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 1mkb_1_B DATA FIRST_RESID 1 DATA SEQUENCE VDKRESYTKE DLLASGRGEL FGAKGPQLPA PNMLMMDRVV KMTETGGNFD DATA SEQUENCE KGYVEAELDI NPDLWFFGCH FIGDPVMPGC LGLDAMWQLV GFYLGWLGGE DATA SEQUENCE GKGRALGVGE VKFTGQVLPT AKKVTYRIHF KRIVNRRLIM GLADGEVLVD DATA SEQUENCE GRLIYTASDL KVGLFQDTSA F 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.011 176.094 -0.138 0.000 1.182 1 V CA 0.000 62.219 62.300 -0.135 0.000 1.235 1 V CB 0.000 31.660 31.823 -0.272 0.000 1.184 2 D N 3.409 123.792 120.400 -0.028 0.000 2.374 2 D HA 0.318 5.670 4.640 1.186 0.000 0.240 2 D C 0.031 176.338 176.300 0.011 0.000 1.229 2 D CA -0.105 53.878 54.000 -0.027 0.000 0.895 2 D CB 0.596 41.411 40.800 0.026 0.000 1.046 2 D HN 0.368 nan 8.370 nan 0.000 0.498 3 K N 2.924 123.231 120.400 -0.154 0.000 2.416 3 K HA 0.248 5.280 4.320 1.186 0.000 0.283 3 K C 0.442 177.160 176.600 0.197 0.000 1.037 3 K CA -0.023 56.179 56.287 -0.142 0.000 0.995 3 K CB 1.150 33.201 32.500 -0.749 0.000 0.938 3 K HN 0.220 nan 8.250 nan 0.000 0.475 4 R N 1.474 122.251 120.500 0.462 0.000 2.720 4 R HA 0.082 5.133 4.340 1.186 0.000 0.272 4 R C 0.855 177.332 176.300 0.294 0.000 0.991 4 R CA -0.613 55.573 56.100 0.144 0.000 1.010 4 R CB 1.242 31.355 30.300 -0.312 0.000 1.141 4 R HN 0.709 nan 8.270 nan 0.000 0.494 5 E N 0.346 120.627 120.200 0.135 0.000 2.371 5 E HA -0.028 5.034 4.350 1.186 0.000 0.194 5 E C -0.507 176.132 176.600 0.065 0.000 1.012 5 E CA 0.363 56.865 56.400 0.170 0.000 0.860 5 E CB 0.452 30.230 29.700 0.129 0.000 0.811 5 E HN 0.539 nan 8.360 nan 0.000 0.502 6 S N -1.242 114.394 115.700 -0.106 0.000 2.556 6 S HA 0.521 5.703 4.470 1.186 0.000 0.271 6 S C -1.195 173.196 174.600 -0.347 0.000 1.135 6 S CA -0.940 57.208 58.200 -0.087 0.000 0.858 6 S CB 0.995 64.181 63.200 -0.022 0.000 1.114 6 S HN 0.119 nan 8.310 nan 0.000 0.468 7 Y N 0.615 120.969 120.300 0.090 0.000 2.477 7 Y HA 0.613 5.873 4.550 1.182 0.000 0.347 7 Y C 0.840 176.752 175.900 0.020 0.000 0.981 7 Y CA -0.621 57.527 58.100 0.080 0.000 1.033 7 Y CB 2.404 40.936 38.460 0.120 0.000 1.245 7 Y HN 0.987 nan 8.280 nan 0.000 0.455 8 T N -2.022 112.620 114.554 0.147 0.000 2.862 8 T HA 0.254 5.316 4.350 1.186 0.000 0.276 8 T C 1.150 175.885 174.700 0.059 0.000 0.974 8 T CA -0.743 61.403 62.100 0.076 0.000 0.966 8 T CB 1.329 70.229 68.868 0.053 0.000 1.072 8 T HN 0.549 nan 8.240 nan 0.000 0.538 9 K N 0.501 120.921 120.400 0.033 0.000 2.044 9 K HA -0.145 4.887 4.320 1.186 0.000 0.210 9 K C 2.069 178.679 176.600 0.017 0.000 1.049 9 K CA 1.714 58.011 56.287 0.017 0.000 0.927 9 K CB -0.641 31.869 32.500 0.016 0.000 0.713 9 K HN 0.631 nan 8.250 nan 0.000 0.443 10 E N 0.866 121.083 120.200 0.028 0.000 2.153 10 E HA -0.162 4.900 4.350 1.186 0.000 0.194 10 E C 1.636 178.259 176.600 0.039 0.000 0.988 10 E CA 1.142 57.559 56.400 0.028 0.000 0.811 10 E CB -0.315 29.404 29.700 0.030 0.000 0.746 10 E HN 0.449 nan 8.360 nan 0.000 0.466 11 D N 0.547 120.991 120.400 0.072 0.000 2.117 11 D HA -0.068 5.283 4.640 1.186 0.000 0.198 11 D C 2.178 178.494 176.300 0.027 0.000 0.982 11 D CA 0.541 54.609 54.000 0.113 0.000 0.828 11 D CB -0.157 40.825 40.800 0.303 0.000 0.967 11 D HN 0.186 nan 8.370 nan 0.000 0.464 12 L N 0.221 121.433 121.223 -0.019 0.000 2.141 12 L HA -0.062 4.989 4.340 1.186 0.000 0.209 12 L C 2.466 179.296 176.870 -0.066 0.000 1.094 12 L CA 0.488 55.264 54.840 -0.108 0.000 0.763 12 L CB -0.287 41.685 42.059 -0.145 0.000 0.908 12 L HN 0.032 nan 8.230 nan 0.000 0.437 13 L N -0.280 120.925 121.223 -0.030 0.000 2.109 13 L HA -0.115 4.937 4.340 1.186 0.000 0.207 13 L C 2.882 179.741 176.870 -0.019 0.000 1.086 13 L CA 0.929 55.757 54.840 -0.020 0.000 0.760 13 L CB -0.591 41.464 42.059 -0.008 0.000 0.910 13 L HN 0.217 nan 8.230 nan 0.000 0.437 14 A N -0.795 122.016 122.820 -0.015 0.000 1.898 14 A HA -0.225 4.806 4.320 1.186 0.000 0.216 14 A C 2.530 180.089 177.584 -0.042 0.000 1.181 14 A CA 1.878 53.905 52.037 -0.017 0.000 0.620 14 A CB -0.670 18.328 19.000 -0.003 0.000 0.819 14 A HN 0.358 nan 8.150 nan 0.000 0.442 15 S N -0.339 115.318 115.700 -0.070 0.000 2.365 15 S HA -0.119 5.062 4.470 1.186 0.000 0.225 15 S C 2.046 176.622 174.600 -0.040 0.000 1.039 15 S CA 2.015 60.155 58.200 -0.100 0.000 1.033 15 S CB -0.754 62.402 63.200 -0.074 0.000 0.887 15 S HN 0.725 nan 8.310 nan 0.000 0.447 16 G N 0.665 109.450 108.800 -0.025 0.000 2.448 16 G HA2 -0.131 4.541 3.960 1.186 0.000 0.219 16 G HA3 -0.131 4.541 3.960 1.186 0.000 0.219 16 G C 1.560 176.458 174.900 -0.003 0.000 1.127 16 G CA 0.252 45.349 45.100 -0.006 0.000 0.766 16 G HN 0.535 nan 8.290 nan 0.000 0.552 17 R N -0.238 120.256 120.500 -0.009 0.000 2.310 17 R HA 0.188 5.240 4.340 1.186 0.000 0.202 17 R C 1.796 178.097 176.300 0.001 0.000 0.933 17 R CA 0.483 56.581 56.100 -0.003 0.000 1.054 17 R CB 0.147 30.445 30.300 -0.004 0.000 0.985 17 R HN 0.373 nan 8.270 nan 0.000 0.489 18 G N 1.365 110.164 108.800 -0.002 0.000 2.159 18 G HA2 -0.310 4.362 3.960 1.186 0.000 0.256 18 G HA3 -0.310 4.362 3.960 1.186 0.000 0.256 18 G C 0.550 175.454 174.900 0.007 0.000 0.977 18 G CA 0.543 45.649 45.100 0.010 0.000 0.652 18 G HN 0.447 nan 8.290 nan 0.000 0.531 19 E N -0.882 119.313 120.200 -0.008 0.000 2.190 19 E HA 0.221 5.282 4.350 1.186 0.000 0.191 19 E C 2.416 179.011 176.600 -0.008 0.000 0.978 19 E CA 0.619 57.020 56.400 0.000 0.000 0.839 19 E CB 0.076 29.778 29.700 0.004 0.000 0.787 19 E HN 0.392 nan 8.360 nan 0.000 0.473 20 L N 0.154 121.331 121.223 -0.077 0.000 1.961 20 L HA -0.136 4.916 4.340 1.186 0.000 0.210 20 L C 1.456 178.295 176.870 -0.051 0.000 1.072 20 L CA 1.790 56.538 54.840 -0.154 0.000 0.749 20 L CB -0.200 41.607 42.059 -0.420 0.000 0.889 20 L HN 0.056 nan 8.230 nan 0.000 0.432 21 F N 0.196 120.144 119.950 -0.003 0.000 2.732 21 F HA 0.504 5.740 4.527 1.182 0.000 0.303 21 F C 1.326 177.111 175.800 -0.026 0.000 1.110 21 F CA -0.084 57.893 58.000 -0.039 0.000 1.355 21 F CB -1.047 37.899 39.000 -0.090 0.000 1.081 21 F HN 0.222 nan 8.300 nan 0.000 0.565 22 G N 0.391 109.271 108.800 0.135 0.000 2.756 22 G HA2 0.023 4.695 3.960 1.186 0.000 0.678 22 G HA3 0.023 4.695 3.960 1.186 0.000 0.678 22 G C 0.897 175.837 174.900 0.068 0.000 1.349 22 G CA -0.436 44.713 45.100 0.081 0.000 0.847 22 G HN 0.437 nan 8.290 nan 0.000 0.548 23 A N -0.351 122.496 122.820 0.044 0.000 2.076 23 A HA 0.035 5.067 4.320 1.186 0.000 0.220 23 A C 2.009 179.615 177.584 0.036 0.000 1.160 23 A CA 2.341 54.400 52.037 0.036 0.000 0.653 23 A CB -0.245 18.770 19.000 0.025 0.000 0.801 23 A HN 0.701 nan 8.150 nan 0.000 0.455 24 K N -0.822 119.599 120.400 0.035 0.000 2.358 24 K HA 0.211 5.243 4.320 1.186 0.000 0.200 24 K C 0.827 177.443 176.600 0.027 0.000 1.030 24 K CA 0.219 56.521 56.287 0.024 0.000 1.097 24 K CB 0.696 33.200 32.500 0.006 0.000 0.862 24 K HN 0.381 nan 8.250 nan 0.000 0.534 25 G N 2.368 111.206 108.800 0.063 0.000 2.521 25 G HA2 0.344 5.015 3.960 1.186 0.000 0.323 25 G HA3 0.344 5.015 3.960 1.186 0.000 0.323 25 G C -2.667 172.305 174.900 0.121 0.000 1.211 25 G CA -1.340 43.812 45.100 0.087 0.000 0.979 25 G HN -0.168 nan 8.290 nan 0.000 0.490 26 P HA 0.202 nan 4.420 nan 0.000 0.274 26 P C -0.941 176.464 177.300 0.175 0.000 1.246 26 P CA -0.090 63.096 63.100 0.144 0.000 0.795 26 P CB 1.112 32.895 31.700 0.137 0.000 1.006 27 Q N -0.095 119.783 119.800 0.130 0.000 2.387 27 Q HA 0.563 5.615 4.340 1.186 0.000 0.273 27 Q C -0.443 175.625 176.000 0.114 0.000 1.089 27 Q CA -0.956 54.907 55.803 0.100 0.000 0.824 27 Q CB 2.062 30.836 28.738 0.060 0.000 1.367 27 Q HN 0.341 nan 8.270 nan 0.000 0.443 28 L N 1.725 123.004 121.223 0.092 0.000 2.416 28 L HA 0.536 5.588 4.340 1.186 0.000 0.262 28 L C -2.111 174.780 176.870 0.035 0.000 1.093 28 L CA -1.941 52.939 54.840 0.067 0.000 0.801 28 L CB 0.788 42.847 42.059 0.000 0.000 1.191 28 L HN 0.396 nan 8.230 nan 0.000 0.459 29 P HA 0.236 nan 4.420 nan 0.000 0.274 29 P C -1.280 176.022 177.300 0.003 0.000 1.256 29 P CA -0.408 62.704 63.100 0.020 0.000 0.795 29 P CB 0.701 32.419 31.700 0.029 0.000 1.038 30 A N 0.958 123.774 122.820 -0.006 0.000 2.281 30 A HA 0.678 5.710 4.320 1.186 0.000 0.329 30 A C -2.441 175.129 177.584 -0.025 0.000 1.122 30 A CA -1.943 50.084 52.037 -0.017 0.000 0.850 30 A CB -0.651 18.335 19.000 -0.023 0.000 1.207 30 A HN 0.362 nan 8.150 nan 0.000 0.495 31 P HA 0.065 nan 4.420 nan 0.000 0.267 31 P C -0.202 177.028 177.300 -0.116 0.000 1.200 31 P CA 0.341 63.414 63.100 -0.044 0.000 0.772 31 P CB 0.249 31.927 31.700 -0.037 0.000 0.855 32 N N 1.195 119.759 118.700 -0.227 0.000 2.313 32 N HA 0.073 5.524 4.740 1.186 0.000 0.207 32 N C 0.847 176.344 175.510 -0.021 0.000 1.141 32 N CA -0.123 52.767 53.050 -0.267 0.000 0.830 32 N CB -0.112 37.788 38.487 -0.979 0.000 1.008 32 N HN 0.328 nan 8.380 nan 0.000 0.481 33 M N 0.444 120.045 119.600 0.000 0.000 2.509 33 M HA 0.128 5.320 4.480 1.186 0.000 0.250 33 M C 0.204 176.568 176.300 0.106 0.000 1.132 33 M CA 0.075 55.431 55.300 0.093 0.000 1.080 33 M CB -0.543 32.087 32.600 0.050 0.000 1.408 33 M HN 0.171 nan 8.290 nan 0.000 0.484 34 L N 1.730 122.998 121.223 0.075 0.000 2.477 34 L HA 0.013 5.065 4.340 1.186 0.000 0.272 34 L C 0.519 177.449 176.870 0.101 0.000 1.157 34 L CA 0.706 55.577 54.840 0.053 0.000 0.889 34 L CB 0.371 42.445 42.059 0.024 0.000 1.158 34 L HN 0.134 nan 8.230 nan 0.000 0.473 35 M N 5.746 125.382 119.600 0.059 0.000 2.576 35 M HA 0.282 5.474 4.480 1.186 0.000 0.322 35 M C -0.790 175.585 176.300 0.125 0.000 1.184 35 M CA 0.219 55.576 55.300 0.095 0.000 0.967 35 M CB -0.408 32.203 32.600 0.020 0.000 1.372 35 M HN 0.599 nan 8.290 nan 0.000 0.509 36 M N -1.127 118.520 119.600 0.078 0.000 2.550 36 M HA 0.316 5.507 4.480 1.186 0.000 0.292 36 M C 0.357 176.688 176.300 0.053 0.000 1.221 36 M CA -0.267 55.095 55.300 0.102 0.000 0.873 36 M CB 2.341 34.941 32.600 0.000 0.000 1.727 36 M HN -0.161 nan 8.290 nan 0.000 0.459 37 D N 0.651 121.084 120.400 0.054 0.000 2.422 37 D HA 0.193 5.544 4.640 1.186 0.000 0.218 37 D C -0.127 176.181 176.300 0.013 0.000 1.047 37 D CA 0.641 54.659 54.000 0.030 0.000 0.885 37 D CB 0.841 41.662 40.800 0.035 0.000 1.035 37 D HN 0.601 nan 8.370 nan 0.000 0.502 38 R N -1.007 119.501 120.500 0.013 0.000 2.692 38 R HA 0.539 5.591 4.340 1.186 0.000 0.269 38 R C -1.839 174.467 176.300 0.010 0.000 1.030 38 R CA -0.739 55.369 56.100 0.013 0.000 0.882 38 R CB 1.159 31.474 30.300 0.025 0.000 1.250 38 R HN -0.281 nan 8.270 nan 0.000 0.465 39 V N 2.973 122.906 119.914 0.032 0.000 2.334 39 V HA 0.154 4.986 4.120 1.186 0.000 0.281 39 V C 1.120 177.260 176.094 0.077 0.000 1.016 39 V CA -0.318 62.011 62.300 0.047 0.000 0.832 39 V CB 1.418 33.297 31.823 0.093 0.000 0.999 39 V HN 0.744 nan 8.190 nan 0.000 0.439 40 V N 2.269 122.213 119.914 0.050 0.000 2.878 40 V HA 0.343 5.174 4.120 1.186 0.000 0.250 40 V C 0.624 176.757 176.094 0.065 0.000 1.075 40 V CA 0.890 63.220 62.300 0.051 0.000 1.096 40 V CB -0.210 31.637 31.823 0.041 0.000 0.724 40 V HN 0.710 nan 8.190 nan 0.000 0.467 41 K N 0.317 120.760 120.400 0.072 0.000 2.565 41 K HA 0.646 5.677 4.320 1.186 0.000 0.251 41 K C -1.520 175.118 176.600 0.064 0.000 0.956 41 K CA -0.570 55.778 56.287 0.102 0.000 0.809 41 K CB 1.955 34.559 32.500 0.175 0.000 1.267 41 K HN 0.301 nan 8.250 nan 0.000 0.438 42 M N 3.411 123.039 119.600 0.047 0.000 2.263 42 M HA 0.321 5.513 4.480 1.186 0.000 0.295 42 M C -1.166 175.147 176.300 0.022 0.000 1.028 42 M CA -0.709 54.519 55.300 -0.121 0.000 0.921 42 M CB 2.418 34.706 32.600 -0.520 0.000 1.601 42 M HN 0.827 nan 8.290 nan 0.000 0.440 43 T N -1.927 112.719 114.554 0.154 0.000 2.933 43 T HA 0.377 5.438 4.350 1.186 0.000 0.305 43 T C 0.358 175.338 174.700 0.467 0.000 1.092 43 T CA -0.939 61.374 62.100 0.354 0.000 1.008 43 T CB 1.481 70.515 68.868 0.276 0.000 1.102 43 T HN 0.789 nan 8.240 nan 0.000 0.469 44 E N 1.068 121.586 120.200 0.531 0.000 2.511 44 E HA 0.131 5.193 4.350 1.186 0.000 0.196 44 E C 0.725 177.501 176.600 0.294 0.000 1.066 44 E CA 0.100 56.771 56.400 0.453 0.000 0.871 44 E CB -0.209 29.674 29.700 0.305 0.000 0.863 44 E HN 0.800 nan 8.360 nan 0.000 0.520 45 T N -2.932 111.771 114.554 0.248 0.000 2.676 45 T HA 0.627 5.689 4.350 1.186 0.000 0.269 45 T C 0.682 175.493 174.700 0.185 0.000 0.952 45 T CA -0.390 61.822 62.100 0.187 0.000 1.040 45 T CB 1.462 70.409 68.868 0.132 0.000 1.352 45 T HN 0.323 nan 8.240 nan 0.000 0.554 46 G N -1.096 107.784 108.800 0.133 0.000 2.855 46 G HA2 0.397 5.069 3.960 1.186 0.000 0.352 46 G HA3 0.397 5.069 3.960 1.186 0.000 0.352 46 G C 0.393 175.378 174.900 0.141 0.000 1.415 46 G CA 0.124 45.275 45.100 0.086 0.000 0.871 46 G HN 2.818 nan 8.290 nan 0.000 0.543 47 G N -1.403 107.429 108.800 0.054 0.000 2.707 47 G HA2 0.135 4.806 3.960 1.186 0.000 0.686 47 G HA3 0.135 4.806 3.960 1.186 0.000 0.686 47 G C 0.536 175.507 174.900 0.118 0.000 1.315 47 G CA 0.502 45.753 45.100 0.251 0.000 0.832 47 G HN 1.700 nan 8.290 nan 0.000 0.573 48 N N -0.602 118.102 118.700 0.008 0.000 2.258 48 N HA -0.052 5.400 4.740 1.186 0.000 0.187 48 N C 1.587 176.715 175.510 -0.637 0.000 1.012 48 N CA 1.914 54.621 53.050 -0.571 0.000 0.870 48 N CB -0.282 37.493 38.487 -1.186 0.000 0.977 48 N HN 0.474 nan 8.380 nan 0.000 0.434 49 F N -0.297 119.711 119.950 0.098 0.000 2.682 49 F HA 0.253 5.470 4.527 1.149 0.000 0.308 49 F C 0.785 176.643 175.800 0.096 0.000 1.093 49 F CA -0.616 57.434 58.000 0.084 0.000 1.244 49 F CB 0.143 39.200 39.000 0.095 0.000 1.052 49 F HN -0.153 nan 8.300 nan 0.000 0.573 50 D N 1.204 121.723 120.400 0.199 0.000 3.012 50 D HA -0.219 5.133 4.640 1.186 0.000 0.222 50 D C 0.672 177.093 176.300 0.202 0.000 1.167 50 D CA 0.838 54.936 54.000 0.164 0.000 0.854 50 D CB -0.696 40.173 40.800 0.115 0.000 1.107 50 D HN 0.387 nan 8.370 nan 0.000 0.421 51 K N -0.309 120.254 120.400 0.273 0.000 2.478 51 K HA 0.449 5.481 4.320 1.186 0.000 0.205 51 K C 0.624 177.388 176.600 0.273 0.000 1.033 51 K CA 0.412 56.850 56.287 0.252 0.000 1.091 51 K CB 1.537 34.185 32.500 0.246 0.000 0.844 51 K HN 0.252 nan 8.250 nan 0.000 0.507 52 G N 1.231 110.206 108.800 0.291 0.000 2.316 52 G HA2 0.017 4.688 3.960 1.186 0.000 0.468 52 G HA3 0.017 4.688 3.960 1.186 0.000 0.468 52 G C -2.360 172.732 174.900 0.321 0.000 1.523 52 G CA -1.015 44.237 45.100 0.254 0.000 0.972 52 G HN 0.066 nan 8.290 nan 0.000 0.667 53 Y N 0.198 120.534 120.300 0.061 0.000 2.521 53 Y HA 0.699 5.919 4.550 1.117 0.000 0.332 53 Y C -1.202 174.682 175.900 -0.027 0.000 1.121 53 Y CA -0.532 57.574 58.100 0.010 0.000 1.037 53 Y CB 2.210 40.675 38.460 0.008 0.000 1.330 53 Y HN 1.594 nan 8.280 nan 0.000 0.452 54 V N 5.338 124.787 119.914 -0.775 0.000 2.808 54 V HA 0.673 5.504 4.120 1.186 0.000 0.308 54 V C -1.901 173.719 176.094 -0.791 0.000 1.099 54 V CA -0.278 61.691 62.300 -0.553 0.000 0.920 54 V CB 1.902 33.627 31.823 -0.164 0.000 1.014 54 V HN 0.916 nan 8.190 nan 0.000 0.425 55 E N 4.627 124.566 120.200 -0.434 0.000 2.234 55 E HA 0.846 5.908 4.350 1.186 0.000 0.266 55 E C -0.805 175.755 176.600 -0.066 0.000 0.877 55 E CA -0.343 55.912 56.400 -0.241 0.000 0.758 55 E CB 2.071 31.739 29.700 -0.054 0.000 1.170 55 E HN 1.249 nan 8.360 nan 0.000 0.415 56 A N 3.956 126.778 122.820 0.002 0.000 2.532 56 A HA 0.749 5.781 4.320 1.186 0.000 0.290 56 A C -1.186 176.440 177.584 0.071 0.000 1.143 56 A CA -0.713 51.362 52.037 0.064 0.000 0.728 56 A CB 1.624 20.682 19.000 0.097 0.000 1.317 56 A HN 0.685 nan 8.150 nan 0.000 0.414 57 E N -0.732 119.503 120.200 0.058 0.000 2.383 57 E HA 0.551 5.613 4.350 1.186 0.000 0.275 57 E C -1.966 174.645 176.600 0.019 0.000 0.918 57 E CA -0.769 55.612 56.400 -0.032 0.000 0.764 57 E CB 2.655 32.332 29.700 -0.038 0.000 1.252 57 E HN 0.454 nan 8.360 nan 0.000 0.449 58 L N 1.698 122.894 121.223 -0.046 0.000 2.409 58 L HA 0.439 5.490 4.340 1.186 0.000 0.272 58 L C -1.567 175.301 176.870 -0.003 0.000 0.980 58 L CA -0.484 54.374 54.840 0.031 0.000 0.826 58 L CB 1.628 43.741 42.059 0.091 0.000 1.268 58 L HN 0.367 nan 8.230 nan 0.000 0.407 59 D N 5.699 126.114 120.400 0.025 0.000 2.264 59 D HA 0.360 5.712 4.640 1.186 0.000 0.250 59 D C -0.078 176.252 176.300 0.050 0.000 1.113 59 D CA 0.008 54.021 54.000 0.021 0.000 0.871 59 D CB 1.686 42.498 40.800 0.020 0.000 1.167 59 D HN 0.293 nan 8.370 nan 0.000 0.447 60 I N 2.181 122.785 120.570 0.057 0.000 2.428 60 I HA 0.267 5.148 4.170 1.186 0.000 0.296 60 I C 0.368 176.538 176.117 0.089 0.000 0.985 60 I CA -0.626 60.743 61.300 0.115 0.000 1.260 60 I CB 0.854 38.938 38.000 0.141 0.000 1.389 60 I HN 0.418 nan 8.210 nan 0.000 0.484 61 N N 5.136 123.910 118.700 0.124 0.000 2.331 61 N HA 0.470 5.922 4.740 1.186 0.000 0.280 61 N C -2.792 172.768 175.510 0.083 0.000 1.155 61 N CA -1.404 51.681 53.050 0.060 0.000 0.822 61 N CB 1.869 40.376 38.487 0.033 0.000 1.619 61 N HN 0.044 nan 8.380 nan 0.000 0.476 62 P HA -0.050 nan 4.420 nan 0.000 0.223 62 P C -0.256 177.052 177.300 0.013 0.000 1.144 62 P CA 0.993 64.015 63.100 -0.129 0.000 0.783 62 P CB 0.152 31.773 31.700 -0.132 0.000 0.771 63 D N -1.218 119.209 120.400 0.044 0.000 2.339 63 D HA 0.060 5.412 4.640 1.186 0.000 0.217 63 D C 0.708 177.016 176.300 0.014 0.000 1.050 63 D CA 0.118 54.142 54.000 0.040 0.000 0.856 63 D CB 0.014 40.826 40.800 0.019 0.000 0.922 63 D HN 0.227 nan 8.370 nan 0.000 0.518 64 L N 2.382 123.591 121.223 -0.024 0.000 2.540 64 L HA -0.069 4.983 4.340 1.186 0.000 0.276 64 L C 2.184 178.728 176.870 -0.544 0.000 1.212 64 L CA -0.489 54.109 54.840 -0.403 0.000 0.893 64 L CB 0.531 42.069 42.059 -0.867 0.000 1.138 64 L HN 0.263 nan 8.230 nan 0.000 0.491 65 W N 4.546 125.559 121.300 -0.478 0.000 2.304 65 W HA -0.314 5.058 4.660 1.185 0.000 0.315 65 W C 1.763 178.138 176.519 -0.240 0.000 1.233 65 W CA 1.456 58.634 57.345 -0.279 0.000 1.261 65 W CB -1.313 28.050 29.460 -0.161 0.000 1.150 65 W HN 0.642 nan 8.180 nan 0.000 0.494 66 F N -1.260 117.944 119.950 -1.244 0.000 2.333 66 F HA 0.034 5.275 4.527 1.190 0.000 0.300 66 F C 1.803 177.271 175.800 -0.554 0.000 1.083 66 F CA 0.209 57.487 58.000 -1.202 0.000 1.395 66 F CB -2.023 35.993 39.000 -1.640 0.000 1.056 66 F HN -0.277 nan 8.300 nan 0.000 0.529 67 F N 1.751 121.594 119.950 -0.179 0.000 2.259 67 F HA 0.178 5.416 4.527 1.186 0.000 0.298 67 F C 2.626 178.421 175.800 -0.008 0.000 1.088 67 F CA 0.781 58.767 58.000 -0.023 0.000 1.358 67 F CB -1.265 37.698 39.000 -0.063 0.000 1.040 67 F HN 0.125 nan 8.300 nan 0.000 0.505 68 G N -0.915 107.983 108.800 0.164 0.000 2.443 68 G HA2 -0.224 4.447 3.960 1.186 0.000 0.219 68 G HA3 -0.224 4.447 3.960 1.186 0.000 0.219 68 G C 1.431 176.408 174.900 0.127 0.000 1.131 68 G CA 1.163 46.342 45.100 0.132 0.000 0.775 68 G HN 0.551 nan 8.290 nan 0.000 0.547 69 C N -2.676 116.699 119.300 0.126 0.000 3.183 69 C HA 0.457 5.629 4.460 1.186 0.000 0.285 69 C C 0.609 175.655 174.990 0.094 0.000 1.313 69 C CA -0.715 58.380 59.018 0.128 0.000 1.711 69 C CB -0.816 27.022 27.740 0.163 0.000 2.135 69 C HN 0.362 nan 8.230 nan 0.000 0.651 70 H N 0.697 119.698 119.070 -0.115 0.000 2.607 70 H HA 0.537 5.806 4.556 1.187 0.000 0.248 70 H C -1.745 173.350 175.328 -0.389 0.000 1.355 70 H CA -0.206 55.555 56.048 -0.478 0.000 1.524 70 H CB -0.117 29.313 29.762 -0.553 0.000 1.563 70 H HN 0.366 nan 8.280 nan 0.000 0.509 71 F N 1.913 121.857 119.950 -0.011 0.000 2.598 71 F HA 0.408 5.647 4.527 1.186 0.000 0.327 71 F C 0.840 176.651 175.800 0.019 0.000 1.057 71 F CA -1.151 56.815 58.000 -0.057 0.000 0.957 71 F CB 1.342 40.254 39.000 -0.147 0.000 1.278 71 F HN 0.181 nan 8.300 nan 0.000 0.484 72 I N 2.132 122.836 120.570 0.223 0.000 2.671 72 I HA 0.164 5.046 4.170 1.186 0.000 0.285 72 I C 1.063 177.247 176.117 0.112 0.000 1.148 72 I CA 1.028 62.411 61.300 0.137 0.000 1.386 72 I CB -0.470 37.594 38.000 0.107 0.000 1.406 72 I HN 0.935 nan 8.210 nan 0.000 0.540 73 G N 4.842 113.696 108.800 0.090 0.000 2.176 73 G HA2 -0.275 4.397 3.960 1.186 0.000 0.253 73 G HA3 -0.275 4.397 3.960 1.186 0.000 0.253 73 G C 0.054 174.994 174.900 0.068 0.000 0.979 73 G CA 0.236 45.372 45.100 0.060 0.000 0.641 73 G HN 0.733 nan 8.290 nan 0.000 0.530 74 D N 0.200 120.673 120.400 0.122 0.000 3.118 74 D HA 0.325 5.677 4.640 1.186 0.000 0.259 74 D C -2.424 174.011 176.300 0.225 0.000 1.292 74 D CA -0.921 53.166 54.000 0.145 0.000 0.784 74 D CB 1.272 42.146 40.800 0.123 0.000 1.413 74 D HN 0.192 nan 8.370 nan 0.000 0.583 75 P HA 0.219 nan 4.420 nan 0.000 0.271 75 P C -0.623 176.851 177.300 0.290 0.000 1.220 75 P CA -0.299 62.937 63.100 0.226 0.000 0.768 75 P CB 1.750 33.498 31.700 0.079 0.000 0.848 76 V N 4.837 125.016 119.914 0.443 0.000 2.950 76 V HA 0.254 5.085 4.120 1.186 0.000 0.295 76 V C -0.583 175.667 176.094 0.261 0.000 1.297 76 V CA -1.015 61.516 62.300 0.385 0.000 0.962 76 V CB 2.170 34.151 31.823 0.263 0.000 1.081 76 V HN 0.575 nan 8.190 nan 0.000 0.432 77 M N 8.137 127.796 119.600 0.097 0.000 2.238 77 M HA 0.399 5.590 4.480 1.186 0.000 0.350 77 M C -2.334 173.643 176.300 -0.539 0.000 1.321 77 M CA -0.875 54.134 55.300 -0.484 0.000 1.097 77 M CB 1.151 33.453 32.600 -0.498 0.000 1.713 77 M HN 0.486 nan 8.290 nan 0.000 0.455 78 P HA 0.096 nan 4.420 nan 0.000 0.267 78 P C 0.359 177.309 177.300 -0.582 0.000 1.209 78 P CA 0.120 62.702 63.100 -0.863 0.000 0.763 78 P CB 0.755 31.847 31.700 -1.012 0.000 0.816 79 G N 2.500 110.930 108.800 -0.616 0.000 2.450 79 G HA2 -0.314 4.358 3.960 1.186 0.000 0.220 79 G HA3 -0.314 4.358 3.960 1.186 0.000 0.220 79 G C 1.566 176.185 174.900 -0.467 0.000 1.130 79 G CA 0.895 45.423 45.100 -0.953 0.000 0.760 79 G HN 0.668 nan 8.290 nan 0.000 0.557 80 C N -0.118 119.015 119.300 -0.279 0.000 2.422 80 C HA 0.162 5.334 4.460 1.186 0.000 0.279 80 C C 2.668 177.605 174.990 -0.089 0.000 1.305 80 C CA 0.458 59.426 59.018 -0.083 0.000 1.757 80 C CB -1.283 26.442 27.740 -0.026 0.000 1.962 80 C HN 0.312 nan 8.230 nan 0.000 0.499 81 L N 1.371 122.475 121.223 -0.199 0.000 2.109 81 L HA 0.112 5.163 4.340 1.186 0.000 0.207 81 L C 3.063 179.865 176.870 -0.113 0.000 1.086 81 L CA 1.457 56.195 54.840 -0.171 0.000 0.760 81 L CB -1.055 40.784 42.059 -0.366 0.000 0.910 81 L HN 0.550 nan 8.230 nan 0.000 0.437 82 G N 0.155 108.923 108.800 -0.055 0.000 2.408 82 G HA2 -0.251 4.420 3.960 1.186 0.000 0.217 82 G HA3 -0.251 4.420 3.960 1.186 0.000 0.217 82 G C 1.558 176.486 174.900 0.046 0.000 1.150 82 G CA 0.435 45.623 45.100 0.147 0.000 0.776 82 G HN 0.192 nan 8.290 nan 0.000 0.542 83 L N 1.028 122.238 121.223 -0.022 0.000 2.046 83 L HA 0.020 5.072 4.340 1.186 0.000 0.208 83 L C 2.143 178.778 176.870 -0.392 0.000 1.077 83 L CA 2.451 57.139 54.840 -0.253 0.000 0.747 83 L CB -0.686 41.206 42.059 -0.278 0.000 0.896 83 L HN 0.213 nan 8.230 nan 0.000 0.432 84 D N -0.720 119.605 120.400 -0.126 0.000 2.178 84 D HA -0.152 5.200 4.640 1.186 0.000 0.201 84 D C 2.148 178.432 176.300 -0.027 0.000 0.980 84 D CA 1.206 55.263 54.000 0.095 0.000 0.842 84 D CB 0.039 40.940 40.800 0.168 0.000 0.948 84 D HN 0.466 nan 8.370 nan 0.000 0.472 85 A N -0.029 122.662 122.820 -0.216 0.000 1.933 85 A HA -0.176 4.856 4.320 1.186 0.000 0.218 85 A C 2.261 179.582 177.584 -0.438 0.000 1.175 85 A CA 1.457 53.227 52.037 -0.444 0.000 0.628 85 A CB -0.545 17.848 19.000 -1.013 0.000 0.814 85 A HN 0.293 nan 8.150 nan 0.000 0.444 86 M N -2.007 117.356 119.600 -0.395 0.000 2.175 86 M HA -0.138 5.054 4.480 1.186 0.000 0.264 86 M C 2.125 178.341 176.300 -0.140 0.000 1.063 86 M CA 1.067 56.188 55.300 -0.299 0.000 1.119 86 M CB -0.376 32.038 32.600 -0.311 0.000 1.377 86 M HN 0.620 nan 8.290 nan 0.000 0.415 87 W N 1.429 122.685 121.300 -0.074 0.000 2.388 87 W HA -0.109 5.276 4.660 1.210 0.000 0.294 87 W C 2.331 178.850 176.519 -0.001 0.000 1.212 87 W CA 1.011 58.341 57.345 -0.025 0.000 1.271 87 W CB -1.062 28.397 29.460 -0.002 0.000 1.126 87 W HN 0.402 nan 8.180 nan 0.000 0.535 88 Q N 0.022 119.935 119.800 0.187 0.000 2.061 88 Q HA -0.198 4.854 4.340 1.186 0.000 0.204 88 Q C 2.335 178.418 176.000 0.138 0.000 0.984 88 Q CA 1.683 57.558 55.803 0.120 0.000 0.846 88 Q CB -0.728 28.019 28.738 0.015 0.000 0.902 88 Q HN 0.287 nan 8.270 nan 0.000 0.421 89 L N -0.215 121.045 121.223 0.062 0.000 2.056 89 L HA -0.172 4.880 4.340 1.186 0.000 0.207 89 L C 2.365 179.409 176.870 0.290 0.000 1.078 89 L CA 0.699 55.614 54.840 0.124 0.000 0.749 89 L CB -0.476 41.570 42.059 -0.020 0.000 0.901 89 L HN 0.098 nan 8.230 nan 0.000 0.433 90 V N 0.289 120.343 119.914 0.233 0.000 2.343 90 V HA -0.219 4.613 4.120 1.186 0.000 0.247 90 V C 2.607 178.952 176.094 0.418 0.000 1.051 90 V CA 2.040 64.559 62.300 0.365 0.000 1.036 90 V CB -1.257 30.676 31.823 0.184 0.000 0.654 90 V HN 0.579 nan 8.190 nan 0.000 0.451 91 G N -1.227 107.758 108.800 0.309 0.000 2.422 91 G HA2 -0.282 4.390 3.960 1.186 0.000 0.218 91 G HA3 -0.282 4.390 3.960 1.186 0.000 0.218 91 G C 1.533 176.611 174.900 0.296 0.000 1.140 91 G CA 0.760 46.013 45.100 0.255 0.000 0.775 91 G HN 0.480 nan 8.290 nan 0.000 0.545 92 F N 0.059 120.139 119.950 0.216 0.000 2.186 92 F HA 0.028 5.263 4.527 1.179 0.000 0.299 92 F C 2.258 178.234 175.800 0.293 0.000 1.090 92 F CA 0.936 59.092 58.000 0.260 0.000 1.307 92 F CB -0.230 38.855 39.000 0.143 0.000 1.019 92 F HN 0.201 nan 8.300 nan 0.000 0.489 93 Y N 0.531 120.932 120.300 0.169 0.000 2.163 93 Y HA -0.191 5.091 4.550 1.221 0.000 0.288 93 Y C 2.098 177.985 175.900 -0.021 0.000 1.136 93 Y CA 1.902 60.020 58.100 0.030 0.000 1.147 93 Y CB -0.505 37.990 38.460 0.059 0.000 0.987 93 Y HN 0.039 nan 8.280 nan 0.000 0.509 94 L N -0.733 120.558 121.223 0.112 0.000 2.079 94 L HA -0.210 4.842 4.340 1.186 0.000 0.210 94 L C 2.620 179.364 176.870 -0.210 0.000 1.081 94 L CA 1.377 56.197 54.840 -0.034 0.000 0.752 94 L CB -1.162 40.928 42.059 0.052 0.000 0.896 94 L HN 0.407 nan 8.230 nan 0.000 0.433 95 G N -1.179 107.469 108.800 -0.254 0.000 2.421 95 G HA2 -0.286 4.386 3.960 1.186 0.000 0.217 95 G HA3 -0.286 4.386 3.960 1.186 0.000 0.217 95 G C 1.274 175.488 174.900 -1.143 0.000 1.143 95 G CA 0.173 44.945 45.100 -0.547 0.000 0.784 95 G HN 0.477 nan 8.290 nan 0.000 0.541 96 W N 1.138 121.698 121.300 -1.232 0.000 2.363 96 W HA 0.085 5.466 4.660 1.202 0.000 0.296 96 W C 1.974 178.050 176.519 -0.738 0.000 1.212 96 W CA 0.786 57.484 57.345 -1.079 0.000 1.260 96 W CB -0.090 28.968 29.460 -0.669 0.000 1.131 96 W HN 0.081 nan 8.180 nan 0.000 0.530 97 L N 0.471 121.389 121.223 -0.508 0.000 2.465 97 L HA 0.115 5.167 4.340 1.186 0.000 0.224 97 L C 1.881 178.483 176.870 -0.447 0.000 1.145 97 L CA 1.114 55.646 54.840 -0.514 0.000 0.834 97 L CB -0.919 40.905 42.059 -0.390 0.000 0.944 97 L HN 0.352 nan 8.230 nan 0.000 0.451 98 G N -0.531 107.986 108.800 -0.470 0.000 2.148 98 G HA2 -0.180 4.491 3.960 1.186 0.000 0.203 98 G HA3 -0.180 4.491 3.960 1.186 0.000 0.203 98 G C 0.487 175.225 174.900 -0.270 0.000 0.993 98 G CA -0.338 44.540 45.100 -0.369 0.000 0.661 98 G HN 0.481 nan 8.290 nan 0.000 0.518 99 G N -0.120 108.523 108.800 -0.263 0.000 2.442 99 G HA2 0.519 5.191 3.960 1.186 0.000 0.249 99 G HA3 0.519 5.191 3.960 1.186 0.000 0.249 99 G C -0.050 174.758 174.900 -0.154 0.000 1.263 99 G CA 0.027 45.018 45.100 -0.182 0.000 0.846 99 G HN 0.480 nan 8.290 nan 0.000 0.555 100 E N -0.162 119.971 120.200 -0.113 0.000 2.212 100 E HA 0.667 5.729 4.350 1.186 0.000 0.270 100 E C 0.307 176.869 176.600 -0.063 0.000 0.956 100 E CA -0.154 56.201 56.400 -0.075 0.000 0.825 100 E CB 2.006 31.670 29.700 -0.059 0.000 1.167 100 E HN 0.995 nan 8.360 nan 0.000 0.400 101 G N 1.418 110.201 108.800 -0.028 0.000 2.406 101 G HA2 -0.076 4.596 3.960 1.186 0.000 0.680 101 G HA3 -0.076 4.596 3.960 1.186 0.000 0.680 101 G C -1.298 173.612 174.900 0.015 0.000 1.338 101 G CA -1.126 43.967 45.100 -0.012 0.000 0.941 101 G HN 0.322 nan 8.290 nan 0.000 0.633 102 K N -0.093 120.340 120.400 0.055 0.000 2.144 102 K HA 0.581 5.613 4.320 1.186 0.000 0.270 102 K C 0.853 177.501 176.600 0.080 0.000 1.005 102 K CA 0.077 56.408 56.287 0.073 0.000 0.932 102 K CB 1.596 34.147 32.500 0.084 0.000 1.021 102 K HN 0.841 nan 8.250 nan 0.000 0.462 103 G N 1.877 110.720 108.800 0.072 0.000 2.415 103 G HA2 0.307 4.979 3.960 1.186 0.000 0.269 103 G HA3 0.307 4.979 3.960 1.186 0.000 0.269 103 G C -0.489 174.444 174.900 0.055 0.000 1.209 103 G CA -0.517 44.619 45.100 0.060 0.000 0.835 103 G HN 0.332 nan 8.290 nan 0.000 0.534 104 R N 0.556 121.073 120.500 0.028 0.000 2.510 104 R HA 0.462 5.514 4.340 1.186 0.000 0.287 104 R C -0.248 175.975 176.300 -0.127 0.000 1.084 104 R CA -0.785 55.274 56.100 -0.067 0.000 0.934 104 R CB 1.613 31.741 30.300 -0.287 0.000 1.201 104 R HN 0.723 nan 8.270 nan 0.000 0.431 105 A N 3.646 126.321 122.820 -0.241 0.000 2.477 105 A HA 0.295 5.327 4.320 1.186 0.000 0.246 105 A C 1.050 178.423 177.584 -0.352 0.000 1.078 105 A CA -0.031 51.687 52.037 -0.531 0.000 0.770 105 A CB 0.256 18.518 19.000 -1.230 0.000 1.011 105 A HN 0.761 nan 8.150 nan 0.000 0.494 106 L N 1.943 123.024 121.223 -0.237 0.000 2.470 106 L HA 0.418 5.470 4.340 1.186 0.000 0.219 106 L C 1.210 178.063 176.870 -0.029 0.000 1.071 106 L CA 0.707 55.524 54.840 -0.038 0.000 0.850 106 L CB -0.057 42.032 42.059 0.049 0.000 1.040 106 L HN 0.939 nan 8.230 nan 0.000 0.475 107 G N -0.648 108.132 108.800 -0.034 0.000 2.327 107 G HA2 0.361 5.032 3.960 1.186 0.000 0.291 107 G HA3 0.361 5.032 3.960 1.186 0.000 0.291 107 G C -2.147 172.967 174.900 0.358 0.000 1.290 107 G CA 0.031 45.203 45.100 0.121 0.000 0.857 107 G HN -0.218 nan 8.290 nan 0.000 0.520 108 V N -0.663 119.435 119.914 0.306 0.000 3.147 108 V HA 0.812 5.643 4.120 1.186 0.000 0.299 108 V C 0.804 176.967 176.094 0.115 0.000 1.302 108 V CA 0.839 63.284 62.300 0.243 0.000 1.015 108 V CB 1.715 33.683 31.823 0.243 0.000 1.086 108 V HN 2.045 nan 8.190 nan 0.000 0.437 109 G N 2.162 110.996 108.800 0.056 0.000 3.086 109 G HA2 0.271 4.943 3.960 1.186 0.000 0.159 109 G HA3 0.271 4.943 3.960 1.186 0.000 0.159 109 G C 0.036 174.931 174.900 -0.008 0.000 1.654 109 G CA 0.064 45.178 45.100 0.023 0.000 1.078 109 G HN 0.931 nan 8.290 nan 0.000 0.558 110 E N -0.850 119.333 120.200 -0.029 0.000 2.384 110 E HA 0.362 5.423 4.350 1.186 0.000 0.266 110 E C -1.016 175.517 176.600 -0.113 0.000 1.012 110 E CA -0.245 56.117 56.400 -0.063 0.000 0.901 110 E CB 0.801 30.470 29.700 -0.052 0.000 0.967 110 E HN 0.014 nan 8.360 nan 0.000 0.435 111 V N 5.321 125.121 119.914 -0.189 0.000 2.531 111 V HA 0.351 5.182 4.120 1.186 0.000 0.301 111 V C -0.691 175.140 176.094 -0.439 0.000 1.034 111 V CA -0.750 61.351 62.300 -0.332 0.000 0.865 111 V CB 1.868 33.424 31.823 -0.446 0.000 0.995 111 V HN 0.650 nan 8.190 nan 0.000 0.424 112 K N 4.760 124.918 120.400 -0.403 0.000 2.426 112 K HA 0.626 5.658 4.320 1.186 0.000 0.254 112 K C -1.710 174.725 176.600 -0.275 0.000 0.936 112 K CA -0.513 55.580 56.287 -0.323 0.000 0.801 112 K CB 2.188 34.618 32.500 -0.117 0.000 1.139 112 K HN 0.392 nan 8.250 nan 0.000 0.424 113 F N 1.718 121.623 119.950 -0.075 0.000 2.361 113 F HA 0.179 5.414 4.527 1.179 0.000 0.364 113 F C 1.275 177.093 175.800 0.030 0.000 1.117 113 F CA -1.028 56.923 58.000 -0.082 0.000 1.071 113 F CB 1.458 40.317 39.000 -0.235 0.000 1.188 113 F HN 0.540 nan 8.300 nan 0.000 0.464 114 T N -0.828 113.897 114.554 0.285 0.000 3.174 114 T HA 0.645 5.707 4.350 1.186 0.000 0.269 114 T C 0.450 175.249 174.700 0.165 0.000 1.017 114 T CA -0.022 62.184 62.100 0.177 0.000 0.899 114 T CB -0.200 68.740 68.868 0.120 0.000 1.077 114 T HN 0.747 nan 8.240 nan 0.000 0.552 115 G N 0.816 109.746 108.800 0.217 0.000 2.430 115 G HA2 0.559 5.231 3.960 1.186 0.000 0.300 115 G HA3 0.559 5.231 3.960 1.186 0.000 0.300 115 G C -2.226 172.790 174.900 0.193 0.000 1.330 115 G CA -1.025 44.168 45.100 0.156 0.000 0.813 115 G HN 0.542 nan 8.290 nan 0.000 0.487 116 Q N -1.346 118.529 119.800 0.125 0.000 2.484 116 Q HA 0.761 5.813 4.340 1.186 0.000 0.285 116 Q C -1.598 174.444 176.000 0.071 0.000 1.097 116 Q CA -1.087 54.788 55.803 0.120 0.000 0.802 116 Q CB 2.721 31.522 28.738 0.105 0.000 1.444 116 Q HN 0.428 nan 8.270 nan 0.000 0.429 117 V N 2.573 122.533 119.914 0.077 0.000 2.328 117 V HA 0.343 5.175 4.120 1.186 0.000 0.278 117 V C -0.199 176.011 176.094 0.195 0.000 1.021 117 V CA -0.503 61.845 62.300 0.080 0.000 0.838 117 V CB 0.725 32.569 31.823 0.035 0.000 0.999 117 V HN 0.609 nan 8.190 nan 0.000 0.447 118 L N 7.092 128.387 121.223 0.119 0.000 2.387 118 L HA 0.472 5.524 4.340 1.186 0.000 0.266 118 L C -1.080 175.727 176.870 -0.105 0.000 1.059 118 L CA -1.762 53.104 54.840 0.044 0.000 0.801 118 L CB 1.627 43.678 42.059 -0.014 0.000 1.223 118 L HN 0.364 nan 8.230 nan 0.000 0.456 119 P HA -0.084 nan 4.420 nan 0.000 0.239 119 P C 0.921 178.038 177.300 -0.304 0.000 1.184 119 P CA 0.865 63.483 63.100 -0.802 0.000 0.760 119 P CB -0.107 30.901 31.700 -1.153 0.000 0.884 120 T N -4.052 110.397 114.554 -0.175 0.000 3.081 120 T HA 0.410 5.472 4.350 1.186 0.000 0.250 120 T C 1.040 175.709 174.700 -0.052 0.000 1.100 120 T CA -0.186 61.855 62.100 -0.098 0.000 1.038 120 T CB -0.250 68.572 68.868 -0.076 0.000 0.962 120 T HN 0.043 nan 8.240 nan 0.000 0.516 121 A N 1.567 124.370 122.820 -0.029 0.000 2.346 121 A HA 0.526 5.558 4.320 1.186 0.000 0.252 121 A C 1.093 178.676 177.584 -0.001 0.000 1.089 121 A CA -0.415 51.618 52.037 -0.007 0.000 0.797 121 A CB 0.556 19.565 19.000 0.014 0.000 1.047 121 A HN 0.434 nan 8.150 nan 0.000 0.494 122 K N -0.560 119.834 120.400 -0.010 0.000 2.367 122 K HA 0.205 5.237 4.320 1.186 0.000 0.198 122 K C 0.310 176.904 176.600 -0.011 0.000 1.132 122 K CA 0.614 56.896 56.287 -0.008 0.000 0.941 122 K CB 0.446 32.937 32.500 -0.016 0.000 1.052 122 K HN 0.589 nan 8.250 nan 0.000 0.507 123 K N 0.932 121.312 120.400 -0.034 0.000 2.542 123 K HA 0.332 5.364 4.320 1.186 0.000 0.259 123 K C -1.803 174.725 176.600 -0.120 0.000 0.932 123 K CA -0.551 55.699 56.287 -0.062 0.000 0.820 123 K CB 2.453 34.917 32.500 -0.059 0.000 1.345 123 K HN -0.218 nan 8.250 nan 0.000 0.432 124 V N 2.609 122.412 119.914 -0.186 0.000 2.459 124 V HA 0.432 5.264 4.120 1.186 0.000 0.295 124 V C -0.552 175.255 176.094 -0.478 0.000 1.029 124 V CA -0.450 61.639 62.300 -0.351 0.000 0.874 124 V CB 1.873 33.438 31.823 -0.431 0.000 0.985 124 V HN 0.838 nan 8.190 nan 0.000 0.438 125 T N 4.842 119.119 114.554 -0.461 0.000 2.823 125 T HA 0.637 5.699 4.350 1.186 0.000 0.279 125 T C -1.182 173.242 174.700 -0.460 0.000 0.998 125 T CA -0.210 61.660 62.100 -0.383 0.000 0.994 125 T CB 0.840 69.603 68.868 -0.175 0.000 0.960 125 T HN 0.402 nan 8.240 nan 0.000 0.448 126 Y N 2.018 122.261 120.300 -0.094 0.000 2.352 126 Y HA 0.575 5.820 4.550 1.159 0.000 0.339 126 Y C 0.728 176.539 175.900 -0.149 0.000 0.992 126 Y CA -1.170 56.862 58.100 -0.114 0.000 1.100 126 Y CB 1.295 39.685 38.460 -0.117 0.000 1.192 126 Y HN 0.317 nan 8.280 nan 0.000 0.458 127 R N 4.172 124.668 120.500 -0.006 0.000 2.476 127 R HA 0.610 5.662 4.340 1.186 0.000 0.305 127 R C -1.525 174.619 176.300 -0.260 0.000 0.965 127 R CA -0.771 55.223 56.100 -0.177 0.000 0.867 127 R CB 1.954 32.255 30.300 0.002 0.000 1.176 127 R HN 0.481 nan 8.270 nan 0.000 0.447 128 I N 3.787 124.063 120.570 -0.489 0.000 2.362 128 I HA 0.280 5.162 4.170 1.186 0.000 0.289 128 I C -0.014 175.852 176.117 -0.419 0.000 0.994 128 I CA -0.635 60.428 61.300 -0.395 0.000 1.158 128 I CB 1.423 39.206 38.000 -0.362 0.000 1.315 128 I HN 0.520 nan 8.210 nan 0.000 0.451 129 H N 6.410 125.461 119.070 -0.031 0.000 2.623 129 H HA 0.334 4.920 4.556 0.050 0.000 0.299 129 H C -0.704 174.709 175.328 0.143 0.000 1.052 129 H CA -0.461 55.691 56.048 0.174 0.000 1.231 129 H CB 0.946 30.833 29.762 0.209 0.000 1.389 129 H HN 0.293 nan 8.280 nan 0.000 0.469 130 F N 2.361 122.435 119.950 0.206 0.000 2.495 130 F HA 0.073 5.336 4.527 1.227 0.000 0.365 130 F C 1.727 177.630 175.800 0.171 0.000 1.090 130 F CA 0.181 58.244 58.000 0.106 0.000 1.235 130 F CB 1.182 40.156 39.000 -0.043 0.000 1.119 130 F HN 0.392 nan 8.300 nan 0.000 0.562 131 K N 2.195 122.644 120.400 0.082 0.000 2.240 131 K HA 0.256 5.288 4.320 1.186 0.000 0.202 131 K C 0.292 176.878 176.600 -0.025 0.000 1.053 131 K CA 0.314 56.468 56.287 -0.221 0.000 0.973 131 K CB 0.503 32.691 32.500 -0.521 0.000 0.924 131 K HN 0.502 nan 8.250 nan 0.000 0.477 132 R N 0.530 121.068 120.500 0.063 0.000 2.651 132 R HA 0.494 5.546 4.340 1.186 0.000 0.278 132 R C -1.230 175.165 176.300 0.157 0.000 1.010 132 R CA -0.453 55.697 56.100 0.084 0.000 0.896 132 R CB 2.120 32.433 30.300 0.023 0.000 1.211 132 R HN -0.012 nan 8.270 nan 0.000 0.456 133 I N 2.528 123.173 120.570 0.125 0.000 2.533 133 I HA 0.353 5.235 4.170 1.186 0.000 0.290 133 I C -0.612 175.538 176.117 0.055 0.000 1.056 133 I CA -1.032 60.337 61.300 0.117 0.000 1.057 133 I CB 2.502 40.569 38.000 0.110 0.000 1.240 133 I HN 0.266 nan 8.210 nan 0.000 0.423 134 V N 5.277 125.211 119.914 0.033 0.000 2.266 134 V HA 0.235 5.066 4.120 1.186 0.000 0.266 134 V C 0.431 176.511 176.094 -0.022 0.000 1.036 134 V CA -0.465 61.837 62.300 0.002 0.000 0.828 134 V CB 0.794 32.615 31.823 -0.004 0.000 1.081 134 V HN 0.689 nan 8.190 nan 0.000 0.449 135 N N 3.775 122.457 118.700 -0.030 0.000 2.575 135 N HA 0.124 5.576 4.740 1.186 0.000 0.275 135 N C 0.848 176.323 175.510 -0.059 0.000 1.202 135 N CA -0.173 52.843 53.050 -0.057 0.000 0.945 135 N CB 0.448 38.893 38.487 -0.071 0.000 1.247 135 N HN 0.772 nan 8.380 nan 0.000 0.510 136 R N -0.581 119.890 120.500 -0.049 0.000 2.568 136 R HA 0.368 5.420 4.340 1.186 0.000 0.206 136 R C 0.208 176.477 176.300 -0.053 0.000 1.178 136 R CA -0.528 55.546 56.100 -0.044 0.000 1.040 136 R CB 0.175 30.456 30.300 -0.031 0.000 1.562 136 R HN -0.224 nan 8.270 nan 0.000 0.512 137 R N 0.303 120.778 120.500 -0.042 0.000 3.701 137 R HA 0.264 5.316 4.340 1.186 0.000 0.210 137 R C -1.323 174.950 176.300 -0.046 0.000 1.598 137 R CA -0.085 55.990 56.100 -0.042 0.000 1.427 137 R CB -1.070 29.214 30.300 -0.027 0.000 1.339 137 R HN 0.505 nan 8.270 nan 0.000 0.720 138 L N 2.553 123.732 121.223 -0.073 0.000 4.815 138 L HA 0.168 5.220 4.340 1.186 0.000 0.229 138 L C -1.826 174.971 176.870 -0.120 0.000 1.113 138 L CA 0.095 54.877 54.840 -0.098 0.000 1.359 138 L CB -0.148 41.879 42.059 -0.053 0.000 1.779 138 L HN 0.271 nan 8.230 nan 0.000 0.674 139 I N 4.667 125.132 120.570 -0.174 0.000 2.352 139 I HA 0.605 5.486 4.170 1.186 0.000 0.290 139 I C 0.402 176.416 176.117 -0.170 0.000 1.036 139 I CA 0.282 61.492 61.300 -0.149 0.000 1.336 139 I CB 1.195 39.107 38.000 -0.147 0.000 1.407 139 I HN 0.597 nan 8.210 nan 0.000 0.497 140 M N 4.848 124.400 119.600 -0.079 0.000 2.484 140 M HA 0.672 5.864 4.480 1.186 0.000 0.289 140 M C -1.036 175.300 176.300 0.059 0.000 1.206 140 M CA -0.389 54.888 55.300 -0.039 0.000 0.892 140 M CB 2.501 35.081 32.600 -0.033 0.000 1.712 140 M HN 0.650 nan 8.290 nan 0.000 0.462 141 G N 3.180 112.053 108.800 0.122 0.000 2.617 141 G HA2 0.643 5.314 3.960 1.186 0.000 0.306 141 G HA3 0.643 5.314 3.960 1.186 0.000 0.306 141 G C -2.428 172.576 174.900 0.173 0.000 1.360 141 G CA -0.426 44.829 45.100 0.259 0.000 0.983 141 G HN 0.578 nan 8.290 nan 0.000 0.496 142 L N 1.818 123.130 121.223 0.148 0.000 2.362 142 L HA 0.933 5.984 4.340 1.186 0.000 0.275 142 L C -0.051 176.760 176.870 -0.098 0.000 0.998 142 L CA -0.503 54.351 54.840 0.024 0.000 0.820 142 L CB 1.520 43.585 42.059 0.010 0.000 1.270 142 L HN 1.003 nan 8.230 nan 0.000 0.415 143 A N 3.014 125.724 122.820 -0.184 0.000 2.610 143 A HA 0.731 5.762 4.320 1.186 0.000 0.291 143 A C -1.807 175.703 177.584 -0.123 0.000 1.086 143 A CA -0.722 51.146 52.037 -0.282 0.000 0.677 143 A CB 1.143 19.672 19.000 -0.785 0.000 1.278 143 A HN 0.563 nan 8.150 nan 0.000 0.414 144 D N -0.373 120.034 120.400 0.011 0.000 2.228 144 D HA 0.675 6.026 4.640 1.186 0.000 0.247 144 D C 0.099 176.443 176.300 0.072 0.000 0.995 144 D CA 0.424 54.475 54.000 0.085 0.000 0.903 144 D CB 1.974 42.912 40.800 0.231 0.000 1.205 144 D HN 0.897 nan 8.370 nan 0.000 0.459 145 G N 0.245 109.071 108.800 0.043 0.000 2.619 145 G HA2 0.638 5.310 3.960 1.186 0.000 0.296 145 G HA3 0.638 5.310 3.960 1.186 0.000 0.296 145 G C -1.100 173.851 174.900 0.085 0.000 1.334 145 G CA -0.635 44.485 45.100 0.033 0.000 0.934 145 G HN 0.320 nan 8.290 nan 0.000 0.476 146 E N -0.577 119.683 120.200 0.100 0.000 2.314 146 E HA 0.562 5.623 4.350 1.186 0.000 0.272 146 E C -1.274 175.370 176.600 0.075 0.000 0.884 146 E CA -0.806 55.656 56.400 0.103 0.000 0.753 146 E CB 3.274 33.048 29.700 0.124 0.000 1.213 146 E HN 0.261 nan 8.360 nan 0.000 0.432 147 V N 3.251 123.183 119.914 0.030 0.000 2.487 147 V HA 0.421 5.253 4.120 1.186 0.000 0.298 147 V C -1.022 174.941 176.094 -0.217 0.000 1.028 147 V CA -0.717 61.508 62.300 -0.125 0.000 0.860 147 V CB 1.132 32.800 31.823 -0.258 0.000 0.991 147 V HN 0.457 nan 8.190 nan 0.000 0.427 148 L N 4.952 126.033 121.223 -0.237 0.000 2.362 148 L HA 0.705 5.757 4.340 1.186 0.000 0.271 148 L C -0.368 176.361 176.870 -0.234 0.000 1.002 148 L CA -0.597 54.130 54.840 -0.188 0.000 0.818 148 L CB 2.027 44.020 42.059 -0.111 0.000 1.298 148 L HN 0.447 nan 8.230 nan 0.000 0.420 149 V N 2.571 122.376 119.914 -0.181 0.000 2.378 149 V HA 0.411 5.242 4.120 1.186 0.000 0.288 149 V C -0.658 175.378 176.094 -0.096 0.000 1.016 149 V CA -0.335 61.872 62.300 -0.155 0.000 0.840 149 V CB 1.022 32.762 31.823 -0.138 0.000 0.994 149 V HN 0.854 nan 8.190 nan 0.000 0.431 150 D N 5.151 125.499 120.400 -0.086 0.000 2.708 150 D HA -0.199 5.153 4.640 1.186 0.000 0.236 150 D C 1.189 177.459 176.300 -0.050 0.000 1.146 150 D CA 1.661 55.626 54.000 -0.058 0.000 0.662 150 D CB -1.200 39.575 40.800 -0.042 0.000 1.059 150 D HN 1.617 nan 8.370 nan 0.000 0.428 151 G N -0.106 108.658 108.800 -0.059 0.000 2.199 151 G HA2 -0.384 4.288 3.960 1.186 0.000 0.254 151 G HA3 -0.384 4.288 3.960 1.186 0.000 0.254 151 G C 0.360 175.237 174.900 -0.038 0.000 0.982 151 G CA 0.413 45.487 45.100 -0.043 0.000 0.632 151 G HN 0.613 nan 8.290 nan 0.000 0.529 152 R N 0.371 120.843 120.500 -0.046 0.000 2.229 152 R HA 0.568 5.619 4.340 1.186 0.000 0.328 152 R C 0.109 176.383 176.300 -0.044 0.000 1.009 152 R CA -0.883 55.196 56.100 -0.034 0.000 0.864 152 R CB 0.466 30.750 30.300 -0.027 0.000 1.085 152 R HN 0.280 nan 8.270 nan 0.000 0.453 153 L N 7.383 128.593 121.223 -0.022 0.000 2.477 153 L HA 0.118 5.169 4.340 1.186 0.000 0.272 153 L C 0.582 177.457 176.870 0.009 0.000 1.157 153 L CA 0.715 55.548 54.840 -0.012 0.000 0.889 153 L CB 0.605 42.672 42.059 0.013 0.000 1.158 153 L HN 0.821 nan 8.230 nan 0.000 0.473 154 I N 1.681 122.248 120.570 -0.004 0.000 4.433 154 I HA 0.295 5.177 4.170 1.186 0.000 0.322 154 I C -0.629 175.714 176.117 0.377 0.000 1.284 154 I CA -0.334 61.025 61.300 0.098 0.000 1.269 154 I CB 0.269 38.270 38.000 0.002 0.000 1.219 154 I HN 0.296 nan 8.210 nan 0.000 0.436 155 Y N 2.666 123.028 120.300 0.103 0.000 2.462 155 Y HA 0.704 5.959 4.550 1.175 0.000 0.346 155 Y C 0.054 175.994 175.900 0.067 0.000 0.976 155 Y CA -2.219 55.976 58.100 0.158 0.000 1.044 155 Y CB 1.556 40.166 38.460 0.250 0.000 1.230 155 Y HN 0.070 nan 8.280 nan 0.000 0.455 156 T N -0.765 113.893 114.554 0.173 0.000 2.906 156 T HA 0.965 6.027 4.350 1.186 0.000 0.295 156 T C -0.972 173.724 174.700 -0.006 0.000 1.061 156 T CA -0.967 61.179 62.100 0.075 0.000 1.000 156 T CB 2.202 71.095 68.868 0.042 0.000 1.103 156 T HN 0.932 nan 8.240 nan 0.000 0.486 157 A N 1.683 124.492 122.820 -0.018 0.000 2.429 157 A HA 0.715 5.747 4.320 1.186 0.000 0.289 157 A C -0.278 177.280 177.584 -0.042 0.000 1.043 157 A CA -0.830 51.161 52.037 -0.077 0.000 0.722 157 A CB 1.381 20.299 19.000 -0.137 0.000 1.243 157 A HN 0.818 nan 8.150 nan 0.000 0.415 158 S N 1.808 117.488 115.700 -0.034 0.000 2.541 158 S HA 0.536 5.718 4.470 1.186 0.000 0.283 158 S C -0.452 174.143 174.600 -0.008 0.000 1.196 158 S CA -0.353 57.843 58.200 -0.007 0.000 1.062 158 S CB 0.706 63.905 63.200 -0.001 0.000 1.009 158 S HN 0.738 nan 8.310 nan 0.000 0.502 159 D N 0.971 121.366 120.400 -0.009 0.000 2.699 159 D HA -0.144 5.207 4.640 1.186 0.000 0.239 159 D C -0.601 175.726 176.300 0.044 0.000 1.136 159 D CA 0.428 54.428 54.000 -0.001 0.000 0.668 159 D CB -1.304 39.499 40.800 0.005 0.000 1.060 159 D HN 0.432 nan 8.370 nan 0.000 0.429 160 L N 0.028 121.267 121.223 0.027 0.000 2.499 160 L HA 0.076 5.128 4.340 1.186 0.000 0.273 160 L C 1.067 178.037 176.870 0.165 0.000 1.195 160 L CA 0.859 55.775 54.840 0.125 0.000 0.882 160 L CB 0.473 42.518 42.059 -0.025 0.000 1.133 160 L HN -0.015 nan 8.230 nan 0.000 0.483 161 K N 2.963 123.530 120.400 0.279 0.000 2.426 161 K HA 0.698 5.730 4.320 1.186 0.000 0.254 161 K C -1.660 175.014 176.600 0.124 0.000 0.936 161 K CA -0.581 55.800 56.287 0.156 0.000 0.801 161 K CB 1.935 34.501 32.500 0.109 0.000 1.139 161 K HN 0.330 nan 8.250 nan 0.000 0.424 162 V N 2.087 122.059 119.914 0.096 0.000 2.841 162 V HA 0.679 5.511 4.120 1.186 0.000 0.310 162 V C -0.068 176.018 176.094 -0.013 0.000 1.090 162 V CA -0.781 61.545 62.300 0.042 0.000 0.930 162 V CB 2.044 33.939 31.823 0.119 0.000 1.014 162 V HN 0.934 nan 8.190 nan 0.000 0.425 163 G N 2.758 111.499 108.800 -0.098 0.000 2.519 163 G HA2 0.758 5.430 3.960 1.186 0.000 0.307 163 G HA3 0.758 5.430 3.960 1.186 0.000 0.307 163 G C -1.496 173.114 174.900 -0.484 0.000 1.266 163 G CA -0.734 44.168 45.100 -0.330 0.000 0.970 163 G HN 0.575 nan 8.290 nan 0.000 0.481 164 L N 0.526 121.391 121.223 -0.596 0.000 2.307 164 L HA 0.543 5.595 4.340 1.186 0.000 0.284 164 L C -1.104 175.336 176.870 -0.716 0.000 1.023 164 L CA -0.631 53.949 54.840 -0.433 0.000 0.810 164 L CB 1.647 43.573 42.059 -0.222 0.000 1.231 164 L HN 0.356 nan 8.230 nan 0.000 0.423 165 F N 1.490 121.384 119.950 -0.094 0.000 2.460 165 F HA 0.297 5.536 4.527 1.186 0.000 0.341 165 F C 0.981 176.755 175.800 -0.044 0.000 1.130 165 F CA -0.530 57.420 58.000 -0.082 0.000 0.962 165 F CB 1.773 40.699 39.000 -0.124 0.000 1.171 165 F HN 0.440 nan 8.300 nan 0.000 0.436 166 Q N 0.908 120.764 119.800 0.093 0.000 2.124 166 Q HA -0.170 4.882 4.340 1.186 0.000 0.202 166 Q C -0.062 175.988 176.000 0.083 0.000 0.977 166 Q CA 1.541 57.380 55.803 0.061 0.000 0.850 166 Q CB 0.089 28.846 28.738 0.032 0.000 0.901 166 Q HN 0.628 nan 8.270 nan 0.000 0.429 167 D N -1.860 118.609 120.400 0.116 0.000 2.462 167 D HA 0.106 5.457 4.640 1.186 0.000 0.245 167 D C 0.004 176.364 176.300 0.101 0.000 1.122 167 D CA -0.222 53.832 54.000 0.089 0.000 0.864 167 D CB 1.170 42.012 40.800 0.069 0.000 1.098 167 D HN 0.055 nan 8.370 nan 0.000 0.541 168 T N -0.184 114.414 114.554 0.074 0.000 3.148 168 T HA -0.055 5.007 4.350 1.186 0.000 0.253 168 T C 1.668 176.381 174.700 0.021 0.000 1.134 168 T CA 0.577 62.698 62.100 0.036 0.000 1.051 168 T CB -0.179 68.716 68.868 0.045 0.000 0.959 168 T HN 0.295 nan 8.240 nan 0.000 0.525 169 S N 1.165 116.879 115.700 0.024 0.000 2.527 169 S HA 0.340 5.521 4.470 1.186 0.000 0.222 169 S C 2.030 176.632 174.600 0.004 0.000 0.985 169 S CA 0.139 58.346 58.200 0.011 0.000 0.921 169 S CB -0.382 62.824 63.200 0.010 0.000 0.772 169 S HN 0.584 nan 8.310 nan 0.000 0.529 170 A N 0.146 122.974 122.820 0.013 0.000 2.259 170 A HA 0.482 5.514 4.320 1.186 0.000 0.208 170 A C 0.293 177.883 177.584 0.010 0.000 1.201 170 A CA -0.196 51.850 52.037 0.015 0.000 0.824 170 A CB -0.465 18.564 19.000 0.049 0.000 0.838 170 A HN 0.534 nan 8.150 nan 0.000 0.485 171 F N 0.000 119.799 119.950 -0.251 0.000 2.286 171 F HA 0.000 5.239 4.527 1.187 0.000 0.279 171 F CA 0.000 57.796 58.000 -0.339 0.000 1.383 171 F CB 0.000 38.661 39.000 -0.565 0.000 1.145 171 F HN 0.000 nan 8.300 nan 0.000 0.574