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 1kk9_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQFFYIHPDN PQQRLINQAV EIVRKGGVIV YPTDSGYALG CKIEDKNAXE DATA SEQUENCE RICRIRQLPD GHNFTLXCRD LSELSTYSFV DNVAFRLXKN NTPGNYTFIL DATA SEQUENCE KGTKEVPRRL LQEKRKTIGX RVPSNPIAQA LLEALGEPXL STSLXLPGSE DATA SEQUENCE FTESDPEEIK DRLEKQVDLI IHGGYLGQKP TTVIDLTDDT PVVVREGVGD DATA SEQUENCE VKPFL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.608 174.600 0.013 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 2 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 3 Q N 1.517 121.295 119.800 -0.037 0.000 2.316 3 Q HA 0.612 4.954 4.340 0.004 0.000 0.215 3 Q C -1.168 174.837 176.000 0.009 0.000 1.020 3 Q CA -0.266 55.534 55.803 -0.004 0.000 0.970 3 Q CB 0.757 29.435 28.738 -0.101 0.000 1.187 3 Q HN 0.568 nan 8.270 nan 0.000 0.546 4 F N 1.295 121.208 119.950 -0.062 0.000 2.831 4 F HA 0.394 4.923 4.527 0.004 0.000 0.346 4 F C -1.729 174.200 175.800 0.215 0.000 1.224 4 F CA -0.457 57.508 58.000 -0.057 0.000 1.048 4 F CB 0.824 39.802 39.000 -0.036 0.000 1.339 4 F HN 0.385 nan 8.300 nan 0.000 0.514 5 F N 5.490 125.280 119.950 -0.266 0.000 2.420 5 F HA 0.376 4.905 4.527 0.004 0.000 0.342 5 F C -0.800 174.867 175.800 -0.222 0.000 1.113 5 F CA -1.133 56.807 58.000 -0.101 0.000 1.059 5 F CB 1.250 40.218 39.000 -0.052 0.000 1.128 5 F HN 0.268 nan 8.300 nan 0.000 0.475 6 Y N 4.077 124.463 120.300 0.145 0.000 2.367 6 Y HA 0.464 5.016 4.550 0.004 0.000 0.342 6 Y C 0.098 176.026 175.900 0.046 0.000 0.979 6 Y CA -0.607 57.513 58.100 0.033 0.000 1.161 6 Y CB 0.643 39.088 38.460 -0.024 0.000 1.155 6 Y HN 0.308 nan 8.280 nan 0.000 0.503 7 I N 3.369 124.042 120.570 0.172 0.000 2.465 7 I HA 0.172 4.344 4.170 0.004 0.000 0.291 7 I C -0.081 176.125 176.117 0.149 0.000 1.014 7 I CA -1.075 60.317 61.300 0.153 0.000 1.093 7 I CB 1.393 39.477 38.000 0.141 0.000 1.267 7 I HN 0.567 nan 8.210 nan 0.000 0.431 8 H N 7.947 127.062 119.070 0.074 0.000 3.070 8 H HA 0.052 4.611 4.556 0.004 0.000 0.313 8 H C -1.937 173.430 175.328 0.065 0.000 0.997 8 H CA -0.967 55.120 56.048 0.066 0.000 1.438 8 H CB 1.412 31.200 29.762 0.044 0.000 1.455 8 H HN 0.326 nan 8.280 nan 0.000 0.575 9 P HA -0.117 nan 4.420 nan 0.000 0.218 9 P C 0.576 177.973 177.300 0.161 0.000 1.148 9 P CA 1.284 64.407 63.100 0.038 0.000 0.822 9 P CB 0.515 32.185 31.700 -0.050 0.000 0.784 10 D N -2.421 118.217 120.400 0.398 0.000 2.379 10 D HA 0.063 4.706 4.640 0.004 0.000 0.218 10 D C 0.311 176.721 176.300 0.184 0.000 1.006 10 D CA 0.672 54.845 54.000 0.289 0.000 0.893 10 D CB -0.093 40.887 40.800 0.300 0.000 1.019 10 D HN 0.155 nan 8.370 nan 0.000 0.503 11 N N 1.985 120.783 118.700 0.163 0.000 2.841 11 N HA 0.251 4.993 4.740 0.004 0.000 0.257 11 N C -2.765 172.755 175.510 0.016 0.000 1.396 11 N CA -1.006 51.999 53.050 -0.074 0.000 0.823 11 N CB 1.902 40.187 38.487 -0.336 0.000 1.162 11 N HN -0.064 nan 8.380 nan 0.000 0.503 12 P HA 0.040 nan 4.420 nan 0.000 0.263 12 P C -0.379 176.946 177.300 0.042 0.000 1.195 12 P CA 0.046 63.198 63.100 0.086 0.000 0.762 12 P CB 0.463 32.207 31.700 0.073 0.000 0.799 13 Q N 2.134 121.961 119.800 0.045 0.000 2.244 13 Q HA -0.031 4.311 4.340 0.004 0.000 0.278 13 Q C 1.324 177.324 176.000 0.001 0.000 1.093 13 Q CA 0.296 56.104 55.803 0.009 0.000 0.916 13 Q CB 0.280 29.018 28.738 -0.000 0.000 1.159 13 Q HN 0.325 nan 8.270 nan 0.000 0.384 14 Q N 3.246 123.042 119.800 -0.007 0.000 2.135 14 Q HA -0.249 4.094 4.340 0.004 0.000 0.204 14 Q C 1.716 177.708 176.000 -0.014 0.000 0.981 14 Q CA 1.877 57.676 55.803 -0.006 0.000 0.856 14 Q CB 0.034 28.767 28.738 -0.009 0.000 0.902 14 Q HN 0.665 nan 8.270 nan 0.000 0.425 15 R N -0.537 119.944 120.500 -0.031 0.000 2.083 15 R HA -0.136 4.207 4.340 0.004 0.000 0.237 15 R C 2.070 178.325 176.300 -0.076 0.000 1.137 15 R CA 1.627 57.697 56.100 -0.050 0.000 0.951 15 R CB -0.345 29.916 30.300 -0.066 0.000 0.851 15 R HN 0.382 nan 8.270 nan 0.000 0.434 16 L N 0.498 121.656 121.223 -0.109 0.000 2.109 16 L HA -0.144 4.198 4.340 0.004 0.000 0.207 16 L C 2.506 179.401 176.870 0.042 0.000 1.086 16 L CA 0.469 55.205 54.840 -0.173 0.000 0.760 16 L CB -0.387 41.542 42.059 -0.217 0.000 0.910 16 L HN 0.233 nan 8.230 nan 0.000 0.437 17 I N 0.594 121.188 120.570 0.041 0.000 2.127 17 I HA -0.293 3.879 4.170 0.004 0.000 0.241 17 I C 2.253 178.401 176.117 0.051 0.000 1.075 17 I CA 1.567 62.900 61.300 0.056 0.000 1.334 17 I CB -1.255 36.761 38.000 0.027 0.000 1.040 17 I HN 0.365 nan 8.210 nan 0.000 0.405 18 N N 0.802 119.520 118.700 0.029 0.000 2.166 18 N HA -0.195 4.547 4.740 0.004 0.000 0.186 18 N C 1.842 177.384 175.510 0.054 0.000 1.019 18 N CA 1.071 54.136 53.050 0.026 0.000 0.856 18 N CB -0.373 38.120 38.487 0.010 0.000 0.993 18 N HN 0.494 nan 8.380 nan 0.000 0.426 19 Q N 0.206 120.056 119.800 0.082 0.000 2.084 19 Q HA -0.007 4.335 4.340 0.004 0.000 0.202 19 Q C 2.060 178.195 176.000 0.225 0.000 0.978 19 Q CA 1.471 57.369 55.803 0.159 0.000 0.844 19 Q CB -0.139 28.703 28.738 0.174 0.000 0.898 19 Q HN 0.414 nan 8.270 nan 0.000 0.426 20 A N 0.271 123.248 122.820 0.262 0.000 1.877 20 A HA -0.148 4.174 4.320 0.004 0.000 0.216 20 A C 2.310 179.913 177.584 0.032 0.000 1.186 20 A CA 1.399 53.517 52.037 0.136 0.000 0.620 20 A CB -0.783 18.285 19.000 0.113 0.000 0.822 20 A HN 0.222 nan 8.150 nan 0.000 0.443 21 V N 0.093 120.019 119.914 0.020 0.000 2.392 21 V HA -0.265 3.858 4.120 0.004 0.000 0.249 21 V C 2.585 178.676 176.094 -0.004 0.000 1.059 21 V CA 2.483 64.774 62.300 -0.016 0.000 1.051 21 V CB -0.731 31.082 31.823 -0.017 0.000 0.658 21 V HN 0.732 nan 8.190 nan 0.000 0.455 22 E N 0.438 120.651 120.200 0.021 0.000 2.077 22 E HA -0.191 4.161 4.350 0.004 0.000 0.193 22 E C 1.978 178.586 176.600 0.013 0.000 0.989 22 E CA 1.527 57.939 56.400 0.020 0.000 0.800 22 E CB -0.332 29.390 29.700 0.038 0.000 0.746 22 E HN 0.604 nan 8.360 nan 0.000 0.452 23 I N -0.384 120.196 120.570 0.017 0.000 2.286 23 I HA -0.259 3.914 4.170 0.004 0.000 0.248 23 I C 2.089 178.194 176.117 -0.021 0.000 1.115 23 I CA 0.743 62.041 61.300 -0.004 0.000 1.392 23 I CB -0.157 37.827 38.000 -0.027 0.000 1.065 23 I HN 0.068 nan 8.210 nan 0.000 0.418 24 V N 0.714 120.610 119.914 -0.029 0.000 2.379 24 V HA -0.210 3.912 4.120 0.004 0.000 0.245 24 V C 2.478 178.553 176.094 -0.031 0.000 1.044 24 V CA 1.646 63.922 62.300 -0.040 0.000 1.036 24 V CB -0.710 31.076 31.823 -0.062 0.000 0.664 24 V HN 0.368 nan 8.190 nan 0.000 0.453 25 R N 0.311 120.798 120.500 -0.023 0.000 2.152 25 R HA -0.114 4.229 4.340 0.004 0.000 0.232 25 R C 2.000 178.293 176.300 -0.013 0.000 1.117 25 R CA 0.971 57.060 56.100 -0.017 0.000 0.981 25 R CB -0.271 30.022 30.300 -0.011 0.000 0.870 25 R HN 0.480 nan 8.270 nan 0.000 0.451 26 K N -0.279 120.115 120.400 -0.010 0.000 2.525 26 K HA 0.044 4.366 4.320 0.004 0.000 0.192 26 K C 0.733 177.326 176.600 -0.011 0.000 1.029 26 K CA 0.521 56.804 56.287 -0.007 0.000 1.029 26 K CB 0.547 33.046 32.500 -0.001 0.000 0.814 26 K HN 0.383 nan 8.250 nan 0.000 0.503 27 G N 0.856 109.645 108.800 -0.017 0.000 2.131 27 G HA2 -0.215 3.747 3.960 0.004 0.000 0.223 27 G HA3 -0.215 3.747 3.960 0.004 0.000 0.223 27 G C 0.333 175.220 174.900 -0.021 0.000 0.990 27 G CA -0.260 44.828 45.100 -0.020 0.000 0.671 27 G HN 0.485 nan 8.290 nan 0.000 0.521 28 G N -1.297 107.489 108.800 -0.023 0.000 2.562 28 G HA2 0.629 4.592 3.960 0.004 0.000 0.275 28 G HA3 0.629 4.592 3.960 0.004 0.000 0.275 28 G C -0.225 174.659 174.900 -0.027 0.000 1.196 28 G CA 0.014 45.099 45.100 -0.025 0.000 0.908 28 G HN 0.941 nan 8.290 nan 0.000 0.524 29 V N 1.284 121.183 119.914 -0.025 0.000 2.417 29 V HA 0.498 4.620 4.120 0.004 0.000 0.291 29 V C 0.278 176.361 176.094 -0.018 0.000 1.024 29 V CA -0.487 61.805 62.300 -0.014 0.000 0.861 29 V CB 1.005 32.823 31.823 -0.008 0.000 0.985 29 V HN 0.714 nan 8.190 nan 0.000 0.436 30 I N 2.737 123.312 120.570 0.008 0.000 2.846 30 I HA 0.825 4.998 4.170 0.004 0.000 0.307 30 I C -1.028 175.142 176.117 0.090 0.000 1.053 30 I CA -0.991 60.315 61.300 0.010 0.000 1.050 30 I CB 2.426 40.419 38.000 -0.012 0.000 1.239 30 I HN 0.241 nan 8.210 nan 0.000 0.439 31 V N 4.884 124.825 119.914 0.045 0.000 2.384 31 V HA 0.479 4.601 4.120 0.004 0.000 0.287 31 V C -0.870 175.319 176.094 0.157 0.000 1.020 31 V CA -0.309 62.021 62.300 0.050 0.000 0.850 31 V CB 0.996 32.776 31.823 -0.072 0.000 0.987 31 V HN 0.741 nan 8.190 nan 0.000 0.436 32 Y N 5.007 125.349 120.300 0.070 0.000 2.581 32 Y HA 0.881 5.434 4.550 0.004 0.000 0.345 32 Y C -3.040 172.900 175.900 0.067 0.000 1.036 32 Y CA -3.625 54.521 58.100 0.078 0.000 1.042 32 Y CB 1.822 40.283 38.460 0.001 0.000 1.289 32 Y HN 0.403 nan 8.280 nan 0.000 0.471 33 P HA 0.293 nan 4.420 nan 0.000 0.282 33 P C -0.646 176.491 177.300 -0.272 0.000 1.249 33 P CA -0.021 62.768 63.100 -0.518 0.000 0.806 33 P CB 2.120 33.528 31.700 -0.487 0.000 0.984 34 T N -2.395 111.943 114.554 -0.360 0.000 2.838 34 T HA 0.274 4.626 4.350 0.004 0.000 0.292 34 T C 0.968 175.558 174.700 -0.182 0.000 1.113 34 T CA -0.618 61.370 62.100 -0.187 0.000 1.008 34 T CB 0.948 69.705 68.868 -0.184 0.000 1.259 34 T HN 0.432 nan 8.240 nan 0.000 0.520 35 D N 0.094 120.428 120.400 -0.110 0.000 2.350 35 D HA -0.029 4.613 4.640 0.004 0.000 0.216 35 D C 0.435 176.666 176.300 -0.115 0.000 0.968 35 D CA 0.172 54.115 54.000 -0.095 0.000 0.894 35 D CB -0.036 40.730 40.800 -0.057 0.000 0.909 35 D HN 0.336 nan 8.370 nan 0.000 0.520 36 S N 0.322 115.940 115.700 -0.136 0.000 2.139 36 S HA 0.547 5.019 4.470 0.004 0.000 0.183 36 S C 0.287 174.804 174.600 -0.139 0.000 1.473 36 S CA -0.161 57.962 58.200 -0.128 0.000 1.263 36 S CB 0.939 64.062 63.200 -0.127 0.000 1.170 36 S HN 0.708 nan 8.310 nan 0.000 0.430 37 G N 1.273 109.973 108.800 -0.167 0.000 2.796 37 G HA2 -0.216 3.746 3.960 0.004 0.000 0.571 37 G HA3 -0.216 3.746 3.960 0.004 0.000 0.571 37 G C -0.873 173.855 174.900 -0.286 0.000 1.370 37 G CA -0.943 44.063 45.100 -0.157 0.000 0.856 37 G HN 0.370 nan 8.290 nan 0.000 0.538 38 Y N 0.195 120.401 120.300 -0.157 0.000 2.300 38 Y HA 0.542 5.094 4.550 0.004 0.000 0.328 38 Y C 1.138 176.866 175.900 -0.287 0.000 1.270 38 Y CA 1.032 58.995 58.100 -0.229 0.000 1.352 38 Y CB 1.458 39.801 38.460 -0.195 0.000 1.286 38 Y HN 1.149 nan 8.280 nan 0.000 0.536 39 A N 2.133 124.771 122.820 -0.303 0.000 2.527 39 A HA 0.785 5.107 4.320 0.004 0.000 0.293 39 A C -1.729 175.667 177.584 -0.313 0.000 1.117 39 A CA -0.849 50.952 52.037 -0.394 0.000 0.723 39 A CB 1.160 19.769 19.000 -0.650 0.000 1.313 39 A HN 0.691 nan 8.150 nan 0.000 0.411 40 L N 0.715 121.864 121.223 -0.124 0.000 2.322 40 L HA 0.734 5.076 4.340 0.004 0.000 0.279 40 L C 0.562 177.529 176.870 0.162 0.000 1.036 40 L CA -0.310 54.544 54.840 0.022 0.000 0.807 40 L CB 2.055 44.124 42.059 0.017 0.000 1.226 40 L HN 0.908 nan 8.230 nan 0.000 0.433 41 G N 1.057 110.007 108.800 0.250 0.000 2.696 41 G HA2 0.660 4.622 3.960 0.004 0.000 0.295 41 G HA3 0.660 4.622 3.960 0.004 0.000 0.295 41 G C -1.350 173.593 174.900 0.072 0.000 1.398 41 G CA -0.480 44.764 45.100 0.241 0.000 0.920 41 G HN 0.913 nan 8.290 nan 0.000 0.492 42 C N -0.081 119.226 119.300 0.011 0.000 3.320 42 C HA 0.844 5.307 4.460 0.004 0.000 0.335 42 C C -0.272 174.685 174.990 -0.056 0.000 1.430 42 C CA -1.276 57.724 59.018 -0.030 0.000 1.271 42 C CB 1.081 28.802 27.740 -0.032 0.000 1.609 42 C HN 0.975 nan 8.230 nan 0.000 0.457 43 K N 0.533 120.899 120.400 -0.057 0.000 2.355 43 K HA 0.348 4.670 4.320 0.004 0.000 0.270 43 K C 1.100 177.657 176.600 -0.070 0.000 1.003 43 K CA -0.261 55.990 56.287 -0.059 0.000 0.957 43 K CB 0.471 32.944 32.500 -0.045 0.000 0.939 43 K HN 0.671 nan 8.250 nan 0.000 0.482 44 I N 2.401 122.929 120.570 -0.070 0.000 2.163 44 I HA -0.265 3.907 4.170 0.004 0.000 0.243 44 I C 1.739 177.815 176.117 -0.068 0.000 1.085 44 I CA 1.347 62.601 61.300 -0.076 0.000 1.347 44 I CB -0.170 37.801 38.000 -0.049 0.000 1.044 44 I HN 0.712 nan 8.210 nan 0.000 0.408 45 E N 0.235 120.410 120.200 -0.042 0.000 2.476 45 E HA -0.035 4.318 4.350 0.004 0.000 0.191 45 E C 0.094 176.670 176.600 -0.040 0.000 1.064 45 E CA 0.182 56.561 56.400 -0.034 0.000 0.866 45 E CB -0.549 29.142 29.700 -0.014 0.000 0.952 45 E HN 0.361 nan 8.360 nan 0.000 0.492 46 D N 2.197 122.567 120.400 -0.050 0.000 2.393 46 D HA 0.032 4.675 4.640 0.004 0.000 0.232 46 D C 0.836 177.103 176.300 -0.054 0.000 1.192 46 D CA -0.079 53.895 54.000 -0.044 0.000 0.882 46 D CB 1.039 41.815 40.800 -0.040 0.000 1.038 46 D HN 0.020 nan 8.370 nan 0.000 0.499 47 K N 3.642 124.017 120.400 -0.042 0.000 2.026 47 K HA -0.199 4.123 4.320 0.004 0.000 0.208 47 K C 1.255 177.837 176.600 -0.029 0.000 1.048 47 K CA 1.180 57.443 56.287 -0.040 0.000 0.929 47 K CB 0.218 32.705 32.500 -0.021 0.000 0.713 47 K HN 0.207 nan 8.250 nan 0.000 0.439 48 N N 0.869 119.557 118.700 -0.020 0.000 2.061 48 N HA -0.125 4.618 4.740 0.004 0.000 0.193 48 N C 0.621 176.122 175.510 -0.015 0.000 1.030 48 N CA 1.227 54.270 53.050 -0.012 0.000 0.856 48 N CB -0.555 37.926 38.487 -0.010 0.000 1.023 48 N HN 0.361 nan 8.380 nan 0.000 0.424 52 R N 1.258 121.771 120.500 0.022 0.000 2.073 52 R HA 0.109 4.452 4.340 0.004 0.000 0.234 52 R C 2.537 178.852 176.300 0.026 0.000 1.134 52 R CA 1.662 57.772 56.100 0.016 0.000 0.952 52 R CB -0.262 30.040 30.300 0.004 0.000 0.850 52 R HN 0.121 nan 8.270 nan 0.000 0.433 53 I N 0.175 120.769 120.570 0.040 0.000 2.208 53 I HA -0.383 3.790 4.170 0.004 0.000 0.245 53 I C 2.727 178.893 176.117 0.082 0.000 1.097 53 I CA 1.016 62.351 61.300 0.059 0.000 1.363 53 I CB -0.399 37.649 38.000 0.080 0.000 1.051 53 I HN 0.355 nan 8.210 nan 0.000 0.413 54 C N 1.370 120.752 119.300 0.137 0.000 2.413 54 C HA -0.180 4.282 4.460 0.004 0.000 0.277 54 C C 3.009 178.017 174.990 0.029 0.000 1.265 54 C CA 1.250 60.342 59.018 0.123 0.000 1.752 54 C CB -1.128 26.722 27.740 0.183 0.000 1.998 54 C HN 0.387 nan 8.230 nan 0.000 0.489 55 R N -0.174 120.341 120.500 0.024 0.000 2.153 55 R HA 0.099 4.441 4.340 0.004 0.000 0.218 55 R C 1.996 178.285 176.300 -0.019 0.000 1.072 55 R CA 1.195 57.294 56.100 -0.002 0.000 0.990 55 R CB -0.186 30.115 30.300 0.002 0.000 0.889 55 R HN 0.562 nan 8.270 nan 0.000 0.452 56 I N 0.056 120.616 120.570 -0.016 0.000 2.333 56 I HA -0.172 4.001 4.170 0.004 0.000 0.246 56 I C 2.445 178.532 176.117 -0.051 0.000 1.106 56 I CA 0.917 62.198 61.300 -0.031 0.000 1.411 56 I CB -0.024 37.961 38.000 -0.025 0.000 1.082 56 I HN -0.009 nan 8.210 nan 0.000 0.420 57 R N 1.024 121.494 120.500 -0.050 0.000 2.193 57 R HA -0.031 4.311 4.340 0.004 0.000 0.213 57 R C 0.482 176.712 176.300 -0.117 0.000 1.055 57 R CA 0.550 56.597 56.100 -0.089 0.000 0.995 57 R CB -0.075 30.173 30.300 -0.086 0.000 0.893 57 R HN 0.145 nan 8.270 nan 0.000 0.459 58 Q N 0.391 120.137 119.800 -0.090 0.000 2.452 58 Q HA -0.218 4.124 4.340 0.004 0.000 0.318 58 Q C -1.010 174.905 176.000 -0.142 0.000 1.386 58 Q CA 0.645 56.391 55.803 -0.095 0.000 0.872 58 Q CB -1.935 26.751 28.738 -0.087 0.000 1.151 58 Q HN 0.436 nan 8.270 nan 0.000 0.417 59 L N 1.505 122.625 121.223 -0.171 0.000 2.584 59 L HA -0.005 4.337 4.340 0.004 0.000 0.272 59 L C -1.309 175.445 176.870 -0.195 0.000 1.195 59 L CA -0.894 53.786 54.840 -0.266 0.000 0.920 59 L CB 0.210 42.073 42.059 -0.328 0.000 1.173 59 L HN 0.055 nan 8.230 nan 0.000 0.489 60 P HA 0.001 nan 4.420 nan 0.000 0.269 60 P C -0.874 176.401 177.300 -0.041 0.000 1.215 60 P CA -0.400 62.656 63.100 -0.073 0.000 0.780 60 P CB 0.445 32.133 31.700 -0.020 0.000 0.898 61 D N 0.710 121.091 120.400 -0.032 0.000 2.450 61 D HA 0.282 4.925 4.640 0.004 0.000 0.247 61 D C 1.317 177.611 176.300 -0.010 0.000 1.162 61 D CA 1.479 55.463 54.000 -0.027 0.000 0.879 61 D CB -0.272 40.517 40.800 -0.019 0.000 1.163 61 D HN 0.617 nan 8.370 nan 0.000 0.472 62 G N 2.806 111.595 108.800 -0.018 0.000 2.217 62 G HA2 -0.305 3.658 3.960 0.004 0.000 0.246 62 G HA3 -0.305 3.658 3.960 0.004 0.000 0.246 62 G C 0.269 175.156 174.900 -0.022 0.000 0.990 62 G CA 0.338 45.428 45.100 -0.017 0.000 0.627 62 G HN 0.819 nan 8.290 nan 0.000 0.522 63 H N 1.259 120.261 119.070 -0.114 0.000 2.610 63 H HA 0.572 5.130 4.556 0.004 0.000 0.336 63 H C 0.741 175.962 175.328 -0.178 0.000 1.087 63 H CA -0.012 55.959 56.048 -0.128 0.000 1.405 63 H CB 0.403 30.079 29.762 -0.142 0.000 1.460 63 H HN 0.369 nan 8.280 nan 0.000 0.538 64 N N 2.801 121.452 118.700 -0.080 0.000 2.513 64 N HA 0.137 4.879 4.740 0.004 0.000 0.274 64 N C -0.820 174.723 175.510 0.055 0.000 1.189 64 N CA -0.305 52.736 53.050 -0.015 0.000 0.975 64 N CB 0.631 39.120 38.487 0.004 0.000 1.157 64 N HN 0.316 nan 8.380 nan 0.000 0.465 65 F N -0.128 119.878 119.950 0.093 0.000 2.390 65 F HA 0.335 4.864 4.527 0.004 0.000 0.307 65 F C 1.080 176.916 175.800 0.060 0.000 1.227 65 F CA 0.022 58.065 58.000 0.072 0.000 1.179 65 F CB 0.727 39.755 39.000 0.047 0.000 1.280 65 F HN 0.202 nan 8.300 nan 0.000 0.548 66 T N 2.251 116.975 114.554 0.283 0.000 2.876 66 T HA 0.616 4.968 4.350 0.004 0.000 0.289 66 T C -0.393 174.365 174.700 0.096 0.000 1.014 66 T CA -0.633 61.557 62.100 0.149 0.000 0.986 66 T CB 1.368 70.298 68.868 0.104 0.000 1.021 66 T HN 0.262 nan 8.240 nan 0.000 0.458 70 R N 0.557 121.067 120.500 0.018 0.000 2.075 70 R HA 0.024 4.366 4.340 0.004 0.000 0.232 70 R C 0.118 176.450 176.300 0.053 0.000 1.126 70 R CA 2.299 58.418 56.100 0.032 0.000 0.963 70 R CB 0.102 30.419 30.300 0.028 0.000 0.858 70 R HN 0.935 nan 8.270 nan 0.000 0.435 71 D N -3.630 116.811 120.400 0.068 0.000 2.713 71 D HA 0.039 4.682 4.640 0.004 0.000 0.306 71 D C 0.366 176.729 176.300 0.105 0.000 1.299 71 D CA -0.730 53.321 54.000 0.084 0.000 0.823 71 D CB 0.113 40.960 40.800 0.078 0.000 1.353 71 D HN -0.222 nan 8.370 nan 0.000 0.447 72 L N -0.227 121.066 121.223 0.116 0.000 2.131 72 L HA -0.135 4.207 4.340 0.004 0.000 0.210 72 L C 2.309 179.275 176.870 0.160 0.000 1.092 72 L CA 1.635 56.561 54.840 0.143 0.000 0.759 72 L CB -0.497 41.659 42.059 0.160 0.000 0.903 72 L HN 0.549 nan 8.230 nan 0.000 0.435 73 S N -0.013 115.770 115.700 0.138 0.000 2.348 73 S HA -0.282 4.190 4.470 0.004 0.000 0.221 73 S C 1.957 176.621 174.600 0.107 0.000 1.033 73 S CA 1.930 60.194 58.200 0.108 0.000 1.010 73 S CB -0.105 63.143 63.200 0.081 0.000 0.891 73 S HN 0.502 nan 8.310 nan 0.000 0.442 74 E N 0.329 120.601 120.200 0.120 0.000 2.077 74 E HA -0.162 4.190 4.350 0.004 0.000 0.193 74 E C 2.217 178.962 176.600 0.241 0.000 0.989 74 E CA 1.296 57.800 56.400 0.172 0.000 0.800 74 E CB -0.380 29.403 29.700 0.137 0.000 0.746 74 E HN 0.624 nan 8.360 nan 0.000 0.452 75 L N 0.494 121.823 121.223 0.175 0.000 2.042 75 L HA -0.169 4.173 4.340 0.004 0.000 0.210 75 L C 2.109 179.077 176.870 0.163 0.000 1.076 75 L CA 1.697 56.643 54.840 0.178 0.000 0.749 75 L CB -0.176 41.972 42.059 0.148 0.000 0.893 75 L HN 0.077 nan 8.230 nan 0.000 0.432 76 S N -1.052 114.720 115.700 0.121 0.000 2.547 76 S HA -0.105 4.367 4.470 0.004 0.000 0.235 76 S C 1.630 176.217 174.600 -0.022 0.000 0.980 76 S CA 1.264 59.500 58.200 0.060 0.000 0.941 76 S CB -0.209 63.031 63.200 0.067 0.000 0.763 76 S HN 0.564 nan 8.310 nan 0.000 0.532 77 T N 0.391 114.943 114.554 -0.003 0.000 2.976 77 T HA 0.069 4.421 4.350 0.004 0.000 0.257 77 T C 0.991 175.470 174.700 -0.370 0.000 1.051 77 T CA 0.761 62.749 62.100 -0.186 0.000 1.141 77 T CB -0.196 68.547 68.868 -0.209 0.000 0.881 77 T HN 0.471 nan 8.240 nan 0.000 0.461 78 Y N 2.058 122.304 120.300 -0.090 0.000 2.500 78 Y HA 0.312 4.864 4.550 0.004 0.000 0.270 78 Y C 1.301 177.120 175.900 -0.135 0.000 1.134 78 Y CA -0.529 57.514 58.100 -0.096 0.000 1.293 78 Y CB 0.279 38.717 38.460 -0.036 0.000 1.063 78 Y HN 0.137 nan 8.280 nan 0.000 0.534 79 S N -1.579 114.094 115.700 -0.045 0.000 2.588 79 S HA 0.529 5.001 4.470 0.004 0.000 0.275 79 S C -1.003 173.492 174.600 -0.175 0.000 1.130 79 S CA -0.924 57.230 58.200 -0.078 0.000 0.855 79 S CB 0.837 64.087 63.200 0.082 0.000 1.116 79 S HN -0.003 nan 8.310 nan 0.000 0.472 80 F N 1.413 121.396 119.950 0.055 0.000 2.438 80 F HA 0.471 5.000 4.527 0.003 0.000 0.360 80 F C -0.082 175.744 175.800 0.043 0.000 1.118 80 F CA -0.370 57.653 58.000 0.038 0.000 1.164 80 F CB 0.961 39.977 39.000 0.028 0.000 1.131 80 F HN 0.317 nan 8.300 nan 0.000 0.527 81 V N 4.110 124.133 119.914 0.180 0.000 2.350 81 V HA 0.227 4.349 4.120 0.004 0.000 0.285 81 V C -0.386 175.784 176.094 0.126 0.000 1.014 81 V CA -0.938 61.445 62.300 0.139 0.000 0.831 81 V CB 1.252 33.153 31.823 0.130 0.000 1.000 81 V HN 0.671 nan 8.190 nan 0.000 0.433 82 D N 2.746 123.212 120.400 0.110 0.000 2.506 82 D HA 0.189 4.831 4.640 0.004 0.000 0.272 82 D C 0.890 177.243 176.300 0.088 0.000 1.214 82 D CA -0.641 53.407 54.000 0.080 0.000 1.067 82 D CB 0.527 41.362 40.800 0.059 0.000 1.117 82 D HN 0.297 nan 8.370 nan 0.000 0.578 83 N N -1.203 117.533 118.700 0.060 0.000 2.061 83 N HA -0.161 4.581 4.740 0.004 0.000 0.193 83 N C 1.756 177.332 175.510 0.110 0.000 1.030 83 N CA 1.216 54.311 53.050 0.076 0.000 0.856 83 N CB -0.051 38.456 38.487 0.034 0.000 1.023 83 N HN 0.158 nan 8.380 nan 0.000 0.424 84 V N 1.334 121.287 119.914 0.065 0.000 2.295 84 V HA -0.226 3.896 4.120 0.004 0.000 0.246 84 V C 2.372 178.484 176.094 0.030 0.000 1.049 84 V CA 1.896 64.221 62.300 0.041 0.000 1.024 84 V CB -0.917 30.920 31.823 0.024 0.000 0.648 84 V HN 0.352 nan 8.190 nan 0.000 0.447 85 A N -0.180 122.664 122.820 0.039 0.000 1.873 85 A HA -0.297 4.026 4.320 0.004 0.000 0.218 85 A C 2.142 179.702 177.584 -0.040 0.000 1.193 85 A CA 2.321 54.355 52.037 -0.005 0.000 0.629 85 A CB -0.887 18.128 19.000 0.025 0.000 0.826 85 A HN 0.528 nan 8.150 nan 0.000 0.447 86 F N 0.408 120.313 119.950 -0.075 0.000 2.120 86 F HA -0.213 4.317 4.527 0.005 0.000 0.300 86 F C 2.402 178.150 175.800 -0.087 0.000 1.095 86 F CA 2.137 60.090 58.000 -0.078 0.000 1.249 86 F CB -0.238 38.737 39.000 -0.042 0.000 0.995 86 F HN 0.134 nan 8.300 nan 0.000 0.480 87 R N 0.082 120.587 120.500 0.008 0.000 2.091 87 R HA -0.084 4.258 4.340 0.004 0.000 0.238 87 R C 0.966 177.140 176.300 -0.209 0.000 1.136 87 R CA 0.953 57.009 56.100 -0.073 0.000 0.959 87 R CB -0.443 29.862 30.300 0.008 0.000 0.856 87 R HN 0.283 nan 8.270 nan 0.000 0.437 91 N N 1.414 120.004 118.700 -0.182 0.000 2.336 91 N HA 0.063 4.805 4.740 0.004 0.000 0.189 91 N C -0.527 174.970 175.510 -0.022 0.000 1.113 91 N CA 0.555 53.553 53.050 -0.087 0.000 0.858 91 N CB 0.317 38.751 38.487 -0.088 0.000 0.970 91 N HN 0.267 nan 8.380 nan 0.000 0.471 92 N N -0.247 118.448 118.700 -0.008 0.000 2.610 92 N HA 0.173 4.915 4.740 0.004 0.000 0.309 92 N C -1.113 174.549 175.510 0.254 0.000 1.536 92 N CA 0.005 53.131 53.050 0.127 0.000 0.954 92 N CB 1.057 39.557 38.487 0.022 0.000 1.310 92 N HN -0.172 nan 8.380 nan 0.000 0.502 93 T N 0.580 115.239 114.554 0.174 0.000 2.982 93 T HA 0.411 4.763 4.350 0.004 0.000 0.321 93 T C -2.571 172.199 174.700 0.117 0.000 1.229 93 T CA -0.915 61.295 62.100 0.183 0.000 1.044 93 T CB 2.372 71.327 68.868 0.145 0.000 1.184 93 T HN -0.004 nan 8.240 nan 0.000 0.477 94 P HA 0.741 nan 4.420 nan 0.000 0.281 94 P C 0.241 177.616 177.300 0.125 0.000 1.281 94 P CA -0.184 62.990 63.100 0.123 0.000 0.811 94 P CB 0.581 32.332 31.700 0.085 0.000 1.154 95 G N 0.769 109.629 108.800 0.099 0.000 2.781 95 G HA2 -0.226 3.736 3.960 0.004 0.000 0.683 95 G HA3 -0.226 3.736 3.960 0.004 0.000 0.683 95 G C 0.290 175.198 174.900 0.013 0.000 1.390 95 G CA -0.019 45.105 45.100 0.040 0.000 0.850 95 G HN 0.706 nan 8.290 nan 0.000 0.557 96 N N -2.239 116.378 118.700 -0.138 0.000 2.853 96 N HA -0.258 4.484 4.740 0.004 0.000 0.239 96 N C 0.235 175.359 175.510 -0.645 0.000 0.967 96 N CA 2.656 55.473 53.050 -0.390 0.000 0.973 96 N CB -1.014 37.161 38.487 -0.520 0.000 1.104 96 N HN 0.853 nan 8.380 nan 0.000 0.602 97 Y N -0.418 119.739 120.300 -0.237 0.000 2.576 97 Y HA 0.535 5.087 4.550 0.002 0.000 0.346 97 Y C 0.248 175.779 175.900 -0.615 0.000 1.018 97 Y CA -0.607 57.190 58.100 -0.504 0.000 1.050 97 Y CB 1.967 39.931 38.460 -0.827 0.000 1.280 97 Y HN -0.283 nan 8.280 nan 0.000 0.474 98 T N 2.986 117.249 114.554 -0.485 0.000 2.881 98 T HA 0.518 4.870 4.350 0.004 0.000 0.291 98 T C -1.436 172.991 174.700 -0.455 0.000 0.990 98 T CA -0.627 61.251 62.100 -0.371 0.000 0.976 98 T CB 0.114 68.882 68.868 -0.167 0.000 0.970 98 T HN 0.213 nan 8.240 nan 0.000 0.438 99 F N 2.845 122.795 119.950 -0.001 0.000 2.411 99 F HA 0.533 5.062 4.527 0.003 0.000 0.352 99 F C 0.453 176.247 175.800 -0.009 0.000 1.123 99 F CA -1.489 56.490 58.000 -0.035 0.000 1.044 99 F CB 0.660 39.643 39.000 -0.028 0.000 1.135 99 F HN 0.387 nan 8.300 nan 0.000 0.461 100 I N 5.470 126.130 120.570 0.150 0.000 2.337 100 I HA 0.300 4.472 4.170 0.004 0.000 0.291 100 I C -0.255 175.930 176.117 0.113 0.000 1.046 100 I CA 0.105 61.461 61.300 0.094 0.000 1.324 100 I CB 0.347 38.365 38.000 0.030 0.000 1.409 100 I HN 0.475 nan 8.210 nan 0.000 0.494 101 L N 5.863 127.160 121.223 0.123 0.000 2.277 101 L HA 0.543 4.885 4.340 0.004 0.000 0.254 101 L C -0.364 176.597 176.870 0.151 0.000 1.044 101 L CA -1.335 53.585 54.840 0.134 0.000 0.842 101 L CB 1.583 43.729 42.059 0.146 0.000 1.422 101 L HN 0.347 nan 8.230 nan 0.000 0.422 102 K N 1.144 121.664 120.400 0.201 0.000 2.276 102 K HA 0.349 4.672 4.320 0.004 0.000 0.283 102 K C -0.013 176.771 176.600 0.308 0.000 1.044 102 K CA -0.226 56.215 56.287 0.257 0.000 0.944 102 K CB 1.310 33.988 32.500 0.297 0.000 1.012 102 K HN 0.759 nan 8.250 nan 0.000 0.472 103 G N 1.707 110.643 108.800 0.228 0.000 2.467 103 G HA2 0.197 4.159 3.960 0.004 0.000 0.257 103 G HA3 0.197 4.159 3.960 0.004 0.000 0.257 103 G C 0.412 175.372 174.900 0.100 0.000 1.227 103 G CA -0.326 44.859 45.100 0.142 0.000 0.835 103 G HN 0.590 nan 8.290 nan 0.000 0.556 104 T N -1.249 113.203 114.554 -0.171 0.000 2.833 104 T HA 0.235 4.587 4.350 0.004 0.000 0.292 104 T C 1.617 176.271 174.700 -0.077 0.000 1.031 104 T CA -0.031 61.858 62.100 -0.351 0.000 0.937 104 T CB 1.001 69.499 68.868 -0.617 0.000 1.256 104 T HN 0.608 nan 8.240 nan 0.000 0.551 105 K N -0.070 120.292 120.400 -0.064 0.000 2.362 105 K HA -0.031 4.292 4.320 0.004 0.000 0.200 105 K C 1.317 177.889 176.600 -0.046 0.000 1.046 105 K CA 0.808 57.087 56.287 -0.014 0.000 0.952 105 K CB -0.041 32.458 32.500 -0.001 0.000 0.753 105 K HN 0.420 nan 8.250 nan 0.000 0.466 106 E N 1.278 121.404 120.200 -0.123 0.000 2.418 106 E HA 0.003 4.356 4.350 0.004 0.000 0.197 106 E C 0.125 176.736 176.600 0.017 0.000 1.026 106 E CA 0.301 56.616 56.400 -0.141 0.000 0.862 106 E CB 0.081 29.510 29.700 -0.451 0.000 0.799 106 E HN 0.108 nan 8.360 nan 0.000 0.518 107 V N 3.216 123.163 119.914 0.054 0.000 2.383 107 V HA 0.177 4.299 4.120 0.004 0.000 0.275 107 V C -2.215 173.919 176.094 0.067 0.000 1.036 107 V CA -1.963 60.404 62.300 0.113 0.000 0.889 107 V CB 1.189 33.089 31.823 0.129 0.000 0.985 107 V HN -0.084 nan 8.190 nan 0.000 0.459 108 P HA 0.074 nan 4.420 nan 0.000 0.260 108 P C 0.818 178.141 177.300 0.039 0.000 1.172 108 P CA 0.230 63.346 63.100 0.027 0.000 0.760 108 P CB 0.373 32.071 31.700 -0.003 0.000 0.773 109 R N 3.723 124.249 120.500 0.043 0.000 2.127 109 R HA -0.200 4.142 4.340 0.004 0.000 0.238 109 R C 1.985 178.325 176.300 0.066 0.000 1.134 109 R CA 1.403 57.538 56.100 0.057 0.000 0.975 109 R CB -0.463 29.866 30.300 0.049 0.000 0.865 109 R HN 0.579 nan 8.270 nan 0.000 0.447 110 R N 0.946 121.476 120.500 0.051 0.000 2.285 110 R HA -0.038 4.304 4.340 0.004 0.000 0.213 110 R C 1.601 177.968 176.300 0.111 0.000 1.068 110 R CA 1.024 57.165 56.100 0.068 0.000 1.004 110 R CB -0.311 30.010 30.300 0.036 0.000 0.873 110 R HN 0.246 nan 8.270 nan 0.000 0.467 111 L N 0.879 122.147 121.223 0.075 0.000 2.477 111 L HA 0.225 4.567 4.340 0.004 0.000 0.220 111 L C 0.756 177.800 176.870 0.290 0.000 1.106 111 L CA -0.094 54.816 54.840 0.116 0.000 0.851 111 L CB -0.034 41.990 42.059 -0.057 0.000 0.994 111 L HN 0.086 nan 8.230 nan 0.000 0.462 112 L N 0.499 121.834 121.223 0.186 0.000 2.395 112 L HA 0.155 4.497 4.340 0.004 0.000 0.269 112 L C 0.645 177.605 176.870 0.150 0.000 1.133 112 L CA -0.372 54.568 54.840 0.165 0.000 0.812 112 L CB 0.367 42.501 42.059 0.124 0.000 1.125 112 L HN 0.059 nan 8.230 nan 0.000 0.452 113 Q N 2.514 122.383 119.800 0.116 0.000 2.262 113 Q HA -0.046 4.296 4.340 0.004 0.000 0.272 113 Q C 0.963 177.000 176.000 0.061 0.000 1.076 113 Q CA 0.212 56.057 55.803 0.070 0.000 0.905 113 Q CB 1.111 29.873 28.738 0.040 0.000 1.182 113 Q HN 0.752 nan 8.270 nan 0.000 0.390 114 E N 4.090 124.323 120.200 0.056 0.000 2.113 114 E HA -0.313 4.039 4.350 0.004 0.000 0.210 114 E C 0.907 177.528 176.600 0.036 0.000 1.040 114 E CA 1.932 58.360 56.400 0.047 0.000 0.847 114 E CB -0.063 29.660 29.700 0.038 0.000 0.755 114 E HN 0.528 nan 8.360 nan 0.000 0.459 115 K N 0.376 120.792 120.400 0.027 0.000 1.970 115 K HA -0.125 4.198 4.320 0.004 0.000 0.225 115 K C 2.291 178.906 176.600 0.024 0.000 1.045 115 K CA 2.119 58.418 56.287 0.020 0.000 1.002 115 K CB -0.152 32.356 32.500 0.013 0.000 0.743 115 K HN 0.116 nan 8.250 nan 0.000 0.445 116 R N 0.887 121.403 120.500 0.026 0.000 2.310 116 R HA 0.075 4.417 4.340 0.004 0.000 0.202 116 R C -0.275 176.054 176.300 0.048 0.000 0.933 116 R CA 0.064 56.182 56.100 0.030 0.000 1.054 116 R CB 0.261 30.576 30.300 0.025 0.000 0.985 116 R HN 0.119 nan 8.270 nan 0.000 0.489 117 K N 0.982 121.418 120.400 0.059 0.000 3.077 117 K HA -0.152 4.170 4.320 0.004 0.000 0.264 117 K C -0.173 176.490 176.600 0.105 0.000 1.008 117 K CA 1.536 57.873 56.287 0.083 0.000 0.740 117 K CB -2.418 30.132 32.500 0.083 0.000 1.273 117 K HN 0.579 nan 8.250 nan 0.000 0.477 118 T N -2.354 112.256 114.554 0.093 0.000 2.922 118 T HA 0.885 5.237 4.350 0.004 0.000 0.281 118 T C 0.434 175.202 174.700 0.113 0.000 1.005 118 T CA -0.916 61.245 62.100 0.101 0.000 0.982 118 T CB 2.627 71.537 68.868 0.071 0.000 1.158 118 T HN 0.311 nan 8.240 nan 0.000 0.566 119 I N -1.013 119.625 120.570 0.114 0.000 2.842 119 I HA 0.559 4.731 4.170 0.004 0.000 0.296 119 I C 0.003 176.187 176.117 0.112 0.000 1.538 119 I CA -0.749 60.628 61.300 0.129 0.000 0.994 119 I CB 1.565 39.655 38.000 0.151 0.000 1.372 119 I HN 1.015 nan 8.210 nan 0.000 0.478 123 V N 6.430 126.397 119.914 0.088 0.000 2.313 123 V HA 0.461 4.583 4.120 0.004 0.000 0.278 123 V C -1.850 174.285 176.094 0.069 0.000 1.017 123 V CA -1.552 60.800 62.300 0.088 0.000 0.823 123 V CB 1.356 33.250 31.823 0.119 0.000 1.010 123 V HN 0.659 nan 8.190 nan 0.000 0.443 124 P HA 0.188 nan 4.420 nan 0.000 0.274 124 P C 0.434 177.759 177.300 0.042 0.000 1.231 124 P CA -0.245 62.880 63.100 0.042 0.000 0.790 124 P CB 1.508 33.246 31.700 0.062 0.000 0.951 125 S N -0.159 115.558 115.700 0.028 0.000 2.524 125 S HA 0.024 4.496 4.470 0.004 0.000 0.215 125 S C 0.775 175.390 174.600 0.025 0.000 0.986 125 S CA -0.501 57.718 58.200 0.032 0.000 0.911 125 S CB -0.641 62.577 63.200 0.030 0.000 0.805 125 S HN 0.581 nan 8.310 nan 0.000 0.501 126 N N 2.147 120.858 118.700 0.017 0.000 2.518 126 N HA 0.277 5.019 4.740 0.004 0.000 0.283 126 N C -2.487 173.043 175.510 0.032 0.000 1.119 126 N CA -1.490 51.571 53.050 0.017 0.000 0.983 126 N CB 0.986 39.469 38.487 -0.007 0.000 1.139 126 N HN -0.126 nan 8.380 nan 0.000 0.465 127 P HA -0.141 nan 4.420 nan 0.000 0.215 127 P C 1.550 178.879 177.300 0.048 0.000 1.163 127 P CA 1.387 64.515 63.100 0.047 0.000 0.894 127 P CB 0.220 31.959 31.700 0.064 0.000 0.791 128 I N -0.906 119.698 120.570 0.056 0.000 2.127 128 I HA -0.306 3.866 4.170 0.004 0.000 0.241 128 I C 2.354 178.502 176.117 0.051 0.000 1.075 128 I CA 1.756 63.093 61.300 0.062 0.000 1.334 128 I CB -0.927 37.119 38.000 0.076 0.000 1.040 128 I HN -0.074 nan 8.210 nan 0.000 0.405 129 A N -0.045 122.820 122.820 0.075 0.000 1.877 129 A HA -0.240 4.082 4.320 0.004 0.000 0.216 129 A C 2.288 179.881 177.584 0.014 0.000 1.186 129 A CA 1.431 53.517 52.037 0.082 0.000 0.620 129 A CB -0.569 18.531 19.000 0.167 0.000 0.822 129 A HN 0.402 nan 8.150 nan 0.000 0.443 130 Q N -0.595 119.221 119.800 0.027 0.000 2.096 130 Q HA -0.160 4.183 4.340 0.004 0.000 0.204 130 Q C 2.423 178.424 176.000 0.001 0.000 0.982 130 Q CA 1.719 57.531 55.803 0.016 0.000 0.850 130 Q CB -0.664 28.089 28.738 0.026 0.000 0.901 130 Q HN 0.668 nan 8.270 nan 0.000 0.422 131 A N 0.450 123.273 122.820 0.005 0.000 1.930 131 A HA -0.106 4.217 4.320 0.004 0.000 0.217 131 A C 2.247 179.818 177.584 -0.021 0.000 1.175 131 A CA 0.845 52.882 52.037 0.000 0.000 0.627 131 A CB -0.580 18.429 19.000 0.015 0.000 0.815 131 A HN 0.305 nan 8.150 nan 0.000 0.443 132 L N -0.636 120.558 121.223 -0.048 0.000 2.046 132 L HA -0.169 4.173 4.340 0.004 0.000 0.208 132 L C 2.552 179.360 176.870 -0.103 0.000 1.077 132 L CA 1.078 55.860 54.840 -0.097 0.000 0.747 132 L CB -0.487 41.450 42.059 -0.203 0.000 0.896 132 L HN 0.380 nan 8.230 nan 0.000 0.432 133 L N -0.734 120.432 121.223 -0.095 0.000 2.056 133 L HA -0.203 4.139 4.340 0.004 0.000 0.207 133 L C 2.593 179.437 176.870 -0.043 0.000 1.078 133 L CA 0.931 55.725 54.840 -0.077 0.000 0.749 133 L CB -0.458 41.567 42.059 -0.056 0.000 0.901 133 L HN 0.221 nan 8.230 nan 0.000 0.433 134 E N 0.588 120.773 120.200 -0.026 0.000 2.085 134 E HA -0.213 4.139 4.350 0.004 0.000 0.194 134 E C 2.137 178.729 176.600 -0.014 0.000 0.994 134 E CA 1.617 58.010 56.400 -0.011 0.000 0.801 134 E CB -0.135 29.564 29.700 -0.003 0.000 0.743 134 E HN 0.390 nan 8.360 nan 0.000 0.453 135 A N -0.094 122.714 122.820 -0.020 0.000 1.930 135 A HA -0.094 4.228 4.320 0.004 0.000 0.217 135 A C 2.127 179.697 177.584 -0.022 0.000 1.175 135 A CA 1.262 53.288 52.037 -0.018 0.000 0.627 135 A CB -0.549 18.441 19.000 -0.017 0.000 0.815 135 A HN 0.346 nan 8.150 nan 0.000 0.443 136 L N -0.922 120.278 121.223 -0.037 0.000 2.109 136 L HA 0.184 4.526 4.340 0.004 0.000 0.207 136 L C 1.765 178.621 176.870 -0.024 0.000 1.086 136 L CA 2.047 56.863 54.840 -0.041 0.000 0.760 136 L CB -0.540 41.477 42.059 -0.069 0.000 0.910 136 L HN 0.754 nan 8.230 nan 0.000 0.437 137 G N -0.799 107.990 108.800 -0.018 0.000 2.159 137 G HA2 -0.279 3.683 3.960 0.004 0.000 0.256 137 G HA3 -0.279 3.683 3.960 0.004 0.000 0.256 137 G C 0.157 175.064 174.900 0.012 0.000 0.977 137 G CA 0.549 45.649 45.100 0.000 0.000 0.652 137 G HN 0.650 nan 8.290 nan 0.000 0.531 138 E N -1.660 118.532 120.200 -0.012 0.000 2.439 138 E HA 0.625 4.977 4.350 0.004 0.000 0.279 138 E C -3.275 173.259 176.600 -0.110 0.000 1.077 138 E CA -2.048 54.341 56.400 -0.019 0.000 0.849 138 E CB 0.531 30.242 29.700 0.017 0.000 1.408 138 E HN 0.089 nan 8.360 nan 0.000 0.457 142 S N 1.331 117.078 115.700 0.078 0.000 2.656 142 S HA 1.002 5.474 4.470 0.004 0.000 0.273 142 S C -0.940 173.745 174.600 0.141 0.000 1.168 142 S CA -0.260 58.016 58.200 0.126 0.000 0.817 142 S CB 2.128 65.429 63.200 0.168 0.000 1.146 142 S HN 1.006 nan 8.310 nan 0.000 0.475 143 T N -1.787 112.820 114.554 0.087 0.000 2.853 143 T HA 0.694 5.046 4.350 0.004 0.000 0.311 143 T C -0.646 174.040 174.700 -0.023 0.000 1.307 143 T CA -0.691 61.442 62.100 0.055 0.000 1.019 143 T CB 1.245 70.141 68.868 0.047 0.000 1.264 143 T HN 0.438 nan 8.240 nan 0.000 0.497 144 S N 0.944 116.618 115.700 -0.044 0.000 2.593 144 S HA 0.523 4.996 4.470 0.004 0.000 0.269 144 S C 0.122 174.673 174.600 -0.082 0.000 1.334 144 S CA -0.726 57.427 58.200 -0.080 0.000 1.015 144 S CB 0.528 63.689 63.200 -0.066 0.000 0.912 144 S HN 0.744 nan 8.310 nan 0.000 0.541 148 P HA 0.104 nan 4.420 nan 0.000 0.264 148 P C 1.127 178.332 177.300 -0.159 0.000 1.156 148 P CA 1.956 64.966 63.100 -0.151 0.000 0.756 148 P CB 0.590 32.226 31.700 -0.107 0.000 0.764 149 G N 1.616 110.333 108.800 -0.139 0.000 2.507 149 G HA2 -0.323 3.639 3.960 0.004 0.000 0.240 149 G HA3 -0.323 3.639 3.960 0.004 0.000 0.240 149 G C 0.720 175.532 174.900 -0.145 0.000 1.119 149 G CA 0.544 45.575 45.100 -0.116 0.000 0.664 149 G HN 0.863 nan 8.290 nan 0.000 0.516 150 S N 0.204 115.758 115.700 -0.244 0.000 2.589 150 S HA 0.444 4.917 4.470 0.004 0.000 0.265 150 S C 1.100 175.538 174.600 -0.269 0.000 1.342 150 S CA 0.821 58.808 58.200 -0.355 0.000 1.005 150 S CB 1.027 63.699 63.200 -0.880 0.000 0.909 150 S HN 0.264 nan 8.310 nan 0.000 0.555 151 E N 0.823 120.929 120.200 -0.158 0.000 2.481 151 E HA 0.205 4.558 4.350 0.004 0.000 0.198 151 E C -0.230 176.403 176.600 0.056 0.000 1.027 151 E CA 0.020 56.410 56.400 -0.018 0.000 0.900 151 E CB 0.076 29.818 29.700 0.070 0.000 0.993 151 E HN 0.627 nan 8.360 nan 0.000 0.482 152 F N -0.295 119.640 119.950 -0.024 0.000 2.541 152 F HA 0.591 5.120 4.527 0.004 0.000 0.331 152 F C 0.525 176.309 175.800 -0.026 0.000 1.057 152 F CA -1.344 56.641 58.000 -0.025 0.000 0.975 152 F CB 0.394 39.383 39.000 -0.018 0.000 1.246 152 F HN -0.317 nan 8.300 nan 0.000 0.484 153 T N -1.134 113.531 114.554 0.185 0.000 2.922 153 T HA 0.313 4.666 4.350 0.004 0.000 0.285 153 T C -0.269 174.524 174.700 0.156 0.000 1.005 153 T CA -0.898 61.251 62.100 0.082 0.000 1.061 153 T CB 1.123 70.016 68.868 0.042 0.000 1.007 153 T HN 0.648 nan 8.240 nan 0.000 0.502 154 E N 1.036 121.287 120.200 0.085 0.000 2.398 154 E HA 0.198 4.550 4.350 0.004 0.000 0.263 154 E C 0.550 177.266 176.600 0.194 0.000 1.046 154 E CA 0.114 56.573 56.400 0.099 0.000 0.908 154 E CB 1.275 30.976 29.700 0.002 0.000 0.963 154 E HN 0.900 nan 8.360 nan 0.000 0.431 155 S N 0.422 116.231 115.700 0.181 0.000 2.820 155 S HA 0.041 4.513 4.470 0.004 0.000 0.265 155 S C -0.099 174.593 174.600 0.153 0.000 1.043 155 S CA -0.491 57.865 58.200 0.260 0.000 1.245 155 S CB 0.574 63.877 63.200 0.172 0.000 1.187 155 S HN 0.374 nan 8.310 nan 0.000 0.673 156 D N 2.256 122.645 120.400 -0.018 0.000 2.440 156 D HA 0.434 5.076 4.640 0.004 0.000 0.239 156 D C -2.197 173.887 176.300 -0.361 0.000 1.084 156 D CA -2.041 51.877 54.000 -0.137 0.000 0.843 156 D CB 2.248 43.111 40.800 0.105 0.000 1.097 156 D HN -0.109 nan 8.370 nan 0.000 0.531 157 P HA -0.147 nan 4.420 nan 0.000 0.216 157 P C 1.073 178.312 177.300 -0.101 0.000 1.153 157 P CA 1.007 63.801 63.100 -0.510 0.000 0.858 157 P CB 0.560 31.837 31.700 -0.705 0.000 0.789 158 E N -0.161 120.013 120.200 -0.043 0.000 2.047 158 E HA -0.179 4.173 4.350 0.004 0.000 0.191 158 E C 2.000 178.583 176.600 -0.029 0.000 0.987 158 E CA 1.204 57.599 56.400 -0.008 0.000 0.799 158 E CB -0.707 29.030 29.700 0.062 0.000 0.752 158 E HN 0.427 nan 8.360 nan 0.000 0.449 159 E N 0.504 120.693 120.200 -0.018 0.000 2.085 159 E HA -0.157 4.195 4.350 0.004 0.000 0.194 159 E C 2.265 178.833 176.600 -0.054 0.000 0.994 159 E CA 0.835 57.224 56.400 -0.019 0.000 0.801 159 E CB -0.182 29.522 29.700 0.007 0.000 0.743 159 E HN 0.230 nan 8.360 nan 0.000 0.453 160 I N 0.967 121.473 120.570 -0.106 0.000 2.226 160 I HA -0.294 3.878 4.170 0.004 0.000 0.245 160 I C 2.569 178.642 176.117 -0.073 0.000 1.100 160 I CA 1.119 62.341 61.300 -0.129 0.000 1.374 160 I CB -0.195 37.646 38.000 -0.265 0.000 1.057 160 I HN 0.040 nan 8.210 nan 0.000 0.413 161 K N 0.875 121.254 120.400 -0.034 0.000 2.057 161 K HA -0.220 4.102 4.320 0.004 0.000 0.207 161 K C 1.656 178.231 176.600 -0.043 0.000 1.049 161 K CA 1.839 58.118 56.287 -0.013 0.000 0.931 161 K CB 0.004 32.461 32.500 -0.071 0.000 0.714 161 K HN 0.234 nan 8.250 nan 0.000 0.440 162 D N -0.165 120.206 120.400 -0.048 0.000 2.178 162 D HA -0.157 4.485 4.640 0.004 0.000 0.202 162 D C 1.908 178.189 176.300 -0.033 0.000 0.974 162 D CA 0.932 54.908 54.000 -0.039 0.000 0.841 162 D CB -0.048 40.733 40.800 -0.030 0.000 0.953 162 D HN 0.268 nan 8.370 nan 0.000 0.478 163 R N 0.058 120.536 120.500 -0.037 0.000 2.127 163 R HA 0.090 4.432 4.340 0.004 0.000 0.217 163 R C 1.284 177.562 176.300 -0.037 0.000 1.074 163 R CA 0.526 56.604 56.100 -0.036 0.000 0.991 163 R CB 0.204 30.479 30.300 -0.042 0.000 0.895 163 R HN 0.155 nan 8.270 nan 0.000 0.450 164 L N -0.254 120.945 121.223 -0.039 0.000 3.184 164 L HA 0.247 4.589 4.340 0.004 0.000 0.283 164 L C 1.432 178.286 176.870 -0.026 0.000 1.218 164 L CA -0.169 54.650 54.840 -0.036 0.000 1.028 164 L CB 0.620 42.652 42.059 -0.045 0.000 1.400 164 L HN 0.138 nan 8.230 nan 0.000 0.591 165 E N 1.732 121.919 120.200 -0.021 0.000 2.187 165 E HA -0.234 4.118 4.350 0.004 0.000 0.199 165 E C 1.174 177.766 176.600 -0.013 0.000 1.004 165 E CA 1.401 57.794 56.400 -0.012 0.000 0.813 165 E CB 0.264 29.951 29.700 -0.020 0.000 0.736 165 E HN 0.428 nan 8.360 nan 0.000 0.468 166 K N -0.660 119.731 120.400 -0.016 0.000 2.397 166 K HA 0.098 4.420 4.320 0.004 0.000 0.202 166 K C 1.147 177.738 176.600 -0.015 0.000 1.022 166 K CA -0.007 56.272 56.287 -0.014 0.000 1.141 166 K CB 0.584 33.076 32.500 -0.013 0.000 0.857 166 K HN 0.128 nan 8.250 nan 0.000 0.514 167 Q N 0.097 119.886 119.800 -0.019 0.000 2.280 167 Q HA 0.082 4.425 4.340 0.004 0.000 0.244 167 Q C 0.355 176.343 176.000 -0.021 0.000 0.847 167 Q CA -0.016 55.775 55.803 -0.019 0.000 0.945 167 Q CB 1.346 30.070 28.738 -0.022 0.000 1.115 167 Q HN 0.117 nan 8.270 nan 0.000 0.513 168 V N -2.747 117.151 119.914 -0.026 0.000 2.960 168 V HA 0.386 4.508 4.120 0.004 0.000 0.315 168 V C -0.030 176.041 176.094 -0.039 0.000 1.087 168 V CA -0.830 61.450 62.300 -0.032 0.000 0.982 168 V CB 2.010 33.810 31.823 -0.039 0.000 1.039 168 V HN -0.033 nan 8.190 nan 0.000 0.437 169 D N 0.533 120.904 120.400 -0.049 0.000 2.333 169 D HA 0.215 4.857 4.640 0.004 0.000 0.208 169 D C 0.002 176.235 176.300 -0.112 0.000 0.984 169 D CA 1.091 55.055 54.000 -0.061 0.000 0.873 169 D CB 1.235 42.005 40.800 -0.051 0.000 0.935 169 D HN 0.427 nan 8.370 nan 0.000 0.521 170 L N 0.241 121.378 121.223 -0.142 0.000 2.556 170 L HA 0.432 4.774 4.340 0.004 0.000 0.257 170 L C -2.118 174.619 176.870 -0.223 0.000 0.955 170 L CA -0.614 54.071 54.840 -0.259 0.000 0.850 170 L CB 2.522 44.353 42.059 -0.380 0.000 1.398 170 L HN -0.248 nan 8.230 nan 0.000 0.412 171 I N 5.049 125.438 120.570 -0.302 0.000 2.478 171 I HA 0.449 4.621 4.170 0.004 0.000 0.287 171 I C -0.842 174.946 176.117 -0.547 0.000 1.042 171 I CA -0.412 60.691 61.300 -0.327 0.000 1.067 171 I CB 1.970 39.834 38.000 -0.226 0.000 1.233 171 I HN 0.477 nan 8.210 nan 0.000 0.431 172 I N 5.508 125.871 120.570 -0.346 0.000 2.307 172 I HA 0.178 4.350 4.170 0.004 0.000 0.289 172 I C 0.086 176.068 176.117 -0.224 0.000 1.021 172 I CA -0.564 60.589 61.300 -0.245 0.000 1.224 172 I CB 0.619 38.622 38.000 0.004 0.000 1.376 172 I HN 0.523 nan 8.210 nan 0.000 0.470 173 H N 6.424 125.155 119.070 -0.565 0.000 3.015 173 H HA 0.219 4.778 4.556 0.004 0.000 0.268 173 H C 0.559 175.833 175.328 -0.089 0.000 1.113 173 H CA -0.405 55.395 56.048 -0.414 0.000 1.479 173 H CB 1.074 30.449 29.762 -0.645 0.000 1.493 173 H HN 0.755 nan 8.280 nan 0.000 0.486 174 G N 2.930 111.892 108.800 0.270 0.000 3.899 174 G HA2 0.448 4.410 3.960 0.004 0.000 0.293 174 G HA3 0.448 4.410 3.960 0.004 0.000 0.293 174 G C 0.354 175.345 174.900 0.151 0.000 1.054 174 G CA 0.108 45.324 45.100 0.192 0.000 0.846 174 G HN 1.001 nan 8.290 nan 0.000 0.525 175 G N -0.519 108.428 108.800 0.246 0.000 2.612 175 G HA2 -0.096 3.867 3.960 0.004 0.000 0.686 175 G HA3 -0.096 3.867 3.960 0.004 0.000 0.686 175 G C -0.968 173.886 174.900 -0.075 0.000 1.274 175 G CA -1.128 44.074 45.100 0.169 0.000 0.849 175 G HN 0.253 nan 8.290 nan 0.000 0.595 176 Y N 0.724 121.085 120.300 0.102 0.000 2.504 176 Y HA 0.541 5.093 4.550 0.003 0.000 0.351 176 Y C 1.521 177.451 175.900 0.050 0.000 0.988 176 Y CA -0.417 57.730 58.100 0.080 0.000 1.239 176 Y CB 0.471 38.971 38.460 0.067 0.000 1.128 176 Y HN 0.527 nan 8.280 nan 0.000 0.525 177 L N 1.906 123.191 121.223 0.103 0.000 2.569 177 L HA 0.651 4.993 4.340 0.004 0.000 0.247 177 L C 1.195 178.087 176.870 0.037 0.000 1.135 177 L CA -1.077 53.765 54.840 0.004 0.000 0.812 177 L CB 0.249 42.206 42.059 -0.170 0.000 1.431 177 L HN 0.642 nan 8.230 nan 0.000 0.499 178 G N -1.026 107.768 108.800 -0.010 0.000 2.616 178 G HA2 0.301 4.263 3.960 0.004 0.000 0.268 178 G HA3 0.301 4.263 3.960 0.004 0.000 0.268 178 G C 0.026 174.937 174.900 0.018 0.000 1.213 178 G CA -0.281 44.818 45.100 -0.002 0.000 0.926 178 G HN 0.735 nan 8.290 nan 0.000 0.523 179 Q N -1.321 118.491 119.800 0.020 0.000 2.280 179 Q HA 0.119 4.461 4.340 0.004 0.000 0.228 179 Q C 0.456 176.505 176.000 0.081 0.000 0.857 179 Q CA -0.224 55.623 55.803 0.073 0.000 0.939 179 Q CB 0.647 29.402 28.738 0.028 0.000 1.114 179 Q HN 0.371 nan 8.270 nan 0.000 0.514 180 K N 3.401 123.813 120.400 0.020 0.000 2.349 180 K HA 0.129 4.451 4.320 0.004 0.000 0.288 180 K C -2.322 174.268 176.600 -0.018 0.000 1.058 180 K CA -1.959 54.333 56.287 0.007 0.000 0.953 180 K CB 0.596 33.081 32.500 -0.025 0.000 0.997 180 K HN -0.109 nan 8.250 nan 0.000 0.477 181 P HA 0.025 nan 4.420 nan 0.000 0.275 181 P C -0.617 176.630 177.300 -0.089 0.000 1.266 181 P CA -0.457 62.617 63.100 -0.043 0.000 0.793 181 P CB 0.290 31.977 31.700 -0.021 0.000 1.074 182 T N -2.602 111.884 114.554 -0.114 0.000 2.856 182 T HA 0.119 4.471 4.350 0.004 0.000 0.306 182 T C 0.340 174.935 174.700 -0.175 0.000 1.062 182 T CA -0.173 61.819 62.100 -0.180 0.000 1.083 182 T CB -0.660 68.100 68.868 -0.179 0.000 0.984 182 T HN 0.287 nan 8.240 nan 0.000 0.542 183 T N 1.978 116.378 114.554 -0.256 0.000 2.817 183 T HA 0.440 4.792 4.350 0.004 0.000 0.293 183 T C -0.175 174.447 174.700 -0.130 0.000 0.964 183 T CA -0.546 61.455 62.100 -0.164 0.000 1.085 183 T CB 0.575 69.345 68.868 -0.164 0.000 0.921 183 T HN 0.561 nan 8.240 nan 0.000 0.502 184 V N 5.914 125.762 119.914 -0.109 0.000 2.370 184 V HA 0.415 4.538 4.120 0.004 0.000 0.279 184 V C -0.232 175.787 176.094 -0.126 0.000 1.029 184 V CA -0.808 61.413 62.300 -0.132 0.000 0.870 184 V CB 1.118 32.873 31.823 -0.113 0.000 0.984 184 V HN 0.690 nan 8.190 nan 0.000 0.451 185 I N 3.845 124.323 120.570 -0.155 0.000 2.389 185 I HA 0.385 4.557 4.170 0.004 0.000 0.288 185 I C -0.122 175.988 176.117 -0.012 0.000 0.999 185 I CA -0.500 60.717 61.300 -0.139 0.000 1.129 185 I CB 1.693 39.470 38.000 -0.373 0.000 1.288 185 I HN 0.566 nan 8.210 nan 0.000 0.444 186 D N 6.853 127.246 120.400 -0.010 0.000 2.277 186 D HA 0.275 4.917 4.640 0.004 0.000 0.249 186 D C 0.231 176.557 176.300 0.043 0.000 1.134 186 D CA -0.082 53.930 54.000 0.020 0.000 0.863 186 D CB 1.401 42.202 40.800 0.002 0.000 1.143 186 D HN 0.461 nan 8.370 nan 0.000 0.458 187 L N 3.174 124.435 121.223 0.062 0.000 2.959 187 L HA 0.057 4.399 4.340 0.004 0.000 0.259 187 L C 2.080 178.981 176.870 0.052 0.000 1.185 187 L CA -0.023 54.851 54.840 0.057 0.000 0.998 187 L CB 0.378 42.462 42.059 0.042 0.000 1.337 187 L HN 0.444 nan 8.230 nan 0.000 0.555 188 T N -4.647 109.937 114.554 0.050 0.000 2.951 188 T HA -0.001 4.352 4.350 0.004 0.000 0.268 188 T C 0.575 175.293 174.700 0.030 0.000 1.073 188 T CA 0.527 62.654 62.100 0.045 0.000 1.134 188 T CB -0.011 68.882 68.868 0.043 0.000 0.884 188 T HN 0.125 nan 8.240 nan 0.000 0.479 189 D N 0.665 121.082 120.400 0.028 0.000 2.487 189 D HA 0.332 4.975 4.640 0.004 0.000 0.262 189 D C 0.735 177.050 176.300 0.024 0.000 1.130 189 D CA -0.746 53.266 54.000 0.021 0.000 1.038 189 D CB 0.972 41.783 40.800 0.018 0.000 1.142 189 D HN -0.102 nan 8.370 nan 0.000 0.575 190 D N -0.660 119.751 120.400 0.019 0.000 2.263 190 D HA -0.056 4.586 4.640 0.004 0.000 0.208 190 D C -0.061 176.254 176.300 0.026 0.000 0.971 190 D CA 1.136 55.148 54.000 0.019 0.000 0.867 190 D CB 0.126 40.934 40.800 0.013 0.000 0.929 190 D HN 0.162 nan 8.370 nan 0.000 0.492 191 T N 2.275 116.846 114.554 0.030 0.000 2.815 191 T HA 0.339 4.691 4.350 0.004 0.000 0.289 191 T C -2.529 172.201 174.700 0.051 0.000 1.000 191 T CA -1.441 60.682 62.100 0.038 0.000 0.958 191 T CB 2.325 71.212 68.868 0.032 0.000 0.944 191 T HN -0.189 nan 8.240 nan 0.000 0.442 192 P HA 0.161 nan 4.420 nan 0.000 0.264 192 P C -0.946 176.398 177.300 0.074 0.000 1.183 192 P CA -0.244 62.914 63.100 0.097 0.000 0.763 192 P CB 0.452 32.266 31.700 0.190 0.000 0.807 193 V N 4.604 124.544 119.914 0.044 0.000 2.448 193 V HA 0.150 4.273 4.120 0.004 0.000 0.295 193 V C 0.131 176.229 176.094 0.006 0.000 1.025 193 V CA -0.763 61.553 62.300 0.027 0.000 0.859 193 V CB 2.182 34.013 31.823 0.013 0.000 0.988 193 V HN 0.207 nan 8.190 nan 0.000 0.431 194 V N 6.446 126.369 119.914 0.015 0.000 2.370 194 V HA 0.063 4.186 4.120 0.004 0.000 0.257 194 V C 1.105 177.190 176.094 -0.015 0.000 1.064 194 V CA 0.310 62.610 62.300 -0.001 0.000 0.975 194 V CB 1.015 32.855 31.823 0.029 0.000 1.067 194 V HN 0.780 nan 8.190 nan 0.000 0.485 195 V N 4.827 124.718 119.914 -0.039 0.000 2.488 195 V HA 0.078 4.201 4.120 0.004 0.000 0.246 195 V C 1.042 177.111 176.094 -0.043 0.000 1.046 195 V CA 1.268 63.538 62.300 -0.050 0.000 1.053 195 V CB -0.295 31.478 31.823 -0.085 0.000 0.679 195 V HN 0.850 nan 8.190 nan 0.000 0.458 196 R N 0.470 120.944 120.500 -0.042 0.000 2.535 196 R HA 0.285 4.627 4.340 0.004 0.000 0.274 196 R C -0.997 175.286 176.300 -0.028 0.000 1.090 196 R CA -0.482 55.601 56.100 -0.029 0.000 0.930 196 R CB 1.710 31.992 30.300 -0.031 0.000 1.223 196 R HN 0.297 nan 8.270 nan 0.000 0.441 197 E N 3.054 123.247 120.200 -0.013 0.000 2.001 197 E HA 0.319 4.671 4.350 0.004 0.000 0.279 197 E C -0.495 176.089 176.600 -0.028 0.000 1.045 197 E CA -0.293 56.101 56.400 -0.010 0.000 0.833 197 E CB 0.957 30.663 29.700 0.009 0.000 1.077 197 E HN 0.748 nan 8.360 nan 0.000 0.397 198 G N 1.991 110.753 108.800 -0.063 0.000 3.134 198 G HA2 0.126 4.088 3.960 0.004 0.000 0.158 198 G HA3 0.126 4.088 3.960 0.004 0.000 0.158 198 G C 0.953 175.789 174.900 -0.106 0.000 1.334 198 G CA 0.105 45.156 45.100 -0.082 0.000 1.001 198 G HN 0.434 nan 8.290 nan 0.000 0.600 199 V N -0.838 118.987 119.914 -0.148 0.000 2.626 199 V HA 0.223 4.345 4.120 0.004 0.000 0.252 199 V C 1.540 177.502 176.094 -0.220 0.000 1.067 199 V CA 0.881 63.089 62.300 -0.154 0.000 1.081 199 V CB -1.430 30.302 31.823 -0.150 0.000 0.686 199 V HN 0.634 nan 8.190 nan 0.000 0.468 200 G N 1.028 109.584 108.800 -0.406 0.000 2.380 200 G HA2 0.304 4.267 3.960 0.004 0.000 0.262 200 G HA3 0.304 4.267 3.960 0.004 0.000 0.262 200 G C -0.675 174.149 174.900 -0.127 0.000 1.243 200 G CA -0.033 44.684 45.100 -0.639 0.000 0.865 200 G HN 0.354 nan 8.290 nan 0.000 0.513 201 D N 1.007 121.473 120.400 0.110 0.000 2.458 201 D HA -0.001 4.641 4.640 0.004 0.000 0.243 201 D C 1.587 178.132 176.300 0.408 0.000 1.146 201 D CA -0.126 54.006 54.000 0.220 0.000 0.877 201 D CB 1.500 42.419 40.800 0.198 0.000 1.176 201 D HN 0.203 nan 8.370 nan 0.000 0.461 202 V N 1.635 121.726 119.914 0.295 0.000 3.406 202 V HA 0.014 4.136 4.120 0.004 0.000 0.263 202 V C 1.922 178.215 176.094 0.332 0.000 1.172 202 V CA 0.553 63.075 62.300 0.370 0.000 1.140 202 V CB -0.566 31.384 31.823 0.213 0.000 0.784 202 V HN 0.404 nan 8.190 nan 0.000 0.467 203 K N 1.341 121.860 120.400 0.198 0.000 2.044 203 K HA -0.112 4.210 4.320 0.004 0.000 0.210 203 K C -0.070 176.534 176.600 0.007 0.000 1.049 203 K CA 2.218 58.562 56.287 0.094 0.000 0.927 203 K CB -1.587 30.947 32.500 0.056 0.000 0.713 203 K HN 0.470 nan 8.250 nan 0.000 0.443 204 P HA -0.141 nan 4.420 nan 0.000 0.223 204 P C 0.285 177.193 177.300 -0.654 0.000 1.144 204 P CA 1.142 63.965 63.100 -0.462 0.000 0.783 204 P CB 0.068 31.337 31.700 -0.720 0.000 0.771 205 F N -2.289 117.669 119.950 0.014 0.000 2.647 205 F HA 0.254 4.783 4.527 0.002 0.000 0.300 205 F C 1.012 176.823 175.800 0.019 0.000 1.106 205 F CA -0.299 57.708 58.000 0.010 0.000 1.313 205 F CB -0.310 38.709 39.000 0.030 0.000 1.007 205 F HN -0.210 nan 8.300 nan 0.000 0.536 206 L N 0.000 121.289 121.223 0.110 0.000 2.949 206 L HA 0.000 4.342 4.340 0.004 0.000 0.249 206 L CA 0.000 54.889 54.840 0.082 0.000 0.813 206 L CB 0.000 42.104 42.059 0.075 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502