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 2grh_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALVTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 0.000 174.583 174.600 -0.028 0.000 1.055 2 S CA 0.000 58.214 58.200 0.024 0.000 1.107 2 S CB 0.000 63.245 63.200 0.074 0.000 0.593 3 V N 6.098 125.948 119.914 -0.107 0.000 2.490 3 V HA -0.052 4.068 4.120 0.000 0.000 0.250 3 V C 1.496 177.410 176.094 -0.300 0.000 1.061 3 V CA 2.014 64.162 62.300 -0.253 0.000 1.064 3 V CB -0.756 30.836 31.823 -0.385 0.000 0.670 3 V HN 0.931 nan 8.190 nan 0.000 0.461 4 Y N 0.467 120.736 120.300 -0.052 0.000 2.200 4 Y HA -0.118 4.432 4.550 0.000 0.000 0.290 4 Y C 2.507 178.379 175.900 -0.047 0.000 1.137 4 Y CA 1.799 59.870 58.100 -0.047 0.000 1.163 4 Y CB -0.513 37.925 38.460 -0.037 0.000 0.988 4 Y HN 0.321 nan 8.280 nan 0.000 0.518 5 D N -0.357 120.101 120.400 0.096 0.000 2.144 5 D HA -0.115 4.525 4.640 0.000 0.000 0.200 5 D C 2.240 178.535 176.300 -0.008 0.000 0.978 5 D CA 1.260 55.283 54.000 0.039 0.000 0.833 5 D CB -0.421 40.395 40.800 0.028 0.000 0.961 5 D HN 0.330 nan 8.370 nan 0.000 0.470 6 A N 1.130 123.926 122.820 -0.040 0.000 1.898 6 A HA -0.024 4.296 4.320 0.000 0.000 0.216 6 A C 2.314 179.846 177.584 -0.086 0.000 1.181 6 A CA 2.004 53.999 52.037 -0.070 0.000 0.620 6 A CB -0.659 18.281 19.000 -0.100 0.000 0.819 6 A HN 0.223 nan 8.150 nan 0.000 0.442 7 A N -0.211 122.549 122.820 -0.101 0.000 1.972 7 A HA 0.192 4.512 4.320 0.000 0.000 0.219 7 A C 2.349 179.896 177.584 -0.062 0.000 1.169 7 A CA 1.794 53.768 52.037 -0.104 0.000 0.635 7 A CB -0.803 18.129 19.000 -0.114 0.000 0.810 7 A HN 1.071 nan 8.150 nan 0.000 0.446 8 A N -0.717 122.085 122.820 -0.030 0.000 2.121 8 A HA -0.109 4.211 4.320 0.000 0.000 0.218 8 A C 1.906 179.471 177.584 -0.032 0.000 1.154 8 A CA 1.173 53.199 52.037 -0.018 0.000 0.679 8 A CB -0.385 18.616 19.000 0.002 0.000 0.795 8 A HN 0.669 nan 8.150 nan 0.000 0.458 9 Q N -0.538 119.235 119.800 -0.044 0.000 2.451 9 Q HA 0.150 4.490 4.340 0.000 0.000 0.206 9 Q C -0.223 175.740 176.000 -0.061 0.000 0.947 9 Q CA 0.141 55.916 55.803 -0.048 0.000 0.937 9 Q CB -0.070 28.640 28.738 -0.048 0.000 1.025 9 Q HN 0.588 nan 8.270 nan 0.000 0.511 10 L N 3.041 124.220 121.223 -0.073 0.000 2.387 10 L HA 0.115 4.456 4.340 0.000 0.000 0.267 10 L C 0.772 177.600 176.870 -0.069 0.000 1.197 10 L CA -0.468 54.319 54.840 -0.089 0.000 1.070 10 L CB -0.449 41.543 42.059 -0.112 0.000 1.349 10 L HN 0.099 nan 8.230 nan 0.000 0.422 11 T N -1.867 112.651 114.554 -0.060 0.000 2.732 11 T HA 0.319 4.670 4.350 0.000 0.000 0.287 11 T C 1.504 176.176 174.700 -0.047 0.000 0.993 11 T CA -0.043 62.029 62.100 -0.046 0.000 0.966 11 T CB 1.524 70.368 68.868 -0.039 0.000 1.047 11 T HN 0.404 nan 8.240 nan 0.000 0.527 12 A N 0.759 123.558 122.820 -0.034 0.000 1.892 12 A HA -0.148 4.172 4.320 0.000 0.000 0.218 12 A C 2.089 179.655 177.584 -0.030 0.000 1.188 12 A CA 1.984 54.004 52.037 -0.028 0.000 0.631 12 A CB -1.176 17.814 19.000 -0.018 0.000 0.822 12 A HN 0.917 nan 8.150 nan 0.000 0.447 13 D N -0.418 119.962 120.400 -0.033 0.000 2.117 13 D HA -0.090 4.550 4.640 0.000 0.000 0.197 13 D C 2.107 178.374 176.300 -0.055 0.000 0.987 13 D CA 1.469 55.447 54.000 -0.037 0.000 0.829 13 D CB -0.408 40.369 40.800 -0.039 0.000 0.961 13 D HN 0.249 nan 8.370 nan 0.000 0.460 14 V N 1.287 121.159 119.914 -0.070 0.000 2.307 14 V HA -0.207 3.913 4.120 0.000 0.000 0.245 14 V C 2.406 178.430 176.094 -0.116 0.000 1.045 14 V CA 1.413 63.653 62.300 -0.100 0.000 1.024 14 V CB -0.329 31.431 31.823 -0.106 0.000 0.651 14 V HN 0.146 nan 8.190 nan 0.000 0.449 15 K N 0.093 120.434 120.400 -0.098 0.000 2.063 15 K HA -0.259 4.061 4.320 0.000 0.000 0.208 15 K C 2.269 178.832 176.600 -0.061 0.000 1.048 15 K CA 1.692 57.919 56.287 -0.100 0.000 0.928 15 K CB -0.203 32.254 32.500 -0.072 0.000 0.713 15 K HN 0.223 nan 8.250 nan 0.000 0.442 16 K N 1.469 121.854 120.400 -0.025 0.000 2.057 16 K HA -0.146 4.175 4.320 0.000 0.000 0.207 16 K C 1.493 178.135 176.600 0.070 0.000 1.049 16 K CA 1.765 58.066 56.287 0.023 0.000 0.931 16 K CB -0.107 32.410 32.500 0.030 0.000 0.714 16 K HN 0.043 nan 8.250 nan 0.000 0.440 17 D N 0.165 120.594 120.400 0.050 0.000 2.144 17 D HA -0.124 4.517 4.640 0.000 0.000 0.200 17 D C 1.875 178.286 176.300 0.184 0.000 0.978 17 D CA 0.936 55.033 54.000 0.162 0.000 0.833 17 D CB -0.039 40.734 40.800 -0.046 0.000 0.961 17 D HN 0.208 nan 8.370 nan 0.000 0.470 18 L N 0.347 121.537 121.223 -0.056 0.000 2.027 18 L HA -0.116 4.224 4.340 0.000 0.000 0.206 18 L C 2.625 179.503 176.870 0.013 0.000 1.074 18 L CA 1.115 55.806 54.840 -0.247 0.000 0.745 18 L CB -0.198 41.554 42.059 -0.511 0.000 0.898 18 L HN -0.066 nan 8.230 nan 0.000 0.433 19 R N -0.180 120.343 120.500 0.039 0.000 2.081 19 R HA -0.149 4.191 4.340 0.000 0.000 0.235 19 R C 1.942 178.349 176.300 0.178 0.000 1.131 19 R CA 1.500 57.677 56.100 0.128 0.000 0.960 19 R CB -0.409 29.940 30.300 0.082 0.000 0.856 19 R HN 0.349 nan 8.270 nan 0.000 0.436 20 D N 0.242 120.740 120.400 0.164 0.000 2.117 20 D HA -0.130 4.510 4.640 0.000 0.000 0.197 20 D C 2.068 178.394 176.300 0.044 0.000 0.987 20 D CA 1.936 56.033 54.000 0.161 0.000 0.829 20 D CB -0.214 40.742 40.800 0.260 0.000 0.961 20 D HN 0.230 nan 8.370 nan 0.000 0.460 21 S N -0.529 115.144 115.700 -0.045 0.000 2.406 21 S HA -0.123 4.347 4.470 0.000 0.000 0.228 21 S C 2.026 176.521 174.600 -0.176 0.000 1.020 21 S CA 0.194 58.060 58.200 -0.556 0.000 0.965 21 S CB -0.878 62.056 63.200 -0.443 0.000 0.798 21 S HN 0.501 nan 8.310 nan 0.000 0.488 22 W N 2.960 124.271 121.300 0.018 0.000 2.402 22 W HA -0.040 4.620 4.660 0.000 0.000 0.286 22 W C 2.046 178.551 176.519 -0.023 0.000 1.221 22 W CA 1.428 58.819 57.345 0.078 0.000 1.257 22 W CB -0.165 29.402 29.460 0.178 0.000 1.120 22 W HN 0.394 nan 8.180 nan 0.000 0.551 23 K N 0.445 120.826 120.400 -0.032 0.000 2.152 23 K HA -0.201 4.120 4.320 0.000 0.000 0.206 23 K C 1.607 178.078 176.600 -0.216 0.000 1.048 23 K CA 1.847 58.066 56.287 -0.115 0.000 0.933 23 K CB -0.163 32.339 32.500 0.004 0.000 0.721 23 K HN 0.084 nan 8.250 nan 0.000 0.447 24 V N 0.541 120.327 119.914 -0.213 0.000 2.374 24 V HA -0.139 3.981 4.120 0.000 0.000 0.241 24 V C 2.090 178.001 176.094 -0.305 0.000 1.034 24 V CA 0.863 63.056 62.300 -0.178 0.000 1.037 24 V CB -0.234 31.594 31.823 0.010 0.000 0.682 24 V HN 0.173 nan 8.190 nan 0.000 0.463 25 I N 1.853 122.177 120.570 -0.410 0.000 2.394 25 I HA -0.075 4.095 4.170 0.000 0.000 0.251 25 I C 2.406 178.082 176.117 -0.734 0.000 1.136 25 I CA 1.629 62.649 61.300 -0.467 0.000 1.425 25 I CB -1.231 36.518 38.000 -0.419 0.000 1.079 25 I HN 0.304 nan 8.210 nan 0.000 0.425 26 G N -0.573 107.471 108.800 -1.260 0.000 2.650 26 G HA2 -0.142 3.818 3.960 0.000 0.000 0.214 26 G HA3 -0.142 3.818 3.960 0.000 0.000 0.214 26 G C 1.691 176.128 174.900 -0.772 0.000 1.136 26 G CA 0.835 44.952 45.100 -1.640 0.000 0.789 26 G HN 0.507 nan 8.290 nan 0.000 0.536 27 S N -0.622 114.761 115.700 -0.529 0.000 2.474 27 S HA -0.035 4.436 4.470 0.000 0.000 0.235 27 S C 0.757 175.218 174.600 -0.232 0.000 0.997 27 S CA 0.944 58.962 58.200 -0.302 0.000 0.949 27 S CB 0.216 63.287 63.200 -0.214 0.000 0.766 27 S HN 0.181 nan 8.310 nan 0.000 0.517 28 D N 0.605 120.849 120.400 -0.261 0.000 2.443 28 D HA 0.353 4.994 4.640 0.000 0.000 0.281 28 D C 0.527 176.703 176.300 -0.206 0.000 1.210 28 D CA -0.421 53.468 54.000 -0.185 0.000 0.875 28 D CB 0.704 41.416 40.800 -0.146 0.000 1.125 28 D HN 0.115 nan 8.370 nan 0.000 0.503 29 K N 1.096 121.372 120.400 -0.208 0.000 2.097 29 K HA -0.135 4.185 4.320 0.000 0.000 0.205 29 K C 1.745 178.275 176.600 -0.117 0.000 1.050 29 K CA 0.813 56.980 56.287 -0.201 0.000 0.938 29 K CB 0.416 32.768 32.500 -0.246 0.000 0.718 29 K HN 0.189 nan 8.250 nan 0.000 0.442 30 K N 0.666 121.024 120.400 -0.071 0.000 2.001 30 K HA -0.113 4.207 4.320 0.000 0.000 0.208 30 K C 2.222 178.788 176.600 -0.058 0.000 1.048 30 K CA 1.565 57.828 56.287 -0.040 0.000 0.932 30 K CB -0.284 32.206 32.500 -0.015 0.000 0.715 30 K HN 0.186 nan 8.250 nan 0.000 0.437 31 G N 0.909 109.666 108.800 -0.072 0.000 2.433 31 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 31 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 31 G C 1.305 176.148 174.900 -0.095 0.000 1.186 31 G CA 0.794 45.849 45.100 -0.074 0.000 0.779 31 G HN 0.303 nan 8.290 nan 0.000 0.543 32 N N 1.058 119.683 118.700 -0.126 0.000 2.354 32 N HA -0.030 4.710 4.740 0.000 0.000 0.179 32 N C 2.275 177.698 175.510 -0.144 0.000 1.021 32 N CA 1.032 53.993 53.050 -0.148 0.000 0.887 32 N CB -0.440 37.929 38.487 -0.196 0.000 0.974 32 N HN 0.322 nan 8.380 nan 0.000 0.437 33 G N 0.682 109.405 108.800 -0.128 0.000 2.394 33 G HA2 -0.135 3.825 3.960 0.000 0.000 0.214 33 G HA3 -0.135 3.825 3.960 0.000 0.000 0.214 33 G C 1.644 176.478 174.900 -0.111 0.000 1.176 33 G CA 0.480 45.509 45.100 -0.118 0.000 0.786 33 G HN 0.165 nan 8.290 nan 0.000 0.533 34 V N 1.588 121.452 119.914 -0.084 0.000 2.427 34 V HA -0.098 4.022 4.120 0.000 0.000 0.248 34 V C 3.293 179.325 176.094 -0.103 0.000 1.051 34 V CA 1.866 64.122 62.300 -0.073 0.000 1.048 34 V CB -0.695 31.104 31.823 -0.039 0.000 0.666 34 V HN 0.464 nan 8.190 nan 0.000 0.456 35 A N -0.325 122.432 122.820 -0.105 0.000 1.902 35 A HA -0.179 4.142 4.320 0.000 0.000 0.217 35 A C 2.152 179.648 177.584 -0.146 0.000 1.181 35 A CA 1.863 53.834 52.037 -0.110 0.000 0.623 35 A CB -0.527 18.412 19.000 -0.102 0.000 0.818 35 A HN 0.414 nan 8.150 nan 0.000 0.443 36 L N -0.226 120.897 121.223 -0.167 0.000 1.994 36 L HA -0.125 4.215 4.340 0.000 0.000 0.208 36 L C 2.568 179.278 176.870 -0.266 0.000 1.071 36 L CA 1.875 56.597 54.840 -0.197 0.000 0.745 36 L CB -0.582 41.361 42.059 -0.193 0.000 0.892 36 L HN 0.195 nan 8.230 nan 0.000 0.431 37 V N -0.637 119.094 119.914 -0.306 0.000 2.295 37 V HA -0.298 3.822 4.120 0.000 0.000 0.246 37 V C 2.615 178.240 176.094 -0.783 0.000 1.049 37 V CA 2.110 64.083 62.300 -0.546 0.000 1.024 37 V CB -1.344 30.231 31.823 -0.413 0.000 0.648 37 V HN 0.739 nan 8.190 nan 0.000 0.447 38 T N -3.056 111.251 114.554 -0.412 0.000 2.915 38 T HA -0.183 4.168 4.350 0.000 0.000 0.269 38 T C 1.732 176.327 174.700 -0.175 0.000 1.071 38 T CA 1.855 63.816 62.100 -0.231 0.000 1.132 38 T CB -0.599 68.232 68.868 -0.061 0.000 0.878 38 T HN 0.446 nan 8.240 nan 0.000 0.479 39 T N 2.035 116.473 114.554 -0.194 0.000 2.857 39 T HA 0.104 4.454 4.350 0.000 0.000 0.266 39 T C 1.737 176.359 174.700 -0.131 0.000 1.048 39 T CA 0.991 63.017 62.100 -0.125 0.000 1.139 39 T CB -0.445 68.353 68.868 -0.117 0.000 0.874 39 T HN 0.266 nan 8.240 nan 0.000 0.455 40 L N 0.685 121.757 121.223 -0.251 0.000 2.046 40 L HA -0.016 4.324 4.340 0.000 0.000 0.208 40 L C 1.827 178.671 176.870 -0.043 0.000 1.077 40 L CA 1.841 56.558 54.840 -0.205 0.000 0.747 40 L CB -0.773 41.071 42.059 -0.358 0.000 0.896 40 L HN 0.121 nan 8.230 nan 0.000 0.432 41 F N 0.037 119.940 119.950 -0.079 0.000 2.186 41 F HA -0.015 4.513 4.527 0.000 0.000 0.299 41 F C 2.566 178.348 175.800 -0.030 0.000 1.090 41 F CA 0.701 58.665 58.000 -0.060 0.000 1.307 41 F CB -1.748 37.193 39.000 -0.098 0.000 1.019 41 F HN 0.208 nan 8.300 nan 0.000 0.489 42 A N 0.088 122.992 122.820 0.141 0.000 1.873 42 A HA -0.151 4.170 4.320 0.000 0.000 0.215 42 A C 1.872 179.489 177.584 0.056 0.000 1.186 42 A CA 1.977 54.060 52.037 0.076 0.000 0.616 42 A CB -0.801 18.221 19.000 0.036 0.000 0.823 42 A HN 0.244 nan 8.150 nan 0.000 0.442 43 D N -0.173 120.250 120.400 0.039 0.000 2.277 43 D HA 0.006 4.647 4.640 0.000 0.000 0.208 43 D C -0.372 175.958 176.300 0.050 0.000 0.962 43 D CA 0.798 54.817 54.000 0.031 0.000 0.865 43 D CB -0.201 40.604 40.800 0.010 0.000 0.939 43 D HN 0.563 nan 8.370 nan 0.000 0.510 44 N N 0.243 118.992 118.700 0.081 0.000 2.733 44 N HA 0.038 4.778 4.740 0.000 0.000 0.271 44 N C 0.737 176.328 175.510 0.136 0.000 1.720 44 N CA -0.171 52.941 53.050 0.102 0.000 0.803 44 N CB 0.903 39.457 38.487 0.112 0.000 1.208 44 N HN -0.010 nan 8.380 nan 0.000 0.498 45 Q N 1.378 121.237 119.800 0.098 0.000 2.308 45 Q HA -0.258 4.082 4.340 0.000 0.000 0.209 45 Q C 1.130 177.169 176.000 0.066 0.000 0.985 45 Q CA 1.510 57.359 55.803 0.077 0.000 0.881 45 Q CB 0.106 28.868 28.738 0.041 0.000 0.917 45 Q HN 0.543 nan 8.270 nan 0.000 0.443 46 E N 1.023 121.269 120.200 0.077 0.000 2.482 46 E HA -0.111 4.239 4.350 0.000 0.000 0.196 46 E C 1.282 177.934 176.600 0.086 0.000 1.047 46 E CA 1.416 57.849 56.400 0.056 0.000 0.869 46 E CB -0.092 29.641 29.700 0.054 0.000 0.836 46 E HN 0.550 nan 8.360 nan 0.000 0.520 47 T N -1.873 112.803 114.554 0.204 0.000 3.037 47 T HA 0.208 4.559 4.350 0.000 0.000 0.251 47 T C 2.065 177.018 174.700 0.421 0.000 1.079 47 T CA -0.083 62.256 62.100 0.398 0.000 1.067 47 T CB -0.421 68.767 68.868 0.535 0.000 0.948 47 T HN 0.092 nan 8.240 nan 0.000 0.496 48 I N 2.066 122.746 120.570 0.183 0.000 2.315 48 I HA -0.088 4.083 4.170 0.000 0.000 0.251 48 I C 2.912 179.044 176.117 0.025 0.000 1.125 48 I CA 1.395 62.676 61.300 -0.031 0.000 1.392 48 I CB -0.757 37.112 38.000 -0.218 0.000 1.065 48 I HN 0.456 nan 8.210 nan 0.000 0.424 49 G N 0.086 108.852 108.800 -0.058 0.000 2.462 49 G HA2 -0.271 3.689 3.960 0.000 0.000 0.220 49 G HA3 -0.271 3.689 3.960 0.000 0.000 0.220 49 G C 1.351 176.177 174.900 -0.123 0.000 1.121 49 G CA 0.630 45.646 45.100 -0.141 0.000 0.758 49 G HN 0.334 nan 8.290 nan 0.000 0.559 50 Y N -0.569 119.719 120.300 -0.020 0.000 2.439 50 Y HA 0.176 4.727 4.550 0.001 0.000 0.292 50 Y C 1.269 176.957 175.900 -0.354 0.000 1.130 50 Y CA 0.042 58.020 58.100 -0.204 0.000 1.254 50 Y CB -0.163 38.097 38.460 -0.334 0.000 1.000 50 Y HN 0.187 nan 8.280 nan 0.000 0.554 51 F N 0.395 120.397 119.950 0.086 0.000 2.798 51 F HA 0.215 4.742 4.527 0.000 0.000 0.291 51 F C 1.855 177.614 175.800 -0.069 0.000 1.174 51 F CA -0.619 57.376 58.000 -0.009 0.000 1.392 51 F CB -0.021 38.947 39.000 -0.053 0.000 0.966 51 F HN -0.142 nan 8.300 nan 0.000 0.509 52 K N 1.708 122.141 120.400 0.054 0.000 2.160 52 K HA -0.220 4.100 4.320 0.000 0.000 0.206 52 K C 2.055 178.668 176.600 0.021 0.000 1.047 52 K CA 1.484 57.780 56.287 0.014 0.000 0.930 52 K CB -0.255 32.241 32.500 -0.007 0.000 0.720 52 K HN 0.340 nan 8.250 nan 0.000 0.450 53 R N 0.614 121.134 120.500 0.034 0.000 2.148 53 R HA -0.002 4.339 4.340 0.000 0.000 0.227 53 R C 2.178 178.504 176.300 0.044 0.000 1.103 53 R CA 0.854 56.975 56.100 0.034 0.000 0.983 53 R CB -0.125 30.197 30.300 0.036 0.000 0.874 53 R HN 0.244 nan 8.270 nan 0.000 0.451 54 L N 0.022 121.281 121.223 0.059 0.000 2.552 54 L HA 0.140 4.480 4.340 0.000 0.000 0.227 54 L C 1.390 178.275 176.870 0.025 0.000 1.146 54 L CA 0.410 55.282 54.840 0.053 0.000 0.858 54 L CB -0.521 41.578 42.059 0.066 0.000 0.969 54 L HN 0.509 nan 8.230 nan 0.000 0.451 55 G N 0.805 109.610 108.800 0.009 0.000 2.509 55 G HA2 -0.342 3.618 3.960 0.000 0.000 0.259 55 G HA3 -0.342 3.618 3.960 0.000 0.000 0.259 55 G C -0.262 174.620 174.900 -0.030 0.000 1.169 55 G CA 0.082 45.178 45.100 -0.006 0.000 0.953 55 G HN 0.295 nan 8.290 nan 0.000 0.563 56 D N 1.431 121.816 120.400 -0.024 0.000 2.402 56 D HA 0.362 5.002 4.640 0.000 0.000 0.235 56 D C 1.953 178.232 176.300 -0.035 0.000 1.226 56 D CA 0.552 54.530 54.000 -0.037 0.000 0.918 56 D CB 0.666 41.453 40.800 -0.021 0.000 1.043 56 D HN 1.119 nan 8.370 nan 0.000 0.506 57 V N 1.944 121.808 119.914 -0.082 0.000 3.141 57 V HA -0.127 3.993 4.120 0.000 0.000 0.265 57 V C 1.869 177.970 176.094 0.012 0.000 1.126 57 V CA 1.527 63.796 62.300 -0.053 0.000 1.141 57 V CB -0.845 30.816 31.823 -0.269 0.000 0.743 57 V HN 0.488 nan 8.190 nan 0.000 0.492 58 S N 0.094 115.785 115.700 -0.015 0.000 2.474 58 S HA -0.175 4.295 4.470 0.000 0.000 0.235 58 S C 1.810 176.421 174.600 0.018 0.000 0.997 58 S CA 1.279 59.485 58.200 0.010 0.000 0.949 58 S CB -0.596 62.600 63.200 -0.007 0.000 0.766 58 S HN 0.745 nan 8.310 nan 0.000 0.517 59 Q N 1.039 120.848 119.800 0.015 0.000 2.436 59 Q HA 0.231 4.571 4.340 0.000 0.000 0.209 59 Q C 1.734 177.749 176.000 0.024 0.000 0.965 59 Q CA 0.259 56.072 55.803 0.016 0.000 0.910 59 Q CB -0.540 28.206 28.738 0.013 0.000 0.980 59 Q HN 0.739 nan 8.270 nan 0.000 0.491 60 G N 1.602 110.426 108.800 0.040 0.000 2.651 60 G HA2 -0.476 3.485 3.960 0.000 0.000 0.315 60 G HA3 -0.476 3.485 3.960 0.000 0.000 0.315 60 G C 0.689 175.608 174.900 0.032 0.000 1.258 60 G CA 0.693 45.817 45.100 0.040 0.000 1.002 60 G HN 0.351 nan 8.290 nan 0.000 0.551 61 M N 1.346 120.956 119.600 0.018 0.000 2.260 61 M HA 0.125 4.605 4.480 0.000 0.000 0.261 61 M C 2.672 178.984 176.300 0.018 0.000 1.066 61 M CA 2.803 58.112 55.300 0.015 0.000 1.082 61 M CB -0.675 31.927 32.600 0.003 0.000 1.388 61 M HN 1.215 nan 8.290 nan 0.000 0.419 62 A N -0.425 122.405 122.820 0.017 0.000 2.168 62 A HA -0.024 4.296 4.320 0.000 0.000 0.215 62 A C 1.140 178.736 177.584 0.021 0.000 1.152 62 A CA 0.569 52.615 52.037 0.016 0.000 0.716 62 A CB -0.845 18.163 19.000 0.012 0.000 0.794 62 A HN 0.570 nan 8.150 nan 0.000 0.465 63 N N 0.815 119.532 118.700 0.029 0.000 2.406 63 N HA 0.056 4.796 4.740 0.000 0.000 0.251 63 N C -0.439 175.097 175.510 0.044 0.000 1.069 63 N CA -0.177 52.894 53.050 0.034 0.000 0.947 63 N CB 0.675 39.187 38.487 0.040 0.000 1.111 63 N HN 0.120 nan 8.380 nan 0.000 0.497 64 D N 3.384 123.808 120.400 0.039 0.000 2.123 64 D HA -0.151 4.489 4.640 0.000 0.000 0.196 64 D C 1.231 177.568 176.300 0.063 0.000 0.992 64 D CA 1.435 55.462 54.000 0.045 0.000 0.833 64 D CB 0.396 41.218 40.800 0.036 0.000 0.954 64 D HN 0.609 nan 8.370 nan 0.000 0.455 65 K N 0.239 120.678 120.400 0.066 0.000 2.097 65 K HA -0.069 4.251 4.320 0.000 0.000 0.205 65 K C 2.276 178.953 176.600 0.127 0.000 1.050 65 K CA 0.343 56.683 56.287 0.089 0.000 0.938 65 K CB -0.178 32.367 32.500 0.074 0.000 0.718 65 K HN 0.122 nan 8.250 nan 0.000 0.442 66 L N 1.096 122.387 121.223 0.112 0.000 2.056 66 L HA -0.168 4.172 4.340 0.000 0.000 0.207 66 L C 2.651 179.611 176.870 0.151 0.000 1.078 66 L CA 1.251 56.178 54.840 0.145 0.000 0.749 66 L CB -0.133 41.995 42.059 0.116 0.000 0.901 66 L HN 0.061 nan 8.230 nan 0.000 0.433 67 R N -0.495 120.065 120.500 0.100 0.000 2.081 67 R HA -0.137 4.204 4.340 0.000 0.000 0.235 67 R C 2.149 178.501 176.300 0.088 0.000 1.131 67 R CA 1.453 57.598 56.100 0.075 0.000 0.960 67 R CB -0.621 29.709 30.300 0.051 0.000 0.856 67 R HN 0.536 nan 8.270 nan 0.000 0.436 68 G N -0.747 108.115 108.800 0.103 0.000 2.418 68 G HA2 -0.336 3.624 3.960 0.000 0.000 0.217 68 G HA3 -0.336 3.624 3.960 0.000 0.000 0.217 68 G C 1.232 176.208 174.900 0.127 0.000 1.158 68 G CA 1.257 46.419 45.100 0.102 0.000 0.771 68 G HN 0.515 nan 8.290 nan 0.000 0.545 69 H N 0.931 120.051 119.070 0.083 0.000 2.326 69 H HA 0.001 4.557 4.556 0.000 0.000 0.301 69 H C 2.715 178.092 175.328 0.081 0.000 1.081 69 H CA 2.036 58.146 56.048 0.103 0.000 1.334 69 H CB -0.101 29.743 29.762 0.137 0.000 1.385 69 H HN 0.270 nan 8.280 nan 0.000 0.504 70 S N 0.020 115.731 115.700 0.018 0.000 2.368 70 S HA -0.113 4.358 4.470 0.000 0.000 0.225 70 S C 2.284 176.842 174.600 -0.070 0.000 1.030 70 S CA 1.378 59.537 58.200 -0.069 0.000 0.999 70 S CB -0.235 62.966 63.200 0.001 0.000 0.844 70 S HN 0.403 nan 8.310 nan 0.000 0.459 71 I N 1.407 121.980 120.570 0.006 0.000 2.179 71 I HA -0.184 3.986 4.170 0.000 0.000 0.242 71 I C 2.493 178.698 176.117 0.148 0.000 1.088 71 I CA 1.182 62.524 61.300 0.071 0.000 1.357 71 I CB -0.815 37.261 38.000 0.126 0.000 1.051 71 I HN 0.261 nan 8.210 nan 0.000 0.409 72 T N 1.340 115.953 114.554 0.098 0.000 2.788 72 T HA -0.188 4.162 4.350 0.000 0.000 0.268 72 T C 1.948 176.660 174.700 0.020 0.000 1.044 72 T CA 1.221 63.392 62.100 0.117 0.000 1.139 72 T CB -0.346 68.552 68.868 0.050 0.000 0.867 72 T HN 0.327 nan 8.240 nan 0.000 0.454 73 L N 0.399 121.536 121.223 -0.143 0.000 2.083 73 L HA -0.089 4.252 4.340 0.000 0.000 0.209 73 L C 2.251 179.027 176.870 -0.156 0.000 1.083 73 L CA 1.329 56.046 54.840 -0.205 0.000 0.752 73 L CB -0.328 41.566 42.059 -0.275 0.000 0.899 73 L HN 0.182 nan 8.230 nan 0.000 0.433 74 M N -1.346 118.198 119.600 -0.093 0.000 2.279 74 M HA -0.198 4.282 4.480 0.000 0.000 0.264 74 M C 2.054 178.283 176.300 -0.117 0.000 1.062 74 M CA 1.568 56.833 55.300 -0.058 0.000 1.099 74 M CB -1.092 31.447 32.600 -0.102 0.000 1.394 74 M HN 0.310 nan 8.290 nan 0.000 0.426 75 Y N 0.041 120.326 120.300 -0.025 0.000 2.516 75 Y HA 0.051 4.602 4.550 0.001 0.000 0.291 75 Y C 2.459 178.250 175.900 -0.182 0.000 1.131 75 Y CA 0.977 59.060 58.100 -0.029 0.000 1.281 75 Y CB -0.623 37.838 38.460 0.002 0.000 1.013 75 Y HN 0.244 nan 8.280 nan 0.000 0.554 76 A N -0.158 122.501 122.820 -0.268 0.000 1.897 76 A HA -0.083 4.237 4.320 0.000 0.000 0.215 76 A C 2.128 179.102 177.584 -1.017 0.000 1.181 76 A CA 1.133 52.694 52.037 -0.793 0.000 0.620 76 A CB -0.844 17.401 19.000 -1.260 0.000 0.821 76 A HN 0.431 nan 8.150 nan 0.000 0.443 77 L N -0.897 119.926 121.223 -0.666 0.000 2.093 77 L HA -0.213 4.128 4.340 0.000 0.000 0.208 77 L C 2.830 179.259 176.870 -0.736 0.000 1.085 77 L CA 1.657 56.135 54.840 -0.604 0.000 0.755 77 L CB -0.507 41.330 42.059 -0.370 0.000 0.904 77 L HN 0.494 nan 8.230 nan 0.000 0.435 78 Q N 0.805 120.282 119.800 -0.538 0.000 2.096 78 Q HA -0.249 4.092 4.340 0.000 0.000 0.204 78 Q C 2.000 177.870 176.000 -0.218 0.000 0.982 78 Q CA 1.934 57.543 55.803 -0.323 0.000 0.850 78 Q CB -0.295 28.488 28.738 0.076 0.000 0.901 78 Q HN 0.328 nan 8.270 nan 0.000 0.422 79 N N -0.601 117.991 118.700 -0.180 0.000 2.043 79 N HA -0.159 4.581 4.740 0.000 0.000 0.193 79 N C 1.389 176.905 175.510 0.010 0.000 1.037 79 N CA 1.607 54.622 53.050 -0.060 0.000 0.851 79 N CB -0.367 38.102 38.487 -0.031 0.000 1.027 79 N HN 0.262 nan 8.380 nan 0.000 0.422 80 F N 1.371 121.255 119.950 -0.110 0.000 2.095 80 F HA -0.103 4.424 4.527 0.000 0.000 0.298 80 F C 2.393 178.071 175.800 -0.204 0.000 1.104 80 F CA 0.365 58.282 58.000 -0.139 0.000 1.232 80 F CB -0.934 37.963 39.000 -0.171 0.000 0.987 80 F HN 0.046 nan 8.300 nan 0.000 0.475 81 I N 0.250 120.738 120.570 -0.136 0.000 2.208 81 I HA -0.260 3.911 4.170 0.000 0.000 0.245 81 I C 1.896 177.953 176.117 -0.100 0.000 1.097 81 I CA 1.517 62.680 61.300 -0.228 0.000 1.363 81 I CB -1.251 36.453 38.000 -0.493 0.000 1.051 81 I HN 0.103 nan 8.210 nan 0.000 0.413 82 D N 0.428 120.795 120.400 -0.056 0.000 2.264 82 D HA -0.138 4.502 4.640 0.000 0.000 0.208 82 D C 1.915 178.224 176.300 0.016 0.000 0.966 82 D CA 0.763 54.765 54.000 0.003 0.000 0.864 82 D CB -0.034 40.785 40.800 0.031 0.000 0.933 82 D HN 0.374 nan 8.370 nan 0.000 0.499 83 Q N -0.186 119.629 119.800 0.025 0.000 2.319 83 Q HA 0.169 4.510 4.340 0.000 0.000 0.202 83 Q C 2.223 178.222 176.000 -0.003 0.000 0.896 83 Q CA -0.138 55.683 55.803 0.029 0.000 0.942 83 Q CB 0.250 29.027 28.738 0.065 0.000 1.083 83 Q HN 0.374 nan 8.270 nan 0.000 0.510 84 L N 0.672 121.879 121.223 -0.027 0.000 2.127 84 L HA -0.219 4.121 4.340 0.000 0.000 0.211 84 L C 1.448 178.298 176.870 -0.034 0.000 1.089 84 L CA 1.137 55.946 54.840 -0.051 0.000 0.757 84 L CB -0.282 41.731 42.059 -0.076 0.000 0.899 84 L HN 0.144 nan 8.230 nan 0.000 0.434 85 D N -0.349 120.041 120.400 -0.016 0.000 2.178 85 D HA -0.110 4.531 4.640 0.000 0.000 0.202 85 D C 0.986 177.284 176.300 -0.004 0.000 0.974 85 D CA 0.989 54.984 54.000 -0.008 0.000 0.841 85 D CB -0.089 40.712 40.800 0.001 0.000 0.953 85 D HN 0.179 nan 8.370 nan 0.000 0.478 86 N N 0.074 118.774 118.700 -0.000 0.000 2.564 86 N HA 0.124 4.864 4.740 0.000 0.000 0.248 86 N C -2.152 173.361 175.510 0.006 0.000 0.986 86 N CA -1.840 51.214 53.050 0.007 0.000 0.921 86 N CB 2.202 40.697 38.487 0.014 0.000 1.136 86 N HN -0.263 nan 8.380 nan 0.000 0.509 87 P HA -0.094 nan 4.420 nan 0.000 0.216 87 P C 0.584 177.901 177.300 0.029 0.000 1.153 87 P CA 1.105 64.209 63.100 0.007 0.000 0.858 87 P CB 0.493 32.209 31.700 0.027 0.000 0.789 88 D N -0.706 119.729 120.400 0.057 0.000 2.178 88 D HA -0.139 4.501 4.640 0.000 0.000 0.201 88 D C 1.378 177.707 176.300 0.048 0.000 0.980 88 D CA 1.114 55.164 54.000 0.085 0.000 0.842 88 D CB -0.499 40.346 40.800 0.075 0.000 0.948 88 D HN 0.208 nan 8.370 nan 0.000 0.472 89 D N 0.197 120.616 120.400 0.032 0.000 2.194 89 D HA -0.066 4.574 4.640 0.000 0.000 0.204 89 D C 2.191 178.509 176.300 0.030 0.000 0.964 89 D CA 0.066 54.085 54.000 0.031 0.000 0.846 89 D CB -0.147 40.672 40.800 0.033 0.000 0.962 89 D HN 0.130 nan 8.370 nan 0.000 0.490 90 L N 0.788 122.016 121.223 0.008 0.000 2.046 90 L HA -0.126 4.215 4.340 0.000 0.000 0.208 90 L C 2.144 178.980 176.870 -0.057 0.000 1.077 90 L CA 1.348 56.181 54.840 -0.011 0.000 0.747 90 L CB -0.489 41.531 42.059 -0.066 0.000 0.896 90 L HN -0.158 nan 8.230 nan 0.000 0.432 91 V N -0.144 119.712 119.914 -0.095 0.000 2.343 91 V HA -0.349 3.771 4.120 0.000 0.000 0.247 91 V C 2.888 178.923 176.094 -0.099 0.000 1.051 91 V CA 1.751 63.944 62.300 -0.177 0.000 1.036 91 V CB -0.945 30.698 31.823 -0.300 0.000 0.654 91 V HN 0.873 nan 8.190 nan 0.000 0.451 92 C N 0.467 119.750 119.300 -0.029 0.000 2.432 92 C HA -0.019 4.441 4.460 0.000 0.000 0.280 92 C C 2.585 177.581 174.990 0.009 0.000 1.353 92 C CA 0.691 59.705 59.018 -0.008 0.000 1.766 92 C CB -1.490 26.257 27.740 0.011 0.000 1.924 92 C HN 0.488 nan 8.230 nan 0.000 0.509 93 V N -0.004 119.949 119.914 0.065 0.000 2.591 93 V HA 0.019 4.139 4.120 0.000 0.000 0.249 93 V C 2.432 178.702 176.094 0.293 0.000 1.053 93 V CA 1.755 64.145 62.300 0.151 0.000 1.068 93 V CB -1.321 30.671 31.823 0.282 0.000 0.689 93 V HN 0.397 nan 8.190 nan 0.000 0.462 94 V N 1.066 121.098 119.914 0.196 0.000 2.343 94 V HA -0.216 3.904 4.120 0.000 0.000 0.247 94 V C 2.786 178.926 176.094 0.077 0.000 1.051 94 V CA 2.503 64.872 62.300 0.115 0.000 1.036 94 V CB -0.736 30.958 31.823 -0.214 0.000 0.654 94 V HN 0.617 nan 8.190 nan 0.000 0.451 95 E N -0.288 119.907 120.200 -0.009 0.000 2.204 95 E HA -0.211 4.139 4.350 0.000 0.000 0.194 95 E C 2.266 178.858 176.600 -0.012 0.000 0.989 95 E CA 0.706 57.087 56.400 -0.030 0.000 0.824 95 E CB -0.127 29.541 29.700 -0.054 0.000 0.756 95 E HN 0.365 nan 8.360 nan 0.000 0.477 96 K N 0.878 121.252 120.400 -0.043 0.000 2.025 96 K HA -0.132 4.189 4.320 0.000 0.000 0.207 96 K C 1.745 178.260 176.600 -0.142 0.000 1.049 96 K CA 1.239 57.433 56.287 -0.155 0.000 0.933 96 K CB -0.187 32.126 32.500 -0.311 0.000 0.714 96 K HN 0.076 nan 8.250 nan 0.000 0.438 97 F N 1.021 121.053 119.950 0.137 0.000 2.325 97 F HA 0.024 4.551 4.527 0.001 0.000 0.299 97 F C 2.406 178.349 175.800 0.238 0.000 1.090 97 F CA 0.811 58.939 58.000 0.214 0.000 1.392 97 F CB -0.627 38.563 39.000 0.318 0.000 1.053 97 F HN 0.101 nan 8.300 nan 0.000 0.521 98 A N -0.108 122.855 122.820 0.239 0.000 1.902 98 A HA -0.116 4.204 4.320 0.000 0.000 0.217 98 A C 2.373 180.025 177.584 0.115 0.000 1.181 98 A CA 1.791 53.885 52.037 0.095 0.000 0.623 98 A CB -1.177 17.801 19.000 -0.037 0.000 0.818 98 A HN 0.152 nan 8.150 nan 0.000 0.443 99 V N 0.848 120.804 119.914 0.070 0.000 2.392 99 V HA -0.319 3.801 4.120 0.000 0.000 0.249 99 V C 2.108 178.228 176.094 0.043 0.000 1.059 99 V CA 2.295 64.616 62.300 0.035 0.000 1.051 99 V CB -1.234 30.588 31.823 -0.001 0.000 0.658 99 V HN 0.657 nan 8.190 nan 0.000 0.455 100 N N -0.762 117.981 118.700 0.071 0.000 2.205 100 N HA -0.185 4.556 4.740 0.000 0.000 0.186 100 N C 1.695 177.123 175.510 -0.135 0.000 1.015 100 N CA 1.383 54.427 53.050 -0.009 0.000 0.862 100 N CB -0.153 38.360 38.487 0.043 0.000 0.986 100 N HN 0.636 nan 8.380 nan 0.000 0.429 101 H N -0.376 118.742 119.070 0.082 0.000 2.520 101 H HA 0.214 4.771 4.556 0.000 0.000 0.279 101 H C 1.766 177.091 175.328 -0.005 0.000 0.990 101 H CA 0.363 56.442 56.048 0.052 0.000 1.288 101 H CB 0.256 30.085 29.762 0.111 0.000 1.446 101 H HN 0.129 nan 8.280 nan 0.000 0.538 102 I N 0.622 121.244 120.570 0.087 0.000 2.286 102 I HA -0.237 3.934 4.170 0.000 0.000 0.248 102 I C 2.274 178.399 176.117 0.014 0.000 1.115 102 I CA 1.713 63.035 61.300 0.035 0.000 1.392 102 I CB -0.281 37.731 38.000 0.020 0.000 1.065 102 I HN 0.417 nan 8.210 nan 0.000 0.418 103 T N -1.746 112.809 114.554 0.002 0.000 2.962 103 T HA -0.117 4.234 4.350 0.000 0.000 0.270 103 T C 1.792 176.483 174.700 -0.015 0.000 1.088 103 T CA 0.798 62.894 62.100 -0.007 0.000 1.127 103 T CB -0.181 68.679 68.868 -0.014 0.000 0.883 103 T HN 0.095 nan 8.240 nan 0.000 0.493 104 R N 0.713 121.192 120.500 -0.036 0.000 2.317 104 R HA 0.320 4.660 4.340 0.000 0.000 0.208 104 R C 0.397 176.671 176.300 -0.045 0.000 0.914 104 R CA -0.147 55.918 56.100 -0.058 0.000 1.060 104 R CB -0.123 30.091 30.300 -0.143 0.000 1.015 104 R HN 0.206 nan 8.270 nan 0.000 0.498 105 K N 0.266 120.658 120.400 -0.014 0.000 3.167 105 K HA -0.153 4.168 4.320 0.000 0.000 0.272 105 K C -0.705 175.869 176.600 -0.043 0.000 1.137 105 K CA 0.545 56.841 56.287 0.014 0.000 0.800 105 K CB -1.483 31.070 32.500 0.089 0.000 1.253 105 K HN 0.123 nan 8.250 nan 0.000 0.497 106 I N 1.657 122.180 120.570 -0.079 0.000 2.315 106 I HA 0.090 4.260 4.170 0.000 0.000 0.291 106 I C 1.481 177.612 176.117 0.022 0.000 1.006 106 I CA -0.240 61.004 61.300 -0.093 0.000 1.265 106 I CB 1.150 39.149 38.000 -0.002 0.000 1.387 106 I HN 0.175 nan 8.210 nan 0.000 0.475 107 S N 4.973 120.696 115.700 0.039 0.000 2.681 107 S HA 0.531 5.001 4.470 0.000 0.000 0.270 107 S C 1.271 175.915 174.600 0.073 0.000 1.209 107 S CA -0.068 58.162 58.200 0.050 0.000 0.988 107 S CB 1.569 64.804 63.200 0.058 0.000 1.006 107 S HN 0.671 nan 8.310 nan 0.000 0.558 108 A N 0.993 123.838 122.820 0.042 0.000 1.933 108 A HA 0.152 4.473 4.320 0.000 0.000 0.218 108 A C 2.357 180.005 177.584 0.106 0.000 1.175 108 A CA 1.802 53.868 52.037 0.047 0.000 0.628 108 A CB -1.692 17.311 19.000 0.006 0.000 0.814 108 A HN 1.307 nan 8.150 nan 0.000 0.444 109 A N -0.373 122.499 122.820 0.086 0.000 1.898 109 A HA -0.151 4.169 4.320 0.000 0.000 0.216 109 A C 1.969 179.618 177.584 0.109 0.000 1.181 109 A CA 1.547 53.637 52.037 0.088 0.000 0.620 109 A CB -0.451 18.591 19.000 0.071 0.000 0.819 109 A HN 0.598 nan 8.150 nan 0.000 0.442 110 E N -1.594 118.679 120.200 0.121 0.000 2.152 110 E HA -0.115 4.236 4.350 0.000 0.000 0.192 110 E C 1.713 178.388 176.600 0.125 0.000 0.983 110 E CA 0.795 57.270 56.400 0.126 0.000 0.818 110 E CB -0.203 29.575 29.700 0.131 0.000 0.758 110 E HN 0.690 nan 8.360 nan 0.000 0.467 111 F N 1.268 121.218 119.950 0.001 0.000 2.171 111 F HA -0.067 4.460 4.527 0.000 0.000 0.300 111 F C 2.168 177.965 175.800 -0.003 0.000 1.090 111 F CA 1.568 59.552 58.000 -0.025 0.000 1.293 111 F CB -0.251 38.703 39.000 -0.076 0.000 1.013 111 F HN -0.049 nan 8.300 nan 0.000 0.486 112 G N -0.139 108.766 108.800 0.176 0.000 2.535 112 G HA2 -0.233 3.728 3.960 0.000 0.000 0.218 112 G HA3 -0.233 3.728 3.960 0.000 0.000 0.218 112 G C 1.566 176.477 174.900 0.019 0.000 1.122 112 G CA 0.341 45.501 45.100 0.100 0.000 0.769 112 G HN 0.332 nan 8.290 nan 0.000 0.549 113 K N -0.486 119.915 120.400 0.001 0.000 2.515 113 K HA 0.069 4.389 4.320 0.000 0.000 0.196 113 K C 1.829 178.397 176.600 -0.054 0.000 1.038 113 K CA 0.058 56.344 56.287 -0.002 0.000 0.967 113 K CB 0.019 32.541 32.500 0.038 0.000 0.780 113 K HN 0.331 nan 8.250 nan 0.000 0.483 114 I N 1.458 121.950 120.570 -0.130 0.000 2.928 114 I HA -0.143 4.028 4.170 0.000 0.000 0.266 114 I C 1.029 177.087 176.117 -0.098 0.000 1.234 114 I CA 1.041 62.240 61.300 -0.168 0.000 1.483 114 I CB -0.164 37.646 38.000 -0.317 0.000 1.097 114 I HN 0.130 nan 8.210 nan 0.000 0.455 115 N N 0.112 118.786 118.700 -0.043 0.000 2.166 115 N HA -0.147 4.593 4.740 0.000 0.000 0.186 115 N C 1.950 177.454 175.510 -0.010 0.000 1.019 115 N CA 1.160 54.211 53.050 0.000 0.000 0.856 115 N CB -0.418 38.090 38.487 0.035 0.000 0.993 115 N HN 0.492 nan 8.380 nan 0.000 0.426 116 G N 1.632 110.422 108.800 -0.017 0.000 2.459 116 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 116 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 116 G C -0.794 174.081 174.900 -0.040 0.000 1.183 116 G CA 0.644 45.734 45.100 -0.016 0.000 0.776 116 G HN 0.279 nan 8.290 nan 0.000 0.552 117 P HA -0.031 nan 4.420 nan 0.000 0.216 117 P C 1.922 179.153 177.300 -0.116 0.000 1.150 117 P CA 0.724 63.765 63.100 -0.099 0.000 0.837 117 P CB -0.038 31.581 31.700 -0.135 0.000 0.786 118 I N -0.483 120.012 120.570 -0.124 0.000 2.226 118 I HA -0.261 3.909 4.170 0.000 0.000 0.245 118 I C 2.458 178.499 176.117 -0.126 0.000 1.100 118 I CA 1.488 62.683 61.300 -0.176 0.000 1.374 118 I CB -0.447 37.448 38.000 -0.174 0.000 1.057 118 I HN -0.059 nan 8.210 nan 0.000 0.413 119 K N 1.459 121.830 120.400 -0.048 0.000 2.063 119 K HA -0.210 4.110 4.320 0.000 0.000 0.208 119 K C 2.101 178.695 176.600 -0.009 0.000 1.048 119 K CA 1.507 57.794 56.287 0.001 0.000 0.928 119 K CB 0.062 32.578 32.500 0.026 0.000 0.713 119 K HN 0.210 nan 8.250 nan 0.000 0.442 120 K N 0.049 120.429 120.400 -0.032 0.000 2.025 120 K HA -0.084 4.237 4.320 0.000 0.000 0.207 120 K C 2.035 178.608 176.600 -0.046 0.000 1.049 120 K CA 1.375 57.643 56.287 -0.032 0.000 0.933 120 K CB -0.035 32.441 32.500 -0.040 0.000 0.714 120 K HN -0.012 nan 8.250 nan 0.000 0.438 121 V N 2.056 121.920 119.914 -0.083 0.000 2.343 121 V HA -0.225 3.896 4.120 0.000 0.000 0.247 121 V C 2.250 178.298 176.094 -0.077 0.000 1.051 121 V CA 1.514 63.754 62.300 -0.101 0.000 1.036 121 V CB -0.408 31.321 31.823 -0.157 0.000 0.654 121 V HN 0.267 nan 8.190 nan 0.000 0.451 122 L N 0.075 121.251 121.223 -0.078 0.000 2.017 122 L HA -0.157 4.184 4.340 0.000 0.000 0.208 122 L C 2.737 179.673 176.870 0.110 0.000 1.073 122 L CA 1.620 56.463 54.840 0.005 0.000 0.745 122 L CB -0.783 41.285 42.059 0.015 0.000 0.894 122 L HN 0.361 nan 8.230 nan 0.000 0.432 123 A N 0.009 122.868 122.820 0.065 0.000 1.978 123 A HA -0.226 4.094 4.320 0.000 0.000 0.220 123 A C 2.471 180.070 177.584 0.025 0.000 1.170 123 A CA 1.938 54.009 52.037 0.056 0.000 0.636 123 A CB -0.677 18.344 19.000 0.036 0.000 0.810 123 A HN 0.545 nan 8.150 nan 0.000 0.448 124 S N -0.842 114.864 115.700 0.009 0.000 2.474 124 S HA -0.039 4.431 4.470 0.000 0.000 0.235 124 S C 1.160 175.757 174.600 -0.005 0.000 0.997 124 S CA 1.083 59.278 58.200 -0.009 0.000 0.949 124 S CB -0.054 63.131 63.200 -0.026 0.000 0.766 124 S HN 0.427 nan 8.310 nan 0.000 0.517 125 K N 1.341 121.763 120.400 0.037 0.000 2.440 125 K HA 0.284 4.605 4.320 0.000 0.000 0.206 125 K C 0.160 176.732 176.600 -0.047 0.000 1.025 125 K CA -0.177 56.145 56.287 0.058 0.000 1.135 125 K CB -0.420 32.192 32.500 0.187 0.000 0.856 125 K HN 0.311 nan 8.250 nan 0.000 0.502 126 N N 0.609 119.258 118.700 -0.085 0.000 2.776 126 N HA -0.182 4.559 4.740 0.000 0.000 0.249 126 N C -1.483 173.791 175.510 -0.393 0.000 1.111 126 N CA 0.412 53.333 53.050 -0.215 0.000 0.711 126 N CB -1.581 36.741 38.487 -0.275 0.000 1.065 126 N HN 0.134 nan 8.380 nan 0.000 0.556 127 F N 0.258 120.172 119.950 -0.061 0.000 2.375 127 F HA 0.563 5.090 4.527 0.001 0.000 0.361 127 F C 1.535 177.413 175.800 0.130 0.000 1.117 127 F CA -0.015 57.951 58.000 -0.056 0.000 1.037 127 F CB 1.404 40.258 39.000 -0.243 0.000 1.192 127 F HN 0.012 nan 8.300 nan 0.000 0.452 128 G N 1.797 110.816 108.800 0.366 0.000 2.494 128 G HA2 0.051 4.012 3.960 0.000 0.000 0.270 128 G HA3 0.051 4.012 3.960 0.000 0.000 0.270 128 G C 0.432 175.494 174.900 0.271 0.000 1.423 128 G CA -0.332 44.923 45.100 0.258 0.000 1.055 128 G HN 0.543 nan 8.290 nan 0.000 0.536 129 D N -0.753 119.742 120.400 0.158 0.000 2.172 129 D HA -0.148 4.493 4.640 0.000 0.000 0.196 129 D C 2.161 178.521 176.300 0.100 0.000 0.999 129 D CA 1.286 55.356 54.000 0.117 0.000 0.856 129 D CB 0.023 40.865 40.800 0.070 0.000 0.934 129 D HN 0.507 nan 8.370 nan 0.000 0.453 130 K N -0.407 120.024 120.400 0.052 0.000 2.044 130 K HA -0.228 4.092 4.320 0.000 0.000 0.210 130 K C 1.843 178.362 176.600 -0.136 0.000 1.049 130 K CA 1.304 57.532 56.287 -0.099 0.000 0.927 130 K CB -0.234 32.122 32.500 -0.240 0.000 0.713 130 K HN 0.231 nan 8.250 nan 0.000 0.443 131 Y N 0.129 120.542 120.300 0.188 0.000 2.263 131 Y HA -0.007 4.543 4.550 0.000 0.000 0.292 131 Y C 2.431 178.517 175.900 0.311 0.000 1.130 131 Y CA 0.969 59.225 58.100 0.259 0.000 1.179 131 Y CB -0.438 38.219 38.460 0.330 0.000 0.998 131 Y HN 0.198 nan 8.280 nan 0.000 0.532 132 A N 0.344 123.376 122.820 0.353 0.000 1.933 132 A HA -0.280 4.040 4.320 0.000 0.000 0.218 132 A C 2.015 179.732 177.584 0.223 0.000 1.175 132 A CA 2.143 54.340 52.037 0.267 0.000 0.628 132 A CB -1.023 18.076 19.000 0.166 0.000 0.814 132 A HN 0.570 nan 8.150 nan 0.000 0.444 133 N N -0.205 118.580 118.700 0.143 0.000 2.188 133 N HA -0.030 4.711 4.740 0.000 0.000 0.184 133 N C 1.716 177.264 175.510 0.063 0.000 1.018 133 N CA 1.529 54.628 53.050 0.082 0.000 0.858 133 N CB -0.281 38.226 38.487 0.033 0.000 0.989 133 N HN 0.357 nan 8.380 nan 0.000 0.426 134 A N -0.379 122.473 122.820 0.054 0.000 1.877 134 A HA -0.105 4.215 4.320 0.000 0.000 0.216 134 A C 1.851 179.388 177.584 -0.079 0.000 1.186 134 A CA 1.180 53.188 52.037 -0.048 0.000 0.620 134 A CB -1.233 17.709 19.000 -0.096 0.000 0.822 134 A HN 0.574 nan 8.150 nan 0.000 0.443 135 W N -0.274 121.045 121.300 0.033 0.000 2.402 135 W HA 0.026 4.686 4.660 0.000 0.000 0.286 135 W C 2.667 179.194 176.519 0.013 0.000 1.221 135 W CA 1.260 58.621 57.345 0.026 0.000 1.257 135 W CB -0.080 29.406 29.460 0.043 0.000 1.120 135 W HN 0.396 nan 8.180 nan 0.000 0.551 136 A N 0.225 123.167 122.820 0.203 0.000 1.969 136 A HA -0.179 4.141 4.320 0.000 0.000 0.218 136 A C 1.931 179.550 177.584 0.058 0.000 1.169 136 A CA 1.426 53.538 52.037 0.124 0.000 0.635 136 A CB -0.474 18.581 19.000 0.092 0.000 0.810 136 A HN 0.252 nan 8.150 nan 0.000 0.445 137 K N -0.988 119.417 120.400 0.009 0.000 2.155 137 K HA -0.044 4.276 4.320 0.000 0.000 0.203 137 K C 1.830 178.383 176.600 -0.079 0.000 1.052 137 K CA 1.073 57.336 56.287 -0.041 0.000 0.948 137 K CB -0.260 32.200 32.500 -0.067 0.000 0.728 137 K HN 0.414 nan 8.250 nan 0.000 0.448 138 L N 0.938 122.102 121.223 -0.098 0.000 2.072 138 L HA -0.101 4.239 4.340 0.000 0.000 0.205 138 L C 1.994 178.811 176.870 -0.088 0.000 1.079 138 L CA 1.361 56.107 54.840 -0.156 0.000 0.752 138 L CB -0.312 41.609 42.059 -0.230 0.000 0.906 138 L HN -0.166 nan 8.230 nan 0.000 0.436 139 V N 0.272 120.219 119.914 0.054 0.000 2.490 139 V HA -0.278 3.842 4.120 0.000 0.000 0.250 139 V C 2.784 178.914 176.094 0.060 0.000 1.061 139 V CA 1.480 63.868 62.300 0.146 0.000 1.064 139 V CB -1.310 30.642 31.823 0.214 0.000 0.670 139 V HN 0.597 nan 8.190 nan 0.000 0.461 140 A N -0.287 122.537 122.820 0.007 0.000 2.019 140 A HA -0.136 4.184 4.320 0.000 0.000 0.219 140 A C 2.342 179.868 177.584 -0.097 0.000 1.164 140 A CA 1.853 53.873 52.037 -0.028 0.000 0.644 140 A CB -0.496 18.488 19.000 -0.026 0.000 0.805 140 A HN 0.380 nan 8.150 nan 0.000 0.449 141 V N -0.533 119.291 119.914 -0.149 0.000 2.358 141 V HA -0.197 3.923 4.120 0.000 0.000 0.246 141 V C 2.523 178.464 176.094 -0.256 0.000 1.047 141 V CA 1.879 64.051 62.300 -0.213 0.000 1.035 141 V CB -0.709 30.947 31.823 -0.278 0.000 0.658 141 V HN 0.380 nan 8.190 nan 0.000 0.452 142 V N -0.372 119.367 119.914 -0.291 0.000 2.358 142 V HA -0.291 3.829 4.120 0.000 0.000 0.246 142 V C 2.450 178.299 176.094 -0.408 0.000 1.047 142 V CA 1.859 63.922 62.300 -0.394 0.000 1.035 142 V CB -0.780 30.723 31.823 -0.533 0.000 0.658 142 V HN 0.557 nan 8.190 nan 0.000 0.452 143 Q N 0.080 119.706 119.800 -0.291 0.000 2.135 143 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 143 Q C 2.366 178.277 176.000 -0.150 0.000 0.981 143 Q CA 1.765 57.451 55.803 -0.194 0.000 0.856 143 Q CB -0.432 28.278 28.738 -0.047 0.000 0.902 143 Q HN 0.678 nan 8.270 nan 0.000 0.425 144 A N 0.614 123.350 122.820 -0.140 0.000 2.070 144 A HA -0.019 4.302 4.320 0.000 0.000 0.220 144 A C 2.014 179.526 177.584 -0.120 0.000 1.159 144 A CA 1.394 53.364 52.037 -0.111 0.000 0.656 144 A CB -0.313 18.620 19.000 -0.113 0.000 0.800 144 A HN 0.364 nan 8.150 nan 0.000 0.453 145 A N -1.163 121.560 122.820 -0.161 0.000 2.308 145 A HA 0.546 4.866 4.320 0.000 0.000 0.217 145 A C 0.852 178.365 177.584 -0.119 0.000 1.216 145 A CA -0.194 51.758 52.037 -0.140 0.000 0.864 145 A CB -0.132 18.771 19.000 -0.162 0.000 0.902 145 A HN 0.407 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.143 121.223 -0.133 0.000 2.949 146 L HA 0.000 4.340 4.340 0.000 0.000 0.249 146 L CA 0.000 54.780 54.840 -0.100 0.000 0.813 146 L CB 0.000 41.976 42.059 -0.138 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502