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 3m4s_1_F DATA FIRST_RESID 2 DATA SEQUENCE SKLTVVASPL APEAVGAYSQ AIICNGMVYC SGQIGLDRKT GDFAGKTIEE DATA SEQUENCE QSKQVMTNLK YVLEEAGSSM DKVVKTTCLL ADIKDFGVFN GIYAEAFGNH DATA SEQUENCE KPARACFAAA ALPKGALVEV ECIATL 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 0.000 174.611 174.600 0.018 0.000 1.055 2 S CA 0.000 58.212 58.200 0.020 0.000 1.107 2 S CB 0.000 63.212 63.200 0.020 0.000 0.593 3 K N 1.269 121.682 120.400 0.022 0.000 2.143 3 K HA 0.801 5.115 4.320 -0.009 0.000 0.272 3 K C -0.740 175.876 176.600 0.026 0.000 1.001 3 K CA -0.483 55.816 56.287 0.020 0.000 0.915 3 K CB 0.538 33.049 32.500 0.018 0.000 1.047 3 K HN 0.531 nan 8.250 nan 0.000 0.458 4 L N 1.652 122.888 121.223 0.022 0.000 2.295 4 L HA 0.500 4.834 4.340 -0.009 0.000 0.285 4 L C 0.325 177.211 176.870 0.028 0.000 1.035 4 L CA -0.208 54.649 54.840 0.028 0.000 0.806 4 L CB 2.080 44.150 42.059 0.017 0.000 1.214 4 L HN 0.773 nan 8.230 nan 0.000 0.426 5 T N 2.366 116.943 114.554 0.037 0.000 2.786 5 T HA 0.476 4.820 4.350 -0.009 0.000 0.283 5 T C -0.258 174.461 174.700 0.032 0.000 0.992 5 T CA -0.480 61.638 62.100 0.029 0.000 0.954 5 T CB 1.492 70.376 68.868 0.028 0.000 0.934 5 T HN 0.167 nan 8.240 nan 0.000 0.440 6 V N 4.488 124.413 119.914 0.018 0.000 2.508 6 V HA 0.215 4.329 4.120 -0.009 0.000 0.281 6 V C 0.304 176.403 176.094 0.009 0.000 1.041 6 V CA -0.354 61.953 62.300 0.012 0.000 1.016 6 V CB 1.026 32.846 31.823 -0.004 0.000 0.984 6 V HN 0.653 nan 8.190 nan 0.000 0.478 7 V N 4.376 124.299 119.914 0.015 0.000 2.427 7 V HA 0.779 4.894 4.120 -0.009 0.000 0.286 7 V C 0.350 176.441 176.094 -0.006 0.000 1.034 7 V CA -0.290 62.017 62.300 0.012 0.000 0.893 7 V CB 1.514 33.355 31.823 0.030 0.000 0.982 7 V HN 0.996 nan 8.190 nan 0.000 0.452 8 A N 3.228 126.039 122.820 -0.016 0.000 2.745 8 A HA 0.592 4.906 4.320 -0.009 0.000 0.301 8 A C -0.172 177.394 177.584 -0.030 0.000 1.188 8 A CA -0.336 51.681 52.037 -0.033 0.000 0.746 8 A CB 1.190 20.162 19.000 -0.046 0.000 1.207 8 A HN 0.728 nan 8.150 nan 0.000 0.432 9 S N 3.483 119.170 115.700 -0.020 0.000 2.499 9 S HA 0.449 4.913 4.470 -0.009 0.000 0.275 9 S C -1.139 173.423 174.600 -0.064 0.000 1.257 9 S CA -1.140 57.038 58.200 -0.036 0.000 1.050 9 S CB 0.642 63.839 63.200 -0.006 0.000 0.937 9 S HN 0.510 nan 8.310 nan 0.000 0.490 10 P HA 0.039 nan 4.420 nan 0.000 0.242 10 P C 0.786 177.994 177.300 -0.152 0.000 1.197 10 P CA 0.526 63.566 63.100 -0.100 0.000 0.765 10 P CB 0.042 31.687 31.700 -0.092 0.000 0.936 11 L N -1.549 119.529 121.223 -0.242 0.000 2.316 11 L HA 0.269 4.603 4.340 -0.009 0.000 0.207 11 L C 1.521 178.302 176.870 -0.149 0.000 1.070 11 L CA 0.037 54.608 54.840 -0.447 0.000 0.820 11 L CB -0.742 40.598 42.059 -1.198 0.000 0.992 11 L HN -0.159 nan 8.230 nan 0.000 0.466 12 A N 0.527 123.372 122.820 0.041 0.000 2.313 12 A HA 0.407 4.722 4.320 -0.009 0.000 0.261 12 A C -2.284 175.340 177.584 0.067 0.000 1.090 12 A CA -1.088 51.054 52.037 0.175 0.000 0.807 12 A CB -0.514 18.586 19.000 0.166 0.000 1.055 12 A HN -0.081 nan 8.150 nan 0.000 0.492 13 P HA 0.062 nan 4.420 nan 0.000 0.265 13 P C -0.244 177.062 177.300 0.011 0.000 1.193 13 P CA 0.142 63.261 63.100 0.030 0.000 0.765 13 P CB 0.338 32.058 31.700 0.034 0.000 0.823 14 E N 2.128 122.319 120.200 -0.016 0.000 2.414 14 E HA 0.202 4.546 4.350 -0.009 0.000 0.263 14 E C -0.237 176.304 176.600 -0.099 0.000 1.000 14 E CA -0.464 55.903 56.400 -0.055 0.000 0.914 14 E CB 0.317 29.987 29.700 -0.050 0.000 0.948 14 E HN 0.399 nan 8.360 nan 0.000 0.444 15 A N 4.429 127.105 122.820 -0.240 0.000 2.671 15 A HA 0.407 4.721 4.320 -0.009 0.000 0.306 15 A C -0.135 177.228 177.584 -0.369 0.000 1.473 15 A CA -0.071 51.603 52.037 -0.605 0.000 1.155 15 A CB -0.206 18.331 19.000 -0.772 0.000 1.123 15 A HN 0.531 nan 8.150 nan 0.000 0.545 16 V N 2.008 121.818 119.914 -0.172 0.000 2.266 16 V HA 0.761 4.875 4.120 -0.009 0.000 0.271 16 V C 0.454 176.582 176.094 0.057 0.000 1.032 16 V CA 0.301 62.574 62.300 -0.045 0.000 0.806 16 V CB 0.317 32.136 31.823 -0.007 0.000 1.052 16 V HN 1.844 nan 8.190 nan 0.000 0.449 17 G N 2.579 111.404 108.800 0.042 0.000 2.361 17 G HA2 0.521 4.475 3.960 -0.009 0.000 0.331 17 G HA3 0.521 4.475 3.960 -0.009 0.000 0.331 17 G C 0.187 175.176 174.900 0.148 0.000 1.324 17 G CA -0.156 45.033 45.100 0.149 0.000 0.984 17 G HN 1.932 nan 8.290 nan 0.000 0.586 18 A N -0.173 122.773 122.820 0.210 0.000 2.281 18 A HA 0.599 4.913 4.320 -0.009 0.000 0.231 18 A C 0.444 178.166 177.584 0.230 0.000 1.317 18 A CA 1.103 53.232 52.037 0.154 0.000 0.959 18 A CB -1.379 17.685 19.000 0.106 0.000 0.900 18 A HN 1.798 nan 8.150 nan 0.000 0.497 19 Y N -4.071 116.237 120.300 0.013 0.000 2.602 19 Y HA 0.797 5.342 4.550 -0.009 0.000 0.342 19 Y C -0.159 175.753 175.900 0.018 0.000 1.029 19 Y CA -1.282 56.829 58.100 0.018 0.000 1.080 19 Y CB 0.976 39.450 38.460 0.022 0.000 1.284 19 Y HN -0.116 nan 8.280 nan 0.000 0.485 20 S N 1.167 116.862 115.700 -0.009 0.000 2.537 20 S HA 0.192 4.656 4.470 -0.009 0.000 0.301 20 S C 0.468 175.065 174.600 -0.005 0.000 1.092 20 S CA -0.837 57.303 58.200 -0.099 0.000 1.048 20 S CB 1.819 65.010 63.200 -0.015 0.000 1.053 20 S HN 0.888 nan 8.310 nan 0.000 0.501 21 Q N 0.847 120.616 119.800 -0.052 0.000 2.045 21 Q HA -0.069 4.266 4.340 -0.009 0.000 0.206 21 Q C 0.514 176.577 176.000 0.106 0.000 0.991 21 Q CA 1.440 57.276 55.803 0.054 0.000 0.851 21 Q CB -0.010 28.743 28.738 0.024 0.000 0.911 21 Q HN 0.760 nan 8.270 nan 0.000 0.418 22 A N -0.513 122.355 122.820 0.080 0.000 2.587 22 A HA 0.622 4.937 4.320 -0.009 0.000 0.293 22 A C -1.463 176.181 177.584 0.100 0.000 1.087 22 A CA -0.709 51.392 52.037 0.106 0.000 0.692 22 A CB 1.602 20.659 19.000 0.094 0.000 1.291 22 A HN 0.105 nan 8.150 nan 0.000 0.407 23 I N 1.401 122.057 120.570 0.143 0.000 2.498 23 I HA 0.391 4.555 4.170 -0.009 0.000 0.290 23 I C -0.625 175.604 176.117 0.187 0.000 1.032 23 I CA -0.364 61.017 61.300 0.134 0.000 1.073 23 I CB 1.516 39.583 38.000 0.111 0.000 1.251 23 I HN 0.545 nan 8.210 nan 0.000 0.426 24 I N 5.208 125.855 120.570 0.128 0.000 2.342 24 I HA 0.412 4.577 4.170 -0.009 0.000 0.291 24 I C -0.112 176.087 176.117 0.137 0.000 1.010 24 I CA -0.249 61.126 61.300 0.126 0.000 1.308 24 I CB 1.493 39.535 38.000 0.070 0.000 1.400 24 I HN 0.502 nan 8.210 nan 0.000 0.488 25 C N 4.636 124.051 119.300 0.192 0.000 2.891 25 C HA 0.537 4.991 4.460 -0.009 0.000 0.342 25 C C 0.663 175.755 174.990 0.170 0.000 1.126 25 C CA 0.259 59.373 59.018 0.160 0.000 1.322 25 C CB 0.649 28.470 27.740 0.135 0.000 1.763 25 C HN 1.041 nan 8.230 nan 0.000 0.491 26 N N 2.154 120.916 118.700 0.103 0.000 2.698 26 N HA 0.146 4.881 4.740 -0.009 0.000 0.258 26 N C 1.736 177.296 175.510 0.082 0.000 0.978 26 N CA 2.049 55.150 53.050 0.085 0.000 0.777 26 N CB -1.747 36.791 38.487 0.085 0.000 0.907 26 N HN 2.900 nan 8.380 nan 0.000 0.543 27 G N -2.810 106.028 108.800 0.063 0.000 2.179 27 G HA2 -0.096 3.858 3.960 -0.009 0.000 0.260 27 G HA3 -0.096 3.858 3.960 -0.009 0.000 0.260 27 G C 0.063 174.974 174.900 0.018 0.000 0.977 27 G CA 1.030 46.152 45.100 0.037 0.000 0.641 27 G HN 1.187 nan 8.290 nan 0.000 0.533 28 M N -0.183 119.434 119.600 0.029 0.000 2.644 28 M HA 0.688 5.162 4.480 -0.009 0.000 0.304 28 M C -0.228 176.014 176.300 -0.097 0.000 1.215 28 M CA -1.116 54.129 55.300 -0.092 0.000 0.871 28 M CB 1.986 34.455 32.600 -0.219 0.000 1.740 28 M HN 0.025 nan 8.290 nan 0.000 0.464 29 V N 2.182 121.966 119.914 -0.217 0.000 2.409 29 V HA 0.413 4.527 4.120 -0.009 0.000 0.291 29 V C -1.418 174.551 176.094 -0.208 0.000 1.020 29 V CA -0.639 61.606 62.300 -0.091 0.000 0.848 29 V CB 1.178 32.984 31.823 -0.027 0.000 0.990 29 V HN 0.671 nan 8.190 nan 0.000 0.430 30 Y N 2.779 123.113 120.300 0.057 0.000 2.369 30 Y HA 0.466 5.010 4.550 -0.010 0.000 0.337 30 Y C 0.399 176.344 175.900 0.074 0.000 0.961 30 Y CA -0.540 57.599 58.100 0.066 0.000 1.186 30 Y CB 1.365 39.861 38.460 0.060 0.000 1.139 30 Y HN 0.538 nan 8.280 nan 0.000 0.494 31 C N 2.563 121.974 119.300 0.185 0.000 2.330 31 C HA 0.434 4.888 4.460 -0.009 0.000 0.344 31 C C 0.669 175.757 174.990 0.164 0.000 1.273 31 C CA -0.756 58.354 59.018 0.153 0.000 1.879 31 C CB 0.162 27.973 27.740 0.119 0.000 2.376 31 C HN 0.892 nan 8.230 nan 0.000 0.534 32 S N 1.673 117.474 115.700 0.168 0.000 2.563 32 S HA 0.267 4.732 4.470 -0.009 0.000 0.269 32 S C 0.743 175.422 174.600 0.132 0.000 1.364 32 S CA -0.136 58.163 58.200 0.165 0.000 1.010 32 S CB 0.293 63.639 63.200 0.244 0.000 0.877 32 S HN 1.030 nan 8.310 nan 0.000 0.549 33 G N 1.432 110.289 108.800 0.094 0.000 2.358 33 G HA2 0.307 4.261 3.960 -0.009 0.000 0.273 33 G HA3 0.307 4.261 3.960 -0.009 0.000 0.273 33 G C -0.294 174.646 174.900 0.067 0.000 1.215 33 G CA -0.441 44.702 45.100 0.072 0.000 0.910 33 G HN 0.440 nan 8.290 nan 0.000 0.467 34 Q N 0.378 120.227 119.800 0.081 0.000 2.227 34 Q HA 0.499 4.834 4.340 -0.009 0.000 0.245 34 Q C 0.562 176.599 176.000 0.062 0.000 0.926 34 Q CA -0.306 55.544 55.803 0.078 0.000 0.895 34 Q CB 2.212 30.998 28.738 0.081 0.000 1.230 34 Q HN 0.710 nan 8.270 nan 0.000 0.450 35 I N -3.366 117.236 120.570 0.054 0.000 3.067 35 I HA 0.627 4.792 4.170 -0.009 0.000 0.312 35 I C 0.777 176.938 176.117 0.073 0.000 1.073 35 I CA -1.343 60.005 61.300 0.081 0.000 1.016 35 I CB 1.684 39.741 38.000 0.096 0.000 1.227 35 I HN 0.546 nan 8.210 nan 0.000 0.456 36 G N 3.586 112.482 108.800 0.161 0.000 3.392 36 G HA2 0.331 4.285 3.960 -0.009 0.000 0.247 36 G HA3 0.331 4.285 3.960 -0.009 0.000 0.247 36 G C 0.089 175.035 174.900 0.077 0.000 1.161 36 G CA -0.311 44.879 45.100 0.149 0.000 1.739 36 G HN 0.408 nan 8.290 nan 0.000 0.619 37 L N 0.694 121.861 121.223 -0.092 0.000 2.360 37 L HA 0.200 4.534 4.340 -0.009 0.000 0.276 37 L C -0.010 176.838 176.870 -0.036 0.000 1.121 37 L CA -0.704 54.029 54.840 -0.179 0.000 0.845 37 L CB 1.132 43.040 42.059 -0.252 0.000 1.143 37 L HN 0.053 nan 8.230 nan 0.000 0.452 38 D N 3.422 123.818 120.400 -0.007 0.000 2.316 38 D HA 0.036 4.670 4.640 -0.009 0.000 0.245 38 D C 1.083 177.393 176.300 0.018 0.000 1.171 38 D CA -0.081 53.940 54.000 0.034 0.000 0.856 38 D CB 0.994 41.820 40.800 0.044 0.000 1.090 38 D HN 0.370 nan 8.370 nan 0.000 0.476 39 R N 3.490 124.012 120.500 0.037 0.000 2.159 39 R HA -0.121 4.213 4.340 -0.009 0.000 0.237 39 R C 1.248 177.549 176.300 0.003 0.000 1.131 39 R CA 1.035 57.142 56.100 0.012 0.000 0.982 39 R CB 0.263 30.570 30.300 0.011 0.000 0.868 39 R HN 0.433 nan 8.270 nan 0.000 0.453 40 K N -0.815 119.594 120.400 0.015 0.000 2.288 40 K HA -0.054 4.261 4.320 -0.009 0.000 0.201 40 K C 1.800 178.404 176.600 0.008 0.000 1.048 40 K CA 1.618 57.909 56.287 0.007 0.000 0.956 40 K CB 0.171 32.680 32.500 0.014 0.000 0.746 40 K HN 0.328 nan 8.250 nan 0.000 0.461 41 T N -3.709 110.852 114.554 0.012 0.000 3.014 41 T HA 0.168 4.513 4.350 -0.009 0.000 0.250 41 T C 1.504 176.207 174.700 0.004 0.000 1.060 41 T CA 0.636 62.744 62.100 0.013 0.000 1.040 41 T CB 0.520 69.403 68.868 0.025 0.000 0.971 41 T HN 0.280 nan 8.240 nan 0.000 0.497 42 G N 0.955 109.749 108.800 -0.010 0.000 2.189 42 G HA2 -0.221 3.733 3.960 -0.009 0.000 0.267 42 G HA3 -0.221 3.733 3.960 -0.009 0.000 0.267 42 G C -0.191 174.682 174.900 -0.044 0.000 0.975 42 G CA 0.468 45.553 45.100 -0.025 0.000 0.644 42 G HN 0.766 nan 8.290 nan 0.000 0.537 43 D N -1.426 118.953 120.400 -0.035 0.000 2.566 43 D HA 0.633 5.268 4.640 -0.009 0.000 0.254 43 D C 0.188 176.463 176.300 -0.042 0.000 1.090 43 D CA -1.051 52.933 54.000 -0.026 0.000 1.034 43 D CB 0.624 41.462 40.800 0.064 0.000 1.434 43 D HN -0.096 nan 8.370 nan 0.000 0.509 44 F N 0.848 120.812 119.950 0.023 0.000 2.602 44 F HA 0.210 4.731 4.527 -0.010 0.000 0.367 44 F C 1.786 177.599 175.800 0.022 0.000 1.126 44 F CA 0.267 58.280 58.000 0.023 0.000 1.321 44 F CB 0.557 39.568 39.000 0.017 0.000 1.094 44 F HN 0.456 nan 8.300 nan 0.000 0.594 45 A N 2.743 125.686 122.820 0.206 0.000 2.024 45 A HA 0.274 4.588 4.320 -0.009 0.000 0.220 45 A C 1.262 178.915 177.584 0.116 0.000 1.164 45 A CA 1.740 53.851 52.037 0.124 0.000 0.643 45 A CB -0.857 18.201 19.000 0.096 0.000 0.806 45 A HN 1.009 nan 8.150 nan 0.000 0.451 46 G N -2.712 106.173 108.800 0.142 0.000 2.428 46 G HA2 0.416 4.370 3.960 -0.009 0.000 0.304 46 G HA3 0.416 4.370 3.960 -0.009 0.000 0.304 46 G C -0.229 174.697 174.900 0.043 0.000 1.303 46 G CA -0.119 45.032 45.100 0.086 0.000 0.825 46 G HN -0.111 nan 8.290 nan 0.000 0.484 47 K N -0.338 120.061 120.400 -0.002 0.000 2.426 47 K HA 0.154 4.469 4.320 -0.009 0.000 0.193 47 K C 0.753 177.320 176.600 -0.055 0.000 1.028 47 K CA 0.401 56.651 56.287 -0.060 0.000 1.047 47 K CB 0.404 32.877 32.500 -0.046 0.000 0.821 47 K HN 0.335 nan 8.250 nan 0.000 0.513 48 T N 1.574 116.118 114.554 -0.017 0.000 2.928 48 T HA 0.149 4.493 4.350 -0.009 0.000 0.284 48 T C 1.258 175.961 174.700 0.005 0.000 1.008 48 T CA -0.483 61.613 62.100 -0.007 0.000 1.057 48 T CB 1.400 70.272 68.868 0.007 0.000 1.018 48 T HN -0.063 nan 8.240 nan 0.000 0.493 49 I N 2.129 122.706 120.570 0.011 0.000 2.286 49 I HA -0.078 4.086 4.170 -0.009 0.000 0.248 49 I C 2.008 178.163 176.117 0.063 0.000 1.115 49 I CA 1.780 63.101 61.300 0.036 0.000 1.392 49 I CB -0.306 37.720 38.000 0.042 0.000 1.065 49 I HN 0.675 nan 8.210 nan 0.000 0.418 50 E N 0.783 121.010 120.200 0.046 0.000 2.033 50 E HA -0.274 4.071 4.350 -0.009 0.000 0.199 50 E C 2.153 178.781 176.600 0.046 0.000 1.011 50 E CA 2.251 58.676 56.400 0.041 0.000 0.815 50 E CB -0.331 29.383 29.700 0.022 0.000 0.755 50 E HN 0.594 nan 8.360 nan 0.000 0.451 51 E N 0.336 120.562 120.200 0.043 0.000 2.085 51 E HA -0.233 4.111 4.350 -0.009 0.000 0.194 51 E C 2.244 178.889 176.600 0.074 0.000 0.994 51 E CA 1.197 57.626 56.400 0.050 0.000 0.801 51 E CB -0.117 29.612 29.700 0.049 0.000 0.743 51 E HN 0.321 nan 8.360 nan 0.000 0.453 52 Q N 0.158 120.012 119.800 0.091 0.000 2.167 52 Q HA -0.095 4.240 4.340 -0.009 0.000 0.202 52 Q C 2.309 178.387 176.000 0.131 0.000 0.970 52 Q CA 1.210 57.091 55.803 0.130 0.000 0.855 52 Q CB 0.068 28.881 28.738 0.126 0.000 0.911 52 Q HN 0.122 nan 8.270 nan 0.000 0.438 53 S N 0.825 116.610 115.700 0.141 0.000 2.371 53 S HA -0.068 4.396 4.470 -0.009 0.000 0.224 53 S C 1.717 176.386 174.600 0.115 0.000 1.029 53 S CA 0.859 59.187 58.200 0.214 0.000 0.978 53 S CB 0.007 63.377 63.200 0.283 0.000 0.833 53 S HN 0.277 nan 8.310 nan 0.000 0.466 54 K N 0.947 121.378 120.400 0.052 0.000 2.057 54 K HA -0.124 4.191 4.320 -0.009 0.000 0.207 54 K C 2.398 178.984 176.600 -0.023 0.000 1.049 54 K CA 1.290 57.573 56.287 -0.006 0.000 0.931 54 K CB -0.171 32.322 32.500 -0.012 0.000 0.714 54 K HN 0.150 nan 8.250 nan 0.000 0.440 55 Q N 1.101 120.909 119.800 0.013 0.000 2.119 55 Q HA -0.083 4.251 4.340 -0.009 0.000 0.201 55 Q C 1.904 177.899 176.000 -0.008 0.000 0.972 55 Q CA 1.192 56.995 55.803 -0.000 0.000 0.847 55 Q CB -0.114 28.651 28.738 0.046 0.000 0.903 55 Q HN 0.047 nan 8.270 nan 0.000 0.433 56 V N 0.130 120.072 119.914 0.046 0.000 2.295 56 V HA -0.276 3.839 4.120 -0.009 0.000 0.246 56 V C 2.148 178.247 176.094 0.008 0.000 1.049 56 V CA 1.798 64.134 62.300 0.061 0.000 1.024 56 V CB -0.472 31.430 31.823 0.131 0.000 0.648 56 V HN 0.446 nan 8.190 nan 0.000 0.447 57 M N -0.694 118.896 119.600 -0.017 0.000 2.175 57 M HA -0.117 4.358 4.480 -0.009 0.000 0.264 57 M C 2.231 178.393 176.300 -0.229 0.000 1.063 57 M CA 1.801 57.027 55.300 -0.124 0.000 1.119 57 M CB -1.901 30.598 32.600 -0.168 0.000 1.377 57 M HN 0.353 nan 8.290 nan 0.000 0.415 58 T N 1.225 115.628 114.554 -0.252 0.000 2.746 58 T HA -0.093 4.251 4.350 -0.009 0.000 0.267 58 T C 1.721 176.066 174.700 -0.592 0.000 1.039 58 T CA 1.318 63.138 62.100 -0.466 0.000 1.142 58 T CB -0.235 68.378 68.868 -0.424 0.000 0.866 58 T HN 0.304 nan 8.240 nan 0.000 0.444 59 N N 1.289 119.821 118.700 -0.280 0.000 2.069 59 N HA -0.043 4.692 4.740 -0.009 0.000 0.191 59 N C 1.724 177.200 175.510 -0.057 0.000 1.031 59 N CA 0.743 53.737 53.050 -0.093 0.000 0.852 59 N CB -0.742 37.759 38.487 0.023 0.000 1.018 59 N HN 0.139 nan 8.380 nan 0.000 0.423 60 L N 1.874 123.054 121.223 -0.072 0.000 2.013 60 L HA -0.149 4.186 4.340 -0.009 0.000 0.212 60 L C 2.234 179.058 176.870 -0.077 0.000 1.073 60 L CA 1.599 56.414 54.840 -0.042 0.000 0.753 60 L CB -0.885 41.144 42.059 -0.051 0.000 0.890 60 L HN 0.167 nan 8.230 nan 0.000 0.432 61 K N -1.816 118.473 120.400 -0.185 0.000 2.020 61 K HA -0.254 4.060 4.320 -0.009 0.000 0.212 61 K C 2.201 178.794 176.600 -0.013 0.000 1.050 61 K CA 1.851 58.036 56.287 -0.170 0.000 0.929 61 K CB -0.254 32.074 32.500 -0.287 0.000 0.714 61 K HN 0.169 nan 8.250 nan 0.000 0.443 62 Y N 0.298 120.572 120.300 -0.044 0.000 2.114 62 Y HA -0.201 4.343 4.550 -0.009 0.000 0.284 62 Y C 2.338 178.225 175.900 -0.021 0.000 1.143 62 Y CA 0.699 58.781 58.100 -0.031 0.000 1.135 62 Y CB -0.929 37.517 38.460 -0.024 0.000 0.980 62 Y HN -0.135 nan 8.280 nan 0.000 0.499 63 V N -0.069 119.941 119.914 0.160 0.000 2.343 63 V HA -0.289 3.825 4.120 -0.009 0.000 0.247 63 V C 2.446 178.577 176.094 0.062 0.000 1.051 63 V CA 1.596 63.952 62.300 0.094 0.000 1.036 63 V CB -0.937 30.938 31.823 0.087 0.000 0.654 63 V HN 0.320 nan 8.190 nan 0.000 0.451 64 L N -0.394 120.856 121.223 0.045 0.000 2.017 64 L HA -0.219 4.115 4.340 -0.009 0.000 0.208 64 L C 2.571 179.453 176.870 0.021 0.000 1.073 64 L CA 1.884 56.739 54.840 0.025 0.000 0.745 64 L CB -0.530 41.530 42.059 0.002 0.000 0.894 64 L HN 0.350 nan 8.230 nan 0.000 0.432 65 E N -0.606 119.611 120.200 0.029 0.000 2.106 65 E HA -0.253 4.092 4.350 -0.009 0.000 0.192 65 E C 2.009 178.621 176.600 0.021 0.000 0.984 65 E CA 0.897 57.311 56.400 0.023 0.000 0.806 65 E CB 0.036 29.757 29.700 0.036 0.000 0.750 65 E HN 0.309 nan 8.360 nan 0.000 0.458 66 E N 1.009 121.227 120.200 0.029 0.000 2.118 66 E HA -0.165 4.180 4.350 -0.009 0.000 0.195 66 E C 1.627 178.234 176.600 0.013 0.000 0.992 66 E CA 1.395 57.804 56.400 0.014 0.000 0.804 66 E CB -0.137 29.571 29.700 0.014 0.000 0.741 66 E HN 0.231 nan 8.360 nan 0.000 0.458 67 A N -0.809 122.022 122.820 0.019 0.000 2.206 67 A HA 0.331 4.645 4.320 -0.009 0.000 0.211 67 A C 1.742 179.332 177.584 0.011 0.000 1.158 67 A CA 0.938 52.986 52.037 0.019 0.000 0.761 67 A CB -0.575 18.441 19.000 0.026 0.000 0.801 67 A HN 0.540 nan 8.150 nan 0.000 0.473 68 G N -1.221 107.583 108.800 0.007 0.000 2.132 68 G HA2 -0.198 3.756 3.960 -0.009 0.000 0.234 68 G HA3 -0.198 3.756 3.960 -0.009 0.000 0.234 68 G C 0.421 175.318 174.900 -0.005 0.000 0.989 68 G CA 0.679 45.780 45.100 0.001 0.000 0.676 68 G HN 0.834 nan 8.290 nan 0.000 0.522 69 S N -1.009 114.689 115.700 -0.004 0.000 2.561 69 S HA 0.943 5.408 4.470 -0.009 0.000 0.282 69 S C 0.513 175.101 174.600 -0.021 0.000 1.123 69 S CA 0.959 59.151 58.200 -0.014 0.000 1.011 69 S CB 1.431 64.625 63.200 -0.010 0.000 1.244 69 S HN 1.902 nan 8.310 nan 0.000 0.503 70 S N -0.466 115.214 115.700 -0.032 0.000 2.615 70 S HA 0.323 4.787 4.470 -0.009 0.000 0.268 70 S C 0.496 175.063 174.600 -0.054 0.000 1.146 70 S CA -0.769 57.402 58.200 -0.049 0.000 0.818 70 S CB 0.384 63.547 63.200 -0.061 0.000 1.111 70 S HN 0.482 nan 8.310 nan 0.000 0.465 71 M N 1.246 120.794 119.600 -0.086 0.000 2.149 71 M HA -0.092 4.383 4.480 -0.009 0.000 0.261 71 M C 0.940 177.252 176.300 0.020 0.000 1.064 71 M CA 1.618 56.885 55.300 -0.055 0.000 1.102 71 M CB -1.705 30.718 32.600 -0.296 0.000 1.369 71 M HN 0.726 nan 8.290 nan 0.000 0.408 72 D N 0.796 121.088 120.400 -0.180 0.000 2.265 72 D HA -0.126 4.508 4.640 -0.009 0.000 0.208 72 D C 1.211 177.106 176.300 -0.675 0.000 0.977 72 D CA 1.141 54.843 54.000 -0.497 0.000 0.871 72 D CB -0.102 40.552 40.800 -0.244 0.000 0.925 72 D HN 0.432 nan 8.370 nan 0.000 0.485 73 K N -0.087 120.151 120.400 -0.270 0.000 2.455 73 K HA 0.200 4.514 4.320 -0.009 0.000 0.206 73 K C -0.316 176.290 176.600 0.010 0.000 1.027 73 K CA -0.174 56.037 56.287 -0.126 0.000 1.113 73 K CB 1.805 34.263 32.500 -0.069 0.000 0.850 73 K HN -0.118 nan 8.250 nan 0.000 0.503 74 V N 2.489 122.477 119.914 0.124 0.000 2.455 74 V HA -0.025 4.089 4.120 -0.009 0.000 0.273 74 V C 1.333 177.595 176.094 0.279 0.000 1.045 74 V CA -0.044 62.403 62.300 0.245 0.000 0.976 74 V CB 1.217 33.285 31.823 0.408 0.000 0.993 74 V HN 0.174 nan 8.190 nan 0.000 0.475 75 V N 2.268 122.256 119.914 0.124 0.000 3.125 75 V HA 0.411 4.526 4.120 -0.009 0.000 0.249 75 V C 0.444 176.555 176.094 0.030 0.000 1.113 75 V CA 0.699 63.041 62.300 0.071 0.000 1.106 75 V CB -0.062 31.781 31.823 0.033 0.000 0.768 75 V HN 0.726 nan 8.190 nan 0.000 0.468 76 K N 1.175 121.603 120.400 0.047 0.000 2.569 76 K HA 0.577 4.891 4.320 -0.009 0.000 0.259 76 K C -0.704 175.957 176.600 0.103 0.000 0.932 76 K CA 0.468 56.786 56.287 0.051 0.000 0.833 76 K CB 1.875 34.407 32.500 0.053 0.000 1.340 76 K HN 0.488 nan 8.250 nan 0.000 0.429 77 T N -0.755 113.876 114.554 0.128 0.000 2.916 77 T HA 0.746 5.090 4.350 -0.009 0.000 0.292 77 T C -0.822 173.985 174.700 0.177 0.000 1.064 77 T CA -0.704 61.519 62.100 0.204 0.000 1.011 77 T CB 1.767 70.844 68.868 0.349 0.000 1.152 77 T HN 0.392 nan 8.240 nan 0.000 0.510 78 T N 1.211 115.877 114.554 0.187 0.000 2.841 78 T HA 0.556 4.900 4.350 -0.009 0.000 0.285 78 T C -0.722 174.048 174.700 0.116 0.000 0.991 78 T CA -0.573 61.624 62.100 0.160 0.000 0.966 78 T CB 0.427 69.407 68.868 0.186 0.000 0.962 78 T HN 0.944 nan 8.240 nan 0.000 0.438 79 C N 4.421 123.750 119.300 0.047 0.000 2.322 79 C HA 0.738 5.192 4.460 -0.009 0.000 0.324 79 C C -0.474 174.288 174.990 -0.381 0.000 1.284 79 C CA -1.069 57.896 59.018 -0.089 0.000 1.606 79 C CB -0.578 27.186 27.740 0.039 0.000 2.251 79 C HN 0.712 nan 8.230 nan 0.000 0.502 80 L N 4.144 125.060 121.223 -0.512 0.000 2.333 80 L HA 0.675 5.009 4.340 -0.009 0.000 0.280 80 L C -0.188 176.370 176.870 -0.520 0.000 1.004 80 L CA -0.064 54.320 54.840 -0.759 0.000 0.820 80 L CB 0.853 42.536 42.059 -0.626 0.000 1.247 80 L HN 0.529 nan 8.230 nan 0.000 0.416 81 L N 1.664 122.615 121.223 -0.454 0.000 2.342 81 L HA 0.641 4.976 4.340 -0.009 0.000 0.271 81 L C 1.041 177.804 176.870 -0.179 0.000 1.008 81 L CA -0.612 54.059 54.840 -0.283 0.000 0.818 81 L CB 2.082 44.019 42.059 -0.203 0.000 1.296 81 L HN 0.776 nan 8.230 nan 0.000 0.427 82 A N 0.608 123.354 122.820 -0.123 0.000 2.016 82 A HA -0.026 4.289 4.320 -0.009 0.000 0.217 82 A C 0.329 177.884 177.584 -0.050 0.000 1.162 82 A CA 1.134 53.126 52.037 -0.075 0.000 0.662 82 A CB -0.116 18.841 19.000 -0.070 0.000 0.812 82 A HN 0.710 nan 8.150 nan 0.000 0.450 83 D N -1.740 118.632 120.400 -0.046 0.000 2.763 83 D HA 0.305 4.939 4.640 -0.009 0.000 0.235 83 D C 0.324 176.623 176.300 -0.002 0.000 1.334 83 D CA -0.617 53.371 54.000 -0.019 0.000 0.950 83 D CB 1.058 41.850 40.800 -0.013 0.000 1.433 83 D HN -0.081 nan 8.370 nan 0.000 0.580 84 I N 3.657 124.228 120.570 0.001 0.000 2.423 84 I HA -0.193 3.972 4.170 -0.009 0.000 0.254 84 I C 1.780 177.941 176.117 0.074 0.000 1.151 84 I CA 1.464 62.772 61.300 0.015 0.000 1.421 84 I CB 0.065 38.051 38.000 -0.024 0.000 1.079 84 I HN 0.295 nan 8.210 nan 0.000 0.431 85 K N 0.619 121.052 120.400 0.054 0.000 2.218 85 K HA -0.166 4.149 4.320 -0.009 0.000 0.205 85 K C 1.442 178.101 176.600 0.098 0.000 1.046 85 K CA 1.273 57.600 56.287 0.068 0.000 0.933 85 K CB -0.464 32.058 32.500 0.037 0.000 0.728 85 K HN 0.358 nan 8.250 nan 0.000 0.454 86 D N -0.916 119.539 120.400 0.092 0.000 2.336 86 D HA -0.058 4.576 4.640 -0.009 0.000 0.229 86 D C 1.135 177.540 176.300 0.175 0.000 1.061 86 D CA 0.113 54.171 54.000 0.097 0.000 0.875 86 D CB -0.050 40.777 40.800 0.045 0.000 0.904 86 D HN 0.096 nan 8.370 nan 0.000 0.525 87 F N 1.473 121.459 119.950 0.061 0.000 2.146 87 F HA -0.031 4.493 4.527 -0.005 0.000 0.298 87 F C 2.188 178.088 175.800 0.166 0.000 1.096 87 F CA 1.638 59.711 58.000 0.122 0.000 1.275 87 F CB -0.371 38.669 39.000 0.065 0.000 1.008 87 F HN -0.019 nan 8.300 nan 0.000 0.480 88 G N -0.066 108.751 108.800 0.028 0.000 2.404 88 G HA2 -0.173 3.781 3.960 -0.009 0.000 0.215 88 G HA3 -0.173 3.781 3.960 -0.009 0.000 0.215 88 G C 1.762 176.588 174.900 -0.122 0.000 1.174 88 G CA 1.146 46.183 45.100 -0.106 0.000 0.780 88 G HN 0.323 nan 8.290 nan 0.000 0.537 89 V N 0.805 120.706 119.914 -0.021 0.000 2.261 89 V HA -0.156 3.958 4.120 -0.009 0.000 0.246 89 V C 2.338 178.416 176.094 -0.026 0.000 1.047 89 V CA 1.953 64.245 62.300 -0.012 0.000 1.015 89 V CB -0.812 31.029 31.823 0.030 0.000 0.642 89 V HN 0.370 nan 8.190 nan 0.000 0.446 90 F N 2.349 122.236 119.950 -0.105 0.000 2.043 90 F HA -0.328 4.193 4.527 -0.010 0.000 0.297 90 F C 2.296 178.015 175.800 -0.135 0.000 1.118 90 F CA 2.562 60.505 58.000 -0.096 0.000 1.202 90 F CB -0.817 38.126 39.000 -0.094 0.000 0.965 90 F HN 0.270 nan 8.300 nan 0.000 0.482 91 N N 0.347 118.660 118.700 -0.644 0.000 2.166 91 N HA -0.084 4.650 4.740 -0.009 0.000 0.186 91 N C 2.122 177.376 175.510 -0.426 0.000 1.019 91 N CA 1.677 54.248 53.050 -0.798 0.000 0.856 91 N CB -0.982 36.918 38.487 -0.978 0.000 0.993 91 N HN 0.443 nan 8.380 nan 0.000 0.426 92 G N 0.701 109.323 108.800 -0.297 0.000 2.491 92 G HA2 -0.226 3.728 3.960 -0.009 0.000 0.218 92 G HA3 -0.226 3.728 3.960 -0.009 0.000 0.218 92 G C 1.599 176.406 174.900 -0.154 0.000 1.180 92 G CA 1.043 46.043 45.100 -0.166 0.000 0.774 92 G HN 0.396 nan 8.290 nan 0.000 0.562 93 I N -0.818 119.636 120.570 -0.194 0.000 2.315 93 I HA -0.119 4.046 4.170 -0.009 0.000 0.248 93 I C 2.419 178.425 176.117 -0.185 0.000 1.117 93 I CA 1.009 62.214 61.300 -0.159 0.000 1.404 93 I CB -0.255 37.677 38.000 -0.114 0.000 1.071 93 I HN 0.284 nan 8.210 nan 0.000 0.419 94 Y N 1.677 121.682 120.300 -0.493 0.000 2.128 94 Y HA -0.334 4.211 4.550 -0.008 0.000 0.284 94 Y C 2.535 178.379 175.900 -0.094 0.000 1.154 94 Y CA 1.723 59.595 58.100 -0.380 0.000 1.149 94 Y CB -0.205 37.833 38.460 -0.702 0.000 0.976 94 Y HN 0.124 nan 8.280 nan 0.000 0.505 95 A N 0.283 123.148 122.820 0.075 0.000 1.933 95 A HA -0.199 4.115 4.320 -0.009 0.000 0.218 95 A C 2.026 179.607 177.584 -0.005 0.000 1.175 95 A CA 1.848 53.926 52.037 0.069 0.000 0.628 95 A CB -0.711 18.314 19.000 0.040 0.000 0.814 95 A HN 0.667 nan 8.150 nan 0.000 0.444 96 E N -0.200 119.967 120.200 -0.055 0.000 2.058 96 E HA -0.153 4.191 4.350 -0.009 0.000 0.194 96 E C 2.307 178.846 176.600 -0.102 0.000 0.997 96 E CA 1.082 57.441 56.400 -0.068 0.000 0.801 96 E CB -0.305 29.349 29.700 -0.077 0.000 0.746 96 E HN 0.625 nan 8.360 nan 0.000 0.450 97 A N 0.385 123.099 122.820 -0.177 0.000 1.930 97 A HA -0.129 4.185 4.320 -0.009 0.000 0.217 97 A C 1.779 179.147 177.584 -0.359 0.000 1.175 97 A CA 1.075 52.934 52.037 -0.298 0.000 0.627 97 A CB -0.429 18.323 19.000 -0.414 0.000 0.815 97 A HN 0.164 nan 8.150 nan 0.000 0.443 98 F N -0.925 118.890 119.950 -0.226 0.000 2.473 98 F HA 0.313 4.834 4.527 -0.009 0.000 0.294 98 F C 2.049 177.811 175.800 -0.064 0.000 1.103 98 F CA 0.570 58.473 58.000 -0.163 0.000 1.442 98 F CB -0.243 38.600 39.000 -0.261 0.000 1.097 98 F HN 0.463 nan 8.300 nan 0.000 0.547 99 G N 0.918 109.775 108.800 0.094 0.000 2.565 99 G HA2 -0.427 3.527 3.960 -0.009 0.000 0.295 99 G HA3 -0.427 3.527 3.960 -0.009 0.000 0.295 99 G C 1.062 176.011 174.900 0.082 0.000 1.165 99 G CA 0.690 45.825 45.100 0.059 0.000 0.977 99 G HN 0.252 nan 8.290 nan 0.000 0.546 100 N N 0.790 119.542 118.700 0.086 0.000 2.446 100 N HA 0.099 4.834 4.740 -0.009 0.000 0.179 100 N C 0.859 176.435 175.510 0.110 0.000 1.054 100 N CA 1.022 54.117 53.050 0.076 0.000 0.905 100 N CB -0.220 38.303 38.487 0.059 0.000 0.973 100 N HN 0.690 nan 8.380 nan 0.000 0.448 101 H N 1.320 120.422 119.070 0.054 0.000 2.848 101 H HA 0.185 4.736 4.556 -0.009 0.000 0.341 101 H C -0.366 174.937 175.328 -0.043 0.000 1.060 101 H CA 0.466 56.537 56.048 0.039 0.000 1.444 101 H CB 0.365 30.200 29.762 0.121 0.000 1.446 101 H HN -0.153 nan 8.280 nan 0.000 0.583 102 K N 6.856 126.903 120.400 -0.587 0.000 2.646 102 K HA 0.260 4.574 4.320 -0.009 0.000 0.210 102 K C -2.538 173.711 176.600 -0.585 0.000 1.020 102 K CA -1.741 54.271 56.287 -0.460 0.000 1.040 102 K CB 1.248 33.625 32.500 -0.205 0.000 1.253 102 K HN 0.538 nan 8.250 nan 0.000 0.532 103 P HA 0.104 nan 4.420 nan 0.000 0.274 103 P C -0.410 176.761 177.300 -0.215 0.000 1.256 103 P CA -0.534 62.298 63.100 -0.447 0.000 0.795 103 P CB 0.607 32.044 31.700 -0.439 0.000 1.038 104 A N 1.399 124.152 122.820 -0.111 0.000 2.386 104 A HA 0.489 4.803 4.320 -0.009 0.000 0.248 104 A C 0.366 177.942 177.584 -0.014 0.000 1.082 104 A CA 0.156 52.165 52.037 -0.047 0.000 0.789 104 A CB -0.124 18.866 19.000 -0.016 0.000 1.025 104 A HN 0.653 nan 8.150 nan 0.000 0.490 105 R N -0.107 120.398 120.500 0.008 0.000 2.710 105 R HA 0.630 4.965 4.340 -0.009 0.000 0.270 105 R C -1.545 174.784 176.300 0.048 0.000 1.021 105 R CA -0.109 56.013 56.100 0.036 0.000 0.889 105 R CB 1.716 32.017 30.300 0.001 0.000 1.243 105 R HN 1.252 nan 8.270 nan 0.000 0.464 106 A N 1.582 124.452 122.820 0.083 0.000 2.449 106 A HA 0.710 5.024 4.320 -0.009 0.000 0.302 106 A C -1.566 176.103 177.584 0.142 0.000 1.048 106 A CA -0.614 51.489 52.037 0.110 0.000 0.708 106 A CB 1.630 20.713 19.000 0.138 0.000 1.274 106 A HN 0.804 nan 8.150 nan 0.000 0.410 107 C N 2.693 122.083 119.300 0.149 0.000 2.783 107 C HA 0.977 5.432 4.460 -0.009 0.000 0.312 107 C C -1.603 173.493 174.990 0.177 0.000 1.182 107 C CA -0.883 58.200 59.018 0.109 0.000 1.432 107 C CB 0.227 28.024 27.740 0.096 0.000 1.933 107 C HN 1.540 nan 8.230 nan 0.000 0.473 108 F N 2.865 122.773 119.950 -0.069 0.000 2.719 108 F HA 0.763 5.286 4.527 -0.007 0.000 0.309 108 F C -0.622 175.133 175.800 -0.076 0.000 1.138 108 F CA -0.537 57.412 58.000 -0.085 0.000 0.943 108 F CB 0.622 39.585 39.000 -0.062 0.000 1.304 108 F HN 0.862 nan 8.300 nan 0.000 0.445 109 A N 1.994 124.855 122.820 0.070 0.000 2.320 109 A HA 0.820 5.134 4.320 -0.009 0.000 0.287 109 A C 0.084 177.774 177.584 0.176 0.000 1.181 109 A CA -0.020 52.012 52.037 -0.009 0.000 0.831 109 A CB 0.059 19.062 19.000 0.004 0.000 1.102 109 A HN 1.582 nan 8.150 nan 0.000 0.513 110 A N 1.689 124.533 122.820 0.039 0.000 2.272 110 A HA 0.606 4.921 4.320 -0.009 0.000 0.275 110 A C 1.461 179.090 177.584 0.073 0.000 1.096 110 A CA 0.195 52.324 52.037 0.152 0.000 0.822 110 A CB 0.026 19.058 19.000 0.055 0.000 1.088 110 A HN 1.854 nan 8.150 nan 0.000 0.495 111 A N -0.076 122.787 122.820 0.072 0.000 1.929 111 A HA 0.470 4.785 4.320 -0.009 0.000 0.216 111 A C 1.115 178.707 177.584 0.014 0.000 1.176 111 A CA 1.894 53.952 52.037 0.034 0.000 0.628 111 A CB -0.448 18.571 19.000 0.031 0.000 0.816 111 A HN 2.320 nan 8.150 nan 0.000 0.444 112 A N -1.963 120.866 122.820 0.015 0.000 2.608 112 A HA 0.663 4.978 4.320 -0.009 0.000 0.292 112 A C -1.164 176.420 177.584 -0.000 0.000 1.066 112 A CA -0.531 51.505 52.037 -0.001 0.000 0.676 112 A CB 0.534 19.535 19.000 0.002 0.000 1.277 112 A HN 0.277 nan 8.150 nan 0.000 0.413 113 L N 0.586 121.804 121.223 -0.009 0.000 2.301 113 L HA 0.586 4.920 4.340 -0.009 0.000 0.264 113 L C -2.315 174.568 176.870 0.022 0.000 1.016 113 L CA -2.397 52.442 54.840 -0.002 0.000 0.821 113 L CB 2.165 44.214 42.059 -0.018 0.000 1.346 113 L HN 0.462 nan 8.230 nan 0.000 0.429 114 P HA 0.076 nan 4.420 nan 0.000 0.265 114 P C -0.551 176.816 177.300 0.111 0.000 1.193 114 P CA 0.032 63.156 63.100 0.040 0.000 0.765 114 P CB 0.319 32.019 31.700 0.001 0.000 0.823 115 K N 1.729 122.195 120.400 0.111 0.000 3.407 115 K HA -0.220 4.095 4.320 -0.009 0.000 0.312 115 K C 0.976 177.677 176.600 0.168 0.000 1.302 115 K CA 0.767 57.168 56.287 0.191 0.000 0.931 115 K CB -2.286 30.390 32.500 0.293 0.000 1.257 115 K HN 0.962 nan 8.250 nan 0.000 0.454 116 G N -0.325 108.508 108.800 0.056 0.000 2.143 116 G HA2 -0.276 3.678 3.960 -0.009 0.000 0.249 116 G HA3 -0.276 3.678 3.960 -0.009 0.000 0.249 116 G C 0.258 175.061 174.900 -0.160 0.000 0.981 116 G CA 0.516 45.579 45.100 -0.062 0.000 0.665 116 G HN 0.939 nan 8.290 nan 0.000 0.528 117 A N -0.298 122.509 122.820 -0.022 0.000 2.540 117 A HA 0.562 4.876 4.320 -0.009 0.000 0.239 117 A C 1.533 179.072 177.584 -0.074 0.000 1.061 117 A CA 0.723 52.756 52.037 -0.007 0.000 0.758 117 A CB 0.182 19.347 19.000 0.275 0.000 0.991 117 A HN 0.867 nan 8.150 nan 0.000 0.502 118 L N 2.055 123.213 121.223 -0.107 0.000 2.478 118 L HA 0.135 4.469 4.340 -0.009 0.000 0.223 118 L C 0.449 177.262 176.870 -0.094 0.000 1.140 118 L CA 0.568 55.353 54.840 -0.092 0.000 0.842 118 L CB -0.168 41.843 42.059 -0.081 0.000 0.953 118 L HN 0.560 nan 8.230 nan 0.000 0.452 119 V N -0.613 119.259 119.914 -0.071 0.000 3.036 119 V HA 0.381 4.495 4.120 -0.009 0.000 0.288 119 V C -1.922 174.125 176.094 -0.078 0.000 1.407 119 V CA -0.587 61.622 62.300 -0.151 0.000 0.983 119 V CB 2.367 34.089 31.823 -0.168 0.000 1.128 119 V HN 0.204 nan 8.190 nan 0.000 0.439 120 E N 4.358 124.476 120.200 -0.136 0.000 2.290 120 E HA 0.749 5.093 4.350 -0.009 0.000 0.274 120 E C -2.257 174.314 176.600 -0.049 0.000 0.889 120 E CA -0.587 55.783 56.400 -0.050 0.000 0.760 120 E CB 2.516 32.186 29.700 -0.049 0.000 1.206 120 E HN 0.625 nan 8.360 nan 0.000 0.419 121 V N 4.126 124.072 119.914 0.052 0.000 2.577 121 V HA 0.354 4.468 4.120 -0.009 0.000 0.303 121 V C -0.426 175.749 176.094 0.135 0.000 1.042 121 V CA -0.695 61.682 62.300 0.128 0.000 0.872 121 V CB 1.542 33.527 31.823 0.270 0.000 0.998 121 V HN 0.785 nan 8.190 nan 0.000 0.423 122 E N 3.685 123.971 120.200 0.143 0.000 2.299 122 E HA 0.897 5.242 4.350 -0.009 0.000 0.260 122 E C -0.725 175.980 176.600 0.175 0.000 0.944 122 E CA -0.776 55.712 56.400 0.146 0.000 0.815 122 E CB 2.435 32.214 29.700 0.132 0.000 1.252 122 E HN 0.842 nan 8.360 nan 0.000 0.418 123 C N -0.515 118.881 119.300 0.160 0.000 3.292 123 C HA 0.701 5.156 4.460 -0.009 0.000 0.338 123 C C -1.303 173.749 174.990 0.102 0.000 1.323 123 C CA -0.897 58.214 59.018 0.155 0.000 1.232 123 C CB -0.245 27.612 27.740 0.195 0.000 1.517 123 C HN 0.845 nan 8.230 nan 0.000 0.470 124 I N 2.253 122.854 120.570 0.051 0.000 2.404 124 I HA 0.733 4.898 4.170 -0.009 0.000 0.293 124 I C 0.519 176.594 176.117 -0.070 0.000 0.992 124 I CA -0.114 61.127 61.300 -0.098 0.000 1.149 124 I CB 1.786 39.706 38.000 -0.134 0.000 1.315 124 I HN 1.134 nan 8.210 nan 0.000 0.446 125 A N 3.654 126.399 122.820 -0.126 0.000 2.479 125 A HA 0.799 5.113 4.320 -0.009 0.000 0.296 125 A C -0.549 176.975 177.584 -0.099 0.000 1.121 125 A CA -0.588 51.415 52.037 -0.056 0.000 0.743 125 A CB 1.944 20.942 19.000 -0.003 0.000 1.323 125 A HN 0.540 nan 8.150 nan 0.000 0.415 126 T N 0.663 115.187 114.554 -0.050 0.000 2.907 126 T HA 0.586 4.931 4.350 -0.009 0.000 0.284 126 T C 0.220 174.902 174.700 -0.031 0.000 1.004 126 T CA -0.452 61.621 62.100 -0.044 0.000 1.063 126 T CB -0.083 68.772 68.868 -0.023 0.000 0.992 126 T HN 0.466 nan 8.240 nan 0.000 0.483 127 L N 0.000 121.210 121.223 -0.022 0.000 2.949 127 L HA 0.000 4.334 4.340 -0.009 0.000 0.249 127 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 127 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502