 4.838 125.260 120.400 0.037 0.000 2.392 80 D HA 0.390 5.028 4.640 -0.002 0.000 0.228 80 D C 0.738 177.021 176.300 -0.029 0.000 1.074 80 D CA -0.237 53.778 54.000 0.026 0.000 0.838 80 D CB 1.702 42.471 40.800 -0.052 0.000 1.067 80 D HN 0.545 nan 8.370 nan 0.000 0.511 81 L N 3.328 124.523 121.223 -0.047 0.000 2.418 81 L HA -0.021 4.318 4.340 -0.002 0.000 0.218 81 L C 1.970 178.744 176.870 -0.158 0.000 1.125 81 L CA 0.184 54.935 54.840 -0.148 0.000 0.835 81 L CB -0.259 41.584 42.059 -0.360 0.000 0.953 81 L HN 0.476 nan 8.230 nan 0.000 0.454 82 N N -0.600 117.903 118.700 -0.329 0.000 2.609 82 N HA -0.148 4.591 4.740 -0.002 0.000 0.190 82 N C 0.751 176.104 175.510 -0.262 0.000 1.157 82 N CA 0.662 53.400 53.050 -0.520 0.000 0.918 82 N CB -0.180 37.314 38.487 -1.654 0.000 0.978 82 N HN 0.382 nan 8.380 nan 0.000 0.448 83 N N -0.034 118.574 118.700 -0.153 0.000 2.205 83 N HA 0.114 4.853 4.740 -0.002 0.000 0.201 83 N C 1.147 176.649 175.510 -0.014 0.000 1.128 83 N CA 0.072 53.085 53.050 -0.060 0.000 0.867 83 N CB 0.982 39.440 38.487 -0.049 0.000 0.996 83 N HN 0.085 nan 8.380 nan 0.000 0.503 84 V N 0.125 120.031 119.914 -0.015 0.000 3.013 84 V HA 0.284 4.402 4.120 -0.002 0.000 0.238 84 V C 0.729 176.843 176.094 0.033 0.000 1.161 84 V CA 0.499 62.810 62.300 0.019 0.000 1.170 84 V CB 0.690 32.529 31.823 0.026 0.000 0.917 84 V HN 0.002 nan 8.190 nan 0.000 0.478 85 L N 1.858 123.097 121.223 0.026 0.000 2.334 85 L HA 0.472 4.810 4.340 -0.002 0.000 0.272 85 L C -2.081 174.840 176.870 0.085 0.000 1.020 85 L CA -1.778 53.094 54.840 0.053 0.000 0.812 85 L CB 1.515 43.600 42.059 0.045 0.000 1.264 85 L HN 0.111 nan 8.230 nan 0.000 0.439 86 P HA 0.037 nan 4.420 nan 0.000 0.272 86 P C -0.068 177.351 177.300 0.198 0.000 1.254 86 P CA -0.205 62.989 63.100 0.157 0.000 0.795 86 P CB 0.771 32.568 31.700 0.161 0.000 1.022 87 E N -0.995 119.356 120.200 0.252 0.000 2.152 87 E HA -0.090 4.259 4.350 -0.002 0.000 0.192 87 E C -0.099 176.582 176.600 0.136 0.000 0.983 87 E CA 1.102 57.644 56.400 0.237 0.000 0.818 87 E CB 0.030 29.891 29.700 0.269 0.000 0.758 87 E HN 0.452 nan 8.360 nan 0.000 0.467 88 W N 0.850 122.277 121.300 0.211 0.000 2.529 88 W HA 0.342 5.000 4.660 -0.003 0.000 0.321 88 W C -0.268 176.310 176.519 0.098 0.000 1.047 88 W CA -0.723 56.716 57.345 0.157 0.000 1.216 88 W CB 1.379 30.875 29.460 0.059 0.000 1.357 88 W HN -0.270 nan 8.180 nan 0.000 0.489 89 V N 0.344 120.442 119.914 0.308 0.000 3.167 89 V HA 0.699 4.817 4.120 -0.002 0.000 0.310 89 V C -0.743 175.414 176.094 0.105 0.000 1.207 89 V CA -1.823 60.569 62.300 0.153 0.000 1.059 89 V CB 2.195 34.056 31.823 0.063 0.000 1.079 89 V HN 0.550 nan 8.190 nan 0.000 0.446 90 R N 0.514 121.013 120.500 -0.002 0.000 2.637 90 R HA 0.788 5.127 4.340 -0.002 0.000 0.291 90 R C -0.859 175.303 176.300 -0.229 0.000 0.963 90 R CA -0.574 55.489 56.100 -0.062 0.000 0.901 90 R CB 2.227 32.486 30.300 -0.067 0.000 1.160 90 R HN 0.996 nan 8.270 nan 0.000 0.457 91 V N -0.670 119.098 119.914 -0.243 0.000 2.713 91 V HA 1.002 5.120 4.120 -0.002 0.000 0.307 91 V C 0.119 176.014 176.094 -0.332 0.000 1.052 91 V CA -0.279 61.764 62.300 -0.428 0.000 0.967 91 V CB 1.585 33.114 31.823 -0.490 0.000 1.019 91 V HN 0.898 nan 8.190 nan 0.000 0.459 92 G N 2.324 110.651 108.800 -0.788 0.000 2.550 92 G HA2 0.608 4.566 3.960 -0.002 0.000 0.293 92 G HA3 0.608 4.566 3.960 -0.002 0.000 0.293 92 G C -1.768 172.626 174.900 -0.844 0.000 1.402 92 G CA -1.077 43.617 45.100 -0.678 0.000 0.784 92 G HN 0.918 nan 8.290 nan 0.000 0.482 93 L N 0.655 121.468 121.223 -0.684 0.000 2.330 93 L HA 0.815 5.154 4.340 -0.002 0.000 0.271 93 L C 0.403 177.195 176.870 -0.130 0.000 1.013 93 L CA -0.900 53.632 54.840 -0.512 0.000 0.816 93 L CB 2.219 43.740 42.059 -0.895 0.000 1.287 93 L HN 0.765 nan 8.230 nan 0.000 0.435 94 S N 0.697 116.312 115.700 -0.142 0.000 2.569 94 S HA 0.970 5.438 4.470 -0.002 0.000 0.280 94 S C -0.956 173.536 174.600 -0.180 0.000 1.111 94 S CA -0.552 57.556 58.200 -0.153 0.000 0.887 94 S CB 2.404 65.452 63.200 -0.253 0.000 1.095 94 S HN 0.924 nan 8.310 nan 0.000 0.476 95 A N 1.074 123.813 122.820 -0.136 0.000 2.587 95 A HA 0.970 5.289 4.320 -0.002 0.000 0.293 95 A C -0.482 177.085 177.584 -0.028 0.000 1.087 95 A CA -0.524 51.463 52.037 -0.083 0.000 0.692 95 A CB 1.453 20.405 19.000 -0.079 0.000 1.291 95 A HN 1.900 nan 8.150 nan 0.000 0.407 96 T N -1.257 113.324 114.554 0.045 0.000 2.956 96 T HA 0.728 5.077 4.350 -0.002 0.000 0.312 96 T C -0.329 174.483 174.700 0.187 0.000 1.151 96 T CA -0.015 62.147 62.100 0.103 0.000 1.024 96 T CB 1.215 70.153 68.868 0.118 0.000 1.140 96 T HN 1.620 nan 8.240 nan 0.000 0.473 97 T N -0.106 114.551 114.554 0.171 0.000 2.925 97 T HA 0.746 5.094 4.350 -0.002 0.000 0.285 97 T C 1.167 176.037 174.700 0.282 0.000 1.021 97 T CA -0.196 62.019 62.100 0.192 0.000 1.042 97 T CB 1.530 70.480 68.868 0.137 0.000 1.037 97 T HN 0.900 nan 8.240 nan 0.000 0.481 98 G N 0.543 109.534 108.800 0.319 0.000 2.542 98 G HA2 0.379 4.337 3.960 -0.002 0.000 0.211 98 G HA3 0.379 4.337 3.960 -0.002 0.000 0.211 98 G C 0.243 175.312 174.900 0.281 0.000 1.702 98 G CA -0.370 44.984 45.100 0.424 0.000 0.935 98 G HN 0.676 nan 8.290 nan 0.000 0.509 99 L N -0.229 121.162 121.223 0.280 0.000 3.132 99 L HA 0.428 4.766 4.340 -0.002 0.000 0.333 99 L C -1.422 175.299 176.870 -0.247 0.000 1.293 99 L CA -0.372 54.458 54.840 -0.016 0.000 0.809 99 L CB 0.760 42.752 42.059 -0.112 0.000 1.244 99 L HN 0.257 nan 8.230 nan 0.000 0.586 100 Y N -0.723 119.595 120.300 0.030 0.000 2.602 100 Y HA 0.383 4.932 4.550 -0.002 0.000 0.342 100 Y C 0.147 176.061 175.900 0.023 0.000 1.029 100 Y CA -0.992 57.118 58.100 0.017 0.000 1.080 100 Y CB 1.796 40.256 38.460 0.001 0.000 1.284 100 Y HN -0.094 nan 8.280 nan 0.000 0.485 101 K N 2.515 123.023 120.400 0.180 0.000 2.263 101 K HA 0.286 4.604 4.320 -0.002 0.000 0.282 101 K C -1.297 175.377 176.600 0.123 0.000 1.089 101 K CA -0.051 56.307 56.287 0.118 0.000 0.907 101 K CB 0.094 32.642 32.500 0.080 0.000 1.148 101 K HN 0.780 nan 8.250 nan 0.000 0.470 102 E N 1.649 121.916 120.200 0.112 0.000 2.375 102 E HA 0.194 4.543 4.350 -0.002 0.000 0.280 102 E C -1.269 175.385 176.600 0.091 0.000 0.972 102 E CA -1.087 55.369 56.400 0.094 0.000 0.782 102 E CB 1.189 30.936 29.700 0.078 0.000 1.229 102 E HN 0.453 nan 8.360 nan 0.000 0.439 103 T N -0.408 114.200 114.554 0.090 0.000 2.945 103 T HA 0.504 4.852 4.350 -0.002 0.000 0.286 103 T C -0.300 174.457 174.700 0.094 0.000 1.025 103 T CA -0.934 61.217 62.100 0.086 0.000 1.039 103 T CB 0.840 69.757 68.868 0.082 0.000 1.068 103 T HN 0.518 nan 8.240 nan 0.000 0.497 104 N N 0.890 119.630 118.700 0.066 0.000 2.918 104 N HA 0.297 5.036 4.740 -0.002 0.000 0.270 104 N C -0.874 174.660 175.510 0.041 0.000 1.536 104 N CA -0.429 52.662 53.050 0.069 0.000 0.877 104 N CB 1.237 39.735 38.487 0.020 0.000 1.190 104 N HN 0.790 nan 8.380 nan 0.000 0.492 105 T N 1.078 115.688 114.554 0.093 0.000 2.743 105 T HA 0.333 4.682 4.350 -0.002 0.000 0.293 105 T C -0.048 174.732 174.700 0.133 0.000 0.945 105 T CA -0.555 61.578 62.100 0.055 0.000 1.030 105 T CB 0.185 69.082 68.868 0.047 0.000 0.912 105 T HN 0.128 nan 8.240 nan 0.000 0.483 106 I N 6.800 127.413 120.570 0.072 0.000 2.315 106 I HA 0.206 4.375 4.170 -0.002 0.000 0.291 106 I C 0.608 176.924 176.117 0.331 0.000 1.006 106 I CA -0.497 60.918 61.300 0.193 0.000 1.265 106 I CB 1.317 39.347 38.000 0.049 0.000 1.387 106 I HN 0.659 nan 8.210 nan 0.000 0.475 107 L N 4.752 126.194 121.223 0.364 0.000 2.298 107 L HA 0.066 4.404 4.340 -0.002 0.000 0.209 107 L C 0.849 177.941 176.870 0.371 0.000 1.084 107 L CA 0.844 55.889 54.840 0.342 0.000 0.816 107 L CB -0.195 41.998 42.059 0.223 0.000 0.967 107 L HN 0.802 nan 8.230 nan 0.000 0.460 108 S N -2.833 113.112 115.700 0.408 0.000 2.537 108 S HA 0.524 4.993 4.470 -0.002 0.000 0.271 108 S C -1.918 172.998 174.600 0.526 0.000 1.148 108 S CA -0.770 57.586 58.200 0.260 0.000 0.868 108 S CB 1.590 64.780 63.200 -0.016 0.000 1.115 108 S HN 0.097 nan 8.310 nan 0.000 0.461 109 W N 2.775 124.236 121.300 0.268 0.000 3.405 109 W HA 0.687 5.347 4.660 -0.001 0.000 0.329 109 W C -1.228 175.393 176.519 0.169 0.000 1.142 109 W CA -0.238 57.332 57.345 0.375 0.000 1.235 109 W CB 1.615 31.462 29.460 0.645 0.000 1.341 109 W HN 1.238 nan 8.180 nan 0.000 0.481 110 S N 4.379 120.073 115.700 -0.011 0.000 2.599 110 S HA 0.904 5.373 4.470 -0.002 0.000 0.287 110 S C -1.566 172.700 174.600 -0.556 0.000 1.105 110 S CA -0.668 57.264 58.200 -0.446 0.000 0.899 110 S CB 2.802 65.873 63.200 -0.216 0.000 1.100 110 S HN 0.719 nan 8.310 nan 0.000 0.482 111 F N 0.248 119.533 119.950 -1.109 0.000 2.635 111 F HA 0.635 5.161 4.527 -0.002 0.000 0.314 111 F C -1.422 174.035 175.800 -0.572 0.000 1.119 111 F CA 0.020 57.462 58.000 -0.929 0.000 1.000 111 F CB 1.945 40.030 39.000 -1.525 0.000 1.278 111 F HN 0.764 nan 8.300 nan 0.000 0.446 112 T N 3.556 117.469 114.554 -1.069 0.000 2.881 112 T HA 0.577 4.926 4.350 -0.002 0.000 0.290 112 T C -1.431 172.749 174.700 -0.866 0.000 1.000 112 T CA -0.774 60.913 62.100 -0.688 0.000 0.978 112 T CB 1.634 70.298 68.868 -0.340 0.000 0.997 112 T HN 0.617 nan 8.240 nan 0.000 0.443 113 S N 2.503 117.932 115.700 -0.452 0.000 2.538 113 S HA 0.719 5.188 4.470 -0.002 0.000 0.288 113 S C -1.419 173.171 174.600 -0.017 0.000 1.108 113 S CA -0.800 57.311 58.200 -0.148 0.000 0.971 113 S CB 0.759 64.034 63.200 0.125 0.000 1.041 113 S HN 0.586 nan 8.310 nan 0.000 0.483 114 K N 2.362 122.771 120.400 0.015 0.000 2.427 114 K HA 0.657 4.976 4.320 -0.002 0.000 0.252 114 K C -1.824 174.788 176.600 0.020 0.000 0.931 114 K CA -0.730 55.559 56.287 0.003 0.000 0.793 114 K CB 2.013 34.493 32.500 -0.032 0.000 1.211 114 K HN 0.428 nan 8.250 nan 0.000 0.426 115 L N 2.851 124.063 121.223 -0.018 0.000 2.406 115 L HA 0.468 4.807 4.340 -0.002 0.000 0.270 115 L C -1.635 175.182 176.870 -0.088 0.000 0.982 115 L CA -0.306 54.495 54.840 -0.066 0.000 0.843 115 L CB 1.320 43.280 42.059 -0.164 0.000 1.225 115 L HN 0.465 nan 8.230 nan 0.000 0.412 116 K N 2.096 122.444 120.400 -0.086 0.000 2.316 116 K HA 0.825 5.143 4.320 -0.002 0.000 0.251 116 K C -0.354 176.179 176.600 -0.113 0.000 0.934 116 K CA -0.500 55.739 56.287 -0.080 0.000 0.802 116 K CB 1.971 34.441 32.500 -0.050 0.000 1.171 116 K HN 0.731 nan 8.250 nan 0.000 0.426 124 N N 0.410 119.112 118.700 0.003 0.000 2.537 124 N HA 0.177 4.916 4.740 -0.002 0.000 0.281 124 N C -2.112 173.417 175.510 0.032 0.000 1.097 124 N CA 0.031 53.103 53.050 0.036 0.000 0.964 124 N CB 2.151 40.647 38.487 0.016 0.000 1.588 124 N HN -0.021 nan 8.380 nan 0.000 0.511 125 S N 3.571 119.305 115.700 0.058 0.000 2.541 125 S HA 0.669 5.137 4.470 -0.002 0.000 0.280 125 S C -1.429 173.232 174.600 0.101 0.000 1.112 125 S CA -0.597 57.635 58.200 0.053 0.000 0.925 125 S CB 1.154 64.367 63.200 0.021 0.000 1.067 125 S HN 0.485 nan 8.310 nan 0.000 0.479 126 L N 3.639 124.928 121.223 0.111 0.000 2.401 126 L HA 0.655 4.994 4.340 -0.002 0.000 0.266 126 L C -1.582 175.351 176.870 0.105 0.000 0.991 126 L CA -0.566 54.373 54.840 0.164 0.000 0.818 126 L CB 2.092 44.317 42.059 0.277 0.000 1.321 126 L HN 0.989 nan 8.230 nan 0.000 0.413 127 H N 3.762 122.808 119.070 -0.039 0.000 3.026 127 H HA 0.566 5.121 4.556 -0.002 0.000 0.352 127 H C -1.655 173.570 175.328 -0.171 0.000 1.090 127 H CA -0.542 55.390 56.048 -0.194 0.000 1.268 127 H CB 1.558 31.213 29.762 -0.178 0.000 1.816 127 H HN 0.381 nan 8.280 nan 0.000 0.518 128 F N 1.607 120.980 119.950 -0.961 0.000 2.603 128 F HA 0.788 5.313 4.527 -0.003 0.000 0.317 128 F C -1.105 173.912 175.800 -1.307 0.000 1.066 128 F CA -1.037 56.280 58.000 -1.138 0.000 0.941 128 F CB 1.940 40.204 39.000 -1.227 0.000 1.291 128 F HN 0.492 nan 8.300 nan 0.000 0.472 129 S N 1.823 116.991 115.700 -0.887 0.000 2.614 129 S HA 0.745 5.213 4.470 -0.002 0.000 0.275 129 S C -1.997 172.234 174.600 -0.615 0.000 1.161 129 S CA -0.453 57.346 58.200 -0.668 0.000 0.969 129 S CB 0.387 63.402 63.200 -0.308 0.000 1.059 129 S HN 0.530 nan 8.310 nan 0.000 0.482 130 F N 3.360 123.230 119.950 -0.134 0.000 2.493 130 F HA 0.468 4.994 4.527 -0.002 0.000 0.329 130 F C 0.003 175.534 175.800 -0.447 0.000 1.126 130 F CA -0.759 57.073 58.000 -0.280 0.000 0.937 130 F CB 1.346 40.030 39.000 -0.527 0.000 1.146 130 F HN 0.526 nan 8.300 nan 0.000 0.442 131 H N 2.765 121.813 119.070 -0.037 0.000 2.581 131 H HA 0.509 5.063 4.556 -0.003 0.000 0.308 131 H C -0.351 174.903 175.328 -0.124 0.000 1.040 131 H CA -0.969 55.053 56.048 -0.044 0.000 1.231 131 H CB 0.927 30.696 29.762 0.010 0.000 1.396 131 H HN 0.507 nan 8.280 nan 0.000 0.467 132 K N 0.863 121.202 120.400 -0.103 0.000 0.920 132 K HA -0.223 4.095 4.320 -0.002 0.000 0.792 132 K C -1.229 175.104 176.600 -0.445 0.000 1.965 132 K CA 0.750 56.987 56.287 -0.083 0.000 1.409 132 K CB -0.262 32.294 32.500 0.092 0.000 2.594 132 K HN 0.369 nan 8.250 nan 0.000 0.329 133 F N -0.250 119.737 119.950 0.063 0.000 2.588 133 F HA 0.290 4.816 4.527 -0.002 0.000 0.310 133 F C 0.414 176.210 175.800 -0.007 0.000 1.082 133 F CA -0.663 57.328 58.000 -0.014 0.000 0.929 133 F CB 1.993 40.950 39.000 -0.072 0.000 1.254 133 F HN 0.509 nan 8.300 nan 0.000 0.455 134 S N 0.908 116.691 115.700 0.138 0.000 2.603 134 S HA 0.125 4.594 4.470 -0.002 0.000 0.268 134 S C 0.747 175.400 174.600 0.089 0.000 1.317 134 S CA -0.764 57.489 58.200 0.090 0.000 1.012 134 S CB 1.131 64.362 63.200 0.052 0.000 0.926 134 S HN 0.645 nan 8.310 nan 0.000 0.539 135 Q N 0.947 120.790 119.800 0.073 0.000 2.234 135 Q HA -0.089 4.250 4.340 -0.002 0.000 0.206 135 Q C 0.277 176.309 176.000 0.053 0.000 0.980 135 Q CA 1.291 57.135 55.803 0.068 0.000 0.869 135 Q CB -0.436 28.337 28.738 0.059 0.000 0.912 135 Q HN 0.857 nan 8.270 nan 0.000 0.436 136 N N 0.544 119.266 118.700 0.037 0.000 2.790 136 N HA 0.156 4.894 4.740 -0.002 0.000 0.256 136 N C -2.677 172.835 175.510 0.003 0.000 1.409 136 N CA -1.416 51.644 53.050 0.017 0.000 0.799 136 N CB 1.256 39.749 38.487 0.010 0.000 1.170 136 N HN -0.164 nan 8.380 nan 0.000 0.507 137 P HA 0.158 nan 4.420 nan 0.000 0.260 137 P C -0.032 177.235 177.300 -0.055 0.000 1.651 137 P CA -0.143 62.941 63.100 -0.027 0.000 1.139 137 P CB 0.633 32.315 31.700 -0.029 0.000 1.756 138 K N 1.416 121.774 120.400 -0.070 0.000 2.288 138 K HA -0.098 4.220 4.320 -0.002 0.000 0.201 138 K C 0.869 177.343 176.600 -0.209 0.000 1.048 138 K CA 1.246 57.462 56.287 -0.119 0.000 0.956 138 K CB 0.016 32.438 32.500 -0.130 0.000 0.746 138 K HN 0.437 nan 8.250 nan 0.000 0.461 139 D N 0.115 120.410 120.400 -0.174 0.000 2.328 139 D HA 0.002 4.641 4.640 -0.002 0.000 0.221 139 D C 0.197 176.385 176.300 -0.187 0.000 1.072 139 D CA 0.122 53.977 54.000 -0.243 0.000 0.850 139 D CB -0.010 40.729 40.800 -0.102 0.000 0.922 139 D HN 0.043 nan 8.370 nan 0.000 0.516 140 L N 0.365 121.540 121.223 -0.080 0.000 2.334 140 L HA 0.479 4.818 4.340 -0.002 0.000 0.276 140 L C -0.164 176.720 176.870 0.024 0.000 1.014 140 L CA -1.125 53.704 54.840 -0.018 0.000 0.815 140 L CB 2.385 44.424 42.059 -0.034 0.000 1.268 140 L HN -0.203 nan 8.230 nan 0.000 0.428 141 I N 3.956 124.536 120.570 0.016 0.000 2.307 141 I HA 0.287 4.456 4.170 -0.002 0.000 0.289 141 I C -0.416 175.694 176.117 -0.012 0.000 1.021 141 I CA -0.260 61.040 61.300 -0.000 0.000 1.224 141 I CB 0.986 38.953 38.000 -0.055 0.000 1.376 141 I HN 0.309 nan 8.210 nan 0.000 0.470 142 L N 7.206 128.421 121.223 -0.014 0.000 2.276 142 L HA 0.420 4.759 4.340 -0.002 0.000 0.286 142 L C -0.143 176.718 176.870 -0.015 0.000 1.061 142 L CA -0.389 54.437 54.840 -0.023 0.000 0.807 142 L CB 0.779 42.827 42.059 -0.018 0.000 1.177 142 L HN 0.568 nan 8.230 nan 0.000 0.429 143 Q N 2.173 121.961 119.800 -0.020 0.000 2.337 143 Q HA 0.607 4.946 4.340 -0.002 0.000 0.266 143 Q C 0.460 176.448 176.000 -0.019 0.000 1.023 143 Q CA -0.223 55.568 55.803 -0.021 0.000 0.829 143 Q CB 2.552 31.275 28.738 -0.024 0.000 1.306 143 Q HN 0.839 nan 8.270 nan 0.000 0.449 144 G N 2.591 111.382 108.800 -0.016 0.000 2.527 144 G HA2 -0.302 3.656 3.960 -0.002 0.000 0.268 144 G HA3 -0.302 3.656 3.960 -0.002 0.000 0.268 144 G C -0.001 174.907 174.900 0.012 0.000 1.175 144 G CA 0.176 45.269 45.100 -0.012 0.000 0.962 144 G HN 0.729 nan 8.290 nan 0.000 0.560 145 D N 1.948 122.364 120.400 0.026 0.000 2.363 145 D HA 0.354 4.992 4.640 -0.002 0.000 0.226 145 D C 1.545 177.945 176.300 0.168 0.000 1.020 145 D CA 1.053 55.099 54.000 0.077 0.000 0.892 145 D CB -0.407 40.438 40.800 0.076 0.000 0.900 145 D HN 0.913 nan 8.370 nan 0.000 0.531 146 A N 1.048 123.921 122.820 0.088 0.000 2.524 146 A HA 0.368 4.687 4.320 -0.002 0.000 0.250 146 A C -0.133 177.544 177.584 0.155 0.000 1.078 146 A CA 0.058 52.124 52.037 0.048 0.000 0.761 146 A CB -0.554 18.412 19.000 -0.056 0.000 1.012 146 A HN 0.181 nan 8.150 nan 0.000 0.500 147 F N -0.082 119.820 119.950 -0.079 0.000 2.668 147 F HA 0.700 5.225 4.527 -0.002 0.000 0.309 147 F C -0.087 175.665 175.800 -0.080 0.000 1.117 147 F CA -0.657 57.304 58.000 -0.066 0.000 0.951 147 F CB 0.958 39.935 39.000 -0.038 0.000 1.323 147 F HN 0.494 nan 8.300 nan 0.000 0.451 148 T N 0.089 114.607 114.554 -0.059 0.000 2.806 148 T HA 0.500 4.849 4.350 -0.002 0.000 0.290 148 T C -0.541 174.182 174.700 0.037 0.000 0.966 148 T CA -0.562 61.464 62.100 -0.123 0.000 1.060 148 T CB 1.017 69.875 68.868 -0.017 0.000 0.927 148 T HN 0.821 nan 8.240 nan 0.000 0.485 149 D N 1.719 122.087 120.400 -0.052 0.000 2.451 149 D HA 0.209 4.848 4.640 -0.002 0.000 0.259 149 D C 1.522 177.897 176.300 0.126 0.000 1.201 149 D CA -0.490 53.588 54.000 0.131 0.000 1.028 149 D CB 0.530 41.377 40.800 0.078 0.000 1.095 149 D HN 0.458 nan 8.370 nan 0.000 0.539 150 S N -0.718 115.063 115.700 0.136 0.000 2.419 150 S HA -0.201 4.268 4.470 -0.002 0.000 0.235 150 S C 0.854 175.506 174.600 0.087 0.000 1.019 150 S CA 1.015 59.276 58.200 0.101 0.000 0.982 150 S CB -0.389 62.864 63.200 0.089 0.000 0.789 150 S HN 0.513 nan 8.310 nan 0.000 0.490 151 D N 1.245 121.697 120.400 0.087 0.000 2.340 151 D HA 0.253 4.892 4.640 -0.002 0.000 0.220 151 D C 1.512 177.872 176.300 0.099 0.000 1.039 151 D CA 0.769 54.819 54.000 0.084 0.000 0.866 151 D CB -0.162 40.686 40.800 0.080 0.000 0.913 151 D HN 0.600 nan 8.370 nan 0.000 0.523 152 G N 0.917 109.783 108.800 0.111 0.000 2.162 152 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.260 152 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.260 152 G C 0.282 175.321 174.900 0.233 0.000 0.976 152 G CA -0.268 44.923 45.100 0.152 0.000 0.655 152 G HN 0.220 nan 8.290 nan 0.000 0.533 153 N N -0.107 118.691 118.700 0.164 0.000 2.518 153 N HA 0.478 5.217 4.740 -0.002 0.000 0.283 153 N C -0.060 175.438 175.510 -0.020 0.000 1.119 153 N CA -0.433 52.716 53.050 0.164 0.000 0.983 153 N CB 1.602 40.145 38.487 0.094 0.000 1.139 153 N HN 0.324 nan 8.380 nan 0.000 0.465 154 L N 2.466 123.603 121.223 -0.144 0.000 2.268 154 L HA 0.246 4.584 4.340 -0.002 0.000 0.289 154 L C -0.251 176.383 176.870 -0.393 0.000 1.064 154 L CA -0.194 54.349 54.840 -0.493 0.000 0.824 154 L CB 0.234 41.639 42.059 -1.089 0.000 1.202 154 L HN 0.277 nan 8.230 nan 0.000 0.433 155 E N 6.099 125.971 120.200 -0.547 0.000 2.052 155 E HA 0.125 4.474 4.350 -0.002 0.000 0.283 155 E C 0.792 177.160 176.600 -0.387 0.000 1.071 155 E CA -0.032 56.062 56.400 -0.510 0.000 0.851 155 E CB 1.371 30.528 29.700 -0.907 0.000 1.066 155 E HN 0.764 nan 8.360 nan 0.000 0.396 156 L N 1.515 122.605 121.223 -0.222 0.000 2.179 156 L HA -0.063 4.276 4.340 -0.002 0.000 0.208 156 L C 1.306 178.141 176.870 -0.059 0.000 1.096 156 L CA 0.992 55.737 54.840 -0.158 0.000 0.779 156 L CB -0.156 41.806 42.059 -0.162 0.000 0.922 156 L HN 0.410 nan 8.230 nan 0.000 0.443 157 T N -3.349 111.196 114.554 -0.015 0.000 2.940 157 T HA 0.349 4.697 4.350 -0.002 0.000 0.288 157 T C -0.260 174.526 174.700 0.144 0.000 1.045 157 T CA -0.992 61.143 62.100 0.059 0.000 1.018 157 T CB 1.736 70.636 68.868 0.053 0.000 1.151 157 T HN -0.136 nan 8.240 nan 0.000 0.529 158 K N 0.985 121.478 120.400 0.154 0.000 2.451 158 K HA 0.423 4.742 4.320 -0.002 0.000 0.280 158 K C -0.206 176.498 176.600 0.174 0.000 1.020 158 K CA -0.328 56.069 56.287 0.184 0.000 1.008 158 K CB 0.377 32.934 32.500 0.095 0.000 0.917 158 K HN 0.383 nan 8.250 nan 0.000 0.478 167 G N -0.151 108.684 108.800 0.058 0.000 2.574 167 G HA2 0.354 4.313 3.960 -0.002 0.000 0.248 167 G HA3 0.354 4.313 3.960 -0.002 0.000 0.248 167 G C -0.279 174.666 174.900 0.076 0.000 1.422 167 G CA 0.010 45.163 45.100 0.088 0.000 1.051 167 G HN 0.901 nan 8.290 nan 0.000 0.560 168 N N -1.194 117.566 118.700 0.100 0.000 2.708 168 N HA -0.212 4.526 4.740 -0.002 0.000 0.251 168 N C 0.205 175.748 175.510 0.054 0.000 1.123 168 N CA 0.390 53.486 53.050 0.078 0.000 0.739 168 N CB -1.158 37.360 38.487 0.053 0.000 1.113 168 N HN 0.595 nan 8.380 nan 0.000 0.561 169 S N -0.733 115.004 115.700 0.062 0.000 2.580 169 S HA 0.583 5.052 4.470 -0.002 0.000 0.274 169 S C 0.251 174.872 174.600 0.036 0.000 1.329 169 S CA -0.681 57.547 58.200 0.047 0.000 1.036 169 S CB 2.456 65.691 63.200 0.060 0.000 0.919 169 S HN 0.092 nan 8.310 nan 0.000 0.515 170 V N 1.286 121.206 119.914 0.011 0.000 2.709 170 V HA 0.862 4.980 4.120 -0.002 0.000 0.308 170 V C 0.361 176.441 176.094 -0.024 0.000 1.062 170 V CA -0.232 62.057 62.300 -0.017 0.000 0.901 170 V CB 1.903 33.702 31.823 -0.041 0.000 1.003 170 V HN 1.260 nan 8.190 nan 0.000 0.425 171 G N 3.993 112.766 108.800 -0.045 0.000 2.759 171 G HA2 0.753 4.712 3.960 -0.002 0.000 0.297 171 G HA3 0.753 4.712 3.960 -0.002 0.000 0.297 171 G C -1.526 173.325 174.900 -0.081 0.000 1.434 171 G CA -0.778 44.294 45.100 -0.047 0.000 0.980 171 G HN 0.561 nan 8.290 nan 0.000 0.531 172 R N -0.273 120.186 120.500 -0.069 0.000 2.808 172 R HA 0.832 5.171 4.340 -0.002 0.000 0.272 172 R C -1.126 175.137 176.300 -0.062 0.000 0.995 172 R CA -1.038 55.029 56.100 -0.053 0.000 0.917 172 R CB 2.699 33.000 30.300 0.002 0.000 1.217 172 R HN 0.847 nan 8.270 nan 0.000 0.471 173 A N 2.533 125.303 122.820 -0.083 0.000 2.414 173 A HA 0.527 4.845 4.320 -0.002 0.000 0.286 173 A C -0.960 176.605 177.584 -0.032 0.000 1.073 173 A CA -0.672 51.318 52.037 -0.079 0.000 0.727 173 A CB 0.926 19.831 19.000 -0.157 0.000 1.215 173 A HN 0.513 nan 8.150 nan 0.000 0.430 174 L N 1.842 123.083 121.223 0.031 0.000 2.334 174 L HA 0.546 4.885 4.340 -0.002 0.000 0.275 174 L C -0.112 176.876 176.870 0.196 0.000 1.036 174 L CA -0.750 54.129 54.840 0.066 0.000 0.807 174 L CB 1.314 43.358 42.059 -0.026 0.000 1.231 174 L HN 0.754 nan 8.230 nan 0.000 0.438 175 F N 0.569 120.579 119.950 0.100 0.000 2.471 175 F HA 0.036 4.561 4.527 -0.003 0.000 0.353 175 F C 0.825 176.605 175.800 -0.034 0.000 1.113 175 F CA -0.013 57.931 58.000 -0.093 0.000 1.262 175 F CB 0.557 39.307 39.000 -0.417 0.000 1.146 175 F HN 0.339 nan 8.300 nan 0.000 0.578 176 Y N 4.268 123.921 120.300 -1.078 0.000 2.220 176 Y HA 0.200 4.748 4.550 -0.003 0.000 0.291 176 Y C 1.021 176.645 175.900 -0.459 0.000 1.129 176 Y CA 1.087 58.792 58.100 -0.659 0.000 1.161 176 Y CB -0.498 37.592 38.460 -0.617 0.000 0.997 176 Y HN 0.550 nan 8.280 nan 0.000 0.522 177 A N 1.426 124.042 122.820 -0.339 0.000 2.354 177 A HA 0.413 4.731 4.320 -0.002 0.000 0.269 177 A C -2.464 175.210 177.584 0.150 0.000 1.109 177 A CA -1.467 50.596 52.037 0.044 0.000 0.800 177 A CB -0.421 18.731 19.000 0.253 0.000 1.045 177 A HN 0.201 nan 8.150 nan 0.000 0.489 178 P HA 0.293 nan 4.420 nan 0.000 0.272 178 P C -0.847 176.744 177.300 0.484 0.000 1.223 178 P CA -0.127 63.136 63.100 0.271 0.000 0.784 178 P CB 0.695 32.518 31.700 0.205 0.000 0.923 179 V N 2.446 122.626 119.914 0.444 0.000 2.459 179 V HA 0.209 4.327 4.120 -0.002 0.000 0.295 179 V C 0.120 176.339 176.094 0.208 0.000 1.029 179 V CA -0.462 62.053 62.300 0.358 0.000 0.874 179 V CB 0.918 32.905 31.823 0.274 0.000 0.985 179 V HN 0.580 nan 8.190 nan 0.000 0.438 180 H N 5.128 124.052 119.070 -0.243 0.000 2.820 180 H HA 0.368 4.922 4.556 -0.003 0.000 0.278 180 H C 0.886 176.053 175.328 -0.269 0.000 1.142 180 H CA -0.490 55.083 56.048 -0.791 0.000 1.346 180 H CB 0.995 30.050 29.762 -1.178 0.000 1.438 180 H HN 0.810 nan 8.280 nan 0.000 0.473 181 I N 1.793 122.324 120.570 -0.065 0.000 3.941 181 I HA 0.273 4.442 4.170 -0.002 0.000 0.321 181 I C 0.081 176.319 176.117 0.201 0.000 1.284 181 I CA -0.180 61.185 61.300 0.108 0.000 1.226 181 I CB 0.711 38.843 38.000 0.220 0.000 1.045 181 I HN 0.377 nan 8.210 nan 0.000 0.420 182 W N 2.724 123.891 121.300 -0.222 0.000 3.074 182 W HA 0.493 5.153 4.660 -0.000 0.000 0.332 182 W C -1.888 174.468 176.519 -0.272 0.000 1.253 182 W CA -0.594 56.643 57.345 -0.179 0.000 1.180 182 W CB 2.070 31.513 29.460 -0.028 0.000 1.445 182 W HN 0.161 nan 8.180 nan 0.000 0.573 183 E N 1.130 120.694 120.200 -1.061 0.000 2.416 183 E HA 0.234 4.583 4.350 -0.002 0.000 0.280 183 E C -0.445 175.656 176.600 -0.830 0.000 1.055 183 E CA -0.604 55.388 56.400 -0.679 0.000 0.825 183 E CB 2.083 31.508 29.700 -0.459 0.000 1.312 183 E HN 0.385 nan 8.360 nan 0.000 0.452 184 K N 0.476 120.681 120.400 -0.325 0.000 1.987 184 K HA -0.127 4.192 4.320 -0.002 0.000 0.216 184 K C 1.824 178.264 176.600 -0.266 0.000 1.051 184 K CA 2.388 58.568 56.287 -0.178 0.000 0.942 184 K CB -0.396 32.077 32.500 -0.044 0.000 0.722 184 K HN 0.528 nan 8.250 nan 0.000 0.444 185 S N 1.281 116.842 115.700 -0.233 0.000 2.520 185 S HA -0.097 4.372 4.470 -0.002 0.000 0.249 185 S C 0.869 175.288 174.600 -0.302 0.000 0.983 185 S CA 0.526 58.603 58.200 -0.205 0.000 0.958 185 S CB -0.634 62.474 63.200 -0.153 0.000 0.750 185 S HN 0.400 nan 8.310 nan 0.000 0.527 186 A N 0.995 123.466 122.820 -0.581 0.000 2.488 186 A HA 0.446 4.765 4.320 -0.002 0.000 0.249 186 A C 1.145 178.494 177.584 -0.391 0.000 1.083 186 A CA -0.398 51.215 52.037 -0.707 0.000 0.768 186 A CB 0.321 18.434 19.000 -1.478 0.000 1.017 186 A HN 0.147 nan 8.150 nan 0.000 0.496 187 V N 2.511 122.322 119.914 -0.171 0.000 2.690 187 V HA 0.055 4.173 4.120 -0.002 0.000 0.240 187 V C 0.304 176.451 176.094 0.089 0.000 1.078 187 V CA 1.455 63.748 62.300 -0.012 0.000 1.102 187 V CB 0.332 32.137 31.823 -0.029 0.000 0.800 187 V HN 0.746 nan 8.190 nan 0.000 0.479 188 V N -0.635 119.315 119.914 0.059 0.000 2.623 188 V HA 0.908 5.026 4.120 -0.002 0.000 0.304 188 V C -0.538 175.635 176.094 0.132 0.000 1.054 188 V CA -0.846 61.519 62.300 0.108 0.000 0.882 188 V CB 1.176 33.009 31.823 0.017 0.000 1.002 188 V HN 0.183 nan 8.190 nan 0.000 0.424 189 A N 3.317 126.293 122.820 0.260 0.000 2.318 189 A HA 0.979 5.298 4.320 -0.002 0.000 0.324 189 A C 0.064 177.739 177.584 0.152 0.000 1.170 189 A CA -0.161 52.026 52.037 0.251 0.000 0.810 189 A CB 1.508 20.797 19.000 0.482 0.000 1.198 189 A HN 1.568 nan 8.150 nan 0.000 0.484 190 S N 0.951 116.719 115.700 0.113 0.000 2.569 190 S HA 0.917 5.386 4.470 -0.002 0.000 0.280 190 S C -0.694 173.986 174.600 0.132 0.000 1.111 190 S CA -0.636 57.578 58.200 0.023 0.000 0.887 190 S CB 1.384 64.530 63.200 -0.089 0.000 1.095 190 S HN 1.662 nan 8.310 nan 0.000 0.476 191 F N -1.133 118.861 119.950 0.074 0.000 2.643 191 F HA 0.871 5.396 4.527 -0.003 0.000 0.314 191 F C -1.486 174.251 175.800 -0.106 0.000 1.096 191 F CA -0.879 57.071 58.000 -0.084 0.000 0.953 191 F CB 1.314 40.320 39.000 0.010 0.000 1.345 191 F HN 0.558 nan 8.300 nan 0.000 0.468 192 D N 0.916 121.317 120.400 0.003 0.000 2.859 192 D HA 0.632 5.270 4.640 -0.002 0.000 0.223 192 D C -1.513 174.741 176.300 -0.076 0.000 1.218 192 D CA -0.422 53.560 54.000 -0.030 0.000 0.850 192 D CB 2.446 43.172 40.800 -0.123 0.000 1.656 192 D HN 0.996 nan 8.370 nan 0.000 0.484 193 A N 1.003 123.818 122.820 -0.009 0.000 2.515 193 A HA 0.789 5.107 4.320 -0.002 0.000 0.298 193 A C -0.922 176.678 177.584 0.027 0.000 1.059 193 A CA -0.493 51.517 52.037 -0.046 0.000 0.698 193 A CB 2.160 20.952 19.000 -0.347 0.000 1.289 193 A HN 0.336 nan 8.150 nan 0.000 0.404 194 T N 1.505 116.141 114.554 0.135 0.000 2.912 194 T HA 0.728 5.076 4.350 -0.002 0.000 0.299 194 T C -1.009 173.913 174.700 0.370 0.000 1.052 194 T CA -0.191 61.981 62.100 0.120 0.000 0.996 194 T CB 0.946 69.882 68.868 0.114 0.000 1.070 194 T HN 1.125 nan 8.240 nan 0.000 0.465 195 F N -0.496 119.520 119.950 0.110 0.000 2.626 195 F HA 0.857 5.383 4.527 -0.003 0.000 0.311 195 F C -0.361 175.512 175.800 0.123 0.000 1.088 195 F CA -1.104 57.010 58.000 0.191 0.000 0.949 195 F CB 1.245 40.351 39.000 0.176 0.000 1.322 195 F HN 0.569 nan 8.300 nan 0.000 0.461 196 T N 0.337 115.084 114.554 0.322 0.000 2.885 196 T HA 0.835 5.184 4.350 -0.002 0.000 0.285 196 T C -1.104 173.841 174.700 0.409 0.000 1.019 196 T CA -0.617 61.590 62.100 0.178 0.000 1.010 196 T CB 1.886 70.799 68.868 0.075 0.000 1.022 196 T HN 1.121 nan 8.240 nan 0.000 0.466 197 F N 0.725 120.774 119.950 0.164 0.000 2.645 197 F HA 0.851 5.376 4.527 -0.003 0.000 0.310 197 F C -2.190 173.714 175.800 0.173 0.000 1.102 197 F CA -1.793 56.333 58.000 0.209 0.000 0.952 197 F CB 1.585 40.760 39.000 0.292 0.000 1.326 197 F HN 0.685 nan 8.300 nan 0.000 0.456 198 L N 4.264 125.656 121.223 0.281 0.000 2.446 198 L HA 0.583 4.921 4.340 -0.002 0.000 0.268 198 L C -1.478 175.565 176.870 0.287 0.000 0.975 198 L CA -0.651 54.301 54.840 0.186 0.000 0.848 198 L CB 1.517 43.642 42.059 0.109 0.000 1.225 198 L HN 0.629 nan 8.230 nan 0.000 0.410 199 I N 4.389 125.162 120.570 0.338 0.000 2.301 199 I HA 0.277 4.445 4.170 -0.002 0.000 0.292 199 I C 0.165 176.369 176.117 0.144 0.000 1.046 199 I CA -0.349 61.099 61.300 0.247 0.000 1.282 199 I CB 0.525 38.690 38.000 0.275 0.000 1.409 199 I HN 0.610 nan 8.210 nan 0.000 0.484 200 K N 4.161 124.626 120.400 0.109 0.000 2.227 200 K HA 0.530 4.848 4.320 -0.002 0.000 0.280 200 K C -0.317 176.322 176.600 0.065 0.000 1.041 200 K CA -0.206 56.125 56.287 0.075 0.000 0.905 200 K CB 1.512 34.053 32.500 0.069 0.000 1.068 200 K HN 0.572 nan 8.250 nan 0.000 0.470 201 S N 2.366 118.094 115.700 0.046 0.000 2.548 201 S HA 0.268 4.737 4.470 -0.002 0.000 0.278 201 S C -2.194 172.426 174.600 0.034 0.000 1.150 201 S CA -1.080 57.148 58.200 0.046 0.000 0.907 201 S CB 1.215 64.437 63.200 0.036 0.000 1.108 201 S HN 0.462 nan 8.310 nan 0.000 0.459 202 P HA 0.041 nan 4.420 nan 0.000 0.223 202 P C -0.253 177.068 177.300 0.034 0.000 1.151 202 P CA 0.725 63.847 63.100 0.035 0.000 0.787 202 P CB -0.192 31.533 31.700 0.041 0.000 0.788 203 D N -0.027 120.404 120.400 0.052 0.000 2.383 203 D HA 0.097 4.735 4.640 -0.002 0.000 0.248 203 D C 1.049 177.339 176.300 -0.017 0.000 1.170 203 D CA -0.461 53.566 54.000 0.043 0.000 0.977 203 D CB 1.623 42.493 40.800 0.116 0.000 1.120 203 D HN -0.021 nan 8.370 nan 0.000 0.481 204 R N -0.530 119.947 120.500 -0.040 0.000 2.167 204 R HA 0.030 4.369 4.340 -0.002 0.000 0.201 204 R C 0.346 176.567 176.300 -0.132 0.000 1.024 204 R CA 0.342 56.395 56.100 -0.079 0.000 1.053 204 R CB 0.567 30.828 30.300 -0.065 0.000 0.987 204 R HN 0.428 nan 8.270 nan 0.000 0.493 205 E N 1.667 121.782 120.200 -0.142 0.000 3.896 205 E HA 0.225 4.574 4.350 -0.002 0.000 0.217 205 E C -2.441 173.964 176.600 -0.325 0.000 1.150 205 E CA -1.700 54.575 56.400 -0.207 0.000 1.338 205 E CB 1.492 31.102 29.700 -0.150 0.000 1.242 205 E HN 0.294 nan 8.360 nan 0.000 0.435 206 P HA 0.034 nan 4.420 nan 0.000 0.270 206 P C -0.490 176.288 177.300 -0.870 0.000 1.223 206 P CA -0.199 62.331 63.100 -0.950 0.000 0.785 206 P CB 0.862 32.205 31.700 -0.595 0.000 0.923 207 A N 1.409 123.521 122.820 -1.180 0.000 2.347 207 A HA 0.374 4.692 4.320 -0.002 0.000 0.287 207 A C -0.052 177.033 177.584 -0.831 0.000 1.199 207 A CA 0.192 51.768 52.037 -0.768 0.000 0.851 207 A CB -0.794 17.981 19.000 -0.374 0.000 1.118 207 A HN 0.593 nan 8.150 nan 0.000 0.525 208 D N 0.551 120.444 120.400 -0.844 0.000 2.602 208 D HA 0.684 5.322 4.640 -0.002 0.000 0.236 208 D C -0.355 175.814 176.300 -0.219 0.000 1.209 208 D CA 0.311 54.044 54.000 -0.446 0.000 0.831 208 D CB 1.929 42.652 40.800 -0.128 0.000 1.478 208 D HN 0.714 nan 8.370 nan 0.000 0.438 209 G N 0.995 109.840 108.800 0.075 0.000 2.740 209 G HA2 0.594 4.553 3.960 -0.002 0.000 0.296 209 G HA3 0.594 4.553 3.960 -0.002 0.000 0.296 209 G C -1.613 173.286 174.900 -0.002 0.000 1.439 209 G CA -0.489 44.692 45.100 0.136 0.000 1.066 209 G HN 0.541 nan 8.290 nan 0.000 0.527 210 I N 1.972 122.469 120.570 -0.121 0.000 2.607 210 I HA 0.761 4.930 4.170 -0.002 0.000 0.290 210 I C -0.446 175.551 176.117 -0.200 0.000 1.129 210 I CA -0.551 60.629 61.300 -0.201 0.000 1.042 210 I CB 2.491 40.312 38.000 -0.298 0.000 1.242 210 I HN 0.677 nan 8.210 nan 0.000 0.421 211 T N 4.058 118.496 114.554 -0.194 0.000 2.906 211 T HA 0.541 4.890 4.350 -0.002 0.000 0.295 211 T C -1.168 173.455 174.700 -0.128 0.000 1.061 211 T CA -0.553 61.491 62.100 -0.094 0.000 1.000 211 T CB 1.588 70.421 68.868 -0.058 0.000 1.103 211 T HN 0.403 nan 8.240 nan 0.000 0.486 212 F N 4.789 124.686 119.950 -0.087 0.000 2.421 212 F HA 0.771 5.297 4.527 -0.003 0.000 0.337 212 F C -1.294 174.583 175.800 0.128 0.000 1.105 212 F CA -1.520 56.438 58.000 -0.070 0.000 1.049 212 F CB 1.053 40.125 39.000 0.120 0.000 1.139 212 F HN 0.753 nan 8.300 nan 0.000 0.479 213 F N 4.870 124.199 119.950 -1.034 0.000 2.645 213 F HA 0.808 5.335 4.527 -0.002 0.000 0.310 213 F C -2.089 173.222 175.800 -0.815 0.000 1.102 213 F CA -1.716 55.852 58.000 -0.720 0.000 0.952 213 F CB 1.023 39.775 39.000 -0.412 0.000 1.326 213 F HN 0.318 nan 8.300 nan 0.000 0.456 214 I N 2.243 122.573 120.570 -0.400 0.000 2.569 214 I HA 0.890 5.059 4.170 -0.002 0.000 0.296 214 I C -0.342 175.740 176.117 -0.058 0.000 1.028 214 I CA -0.963 60.126 61.300 -0.352 0.000 1.082 214 I CB 1.796 39.626 38.000 -0.283 0.000 1.264 214 I HN 1.052 nan 8.210 nan 0.000 0.429 215 A N 4.048 126.836 122.820 -0.054 0.000 2.602 215 A HA 0.537 4.856 4.320 -0.002 0.000 0.290 215 A C -1.071 176.533 177.584 0.033 0.000 1.114 215 A CA -0.910 51.157 52.037 0.049 0.000 0.683 215 A CB 1.195 20.293 19.000 0.163 0.000 1.281 215 A HN 0.775 nan 8.150 nan 0.000 0.416 216 N N 0.266 118.996 118.700 0.050 0.000 2.345 216 N HA -0.056 4.682 4.740 -0.002 0.000 0.243 216 N C 1.032 176.563 175.510 0.036 0.000 1.246 216 N CA 0.930 54.014 53.050 0.056 0.000 0.863 216 N CB 0.377 38.893 38.487 0.047 0.000 1.096 216 N HN 0.924 nan 8.380 nan 0.000 0.446 217 T N -2.877 111.702 114.554 0.041 0.000 2.962 217 T HA -0.177 4.171 4.350 -0.002 0.000 0.270 217 T C 0.795 175.473 174.700 -0.036 0.000 1.088 217 T CA 1.189 63.292 62.100 0.005 0.000 1.127 217 T CB -0.313 68.559 68.868 0.006 0.000 0.883 217 T HN 0.734 nan 8.240 nan 0.000 0.493 218 D N 0.898 121.283 120.400 -0.025 0.000 2.358 218 D HA 0.051 4.690 4.640 -0.002 0.000 0.224 218 D C 0.579 176.862 176.300 -0.029 0.000 1.123 218 D CA -0.233 53.742 54.000 -0.040 0.000 0.833 218 D CB -0.390 40.389 40.800 -0.035 0.000 0.946 218 D HN 0.304 nan 8.370 nan 0.000 0.505 219 T N 0.568 115.116 114.554 -0.011 0.000 2.932 219 T HA 0.273 4.622 4.350 -0.002 0.000 0.312 219 T C 0.114 174.807 174.700 -0.012 0.000 1.071 219 T CA 0.127 62.227 62.100 0.001 0.000 1.128 219 T CB 0.607 69.511 68.868 0.060 0.000 0.984 219 T HN 0.390 nan 8.240 nan 0.000 0.549 220 S N 3.470 119.149 115.700 -0.034 0.000 2.671 220 S HA 0.571 5.039 4.470 -0.002 0.000 0.277 220 S C -0.587 173.962 174.600 -0.086 0.000 1.165 220 S CA -1.150 57.021 58.200 -0.048 0.000 0.822 220 S CB 0.616 63.788 63.200 -0.045 0.000 1.150 220 S HN 0.714 nan 8.310 nan 0.000 0.479 221 I N 2.320 122.837 120.570 -0.088 0.000 2.587 221 I HA 0.255 4.423 4.170 -0.002 0.000 0.284 221 I C -2.184 173.874 176.117 -0.099 0.000 1.134 221 I CA -1.355 59.875 61.300 -0.117 0.000 1.410 221 I CB -0.152 37.790 38.000 -0.097 0.000 1.392 221 I HN 0.451 nan 8.210 nan 0.000 0.545 222 P HA 0.141 nan 4.420 nan 0.000 0.280 222 P C -0.387 176.874 177.300 -0.065 0.000 1.244 222 P CA -0.556 62.496 63.100 -0.080 0.000 0.784 222 P CB 0.991 32.642 31.700 -0.081 0.000 0.913 223 S N 1.522 117.194 115.700 -0.047 0.000 2.562 223 S HA 0.396 4.865 4.470 -0.002 0.000 0.281 223 S C 1.314 175.893 174.600 -0.035 0.000 1.333 223 S CA 0.464 58.641 58.200 -0.039 0.000 1.052 223 S CB -0.171 63.011 63.200 -0.031 0.000 0.884 223 S HN 0.994 nan 8.310 nan 0.000 0.506 224 G N 1.794 110.573 108.800 -0.035 0.000 2.225 224 G HA2 -0.343 3.615 3.960 -0.002 0.000 0.254 224 G HA3 -0.343 3.615 3.960 -0.002 0.000 0.254 224 G C 0.862 175.737 174.900 -0.042 0.000 0.988 224 G CA 0.693 45.773 45.100 -0.033 0.000 0.625 224 G HN 1.950 nan 8.290 nan 0.000 0.527 225 S N 0.822 116.491 115.700 -0.052 0.000 2.727 225 S HA 0.486 4.954 4.470 -0.002 0.000 0.226 225 S C 1.428 175.978 174.600 -0.083 0.000 0.963 225 S CA 0.916 59.077 58.200 -0.066 0.000 0.950 225 S CB -0.126 63.014 63.200 -0.100 0.000 0.779 225 S HN 1.624 nan 8.310 nan 0.000 0.532 226 G N 0.279 109.035 108.800 -0.073 0.000 2.667 226 G HA2 0.462 4.420 3.960 -0.002 0.000 0.250 226 G HA3 0.462 4.420 3.960 -0.002 0.000 0.250 226 G C 0.979 175.800 174.900 -0.132 0.000 1.212 226 G CA -0.195 44.862 45.100 -0.072 0.000 0.874 226 G HN 1.038 nan 8.290 nan 0.000 0.561 227 G N 0.948 109.671 108.800 -0.128 0.000 2.665 227 G HA2 -0.420 3.538 3.960 -0.002 0.000 0.326 227 G HA3 -0.420 3.538 3.960 -0.002 0.000 0.326 227 G C 1.515 175.984 174.900 -0.718 0.000 1.231 227 G CA 1.572 46.436 45.100 -0.395 0.000 0.992 227 G HN 1.366 nan 8.290 nan 0.000 0.549 228 R N 1.023 120.981 120.500 -0.904 0.000 2.313 228 R HA 0.336 4.674 4.340 -0.002 0.000 0.199 228 R C 1.972 178.132 176.300 -0.233 0.000 0.958 228 R CA 1.074 56.744 56.100 -0.716 0.000 1.047 228 R CB -0.207 29.793 30.300 -0.500 0.000 0.955 228 R HN 0.496 nan 8.270 nan 0.000 0.481 229 L N 1.143 122.264 121.223 -0.169 0.000 2.607 229 L HA 0.228 4.566 4.340 -0.002 0.000 0.228 229 L C 0.574 177.426 176.870 -0.029 0.000 1.123 229 L CA 0.009 54.841 54.840 -0.012 0.000 0.890 229 L CB -0.149 41.911 42.059 0.001 0.000 1.103 229 L HN 0.217 nan 8.230 nan 0.000 0.468 230 L N -0.130 121.039 121.223 -0.090 0.000 4.813 230 L HA -0.307 4.032 4.340 -0.002 0.000 0.434 230 L C 1.181 177.938 176.870 -0.187 0.000 1.106 230 L CA 0.439 55.221 54.840 -0.095 0.000 0.991 230 L CB -2.343 39.671 42.059 -0.076 0.000 2.005 230 L HN 0.510 nan 8.230 nan 0.000 0.817 231 G N -1.017 107.668 108.800 -0.192 0.000 2.159 231 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.256 231 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.256 231 G C 0.572 175.235 174.900 -0.396 0.000 0.977 231 G CA 0.437 45.392 45.100 -0.242 0.000 0.652 231 G HN 0.371 nan 8.290 nan 0.000 0.531 232 L N -2.028 118.904 121.223 -0.486 0.000 2.467 232 L HA 0.483 4.821 4.340 -0.002 0.000 0.213 232 L C 0.601 176.949 176.870 -0.870 0.000 1.053 232 L CA 0.373 54.700 54.840 -0.856 0.000 0.847 232 L CB 0.187 41.544 42.059 -1.171 0.000 1.075 232 L HN 0.128 nan 8.230 nan 0.000 0.479 233 F N -0.513 119.331 119.950 -0.176 0.000 2.551 233 F HA 0.399 4.924 4.527 -0.002 0.000 0.316 233 F C -1.806 173.931 175.800 -0.106 0.000 1.089 233 F CA -2.192 55.733 58.000 -0.125 0.000 0.915 233 F CB 0.714 39.650 39.000 -0.107 0.000 1.186 233 F HN -0.305 nan 8.300 nan 0.000 0.456 234 P HA 0.002 nan 4.420 nan 0.000 0.219 234 P C -0.464 176.854 177.300 0.031 0.000 1.154 234 P CA 1.171 64.293 63.100 0.038 0.000 0.826 234 P CB 0.316 32.028 31.700 0.020 0.000 0.795 235 D N -0.800 119.623 120.400 0.038 0.000 2.494 235 D HA 0.392 5.030 4.640 -0.002 0.000 0.259 235 D C 0.216 176.485 176.300 -0.051 0.000 1.109 235 D CA -0.916 53.076 54.000 -0.014 0.000 1.040 235 D CB 0.895 41.676 40.800 -0.031 0.000 1.175 235 D HN -0.101 nan 8.370 nan 0.000 0.584 236 A N 0.020 122.795 122.820 -0.076 0.000 2.460 236 A HA 0.141 4.460 4.320 -0.002 0.000 0.258 236 A C 0.501 178.001 177.584 -0.139 0.000 1.300 236 A CA -0.369 51.600 52.037 -0.113 0.000 0.913 236 A CB -0.959 17.992 19.000 -0.082 0.000 1.031 236 A HN 0.477 nan 8.150 nan 0.000 0.512 237 N N 0.000 118.618 118.700 -0.137 0.000 1.763 237 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 237 N CA 0.000 52.977 53.050 -0.122 0.000 0.885 237 N CB 0.000 38.436 38.487 -0.086 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667