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 1sza_1_B DATA FIRST_RESID 4 DATA SEQUENCE DTEVIVKDFN SILEELTFNS RPIITTLTKL AEENISCAQY FVDAIESRIE DATA SEQUENCE KCMPKQKLYA FYALDSICKN VGSPYTIYFS RNLFNLYKRT YLLVDNTTRT DATA SEQUENCE KLINMFKLWL NPNDTGLPLF EGSALEKIEQ FLIKASAAAL 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.279 176.300 -0.035 0.000 2.045 4 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 4 D CB 0.000 40.802 40.800 0.003 0.000 0.688 5 T N -1.112 113.395 114.554 -0.079 0.000 2.759 5 T HA -0.177 4.172 4.350 -0.001 0.000 0.269 5 T C 1.634 176.245 174.700 -0.148 0.000 1.042 5 T CA 1.280 63.285 62.100 -0.157 0.000 1.140 5 T CB -0.051 68.664 68.868 -0.256 0.000 0.864 5 T HN 0.141 nan 8.240 nan 0.000 0.455 6 E N 0.998 121.138 120.200 -0.100 0.000 2.038 6 E HA -0.115 4.234 4.350 -0.001 0.000 0.195 6 E C 2.665 179.259 176.600 -0.011 0.000 1.000 6 E CA 1.668 58.032 56.400 -0.060 0.000 0.803 6 E CB -0.492 29.187 29.700 -0.034 0.000 0.750 6 E HN 0.631 nan 8.360 nan 0.000 0.448 7 V N -0.374 119.542 119.914 0.004 0.000 2.358 7 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 7 V C 2.192 178.325 176.094 0.066 0.000 1.047 7 V CA 1.438 63.757 62.300 0.032 0.000 1.035 7 V CB -0.713 31.126 31.823 0.027 0.000 0.658 7 V HN 0.188 nan 8.190 nan 0.000 0.452 8 I N 0.333 120.944 120.570 0.069 0.000 2.286 8 I HA -0.171 3.998 4.170 -0.001 0.000 0.248 8 I C 2.564 178.827 176.117 0.243 0.000 1.115 8 I CA 1.632 63.019 61.300 0.145 0.000 1.392 8 I CB -0.393 37.691 38.000 0.139 0.000 1.065 8 I HN 0.228 nan 8.210 nan 0.000 0.418 9 V N 0.845 120.855 119.914 0.160 0.000 2.453 9 V HA -0.225 3.894 4.120 -0.001 0.000 0.247 9 V C 2.365 178.604 176.094 0.243 0.000 1.048 9 V CA 1.665 64.102 62.300 0.229 0.000 1.049 9 V CB -0.619 31.210 31.823 0.011 0.000 0.672 9 V HN 0.379 nan 8.190 nan 0.000 0.457 10 K N 0.056 120.543 120.400 0.145 0.000 2.057 10 K HA -0.184 4.135 4.320 -0.001 0.000 0.207 10 K C 1.873 178.551 176.600 0.130 0.000 1.049 10 K CA 1.829 58.189 56.287 0.121 0.000 0.931 10 K CB -0.293 32.251 32.500 0.074 0.000 0.714 10 K HN 0.425 nan 8.250 nan 0.000 0.440 11 D N 0.383 120.864 120.400 0.134 0.000 2.097 11 D HA -0.157 4.482 4.640 -0.001 0.000 0.195 11 D C 1.562 177.925 176.300 0.105 0.000 0.989 11 D CA 0.910 54.971 54.000 0.101 0.000 0.827 11 D CB -0.234 40.624 40.800 0.097 0.000 0.966 11 D HN 0.050 nan 8.370 nan 0.000 0.456 12 F N 1.434 121.407 119.950 0.038 0.000 2.095 12 F HA -0.203 4.323 4.527 -0.001 0.000 0.298 12 F C 2.046 177.856 175.800 0.016 0.000 1.104 12 F CA 1.278 59.262 58.000 -0.027 0.000 1.232 12 F CB -0.110 38.875 39.000 -0.026 0.000 0.987 12 F HN -0.096 nan 8.300 nan 0.000 0.475 13 N N -0.093 118.769 118.700 0.269 0.000 2.120 13 N HA -0.161 4.579 4.740 -0.001 0.000 0.188 13 N C 2.014 177.553 175.510 0.048 0.000 1.024 13 N CA 1.649 54.801 53.050 0.171 0.000 0.852 13 N CB -0.511 38.087 38.487 0.184 0.000 1.003 13 N HN 0.254 nan 8.380 nan 0.000 0.424 14 S N 1.379 117.102 115.700 0.037 0.000 2.356 14 S HA -0.004 4.466 4.470 -0.001 0.000 0.223 14 S C 2.126 176.703 174.600 -0.038 0.000 1.032 14 S CA 0.698 58.903 58.200 0.008 0.000 1.005 14 S CB -0.188 63.022 63.200 0.017 0.000 0.867 14 S HN 0.283 nan 8.310 nan 0.000 0.449 15 I N 0.982 121.497 120.570 -0.091 0.000 2.454 15 I HA -0.137 4.032 4.170 -0.001 0.000 0.254 15 I C 2.180 178.188 176.117 -0.182 0.000 1.156 15 I CA 0.650 61.863 61.300 -0.145 0.000 1.433 15 I CB -0.238 37.634 38.000 -0.213 0.000 1.082 15 I HN 0.219 nan 8.210 nan 0.000 0.432 16 L N 0.652 121.749 121.223 -0.210 0.000 2.179 16 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 16 L C 2.311 179.143 176.870 -0.064 0.000 1.096 16 L CA 1.728 56.462 54.840 -0.177 0.000 0.779 16 L CB -0.602 41.360 42.059 -0.161 0.000 0.922 16 L HN 0.105 nan 8.230 nan 0.000 0.443 17 E N 0.193 120.375 120.200 -0.030 0.000 2.409 17 E HA -0.173 4.176 4.350 -0.001 0.000 0.198 17 E C 1.459 178.068 176.600 0.013 0.000 1.024 17 E CA 0.768 57.172 56.400 0.006 0.000 0.861 17 E CB -0.030 29.680 29.700 0.018 0.000 0.788 17 E HN 0.691 nan 8.360 nan 0.000 0.521 18 E N 0.152 120.349 120.200 -0.005 0.000 2.474 18 E HA 0.018 4.368 4.350 -0.001 0.000 0.195 18 E C 0.285 176.896 176.600 0.019 0.000 1.039 18 E CA -0.246 56.168 56.400 0.024 0.000 0.881 18 E CB 0.230 29.939 29.700 0.016 0.000 0.970 18 E HN -0.040 nan 8.360 nan 0.000 0.486 19 L N 1.811 123.014 121.223 -0.032 0.000 2.416 19 L HA 0.072 4.411 4.340 -0.001 0.000 0.243 19 L C 0.601 177.485 176.870 0.023 0.000 1.373 19 L CA 0.750 55.537 54.840 -0.088 0.000 1.227 19 L CB -0.301 41.711 42.059 -0.079 0.000 1.428 19 L HN -0.145 nan 8.230 nan 0.000 0.425 20 T N 2.158 116.783 114.554 0.118 0.000 3.081 20 T HA 0.186 4.536 4.350 -0.001 0.000 0.250 20 T C -0.025 174.839 174.700 0.273 0.000 1.100 20 T CA 0.517 62.757 62.100 0.234 0.000 1.038 20 T CB -0.238 68.771 68.868 0.236 0.000 0.962 20 T HN 0.457 nan 8.240 nan 0.000 0.516 21 F N -1.274 118.513 119.950 -0.272 0.000 2.869 21 F HA 0.583 5.110 4.527 -0.001 0.000 0.325 21 F C -0.571 174.620 175.800 -1.015 0.000 1.184 21 F CA -2.178 55.394 58.000 -0.713 0.000 0.951 21 F CB 0.233 39.031 39.000 -0.337 0.000 1.421 21 F HN -0.425 nan 8.300 nan 0.000 0.501 22 N N 1.320 119.415 118.700 -1.010 0.000 3.103 22 N HA 0.028 4.767 4.740 -0.001 0.000 0.305 22 N C -0.757 174.500 175.510 -0.422 0.000 1.232 22 N CA 0.301 53.024 53.050 -0.545 0.000 1.190 22 N CB -0.429 38.011 38.487 -0.077 0.000 1.461 22 N HN 0.684 nan 8.380 nan 0.000 0.538 23 S N 1.731 116.977 115.700 -0.757 0.000 2.400 23 S HA 0.198 4.667 4.470 -0.001 0.000 0.295 23 S C 1.388 175.816 174.600 -0.286 0.000 1.113 23 S CA -0.627 57.199 58.200 -0.625 0.000 1.064 23 S CB 0.608 63.213 63.200 -0.991 0.000 0.990 23 S HN 0.592 nan 8.310 nan 0.000 0.502 24 R N 4.867 125.273 120.500 -0.158 0.000 2.120 24 R HA 0.027 4.367 4.340 -0.001 0.000 0.234 24 R C -1.137 175.106 176.300 -0.095 0.000 1.123 24 R CA 1.611 57.650 56.100 -0.103 0.000 0.975 24 R CB -0.862 29.398 30.300 -0.067 0.000 0.866 24 R HN 0.489 nan 8.270 nan 0.000 0.446 25 P HA -0.115 nan 4.420 nan 0.000 0.216 25 P C 0.934 178.174 177.300 -0.100 0.000 1.153 25 P CA 1.272 64.328 63.100 -0.074 0.000 0.848 25 P CB 0.043 31.714 31.700 -0.048 0.000 0.787 26 I N -1.358 119.123 120.570 -0.149 0.000 2.315 26 I HA -0.192 3.977 4.170 -0.001 0.000 0.248 26 I C 2.191 178.214 176.117 -0.158 0.000 1.117 26 I CA 1.330 62.530 61.300 -0.168 0.000 1.404 26 I CB -0.441 37.423 38.000 -0.227 0.000 1.071 26 I HN -0.108 nan 8.210 nan 0.000 0.419 27 I N 0.206 120.695 120.570 -0.135 0.000 2.439 27 I HA -0.219 3.950 4.170 -0.001 0.000 0.251 27 I C 2.433 178.507 176.117 -0.072 0.000 1.139 27 I CA 1.286 62.532 61.300 -0.089 0.000 1.438 27 I CB -0.389 37.583 38.000 -0.048 0.000 1.085 27 I HN 0.206 nan 8.210 nan 0.000 0.427 28 T N -0.034 114.478 114.554 -0.070 0.000 2.857 28 T HA -0.126 4.223 4.350 -0.001 0.000 0.266 28 T C 1.906 176.573 174.700 -0.054 0.000 1.048 28 T CA 1.805 63.875 62.100 -0.050 0.000 1.139 28 T CB -0.210 68.633 68.868 -0.042 0.000 0.874 28 T HN 0.337 nan 8.240 nan 0.000 0.455 29 T N 2.539 117.048 114.554 -0.075 0.000 2.708 29 T HA 0.042 4.392 4.350 -0.001 0.000 0.266 29 T C 1.968 176.608 174.700 -0.100 0.000 1.037 29 T CA 0.903 62.956 62.100 -0.079 0.000 1.146 29 T CB -0.421 68.388 68.868 -0.098 0.000 0.865 29 T HN 0.250 nan 8.240 nan 0.000 0.435 30 L N 0.692 121.821 121.223 -0.156 0.000 2.093 30 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 30 L C 2.889 179.740 176.870 -0.033 0.000 1.085 30 L CA 1.113 55.837 54.840 -0.194 0.000 0.755 30 L CB -1.001 40.868 42.059 -0.316 0.000 0.904 30 L HN 0.275 nan 8.230 nan 0.000 0.435 31 T N -0.584 113.948 114.554 -0.037 0.000 2.867 31 T HA -0.155 4.195 4.350 -0.001 0.000 0.268 31 T C 1.899 176.595 174.700 -0.006 0.000 1.057 31 T CA 1.097 63.183 62.100 -0.023 0.000 1.136 31 T CB -0.041 68.815 68.868 -0.020 0.000 0.874 31 T HN 0.287 nan 8.240 nan 0.000 0.466 32 K N 0.666 121.065 120.400 -0.001 0.000 2.103 32 K HA 0.126 4.445 4.320 -0.001 0.000 0.204 32 K C 2.180 178.810 176.600 0.051 0.000 1.052 32 K CA 0.780 57.079 56.287 0.021 0.000 0.945 32 K CB -0.234 32.273 32.500 0.011 0.000 0.722 32 K HN 0.295 nan 8.250 nan 0.000 0.443 33 L N 0.420 121.671 121.223 0.046 0.000 2.141 33 L HA -0.128 4.212 4.340 -0.001 0.000 0.209 33 L C 2.514 179.477 176.870 0.155 0.000 1.094 33 L CA 0.864 55.756 54.840 0.087 0.000 0.763 33 L CB -0.464 41.628 42.059 0.054 0.000 0.908 33 L HN 0.179 nan 8.230 nan 0.000 0.437 34 A N -0.043 122.833 122.820 0.092 0.000 1.930 34 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 34 A C 2.192 179.941 177.584 0.274 0.000 1.175 34 A CA 1.773 53.923 52.037 0.188 0.000 0.627 34 A CB -0.309 18.581 19.000 -0.184 0.000 0.815 34 A HN 0.394 nan 8.150 nan 0.000 0.443 35 E N 0.426 120.718 120.200 0.154 0.000 2.112 35 E HA -0.104 4.245 4.350 -0.001 0.000 0.190 35 E C 1.712 178.403 176.600 0.152 0.000 0.979 35 E CA 1.566 58.057 56.400 0.152 0.000 0.814 35 E CB -0.256 29.496 29.700 0.086 0.000 0.762 35 E HN 0.683 nan 8.360 nan 0.000 0.460 36 E N -0.461 119.825 120.200 0.144 0.000 2.299 36 E HA 0.054 4.404 4.350 -0.001 0.000 0.193 36 E C 0.057 176.747 176.600 0.150 0.000 0.998 36 E CA 0.308 56.783 56.400 0.125 0.000 0.851 36 E CB 0.203 29.964 29.700 0.102 0.000 0.795 36 E HN 0.171 nan 8.360 nan 0.000 0.492 37 N N 0.745 119.584 118.700 0.231 0.000 2.644 37 N HA 0.181 4.921 4.740 -0.001 0.000 0.313 37 N C 0.528 176.176 175.510 0.230 0.000 1.863 37 N CA 0.029 53.218 53.050 0.231 0.000 0.918 37 N CB 0.689 39.372 38.487 0.326 0.000 1.320 37 N HN 0.093 nan 8.380 nan 0.000 0.490 38 I N 0.541 121.224 120.570 0.188 0.000 2.800 38 I HA -0.260 3.910 4.170 -0.001 0.000 0.266 38 I C 2.079 178.190 176.117 -0.010 0.000 1.249 38 I CA 1.045 62.420 61.300 0.126 0.000 1.458 38 I CB -0.127 37.918 38.000 0.074 0.000 1.093 38 I HN 0.197 nan 8.210 nan 0.000 0.466 39 S N -0.823 114.872 115.700 -0.009 0.000 2.453 39 S HA -0.102 4.368 4.470 -0.001 0.000 0.231 39 S C 1.569 176.114 174.600 -0.091 0.000 1.005 39 S CA 0.390 58.564 58.200 -0.044 0.000 0.949 39 S CB -0.554 62.628 63.200 -0.030 0.000 0.774 39 S HN 0.483 nan 8.310 nan 0.000 0.510 40 C N 1.851 121.020 119.300 -0.219 0.000 2.780 40 C HA 0.694 5.154 4.460 -0.001 0.000 0.287 40 C C 2.622 177.279 174.990 -0.556 0.000 1.288 40 C CA -0.588 58.168 59.018 -0.436 0.000 1.713 40 C CB -1.706 25.483 27.740 -0.919 0.000 1.955 40 C HN 0.711 nan 8.230 nan 0.000 0.613 41 A N 1.035 123.699 122.820 -0.260 0.000 1.882 41 A HA -0.318 4.001 4.320 -0.001 0.000 0.220 41 A C 2.203 179.737 177.584 -0.082 0.000 1.253 41 A CA 2.035 53.987 52.037 -0.143 0.000 0.664 41 A CB -0.625 18.212 19.000 -0.272 0.000 0.838 41 A HN 0.551 nan 8.150 nan 0.000 0.460 42 Q N -1.421 118.279 119.800 -0.166 0.000 2.112 42 Q HA -0.224 4.116 4.340 -0.001 0.000 0.206 42 Q C 1.982 177.758 176.000 -0.373 0.000 0.987 42 Q CA 2.163 57.717 55.803 -0.414 0.000 0.858 42 Q CB -0.506 27.867 28.738 -0.608 0.000 0.905 42 Q HN 0.880 nan 8.270 nan 0.000 0.420 43 Y N -0.932 119.190 120.300 -0.297 0.000 2.181 43 Y HA -0.198 4.352 4.550 -0.001 0.000 0.288 43 Y C 2.121 177.965 175.900 -0.094 0.000 1.146 43 Y CA 0.944 58.910 58.100 -0.224 0.000 1.164 43 Y CB -0.555 37.724 38.460 -0.301 0.000 0.982 43 Y HN 0.066 nan 8.280 nan 0.000 0.515 44 F N -1.088 118.805 119.950 -0.094 0.000 2.171 44 F HA -0.163 4.363 4.527 -0.001 0.000 0.300 44 F C 2.348 178.132 175.800 -0.027 0.000 1.090 44 F CA 0.359 58.137 58.000 -0.370 0.000 1.293 44 F CB -1.437 37.201 39.000 -0.604 0.000 1.013 44 F HN -0.145 nan 8.300 nan 0.000 0.486 45 V N 0.167 120.164 119.914 0.138 0.000 2.358 45 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 45 V C 2.033 178.167 176.094 0.067 0.000 1.047 45 V CA 1.976 64.264 62.300 -0.021 0.000 1.035 45 V CB -0.509 31.093 31.823 -0.368 0.000 0.658 45 V HN 0.217 nan 8.190 nan 0.000 0.452 46 D N 0.422 120.824 120.400 0.005 0.000 2.144 46 D HA -0.084 4.555 4.640 -0.001 0.000 0.200 46 D C 2.215 178.579 176.300 0.106 0.000 0.978 46 D CA 1.504 55.513 54.000 0.015 0.000 0.833 46 D CB -0.156 40.608 40.800 -0.060 0.000 0.961 46 D HN 0.454 nan 8.370 nan 0.000 0.470 47 A N 0.981 123.914 122.820 0.187 0.000 1.898 47 A HA -0.102 4.218 4.320 -0.001 0.000 0.216 47 A C 2.355 180.088 177.584 0.248 0.000 1.181 47 A CA 0.757 52.944 52.037 0.251 0.000 0.620 47 A CB -0.635 18.608 19.000 0.405 0.000 0.819 47 A HN 0.144 nan 8.150 nan 0.000 0.442 48 I N -0.445 120.314 120.570 0.315 0.000 2.315 48 I HA -0.213 3.956 4.170 -0.001 0.000 0.248 48 I C 2.437 178.643 176.117 0.149 0.000 1.117 48 I CA 1.323 62.783 61.300 0.267 0.000 1.404 48 I CB -0.344 37.891 38.000 0.392 0.000 1.071 48 I HN 0.438 nan 8.210 nan 0.000 0.419 49 E N -0.074 120.228 120.200 0.170 0.000 2.107 49 E HA -0.187 4.163 4.350 -0.001 0.000 0.191 49 E C 2.241 178.866 176.600 0.042 0.000 0.982 49 E CA 1.269 57.720 56.400 0.084 0.000 0.809 49 E CB -0.086 29.675 29.700 0.102 0.000 0.756 49 E HN 0.290 nan 8.360 nan 0.000 0.459 50 S N 0.786 116.524 115.700 0.062 0.000 2.383 50 S HA -0.160 4.309 4.470 -0.001 0.000 0.227 50 S C 2.019 176.644 174.600 0.041 0.000 1.026 50 S CA 1.228 59.456 58.200 0.046 0.000 0.981 50 S CB 0.002 63.237 63.200 0.057 0.000 0.818 50 S HN 0.045 nan 8.310 nan 0.000 0.472 51 R N 1.385 121.919 120.500 0.057 0.000 2.073 51 R HA 0.094 4.434 4.340 -0.001 0.000 0.234 51 R C 2.027 178.336 176.300 0.016 0.000 1.134 51 R CA 1.925 58.052 56.100 0.045 0.000 0.952 51 R CB -0.932 29.405 30.300 0.061 0.000 0.850 51 R HN 0.543 nan 8.270 nan 0.000 0.433 52 I N 0.494 121.057 120.570 -0.011 0.000 2.361 52 I HA -0.206 3.963 4.170 -0.001 0.000 0.251 52 I C 2.409 178.515 176.117 -0.018 0.000 1.133 52 I CA 1.738 63.013 61.300 -0.042 0.000 1.413 52 I CB -0.386 37.526 38.000 -0.145 0.000 1.073 52 I HN 0.455 nan 8.210 nan 0.000 0.424 53 E N 1.330 121.524 120.200 -0.010 0.000 2.158 53 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 53 E C 1.843 178.442 176.600 -0.001 0.000 0.982 53 E CA 0.923 57.319 56.400 -0.006 0.000 0.823 53 E CB 0.276 29.974 29.700 -0.004 0.000 0.766 53 E HN 0.432 nan 8.360 nan 0.000 0.468 54 K N 0.053 120.456 120.400 0.006 0.000 2.399 54 K HA 0.127 4.447 4.320 -0.001 0.000 0.196 54 K C 1.052 177.659 176.600 0.011 0.000 1.103 54 K CA 0.311 56.603 56.287 0.009 0.000 0.986 54 K CB 0.515 33.024 32.500 0.015 0.000 0.952 54 K HN 0.232 nan 8.250 nan 0.000 0.541 55 C N 0.831 120.139 119.300 0.014 0.000 2.767 55 C HA 0.274 4.734 4.460 -0.001 0.000 0.353 55 C C 1.090 176.087 174.990 0.010 0.000 1.376 55 C CA -1.229 57.800 59.018 0.019 0.000 2.284 55 C CB -0.133 27.623 27.740 0.027 0.000 2.535 55 C HN 0.198 nan 8.230 nan 0.000 0.745 56 M N 1.971 121.581 119.600 0.016 0.000 2.250 56 M HA 0.142 4.621 4.480 -0.001 0.000 0.325 56 M C -1.012 175.283 176.300 -0.008 0.000 1.084 56 M CA -1.673 53.631 55.300 0.008 0.000 1.161 56 M CB -0.327 32.285 32.600 0.020 0.000 1.481 56 M HN 0.519 nan 8.290 nan 0.000 0.449 57 P HA -0.129 nan 4.420 nan 0.000 0.216 57 P C 0.668 177.923 177.300 -0.075 0.000 1.150 57 P CA 1.559 64.630 63.100 -0.048 0.000 0.837 57 P CB 0.106 31.778 31.700 -0.046 0.000 0.786 58 K N -0.340 120.031 120.400 -0.048 0.000 2.574 58 K HA -0.106 4.214 4.320 -0.001 0.000 0.193 58 K C 1.392 177.942 176.600 -0.082 0.000 1.035 58 K CA 0.839 57.093 56.287 -0.055 0.000 0.982 58 K CB -0.157 32.348 32.500 0.009 0.000 0.795 58 K HN 0.443 nan 8.250 nan 0.000 0.491 59 Q N -1.198 118.561 119.800 -0.068 0.000 2.086 59 Q HA 0.179 4.519 4.340 -0.001 0.000 0.220 59 Q C 0.652 176.578 176.000 -0.123 0.000 0.792 59 Q CA -0.252 55.521 55.803 -0.049 0.000 1.062 59 Q CB 0.465 29.331 28.738 0.214 0.000 1.198 59 Q HN 0.013 nan 8.270 nan 0.000 0.466 60 K N 0.599 120.906 120.400 -0.155 0.000 2.155 60 K HA -0.064 4.255 4.320 -0.001 0.000 0.203 60 K C 1.812 178.338 176.600 -0.123 0.000 1.052 60 K CA 0.895 57.129 56.287 -0.088 0.000 0.948 60 K CB 0.078 32.548 32.500 -0.050 0.000 0.728 60 K HN 0.138 nan 8.250 nan 0.000 0.448 61 L N 0.498 121.500 121.223 -0.369 0.000 2.042 61 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 61 L C 1.820 178.353 176.870 -0.561 0.000 1.076 61 L CA 1.750 56.274 54.840 -0.526 0.000 0.749 61 L CB -0.426 41.153 42.059 -0.799 0.000 0.893 61 L HN 0.109 nan 8.230 nan 0.000 0.432 62 Y N -0.286 119.881 120.300 -0.221 0.000 2.352 62 Y HA 0.025 4.575 4.550 -0.001 0.000 0.292 62 Y C 2.549 178.443 175.900 -0.010 0.000 1.136 62 Y CA 0.599 58.625 58.100 -0.123 0.000 1.227 62 Y CB -1.430 37.003 38.460 -0.045 0.000 0.991 62 Y HN 0.289 nan 8.280 nan 0.000 0.545 63 A N -0.894 121.980 122.820 0.089 0.000 2.014 63 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 63 A C 1.871 179.471 177.584 0.027 0.000 1.163 63 A CA 0.872 52.938 52.037 0.048 0.000 0.652 63 A CB -1.026 17.972 19.000 -0.003 0.000 0.808 63 A HN 0.378 nan 8.150 nan 0.000 0.449 64 F N -1.512 118.421 119.950 -0.027 0.000 2.367 64 F HA 0.003 4.530 4.527 -0.001 0.000 0.298 64 F C 1.890 177.790 175.800 0.167 0.000 1.094 64 F CA 0.696 58.707 58.000 0.018 0.000 1.409 64 F CB -0.143 38.830 39.000 -0.046 0.000 1.064 64 F HN 0.299 nan 8.300 nan 0.000 0.528 65 Y N -0.549 119.913 120.300 0.269 0.000 2.314 65 Y HA -0.011 4.539 4.550 -0.000 0.000 0.293 65 Y C 2.435 178.417 175.900 0.136 0.000 1.129 65 Y CA 0.409 58.631 58.100 0.204 0.000 1.201 65 Y CB -1.349 37.216 38.460 0.175 0.000 0.999 65 Y HN 0.028 nan 8.280 nan 0.000 0.541 66 A N -0.019 122.953 122.820 0.253 0.000 1.873 66 A HA -0.151 4.169 4.320 -0.001 0.000 0.215 66 A C 2.363 180.003 177.584 0.094 0.000 1.186 66 A CA 1.394 53.507 52.037 0.127 0.000 0.616 66 A CB -1.106 17.940 19.000 0.076 0.000 0.823 66 A HN 0.469 nan 8.150 nan 0.000 0.442 67 L N -0.410 120.829 121.223 0.027 0.000 2.042 67 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 67 L C 2.187 179.069 176.870 0.020 0.000 1.076 67 L CA 2.590 57.310 54.840 -0.200 0.000 0.749 67 L CB -0.375 41.372 42.059 -0.520 0.000 0.893 67 L HN 0.515 nan 8.230 nan 0.000 0.432 68 D N -1.165 119.391 120.400 0.260 0.000 2.097 68 D HA -0.240 4.400 4.640 -0.001 0.000 0.195 68 D C 2.318 178.756 176.300 0.229 0.000 0.989 68 D CA 1.470 55.703 54.000 0.388 0.000 0.827 68 D CB 0.041 41.154 40.800 0.523 0.000 0.966 68 D HN 0.329 nan 8.370 nan 0.000 0.456 69 S N -0.985 114.811 115.700 0.160 0.000 2.368 69 S HA -0.120 4.350 4.470 -0.001 0.000 0.225 69 S C 2.088 176.719 174.600 0.052 0.000 1.030 69 S CA 1.017 59.267 58.200 0.084 0.000 0.999 69 S CB -0.426 62.804 63.200 0.051 0.000 0.844 69 S HN 0.328 nan 8.310 nan 0.000 0.459 70 I N 0.785 121.377 120.570 0.038 0.000 2.252 70 I HA -0.192 3.978 4.170 -0.001 0.000 0.245 70 I C 2.374 178.501 176.117 0.016 0.000 1.102 70 I CA 0.913 62.194 61.300 -0.032 0.000 1.385 70 I CB -0.442 37.497 38.000 -0.103 0.000 1.064 70 I HN 0.418 nan 8.210 nan 0.000 0.414 71 C N 0.512 119.866 119.300 0.089 0.000 2.446 71 C HA -0.079 4.380 4.460 -0.001 0.000 0.279 71 C C 2.657 177.646 174.990 -0.002 0.000 1.366 71 C CA 0.664 59.725 59.018 0.073 0.000 1.763 71 C CB -0.916 26.853 27.740 0.048 0.000 1.929 71 C HN 0.417 nan 8.230 nan 0.000 0.509 72 K N 0.471 120.892 120.400 0.036 0.000 2.166 72 K HA 0.041 4.361 4.320 -0.001 0.000 0.201 72 K C 1.548 178.162 176.600 0.023 0.000 1.052 72 K CA 0.684 56.988 56.287 0.029 0.000 0.969 72 K CB -0.033 32.510 32.500 0.071 0.000 0.761 72 K HN 0.444 nan 8.250 nan 0.000 0.459 73 N N 0.009 118.725 118.700 0.026 0.000 2.405 73 N HA -0.024 4.716 4.740 -0.001 0.000 0.175 73 N C 1.463 176.989 175.510 0.027 0.000 1.051 73 N CA 0.730 53.792 53.050 0.021 0.000 0.899 73 N CB 0.798 39.294 38.487 0.015 0.000 1.000 73 N HN -0.047 nan 8.380 nan 0.000 0.451 74 V N -0.663 119.273 119.914 0.037 0.000 2.911 74 V HA 0.338 4.458 4.120 -0.001 0.000 0.237 74 V C 1.418 177.575 176.094 0.104 0.000 1.156 74 V CA 0.837 63.183 62.300 0.077 0.000 1.180 74 V CB -0.104 31.768 31.823 0.081 0.000 0.932 74 V HN 0.390 nan 8.190 nan 0.000 0.483 75 G N 0.550 109.413 108.800 0.106 0.000 2.496 75 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.243 75 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.243 75 G C 0.241 175.210 174.900 0.115 0.000 1.176 75 G CA 0.106 45.246 45.100 0.068 0.000 0.940 75 G HN 0.749 nan 8.290 nan 0.000 0.573 76 S N 2.112 117.820 115.700 0.013 0.000 2.563 76 S HA 0.429 4.898 4.470 -0.001 0.000 0.284 76 S C -0.112 174.416 174.600 -0.121 0.000 1.331 76 S CA 0.308 58.461 58.200 -0.078 0.000 1.047 76 S CB 1.036 64.177 63.200 -0.098 0.000 0.859 76 S HN 0.649 nan 8.310 nan 0.000 0.514 77 P HA 0.051 nan 4.420 nan 0.000 0.245 77 P C 0.531 177.416 177.300 -0.691 0.000 1.206 77 P CA 0.412 63.132 63.100 -0.633 0.000 0.781 77 P CB -0.048 31.079 31.700 -0.954 0.000 0.994 78 Y N 2.064 122.208 120.300 -0.259 0.000 2.102 78 Y HA -0.247 4.302 4.550 -0.001 0.000 0.280 78 Y C 2.835 178.833 175.900 0.163 0.000 1.178 78 Y CA 2.483 60.559 58.100 -0.041 0.000 1.146 78 Y CB -2.084 36.492 38.460 0.193 0.000 0.968 78 Y HN 0.097 nan 8.280 nan 0.000 0.504 79 T N -1.819 112.873 114.554 0.231 0.000 2.803 79 T HA -0.193 4.156 4.350 -0.001 0.000 0.269 79 T C 1.827 176.663 174.700 0.227 0.000 1.052 79 T CA 1.673 63.874 62.100 0.168 0.000 1.136 79 T CB -0.773 68.016 68.868 -0.132 0.000 0.864 79 T HN 0.361 nan 8.240 nan 0.000 0.467 80 I N -0.559 120.042 120.570 0.051 0.000 2.235 80 I HA -0.046 4.124 4.170 -0.001 0.000 0.241 80 I C 2.511 178.737 176.117 0.182 0.000 1.085 80 I CA 1.071 62.405 61.300 0.057 0.000 1.378 80 I CB -0.431 37.516 38.000 -0.088 0.000 1.076 80 I HN 0.084 nan 8.210 nan 0.000 0.415 81 Y N 0.569 120.850 120.300 -0.031 0.000 2.128 81 Y HA -0.212 4.338 4.550 -0.001 0.000 0.284 81 Y C 2.437 178.300 175.900 -0.061 0.000 1.154 81 Y CA 0.955 58.976 58.100 -0.131 0.000 1.149 81 Y CB -1.327 36.936 38.460 -0.328 0.000 0.976 81 Y HN 0.064 nan 8.280 nan 0.000 0.505 82 F N -0.375 119.744 119.950 0.281 0.000 2.365 82 F HA -0.136 4.391 4.527 -0.001 0.000 0.300 82 F C 2.466 178.292 175.800 0.043 0.000 1.090 82 F CA 1.115 59.208 58.000 0.154 0.000 1.408 82 F CB -0.876 38.239 39.000 0.192 0.000 1.060 82 F HN -0.122 nan 8.300 nan 0.000 0.534 83 S N -0.402 115.476 115.700 0.295 0.000 2.447 83 S HA -0.140 4.330 4.470 -0.001 0.000 0.233 83 S C 2.045 176.714 174.600 0.116 0.000 1.006 83 S CA 0.751 59.052 58.200 0.168 0.000 0.957 83 S CB -0.195 63.148 63.200 0.237 0.000 0.773 83 S HN 0.372 nan 8.310 nan 0.000 0.507 84 R N 1.204 121.776 120.500 0.120 0.000 2.092 84 R HA 0.095 4.435 4.340 -0.001 0.000 0.231 84 R C 1.304 177.653 176.300 0.082 0.000 1.119 84 R CA 1.291 57.441 56.100 0.083 0.000 0.970 84 R CB -0.165 30.166 30.300 0.052 0.000 0.864 84 R HN 0.424 nan 8.270 nan 0.000 0.440 85 N N -0.350 118.406 118.700 0.092 0.000 2.171 85 N HA 0.044 4.784 4.740 -0.001 0.000 0.212 85 N C 0.907 176.477 175.510 0.100 0.000 1.184 85 N CA -0.292 52.810 53.050 0.087 0.000 0.888 85 N CB 0.482 39.007 38.487 0.063 0.000 1.038 85 N HN -0.034 nan 8.380 nan 0.000 0.517 86 L N 0.915 122.195 121.223 0.095 0.000 1.997 86 L HA -0.209 4.131 4.340 -0.001 0.000 0.216 86 L C 1.912 178.888 176.870 0.176 0.000 1.074 86 L CA 1.796 56.679 54.840 0.071 0.000 0.763 86 L CB -0.668 41.312 42.059 -0.131 0.000 0.890 86 L HN 0.158 nan 8.230 nan 0.000 0.434 87 F N 0.504 120.466 119.950 0.020 0.000 2.065 87 F HA -0.300 4.227 4.527 -0.000 0.000 0.298 87 F C 2.238 178.041 175.800 0.005 0.000 1.112 87 F CA 2.312 60.310 58.000 -0.003 0.000 1.212 87 F CB -0.786 38.194 39.000 -0.034 0.000 0.975 87 F HN 0.257 nan 8.300 nan 0.000 0.476 88 N N -0.026 118.563 118.700 -0.184 0.000 2.084 88 N HA -0.167 4.573 4.740 -0.001 0.000 0.190 88 N C 1.668 177.070 175.510 -0.180 0.000 1.030 88 N CA 1.706 54.580 53.050 -0.293 0.000 0.849 88 N CB -0.381 38.051 38.487 -0.092 0.000 1.012 88 N HN 0.219 nan 8.380 nan 0.000 0.423 89 L N -0.789 120.426 121.223 -0.013 0.000 2.093 89 L HA -0.099 4.241 4.340 -0.001 0.000 0.208 89 L C 1.916 178.916 176.870 0.216 0.000 1.085 89 L CA 1.267 56.152 54.840 0.074 0.000 0.755 89 L CB -0.837 41.257 42.059 0.059 0.000 0.904 89 L HN 0.260 nan 8.230 nan 0.000 0.435 90 Y N 0.617 121.003 120.300 0.143 0.000 2.145 90 Y HA -0.304 4.246 4.550 -0.000 0.000 0.286 90 Y C 2.740 178.555 175.900 -0.142 0.000 1.145 90 Y CA 2.074 60.229 58.100 0.091 0.000 1.148 90 Y CB -0.082 38.421 38.460 0.071 0.000 0.981 90 Y HN 0.088 nan 8.280 nan 0.000 0.507 91 K N 0.204 120.450 120.400 -0.255 0.000 2.026 91 K HA -0.265 4.055 4.320 -0.001 0.000 0.208 91 K C 2.460 178.859 176.600 -0.335 0.000 1.048 91 K CA 1.739 57.622 56.287 -0.674 0.000 0.929 91 K CB -0.299 31.469 32.500 -1.220 0.000 0.713 91 K HN 0.302 nan 8.250 nan 0.000 0.439 92 R N 0.023 120.384 120.500 -0.231 0.000 2.081 92 R HA -0.101 4.239 4.340 -0.001 0.000 0.235 92 R C 1.893 178.161 176.300 -0.053 0.000 1.131 92 R CA 2.126 58.157 56.100 -0.116 0.000 0.960 92 R CB -0.394 29.854 30.300 -0.087 0.000 0.856 92 R HN 0.165 nan 8.270 nan 0.000 0.436 93 T N -0.032 114.502 114.554 -0.034 0.000 2.701 93 T HA -0.176 4.173 4.350 -0.001 0.000 0.263 93 T C 1.307 175.955 174.700 -0.085 0.000 1.040 93 T CA 1.494 63.572 62.100 -0.037 0.000 1.147 93 T CB -0.523 68.363 68.868 0.030 0.000 0.865 93 T HN 0.341 nan 8.240 nan 0.000 0.426 94 Y N 1.787 121.939 120.300 -0.247 0.000 2.114 94 Y HA -0.115 4.435 4.550 -0.000 0.000 0.282 94 Y C 1.885 177.752 175.900 -0.054 0.000 1.165 94 Y CA 1.280 59.270 58.100 -0.184 0.000 1.148 94 Y CB -0.496 37.905 38.460 -0.099 0.000 0.972 94 Y HN 0.139 nan 8.280 nan 0.000 0.504 95 L N -0.097 121.247 121.223 0.201 0.000 2.622 95 L HA -0.111 4.229 4.340 -0.001 0.000 0.233 95 L C 1.035 177.916 176.870 0.019 0.000 1.156 95 L CA 0.567 55.493 54.840 0.144 0.000 0.866 95 L CB -0.244 41.890 42.059 0.125 0.000 0.980 95 L HN 0.325 nan 8.230 nan 0.000 0.448 96 L N -0.774 120.427 121.223 -0.037 0.000 3.016 96 L HA 0.213 4.552 4.340 -0.001 0.000 0.267 96 L C 0.074 176.885 176.870 -0.097 0.000 1.182 96 L CA -0.264 54.542 54.840 -0.056 0.000 0.997 96 L CB 0.935 42.967 42.059 -0.045 0.000 1.354 96 L HN 0.011 nan 8.230 nan 0.000 0.569 97 V N -4.061 115.761 119.914 -0.154 0.000 3.113 97 V HA 0.567 4.686 4.120 -0.001 0.000 0.316 97 V C -0.598 175.374 176.094 -0.203 0.000 1.125 97 V CA -1.088 61.101 62.300 -0.186 0.000 1.026 97 V CB 1.742 33.420 31.823 -0.242 0.000 1.080 97 V HN 0.251 nan 8.190 nan 0.000 0.444 98 D N 0.904 121.201 120.400 -0.172 0.000 2.363 98 D HA 0.110 4.750 4.640 -0.001 0.000 0.240 98 D C 0.712 176.894 176.300 -0.197 0.000 1.236 98 D CA -0.210 53.699 54.000 -0.151 0.000 0.927 98 D CB 0.208 40.944 40.800 -0.107 0.000 1.150 98 D HN 0.448 nan 8.370 nan 0.000 0.458 99 N N -0.392 118.215 118.700 -0.154 0.000 2.309 99 N HA -0.101 4.638 4.740 -0.001 0.000 0.182 99 N C 1.469 176.898 175.510 -0.135 0.000 1.018 99 N CA 0.933 53.888 53.050 -0.158 0.000 0.876 99 N CB -0.270 38.159 38.487 -0.097 0.000 0.972 99 N HN 0.510 nan 8.380 nan 0.000 0.434 100 T N 0.334 114.824 114.554 -0.106 0.000 2.812 100 T HA -0.052 4.298 4.350 -0.001 0.000 0.264 100 T C 1.926 176.563 174.700 -0.104 0.000 1.042 100 T CA 1.243 63.295 62.100 -0.079 0.000 1.140 100 T CB -0.311 68.526 68.868 -0.051 0.000 0.870 100 T HN 0.255 nan 8.240 nan 0.000 0.445 101 T N 1.861 116.326 114.554 -0.149 0.000 2.788 101 T HA -0.044 4.305 4.350 -0.001 0.000 0.268 101 T C 2.146 176.701 174.700 -0.243 0.000 1.044 101 T CA 0.912 62.896 62.100 -0.193 0.000 1.139 101 T CB -0.129 68.595 68.868 -0.239 0.000 0.867 101 T HN 0.339 nan 8.240 nan 0.000 0.454 102 R N 0.545 120.857 120.500 -0.314 0.000 2.083 102 R HA -0.072 4.267 4.340 -0.001 0.000 0.237 102 R C 2.768 178.992 176.300 -0.126 0.000 1.137 102 R CA 1.664 57.521 56.100 -0.406 0.000 0.951 102 R CB -0.716 29.200 30.300 -0.639 0.000 0.851 102 R HN 0.262 nan 8.270 nan 0.000 0.434 103 T N 0.902 115.406 114.554 -0.085 0.000 2.759 103 T HA -0.182 4.168 4.350 -0.001 0.000 0.269 103 T C 1.664 176.358 174.700 -0.010 0.000 1.042 103 T CA 1.628 63.718 62.100 -0.016 0.000 1.140 103 T CB -0.108 68.749 68.868 -0.019 0.000 0.864 103 T HN 0.111 nan 8.240 nan 0.000 0.455 104 K N 1.186 121.560 120.400 -0.044 0.000 2.057 104 K HA 0.101 4.421 4.320 -0.001 0.000 0.206 104 K C 1.980 178.550 176.600 -0.051 0.000 1.050 104 K CA 1.184 57.455 56.287 -0.028 0.000 0.935 104 K CB -0.610 31.870 32.500 -0.033 0.000 0.715 104 K HN 0.309 nan 8.250 nan 0.000 0.439 105 L N 0.225 121.385 121.223 -0.105 0.000 2.201 105 L HA -0.065 4.274 4.340 -0.001 0.000 0.212 105 L C 2.198 179.102 176.870 0.057 0.000 1.105 105 L CA 0.821 55.579 54.840 -0.137 0.000 0.775 105 L CB -0.278 41.603 42.059 -0.297 0.000 0.913 105 L HN 0.181 nan 8.230 nan 0.000 0.440 106 I N -0.336 120.303 120.570 0.114 0.000 2.286 106 I HA -0.213 3.957 4.170 -0.001 0.000 0.245 106 I C 2.072 178.253 176.117 0.107 0.000 1.104 106 I CA 0.843 62.248 61.300 0.175 0.000 1.397 106 I CB -0.279 37.816 38.000 0.158 0.000 1.072 106 I HN 0.309 nan 8.210 nan 0.000 0.417 107 N N 0.668 119.385 118.700 0.030 0.000 2.331 107 N HA -0.073 4.666 4.740 -0.001 0.000 0.180 107 N C 1.878 177.335 175.510 -0.089 0.000 1.019 107 N CA 1.209 54.253 53.050 -0.010 0.000 0.881 107 N CB -0.103 38.382 38.487 -0.004 0.000 0.972 107 N HN 0.359 nan 8.380 nan 0.000 0.435 108 M N -0.581 118.924 119.600 -0.157 0.000 2.132 108 M HA -0.110 4.370 4.480 -0.001 0.000 0.263 108 M C 1.863 177.691 176.300 -0.787 0.000 1.065 108 M CA 1.134 56.201 55.300 -0.387 0.000 1.122 108 M CB -0.296 32.074 32.600 -0.383 0.000 1.365 108 M HN 0.016 nan 8.290 nan 0.000 0.411 109 F N 1.512 121.037 119.950 -0.708 0.000 2.134 109 F HA -0.161 4.365 4.527 -0.000 0.000 0.299 109 F C 2.066 177.765 175.800 -0.170 0.000 1.097 109 F CA 1.633 59.309 58.000 -0.540 0.000 1.264 109 F CB -0.231 38.619 39.000 -0.250 0.000 1.001 109 F HN -0.061 nan 8.300 nan 0.000 0.479 110 K N 0.225 120.490 120.400 -0.225 0.000 2.097 110 K HA -0.128 4.192 4.320 -0.001 0.000 0.206 110 K C 2.085 178.585 176.600 -0.166 0.000 1.049 110 K CA 1.598 57.751 56.287 -0.223 0.000 0.933 110 K CB -0.362 32.094 32.500 -0.072 0.000 0.717 110 K HN 0.358 nan 8.250 nan 0.000 0.442 111 L N -0.582 120.560 121.223 -0.135 0.000 2.217 111 L HA -0.115 4.224 4.340 -0.001 0.000 0.211 111 L C 1.923 178.865 176.870 0.120 0.000 1.107 111 L CA 0.504 55.329 54.840 -0.024 0.000 0.783 111 L CB -0.277 41.773 42.059 -0.014 0.000 0.919 111 L HN 0.325 nan 8.230 nan 0.000 0.442 112 W N -0.021 121.272 121.300 -0.012 0.000 2.467 112 W HA -0.013 4.647 4.660 -0.001 0.000 0.275 112 W C 2.134 178.608 176.519 -0.074 0.000 1.239 112 W CA 0.431 57.799 57.345 0.037 0.000 1.266 112 W CB -0.618 28.973 29.460 0.217 0.000 1.112 112 W HN 0.133 nan 8.180 nan 0.000 0.576 113 L N -0.151 121.067 121.223 -0.008 0.000 2.270 113 L HA 0.025 4.365 4.340 -0.001 0.000 0.210 113 L C 1.081 177.931 176.870 -0.033 0.000 1.104 113 L CA 0.919 55.706 54.840 -0.087 0.000 0.804 113 L CB -0.367 41.540 42.059 -0.253 0.000 0.937 113 L HN -0.150 nan 8.230 nan 0.000 0.450 114 N N -0.002 118.688 118.700 -0.018 0.000 2.733 114 N HA 0.218 4.958 4.740 -0.001 0.000 0.271 114 N C -2.676 172.842 175.510 0.014 0.000 1.720 114 N CA -1.496 51.550 53.050 -0.006 0.000 0.803 114 N CB 1.011 39.487 38.487 -0.020 0.000 1.208 114 N HN -0.144 nan 8.380 nan 0.000 0.498 115 P HA 0.091 nan 4.420 nan 0.000 0.263 115 P C -0.149 177.162 177.300 0.019 0.000 1.195 115 P CA 0.211 63.333 63.100 0.036 0.000 0.762 115 P CB 0.222 31.938 31.700 0.026 0.000 0.799 116 N N 2.730 121.442 118.700 0.021 0.000 2.701 116 N HA -0.265 4.474 4.740 -0.001 0.000 0.257 116 N C -0.085 175.429 175.510 0.007 0.000 0.969 116 N CA 1.311 54.368 53.050 0.012 0.000 0.786 116 N CB -1.290 37.203 38.487 0.010 0.000 0.917 116 N HN 0.672 nan 8.380 nan 0.000 0.541 117 D N -1.291 119.112 120.400 0.005 0.000 3.082 117 D HA -0.191 4.449 4.640 -0.001 0.000 0.234 117 D C 0.592 176.892 176.300 0.001 0.000 1.159 117 D CA 1.590 55.591 54.000 0.002 0.000 0.875 117 D CB -0.830 39.970 40.800 0.001 0.000 0.946 117 D HN 0.657 nan 8.370 nan 0.000 0.411 118 T N -1.574 112.981 114.554 0.001 0.000 3.009 118 T HA 0.412 4.761 4.350 -0.001 0.000 0.267 118 T C 1.662 176.361 174.700 -0.002 0.000 0.942 118 T CA 0.822 62.921 62.100 -0.000 0.000 0.883 118 T CB 0.625 69.492 68.868 -0.001 0.000 1.192 118 T HN 0.987 nan 8.240 nan 0.000 0.524 119 G N 1.989 110.788 108.800 -0.003 0.000 2.166 119 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.260 119 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.260 119 G C -0.087 174.812 174.900 -0.003 0.000 0.986 119 G CA 0.616 45.714 45.100 -0.004 0.000 0.683 119 G HN 0.680 nan 8.290 nan 0.000 0.527 120 L N 1.591 122.813 121.223 -0.001 0.000 2.319 120 L HA 0.408 4.748 4.340 -0.001 0.000 0.281 120 L C -1.791 175.080 176.870 0.001 0.000 1.005 120 L CA -2.342 52.498 54.840 -0.001 0.000 0.828 120 L CB 1.952 44.008 42.059 -0.004 0.000 1.227 120 L HN -0.092 nan 8.230 nan 0.000 0.415 121 P HA -0.059 nan 4.420 nan 0.000 0.265 121 P C 0.572 177.865 177.300 -0.011 0.000 1.187 121 P CA -0.005 63.111 63.100 0.026 0.000 0.766 121 P CB 1.734 33.464 31.700 0.050 0.000 0.820 122 L N 2.127 123.328 121.223 -0.036 0.000 2.131 122 L HA 0.083 4.422 4.340 -0.001 0.000 0.206 122 L C 0.671 177.270 176.870 -0.452 0.000 1.087 122 L CA 1.064 55.748 54.840 -0.259 0.000 0.767 122 L CB 0.006 41.857 42.059 -0.347 0.000 0.917 122 L HN 0.202 nan 8.230 nan 0.000 0.441 123 F N -0.523 119.401 119.950 -0.044 0.000 2.572 123 F HA 0.277 4.803 4.527 -0.000 0.000 0.342 123 F C 0.536 176.340 175.800 0.006 0.000 1.064 123 F CA -0.894 57.080 58.000 -0.044 0.000 1.008 123 F CB 0.472 39.407 39.000 -0.108 0.000 1.303 123 F HN -0.233 nan 8.300 nan 0.000 0.492 124 E N 0.797 121.141 120.200 0.240 0.000 2.480 124 E HA -0.020 4.329 4.350 -0.001 0.000 0.258 124 E C 1.152 177.830 176.600 0.131 0.000 0.984 124 E CA 0.361 56.844 56.400 0.139 0.000 0.930 124 E CB 0.990 30.759 29.700 0.114 0.000 0.936 124 E HN 0.866 nan 8.360 nan 0.000 0.466 125 G N 3.497 112.353 108.800 0.093 0.000 2.505 125 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.220 125 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.220 125 G C 1.471 176.417 174.900 0.077 0.000 1.145 125 G CA 1.037 46.187 45.100 0.083 0.000 0.761 125 G HN 0.582 nan 8.290 nan 0.000 0.571 126 S N 0.521 116.254 115.700 0.055 0.000 2.402 126 S HA 0.129 4.598 4.470 -0.001 0.000 0.229 126 S C 2.654 177.262 174.600 0.013 0.000 1.021 126 S CA 1.492 59.707 58.200 0.025 0.000 0.974 126 S CB -0.361 62.845 63.200 0.010 0.000 0.800 126 S HN 0.585 nan 8.310 nan 0.000 0.484 127 A N 1.097 123.947 122.820 0.050 0.000 1.968 127 A HA 0.206 4.526 4.320 -0.001 0.000 0.217 127 A C 2.094 179.734 177.584 0.093 0.000 1.169 127 A CA 0.891 52.956 52.037 0.047 0.000 0.638 127 A CB -0.552 18.496 19.000 0.080 0.000 0.812 127 A HN 0.568 nan 8.150 nan 0.000 0.446 128 L N -0.816 120.515 121.223 0.180 0.000 2.217 128 L HA -0.105 4.235 4.340 -0.001 0.000 0.211 128 L C 2.519 179.562 176.870 0.288 0.000 1.107 128 L CA 1.316 56.367 54.840 0.352 0.000 0.783 128 L CB -0.332 41.939 42.059 0.353 0.000 0.919 128 L HN 0.572 nan 8.230 nan 0.000 0.442 129 E N 0.787 121.065 120.200 0.130 0.000 2.072 129 E HA -0.204 4.146 4.350 -0.001 0.000 0.190 129 E C 2.037 178.627 176.600 -0.017 0.000 0.982 129 E CA 0.940 57.383 56.400 0.071 0.000 0.803 129 E CB 0.232 29.947 29.700 0.024 0.000 0.755 129 E HN 0.404 nan 8.360 nan 0.000 0.453 130 K N 0.333 120.653 120.400 -0.134 0.000 2.057 130 K HA -0.107 4.213 4.320 -0.001 0.000 0.207 130 K C 2.226 178.715 176.600 -0.185 0.000 1.049 130 K CA 1.280 57.349 56.287 -0.364 0.000 0.931 130 K CB -0.106 31.864 32.500 -0.883 0.000 0.714 130 K HN 0.204 nan 8.250 nan 0.000 0.440 131 I N 1.118 121.658 120.570 -0.050 0.000 2.163 131 I HA -0.289 3.880 4.170 -0.001 0.000 0.243 131 I C 2.573 178.574 176.117 -0.193 0.000 1.085 131 I CA 1.341 62.598 61.300 -0.072 0.000 1.347 131 I CB -0.225 37.457 38.000 -0.530 0.000 1.044 131 I HN 0.281 nan 8.210 nan 0.000 0.408 132 E N 0.676 120.779 120.200 -0.163 0.000 2.153 132 E HA -0.268 4.082 4.350 -0.001 0.000 0.194 132 E C 2.172 178.756 176.600 -0.027 0.000 0.988 132 E CA 1.153 57.518 56.400 -0.059 0.000 0.811 132 E CB 0.081 29.885 29.700 0.173 0.000 0.746 132 E HN 0.528 nan 8.360 nan 0.000 0.466 133 Q N -0.577 119.223 119.800 0.001 0.000 2.083 133 Q HA -0.144 4.195 4.340 -0.001 0.000 0.198 133 Q C 2.005 178.030 176.000 0.041 0.000 0.969 133 Q CA 1.329 57.139 55.803 0.011 0.000 0.838 133 Q CB -0.208 28.528 28.738 -0.003 0.000 0.900 133 Q HN 0.345 nan 8.270 nan 0.000 0.436 134 F N 1.407 121.343 119.950 -0.022 0.000 2.102 134 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 134 F C 1.716 177.452 175.800 -0.107 0.000 1.105 134 F CA 1.300 59.301 58.000 0.003 0.000 1.239 134 F CB -0.304 38.769 39.000 0.122 0.000 0.991 134 F HN -0.045 nan 8.300 nan 0.000 0.474 135 L N 0.037 121.010 121.223 -0.417 0.000 2.079 135 L HA -0.245 4.095 4.340 -0.001 0.000 0.210 135 L C 2.556 179.225 176.870 -0.335 0.000 1.081 135 L CA 1.419 55.949 54.840 -0.516 0.000 0.752 135 L CB -0.725 41.155 42.059 -0.298 0.000 0.896 135 L HN 0.232 nan 8.230 nan 0.000 0.433 136 I N -0.207 120.246 120.570 -0.196 0.000 2.286 136 I HA -0.283 3.886 4.170 -0.001 0.000 0.248 136 I C 2.355 178.389 176.117 -0.139 0.000 1.115 136 I CA 1.390 62.618 61.300 -0.120 0.000 1.392 136 I CB -0.212 37.753 38.000 -0.059 0.000 1.065 136 I HN 0.207 nan 8.210 nan 0.000 0.418 137 K N 0.728 121.026 120.400 -0.171 0.000 2.365 137 K HA 0.019 4.338 4.320 -0.001 0.000 0.199 137 K C 1.553 178.031 176.600 -0.203 0.000 1.045 137 K CA 0.995 57.198 56.287 -0.140 0.000 0.962 137 K CB -0.005 32.452 32.500 -0.072 0.000 0.759 137 K HN 0.260 nan 8.250 nan 0.000 0.469 138 A N 0.595 123.198 122.820 -0.362 0.000 2.415 138 A HA 0.138 4.457 4.320 -0.001 0.000 0.248 138 A C 0.262 177.745 177.584 -0.169 0.000 1.299 138 A CA -0.184 51.662 52.037 -0.319 0.000 0.899 138 A CB 0.015 18.651 19.000 -0.607 0.000 0.997 138 A HN 0.108 nan 8.150 nan 0.000 0.506 139 S N -1.908 113.710 115.700 -0.136 0.000 3.641 139 S HA -0.234 4.236 4.470 -0.001 0.000 0.346 139 S C 0.923 175.488 174.600 -0.058 0.000 1.074 139 S CA 0.827 58.982 58.200 -0.075 0.000 1.026 139 S CB -1.726 61.448 63.200 -0.043 0.000 0.908 139 S HN 1.567 nan 8.310 nan 0.000 0.479 140 A N -1.139 121.627 122.820 -0.090 0.000 2.469 140 A HA 0.749 5.069 4.320 -0.001 0.000 0.245 140 A C 0.599 178.168 177.584 -0.026 0.000 1.221 140 A CA 0.762 52.775 52.037 -0.040 0.000 0.946 140 A CB 0.596 19.575 19.000 -0.036 0.000 1.049 140 A HN 1.442 nan 8.150 nan 0.000 0.529 141 A N -0.533 122.261 122.820 -0.042 0.000 2.515 141 A HA 0.770 5.089 4.320 -0.001 0.000 0.298 141 A C 0.038 177.618 177.584 -0.006 0.000 1.059 141 A CA -0.015 52.018 52.037 -0.005 0.000 0.698 141 A CB 0.706 19.706 19.000 -0.001 0.000 1.289 141 A HN 1.244 nan 8.150 nan 0.000 0.404 142 A N 0.786 123.613 122.820 0.011 0.000 2.366 142 A HA 0.736 5.056 4.320 -0.001 0.000 0.249 142 A C 0.308 177.896 177.584 0.006 0.000 1.084 142 A CA 0.674 52.715 52.037 0.007 0.000 0.794 142 A CB 0.049 19.056 19.000 0.012 0.000 1.034 142 A HN 2.636 nan 8.150 nan 0.000 0.491 143 L N 0.000 121.224 121.223 0.002 0.000 2.949 143 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 143 L CA 0.000 54.841 54.840 0.002 0.000 0.813 143 L CB 0.000 42.064 42.059 0.008 0.000 0.961 143 L HN 0.000 nan 8.230 nan 0.000 0.502