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 3c8o_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHYVTPDLCD AYPELVQVVE PMFSNFGGRD SFGGEIVTIK CFEDNSLVKE DATA SEQUENCE QVDKDGKGKV LVVDGGGSLR RALLGDMLAE KAAKNGWEGI VVYGCIRDVD DATA SEQUENCE VIAQTDLGVQ ALASHPLKTD KRGIGDLNVA VTFGGVTFRP GEFVYADNNG DATA SEQUENCE IIVSPQALKM P 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.243 176.300 -0.094 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.537 32.600 -0.104 0.000 1.302 2 H N 2.460 121.397 119.070 -0.222 0.000 2.481 2 H HA 0.761 5.318 4.556 0.000 0.000 0.339 2 H C -2.049 173.064 175.328 -0.359 0.000 1.131 2 H CA -0.161 55.804 56.048 -0.138 0.000 1.301 2 H CB 1.015 30.757 29.762 -0.034 0.000 1.476 2 H HN 0.513 nan 8.280 nan 0.000 0.529 3 Y N 1.774 122.050 120.300 -0.040 0.000 2.462 3 Y HA 0.448 4.998 4.550 0.000 0.000 0.346 3 Y C -0.898 174.990 175.900 -0.019 0.000 0.976 3 Y CA -1.293 56.741 58.100 -0.110 0.000 1.044 3 Y CB 2.379 40.842 38.460 0.006 0.000 1.230 3 Y HN 0.514 nan 8.280 nan 0.000 0.455 4 V N 2.464 122.435 119.914 0.095 0.000 2.334 4 V HA 0.132 4.252 4.120 0.001 0.000 0.281 4 V C 0.536 176.669 176.094 0.065 0.000 1.016 4 V CA -0.312 62.044 62.300 0.093 0.000 0.832 4 V CB 1.186 33.056 31.823 0.077 0.000 0.999 4 V HN 1.037 nan 8.190 nan 0.000 0.439 5 T N 6.012 120.604 114.554 0.063 0.000 2.904 5 T HA -0.006 4.345 4.350 0.001 0.000 0.267 5 T C -0.522 174.194 174.700 0.026 0.000 1.059 5 T CA 1.545 63.667 62.100 0.036 0.000 1.137 5 T CB -0.268 68.622 68.868 0.037 0.000 0.879 5 T HN 0.562 nan 8.240 nan 0.000 0.467 6 P HA -0.019 nan 4.420 nan 0.000 0.217 6 P C 0.943 178.249 177.300 0.010 0.000 1.150 6 P CA 0.970 64.082 63.100 0.020 0.000 0.832 6 P CB -0.024 31.690 31.700 0.023 0.000 0.787 7 D N -0.880 119.526 120.400 0.010 0.000 2.144 7 D HA -0.090 4.551 4.640 0.001 0.000 0.199 7 D C 1.970 178.264 176.300 -0.009 0.000 0.984 7 D CA 0.983 54.980 54.000 -0.006 0.000 0.834 7 D CB -0.644 40.155 40.800 -0.003 0.000 0.955 7 D HN 0.175 nan 8.370 nan 0.000 0.465 8 L N -0.049 121.182 121.223 0.013 0.000 2.109 8 L HA -0.119 4.221 4.340 0.001 0.000 0.207 8 L C 2.529 179.455 176.870 0.093 0.000 1.086 8 L CA 0.573 55.452 54.840 0.065 0.000 0.760 8 L CB -0.293 41.733 42.059 -0.055 0.000 0.910 8 L HN 0.116 nan 8.230 nan 0.000 0.437 9 C N -0.010 119.312 119.300 0.036 0.000 2.429 9 C HA -0.152 4.308 4.460 0.001 0.000 0.277 9 C C 2.401 177.395 174.990 0.005 0.000 1.262 9 C CA 0.609 59.646 59.018 0.030 0.000 1.733 9 C CB -0.744 27.007 27.740 0.018 0.000 2.010 9 C HN 0.542 nan 8.230 nan 0.000 0.483 10 D N 0.876 121.263 120.400 -0.022 0.000 2.144 10 D HA -0.045 4.595 4.640 0.001 0.000 0.200 10 D C 2.229 178.460 176.300 -0.114 0.000 0.978 10 D CA 1.632 55.600 54.000 -0.053 0.000 0.833 10 D CB -0.402 40.368 40.800 -0.050 0.000 0.961 10 D HN 0.516 nan 8.370 nan 0.000 0.470 11 A N -0.531 122.176 122.820 -0.189 0.000 1.975 11 A HA -0.047 4.274 4.320 0.001 0.000 0.215 11 A C 0.414 177.633 177.584 -0.609 0.000 1.170 11 A CA 0.607 52.370 52.037 -0.456 0.000 0.656 11 A CB -0.232 18.372 19.000 -0.660 0.000 0.821 11 A HN 0.254 nan 8.150 nan 0.000 0.449 12 Y N -0.623 119.642 120.300 -0.058 0.000 2.495 12 Y HA 0.278 4.828 4.550 0.001 0.000 0.362 12 Y C -1.796 174.078 175.900 -0.043 0.000 0.956 12 Y CA -1.983 56.084 58.100 -0.055 0.000 1.127 12 Y CB 0.719 39.136 38.460 -0.072 0.000 1.173 12 Y HN 0.236 nan 8.280 nan 0.000 0.639 13 P HA -0.150 nan 4.420 nan 0.000 0.221 13 P C 0.686 178.005 177.300 0.032 0.000 1.150 13 P CA 1.399 64.516 63.100 0.030 0.000 0.800 13 P CB 0.549 32.249 31.700 0.000 0.000 0.787 14 E N -1.040 119.184 120.200 0.041 0.000 2.489 14 E HA 0.110 4.460 4.350 0.001 0.000 0.193 14 E C 1.717 178.336 176.600 0.031 0.000 1.057 14 E CA 0.087 56.504 56.400 0.029 0.000 0.866 14 E CB -0.106 29.608 29.700 0.025 0.000 0.916 14 E HN 0.276 nan 8.360 nan 0.000 0.500 15 L N -0.033 121.220 121.223 0.050 0.000 2.609 15 L HA 0.133 4.473 4.340 0.001 0.000 0.230 15 L C 0.653 177.526 176.870 0.005 0.000 1.064 15 L CA -0.118 54.736 54.840 0.023 0.000 0.873 15 L CB 0.776 42.843 42.059 0.012 0.000 1.139 15 L HN -0.038 nan 8.230 nan 0.000 0.490 16 V N -1.302 118.624 119.914 0.021 0.000 2.607 16 V HA 0.395 4.516 4.120 0.001 0.000 0.289 16 V C -0.502 175.583 176.094 -0.015 0.000 1.053 16 V CA -0.460 61.844 62.300 0.007 0.000 0.996 16 V CB 1.352 33.191 31.823 0.026 0.000 0.995 16 V HN 0.249 nan 8.190 nan 0.000 0.476 17 Q N 2.741 122.517 119.800 -0.040 0.000 2.356 17 Q HA 0.674 5.014 4.340 0.001 0.000 0.270 17 Q C -1.603 174.363 176.000 -0.058 0.000 1.058 17 Q CA -0.738 55.029 55.803 -0.060 0.000 0.802 17 Q CB 2.383 31.058 28.738 -0.105 0.000 1.303 17 Q HN 0.827 nan 8.270 nan 0.000 0.444 18 V N 3.906 123.801 119.914 -0.031 0.000 2.407 18 V HA 0.272 4.392 4.120 0.001 0.000 0.278 18 V C 0.067 176.163 176.094 0.005 0.000 1.037 18 V CA -0.759 61.540 62.300 -0.003 0.000 0.900 18 V CB 1.337 33.173 31.823 0.021 0.000 0.983 18 V HN 0.667 nan 8.190 nan 0.000 0.459 19 V N 4.361 124.296 119.914 0.036 0.000 2.763 19 V HA 0.015 4.135 4.120 0.001 0.000 0.306 19 V C 0.880 177.071 176.094 0.163 0.000 1.059 19 V CA -0.168 62.200 62.300 0.113 0.000 1.138 19 V CB 0.297 32.256 31.823 0.226 0.000 0.940 19 V HN 0.902 nan 8.190 nan 0.000 0.489 20 E N 5.289 125.596 120.200 0.178 0.000 2.529 20 E HA 0.025 4.376 4.350 0.001 0.000 0.259 20 E C -2.206 174.519 176.600 0.208 0.000 0.966 20 E CA -1.101 55.396 56.400 0.161 0.000 0.937 20 E CB 0.275 30.061 29.700 0.144 0.000 0.923 20 E HN 0.493 nan 8.360 nan 0.000 0.468 21 P HA -0.062 nan 4.420 nan 0.000 0.266 21 P C -0.083 177.286 177.300 0.114 0.000 1.419 21 P CA 0.683 63.872 63.100 0.148 0.000 1.112 21 P CB -0.147 31.612 31.700 0.099 0.000 1.438 22 M N -0.929 118.744 119.600 0.121 0.000 2.151 22 M HA 0.336 4.816 4.480 0.001 0.000 0.382 22 M C -0.695 175.523 176.300 -0.138 0.000 0.861 22 M CA 0.020 55.292 55.300 -0.047 0.000 1.088 22 M CB 0.503 33.018 32.600 -0.143 0.000 2.060 22 M HN -0.203 nan 8.290 nan 0.000 0.695 23 F N 1.875 121.921 119.950 0.161 0.000 2.378 23 F HA 0.676 5.203 4.527 0.001 0.000 0.325 23 F C 0.370 176.246 175.800 0.126 0.000 1.097 23 F CA -0.387 57.719 58.000 0.178 0.000 1.079 23 F CB 1.663 40.790 39.000 0.212 0.000 1.240 23 F HN -0.026 nan 8.300 nan 0.000 0.519 24 S N 0.907 116.806 115.700 0.333 0.000 2.542 24 S HA 0.343 4.813 4.470 0.001 0.000 0.293 24 S C -0.963 173.641 174.600 0.006 0.000 1.089 24 S CA -0.951 57.280 58.200 0.050 0.000 0.961 24 S CB 1.432 64.514 63.200 -0.197 0.000 1.062 24 S HN 0.423 nan 8.310 nan 0.000 0.483 25 N N 0.851 119.489 118.700 -0.103 0.000 2.458 25 N HA 0.393 5.133 4.740 0.001 0.000 0.270 25 N C -0.562 174.796 175.510 -0.253 0.000 1.102 25 N CA 0.024 53.065 53.050 -0.015 0.000 0.967 25 N CB 0.285 38.805 38.487 0.055 0.000 1.078 25 N HN 0.548 nan 8.380 nan 0.000 0.471 26 F N -0.670 119.343 119.950 0.104 0.000 2.789 26 F HA 0.340 4.867 4.527 0.001 0.000 0.320 26 F C 1.649 177.475 175.800 0.042 0.000 1.079 26 F CA -0.420 57.617 58.000 0.062 0.000 1.205 26 F CB 0.225 39.252 39.000 0.046 0.000 1.046 26 F HN 0.399 nan 8.300 nan 0.000 0.586 27 G N -0.353 108.569 108.800 0.204 0.000 2.528 27 G HA2 0.389 4.350 3.960 0.001 0.000 0.289 27 G HA3 0.389 4.350 3.960 0.001 0.000 0.289 27 G C 1.120 176.075 174.900 0.093 0.000 1.192 27 G CA -0.006 45.160 45.100 0.110 0.000 0.921 27 G HN 0.221 nan 8.290 nan 0.000 0.512 28 G N -0.858 107.982 108.800 0.066 0.000 2.484 28 G HA2 -0.053 3.908 3.960 0.001 0.000 0.218 28 G HA3 -0.053 3.908 3.960 0.001 0.000 0.218 28 G C 0.944 175.892 174.900 0.079 0.000 1.130 28 G CA -0.019 45.120 45.100 0.064 0.000 0.784 28 G HN 0.459 nan 8.290 nan 0.000 0.543 29 R N 0.615 121.172 120.500 0.096 0.000 2.207 29 R HA 0.229 4.569 4.340 0.001 0.000 0.334 29 R C -0.062 176.370 176.300 0.220 0.000 1.013 29 R CA -0.544 55.645 56.100 0.148 0.000 0.858 29 R CB 1.194 31.590 30.300 0.161 0.000 1.094 29 R HN -0.004 nan 8.270 nan 0.000 0.457 30 D N 0.523 121.043 120.400 0.200 0.000 2.178 30 D HA -0.083 4.557 4.640 0.001 0.000 0.202 30 D C 0.552 177.021 176.300 0.282 0.000 0.974 30 D CA 1.310 55.435 54.000 0.208 0.000 0.841 30 D CB 0.348 41.230 40.800 0.136 0.000 0.953 30 D HN 0.475 nan 8.370 nan 0.000 0.478 31 S N -0.547 115.347 115.700 0.323 0.000 2.542 31 S HA 0.717 5.187 4.470 0.001 0.000 0.293 31 S C -0.609 174.294 174.600 0.505 0.000 1.089 31 S CA -0.964 57.428 58.200 0.320 0.000 0.961 31 S CB 1.812 65.178 63.200 0.277 0.000 1.062 31 S HN 0.142 nan 8.310 nan 0.000 0.483 32 F N -1.641 118.494 119.950 0.309 0.000 2.741 32 F HA 0.933 5.461 4.527 0.001 0.000 0.311 32 F C -0.371 175.566 175.800 0.228 0.000 1.149 32 F CA -0.457 57.737 58.000 0.323 0.000 0.930 32 F CB 1.045 40.165 39.000 0.199 0.000 1.312 32 F HN 1.049 nan 8.300 nan 0.000 0.450 33 G N -0.545 108.431 108.800 0.292 0.000 2.579 33 G HA2 0.753 4.713 3.960 0.001 0.000 0.292 33 G HA3 0.753 4.713 3.960 0.001 0.000 0.292 33 G C -1.063 173.792 174.900 -0.076 0.000 1.484 33 G CA -0.159 44.799 45.100 -0.238 0.000 0.813 33 G HN 2.036 nan 8.290 nan 0.000 0.515 34 G N -0.999 107.626 108.800 -0.292 0.000 2.333 34 G HA2 0.457 4.417 3.960 0.001 0.000 0.288 34 G HA3 0.457 4.417 3.960 0.001 0.000 0.288 34 G C -1.222 173.621 174.900 -0.095 0.000 1.286 34 G CA -0.280 44.819 45.100 -0.002 0.000 0.865 34 G HN 0.775 nan 8.290 nan 0.000 0.506 35 E N -0.188 119.894 120.200 -0.198 0.000 2.360 35 E HA 0.349 4.699 4.350 0.001 0.000 0.269 35 E C 0.125 176.523 176.600 -0.337 0.000 1.022 35 E CA -0.390 55.611 56.400 -0.664 0.000 0.887 35 E CB 0.460 29.816 29.700 -0.573 0.000 0.990 35 E HN 0.322 nan 8.360 nan 0.000 0.426 36 I N 4.800 125.159 120.570 -0.351 0.000 2.471 36 I HA 0.048 4.219 4.170 0.001 0.000 0.286 36 I C 0.042 176.124 176.117 -0.057 0.000 1.079 36 I CA -0.124 61.102 61.300 -0.123 0.000 1.398 36 I CB 1.016 38.974 38.000 -0.071 0.000 1.403 36 I HN 0.278 nan 8.210 nan 0.000 0.530 37 V N 6.103 126.049 119.914 0.053 0.000 2.540 37 V HA 0.653 4.773 4.120 0.001 0.000 0.302 37 V C -0.074 176.066 176.094 0.077 0.000 1.035 37 V CA -0.102 62.251 62.300 0.087 0.000 0.873 37 V CB 2.093 34.026 31.823 0.183 0.000 0.992 37 V HN 0.849 nan 8.190 nan 0.000 0.428 38 T N 4.689 119.276 114.554 0.055 0.000 2.918 38 T HA 0.795 5.145 4.350 0.001 0.000 0.286 38 T C -0.544 174.177 174.700 0.036 0.000 1.026 38 T CA -0.657 61.470 62.100 0.046 0.000 1.031 38 T CB 1.597 70.504 68.868 0.065 0.000 1.046 38 T HN 0.674 nan 8.240 nan 0.000 0.479 39 I N 1.372 121.957 120.570 0.025 0.000 2.498 39 I HA 0.446 4.616 4.170 0.001 0.000 0.290 39 I C -0.213 175.932 176.117 0.047 0.000 1.032 39 I CA -0.893 60.419 61.300 0.019 0.000 1.073 39 I CB 2.340 40.327 38.000 -0.021 0.000 1.251 39 I HN 0.589 nan 8.210 nan 0.000 0.426 40 K N 6.460 126.894 120.400 0.056 0.000 2.293 40 K HA 0.694 5.014 4.320 0.001 0.000 0.267 40 K C -1.045 175.594 176.600 0.066 0.000 1.010 40 K CA -0.370 55.965 56.287 0.079 0.000 0.875 40 K CB 1.234 33.786 32.500 0.087 0.000 1.106 40 K HN 0.876 nan 8.250 nan 0.000 0.450 41 C N 1.407 120.755 119.300 0.080 0.000 3.332 41 C HA 0.764 5.224 4.460 0.001 0.000 0.329 41 C C -1.613 173.481 174.990 0.173 0.000 1.434 41 C CA -1.218 57.849 59.018 0.082 0.000 1.314 41 C CB 0.877 28.628 27.740 0.018 0.000 1.664 41 C HN 0.828 nan 8.230 nan 0.000 0.457 42 F N 1.472 121.397 119.950 -0.040 0.000 2.689 42 F HA 0.490 5.017 4.527 0.001 0.000 0.332 42 F C 0.372 176.132 175.800 -0.068 0.000 1.209 42 F CA -0.122 57.843 58.000 -0.057 0.000 1.028 42 F CB 1.054 40.028 39.000 -0.042 0.000 1.291 42 F HN 1.005 nan 8.300 nan 0.000 0.500 43 E N 2.740 122.561 120.200 -0.633 0.000 2.328 43 E HA -0.261 4.089 4.350 0.001 0.000 0.233 43 E C -1.009 175.452 176.600 -0.231 0.000 1.219 43 E CA 1.175 57.268 56.400 -0.512 0.000 0.717 43 E CB -0.782 28.523 29.700 -0.659 0.000 1.210 43 E HN 0.495 nan 8.360 nan 0.000 0.381 44 D N 0.376 120.680 120.400 -0.160 0.000 2.452 44 D HA 0.054 4.695 4.640 0.001 0.000 0.226 44 D C -0.357 175.891 176.300 -0.086 0.000 1.366 44 D CA -0.591 53.354 54.000 -0.092 0.000 0.986 44 D CB 0.441 41.217 40.800 -0.040 0.000 1.420 44 D HN 0.081 nan 8.370 nan 0.000 0.583 45 N N 1.955 120.599 118.700 -0.094 0.000 2.279 45 N HA 0.010 4.750 4.740 0.001 0.000 0.226 45 N C 0.529 175.994 175.510 -0.075 0.000 1.126 45 N CA -0.304 52.690 53.050 -0.094 0.000 0.846 45 N CB 0.395 38.814 38.487 -0.114 0.000 1.050 45 N HN 0.069 nan 8.380 nan 0.000 0.502 46 S N 0.888 116.554 115.700 -0.056 0.000 2.372 46 S HA -0.116 4.354 4.470 0.001 0.000 0.227 46 S C 1.590 176.164 174.600 -0.043 0.000 1.044 46 S CA 1.117 59.291 58.200 -0.043 0.000 1.050 46 S CB -0.141 63.042 63.200 -0.029 0.000 0.901 46 S HN 0.265 nan 8.310 nan 0.000 0.447 47 L N 0.920 122.118 121.223 -0.041 0.000 2.217 47 L HA 0.017 4.357 4.340 0.001 0.000 0.211 47 L C 2.193 179.021 176.870 -0.069 0.000 1.107 47 L CA 0.823 55.640 54.840 -0.039 0.000 0.783 47 L CB -0.676 41.368 42.059 -0.025 0.000 0.919 47 L HN 0.146 nan 8.230 nan 0.000 0.442 48 V N -0.362 119.495 119.914 -0.096 0.000 2.295 48 V HA -0.331 3.790 4.120 0.001 0.000 0.246 48 V C 2.563 178.571 176.094 -0.143 0.000 1.049 48 V CA 1.887 64.099 62.300 -0.147 0.000 1.024 48 V CB -0.630 31.101 31.823 -0.153 0.000 0.648 48 V HN 0.473 nan 8.190 nan 0.000 0.447 49 K N 0.095 120.435 120.400 -0.101 0.000 2.063 49 K HA -0.247 4.073 4.320 0.001 0.000 0.208 49 K C 2.134 178.701 176.600 -0.056 0.000 1.048 49 K CA 2.035 58.275 56.287 -0.078 0.000 0.928 49 K CB -0.131 32.334 32.500 -0.058 0.000 0.713 49 K HN 0.597 nan 8.250 nan 0.000 0.442 50 E N -0.160 120.015 120.200 -0.041 0.000 2.072 50 E HA -0.175 4.176 4.350 0.001 0.000 0.191 50 E C 2.270 178.878 176.600 0.013 0.000 0.985 50 E CA 0.838 57.233 56.400 -0.010 0.000 0.801 50 E CB 0.086 29.785 29.700 -0.002 0.000 0.750 50 E HN 0.311 nan 8.360 nan 0.000 0.452 51 Q N 0.202 119.991 119.800 -0.019 0.000 2.123 51 Q HA -0.090 4.250 4.340 0.001 0.000 0.199 51 Q C 2.515 178.540 176.000 0.042 0.000 0.966 51 Q CA 1.196 57.019 55.803 0.033 0.000 0.845 51 Q CB -0.225 28.476 28.738 -0.062 0.000 0.907 51 Q HN 0.357 nan 8.270 nan 0.000 0.439 52 V N -1.406 118.407 119.914 -0.169 0.000 2.913 52 V HA -0.107 4.013 4.120 0.001 0.000 0.260 52 V C 1.108 177.265 176.094 0.105 0.000 1.098 52 V CA 1.666 63.848 62.300 -0.197 0.000 1.121 52 V CB -0.330 31.325 31.823 -0.280 0.000 0.714 52 V HN -0.020 nan 8.190 nan 0.000 0.487 53 D N 0.081 120.540 120.400 0.099 0.000 2.347 53 D HA 0.087 4.727 4.640 0.001 0.000 0.213 53 D C 0.891 177.282 176.300 0.150 0.000 0.985 53 D CA 0.565 54.628 54.000 0.105 0.000 0.879 53 D CB 0.111 40.942 40.800 0.053 0.000 0.919 53 D HN 0.503 nan 8.370 nan 0.000 0.526 54 K N 0.991 121.537 120.400 0.244 0.000 2.090 54 K HA 0.143 4.463 4.320 0.001 0.000 0.249 54 K C -0.073 176.625 176.600 0.163 0.000 0.995 54 K CA -0.713 55.692 56.287 0.196 0.000 0.914 54 K CB 0.897 33.521 32.500 0.207 0.000 1.057 54 K HN -0.146 nan 8.250 nan 0.000 0.462 55 D N 0.387 120.777 120.400 -0.017 0.000 2.434 55 D HA 0.072 4.712 4.640 0.001 0.000 0.252 55 D C 0.547 176.537 176.300 -0.517 0.000 1.185 55 D CA 0.424 54.321 54.000 -0.172 0.000 0.886 55 D CB 0.499 41.222 40.800 -0.129 0.000 1.148 55 D HN 0.648 nan 8.370 nan 0.000 0.483 56 G N 3.181 111.432 108.800 -0.916 0.000 3.519 56 G HA2 -0.011 3.949 3.960 0.001 0.000 0.269 56 G HA3 -0.011 3.949 3.960 0.001 0.000 0.269 56 G C 0.568 174.962 174.900 -0.844 0.000 1.028 56 G CA -0.410 43.601 45.100 -1.815 0.000 0.809 56 G HN 0.415 nan 8.290 nan 0.000 0.521 57 K N 1.067 121.204 120.400 -0.438 0.000 2.491 57 K HA 0.354 4.674 4.320 0.001 0.000 0.279 57 K C 1.477 177.977 176.600 -0.168 0.000 1.026 57 K CA 1.172 57.334 56.287 -0.208 0.000 1.070 57 K CB 0.001 32.426 32.500 -0.124 0.000 0.887 57 K HN 0.428 nan 8.250 nan 0.000 0.481 58 G N 3.032 111.794 108.800 -0.064 0.000 2.168 58 G HA2 -0.314 3.646 3.960 0.001 0.000 0.263 58 G HA3 -0.314 3.646 3.960 0.001 0.000 0.263 58 G C -0.387 174.499 174.900 -0.025 0.000 0.977 58 G CA 0.709 45.815 45.100 0.010 0.000 0.659 58 G HN 0.562 nan 8.290 nan 0.000 0.533 59 K N -0.672 119.657 120.400 -0.118 0.000 2.328 59 K HA 0.713 5.033 4.320 0.001 0.000 0.246 59 K C -0.640 176.043 176.600 0.138 0.000 0.955 59 K CA -0.939 55.280 56.287 -0.114 0.000 0.817 59 K CB 3.058 35.330 32.500 -0.381 0.000 1.208 59 K HN 0.031 nan 8.250 nan 0.000 0.432 60 V N 2.839 122.884 119.914 0.218 0.000 2.487 60 V HA 0.241 4.362 4.120 0.001 0.000 0.298 60 V C -0.878 175.413 176.094 0.330 0.000 1.028 60 V CA -0.959 61.536 62.300 0.325 0.000 0.860 60 V CB 1.558 33.520 31.823 0.231 0.000 0.991 60 V HN 0.540 nan 8.190 nan 0.000 0.427 61 L N 6.777 128.140 121.223 0.235 0.000 2.325 61 L HA 0.433 4.774 4.340 0.001 0.000 0.284 61 L C -0.196 176.640 176.870 -0.056 0.000 1.089 61 L CA 0.471 55.291 54.840 -0.035 0.000 0.836 61 L CB 1.089 42.824 42.059 -0.540 0.000 1.184 61 L HN 0.478 nan 8.230 nan 0.000 0.444 62 V N 6.547 126.442 119.914 -0.032 0.000 2.333 62 V HA 0.309 4.429 4.120 0.001 0.000 0.274 62 V C -0.126 175.938 176.094 -0.051 0.000 1.028 62 V CA -0.646 61.606 62.300 -0.081 0.000 0.851 62 V CB 1.306 33.033 31.823 -0.161 0.000 1.000 62 V HN 0.456 nan 8.190 nan 0.000 0.456 63 V N 4.053 123.924 119.914 -0.072 0.000 2.311 63 V HA 0.284 4.404 4.120 0.001 0.000 0.275 63 V C 0.122 176.170 176.094 -0.077 0.000 1.022 63 V CA -0.519 61.741 62.300 -0.066 0.000 0.830 63 V CB 1.502 33.260 31.823 -0.108 0.000 1.012 63 V HN 0.842 nan 8.190 nan 0.000 0.452 64 D N 4.533 124.948 120.400 0.026 0.000 2.402 64 D HA 0.216 4.857 4.640 0.001 0.000 0.235 64 D C 1.010 177.353 176.300 0.072 0.000 1.226 64 D CA 0.008 54.044 54.000 0.060 0.000 0.918 64 D CB 1.373 42.328 40.800 0.258 0.000 1.043 64 D HN 0.630 nan 8.370 nan 0.000 0.506 65 G N 1.870 110.674 108.800 0.005 0.000 3.523 65 G HA2 0.353 4.313 3.960 0.001 0.000 0.270 65 G HA3 0.353 4.313 3.960 0.001 0.000 0.270 65 G C 1.133 176.084 174.900 0.086 0.000 1.134 65 G CA -0.015 45.076 45.100 -0.015 0.000 0.825 65 G HN 0.764 nan 8.290 nan 0.000 0.534 66 G N -0.610 108.309 108.800 0.198 0.000 2.175 66 G HA2 0.098 4.058 3.960 0.001 0.000 0.265 66 G HA3 0.098 4.058 3.960 0.001 0.000 0.265 66 G C 1.305 176.136 174.900 -0.116 0.000 0.979 66 G CA 0.997 46.242 45.100 0.242 0.000 0.663 66 G HN 1.892 nan 8.290 nan 0.000 0.533 67 G N -1.267 107.062 108.800 -0.786 0.000 2.153 67 G HA2 -0.001 3.960 3.960 0.001 0.000 0.252 67 G HA3 -0.001 3.960 3.960 0.001 0.000 0.252 67 G C 0.599 175.242 174.900 -0.428 0.000 0.994 67 G CA 1.357 45.803 45.100 -1.090 0.000 0.698 67 G HN 2.191 nan 8.290 nan 0.000 0.521 68 S N -0.485 115.064 115.700 -0.252 0.000 2.544 68 S HA 0.340 4.810 4.470 0.001 0.000 0.290 68 S C 1.327 175.766 174.600 -0.268 0.000 1.276 68 S CA -0.006 58.060 58.200 -0.222 0.000 1.075 68 S CB 0.136 63.035 63.200 -0.502 0.000 0.849 68 S HN 0.535 nan 8.310 nan 0.000 0.494 69 L N 5.341 126.444 121.223 -0.199 0.000 2.984 69 L HA 0.342 4.682 4.340 0.001 0.000 0.246 69 L C 1.497 178.216 176.870 -0.251 0.000 1.268 69 L CA -0.087 54.654 54.840 -0.165 0.000 1.054 69 L CB -0.185 41.834 42.059 -0.067 0.000 1.393 69 L HN 0.645 nan 8.230 nan 0.000 0.532 70 R N -0.619 119.602 120.500 -0.466 0.000 2.394 70 R HA 0.257 4.597 4.340 0.001 0.000 0.220 70 R C 0.018 175.684 176.300 -1.056 0.000 0.887 70 R CA -0.059 55.657 56.100 -0.640 0.000 1.034 70 R CB 0.799 30.911 30.300 -0.314 0.000 1.179 70 R HN 0.086 nan 8.270 nan 0.000 0.561 71 R N 0.008 120.023 120.500 -0.807 0.000 2.740 71 R HA 0.543 4.883 4.340 0.001 0.000 0.273 71 R C -1.227 174.865 176.300 -0.348 0.000 0.998 71 R CA -0.927 54.857 56.100 -0.526 0.000 0.900 71 R CB 1.396 31.474 30.300 -0.371 0.000 1.223 71 R HN 0.020 nan 8.270 nan 0.000 0.466 72 A N 1.682 124.392 122.820 -0.183 0.000 2.310 72 A HA 0.543 4.864 4.320 0.001 0.000 0.299 72 A C 0.737 178.221 177.584 -0.167 0.000 1.147 72 A CA -0.489 51.460 52.037 -0.147 0.000 0.818 72 A CB 0.384 19.331 19.000 -0.088 0.000 1.096 72 A HN 0.688 nan 8.150 nan 0.000 0.495 73 L N 1.129 122.248 121.223 -0.174 0.000 2.664 73 L HA 0.347 4.687 4.340 0.001 0.000 0.233 73 L C -0.333 176.447 176.870 -0.151 0.000 1.113 73 L CA 0.369 55.110 54.840 -0.164 0.000 0.896 73 L CB 0.236 42.191 42.059 -0.173 0.000 1.163 73 L HN 0.585 nan 8.230 nan 0.000 0.497 74 L N -0.521 120.611 121.223 -0.151 0.000 2.482 74 L HA 0.814 5.155 4.340 0.001 0.000 0.263 74 L C -0.391 176.399 176.870 -0.133 0.000 0.957 74 L CA -0.163 54.590 54.840 -0.146 0.000 0.836 74 L CB 1.995 43.956 42.059 -0.163 0.000 1.324 74 L HN -0.089 nan 8.230 nan 0.000 0.406 75 G N 1.416 110.150 108.800 -0.111 0.000 3.176 75 G HA2 0.378 4.338 3.960 0.001 0.000 0.272 75 G HA3 0.378 4.338 3.960 0.001 0.000 0.272 75 G C -0.345 174.509 174.900 -0.077 0.000 1.349 75 G CA 0.267 45.312 45.100 -0.092 0.000 0.953 75 G HN 0.656 nan 8.290 nan 0.000 0.559 76 D N -0.687 119.678 120.400 -0.057 0.000 2.144 76 D HA -0.137 4.503 4.640 0.001 0.000 0.199 76 D C 2.167 178.443 176.300 -0.041 0.000 0.984 76 D CA 1.152 55.127 54.000 -0.043 0.000 0.834 76 D CB -0.160 40.623 40.800 -0.029 0.000 0.955 76 D HN 0.150 nan 8.370 nan 0.000 0.465 77 M N 0.073 119.647 119.600 -0.042 0.000 2.086 77 M HA -0.013 4.468 4.480 0.001 0.000 0.261 77 M C 2.460 178.732 176.300 -0.046 0.000 1.067 77 M CA 0.984 56.262 55.300 -0.037 0.000 1.116 77 M CB -0.655 31.924 32.600 -0.036 0.000 1.348 77 M HN 0.129 nan 8.290 nan 0.000 0.407 78 L N -0.668 120.515 121.223 -0.067 0.000 2.109 78 L HA -0.114 4.226 4.340 0.001 0.000 0.207 78 L C 2.716 179.525 176.870 -0.102 0.000 1.086 78 L CA 0.900 55.686 54.840 -0.090 0.000 0.760 78 L CB -0.940 41.050 42.059 -0.115 0.000 0.910 78 L HN 0.243 nan 8.230 nan 0.000 0.437 79 A N 0.195 122.960 122.820 -0.092 0.000 1.902 79 A HA -0.246 4.074 4.320 0.001 0.000 0.217 79 A C 2.198 179.754 177.584 -0.047 0.000 1.181 79 A CA 1.894 53.880 52.037 -0.085 0.000 0.623 79 A CB -0.400 18.557 19.000 -0.071 0.000 0.818 79 A HN 0.366 nan 8.150 nan 0.000 0.443 80 E N 0.105 120.287 120.200 -0.030 0.000 2.072 80 E HA -0.182 4.169 4.350 0.001 0.000 0.191 80 E C 1.946 178.550 176.600 0.007 0.000 0.985 80 E CA 1.706 58.102 56.400 -0.007 0.000 0.801 80 E CB -0.181 29.515 29.700 -0.006 0.000 0.750 80 E HN 0.429 nan 8.360 nan 0.000 0.452 81 K N 0.293 120.691 120.400 -0.003 0.000 2.032 81 K HA -0.064 4.257 4.320 0.001 0.000 0.209 81 K C 1.905 178.542 176.600 0.062 0.000 1.048 81 K CA 1.681 57.979 56.287 0.018 0.000 0.927 81 K CB -0.756 31.741 32.500 -0.004 0.000 0.712 81 K HN 0.177 nan 8.250 nan 0.000 0.441 82 A N 0.405 123.236 122.820 0.019 0.000 1.902 82 A HA -0.070 4.250 4.320 0.001 0.000 0.217 82 A C 2.378 180.088 177.584 0.210 0.000 1.181 82 A CA 2.130 54.218 52.037 0.085 0.000 0.623 82 A CB -1.141 17.751 19.000 -0.179 0.000 0.818 82 A HN 0.433 nan 8.150 nan 0.000 0.443 83 A N -0.284 122.592 122.820 0.095 0.000 1.877 83 A HA -0.164 4.156 4.320 0.001 0.000 0.216 83 A C 2.094 179.732 177.584 0.089 0.000 1.186 83 A CA 1.835 53.923 52.037 0.086 0.000 0.620 83 A CB -0.376 18.649 19.000 0.042 0.000 0.822 83 A HN 0.367 nan 8.150 nan 0.000 0.443 84 K N 0.110 120.556 120.400 0.076 0.000 2.148 84 K HA -0.055 4.266 4.320 0.001 0.000 0.204 84 K C 0.870 177.514 176.600 0.073 0.000 1.050 84 K CA 0.973 57.297 56.287 0.062 0.000 0.942 84 K CB -0.437 32.091 32.500 0.047 0.000 0.724 84 K HN 0.405 nan 8.250 nan 0.000 0.446 85 N N 0.042 118.816 118.700 0.122 0.000 2.449 85 N HA -0.003 4.738 4.740 0.001 0.000 0.191 85 N C 0.844 176.376 175.510 0.036 0.000 1.161 85 N CA 0.842 53.959 53.050 0.113 0.000 0.863 85 N CB 0.717 39.329 38.487 0.208 0.000 0.980 85 N HN 0.414 nan 8.380 nan 0.000 0.458 86 G N -0.173 108.663 108.800 0.060 0.000 2.176 86 G HA2 -0.250 3.710 3.960 0.001 0.000 0.253 86 G HA3 -0.250 3.710 3.960 0.001 0.000 0.253 86 G C -0.290 174.603 174.900 -0.012 0.000 0.979 86 G CA -0.372 44.726 45.100 -0.003 0.000 0.641 86 G HN 0.306 nan 8.290 nan 0.000 0.530 87 W N 1.759 123.056 121.300 -0.005 0.000 2.295 87 W HA 0.419 5.079 4.660 0.000 0.000 0.335 87 W C 1.481 177.992 176.519 -0.013 0.000 1.351 87 W CA 0.110 57.446 57.345 -0.015 0.000 1.273 87 W CB 0.594 30.028 29.460 -0.043 0.000 1.214 87 W HN 0.095 nan 8.180 nan 0.000 0.563 88 E N 1.948 122.286 120.200 0.231 0.000 2.072 88 E HA 0.044 4.394 4.350 0.001 0.000 0.191 88 E C 1.086 177.729 176.600 0.072 0.000 0.985 88 E CA 1.264 57.788 56.400 0.207 0.000 0.801 88 E CB -0.191 29.674 29.700 0.276 0.000 0.750 88 E HN 0.567 nan 8.360 nan 0.000 0.452 89 G N -0.374 108.431 108.800 0.009 0.000 2.495 89 G HA2 0.540 4.501 3.960 0.001 0.000 0.294 89 G HA3 0.540 4.501 3.960 0.001 0.000 0.294 89 G C -1.556 173.202 174.900 -0.236 0.000 1.397 89 G CA -0.858 43.926 45.100 -0.526 0.000 0.790 89 G HN -0.003 nan 8.290 nan 0.000 0.486 90 I N 0.121 120.480 120.570 -0.353 0.000 2.569 90 I HA 0.464 4.634 4.170 0.001 0.000 0.290 90 I C -0.663 175.419 176.117 -0.058 0.000 1.088 90 I CA -1.090 60.105 61.300 -0.175 0.000 1.047 90 I CB 2.399 40.255 38.000 -0.240 0.000 1.237 90 I HN 0.223 nan 8.210 nan 0.000 0.421 91 V N 6.714 126.622 119.914 -0.010 0.000 2.384 91 V HA 0.410 4.530 4.120 0.001 0.000 0.287 91 V C -0.207 175.841 176.094 -0.076 0.000 1.020 91 V CA -0.643 61.639 62.300 -0.030 0.000 0.850 91 V CB 1.957 33.716 31.823 -0.107 0.000 0.987 91 V HN 0.422 nan 8.190 nan 0.000 0.436 92 V N 5.362 125.271 119.914 -0.008 0.000 2.350 92 V HA 0.270 4.391 4.120 0.001 0.000 0.285 92 V C -0.484 175.691 176.094 0.134 0.000 1.014 92 V CA -0.694 61.599 62.300 -0.011 0.000 0.831 92 V CB 1.274 33.067 31.823 -0.050 0.000 1.000 92 V HN 0.842 nan 8.190 nan 0.000 0.433 93 Y N 5.382 125.521 120.300 -0.268 0.000 2.530 93 Y HA 0.550 5.100 4.550 0.000 0.000 0.340 93 Y C 0.864 176.631 175.900 -0.222 0.000 1.247 93 Y CA 1.034 58.922 58.100 -0.353 0.000 1.727 93 Y CB -0.216 37.488 38.460 -1.261 0.000 1.613 93 Y HN 0.873 nan 8.280 nan 0.000 0.464 94 G N 1.494 110.133 108.800 -0.269 0.000 2.368 94 G HA2 0.135 4.096 3.960 0.001 0.000 0.269 94 G HA3 0.135 4.096 3.960 0.001 0.000 0.269 94 G C -1.788 173.001 174.900 -0.184 0.000 1.291 94 G CA -0.609 44.319 45.100 -0.287 0.000 0.903 94 G HN 0.442 nan 8.290 nan 0.000 0.483 95 C N -0.057 119.123 119.300 -0.199 0.000 2.562 95 C HA 0.901 5.362 4.460 0.001 0.000 0.332 95 C C 0.567 175.436 174.990 -0.202 0.000 1.201 95 C CA -0.212 58.699 59.018 -0.178 0.000 1.803 95 C CB 0.387 28.047 27.740 -0.133 0.000 2.328 95 C HN 0.854 nan 8.230 nan 0.000 0.500 96 I N 0.396 120.807 120.570 -0.266 0.000 3.294 96 I HA 0.912 5.082 4.170 0.001 0.000 0.311 96 I C -0.475 175.502 176.117 -0.232 0.000 1.111 96 I CA -0.885 60.253 61.300 -0.270 0.000 0.976 96 I CB 1.833 39.619 38.000 -0.356 0.000 1.260 96 I HN 0.904 nan 8.210 nan 0.000 0.474 97 R N -0.367 120.024 120.500 -0.182 0.000 2.846 97 R HA 0.451 4.792 4.340 0.001 0.000 0.263 97 R C -1.383 174.855 176.300 -0.104 0.000 1.080 97 R CA -0.551 55.472 56.100 -0.129 0.000 0.961 97 R CB 0.825 31.076 30.300 -0.082 0.000 1.231 97 R HN 0.725 nan 8.270 nan 0.000 0.465 98 D N 0.278 120.638 120.400 -0.067 0.000 2.716 98 D HA -0.125 4.515 4.640 0.001 0.000 0.239 98 D C 1.251 177.538 176.300 -0.023 0.000 1.125 98 D CA 1.071 55.046 54.000 -0.041 0.000 0.681 98 D CB -1.281 39.494 40.800 -0.041 0.000 1.070 98 D HN 0.519 nan 8.370 nan 0.000 0.432 99 V N -2.648 117.261 119.914 -0.008 0.000 2.490 99 V HA -0.230 3.890 4.120 0.001 0.000 0.250 99 V C 1.802 177.944 176.094 0.080 0.000 1.061 99 V CA 1.695 64.031 62.300 0.061 0.000 1.064 99 V CB -0.003 31.906 31.823 0.143 0.000 0.670 99 V HN 0.054 nan 8.190 nan 0.000 0.461 100 D N 0.770 121.198 120.400 0.047 0.000 2.178 100 D HA -0.064 4.576 4.640 0.001 0.000 0.202 100 D C 2.248 178.567 176.300 0.032 0.000 0.974 100 D CA 1.629 55.653 54.000 0.041 0.000 0.841 100 D CB 0.092 40.907 40.800 0.026 0.000 0.953 100 D HN 0.520 nan 8.370 nan 0.000 0.478 101 V N 1.183 121.109 119.914 0.021 0.000 2.446 101 V HA -0.089 4.031 4.120 0.001 0.000 0.244 101 V C 2.535 178.640 176.094 0.019 0.000 1.039 101 V CA 0.576 62.885 62.300 0.014 0.000 1.045 101 V CB -0.121 31.702 31.823 0.001 0.000 0.681 101 V HN 0.123 nan 8.190 nan 0.000 0.459 102 I N 1.012 121.595 120.570 0.021 0.000 2.335 102 I HA -0.258 3.913 4.170 0.001 0.000 0.251 102 I C 2.595 178.747 176.117 0.059 0.000 1.129 102 I CA 1.492 62.809 61.300 0.028 0.000 1.402 102 I CB -0.484 37.527 38.000 0.019 0.000 1.069 102 I HN 0.312 nan 8.210 nan 0.000 0.424 103 A N -0.179 122.688 122.820 0.077 0.000 2.070 103 A HA -0.176 4.145 4.320 0.001 0.000 0.220 103 A C 2.035 179.651 177.584 0.053 0.000 1.159 103 A CA 1.266 53.349 52.037 0.078 0.000 0.656 103 A CB -0.194 18.853 19.000 0.078 0.000 0.800 103 A HN 0.439 nan 8.150 nan 0.000 0.453 104 Q N -0.378 119.446 119.800 0.040 0.000 2.247 104 Q HA 0.095 4.436 4.340 0.001 0.000 0.211 104 Q C -0.293 175.723 176.000 0.027 0.000 0.861 104 Q CA 0.268 56.090 55.803 0.031 0.000 0.949 104 Q CB 0.195 28.948 28.738 0.024 0.000 1.115 104 Q HN 0.479 nan 8.270 nan 0.000 0.507 105 T N 1.858 116.427 114.554 0.026 0.000 2.856 105 T HA 0.073 4.424 4.350 0.001 0.000 0.292 105 T C 0.020 174.734 174.700 0.024 0.000 0.980 105 T CA -0.409 61.702 62.100 0.019 0.000 1.091 105 T CB 1.044 69.916 68.868 0.007 0.000 0.936 105 T HN -0.065 nan 8.240 nan 0.000 0.503 106 D N 2.777 123.193 120.400 0.026 0.000 2.671 106 D HA 0.296 4.936 4.640 0.001 0.000 0.228 106 D C -0.812 175.506 176.300 0.030 0.000 1.102 106 D CA -0.108 53.913 54.000 0.035 0.000 1.044 106 D CB -0.785 40.038 40.800 0.039 0.000 1.113 106 D HN 0.236 nan 8.370 nan 0.000 0.480 107 L N 0.784 122.013 121.223 0.010 0.000 2.545 107 L HA 0.577 4.917 4.340 0.001 0.000 0.258 107 L C -0.373 176.429 176.870 -0.113 0.000 0.942 107 L CA -0.658 54.156 54.840 -0.043 0.000 0.855 107 L CB 2.016 44.042 42.059 -0.054 0.000 1.374 107 L HN 0.106 nan 8.230 nan 0.000 0.411 108 G N 2.978 111.584 108.800 -0.322 0.000 2.355 108 G HA2 0.559 4.519 3.960 0.001 0.000 0.276 108 G HA3 0.559 4.519 3.960 0.001 0.000 0.276 108 G C -1.273 173.183 174.900 -0.739 0.000 1.198 108 G CA -0.268 44.430 45.100 -0.669 0.000 0.876 108 G HN 0.568 nan 8.290 nan 0.000 0.478 109 V N 3.477 123.256 119.914 -0.224 0.000 2.524 109 V HA 0.370 4.490 4.120 0.001 0.000 0.297 109 V C -0.468 175.781 176.094 0.259 0.000 1.035 109 V CA -0.782 61.498 62.300 -0.033 0.000 0.867 109 V CB 1.505 33.343 31.823 0.025 0.000 1.004 109 V HN 0.782 nan 8.190 nan 0.000 0.426 110 Q N 2.980 122.965 119.800 0.307 0.000 2.333 110 Q HA 0.877 5.217 4.340 0.001 0.000 0.267 110 Q C -0.459 175.785 176.000 0.406 0.000 1.012 110 Q CA -0.504 55.544 55.803 0.410 0.000 0.824 110 Q CB 3.059 32.002 28.738 0.342 0.000 1.290 110 Q HN 0.925 nan 8.270 nan 0.000 0.449 111 A N 1.701 124.894 122.820 0.623 0.000 2.583 111 A HA 0.508 4.828 4.320 0.001 0.000 0.289 111 A C 0.059 177.967 177.584 0.540 0.000 1.151 111 A CA -0.610 51.735 52.037 0.512 0.000 0.695 111 A CB 0.627 19.681 19.000 0.090 0.000 1.290 111 A HN 0.754 nan 8.150 nan 0.000 0.419 112 L N -0.158 121.198 121.223 0.222 0.000 2.072 112 L HA 0.316 4.657 4.340 0.001 0.000 0.205 112 L C 1.148 178.098 176.870 0.134 0.000 1.079 112 L CA 1.753 56.605 54.840 0.020 0.000 0.752 112 L CB -0.321 41.647 42.059 -0.152 0.000 0.906 112 L HN 0.966 nan 8.230 nan 0.000 0.436 113 A N -1.235 121.653 122.820 0.113 0.000 2.511 113 A HA 0.535 4.855 4.320 0.001 0.000 0.293 113 A C -0.911 176.625 177.584 -0.080 0.000 1.098 113 A CA -0.178 51.938 52.037 0.131 0.000 0.643 113 A CB 0.768 19.808 19.000 0.067 0.000 1.302 113 A HN 0.024 nan 8.150 nan 0.000 0.446 114 S N 0.228 115.900 115.700 -0.046 0.000 2.651 114 S HA 0.814 5.284 4.470 0.001 0.000 0.291 114 S C -0.571 174.022 174.600 -0.011 0.000 1.141 114 S CA -0.396 57.727 58.200 -0.128 0.000 1.027 114 S CB 1.298 64.437 63.200 -0.102 0.000 1.043 114 S HN 1.210 nan 8.310 nan 0.000 0.530 115 H N 1.471 120.463 119.070 -0.130 0.000 3.099 115 H HA 0.304 4.861 4.556 0.000 0.000 0.342 115 H C -2.673 172.594 175.328 -0.102 0.000 1.054 115 H CA -1.389 54.597 56.048 -0.103 0.000 1.328 115 H CB 2.506 32.199 29.762 -0.116 0.000 1.876 115 H HN 0.491 nan 8.280 nan 0.000 0.495 116 P HA -0.035 nan 4.420 nan 0.000 0.229 116 P C 0.555 177.870 177.300 0.026 0.000 1.160 116 P CA 0.019 63.079 63.100 -0.066 0.000 0.777 116 P CB 0.870 32.494 31.700 -0.127 0.000 0.814 117 L N 1.707 123.045 121.223 0.193 0.000 2.313 117 L HA 0.178 4.518 4.340 0.001 0.000 0.282 117 L C 0.835 177.724 176.870 0.032 0.000 1.092 117 L CA -0.650 54.265 54.840 0.126 0.000 0.831 117 L CB 0.065 42.243 42.059 0.198 0.000 1.159 117 L HN -0.079 nan 8.230 nan 0.000 0.442 118 K N 2.560 122.950 120.400 -0.017 0.000 2.120 118 K HA 0.358 4.678 4.320 0.001 0.000 0.245 118 K C -0.179 176.375 176.600 -0.077 0.000 1.024 118 K CA -0.670 55.585 56.287 -0.055 0.000 0.906 118 K CB 0.622 33.091 32.500 -0.051 0.000 1.051 118 K HN 0.488 nan 8.250 nan 0.000 0.491 119 T N 0.619 115.116 114.554 -0.094 0.000 2.929 119 T HA 0.141 4.491 4.350 0.001 0.000 0.284 119 T C -1.049 173.604 174.700 -0.077 0.000 1.014 119 T CA -0.723 61.312 62.100 -0.108 0.000 1.051 119 T CB 0.804 69.591 68.868 -0.135 0.000 1.028 119 T HN 0.512 nan 8.240 nan 0.000 0.485 120 D N 3.225 123.583 120.400 -0.071 0.000 2.325 120 D HA 0.162 4.802 4.640 0.001 0.000 0.251 120 D C -0.066 176.205 176.300 -0.047 0.000 1.196 120 D CA -0.005 53.965 54.000 -0.050 0.000 0.866 120 D CB 0.849 41.626 40.800 -0.039 0.000 1.101 120 D HN 0.312 nan 8.370 nan 0.000 0.476 121 K N 2.475 122.850 120.400 -0.041 0.000 2.310 121 K HA 0.212 4.533 4.320 0.001 0.000 0.290 121 K C 1.052 177.636 176.600 -0.026 0.000 1.077 121 K CA -0.046 56.219 56.287 -0.037 0.000 0.922 121 K CB 1.425 33.903 32.500 -0.037 0.000 1.057 121 K HN 0.175 nan 8.250 nan 0.000 0.479 122 R N 1.571 122.058 120.500 -0.021 0.000 2.572 122 R HA 0.101 4.442 4.340 0.001 0.000 0.370 122 R C 0.456 176.752 176.300 -0.008 0.000 1.005 122 R CA 0.161 56.254 56.100 -0.012 0.000 1.146 122 R CB 1.160 31.456 30.300 -0.008 0.000 1.390 122 R HN 0.984 nan 8.270 nan 0.000 0.553 123 G N 1.952 110.746 108.800 -0.010 0.000 2.176 123 G HA2 -0.223 3.738 3.960 0.001 0.000 0.252 123 G HA3 -0.223 3.738 3.960 0.001 0.000 0.252 123 G C 0.049 174.948 174.900 -0.000 0.000 1.024 123 G CA -0.076 45.020 45.100 -0.006 0.000 0.755 123 G HN 0.149 nan 8.290 nan 0.000 0.507 124 I N 0.777 121.348 120.570 0.002 0.000 2.331 124 I HA 0.722 4.892 4.170 0.001 0.000 0.292 124 I C 0.866 176.991 176.117 0.014 0.000 0.998 124 I CA 0.266 61.573 61.300 0.012 0.000 1.267 124 I CB 0.448 38.461 38.000 0.021 0.000 1.386 124 I HN 0.810 nan 8.210 nan 0.000 0.476 125 G N 5.729 114.540 108.800 0.019 0.000 2.358 125 G HA2 0.206 4.166 3.960 0.001 0.000 0.303 125 G HA3 0.206 4.166 3.960 0.001 0.000 0.303 125 G C -1.997 172.916 174.900 0.022 0.000 1.537 125 G CA -0.824 44.290 45.100 0.022 0.000 0.928 125 G HN 0.404 nan 8.290 nan 0.000 0.656 126 D N -0.024 120.393 120.400 0.028 0.000 2.362 126 D HA 0.550 5.191 4.640 0.001 0.000 0.247 126 D C -0.494 175.823 176.300 0.028 0.000 1.050 126 D CA -0.360 53.657 54.000 0.028 0.000 0.839 126 D CB 2.602 43.422 40.800 0.033 0.000 1.283 126 D HN 0.386 nan 8.370 nan 0.000 0.477 127 L N 2.684 123.923 121.223 0.026 0.000 2.307 127 L HA 0.329 4.670 4.340 0.001 0.000 0.282 127 L C 0.159 177.047 176.870 0.031 0.000 1.051 127 L CA -0.158 54.699 54.840 0.029 0.000 0.804 127 L CB 0.456 42.532 42.059 0.028 0.000 1.197 127 L HN 0.300 nan 8.230 nan 0.000 0.431 128 N N 2.111 120.832 118.700 0.036 0.000 2.727 128 N HA -0.156 4.584 4.740 0.001 0.000 0.249 128 N C -0.651 174.876 175.510 0.029 0.000 1.048 128 N CA 1.189 54.258 53.050 0.032 0.000 0.714 128 N CB -1.374 37.128 38.487 0.024 0.000 0.959 128 N HN 0.501 nan 8.380 nan 0.000 0.544 129 V N -3.193 116.743 119.914 0.038 0.000 2.834 129 V HA 0.889 5.009 4.120 0.001 0.000 0.313 129 V C 0.943 177.067 176.094 0.050 0.000 1.060 129 V CA -0.961 61.362 62.300 0.038 0.000 0.989 129 V CB 1.891 33.738 31.823 0.041 0.000 1.041 129 V HN 0.329 nan 8.190 nan 0.000 0.459 130 A N 2.856 125.702 122.820 0.043 0.000 2.520 130 A HA 0.566 4.886 4.320 0.001 0.000 0.245 130 A C 0.171 177.802 177.584 0.079 0.000 1.072 130 A CA 0.399 52.467 52.037 0.051 0.000 0.761 130 A CB -0.266 18.750 19.000 0.026 0.000 1.004 130 A HN 2.151 nan 8.150 nan 0.000 0.499 131 V N 0.620 120.606 119.914 0.119 0.000 2.680 131 V HA 0.884 5.004 4.120 0.001 0.000 0.309 131 V C -0.246 175.945 176.094 0.162 0.000 1.052 131 V CA -0.402 62.000 62.300 0.170 0.000 0.908 131 V CB 1.803 33.771 31.823 0.242 0.000 1.001 131 V HN 0.741 nan 8.190 nan 0.000 0.431 132 T N 6.368 121.013 114.554 0.151 0.000 2.847 132 T HA 0.826 5.177 4.350 0.001 0.000 0.291 132 T C -0.872 173.889 174.700 0.101 0.000 0.998 132 T CA -0.129 61.999 62.100 0.048 0.000 0.967 132 T CB 0.643 69.522 68.868 0.019 0.000 0.954 132 T HN 1.072 nan 8.240 nan 0.000 0.441 133 F N -1.289 118.674 119.950 0.020 0.000 2.668 133 F HA 0.686 5.214 4.527 0.000 0.000 0.309 133 F C 0.615 176.391 175.800 -0.040 0.000 1.117 133 F CA -1.069 56.777 58.000 -0.257 0.000 0.951 133 F CB 0.652 39.028 39.000 -1.040 0.000 1.323 133 F HN 0.658 nan 8.300 nan 0.000 0.451 134 G N 0.543 109.439 108.800 0.160 0.000 2.341 134 G HA2 0.241 4.201 3.960 0.001 0.000 0.292 134 G HA3 0.241 4.201 3.960 0.001 0.000 0.292 134 G C 1.148 176.115 174.900 0.111 0.000 1.021 134 G CA 0.975 46.214 45.100 0.231 0.000 0.905 134 G HN 2.732 nan 8.290 nan 0.000 0.508 135 G N -3.435 105.384 108.800 0.032 0.000 2.148 135 G HA2 0.021 3.981 3.960 0.001 0.000 0.254 135 G HA3 0.021 3.981 3.960 0.001 0.000 0.254 135 G C 0.271 175.106 174.900 -0.108 0.000 0.981 135 G CA 0.632 45.720 45.100 -0.020 0.000 0.670 135 G HN 1.717 nan 8.290 nan 0.000 0.528 136 V N 0.233 120.024 119.914 -0.206 0.000 2.760 136 V HA 0.643 4.764 4.120 0.001 0.000 0.309 136 V C 0.149 175.917 176.094 -0.543 0.000 1.077 136 V CA -0.367 61.666 62.300 -0.444 0.000 0.910 136 V CB 2.191 33.589 31.823 -0.709 0.000 1.008 136 V HN 0.238 nan 8.190 nan 0.000 0.424 137 T N 5.288 119.566 114.554 -0.459 0.000 2.733 137 T HA 0.557 4.907 4.350 0.001 0.000 0.294 137 T C -0.596 173.850 174.700 -0.423 0.000 0.956 137 T CA 0.097 62.011 62.100 -0.311 0.000 0.987 137 T CB -0.011 68.763 68.868 -0.156 0.000 0.920 137 T HN 0.291 nan 8.240 nan 0.000 0.470 138 F N 3.404 123.221 119.950 -0.220 0.000 2.391 138 F HA 0.453 4.980 4.527 0.001 0.000 0.359 138 F C 1.137 176.875 175.800 -0.103 0.000 1.122 138 F CA -0.928 56.967 58.000 -0.176 0.000 1.120 138 F CB 0.790 39.664 39.000 -0.209 0.000 1.142 138 F HN 0.196 nan 8.300 nan 0.000 0.483 139 R N 3.843 124.363 120.500 0.033 0.000 2.445 139 R HA 0.422 4.762 4.340 0.001 0.000 0.308 139 R C -2.744 173.547 176.300 -0.013 0.000 0.961 139 R CA -2.117 53.987 56.100 0.007 0.000 0.862 139 R CB 1.344 31.629 30.300 -0.025 0.000 1.144 139 R HN 0.249 nan 8.270 nan 0.000 0.447 140 P HA -0.026 nan 4.420 nan 0.000 0.264 140 P C 0.693 177.942 177.300 -0.085 0.000 1.193 140 P CA 0.919 63.995 63.100 -0.040 0.000 0.763 140 P CB 0.704 32.396 31.700 -0.014 0.000 0.810 141 G N 1.744 110.446 108.800 -0.164 0.000 2.241 141 G HA2 -0.216 3.744 3.960 0.001 0.000 0.244 141 G HA3 -0.216 3.744 3.960 0.001 0.000 0.244 141 G C 0.280 174.985 174.900 -0.326 0.000 0.998 141 G CA -0.184 44.787 45.100 -0.215 0.000 0.621 141 G HN 0.536 nan 8.290 nan 0.000 0.519 142 E N -0.908 119.137 120.200 -0.257 0.000 2.849 142 E HA 0.691 5.041 4.350 0.001 0.000 0.257 142 E C -0.647 175.678 176.600 -0.457 0.000 1.306 142 E CA -0.517 55.775 56.400 -0.180 0.000 1.058 142 E CB 0.537 30.212 29.700 -0.041 0.000 1.249 142 E HN 0.162 nan 8.360 nan 0.000 0.638 143 F N -0.060 119.832 119.950 -0.097 0.000 2.563 143 F HA 0.458 4.985 4.527 0.001 0.000 0.316 143 F C -0.406 175.212 175.800 -0.304 0.000 1.076 143 F CA -0.845 57.024 58.000 -0.218 0.000 0.921 143 F CB 1.879 40.769 39.000 -0.184 0.000 1.209 143 F HN 0.054 nan 8.300 nan 0.000 0.462 144 V N 3.571 123.258 119.914 -0.379 0.000 2.789 144 V HA 0.645 4.765 4.120 0.001 0.000 0.311 144 V C -1.904 173.741 176.094 -0.747 0.000 1.073 144 V CA -0.735 61.365 62.300 -0.334 0.000 0.921 144 V CB 1.997 33.789 31.823 -0.053 0.000 1.009 144 V HN 0.642 nan 8.190 nan 0.000 0.426 145 Y N 3.984 124.171 120.300 -0.188 0.000 2.457 145 Y HA 0.862 5.412 4.550 0.001 0.000 0.343 145 Y C 0.125 175.819 175.900 -0.343 0.000 0.994 145 Y CA -0.344 57.543 58.100 -0.355 0.000 1.031 145 Y CB 2.437 40.658 38.460 -0.398 0.000 1.246 145 Y HN 0.876 nan 8.280 nan 0.000 0.449 146 A N 2.526 125.100 122.820 -0.410 0.000 2.455 146 A HA 0.814 5.135 4.320 0.001 0.000 0.300 146 A C -1.455 175.929 177.584 -0.334 0.000 1.040 146 A CA -0.492 51.262 52.037 -0.471 0.000 0.697 146 A CB 1.537 20.032 19.000 -0.842 0.000 1.265 146 A HN 0.743 nan 8.150 nan 0.000 0.407 147 D N 0.149 120.491 120.400 -0.096 0.000 3.009 147 D HA 0.223 4.863 4.640 0.001 0.000 0.318 147 D C -0.101 176.236 176.300 0.062 0.000 1.273 147 D CA -0.534 53.483 54.000 0.029 0.000 1.001 147 D CB -0.034 40.814 40.800 0.080 0.000 1.411 147 D HN 0.126 nan 8.370 nan 0.000 0.577 148 N N -0.699 118.048 118.700 0.078 0.000 2.520 148 N HA -0.024 4.717 4.740 0.001 0.000 0.185 148 N C 0.612 176.158 175.510 0.060 0.000 1.068 148 N CA 0.584 53.675 53.050 0.068 0.000 0.911 148 N CB -0.459 38.064 38.487 0.060 0.000 0.961 148 N HN 0.392 nan 8.380 nan 0.000 0.446 149 N N -0.681 118.054 118.700 0.059 0.000 2.402 149 N HA 0.178 4.918 4.740 0.001 0.000 0.174 149 N C 0.984 176.533 175.510 0.065 0.000 1.027 149 N CA 0.710 53.794 53.050 0.056 0.000 0.891 149 N CB 0.584 39.100 38.487 0.049 0.000 1.016 149 N HN 0.149 nan 8.380 nan 0.000 0.439 150 G N -0.350 108.490 108.800 0.066 0.000 2.351 150 G HA2 0.292 4.253 3.960 0.001 0.000 0.279 150 G HA3 0.292 4.253 3.960 0.001 0.000 0.279 150 G C -1.947 172.984 174.900 0.052 0.000 1.297 150 G CA -0.912 44.239 45.100 0.085 0.000 0.886 150 G HN -0.037 nan 8.290 nan 0.000 0.493 151 I N 1.124 121.735 120.570 0.068 0.000 2.509 151 I HA 0.640 4.810 4.170 0.001 0.000 0.293 151 I C -0.006 176.137 176.117 0.043 0.000 1.020 151 I CA -0.979 60.337 61.300 0.027 0.000 1.088 151 I CB 1.928 39.940 38.000 0.021 0.000 1.267 151 I HN 0.730 nan 8.210 nan 0.000 0.430 152 I N 3.523 124.113 120.570 0.033 0.000 2.785 152 I HA 0.813 4.983 4.170 0.001 0.000 0.302 152 I C -1.352 174.788 176.117 0.038 0.000 1.069 152 I CA -0.894 60.427 61.300 0.034 0.000 1.045 152 I CB 2.341 40.371 38.000 0.050 0.000 1.236 152 I HN 0.207 nan 8.210 nan 0.000 0.429 153 V N 2.830 122.731 119.914 -0.022 0.000 2.823 153 V HA 0.691 4.811 4.120 0.001 0.000 0.312 153 V C -0.388 175.707 176.094 0.002 0.000 1.072 153 V CA -0.357 61.915 62.300 -0.046 0.000 0.937 153 V CB 1.987 33.660 31.823 -0.250 0.000 1.013 153 V HN 0.886 nan 8.190 nan 0.000 0.430 154 S N 3.879 119.618 115.700 0.066 0.000 2.540 154 S HA 0.600 5.070 4.470 0.001 0.000 0.275 154 S C -2.271 172.387 174.600 0.097 0.000 1.123 154 S CA -1.304 56.930 58.200 0.058 0.000 0.907 154 S CB 2.507 65.735 63.200 0.048 0.000 1.081 154 S HN 0.541 nan 8.310 nan 0.000 0.476 155 P HA 0.027 nan 4.420 nan 0.000 0.229 155 P C -0.245 177.151 177.300 0.160 0.000 1.160 155 P CA 0.720 63.869 63.100 0.081 0.000 0.777 155 P CB 0.153 31.869 31.700 0.026 0.000 0.814 156 Q N -0.744 119.106 119.800 0.084 0.000 2.413 156 Q HA 0.635 4.976 4.340 0.001 0.000 0.276 156 Q C -0.608 175.169 176.000 -0.372 0.000 1.099 156 Q CA -1.104 54.674 55.803 -0.042 0.000 0.814 156 Q CB 2.142 30.817 28.738 -0.105 0.000 1.379 156 Q HN -0.099 nan 8.270 nan 0.000 0.436 157 A N 2.295 124.571 122.820 -0.906 0.000 2.520 157 A HA 0.331 4.651 4.320 0.001 0.000 0.245 157 A C -0.579 176.649 177.584 -0.593 0.000 1.072 157 A CA 0.105 51.397 52.037 -1.242 0.000 0.761 157 A CB -0.153 18.147 19.000 -1.166 0.000 1.004 157 A HN 0.592 nan 8.150 nan 0.000 0.499 158 L N 2.831 123.772 121.223 -0.471 0.000 2.334 158 L HA 0.530 4.870 4.340 0.001 0.000 0.276 158 L C 0.288 176.979 176.870 -0.298 0.000 1.014 158 L CA -0.775 53.690 54.840 -0.625 0.000 0.815 158 L CB 1.799 43.298 42.059 -0.934 0.000 1.268 158 L HN 0.849 nan 8.230 nan 0.000 0.428 159 K N 2.126 122.457 120.400 -0.115 0.000 2.207 159 K HA 0.565 4.885 4.320 0.001 0.000 0.255 159 K C -0.732 175.923 176.600 0.092 0.000 0.941 159 K CA -0.924 55.381 56.287 0.030 0.000 0.825 159 K CB 1.897 34.416 32.500 0.032 0.000 1.119 159 K HN 0.315 nan 8.250 nan 0.000 0.430 160 M N 2.950 122.569 119.600 0.031 0.000 2.260 160 M HA 0.093 4.574 4.480 0.001 0.000 0.348 160 M C -1.830 174.465 176.300 -0.007 0.000 1.342 160 M CA -1.233 54.061 55.300 -0.009 0.000 1.040 160 M CB -0.815 31.709 32.600 -0.127 0.000 1.810 160 M HN 0.620 nan 8.290 nan 0.000 0.453 161 P HA 0.000 nan 4.420 nan 0.000 0.216 161 P CA 0.000 63.072 63.100 -0.046 0.000 0.800 161 P CB 0.000 31.654 31.700 -0.077 0.000 0.726