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 2nvt_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLXXXXXXXX XXXXTRSWRP PQAGDRSLAD DYDYVMYGTA DATA SEQUENCE YKFEEVSKDL IAVYYSFGGL LMRLEGNYRN LNNLKQENAY LLIRR 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 0.000 174.604 174.600 0.006 0.000 1.055 2 S CA 0.000 58.217 58.200 0.028 0.000 1.107 2 S CB 0.000 63.217 63.200 0.029 0.000 0.593 3 N N 1.574 120.279 118.700 0.008 0.000 4.208 3 N HA -0.096 4.644 4.740 0.000 0.000 0.319 3 N C -0.945 174.587 175.510 0.038 0.000 2.217 3 N CA 0.780 53.845 53.050 0.025 0.000 2.811 3 N CB -0.319 38.187 38.487 0.033 0.000 0.338 3 N HN 0.407 nan 8.380 nan 0.000 0.599 4 T N 2.939 117.518 114.554 0.042 0.000 2.766 4 T HA 0.398 4.748 4.350 0.000 0.000 0.295 4 T C 1.758 176.511 174.700 0.088 0.000 1.024 4 T CA -0.069 62.064 62.100 0.055 0.000 1.018 4 T CB 1.043 69.938 68.868 0.046 0.000 1.002 4 T HN 0.455 nan 8.240 nan 0.000 0.532 5 L N -1.037 120.261 121.223 0.126 0.000 3.017 5 L HA 0.497 4.837 4.340 0.000 0.000 0.265 5 L C -0.407 176.633 176.870 0.284 0.000 1.128 5 L CA -0.064 54.882 54.840 0.176 0.000 0.984 5 L CB 0.643 42.807 42.059 0.175 0.000 1.464 5 L HN 0.509 nan 8.230 nan 0.000 0.556 6 F N 0.370 120.373 119.950 0.087 0.000 2.628 6 F HA 0.630 5.157 4.527 0.000 0.000 0.309 6 F C -2.140 173.719 175.800 0.098 0.000 1.108 6 F CA -0.959 57.107 58.000 0.109 0.000 0.971 6 F CB 1.781 40.858 39.000 0.128 0.000 1.279 6 F HN -0.239 nan 8.300 nan 0.000 0.441 7 D N 3.650 123.530 120.400 -0.866 0.000 2.936 7 D HA 0.441 5.081 4.640 0.000 0.000 0.238 7 D C -2.074 173.669 176.300 -0.929 0.000 1.248 7 D CA 0.175 53.719 54.000 -0.760 0.000 0.903 7 D CB 1.858 42.498 40.800 -0.267 0.000 1.544 7 D HN 0.637 nan 8.370 nan 0.000 0.543 8 D N 2.049 121.978 120.400 -0.786 0.000 2.683 8 D HA 0.365 5.005 4.640 0.000 0.000 0.246 8 D C -1.191 174.870 176.300 -0.399 0.000 1.238 8 D CA -0.372 53.330 54.000 -0.496 0.000 0.759 8 D CB 1.604 42.144 40.800 -0.433 0.000 1.349 8 D HN 0.328 nan 8.370 nan 0.000 0.426 9 I N 2.539 122.889 120.570 -0.367 0.000 2.354 9 I HA 0.359 4.529 4.170 0.000 0.000 0.286 9 I C -0.374 175.603 176.117 -0.234 0.000 1.007 9 I CA -0.559 60.628 61.300 -0.188 0.000 1.167 9 I CB 0.712 38.661 38.000 -0.085 0.000 1.320 9 I HN 0.099 nan 8.210 nan 0.000 0.458 10 F N 3.579 123.564 119.950 0.059 0.000 2.399 10 F HA 0.457 4.984 4.527 0.000 0.000 0.328 10 F C 0.503 176.334 175.800 0.051 0.000 1.084 10 F CA -0.646 57.395 58.000 0.068 0.000 1.053 10 F CB 1.135 40.185 39.000 0.083 0.000 1.209 10 F HN 0.371 nan 8.300 nan 0.000 0.502 11 Q N 1.584 121.533 119.800 0.250 0.000 2.314 11 Q HA 0.474 4.814 4.340 0.000 0.000 0.259 11 Q C -1.558 174.525 176.000 0.139 0.000 0.951 11 Q CA -0.539 55.354 55.803 0.149 0.000 0.909 11 Q CB 1.410 30.209 28.738 0.102 0.000 1.236 11 Q HN 0.524 nan 8.270 nan 0.000 0.444 12 V N 4.474 124.448 119.914 0.100 0.000 2.415 12 V HA 0.115 4.235 4.120 0.000 0.000 0.267 12 V C 0.732 176.855 176.094 0.048 0.000 1.042 12 V CA 0.635 62.974 62.300 0.065 0.000 1.000 12 V CB 0.555 32.405 31.823 0.044 0.000 1.015 12 V HN 0.979 nan 8.190 nan 0.000 0.478 13 S N 2.600 118.327 115.700 0.045 0.000 2.568 13 S HA 0.371 4.841 4.470 0.000 0.000 0.232 13 S C 0.140 174.756 174.600 0.026 0.000 0.975 13 S CA -0.364 57.858 58.200 0.037 0.000 0.949 13 S CB 0.087 63.313 63.200 0.044 0.000 0.829 13 S HN 0.815 nan 8.310 nan 0.000 0.479 14 E N -0.001 120.212 120.200 0.021 0.000 2.649 14 E HA 0.262 4.612 4.350 0.000 0.000 0.308 14 E C -2.229 174.380 176.600 0.015 0.000 1.017 14 E CA -0.442 55.969 56.400 0.017 0.000 0.848 14 E CB 2.084 31.795 29.700 0.018 0.000 1.240 14 E HN 0.127 nan 8.360 nan 0.000 0.421 15 V N 4.622 124.544 119.914 0.014 0.000 2.289 15 V HA 0.355 4.475 4.120 0.000 0.000 0.272 15 V C -1.035 175.072 176.094 0.021 0.000 1.026 15 V CA -0.463 61.847 62.300 0.016 0.000 0.807 15 V CB 1.195 33.022 31.823 0.006 0.000 1.044 15 V HN 0.695 nan 8.190 nan 0.000 0.443 16 D N 8.357 128.775 120.400 0.029 0.000 2.339 16 D HA 0.359 4.999 4.640 0.000 0.000 0.241 16 D C -2.173 174.157 176.300 0.050 0.000 1.183 16 D CA -1.349 52.670 54.000 0.032 0.000 0.859 16 D CB 2.260 43.079 40.800 0.031 0.000 1.067 16 D HN 0.456 nan 8.370 nan 0.000 0.484 17 P HA 0.196 nan 4.420 nan 0.000 0.236 17 P C 0.450 177.780 177.300 0.050 0.000 1.749 17 P CA -0.393 62.745 63.100 0.064 0.000 0.994 17 P CB 0.134 31.861 31.700 0.045 0.000 1.599 18 G N 1.862 110.678 108.800 0.026 0.000 2.198 18 G HA2 -0.169 3.791 3.960 0.000 0.000 0.280 18 G HA3 -0.169 3.791 3.960 0.000 0.000 0.280 18 G C 0.774 175.560 174.900 -0.190 0.000 0.954 18 G CA -0.173 44.892 45.100 -0.059 0.000 1.281 18 G HN 0.250 nan 8.290 nan 0.000 0.373 19 R N 0.272 120.684 120.500 -0.146 0.000 3.826 19 R HA -0.225 4.115 4.340 0.000 0.000 0.295 19 R C -0.340 175.828 176.300 -0.220 0.000 1.200 19 R CA 1.286 57.273 56.100 -0.188 0.000 0.818 19 R CB -1.733 28.430 30.300 -0.229 0.000 1.216 19 R HN 0.716 nan 8.270 nan 0.000 0.513 20 Y N -1.616 118.690 120.300 0.011 0.000 2.567 20 Y HA 0.295 4.845 4.550 0.000 0.000 0.333 20 Y C 1.513 177.421 175.900 0.015 0.000 1.106 20 Y CA -1.159 56.949 58.100 0.013 0.000 1.157 20 Y CB 1.114 39.586 38.460 0.018 0.000 1.277 20 Y HN -0.170 nan 8.280 nan 0.000 0.490 21 N N -0.296 118.532 118.700 0.214 0.000 2.317 21 N HA 0.030 4.770 4.740 0.000 0.000 0.199 21 N C 0.719 176.276 175.510 0.078 0.000 1.145 21 N CA 0.387 53.504 53.050 0.111 0.000 0.882 21 N CB 0.559 39.097 38.487 0.085 0.000 1.113 21 N HN 0.584 nan 8.380 nan 0.000 0.486 22 K N -0.054 120.386 120.400 0.066 0.000 2.344 22 K HA 0.262 4.582 4.320 0.000 0.000 0.200 22 K C 0.867 177.496 176.600 0.049 0.000 1.132 22 K CA 0.196 56.509 56.287 0.043 0.000 0.935 22 K CB 0.571 33.081 32.500 0.016 0.000 1.089 22 K HN -0.168 nan 8.250 nan 0.000 0.496 23 V N 1.477 121.406 119.914 0.024 0.000 3.295 23 V HA 0.236 4.356 4.120 0.000 0.000 0.308 23 V C 0.008 176.154 176.094 0.088 0.000 1.068 23 V CA -0.466 61.842 62.300 0.013 0.000 1.062 23 V CB 1.625 33.361 31.823 -0.146 0.000 1.162 23 V HN 0.338 nan 8.190 nan 0.000 0.456 24 C N 1.607 120.961 119.300 0.091 0.000 3.247 24 C HA 0.433 4.893 4.460 0.000 0.000 0.375 24 C C -0.375 174.672 174.990 0.094 0.000 1.102 24 C CA -1.149 57.932 59.018 0.105 0.000 1.227 24 C CB 1.770 29.556 27.740 0.076 0.000 1.586 24 C HN 0.970 nan 8.230 nan 0.000 0.544 25 R N 2.111 122.669 120.500 0.096 0.000 2.349 25 R HA 0.800 5.140 4.340 0.000 0.000 0.299 25 R C -1.130 175.199 176.300 0.048 0.000 1.027 25 R CA -0.168 55.978 56.100 0.076 0.000 0.958 25 R CB 0.730 31.078 30.300 0.079 0.000 1.047 25 R HN 0.614 nan 8.270 nan 0.000 0.468 26 I N 2.309 122.899 120.570 0.032 0.000 2.608 26 I HA 0.316 4.486 4.170 0.000 0.000 0.295 26 I C -1.163 174.951 176.117 -0.004 0.000 1.049 26 I CA -0.541 60.766 61.300 0.011 0.000 1.063 26 I CB 2.168 40.168 38.000 0.000 0.000 1.248 26 I HN 0.644 nan 8.210 nan 0.000 0.424 27 E N 4.714 124.913 120.200 -0.001 0.000 2.176 27 E HA 0.861 5.211 4.350 0.000 0.000 0.267 27 E C -1.586 175.015 176.600 0.003 0.000 0.893 27 E CA -0.579 55.819 56.400 -0.004 0.000 0.761 27 E CB 1.655 31.363 29.700 0.013 0.000 1.133 27 E HN 0.664 nan 8.360 nan 0.000 0.409 28 A N 2.474 125.287 122.820 -0.011 0.000 2.515 28 A HA 0.870 5.190 4.320 0.000 0.000 0.298 28 A C -1.302 176.372 177.584 0.150 0.000 1.059 28 A CA -0.274 51.794 52.037 0.050 0.000 0.698 28 A CB 1.631 20.624 19.000 -0.012 0.000 1.289 28 A HN 0.638 nan 8.150 nan 0.000 0.404 29 A N 0.890 123.854 122.820 0.241 0.000 2.340 29 A HA 0.803 5.123 4.320 0.000 0.000 0.331 29 A C 0.301 178.104 177.584 0.364 0.000 1.140 29 A CA 0.055 52.266 52.037 0.290 0.000 0.801 29 A CB 0.876 19.970 19.000 0.156 0.000 1.234 29 A HN 2.003 nan 8.150 nan 0.000 0.469 30 S N 1.086 116.940 115.700 0.258 0.000 2.489 30 S HA 0.322 4.792 4.470 0.000 0.000 0.277 30 S C 0.979 175.556 174.600 -0.038 0.000 1.230 30 S CA 0.171 58.319 58.200 -0.085 0.000 1.053 30 S CB 0.746 63.746 63.200 -0.333 0.000 0.955 30 S HN 0.703 nan 8.310 nan 0.000 0.488 31 T N 2.683 117.202 114.554 -0.058 0.000 2.653 31 T HA -0.222 4.128 4.350 0.000 0.000 0.268 31 T C 2.100 176.785 174.700 -0.026 0.000 1.035 31 T CA 2.352 64.437 62.100 -0.024 0.000 1.154 31 T CB -1.116 67.733 68.868 -0.031 0.000 0.862 31 T HN 0.934 nan 8.240 nan 0.000 0.441 32 T N -0.487 114.037 114.554 -0.051 0.000 2.814 32 T HA 0.039 4.389 4.350 0.000 0.000 0.254 32 T C 0.980 175.672 174.700 -0.013 0.000 1.037 32 T CA 0.362 62.439 62.100 -0.039 0.000 1.143 32 T CB -0.078 68.753 68.868 -0.061 0.000 0.866 32 T HN 0.116 nan 8.240 nan 0.000 0.431 33 Q N 2.137 121.937 119.800 0.000 0.000 2.322 33 Q HA 0.277 4.617 4.340 0.000 0.000 0.256 33 Q C 0.193 176.241 176.000 0.080 0.000 0.960 33 Q CA -0.272 55.564 55.803 0.056 0.000 0.934 33 Q CB 1.449 30.266 28.738 0.131 0.000 1.200 33 Q HN 0.395 nan 8.270 nan 0.000 0.435 34 D N 2.263 122.705 120.400 0.070 0.000 2.240 34 D HA -0.205 4.435 4.640 0.000 0.000 0.204 34 D C 0.624 176.971 176.300 0.078 0.000 1.018 34 D CA 1.671 55.710 54.000 0.065 0.000 0.887 34 D CB 0.194 41.026 40.800 0.052 0.000 1.087 34 D HN 0.504 nan 8.370 nan 0.000 0.464 35 Q N 0.472 120.322 119.800 0.082 0.000 2.903 35 Q HA 0.199 4.539 4.340 0.000 0.000 0.295 35 Q C -0.357 175.692 176.000 0.082 0.000 1.157 35 Q CA -0.330 55.515 55.803 0.071 0.000 0.930 35 Q CB -0.514 28.256 28.738 0.053 0.000 1.571 35 Q HN 0.179 nan 8.270 nan 0.000 0.440 36 C N 0.893 120.262 119.300 0.116 0.000 2.498 36 C HA 0.817 5.277 4.460 0.000 0.000 0.316 36 C C -1.238 173.874 174.990 0.205 0.000 1.209 36 C CA -0.483 58.629 59.018 0.157 0.000 1.518 36 C CB 0.923 28.797 27.740 0.225 0.000 2.147 36 C HN 0.696 nan 8.230 nan 0.000 0.483 37 K N 3.686 124.192 120.400 0.178 0.000 2.527 37 K HA 0.696 5.016 4.320 0.000 0.000 0.260 37 K C -2.001 174.607 176.600 0.014 0.000 0.937 37 K CA -0.658 55.706 56.287 0.127 0.000 0.826 37 K CB 2.227 34.760 32.500 0.055 0.000 1.359 37 K HN 0.621 nan 8.250 nan 0.000 0.434 38 L N 0.813 121.966 121.223 -0.117 0.000 2.409 38 L HA 0.487 4.827 4.340 0.000 0.000 0.272 38 L C -1.318 175.451 176.870 -0.169 0.000 0.980 38 L CA 0.100 54.767 54.840 -0.288 0.000 0.826 38 L CB 2.337 43.886 42.059 -0.850 0.000 1.268 38 L HN 0.523 nan 8.230 nan 0.000 0.407 39 T N 5.842 120.337 114.554 -0.099 0.000 2.812 39 T HA 0.767 5.117 4.350 0.000 0.000 0.282 39 T C -1.444 173.257 174.700 0.003 0.000 0.990 39 T CA -0.236 61.846 62.100 -0.031 0.000 0.960 39 T CB 1.094 69.968 68.868 0.011 0.000 0.948 39 T HN 0.598 nan 8.240 nan 0.000 0.438 40 L N 2.965 124.199 121.223 0.018 0.000 2.506 40 L HA 0.628 4.968 4.340 0.000 0.000 0.257 40 L C -1.831 175.087 176.870 0.080 0.000 0.964 40 L CA -0.557 54.322 54.840 0.065 0.000 0.836 40 L CB 2.352 44.428 42.059 0.029 0.000 1.384 40 L HN 0.346 nan 8.230 nan 0.000 0.410 41 D N 4.808 125.285 120.400 0.128 0.000 2.359 41 D HA 0.465 5.105 4.640 0.000 0.000 0.230 41 D C -0.276 176.095 176.300 0.118 0.000 1.118 41 D CA 0.149 54.220 54.000 0.118 0.000 0.844 41 D CB 1.044 41.920 40.800 0.127 0.000 1.059 41 D HN 0.354 nan 8.370 nan 0.000 0.493 42 I N 1.560 122.189 120.570 0.098 0.000 2.525 42 I HA 0.194 4.364 4.170 0.000 0.000 0.301 42 I C 0.819 177.048 176.117 0.187 0.000 0.992 42 I CA -0.670 60.712 61.300 0.137 0.000 1.162 42 I CB 1.332 39.360 38.000 0.047 0.000 1.332 42 I HN 0.176 nan 8.210 nan 0.000 0.458 43 N N 4.542 123.432 118.700 0.315 0.000 3.188 43 N HA 0.073 4.813 4.740 0.000 0.000 0.279 43 N C 0.962 176.601 175.510 0.214 0.000 1.213 43 N CA -0.050 53.122 53.050 0.204 0.000 1.138 43 N CB 0.672 39.239 38.487 0.133 0.000 1.417 43 N HN 0.409 nan 8.380 nan 0.000 0.526 44 V N 1.300 121.303 119.914 0.149 0.000 2.511 44 V HA -0.216 3.904 4.120 0.000 0.000 0.257 44 V C 2.143 178.296 176.094 0.098 0.000 1.088 44 V CA 1.665 64.031 62.300 0.110 0.000 1.098 44 V CB -0.371 31.486 31.823 0.058 0.000 0.674 44 V HN 0.639 nan 8.190 nan 0.000 0.470 45 E N -0.879 119.376 120.200 0.091 0.000 2.502 45 E HA -0.042 4.308 4.350 0.000 0.000 0.194 45 E C 1.810 178.461 176.600 0.085 0.000 1.062 45 E CA 0.301 56.743 56.400 0.070 0.000 0.867 45 E CB 0.168 29.896 29.700 0.048 0.000 0.888 45 E HN 0.622 nan 8.360 nan 0.000 0.510 46 L N -0.735 120.569 121.223 0.135 0.000 2.467 46 L HA 0.215 4.555 4.340 0.000 0.000 0.213 46 L C 0.335 177.397 176.870 0.320 0.000 1.053 46 L CA 0.022 54.959 54.840 0.161 0.000 0.847 46 L CB 0.511 42.619 42.059 0.081 0.000 1.075 46 L HN 0.008 nan 8.230 nan 0.000 0.479 47 F N 2.995 123.065 119.950 0.200 0.000 2.716 47 F HA 0.466 4.993 4.527 0.000 0.000 0.354 47 F C -2.576 173.288 175.800 0.107 0.000 1.168 47 F CA -3.041 55.085 58.000 0.209 0.000 1.045 47 F CB 1.332 40.596 39.000 0.439 0.000 1.311 47 F HN -0.253 nan 8.300 nan 0.000 0.477 48 P HA 0.111 nan 4.420 nan 0.000 0.271 48 P C -0.850 176.166 177.300 -0.473 0.000 1.233 48 P CA 0.108 63.043 63.100 -0.275 0.000 0.764 48 P CB 1.501 33.085 31.700 -0.193 0.000 0.825 49 V N 3.893 123.650 119.914 -0.262 0.000 2.275 49 V HA 0.400 4.520 4.120 0.000 0.000 0.272 49 V C 1.000 177.027 176.094 -0.113 0.000 1.028 49 V CA -0.739 61.436 62.300 -0.208 0.000 0.810 49 V CB 0.458 32.225 31.823 -0.094 0.000 1.043 49 V HN 0.695 nan 8.190 nan 0.000 0.453 50 A N 4.052 126.804 122.820 -0.114 0.000 2.281 50 A HA 0.789 5.110 4.320 0.000 0.000 0.271 50 A C 0.898 178.464 177.584 -0.031 0.000 1.196 50 A CA 0.355 52.355 52.037 -0.062 0.000 0.807 50 A CB 0.231 19.196 19.000 -0.058 0.000 1.138 50 A HN 1.198 nan 8.150 nan 0.000 0.506 51 A N -1.729 121.082 122.820 -0.016 0.000 2.366 51 A HA 0.472 4.792 4.320 0.000 0.000 0.249 51 A C 0.443 178.030 177.584 0.005 0.000 1.084 51 A CA 0.220 52.257 52.037 -0.001 0.000 0.794 51 A CB -0.327 18.674 19.000 0.002 0.000 1.034 51 A HN 1.129 nan 8.150 nan 0.000 0.491 52 Q N 0.168 119.979 119.800 0.018 0.000 2.423 52 Q HA -0.170 4.170 4.340 0.000 0.000 0.332 52 Q C -0.701 175.315 176.000 0.028 0.000 1.355 52 Q CA 1.451 57.271 55.803 0.028 0.000 0.947 52 Q CB -1.332 27.420 28.738 0.023 0.000 1.189 52 Q HN 0.790 nan 8.270 nan 0.000 0.418 53 D N -1.217 119.202 120.400 0.032 0.000 2.432 53 D HA 0.313 4.953 4.640 0.000 0.000 0.258 53 D C 0.193 176.534 176.300 0.069 0.000 1.146 53 D CA -0.585 53.439 54.000 0.039 0.000 1.015 53 D CB 0.962 41.778 40.800 0.027 0.000 1.107 53 D HN 0.001 nan 8.370 nan 0.000 0.529 54 S N 0.140 115.885 115.700 0.075 0.000 2.460 54 S HA 0.240 4.710 4.470 0.000 0.000 0.211 54 S C 0.295 174.962 174.600 0.112 0.000 1.312 54 S CA -0.514 57.737 58.200 0.085 0.000 1.256 54 S CB -0.471 62.763 63.200 0.056 0.000 1.086 54 S HN 0.172 nan 8.310 nan 0.000 0.507 55 L N 2.209 123.520 121.223 0.147 0.000 2.584 55 L HA 0.070 4.410 4.340 0.000 0.000 0.272 55 L C 0.477 177.457 176.870 0.184 0.000 1.195 55 L CA 0.265 55.206 54.840 0.169 0.000 0.920 55 L CB -0.334 41.821 42.059 0.161 0.000 1.173 55 L HN 0.190 nan 8.230 nan 0.000 0.489 56 T N 3.570 118.212 114.554 0.148 0.000 2.738 56 T HA 0.355 4.705 4.350 0.000 0.000 0.298 56 T C 0.128 174.924 174.700 0.160 0.000 0.962 56 T CA -0.372 61.807 62.100 0.133 0.000 0.972 56 T CB 1.201 70.129 68.868 0.101 0.000 0.928 56 T HN 0.210 nan 8.240 nan 0.000 0.474 57 V N 4.249 124.264 119.914 0.169 0.000 2.532 57 V HA 0.647 4.767 4.120 0.000 0.000 0.295 57 V C 0.291 176.371 176.094 -0.023 0.000 1.041 57 V CA -0.328 62.062 62.300 0.151 0.000 0.926 57 V CB 1.935 33.988 31.823 0.383 0.000 0.992 57 V HN 0.962 nan 8.190 nan 0.000 0.457 58 T N 5.483 120.009 114.554 -0.046 0.000 2.956 58 T HA 0.614 4.964 4.350 0.000 0.000 0.312 58 T C -0.817 173.863 174.700 -0.033 0.000 1.151 58 T CA -0.293 61.743 62.100 -0.106 0.000 1.024 58 T CB 1.455 70.217 68.868 -0.176 0.000 1.140 58 T HN 0.400 nan 8.240 nan 0.000 0.473 59 I N 2.239 122.841 120.570 0.053 0.000 2.466 59 I HA 0.589 4.759 4.170 0.000 0.000 0.279 59 I C 0.679 176.843 176.117 0.077 0.000 1.033 59 I CA -0.838 60.512 61.300 0.082 0.000 1.123 59 I CB 1.160 39.244 38.000 0.141 0.000 1.237 59 I HN 0.767 nan 8.210 nan 0.000 0.460 60 A N 4.296 127.145 122.820 0.047 0.000 2.768 60 A HA 0.705 5.025 4.320 0.000 0.000 0.239 60 A C 0.870 178.528 177.584 0.124 0.000 1.794 60 A CA 0.582 52.642 52.037 0.038 0.000 0.853 60 A CB 0.210 19.164 19.000 -0.077 0.000 1.725 60 A HN 0.817 nan 8.150 nan 0.000 0.648 61 S N -2.833 112.926 115.700 0.099 0.000 2.790 61 S HA 0.327 4.797 4.470 0.000 0.000 0.213 61 S C 0.038 174.743 174.600 0.175 0.000 0.790 61 S CA 0.599 58.944 58.200 0.241 0.000 1.339 61 S CB -1.014 62.300 63.200 0.190 0.000 1.297 61 S HN 2.116 nan 8.310 nan 0.000 0.565 62 S N 1.002 116.642 115.700 -0.100 0.000 4.689 62 S HA 0.510 4.980 4.470 0.000 0.000 0.207 62 S C -0.208 174.181 174.600 -0.352 0.000 1.214 62 S CA -0.674 57.444 58.200 -0.138 0.000 1.023 62 S CB -0.300 62.901 63.200 0.001 0.000 2.039 62 S HN 0.304 nan 8.310 nan 0.000 0.588 77 R N 0.906 121.442 120.500 0.060 0.000 0.882 77 R HA 0.554 4.894 4.340 0.000 0.000 0.048 77 R C 1.545 177.884 176.300 0.065 0.000 0.434 77 R CA 0.124 56.255 56.100 0.053 0.000 2.152 77 R CB -0.554 29.769 30.300 0.039 0.000 0.480 77 R HN 0.620 nan 8.270 nan 0.000 0.799 78 S N -1.910 113.830 115.700 0.067 0.000 2.566 78 S HA 0.259 4.729 4.470 0.000 0.000 0.277 78 S C -1.174 173.525 174.600 0.166 0.000 1.150 78 S CA -0.757 57.503 58.200 0.101 0.000 1.032 78 S CB 0.314 63.564 63.200 0.083 0.000 1.157 78 S HN 0.320 nan 8.310 nan 0.000 0.507 79 W N 0.791 122.072 121.300 -0.032 0.000 2.706 79 W HA 0.658 5.318 4.660 0.000 0.000 0.346 79 W C -0.579 175.926 176.519 -0.024 0.000 1.071 79 W CA -0.743 56.580 57.345 -0.037 0.000 1.206 79 W CB 1.207 30.636 29.460 -0.052 0.000 1.413 79 W HN 0.578 nan 8.180 nan 0.000 0.542 80 R N 4.321 124.467 120.500 -0.590 0.000 2.575 80 R HA 0.356 4.697 4.340 0.000 0.000 0.293 80 R C -2.433 173.206 176.300 -1.102 0.000 0.983 80 R CA -1.951 53.817 56.100 -0.554 0.000 0.887 80 R CB 1.406 31.495 30.300 -0.351 0.000 1.184 80 R HN 0.162 nan 8.270 nan 0.000 0.445 81 P HA -0.112 nan 4.420 nan 0.000 0.261 81 P C -1.866 175.155 177.300 -0.466 0.000 1.158 81 P CA -0.537 62.247 63.100 -0.526 0.000 0.758 81 P CB 0.112 31.713 31.700 -0.164 0.000 0.763 82 P HA -0.257 nan 4.420 nan 0.000 0.221 82 P C 0.025 177.172 177.300 -0.256 0.000 0.967 82 P CA 2.002 64.937 63.100 -0.275 0.000 1.038 82 P CB -0.260 31.373 31.700 -0.111 0.000 0.731 83 Q N -2.516 117.179 119.800 -0.175 0.000 2.330 83 Q HA 0.694 5.034 4.340 0.000 0.000 0.269 83 Q C 0.117 176.072 176.000 -0.076 0.000 1.022 83 Q CA -0.523 55.212 55.803 -0.113 0.000 0.796 83 Q CB 1.200 29.878 28.738 -0.101 0.000 1.271 83 Q HN 0.108 nan 8.270 nan 0.000 0.450 84 A N 2.808 125.596 122.820 -0.054 0.000 2.292 84 A HA 0.052 4.372 4.320 0.000 0.000 0.205 84 A C 1.639 179.203 177.584 -0.034 0.000 1.243 84 A CA 0.949 52.963 52.037 -0.039 0.000 0.783 84 A CB -1.242 17.742 19.000 -0.025 0.000 0.760 84 A HN 1.012 nan 8.150 nan 0.000 0.498 85 G N -0.582 108.195 108.800 -0.039 0.000 2.505 85 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 85 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 85 G C 1.138 176.019 174.900 -0.031 0.000 1.145 85 G CA 1.406 46.486 45.100 -0.033 0.000 0.761 85 G HN 0.531 nan 8.290 nan 0.000 0.571 86 D N -2.017 118.361 120.400 -0.037 0.000 2.345 86 D HA 0.064 4.704 4.640 0.000 0.000 0.290 86 D C 0.457 176.736 176.300 -0.035 0.000 1.107 86 D CA -0.369 53.611 54.000 -0.032 0.000 0.836 86 D CB 0.697 41.478 40.800 -0.031 0.000 1.406 86 D HN 0.037 nan 8.370 nan 0.000 0.532 87 R N 1.542 122.015 120.500 -0.046 0.000 2.585 87 R HA 0.179 4.519 4.340 0.000 0.000 0.275 87 R C 0.248 176.526 176.300 -0.037 0.000 1.018 87 R CA 0.445 56.515 56.100 -0.050 0.000 1.072 87 R CB 0.372 30.628 30.300 -0.073 0.000 0.953 87 R HN 0.036 nan 8.270 nan 0.000 0.419 88 S N 2.230 117.911 115.700 -0.032 0.000 2.461 88 S HA 0.295 4.765 4.470 0.000 0.000 0.216 88 S C -0.487 174.101 174.600 -0.021 0.000 1.201 88 S CA -0.985 57.202 58.200 -0.022 0.000 1.171 88 S CB 0.429 63.619 63.200 -0.017 0.000 1.169 88 S HN 0.264 nan 8.310 nan 0.000 0.456 89 L N 2.118 123.330 121.223 -0.018 0.000 2.456 89 L HA 0.682 5.022 4.340 0.000 0.000 0.257 89 L C 1.070 177.937 176.870 -0.005 0.000 1.162 89 L CA -0.235 54.592 54.840 -0.023 0.000 0.808 89 L CB 0.398 42.447 42.059 -0.018 0.000 1.136 89 L HN 0.827 nan 8.230 nan 0.000 0.466 90 A N 1.351 124.159 122.820 -0.021 0.000 3.030 90 A HA 0.358 4.678 4.320 0.000 0.000 0.273 90 A C -0.901 176.749 177.584 0.109 0.000 1.841 90 A CA -0.154 51.893 52.037 0.016 0.000 1.479 90 A CB -1.711 17.278 19.000 -0.019 0.000 1.048 90 A HN 0.643 nan 8.150 nan 0.000 0.612 91 D N -0.765 119.710 120.400 0.125 0.000 2.616 91 D HA 0.362 5.002 4.640 0.000 0.000 0.238 91 D C -1.220 175.121 176.300 0.070 0.000 1.354 91 D CA -0.611 53.526 54.000 0.228 0.000 0.970 91 D CB 0.726 41.648 40.800 0.204 0.000 1.369 91 D HN 0.137 nan 8.370 nan 0.000 0.585 92 D N 0.969 121.327 120.400 -0.071 0.000 2.538 92 D HA 0.079 4.719 4.640 0.000 0.000 0.234 92 D C -0.699 175.421 176.300 -0.300 0.000 1.191 92 D CA -0.033 53.850 54.000 -0.194 0.000 0.828 92 D CB -0.290 40.347 40.800 -0.271 0.000 0.981 92 D HN 0.416 nan 8.370 nan 0.000 0.490 93 Y N 0.500 120.790 120.300 -0.017 0.000 2.341 93 Y HA 0.160 4.711 4.550 0.000 0.000 0.337 93 Y C 1.099 176.978 175.900 -0.035 0.000 1.014 93 Y CA -0.907 57.178 58.100 -0.025 0.000 1.111 93 Y CB 1.491 39.939 38.460 -0.021 0.000 1.194 93 Y HN -0.191 nan 8.280 nan 0.000 0.462 94 D N 1.481 121.938 120.400 0.094 0.000 2.144 94 D HA -0.193 4.447 4.640 0.000 0.000 0.199 94 D C -0.621 175.663 176.300 -0.026 0.000 0.984 94 D CA 1.930 55.928 54.000 -0.004 0.000 0.834 94 D CB 0.096 40.833 40.800 -0.106 0.000 0.955 94 D HN 0.542 nan 8.370 nan 0.000 0.465 95 Y N -0.768 119.411 120.300 -0.203 0.000 2.333 95 Y HA 0.372 4.922 4.550 0.000 0.000 0.319 95 Y C -1.996 173.786 175.900 -0.196 0.000 1.200 95 Y CA -0.741 57.190 58.100 -0.282 0.000 1.084 95 Y CB 1.207 39.274 38.460 -0.656 0.000 1.268 95 Y HN -0.374 nan 8.280 nan 0.000 0.422 96 V N 7.689 127.534 119.914 -0.116 0.000 2.567 96 V HA 0.456 4.576 4.120 0.000 0.000 0.298 96 V C -0.405 175.602 176.094 -0.144 0.000 1.047 96 V CA -0.525 61.735 62.300 -0.067 0.000 0.880 96 V CB 1.659 33.479 31.823 -0.005 0.000 1.009 96 V HN 0.841 nan 8.190 nan 0.000 0.429 97 M N 3.748 123.233 119.600 -0.191 0.000 2.811 97 M HA 0.624 5.105 4.480 0.000 0.000 0.303 97 M C -1.308 174.939 176.300 -0.088 0.000 1.227 97 M CA -0.905 54.220 55.300 -0.292 0.000 0.874 97 M CB 2.433 34.588 32.600 -0.742 0.000 1.681 97 M HN 0.676 nan 8.290 nan 0.000 0.500 98 Y N -0.109 120.164 120.300 -0.044 0.000 2.346 98 Y HA 0.660 5.210 4.550 0.000 0.000 0.332 98 Y C -0.582 175.521 175.900 0.337 0.000 0.985 98 Y CA -0.463 57.646 58.100 0.015 0.000 1.112 98 Y CB 1.520 39.807 38.460 -0.288 0.000 1.170 98 Y HN 0.707 nan 8.280 nan 0.000 0.447 99 G N 2.234 110.877 108.800 -0.262 0.000 3.108 99 G HA2 0.669 4.629 3.960 0.000 0.000 0.268 99 G HA3 0.669 4.629 3.960 0.000 0.000 0.268 99 G C -1.405 173.243 174.900 -0.420 0.000 1.361 99 G CA -1.023 43.824 45.100 -0.422 0.000 1.047 99 G HN 0.509 nan 8.290 nan 0.000 0.540 100 T N -0.322 114.126 114.554 -0.177 0.000 2.893 100 T HA 0.651 5.001 4.350 0.000 0.000 0.293 100 T C -0.069 174.678 174.700 0.077 0.000 1.027 100 T CA -0.173 61.917 62.100 -0.017 0.000 0.988 100 T CB 1.737 70.585 68.868 -0.034 0.000 1.043 100 T HN 0.945 nan 8.240 nan 0.000 0.461 101 A N 1.823 124.623 122.820 -0.034 0.000 2.363 101 A HA 0.598 4.918 4.320 0.000 0.000 0.270 101 A C 0.091 177.577 177.584 -0.163 0.000 1.121 101 A CA -0.406 51.334 52.037 -0.494 0.000 0.800 101 A CB -0.178 18.597 19.000 -0.376 0.000 1.052 101 A HN 1.142 nan 8.150 nan 0.000 0.493 102 Y N -0.279 119.792 120.300 -0.382 0.000 2.610 102 Y HA 0.582 5.132 4.550 0.000 0.000 0.254 102 Y C 0.037 175.863 175.900 -0.123 0.000 1.110 102 Y CA -0.517 57.473 58.100 -0.183 0.000 1.238 102 Y CB 0.581 38.943 38.460 -0.163 0.000 1.322 102 Y HN 0.447 nan 8.280 nan 0.000 0.547 103 K N 1.015 121.145 120.400 -0.450 0.000 2.609 103 K HA 0.253 4.573 4.320 0.000 0.000 0.261 103 K C -2.388 174.017 176.600 -0.326 0.000 0.945 103 K CA -0.299 55.885 56.287 -0.171 0.000 0.898 103 K CB 1.310 33.742 32.500 -0.113 0.000 1.349 103 K HN 0.083 nan 8.250 nan 0.000 0.420 104 F N 1.799 121.675 119.950 -0.123 0.000 2.436 104 F HA 0.455 4.983 4.527 0.000 0.000 0.340 104 F C 0.486 176.221 175.800 -0.108 0.000 1.113 104 F CA -0.543 57.358 58.000 -0.165 0.000 1.022 104 F CB 1.717 40.626 39.000 -0.152 0.000 1.128 104 F HN 0.307 nan 8.300 nan 0.000 0.466 105 E N 1.863 122.053 120.200 -0.017 0.000 2.256 105 E HA 0.188 4.538 4.350 0.000 0.000 0.268 105 E C -1.138 175.440 176.600 -0.038 0.000 0.877 105 E CA -0.713 55.681 56.400 -0.010 0.000 0.757 105 E CB 1.408 31.117 29.700 0.016 0.000 1.183 105 E HN 0.463 nan 8.360 nan 0.000 0.418 106 E N 3.278 123.471 120.200 -0.012 0.000 1.932 106 E HA 0.119 4.469 4.350 0.000 0.000 0.275 106 E C -0.428 176.159 176.600 -0.022 0.000 1.159 106 E CA -0.104 56.283 56.400 -0.021 0.000 0.905 106 E CB 1.061 30.755 29.700 -0.010 0.000 1.059 106 E HN 0.246 nan 8.360 nan 0.000 0.400 107 V N 3.053 122.944 119.914 -0.037 0.000 2.135 107 V HA 0.025 4.145 4.120 0.000 0.000 0.287 107 V C 0.201 176.282 176.094 -0.022 0.000 1.607 107 V CA -0.227 62.056 62.300 -0.029 0.000 1.585 107 V CB -1.189 30.609 31.823 -0.042 0.000 1.470 107 V HN 0.671 nan 8.190 nan 0.000 0.513 108 S N 2.204 117.895 115.700 -0.015 0.000 3.423 108 S HA -0.185 4.285 4.470 0.000 0.000 0.847 108 S C 1.348 175.941 174.600 -0.011 0.000 1.172 108 S CA 0.362 58.556 58.200 -0.010 0.000 0.998 108 S CB -0.084 63.113 63.200 -0.006 0.000 0.656 108 S HN 1.094 nan 8.310 nan 0.000 0.293 109 K N 1.083 121.480 120.400 -0.007 0.000 6.280 109 K HA -0.418 3.902 4.320 0.000 0.000 0.381 109 K C 0.660 177.256 176.600 -0.007 0.000 0.627 109 K CA 2.892 59.176 56.287 -0.004 0.000 1.297 109 K CB -1.612 30.888 32.500 0.001 0.000 0.809 109 K HN 0.767 nan 8.250 nan 0.000 0.885 110 D N 0.716 121.110 120.400 -0.009 0.000 2.469 110 D HA 0.157 4.797 4.640 0.000 0.000 0.240 110 D C 0.841 177.120 176.300 -0.035 0.000 1.087 110 D CA -0.062 53.931 54.000 -0.013 0.000 0.876 110 D CB -0.253 40.549 40.800 0.003 0.000 1.160 110 D HN 0.320 nan 8.370 nan 0.000 0.497 111 L N 1.898 123.099 121.223 -0.037 0.000 2.583 111 L HA 0.099 4.439 4.340 0.000 0.000 0.280 111 L C 0.498 177.318 176.870 -0.083 0.000 1.261 111 L CA 0.181 54.984 54.840 -0.061 0.000 1.164 111 L CB -0.616 41.417 42.059 -0.042 0.000 1.402 111 L HN 0.154 nan 8.230 nan 0.000 0.443 112 I N 1.828 122.333 120.570 -0.108 0.000 2.662 112 I HA 0.507 4.677 4.170 0.000 0.000 0.291 112 I C 0.422 176.429 176.117 -0.184 0.000 1.046 112 I CA -0.147 61.082 61.300 -0.119 0.000 1.361 112 I CB 1.169 39.115 38.000 -0.089 0.000 1.429 112 I HN 0.565 nan 8.210 nan 0.000 0.558 113 A N 6.661 129.342 122.820 -0.231 0.000 2.422 113 A HA 0.664 4.984 4.320 0.000 0.000 0.302 113 A C -1.002 176.236 177.584 -0.577 0.000 1.041 113 A CA -0.528 51.279 52.037 -0.383 0.000 0.708 113 A CB 1.511 20.269 19.000 -0.404 0.000 1.257 113 A HN 0.525 nan 8.150 nan 0.000 0.414 114 V N -0.644 118.879 119.914 -0.652 0.000 2.850 114 V HA 0.784 4.904 4.120 0.000 0.000 0.315 114 V C -0.978 174.503 176.094 -1.023 0.000 1.064 114 V CA -0.914 60.874 62.300 -0.853 0.000 0.979 114 V CB 1.142 32.588 31.823 -0.628 0.000 1.039 114 V HN 0.743 nan 8.190 nan 0.000 0.452 115 Y N 1.502 121.250 120.300 -0.921 0.000 2.326 115 Y HA 0.689 5.239 4.550 0.000 0.000 0.329 115 Y C -0.875 174.421 175.900 -1.007 0.000 0.973 115 Y CA -0.483 57.064 58.100 -0.922 0.000 1.162 115 Y CB 2.016 39.676 38.460 -1.334 0.000 1.147 115 Y HN 0.650 nan 8.280 nan 0.000 0.456 116 Y N 1.069 121.272 120.300 -0.161 0.000 2.485 116 Y HA 0.509 5.059 4.550 0.000 0.000 0.345 116 Y C -0.047 175.764 175.900 -0.148 0.000 0.998 116 Y CA -0.863 57.124 58.100 -0.188 0.000 1.059 116 Y CB 2.442 40.641 38.460 -0.436 0.000 1.234 116 Y HN 0.424 nan 8.280 nan 0.000 0.461 117 S N 3.127 118.745 115.700 -0.136 0.000 2.552 117 S HA 0.549 5.019 4.470 0.000 0.000 0.314 117 S C -1.400 172.897 174.600 -0.504 0.000 1.099 117 S CA -0.606 57.416 58.200 -0.297 0.000 1.070 117 S CB -0.069 62.957 63.200 -0.290 0.000 0.998 117 S HN 0.482 nan 8.310 nan 0.000 0.474 118 F N 3.519 123.484 119.950 0.025 0.000 2.384 118 F HA 0.407 4.934 4.527 0.000 0.000 0.359 118 F C 1.594 177.378 175.800 -0.025 0.000 1.143 118 F CA -0.455 57.540 58.000 -0.008 0.000 1.216 118 F CB 0.472 39.475 39.000 0.005 0.000 1.512 118 F HN 0.883 nan 8.300 nan 0.000 0.573 119 G N 1.682 110.513 108.800 0.050 0.000 2.424 119 G HA2 -0.010 3.950 3.960 0.000 0.000 0.294 119 G HA3 -0.010 3.950 3.960 0.000 0.000 0.294 119 G C 1.166 176.052 174.900 -0.023 0.000 0.939 119 G CA 0.714 45.812 45.100 -0.003 0.000 1.143 119 G HN 1.522 nan 8.290 nan 0.000 0.507 120 G N -1.723 107.045 108.800 -0.053 0.000 2.234 120 G HA2 -0.221 3.739 3.960 0.000 0.000 0.235 120 G HA3 -0.221 3.739 3.960 0.000 0.000 0.235 120 G C 0.489 175.382 174.900 -0.012 0.000 0.997 120 G CA 0.130 45.193 45.100 -0.062 0.000 0.623 120 G HN 1.103 nan 8.290 nan 0.000 0.514 121 L N 2.020 123.281 121.223 0.062 0.000 2.456 121 L HA 0.371 4.711 4.340 0.000 0.000 0.277 121 L C 1.056 178.041 176.870 0.192 0.000 1.124 121 L CA 0.373 55.300 54.840 0.145 0.000 0.880 121 L CB 0.317 42.517 42.059 0.235 0.000 1.192 121 L HN 0.191 nan 8.230 nan 0.000 0.463 122 L N 4.628 125.937 121.223 0.143 0.000 2.399 122 L HA 0.532 4.872 4.340 0.000 0.000 0.265 122 L C 0.165 177.160 176.870 0.208 0.000 1.089 122 L CA -0.256 54.675 54.840 0.151 0.000 0.802 122 L CB 1.691 43.827 42.059 0.129 0.000 1.180 122 L HN 0.571 nan 8.230 nan 0.000 0.454 123 M N 3.283 123.008 119.600 0.209 0.000 2.206 123 M HA 0.316 4.796 4.480 0.000 0.000 0.272 123 M C -1.419 174.969 176.300 0.146 0.000 1.012 123 M CA -0.462 54.957 55.300 0.198 0.000 0.986 123 M CB 2.021 34.791 32.600 0.283 0.000 1.740 123 M HN 0.618 nan 8.290 nan 0.000 0.472 124 R N 4.095 124.646 120.500 0.086 0.000 2.445 124 R HA 0.774 5.114 4.340 0.000 0.000 0.308 124 R C -2.115 174.111 176.300 -0.124 0.000 0.961 124 R CA -0.548 55.530 56.100 -0.037 0.000 0.862 124 R CB 1.639 31.986 30.300 0.080 0.000 1.144 124 R HN 0.680 nan 8.270 nan 0.000 0.447 125 L N 2.150 123.232 121.223 -0.235 0.000 2.409 125 L HA 0.517 4.857 4.340 0.000 0.000 0.262 125 L C -1.476 175.244 176.870 -0.250 0.000 0.992 125 L CA -0.343 54.375 54.840 -0.204 0.000 0.817 125 L CB 2.250 44.202 42.059 -0.178 0.000 1.350 125 L HN 0.807 nan 8.230 nan 0.000 0.411 126 E N 2.115 122.206 120.200 -0.182 0.000 2.274 126 E HA 0.674 5.024 4.350 0.000 0.000 0.269 126 E C -0.967 175.527 176.600 -0.176 0.000 0.891 126 E CA -0.106 56.188 56.400 -0.176 0.000 0.784 126 E CB 1.676 31.308 29.700 -0.114 0.000 1.225 126 E HN 0.888 nan 8.360 nan 0.000 0.412 127 G N 2.522 111.163 108.800 -0.265 0.000 2.696 127 G HA2 0.171 4.131 3.960 0.000 0.000 0.151 127 G HA3 0.171 4.131 3.960 0.000 0.000 0.151 127 G C -0.566 174.107 174.900 -0.378 0.000 1.197 127 G CA 0.046 44.912 45.100 -0.390 0.000 1.053 127 G HN 0.548 nan 8.290 nan 0.000 0.546 128 N N -1.338 117.000 118.700 -0.603 0.000 1.872 128 N HA 0.063 4.803 4.740 0.000 0.000 0.223 128 N C -0.158 175.258 175.510 -0.157 0.000 1.424 128 N CA 0.243 53.133 53.050 -0.266 0.000 0.710 128 N CB -0.119 38.331 38.487 -0.061 0.000 1.074 128 N HN 0.681 nan 8.380 nan 0.000 0.544 129 Y N -0.283 120.018 120.300 0.002 0.000 2.699 129 Y HA 0.619 5.169 4.550 0.000 0.000 0.282 129 Y C 0.724 176.644 175.900 0.033 0.000 1.058 129 Y CA -1.007 57.107 58.100 0.023 0.000 1.194 129 Y CB 0.070 38.555 38.460 0.042 0.000 1.193 129 Y HN -0.214 nan 8.280 nan 0.000 0.562 130 R N 0.524 121.006 120.500 -0.030 0.000 2.359 130 R HA 0.149 4.489 4.340 0.000 0.000 0.231 130 R C 1.101 177.432 176.300 0.052 0.000 0.913 130 R CA 0.051 56.162 56.100 0.019 0.000 1.075 130 R CB -0.199 30.055 30.300 -0.075 0.000 1.087 130 R HN 0.394 nan 8.270 nan 0.000 0.515 131 N N 1.334 120.063 118.700 0.049 0.000 2.000 131 N HA -0.229 4.511 4.740 0.000 0.000 0.197 131 N C 1.037 176.570 175.510 0.040 0.000 1.076 131 N CA 1.201 54.271 53.050 0.033 0.000 0.869 131 N CB -0.442 38.068 38.487 0.038 0.000 1.068 131 N HN 0.193 nan 8.380 nan 0.000 0.426 132 L N 1.662 122.918 121.223 0.055 0.000 3.062 132 L HA 0.016 4.356 4.340 0.000 0.000 0.264 132 L C 0.852 177.766 176.870 0.073 0.000 1.242 132 L CA 0.208 55.081 54.840 0.054 0.000 1.072 132 L CB -0.357 41.734 42.059 0.054 0.000 1.420 132 L HN 0.224 nan 8.230 nan 0.000 0.412 133 N N -1.646 117.103 118.700 0.083 0.000 2.271 133 N HA 0.048 4.788 4.740 0.000 0.000 0.267 133 N C 0.535 176.121 175.510 0.127 0.000 0.987 133 N CA 0.004 53.123 53.050 0.114 0.000 0.824 133 N CB 0.352 38.930 38.487 0.152 0.000 1.775 133 N HN 0.136 nan 8.380 nan 0.000 0.728 134 N N 1.553 120.329 118.700 0.125 0.000 2.321 134 N HA 0.292 5.032 4.740 0.000 0.000 0.242 134 N C -0.315 175.297 175.510 0.169 0.000 1.141 134 N CA -0.051 53.116 53.050 0.195 0.000 0.864 134 N CB 0.454 39.083 38.487 0.236 0.000 1.100 134 N HN 0.250 nan 8.380 nan 0.000 0.510 135 L N 0.913 122.165 121.223 0.049 0.000 2.593 135 L HA -0.059 4.281 4.340 0.000 0.000 0.287 135 L C 0.777 177.596 176.870 -0.083 0.000 1.243 135 L CA 0.030 54.822 54.840 -0.079 0.000 0.890 135 L CB 0.147 42.177 42.059 -0.049 0.000 1.134 135 L HN -0.114 nan 8.230 nan 0.000 0.502 136 K N 3.179 123.365 120.400 -0.357 0.000 1.819 136 K HA -0.133 4.187 4.320 0.000 0.000 0.222 136 K C -0.239 176.391 176.600 0.050 0.000 1.205 136 K CA 0.642 56.748 56.287 -0.302 0.000 1.441 136 K CB -0.580 31.678 32.500 -0.403 0.000 0.860 136 K HN 0.395 nan 8.250 nan 0.000 0.354 137 Q N 0.197 120.118 119.800 0.201 0.000 2.248 137 Q HA 0.180 4.520 4.340 0.000 0.000 0.263 137 Q C 0.188 176.279 176.000 0.152 0.000 1.007 137 Q CA -0.583 55.316 55.803 0.160 0.000 0.877 137 Q CB 1.408 30.250 28.738 0.172 0.000 1.315 137 Q HN 0.372 nan 8.270 nan 0.000 0.454 138 E N 0.848 121.115 120.200 0.113 0.000 2.451 138 E HA 0.076 4.426 4.350 0.000 0.000 0.194 138 E C -0.394 176.249 176.600 0.071 0.000 1.027 138 E CA -0.034 56.417 56.400 0.085 0.000 0.914 138 E CB 0.376 30.125 29.700 0.082 0.000 1.054 138 E HN 0.558 nan 8.360 nan 0.000 0.461 139 N N 0.290 119.047 118.700 0.096 0.000 2.607 139 N HA 0.443 5.183 4.740 0.000 0.000 0.284 139 N C -0.683 174.789 175.510 -0.062 0.000 1.365 139 N CA 0.199 53.306 53.050 0.095 0.000 0.862 139 N CB 0.392 38.989 38.487 0.183 0.000 1.107 139 N HN 0.036 nan 8.380 nan 0.000 0.463 140 A N -0.210 122.645 122.820 0.058 0.000 2.425 140 A HA -0.136 4.184 4.320 0.000 0.000 0.682 140 A C -1.809 175.721 177.584 -0.090 0.000 0.148 140 A CA -0.019 52.007 52.037 -0.019 0.000 0.059 140 A CB -1.986 16.904 19.000 -0.184 0.000 3.953 140 A HN 0.489 nan 8.150 nan 0.000 0.545 141 Y N 1.517 121.819 120.300 0.003 0.000 2.393 141 Y HA 0.677 5.227 4.550 0.000 0.000 0.341 141 Y C 0.323 176.216 175.900 -0.012 0.000 0.988 141 Y CA -0.888 57.260 58.100 0.080 0.000 1.078 141 Y CB 1.853 40.392 38.460 0.131 0.000 1.203 141 Y HN 0.877 nan 8.280 nan 0.000 0.453 142 L N 4.138 125.408 121.223 0.080 0.000 2.309 142 L HA 0.709 5.049 4.340 0.000 0.000 0.282 142 L C -1.564 175.232 176.870 -0.124 0.000 1.036 142 L CA -0.416 54.388 54.840 -0.061 0.000 0.806 142 L CB 0.838 42.776 42.059 -0.201 0.000 1.220 142 L HN 0.549 nan 8.230 nan 0.000 0.429 143 L N 5.940 127.049 121.223 -0.191 0.000 2.438 143 L HA 0.558 4.898 4.340 0.000 0.000 0.270 143 L C -0.756 175.952 176.870 -0.269 0.000 0.972 143 L CA -0.015 54.609 54.840 -0.360 0.000 0.831 143 L CB 1.829 43.353 42.059 -0.892 0.000 1.273 143 L HN 0.434 nan 8.230 nan 0.000 0.405 144 I N 3.000 123.517 120.570 -0.089 0.000 2.603 144 I HA 0.700 4.870 4.170 0.000 0.000 0.300 144 I C -0.212 176.003 176.117 0.164 0.000 1.017 144 I CA -0.766 60.524 61.300 -0.016 0.000 1.098 144 I CB 2.222 40.064 38.000 -0.264 0.000 1.279 144 I HN 0.723 nan 8.210 nan 0.000 0.437 145 R N 3.680 124.287 120.500 0.178 0.000 2.795 145 R HA 0.690 5.030 4.340 0.000 0.000 0.268 145 R C -0.784 175.576 176.300 0.100 0.000 1.041 145 R CA -0.808 55.352 56.100 0.100 0.000 0.927 145 R CB 1.169 31.476 30.300 0.010 0.000 1.235 145 R HN 0.457 nan 8.270 nan 0.000 0.463 146 R N 0.000 120.559 120.500 0.098 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.177 56.100 0.128 0.000 0.921 146 R CB 0.000 30.340 30.300 0.067 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535