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 1x25_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMETVFTEK APKPVGPYSQ AIKVGNTLYV SGQIPIDPRT NEIVKGDIKV DATA SEQUENCE QTRQVLDNIK EIVKAAGFSL SDVAMAFVFL KDMNMFNDFN SVYAEYFKDK DATA SEQUENCE PPARVTVEVS RLPKDALIEI AVICSK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.510 174.600 -0.150 0.000 1.055 -1 S CA 0.000 58.109 58.200 -0.151 0.000 1.107 -1 S CB 0.000 63.036 63.200 -0.273 0.000 0.593 0 H N 1.254 120.350 119.070 0.043 0.000 2.547 0 H HA 0.401 4.959 4.556 0.003 0.000 0.266 0 H C 0.885 176.254 175.328 0.068 0.000 0.988 0 H CA 0.590 56.671 56.048 0.054 0.000 1.147 0 H CB 0.079 29.875 29.762 0.056 0.000 1.365 0 H HN 0.329 nan 8.280 nan 0.000 0.589 1 M N 2.082 121.762 119.600 0.133 0.000 2.217 1 M HA 0.043 4.525 4.480 0.004 0.000 0.352 1 M C -0.793 175.566 176.300 0.100 0.000 1.376 1 M CA 0.589 55.957 55.300 0.114 0.000 1.107 1 M CB 0.430 33.073 32.600 0.073 0.000 1.723 1 M HN 0.165 nan 8.290 nan 0.000 0.461 2 E N 2.850 123.117 120.200 0.111 0.000 2.248 2 E HA 0.311 4.663 4.350 0.004 0.000 0.267 2 E C -1.021 175.634 176.600 0.090 0.000 0.877 2 E CA -0.753 55.705 56.400 0.096 0.000 0.759 2 E CB 2.155 31.921 29.700 0.110 0.000 1.182 2 E HN 0.554 nan 8.360 nan 0.000 0.418 3 T N 1.663 116.262 114.554 0.075 0.000 2.907 3 T HA 0.217 4.569 4.350 0.004 0.000 0.298 3 T C -0.253 174.506 174.700 0.099 0.000 1.017 3 T CA -0.301 61.845 62.100 0.076 0.000 1.118 3 T CB 0.563 69.463 68.868 0.052 0.000 0.948 3 T HN 0.085 nan 8.240 nan 0.000 0.531 4 V N 4.628 124.607 119.914 0.109 0.000 2.459 4 V HA 0.638 4.760 4.120 0.004 0.000 0.295 4 V C -0.690 175.514 176.094 0.184 0.000 1.029 4 V CA -0.823 61.550 62.300 0.121 0.000 0.874 4 V CB 1.204 33.076 31.823 0.082 0.000 0.985 4 V HN 0.795 nan 8.190 nan 0.000 0.438 5 F N 3.445 123.405 119.950 0.017 0.000 2.561 5 F HA 0.703 5.232 4.527 0.003 0.000 0.313 5 F C -0.372 175.437 175.800 0.015 0.000 1.126 5 F CA -0.149 57.855 58.000 0.006 0.000 0.918 5 F CB 2.186 41.180 39.000 -0.010 0.000 1.199 5 F HN 0.502 nan 8.300 nan 0.000 0.444 6 T N 4.137 118.098 114.554 -0.988 0.000 2.886 6 T HA 0.301 4.654 4.350 0.004 0.000 0.292 6 T C 0.397 174.436 174.700 -1.102 0.000 1.012 6 T CA -0.421 61.175 62.100 -0.841 0.000 0.982 6 T CB 1.448 70.117 68.868 -0.331 0.000 1.018 6 T HN 0.793 nan 8.240 nan 0.000 0.451 7 E N 2.065 121.847 120.200 -0.695 0.000 2.409 7 E HA -0.028 4.324 4.350 0.004 0.000 0.198 7 E C 1.235 177.733 176.600 -0.170 0.000 1.024 7 E CA 0.605 56.824 56.400 -0.302 0.000 0.861 7 E CB 0.203 29.867 29.700 -0.061 0.000 0.788 7 E HN 0.582 nan 8.360 nan 0.000 0.521 8 K N 0.395 120.687 120.400 -0.181 0.000 2.487 8 K HA 0.140 4.462 4.320 0.004 0.000 0.192 8 K C 0.269 176.826 176.600 -0.072 0.000 1.027 8 K CA -0.033 56.197 56.287 -0.094 0.000 1.054 8 K CB 0.584 33.041 32.500 -0.072 0.000 0.824 8 K HN -0.018 nan 8.250 nan 0.000 0.510 9 A N 1.424 124.183 122.820 -0.102 0.000 2.527 9 A HA 0.532 4.854 4.320 0.004 0.000 0.293 9 A C -2.821 174.759 177.584 -0.006 0.000 1.117 9 A CA -1.934 50.080 52.037 -0.039 0.000 0.723 9 A CB 0.976 19.956 19.000 -0.033 0.000 1.313 9 A HN -0.172 nan 8.150 nan 0.000 0.411 10 P HA 0.054 nan 4.420 nan 0.000 0.262 10 P C -0.667 176.715 177.300 0.136 0.000 1.182 10 P CA 0.190 63.344 63.100 0.090 0.000 0.761 10 P CB 0.336 32.099 31.700 0.106 0.000 0.795 11 K N 6.134 126.629 120.400 0.158 0.000 2.379 11 K HA 0.147 4.469 4.320 0.004 0.000 0.284 11 K C -2.013 174.652 176.600 0.108 0.000 1.044 11 K CA -1.675 54.751 56.287 0.231 0.000 0.974 11 K CB -0.133 32.485 32.500 0.196 0.000 0.962 11 K HN 0.315 nan 8.250 nan 0.000 0.474 12 P HA -0.056 nan 4.420 nan 0.000 0.263 12 P C -0.695 176.477 177.300 -0.213 0.000 1.195 12 P CA -0.191 62.688 63.100 -0.368 0.000 0.762 12 P CB 0.549 31.785 31.700 -0.773 0.000 0.799 13 V N 1.064 120.956 119.914 -0.036 0.000 2.293 13 V HA 0.861 4.983 4.120 0.004 0.000 0.275 13 V C 0.427 176.579 176.094 0.097 0.000 1.021 13 V CA 0.173 62.488 62.300 0.024 0.000 0.815 13 V CB 0.271 32.137 31.823 0.072 0.000 1.025 13 V HN 1.005 nan 8.190 nan 0.000 0.448 14 G N 5.110 113.910 108.800 0.001 0.000 2.331 14 G HA2 0.069 4.031 3.960 0.004 0.000 0.479 14 G HA3 0.069 4.031 3.960 0.004 0.000 0.479 14 G C -2.934 171.993 174.900 0.045 0.000 1.262 14 G CA -0.288 44.856 45.100 0.074 0.000 1.029 14 G HN 0.750 nan 8.290 nan 0.000 0.487 15 P HA 0.409 nan 4.420 nan 0.000 0.220 15 P C -1.047 176.371 177.300 0.197 0.000 1.806 15 P CA 0.210 63.364 63.100 0.091 0.000 0.976 15 P CB -1.061 30.678 31.700 0.066 0.000 1.952 16 Y N -2.521 117.775 120.300 -0.007 0.000 2.609 16 Y HA 0.678 5.229 4.550 0.003 0.000 0.336 16 Y C -0.926 174.986 175.900 0.020 0.000 1.129 16 Y CA -1.269 56.832 58.100 0.002 0.000 1.040 16 Y CB 0.537 38.998 38.460 0.001 0.000 1.310 16 Y HN -0.200 nan 8.280 nan 0.000 0.460 17 S N 1.688 117.418 115.700 0.051 0.000 2.549 17 S HA 0.213 4.685 4.470 0.004 0.000 0.297 17 S C 0.501 175.176 174.600 0.126 0.000 1.115 17 S CA -0.854 57.350 58.200 0.007 0.000 1.059 17 S CB 1.776 65.007 63.200 0.052 0.000 1.046 17 S HN 0.876 nan 8.310 nan 0.000 0.506 18 Q N 0.716 120.585 119.800 0.115 0.000 2.112 18 Q HA -0.032 4.310 4.340 0.004 0.000 0.206 18 Q C 0.524 176.609 176.000 0.141 0.000 0.987 18 Q CA 1.345 57.246 55.803 0.163 0.000 0.858 18 Q CB -0.012 28.803 28.738 0.128 0.000 0.905 18 Q HN 0.757 nan 8.270 nan 0.000 0.420 19 A N -0.546 122.342 122.820 0.113 0.000 2.610 19 A HA 0.601 4.923 4.320 0.004 0.000 0.291 19 A C -1.614 176.027 177.584 0.095 0.000 1.086 19 A CA -0.721 51.372 52.037 0.094 0.000 0.677 19 A CB 1.511 20.533 19.000 0.037 0.000 1.278 19 A HN 0.075 nan 8.150 nan 0.000 0.414 20 I N 1.350 121.988 120.570 0.112 0.000 2.466 20 I HA 0.407 4.579 4.170 0.004 0.000 0.289 20 I C -0.139 176.058 176.117 0.135 0.000 1.026 20 I CA -0.307 61.071 61.300 0.130 0.000 1.078 20 I CB 1.602 39.688 38.000 0.144 0.000 1.249 20 I HN 0.818 nan 8.210 nan 0.000 0.429 21 K N 6.038 126.504 120.400 0.110 0.000 2.206 21 K HA 0.683 5.005 4.320 0.004 0.000 0.264 21 K C -1.541 175.160 176.600 0.167 0.000 0.967 21 K CA -0.399 55.951 56.287 0.106 0.000 0.844 21 K CB 1.648 34.233 32.500 0.142 0.000 1.099 21 K HN 0.383 nan 8.250 nan 0.000 0.441 22 V N 4.798 124.824 119.914 0.186 0.000 2.398 22 V HA 0.334 4.456 4.120 0.004 0.000 0.282 22 V C 0.794 176.996 176.094 0.180 0.000 1.014 22 V CA -0.030 62.389 62.300 0.198 0.000 0.838 22 V CB 0.317 32.278 31.823 0.230 0.000 1.018 22 V HN 1.200 nan 8.190 nan 0.000 0.432 23 G N 5.240 114.133 108.800 0.155 0.000 2.660 23 G HA2 -0.348 3.614 3.960 0.004 0.000 0.321 23 G HA3 -0.348 3.614 3.960 0.004 0.000 0.321 23 G C 0.705 175.711 174.900 0.177 0.000 1.246 23 G CA 0.902 46.067 45.100 0.108 0.000 1.000 23 G HN 0.625 nan 8.290 nan 0.000 0.550 24 N N 1.805 120.590 118.700 0.141 0.000 2.370 24 N HA 0.202 4.944 4.740 0.004 0.000 0.198 24 N C 0.156 175.878 175.510 0.355 0.000 1.156 24 N CA 0.988 54.140 53.050 0.170 0.000 0.839 24 N CB 0.323 38.837 38.487 0.044 0.000 0.989 24 N HN 0.486 nan 8.380 nan 0.000 0.468 25 T N 0.878 115.589 114.554 0.261 0.000 2.829 25 T HA 0.460 4.812 4.350 0.004 0.000 0.280 25 T C -0.706 173.870 174.700 -0.205 0.000 0.999 25 T CA -0.474 61.633 62.100 0.011 0.000 0.983 25 T CB 2.058 70.863 68.868 -0.104 0.000 0.968 25 T HN -0.108 nan 8.240 nan 0.000 0.446 26 L N 3.748 124.624 121.223 -0.579 0.000 2.356 26 L HA 0.574 4.916 4.340 0.004 0.000 0.277 26 L C -1.775 174.766 176.870 -0.548 0.000 0.996 26 L CA -0.716 53.722 54.840 -0.670 0.000 0.822 26 L CB 1.006 42.334 42.059 -1.219 0.000 1.256 26 L HN 0.601 nan 8.230 nan 0.000 0.413 27 Y N 4.419 124.656 120.300 -0.104 0.000 2.342 27 Y HA 0.583 5.135 4.550 0.003 0.000 0.338 27 Y C -0.142 175.746 175.900 -0.021 0.000 0.965 27 Y CA -0.722 57.359 58.100 -0.032 0.000 1.159 27 Y CB 1.625 40.082 38.460 -0.004 0.000 1.157 27 Y HN 0.257 nan 8.280 nan 0.000 0.486 28 V N 3.172 123.157 119.914 0.118 0.000 2.398 28 V HA 0.303 4.425 4.120 0.004 0.000 0.286 28 V C 0.189 176.358 176.094 0.124 0.000 1.026 28 V CA -0.970 61.388 62.300 0.097 0.000 0.868 28 V CB 1.553 33.416 31.823 0.067 0.000 0.982 28 V HN 0.830 nan 8.190 nan 0.000 0.443 29 S N 2.865 118.642 115.700 0.129 0.000 2.560 29 S HA 0.194 4.666 4.470 0.004 0.000 0.276 29 S C 0.905 175.560 174.600 0.092 0.000 1.350 29 S CA 0.159 58.425 58.200 0.111 0.000 1.024 29 S CB 0.620 63.927 63.200 0.177 0.000 0.864 29 S HN 1.122 nan 8.310 nan 0.000 0.536 30 G N 2.448 111.274 108.800 0.043 0.000 2.307 30 G HA2 0.178 4.140 3.960 0.004 0.000 0.271 30 G HA3 0.178 4.140 3.960 0.004 0.000 0.271 30 G C -0.171 174.762 174.900 0.055 0.000 1.191 30 G CA -0.383 44.758 45.100 0.067 0.000 1.024 30 G HN 0.484 nan 8.290 nan 0.000 0.441 31 Q N 0.868 120.725 119.800 0.094 0.000 2.259 31 Q HA 0.440 4.782 4.340 0.004 0.000 0.249 31 Q C 0.696 176.739 176.000 0.071 0.000 0.914 31 Q CA -0.245 55.608 55.803 0.084 0.000 0.904 31 Q CB 2.115 30.909 28.738 0.093 0.000 1.213 31 Q HN 0.723 nan 8.270 nan 0.000 0.428 32 I N -1.529 119.074 120.570 0.055 0.000 3.023 32 I HA 0.515 4.687 4.170 0.004 0.000 0.312 32 I C -2.114 174.033 176.117 0.050 0.000 1.056 32 I CA -3.096 58.231 61.300 0.046 0.000 1.033 32 I CB 1.764 39.778 38.000 0.024 0.000 1.233 32 I HN 0.209 nan 8.210 nan 0.000 0.462 33 P HA 0.269 nan 4.420 nan 0.000 0.261 33 P C -0.288 177.038 177.300 0.042 0.000 1.650 33 P CA 0.317 63.445 63.100 0.046 0.000 0.846 33 P CB -0.501 31.227 31.700 0.045 0.000 1.758 34 I N 0.583 121.180 120.570 0.045 0.000 2.471 34 I HA 0.061 4.233 4.170 0.004 0.000 0.286 34 I C 0.918 177.061 176.117 0.043 0.000 1.079 34 I CA -0.277 61.051 61.300 0.046 0.000 1.398 34 I CB 0.375 38.409 38.000 0.056 0.000 1.403 34 I HN -0.067 nan 8.210 nan 0.000 0.530 35 D N 9.948 130.371 120.400 0.038 0.000 2.339 35 D HA 0.110 4.752 4.640 0.004 0.000 0.256 35 D C -1.535 174.787 176.300 0.036 0.000 1.214 35 D CA -2.225 51.796 54.000 0.034 0.000 0.877 35 D CB 1.340 42.158 40.800 0.030 0.000 1.111 35 D HN 0.213 nan 8.370 nan 0.000 0.478 36 P HA -0.131 nan 4.420 nan 0.000 0.225 36 P C 1.255 178.575 177.300 0.033 0.000 1.148 36 P CA 0.674 63.795 63.100 0.035 0.000 0.779 36 P CB 0.237 31.948 31.700 0.020 0.000 0.780 37 R N 0.623 121.140 120.500 0.027 0.000 2.090 37 R HA -0.057 4.285 4.340 0.004 0.000 0.228 37 R C 1.792 178.108 176.300 0.027 0.000 1.110 37 R CA 2.079 58.194 56.100 0.025 0.000 0.973 37 R CB -0.410 29.902 30.300 0.020 0.000 0.869 37 R HN 0.232 nan 8.270 nan 0.000 0.440 38 T N -3.626 110.945 114.554 0.029 0.000 2.990 38 T HA 0.105 4.457 4.350 0.004 0.000 0.250 38 T C 0.724 175.444 174.700 0.033 0.000 1.041 38 T CA 0.257 62.374 62.100 0.028 0.000 1.010 38 T CB -0.084 68.799 68.868 0.025 0.000 1.003 38 T HN 0.457 nan 8.240 nan 0.000 0.499 39 N N 1.197 119.920 118.700 0.039 0.000 2.741 39 N HA -0.167 4.575 4.740 0.004 0.000 0.251 39 N C -0.931 174.604 175.510 0.041 0.000 1.112 39 N CA 0.880 53.957 53.050 0.046 0.000 0.750 39 N CB -0.436 38.079 38.487 0.047 0.000 1.119 39 N HN 0.735 nan 8.380 nan 0.000 0.561 40 E N 0.047 120.268 120.200 0.036 0.000 2.359 40 E HA 0.405 4.758 4.350 0.004 0.000 0.266 40 E C 0.157 176.776 176.600 0.031 0.000 0.920 40 E CA -0.984 55.435 56.400 0.031 0.000 0.788 40 E CB 1.404 31.120 29.700 0.026 0.000 1.279 40 E HN 0.039 nan 8.360 nan 0.000 0.438 41 I N 2.192 122.780 120.570 0.029 0.000 2.815 41 I HA -0.047 4.125 4.170 0.004 0.000 0.291 41 I C 0.714 176.848 176.117 0.028 0.000 1.209 41 I CA 0.303 61.620 61.300 0.029 0.000 1.431 41 I CB 0.022 38.038 38.000 0.025 0.000 1.351 41 I HN 0.335 nan 8.210 nan 0.000 0.585 42 V N 4.615 124.547 119.914 0.031 0.000 2.811 42 V HA 0.255 4.377 4.120 0.004 0.000 0.302 42 V C 0.487 176.598 176.094 0.028 0.000 1.063 42 V CA -1.018 61.300 62.300 0.030 0.000 1.088 42 V CB 0.456 32.298 31.823 0.033 0.000 0.982 42 V HN 0.518 nan 8.190 nan 0.000 0.485 43 K N 3.043 123.458 120.400 0.025 0.000 2.368 43 K HA 0.701 5.023 4.320 0.004 0.000 0.282 43 K C 0.429 177.045 176.600 0.026 0.000 1.035 43 K CA 0.988 57.289 56.287 0.024 0.000 0.973 43 K CB 0.592 33.104 32.500 0.021 0.000 0.957 43 K HN 1.538 nan 8.250 nan 0.000 0.474 44 G N 2.010 110.826 108.800 0.027 0.000 2.369 44 G HA2 -0.002 3.960 3.960 0.004 0.000 0.307 44 G HA3 -0.002 3.960 3.960 0.004 0.000 0.307 44 G C -1.275 173.645 174.900 0.033 0.000 1.327 44 G CA -0.576 44.541 45.100 0.029 0.000 0.963 44 G HN 0.555 nan 8.290 nan 0.000 0.590 45 D N -0.975 119.446 120.400 0.035 0.000 2.440 45 D HA 0.478 5.121 4.640 0.004 0.000 0.269 45 D C 1.852 178.183 176.300 0.051 0.000 1.249 45 D CA -0.282 53.742 54.000 0.040 0.000 1.055 45 D CB 0.351 41.173 40.800 0.038 0.000 1.104 45 D HN 0.659 nan 8.370 nan 0.000 0.561 46 I N -0.338 120.268 120.570 0.059 0.000 2.248 46 I HA -0.261 3.911 4.170 0.004 0.000 0.248 46 I C 1.925 178.098 176.117 0.092 0.000 1.107 46 I CA 1.749 63.097 61.300 0.081 0.000 1.373 46 I CB -0.306 37.750 38.000 0.093 0.000 1.055 46 I HN 0.356 nan 8.210 nan 0.000 0.418 47 K N -0.522 119.921 120.400 0.073 0.000 2.025 47 K HA -0.092 4.231 4.320 0.004 0.000 0.207 47 K C 2.025 178.666 176.600 0.069 0.000 1.049 47 K CA 1.709 58.036 56.287 0.068 0.000 0.933 47 K CB -0.315 32.213 32.500 0.047 0.000 0.714 47 K HN 0.248 nan 8.250 nan 0.000 0.438 48 V N 1.905 121.854 119.914 0.058 0.000 2.343 48 V HA -0.262 3.860 4.120 0.004 0.000 0.247 48 V C 2.267 178.396 176.094 0.058 0.000 1.051 48 V CA 1.698 64.030 62.300 0.054 0.000 1.036 48 V CB -0.499 31.350 31.823 0.043 0.000 0.654 48 V HN 0.353 nan 8.190 nan 0.000 0.451 49 Q N -0.499 119.338 119.800 0.062 0.000 2.119 49 Q HA -0.170 4.172 4.340 0.004 0.000 0.201 49 Q C 2.389 178.434 176.000 0.077 0.000 0.972 49 Q CA 1.981 57.822 55.803 0.063 0.000 0.847 49 Q CB -0.345 28.430 28.738 0.061 0.000 0.903 49 Q HN 0.621 nan 8.270 nan 0.000 0.433 50 T N 0.671 115.287 114.554 0.104 0.000 2.777 50 T HA -0.158 4.194 4.350 0.004 0.000 0.266 50 T C 1.738 176.464 174.700 0.042 0.000 1.040 50 T CA 1.283 63.466 62.100 0.138 0.000 1.141 50 T CB -0.161 68.842 68.868 0.226 0.000 0.868 50 T HN 0.255 nan 8.240 nan 0.000 0.444 51 R N 0.696 121.223 120.500 0.046 0.000 2.096 51 R HA -0.147 4.195 4.340 0.004 0.000 0.235 51 R C 2.515 178.830 176.300 0.025 0.000 1.127 51 R CA 1.533 57.660 56.100 0.045 0.000 0.968 51 R CB -0.182 30.188 30.300 0.117 0.000 0.861 51 R HN 0.219 nan 8.270 nan 0.000 0.440 52 Q N 0.074 119.897 119.800 0.038 0.000 2.079 52 Q HA -0.087 4.255 4.340 0.004 0.000 0.200 52 Q C 1.927 177.940 176.000 0.023 0.000 0.974 52 Q CA 1.899 57.724 55.803 0.037 0.000 0.840 52 Q CB -0.166 28.598 28.738 0.042 0.000 0.898 52 Q HN 0.240 nan 8.270 nan 0.000 0.430 53 V N 0.336 120.264 119.914 0.024 0.000 2.295 53 V HA -0.258 3.864 4.120 0.004 0.000 0.246 53 V C 2.273 178.363 176.094 -0.008 0.000 1.049 53 V CA 1.799 64.118 62.300 0.033 0.000 1.024 53 V CB -0.523 31.343 31.823 0.072 0.000 0.648 53 V HN 0.389 nan 8.190 nan 0.000 0.447 54 L N -0.486 120.662 121.223 -0.124 0.000 2.156 54 L HA -0.135 4.207 4.340 0.004 0.000 0.208 54 L C 2.302 179.072 176.870 -0.168 0.000 1.095 54 L CA 1.257 55.914 54.840 -0.306 0.000 0.770 54 L CB -0.621 40.832 42.059 -1.010 0.000 0.914 54 L HN 0.336 nan 8.230 nan 0.000 0.439 55 D N -0.066 120.301 120.400 -0.055 0.000 2.117 55 D HA -0.152 4.490 4.640 0.004 0.000 0.197 55 D C 1.946 178.270 176.300 0.039 0.000 0.987 55 D CA 0.917 54.956 54.000 0.065 0.000 0.829 55 D CB -0.221 40.628 40.800 0.080 0.000 0.961 55 D HN 0.206 nan 8.370 nan 0.000 0.460 56 N N 0.508 119.225 118.700 0.027 0.000 2.069 56 N HA -0.102 4.641 4.740 0.004 0.000 0.191 56 N C 2.046 177.579 175.510 0.038 0.000 1.031 56 N CA 0.559 53.629 53.050 0.033 0.000 0.852 56 N CB -0.317 38.197 38.487 0.044 0.000 1.018 56 N HN 0.287 nan 8.380 nan 0.000 0.423 57 I N 1.001 121.599 120.570 0.045 0.000 2.252 57 I HA -0.222 3.950 4.170 0.004 0.000 0.245 57 I C 2.422 178.575 176.117 0.060 0.000 1.102 57 I CA 0.932 62.271 61.300 0.065 0.000 1.385 57 I CB -0.180 37.877 38.000 0.095 0.000 1.064 57 I HN 0.147 nan 8.210 nan 0.000 0.414 58 K N 0.924 121.357 120.400 0.054 0.000 2.063 58 K HA -0.214 4.108 4.320 0.004 0.000 0.208 58 K C 1.987 178.613 176.600 0.043 0.000 1.048 58 K CA 1.455 57.777 56.287 0.059 0.000 0.928 58 K CB 0.065 32.612 32.500 0.080 0.000 0.713 58 K HN 0.236 nan 8.250 nan 0.000 0.442 59 E N 0.623 120.840 120.200 0.028 0.000 2.106 59 E HA -0.158 4.194 4.350 0.004 0.000 0.192 59 E C 2.118 178.717 176.600 -0.001 0.000 0.984 59 E CA 0.942 57.345 56.400 0.005 0.000 0.806 59 E CB -0.132 29.559 29.700 -0.016 0.000 0.750 59 E HN 0.444 nan 8.360 nan 0.000 0.458 60 I N 0.580 121.155 120.570 0.008 0.000 2.202 60 I HA -0.231 3.941 4.170 0.004 0.000 0.242 60 I C 2.483 178.616 176.117 0.027 0.000 1.091 60 I CA 0.712 62.016 61.300 0.007 0.000 1.368 60 I CB -0.294 37.719 38.000 0.023 0.000 1.058 60 I HN -0.078 nan 8.210 nan 0.000 0.410 61 V N 1.069 121.008 119.914 0.043 0.000 2.287 61 V HA -0.310 3.812 4.120 0.004 0.000 0.248 61 V C 2.443 178.619 176.094 0.137 0.000 1.053 61 V CA 1.954 64.299 62.300 0.074 0.000 1.027 61 V CB -0.633 31.246 31.823 0.093 0.000 0.646 61 V HN 0.392 nan 8.190 nan 0.000 0.447 62 K N 0.072 120.527 120.400 0.092 0.000 2.057 62 K HA -0.082 4.240 4.320 0.004 0.000 0.206 62 K C 2.301 178.946 176.600 0.074 0.000 1.050 62 K CA 1.342 57.677 56.287 0.081 0.000 0.935 62 K CB -0.457 32.067 32.500 0.041 0.000 0.715 62 K HN 0.458 nan 8.250 nan 0.000 0.439 63 A N 1.546 124.394 122.820 0.047 0.000 1.986 63 A HA -0.165 4.157 4.320 0.004 0.000 0.220 63 A C 2.227 179.861 177.584 0.084 0.000 1.171 63 A CA 1.973 54.031 52.037 0.036 0.000 0.640 63 A CB -0.589 18.404 19.000 -0.012 0.000 0.811 63 A HN 0.353 nan 8.150 nan 0.000 0.451 64 A N -2.037 120.866 122.820 0.138 0.000 2.238 64 A HA 0.419 4.741 4.320 0.004 0.000 0.208 64 A C 1.741 179.538 177.584 0.355 0.000 1.177 64 A CA 1.152 53.326 52.037 0.230 0.000 0.804 64 A CB -0.876 18.233 19.000 0.181 0.000 0.823 64 A HN 1.936 nan 8.150 nan 0.000 0.482 65 G N -2.080 106.857 108.800 0.228 0.000 2.137 65 G HA2 -0.255 3.708 3.960 0.004 0.000 0.237 65 G HA3 -0.255 3.708 3.960 0.004 0.000 0.237 65 G C -0.025 174.874 174.900 -0.001 0.000 1.002 65 G CA 0.356 45.512 45.100 0.093 0.000 0.702 65 G HN 0.370 nan 8.290 nan 0.000 0.515 66 F N 0.330 120.286 119.950 0.011 0.000 2.585 66 F HA 0.808 5.337 4.527 0.004 0.000 0.350 66 F C 0.851 176.659 175.800 0.013 0.000 1.074 66 F CA -0.144 57.863 58.000 0.013 0.000 1.032 66 F CB 2.014 41.025 39.000 0.019 0.000 1.330 66 F HN 0.358 nan 8.300 nan 0.000 0.495 67 S N -0.363 115.466 115.700 0.216 0.000 2.627 67 S HA 0.457 4.929 4.470 0.004 0.000 0.283 67 S C 0.143 174.829 174.600 0.143 0.000 1.127 67 S CA -0.804 57.472 58.200 0.125 0.000 0.863 67 S CB 1.219 64.453 63.200 0.056 0.000 1.121 67 S HN 0.649 nan 8.310 nan 0.000 0.479 68 L N 1.415 122.692 121.223 0.089 0.000 2.187 68 L HA -0.074 4.268 4.340 0.004 0.000 0.213 68 L C 2.564 179.552 176.870 0.198 0.000 1.100 68 L CA 1.224 56.136 54.840 0.120 0.000 0.765 68 L CB -0.688 41.317 42.059 -0.089 0.000 0.904 68 L HN 0.782 nan 8.230 nan 0.000 0.437 69 S N -0.505 115.266 115.700 0.118 0.000 2.465 69 S HA -0.160 4.312 4.470 0.004 0.000 0.241 69 S C 1.207 175.887 174.600 0.134 0.000 1.000 69 S CA 1.068 59.340 58.200 0.119 0.000 0.964 69 S CB -0.222 63.015 63.200 0.060 0.000 0.763 69 S HN 0.462 nan 8.310 nan 0.000 0.512 70 D N 0.788 121.285 120.400 0.162 0.000 2.339 70 D HA 0.101 4.744 4.640 0.004 0.000 0.217 70 D C 0.056 176.455 176.300 0.165 0.000 1.050 70 D CA 0.135 54.242 54.000 0.179 0.000 0.856 70 D CB 0.125 41.104 40.800 0.298 0.000 0.922 70 D HN 0.151 nan 8.370 nan 0.000 0.518 71 V N 1.753 121.770 119.914 0.171 0.000 2.450 71 V HA 0.117 4.239 4.120 0.004 0.000 0.281 71 V C 1.335 177.450 176.094 0.035 0.000 1.019 71 V CA 0.165 62.531 62.300 0.109 0.000 1.062 71 V CB 1.039 32.960 31.823 0.164 0.000 0.979 71 V HN 0.098 nan 8.190 nan 0.000 0.477 72 A N 5.346 128.170 122.820 0.007 0.000 2.014 72 A HA 0.403 4.725 4.320 0.004 0.000 0.210 72 A C 0.808 178.354 177.584 -0.063 0.000 1.188 72 A CA 0.411 52.438 52.037 -0.016 0.000 0.731 72 A CB 0.223 19.223 19.000 -0.001 0.000 0.858 72 A HN 0.681 nan 8.150 nan 0.000 0.464 73 M N -0.335 119.219 119.600 -0.077 0.000 2.277 73 M HA 0.608 5.090 4.480 0.004 0.000 0.282 73 M C -1.891 174.302 176.300 -0.179 0.000 1.074 73 M CA -0.427 54.773 55.300 -0.166 0.000 0.954 73 M CB 2.043 34.547 32.600 -0.160 0.000 1.672 73 M HN 0.189 nan 8.290 nan 0.000 0.471 74 A N 4.205 126.861 122.820 -0.273 0.000 2.342 74 A HA 0.832 5.154 4.320 0.004 0.000 0.323 74 A C -1.760 175.614 177.584 -0.351 0.000 1.125 74 A CA -0.422 51.519 52.037 -0.159 0.000 0.785 74 A CB 0.692 19.661 19.000 -0.053 0.000 1.221 74 A HN 0.767 nan 8.150 nan 0.000 0.463 75 F N 2.184 122.079 119.950 -0.091 0.000 2.361 75 F HA 0.478 5.007 4.527 0.003 0.000 0.364 75 F C 0.022 175.563 175.800 -0.432 0.000 1.117 75 F CA -0.490 57.342 58.000 -0.280 0.000 1.071 75 F CB 1.942 40.866 39.000 -0.128 0.000 1.188 75 F HN 0.241 nan 8.300 nan 0.000 0.464 76 V N 4.858 124.479 119.914 -0.489 0.000 2.384 76 V HA 0.396 4.518 4.120 0.004 0.000 0.287 76 V C -0.707 175.004 176.094 -0.639 0.000 1.020 76 V CA -0.862 61.171 62.300 -0.444 0.000 0.850 76 V CB 1.225 32.779 31.823 -0.448 0.000 0.987 76 V HN 0.421 nan 8.190 nan 0.000 0.436 77 F N 5.424 125.311 119.950 -0.105 0.000 2.427 77 F HA 0.636 5.165 4.527 0.003 0.000 0.348 77 F C -0.070 175.655 175.800 -0.126 0.000 1.125 77 F CA -0.566 57.382 58.000 -0.087 0.000 0.989 77 F CB 1.371 40.345 39.000 -0.043 0.000 1.165 77 F HN 0.177 nan 8.300 nan 0.000 0.442 78 L N 3.643 124.874 121.223 0.012 0.000 2.329 78 L HA 0.440 4.782 4.340 0.004 0.000 0.279 78 L C 1.425 178.309 176.870 0.022 0.000 1.014 78 L CA -0.798 54.025 54.840 -0.029 0.000 0.814 78 L CB 2.091 44.102 42.059 -0.079 0.000 1.257 78 L HN 0.653 nan 8.230 nan 0.000 0.424 79 K N 0.702 121.114 120.400 0.020 0.000 2.148 79 K HA -0.106 4.216 4.320 0.004 0.000 0.204 79 K C -0.119 176.493 176.600 0.020 0.000 1.050 79 K CA 1.257 57.556 56.287 0.021 0.000 0.942 79 K CB 0.317 32.827 32.500 0.018 0.000 0.724 79 K HN 0.588 nan 8.250 nan 0.000 0.446 80 D N -0.052 120.362 120.400 0.023 0.000 2.478 80 D HA 0.048 4.690 4.640 0.004 0.000 0.240 80 D C 0.187 176.514 176.300 0.045 0.000 1.364 80 D CA -0.301 53.717 54.000 0.030 0.000 0.987 80 D CB 1.431 42.251 40.800 0.034 0.000 1.328 80 D HN -0.087 nan 8.370 nan 0.000 0.584 81 M N 3.513 123.135 119.600 0.037 0.000 2.346 81 M HA -0.014 4.468 4.480 0.004 0.000 0.263 81 M C 0.705 177.065 176.300 0.101 0.000 1.064 81 M CA 1.677 57.008 55.300 0.053 0.000 1.083 81 M CB -0.571 32.026 32.600 -0.006 0.000 1.399 81 M HN 0.397 nan 8.290 nan 0.000 0.435 82 N N -1.002 117.744 118.700 0.078 0.000 2.453 82 N HA -0.066 4.677 4.740 0.004 0.000 0.183 82 N C 1.039 176.623 175.510 0.124 0.000 1.041 82 N CA 1.012 54.117 53.050 0.091 0.000 0.900 82 N CB -0.178 38.344 38.487 0.059 0.000 0.961 82 N HN 0.457 nan 8.380 nan 0.000 0.443 83 M N -0.517 119.161 119.600 0.130 0.000 2.618 83 M HA 0.037 4.519 4.480 0.004 0.000 0.240 83 M C 1.036 177.459 176.300 0.205 0.000 1.123 83 M CA 0.257 55.640 55.300 0.138 0.000 1.060 83 M CB -0.031 32.633 32.600 0.105 0.000 1.535 83 M HN 0.188 nan 8.290 nan 0.000 0.507 84 F N 2.205 122.219 119.950 0.106 0.000 2.069 84 F HA -0.248 4.281 4.527 0.003 0.000 0.298 84 F C 1.956 177.885 175.800 0.215 0.000 1.113 84 F CA 1.877 59.989 58.000 0.187 0.000 1.214 84 F CB -0.281 38.778 39.000 0.098 0.000 0.978 84 F HN 0.184 nan 8.300 nan 0.000 0.474 85 N N 0.828 119.603 118.700 0.125 0.000 2.104 85 N HA -0.186 4.556 4.740 0.004 0.000 0.190 85 N C 1.459 176.908 175.510 -0.103 0.000 1.024 85 N CA 1.697 54.727 53.050 -0.032 0.000 0.853 85 N CB -0.694 37.847 38.487 0.091 0.000 1.008 85 N HN 0.394 nan 8.380 nan 0.000 0.424 86 D N 0.121 120.514 120.400 -0.011 0.000 2.103 86 D HA -0.099 4.543 4.640 0.004 0.000 0.199 86 D C 1.779 178.060 176.300 -0.032 0.000 0.978 86 D CA 0.373 54.369 54.000 -0.007 0.000 0.829 86 D CB -0.527 40.300 40.800 0.045 0.000 0.981 86 D HN 0.266 nan 8.370 nan 0.000 0.464 87 F N 2.106 121.987 119.950 -0.115 0.000 2.120 87 F HA -0.247 4.282 4.527 0.003 0.000 0.300 87 F C 1.829 177.540 175.800 -0.148 0.000 1.095 87 F CA 1.441 59.371 58.000 -0.116 0.000 1.249 87 F CB -0.521 38.397 39.000 -0.136 0.000 0.995 87 F HN -0.168 nan 8.300 nan 0.000 0.480 88 N N 0.460 118.584 118.700 -0.960 0.000 2.188 88 N HA -0.177 4.565 4.740 0.004 0.000 0.184 88 N C 2.106 177.334 175.510 -0.469 0.000 1.018 88 N CA 1.626 54.057 53.050 -1.032 0.000 0.858 88 N CB -0.456 37.475 38.487 -0.927 0.000 0.989 88 N HN 0.546 nan 8.380 nan 0.000 0.426 89 S N -1.021 114.505 115.700 -0.289 0.000 2.382 89 S HA -0.069 4.403 4.470 0.004 0.000 0.228 89 S C 2.045 176.592 174.600 -0.088 0.000 1.027 89 S CA 1.223 59.341 58.200 -0.138 0.000 0.991 89 S CB -0.661 62.489 63.200 -0.083 0.000 0.823 89 S HN 0.056 nan 8.310 nan 0.000 0.469 90 V N 0.584 120.441 119.914 -0.096 0.000 2.302 90 V HA -0.066 4.057 4.120 0.004 0.000 0.243 90 V C 2.206 178.346 176.094 0.076 0.000 1.036 90 V CA 1.770 64.078 62.300 0.014 0.000 1.020 90 V CB -1.171 30.675 31.823 0.039 0.000 0.657 90 V HN 0.570 nan 8.190 nan 0.000 0.453 91 Y N 1.649 121.795 120.300 -0.256 0.000 2.139 91 Y HA -0.367 4.185 4.550 0.003 0.000 0.282 91 Y C 2.393 178.331 175.900 0.062 0.000 1.179 91 Y CA 1.929 59.934 58.100 -0.159 0.000 1.161 91 Y CB -0.422 37.673 38.460 -0.608 0.000 0.970 91 Y HN 0.182 nan 8.280 nan 0.000 0.511 92 A N -0.054 122.839 122.820 0.121 0.000 2.024 92 A HA -0.219 4.103 4.320 0.004 0.000 0.220 92 A C 2.023 179.621 177.584 0.023 0.000 1.164 92 A CA 1.853 53.946 52.037 0.094 0.000 0.643 92 A CB -0.652 18.366 19.000 0.029 0.000 0.806 92 A HN 0.684 nan 8.150 nan 0.000 0.451 93 E N -1.703 118.501 120.200 0.006 0.000 2.150 93 E HA -0.168 4.184 4.350 0.004 0.000 0.193 93 E C 1.353 177.790 176.600 -0.272 0.000 0.985 93 E CA 1.274 57.605 56.400 -0.115 0.000 0.814 93 E CB -0.189 29.431 29.700 -0.132 0.000 0.752 93 E HN 0.891 nan 8.360 nan 0.000 0.466 94 Y N -1.471 118.598 120.300 -0.385 0.000 2.503 94 Y HA 0.074 4.626 4.550 0.003 0.000 0.278 94 Y C 0.365 175.676 175.900 -0.982 0.000 1.111 94 Y CA 0.042 57.715 58.100 -0.712 0.000 1.270 94 Y CB 0.639 38.529 38.460 -0.949 0.000 1.063 94 Y HN -0.102 nan 8.280 nan 0.000 0.548 95 F N 0.029 119.908 119.950 -0.118 0.000 2.550 95 F HA 0.361 4.890 4.527 0.003 0.000 0.348 95 F C 0.766 176.533 175.800 -0.054 0.000 1.219 95 F CA -1.111 56.821 58.000 -0.114 0.000 1.203 95 F CB 0.640 39.520 39.000 -0.200 0.000 1.436 95 F HN -0.216 nan 8.300 nan 0.000 0.541 96 K N -0.126 120.298 120.400 0.040 0.000 2.166 96 K HA 0.020 4.343 4.320 0.004 0.000 0.201 96 K C 0.271 176.897 176.600 0.044 0.000 1.052 96 K CA 0.709 57.011 56.287 0.024 0.000 0.969 96 K CB 0.420 32.903 32.500 -0.029 0.000 0.761 96 K HN 0.362 nan 8.250 nan 0.000 0.459 97 D N 0.843 121.273 120.400 0.050 0.000 2.498 97 D HA 0.055 4.697 4.640 0.004 0.000 0.247 97 D C -0.838 175.503 176.300 0.068 0.000 1.070 97 D CA -0.259 53.768 54.000 0.045 0.000 0.842 97 D CB 1.313 42.127 40.800 0.023 0.000 1.361 97 D HN -0.090 nan 8.370 nan 0.000 0.484 98 K N 2.372 122.805 120.400 0.055 0.000 3.257 98 K HA -0.109 4.213 4.320 0.004 0.000 0.270 98 K C -2.316 174.328 176.600 0.073 0.000 0.984 98 K CA -0.137 56.182 56.287 0.053 0.000 0.739 98 K CB -0.709 31.818 32.500 0.045 0.000 1.351 98 K HN 0.360 nan 8.250 nan 0.000 0.463 99 P HA 0.145 nan 4.420 nan 0.000 0.269 99 P C -2.315 174.990 177.300 0.009 0.000 1.209 99 P CA -0.911 62.243 63.100 0.090 0.000 0.776 99 P CB 0.180 31.952 31.700 0.119 0.000 0.876 100 P HA 0.117 nan 4.420 nan 0.000 0.272 100 P C -0.270 176.973 177.300 -0.094 0.000 1.240 100 P CA -0.242 62.789 63.100 -0.114 0.000 0.791 100 P CB 0.248 31.807 31.700 -0.236 0.000 0.978 101 A N 1.930 124.691 122.820 -0.098 0.000 2.520 101 A HA 0.246 4.568 4.320 0.004 0.000 0.235 101 A C 0.485 177.959 177.584 -0.183 0.000 1.065 101 A CA 0.305 52.271 52.037 -0.119 0.000 0.764 101 A CB -0.365 18.563 19.000 -0.120 0.000 1.002 101 A HN 0.631 nan 8.150 nan 0.000 0.502 102 R N 1.040 121.427 120.500 -0.188 0.000 2.651 102 R HA 0.590 4.932 4.340 0.004 0.000 0.278 102 R C -2.046 174.097 176.300 -0.263 0.000 1.010 102 R CA -0.491 55.468 56.100 -0.234 0.000 0.896 102 R CB 2.068 32.272 30.300 -0.161 0.000 1.211 102 R HN 0.533 nan 8.270 nan 0.000 0.456 103 V N 2.695 122.396 119.914 -0.356 0.000 2.448 103 V HA 0.523 4.645 4.120 0.004 0.000 0.295 103 V C -0.671 175.238 176.094 -0.307 0.000 1.025 103 V CA -0.515 61.599 62.300 -0.310 0.000 0.859 103 V CB 2.053 33.653 31.823 -0.372 0.000 0.988 103 V HN 0.829 nan 8.190 nan 0.000 0.431 104 T N 4.414 118.827 114.554 -0.236 0.000 2.937 104 T HA 0.687 5.039 4.350 0.004 0.000 0.297 104 T C -0.575 174.007 174.700 -0.197 0.000 0.991 104 T CA -0.506 61.453 62.100 -0.236 0.000 0.990 104 T CB 1.562 70.363 68.868 -0.112 0.000 0.991 104 T HN 0.789 nan 8.240 nan 0.000 0.440 105 V N 0.390 120.187 119.914 -0.195 0.000 3.159 105 V HA 0.760 4.883 4.120 0.004 0.000 0.308 105 V C -0.970 175.109 176.094 -0.024 0.000 1.190 105 V CA -1.212 61.038 62.300 -0.084 0.000 1.037 105 V CB 2.307 34.125 31.823 -0.010 0.000 1.060 105 V HN 0.837 nan 8.190 nan 0.000 0.437 106 E N 1.034 121.237 120.200 0.005 0.000 2.175 106 E HA 0.651 5.003 4.350 0.004 0.000 0.278 106 E C -0.654 175.981 176.600 0.059 0.000 0.969 106 E CA -0.688 55.728 56.400 0.026 0.000 0.796 106 E CB 1.984 31.687 29.700 0.005 0.000 1.104 106 E HN 1.020 nan 8.360 nan 0.000 0.395 107 V N 1.313 121.271 119.914 0.073 0.000 3.096 107 V HA 0.398 4.521 4.120 0.004 0.000 0.319 107 V C 0.888 176.993 176.094 0.020 0.000 1.103 107 V CA 0.059 62.392 62.300 0.055 0.000 1.016 107 V CB 1.469 33.326 31.823 0.056 0.000 1.090 107 V HN 0.772 nan 8.190 nan 0.000 0.449 108 S N 0.148 115.849 115.700 0.001 0.000 2.470 108 S HA 0.284 4.756 4.470 0.004 0.000 0.225 108 S C 0.718 175.312 174.600 -0.010 0.000 1.006 108 S CA 0.350 58.548 58.200 -0.004 0.000 0.934 108 S CB -0.146 63.048 63.200 -0.010 0.000 0.778 108 S HN 0.931 nan 8.310 nan 0.000 0.517 109 R N -0.909 119.578 120.500 -0.021 0.000 2.709 109 R HA 0.605 4.948 4.340 0.004 0.000 0.270 109 R C -2.264 174.009 176.300 -0.046 0.000 1.038 109 R CA -0.644 55.440 56.100 -0.026 0.000 0.872 109 R CB 0.844 31.127 30.300 -0.028 0.000 1.259 109 R HN 0.264 nan 8.270 nan 0.000 0.473 110 L N 1.826 123.024 121.223 -0.040 0.000 2.309 110 L HA 0.638 4.980 4.340 0.004 0.000 0.261 110 L C -2.257 174.581 176.870 -0.053 0.000 1.021 110 L CA -2.463 52.343 54.840 -0.058 0.000 0.823 110 L CB 2.432 44.472 42.059 -0.033 0.000 1.366 110 L HN 0.526 nan 8.230 nan 0.000 0.423 111 P HA 0.029 nan 4.420 nan 0.000 0.264 111 P C -0.630 176.653 177.300 -0.028 0.000 1.183 111 P CA 0.197 63.264 63.100 -0.055 0.000 0.763 111 P CB 0.263 31.918 31.700 -0.074 0.000 0.807 112 K N 1.822 122.211 120.400 -0.018 0.000 3.209 112 K HA -0.264 4.058 4.320 0.004 0.000 0.289 112 K C -0.184 176.416 176.600 -0.001 0.000 1.191 112 K CA 0.860 57.145 56.287 -0.004 0.000 0.851 112 K CB -1.647 30.856 32.500 0.005 0.000 1.242 112 K HN 0.647 nan 8.250 nan 0.000 0.480 113 D N -1.894 118.501 120.400 -0.007 0.000 2.811 113 D HA -0.219 4.423 4.640 0.004 0.000 0.231 113 D C 0.286 176.589 176.300 0.005 0.000 1.157 113 D CA 1.312 55.310 54.000 -0.003 0.000 0.716 113 D CB -1.114 39.686 40.800 0.001 0.000 1.077 113 D HN 0.629 nan 8.370 nan 0.000 0.428 114 A N -0.020 122.803 122.820 0.004 0.000 2.555 114 A HA 0.185 4.507 4.320 0.004 0.000 0.233 114 A C 1.602 179.196 177.584 0.018 0.000 1.060 114 A CA 0.078 52.123 52.037 0.014 0.000 0.759 114 A CB 0.322 19.331 19.000 0.016 0.000 0.995 114 A HN 0.346 nan 8.150 nan 0.000 0.506 115 L N 1.099 122.337 121.223 0.026 0.000 2.395 115 L HA 0.235 4.577 4.340 0.004 0.000 0.218 115 L C 0.717 177.600 176.870 0.023 0.000 1.130 115 L CA 0.833 55.690 54.840 0.028 0.000 0.826 115 L CB -0.378 41.704 42.059 0.038 0.000 0.941 115 L HN 0.725 nan 8.230 nan 0.000 0.451 116 I N -1.055 119.532 120.570 0.029 0.000 2.785 116 I HA 0.263 4.435 4.170 0.004 0.000 0.293 116 I C -1.593 174.559 176.117 0.058 0.000 1.446 116 I CA -0.462 60.852 61.300 0.023 0.000 1.028 116 I CB 2.604 40.605 38.000 0.002 0.000 1.349 116 I HN -0.128 nan 8.210 nan 0.000 0.438 117 E N 7.152 127.413 120.200 0.102 0.000 2.292 117 E HA 0.639 4.991 4.350 0.004 0.000 0.272 117 E C -1.877 174.859 176.600 0.226 0.000 0.881 117 E CA -0.674 55.812 56.400 0.143 0.000 0.754 117 E CB 2.219 31.990 29.700 0.119 0.000 1.201 117 E HN 0.574 nan 8.360 nan 0.000 0.425 118 I N 2.631 123.320 120.570 0.198 0.000 2.533 118 I HA 0.598 4.770 4.170 0.004 0.000 0.290 118 I C -0.586 175.669 176.117 0.231 0.000 1.056 118 I CA -0.772 60.660 61.300 0.221 0.000 1.057 118 I CB 1.993 40.122 38.000 0.214 0.000 1.240 118 I HN 0.543 nan 8.210 nan 0.000 0.423 119 A N 5.778 128.772 122.820 0.290 0.000 2.355 119 A HA 0.943 5.266 4.320 0.004 0.000 0.324 119 A C -0.723 177.055 177.584 0.322 0.000 1.117 119 A CA -0.589 51.608 52.037 0.266 0.000 0.785 119 A CB 1.876 21.018 19.000 0.237 0.000 1.254 119 A HN 0.669 nan 8.150 nan 0.000 0.453 120 V N -0.701 119.362 119.914 0.248 0.000 3.078 120 V HA 0.825 4.947 4.120 0.004 0.000 0.311 120 V C -0.871 175.322 176.094 0.166 0.000 1.138 120 V CA -0.816 61.611 62.300 0.212 0.000 1.007 120 V CB 1.653 33.554 31.823 0.131 0.000 1.045 120 V HN 0.749 nan 8.190 nan 0.000 0.432 121 I N 1.715 122.359 120.570 0.123 0.000 2.465 121 I HA 0.679 4.851 4.170 0.004 0.000 0.291 121 I C -0.583 175.491 176.117 -0.071 0.000 1.014 121 I CA -0.270 61.023 61.300 -0.013 0.000 1.093 121 I CB 1.919 39.954 38.000 0.058 0.000 1.267 121 I HN 0.731 nan 8.210 nan 0.000 0.431 122 C N 3.126 122.322 119.300 -0.174 0.000 2.667 122 C HA 0.786 5.248 4.460 0.004 0.000 0.323 122 C C 0.119 175.101 174.990 -0.013 0.000 1.214 122 C CA -0.712 58.266 59.018 -0.067 0.000 1.721 122 C CB 1.632 29.316 27.740 -0.094 0.000 2.275 122 C HN 0.777 nan 8.230 nan 0.000 0.491 123 S N 1.485 117.271 115.700 0.143 0.000 2.668 123 S HA 0.611 5.083 4.470 0.004 0.000 0.277 123 S C -0.911 173.802 174.600 0.189 0.000 1.170 123 S CA -0.612 57.697 58.200 0.182 0.000 0.994 123 S CB 0.559 63.801 63.200 0.070 0.000 1.051 123 S HN 0.912 nan 8.310 nan 0.000 0.484 124 K N 0.000 120.496 120.400 0.160 0.000 2.780 124 K HA 0.000 4.322 4.320 0.004 0.000 0.191 124 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 124 K CB 0.000 32.283 32.500 -0.362 0.000 1.064 124 K HN 0.000 nan 8.250 nan 0.000 0.543