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 3oge_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 L N 2.218 123.428 121.223 -0.021 0.000 3.133 2 L HA -0.239 4.101 4.340 -0.000 0.000 0.532 2 L C 1.227 178.083 176.870 -0.024 0.000 1.002 2 L CA 0.897 55.721 54.840 -0.026 0.000 1.276 2 L CB -0.938 41.100 42.059 -0.035 0.000 1.195 2 L HN 0.726 nan 8.230 nan 0.000 0.594 3 T N -1.677 112.864 114.554 -0.023 0.000 2.837 3 T HA -0.035 4.315 4.350 -0.000 0.000 0.248 3 T C 0.560 175.248 174.700 -0.019 0.000 1.033 3 T CA 0.953 63.041 62.100 -0.020 0.000 1.150 3 T CB 0.121 68.977 68.868 -0.020 0.000 0.865 3 T HN 0.624 nan 8.240 nan 0.000 0.425 4 D N 2.610 122.998 120.400 -0.020 0.000 2.462 4 D HA 0.402 5.042 4.640 -0.000 0.000 0.249 4 D C -2.096 174.194 176.300 -0.016 0.000 1.117 4 D CA -2.739 51.253 54.000 -0.014 0.000 0.900 4 D CB 1.638 42.431 40.800 -0.012 0.000 1.039 4 D HN -0.056 nan 8.370 nan 0.000 0.516 5 P HA -0.154 nan 4.420 nan 0.000 0.217 5 P C 1.170 178.450 177.300 -0.032 0.000 1.148 5 P CA 0.698 63.781 63.100 -0.029 0.000 0.828 5 P CB 0.297 31.983 31.700 -0.022 0.000 0.783 6 I N 0.427 120.995 120.570 -0.004 0.000 2.072 6 I HA -0.200 3.970 4.170 -0.000 0.000 0.235 6 I C 2.456 178.544 176.117 -0.050 0.000 1.058 6 I CA 1.768 63.057 61.300 -0.018 0.000 1.320 6 I CB -1.781 36.243 38.000 0.040 0.000 1.047 6 I HN -0.147 nan 8.210 nan 0.000 0.397 7 A N -0.196 122.600 122.820 -0.039 0.000 2.148 7 A HA -0.337 3.983 4.320 -0.000 0.000 0.222 7 A C 1.895 179.438 177.584 -0.067 0.000 1.161 7 A CA 2.386 54.388 52.037 -0.058 0.000 0.662 7 A CB -1.140 17.831 19.000 -0.047 0.000 0.799 7 A HN 0.606 nan 8.150 nan 0.000 0.466 8 D N -1.048 119.316 120.400 -0.060 0.000 2.092 8 D HA -0.177 4.463 4.640 -0.000 0.000 0.203 8 D C 1.973 178.226 176.300 -0.078 0.000 0.978 8 D CA 1.646 55.607 54.000 -0.064 0.000 0.861 8 D CB -0.316 40.448 40.800 -0.059 0.000 1.005 8 D HN 0.361 nan 8.370 nan 0.000 0.450 9 M N 0.153 119.701 119.600 -0.087 0.000 2.894 9 M HA -0.274 4.206 4.480 -0.000 0.000 0.268 9 M C 1.965 178.199 176.300 -0.111 0.000 1.054 9 M CA 1.943 57.181 55.300 -0.103 0.000 1.062 9 M CB -0.570 31.958 32.600 -0.120 0.000 1.242 9 M HN 0.191 nan 8.290 nan 0.000 0.508 10 L N -0.177 120.973 121.223 -0.121 0.000 2.113 10 L HA -0.308 4.032 4.340 -0.000 0.000 0.221 10 L C 2.355 179.142 176.870 -0.138 0.000 1.084 10 L CA 2.644 57.399 54.840 -0.140 0.000 0.787 10 L CB -2.119 39.857 42.059 -0.138 0.000 0.893 10 L HN 0.590 nan 8.230 nan 0.000 0.440 11 T N -1.461 113.025 114.554 -0.114 0.000 2.894 11 T HA -0.051 4.299 4.350 -0.000 0.000 0.258 11 T C 1.988 176.633 174.700 -0.092 0.000 1.043 11 T CA 0.392 62.429 62.100 -0.106 0.000 1.141 11 T CB 0.004 68.820 68.868 -0.087 0.000 0.873 11 T HN 0.267 nan 8.240 nan 0.000 0.449 12 R N 0.661 121.113 120.500 -0.080 0.000 2.115 12 R HA -0.127 4.213 4.340 -0.000 0.000 0.239 12 R C 2.354 178.612 176.300 -0.069 0.000 1.133 12 R CA 1.622 57.683 56.100 -0.064 0.000 0.935 12 R CB -0.998 29.267 30.300 -0.059 0.000 0.853 12 R HN 0.375 nan 8.270 nan 0.000 0.433 13 I N 0.341 120.859 120.570 -0.086 0.000 2.053 13 I HA -0.398 3.772 4.170 -0.000 0.000 0.236 13 I C 2.898 178.956 176.117 -0.098 0.000 1.038 13 I CA 1.696 62.940 61.300 -0.093 0.000 1.304 13 I CB -0.412 37.514 38.000 -0.123 0.000 1.023 13 I HN 0.217 nan 8.210 nan 0.000 0.395 14 R N 0.632 121.057 120.500 -0.124 0.000 2.133 14 R HA -0.257 4.083 4.340 -0.000 0.000 0.245 14 R C 2.186 178.422 176.300 -0.106 0.000 1.137 14 R CA 2.289 58.309 56.100 -0.135 0.000 0.947 14 R CB -0.353 29.853 30.300 -0.156 0.000 0.865 14 R HN 0.441 nan 8.270 nan 0.000 0.437 15 N N -0.033 118.614 118.700 -0.088 0.000 2.188 15 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 15 N C 1.588 177.059 175.510 -0.064 0.000 1.018 15 N CA 1.333 54.339 53.050 -0.075 0.000 0.858 15 N CB -0.263 38.188 38.487 -0.061 0.000 0.989 15 N HN 0.323 nan 8.380 nan 0.000 0.426 16 A N 0.599 123.393 122.820 -0.043 0.000 1.902 16 A HA -0.159 4.160 4.320 -0.000 0.000 0.217 16 A C 2.413 180.005 177.584 0.014 0.000 1.181 16 A CA 2.373 54.406 52.037 -0.008 0.000 0.623 16 A CB -1.101 17.907 19.000 0.015 0.000 0.818 16 A HN 0.517 nan 8.150 nan 0.000 0.443 17 T N -3.149 111.416 114.554 0.018 0.000 2.904 17 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 17 T C 1.906 176.465 174.700 -0.234 0.000 1.059 17 T CA 1.260 63.432 62.100 0.121 0.000 1.137 17 T CB -0.295 68.605 68.868 0.054 0.000 0.879 17 T HN 0.254 nan 8.240 nan 0.000 0.467 18 R N 1.229 121.577 120.500 -0.254 0.000 2.211 18 R HA -0.003 4.337 4.340 -0.000 0.000 0.240 18 R C 2.337 178.314 176.300 -0.538 0.000 1.144 18 R CA 1.330 57.214 56.100 -0.359 0.000 0.992 18 R CB -0.819 29.372 30.300 -0.181 0.000 0.869 18 R HN 0.653 nan 8.270 nan 0.000 0.462 19 V N -4.815 114.847 119.914 -0.419 0.000 3.605 19 V HA 0.275 4.395 4.120 -0.000 0.000 0.284 19 V C -0.780 175.207 176.094 -0.178 0.000 1.386 19 V CA -0.716 61.421 62.300 -0.270 0.000 1.053 19 V CB -0.552 31.216 31.823 -0.092 0.000 0.857 19 V HN 0.296 nan 8.190 nan 0.000 0.436 20 Y N -0.477 119.782 120.300 -0.068 0.000 2.740 20 Y HA -0.063 4.487 4.550 -0.000 0.000 0.042 20 Y C -0.051 175.684 175.900 -0.275 0.000 1.950 20 Y CA 1.066 58.915 58.100 -0.419 0.000 1.238 20 Y CB -1.331 36.781 38.460 -0.581 0.000 1.901 20 Y HN 0.623 nan 8.280 nan 0.000 0.287 21 K N 1.977 122.415 120.400 0.062 0.000 2.501 21 K HA 0.469 4.789 4.320 -0.000 0.000 0.252 21 K C 0.774 177.490 176.600 0.194 0.000 0.934 21 K CA -0.612 55.735 56.287 0.101 0.000 0.797 21 K CB 1.888 34.437 32.500 0.082 0.000 1.270 21 K HN 0.395 nan 8.250 nan 0.000 0.431 22 E N 1.280 121.563 120.200 0.138 0.000 2.103 22 E HA -0.233 4.117 4.350 -0.000 0.000 0.229 22 E C 0.011 176.730 176.600 0.199 0.000 1.061 22 E CA 2.453 58.964 56.400 0.185 0.000 0.916 22 E CB 0.060 29.846 29.700 0.144 0.000 0.806 22 E HN 0.600 nan 8.360 nan 0.000 0.489 23 S N -3.351 112.394 115.700 0.076 0.000 2.705 23 S HA 0.743 5.212 4.470 -0.000 0.000 0.280 23 S C -0.809 173.756 174.600 -0.058 0.000 1.174 23 S CA -0.460 57.696 58.200 -0.073 0.000 0.823 23 S CB 2.162 65.120 63.200 -0.403 0.000 1.162 23 S HN 0.103 nan 8.310 nan 0.000 0.487 24 T N 0.874 115.368 114.554 -0.100 0.000 2.821 24 T HA 0.566 4.916 4.350 -0.000 0.000 0.306 24 T C -2.313 172.358 174.700 -0.049 0.000 1.313 24 T CA -0.736 61.334 62.100 -0.051 0.000 1.012 24 T CB 1.584 70.438 68.868 -0.024 0.000 1.298 24 T HN 0.642 nan 8.240 nan 0.000 0.502 25 D N 1.616 122.029 120.400 0.021 0.000 2.432 25 D HA 0.376 5.016 4.640 -0.000 0.000 0.265 25 D C -0.043 176.349 176.300 0.153 0.000 1.160 25 D CA -0.376 53.689 54.000 0.108 0.000 0.911 25 D CB 1.047 41.954 40.800 0.178 0.000 1.052 25 D HN 0.370 nan 8.370 nan 0.000 0.508 26 V N 2.480 122.397 119.914 0.005 0.000 2.617 26 V HA 0.140 4.260 4.120 -0.000 0.000 0.304 26 V C -2.233 173.715 176.094 -0.242 0.000 1.040 26 V CA -1.163 61.077 62.300 -0.101 0.000 1.149 26 V CB 0.675 32.424 31.823 -0.124 0.000 0.914 26 V HN 0.278 nan 8.190 nan 0.000 0.487 27 P HA 0.128 nan 4.420 nan 0.000 0.264 27 P C -0.430 176.636 177.300 -0.390 0.000 1.183 27 P CA 0.498 63.008 63.100 -0.982 0.000 0.763 27 P CB 0.374 31.575 31.700 -0.832 0.000 0.807 28 A N 3.055 125.730 122.820 -0.241 0.000 2.386 28 A HA 0.542 4.862 4.320 -0.000 0.000 0.248 28 A C 0.329 177.872 177.584 -0.069 0.000 1.082 28 A CA 0.423 52.407 52.037 -0.088 0.000 0.789 28 A CB -0.071 18.933 19.000 0.007 0.000 1.025 28 A HN 0.570 nan 8.150 nan 0.000 0.490 29 S N 0.653 116.329 115.700 -0.039 0.000 2.556 29 S HA 0.324 4.794 4.470 -0.000 0.000 0.280 29 S C 0.483 175.098 174.600 0.026 0.000 1.141 29 S CA -0.278 57.923 58.200 0.002 0.000 0.883 29 S CB 0.985 64.196 63.200 0.017 0.000 1.103 29 S HN 0.887 nan 8.310 nan 0.000 0.453 30 R N 0.839 121.373 120.500 0.057 0.000 2.185 30 R HA -0.133 4.207 4.340 -0.000 0.000 0.247 30 R C 1.406 177.773 176.300 0.113 0.000 1.159 30 R CA 2.168 58.313 56.100 0.075 0.000 0.988 30 R CB -0.400 29.948 30.300 0.080 0.000 0.871 30 R HN 0.705 nan 8.270 nan 0.000 0.458 31 F N 0.829 120.755 119.950 -0.039 0.000 2.317 31 F HA 0.072 4.598 4.527 -0.000 0.000 0.293 31 F C 1.710 177.467 175.800 -0.071 0.000 1.085 31 F CA 1.073 59.046 58.000 -0.044 0.000 1.390 31 F CB 0.087 39.065 39.000 -0.037 0.000 1.077 31 F HN -0.154 nan 8.300 nan 0.000 0.517 32 K N 0.293 120.628 120.400 -0.108 0.000 2.147 32 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 32 K C 1.925 178.343 176.600 -0.303 0.000 1.049 32 K CA 1.508 57.655 56.287 -0.233 0.000 0.936 32 K CB -0.190 32.222 32.500 -0.147 0.000 0.722 32 K HN 0.339 nan 8.250 nan 0.000 0.446 33 E N 0.901 120.963 120.200 -0.230 0.000 1.997 33 E HA -0.217 4.133 4.350 -0.000 0.000 0.201 33 E C 1.907 178.341 176.600 -0.278 0.000 1.011 33 E CA 1.086 57.314 56.400 -0.287 0.000 0.847 33 E CB -0.051 29.608 29.700 -0.069 0.000 0.787 33 E HN 0.185 nan 8.360 nan 0.000 0.472 34 E N 0.469 120.575 120.200 -0.156 0.000 2.217 34 E HA -0.270 4.080 4.350 -0.000 0.000 0.219 34 E C 2.132 178.593 176.600 -0.232 0.000 1.070 34 E CA 1.428 57.744 56.400 -0.140 0.000 0.889 34 E CB -0.543 29.104 29.700 -0.089 0.000 0.768 34 E HN 0.383 nan 8.360 nan 0.000 0.465 35 I N 0.433 120.763 120.570 -0.400 0.000 2.142 35 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 35 I C 2.665 178.631 176.117 -0.251 0.000 1.078 35 I CA 0.863 61.943 61.300 -0.367 0.000 1.343 35 I CB -0.408 37.305 38.000 -0.479 0.000 1.046 35 I HN 0.064 nan 8.210 nan 0.000 0.405 36 L N 0.491 121.523 121.223 -0.318 0.000 2.043 36 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 36 L C 2.595 179.381 176.870 -0.139 0.000 1.075 36 L CA 1.275 55.927 54.840 -0.313 0.000 0.752 36 L CB -0.607 41.051 42.059 -0.669 0.000 0.891 36 L HN 0.250 nan 8.230 nan 0.000 0.432 37 R N 0.266 120.701 120.500 -0.109 0.000 2.395 37 R HA -0.100 4.240 4.340 -0.000 0.000 0.203 37 R C 1.358 177.707 176.300 0.080 0.000 1.076 37 R CA 0.782 56.957 56.100 0.124 0.000 1.059 37 R CB 0.003 30.375 30.300 0.119 0.000 0.860 37 R HN 0.478 nan 8.270 nan 0.000 0.476 38 I N -1.474 119.116 120.570 0.034 0.000 4.530 38 I HA -0.105 4.065 4.170 -0.000 0.000 0.318 38 I C 1.364 177.544 176.117 0.105 0.000 1.257 38 I CA -0.230 61.103 61.300 0.054 0.000 1.301 38 I CB 0.168 38.177 38.000 0.015 0.000 1.297 38 I HN 0.024 nan 8.210 nan 0.000 0.451 39 L N 1.246 122.517 121.223 0.079 0.000 2.079 39 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 39 L C 2.733 179.741 176.870 0.230 0.000 1.081 39 L CA 2.498 57.441 54.840 0.173 0.000 0.752 39 L CB -1.590 40.504 42.059 0.057 0.000 0.896 39 L HN 0.270 nan 8.230 nan 0.000 0.433 40 A N -0.465 122.454 122.820 0.165 0.000 1.878 40 A HA -0.156 4.164 4.320 -0.000 0.000 0.213 40 A C 2.440 180.087 177.584 0.106 0.000 1.192 40 A CA 0.869 52.996 52.037 0.150 0.000 0.619 40 A CB -0.494 18.622 19.000 0.195 0.000 0.837 40 A HN 0.309 nan 8.150 nan 0.000 0.446 41 R N -0.226 120.338 120.500 0.107 0.000 2.241 41 R HA -0.105 4.235 4.340 -0.000 0.000 0.224 41 R C 0.517 176.856 176.300 0.065 0.000 1.101 41 R CA 1.464 57.609 56.100 0.075 0.000 0.995 41 R CB -0.051 30.294 30.300 0.074 0.000 0.870 41 R HN 0.431 nan 8.270 nan 0.000 0.463 42 E N -0.895 119.362 120.200 0.095 0.000 2.498 42 E HA 0.097 4.447 4.350 -0.000 0.000 0.203 42 E C 0.491 177.048 176.600 -0.072 0.000 1.013 42 E CA 0.597 57.043 56.400 0.076 0.000 0.927 42 E CB 1.132 30.964 29.700 0.220 0.000 1.012 42 E HN 0.538 nan 8.360 nan 0.000 0.482 43 G N 1.298 110.067 108.800 -0.051 0.000 2.165 43 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.226 43 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.226 43 G C 0.378 175.115 174.900 -0.271 0.000 1.035 43 G CA 0.142 45.153 45.100 -0.149 0.000 0.744 43 G HN 0.244 nan 8.290 nan 0.000 0.501 44 F N 0.047 119.998 119.950 0.002 0.000 2.622 44 F HA 0.420 4.947 4.527 -0.000 0.000 0.288 44 F C 1.703 177.469 175.800 -0.057 0.000 1.120 44 F CA 0.698 58.678 58.000 -0.032 0.000 1.423 44 F CB 0.257 39.238 39.000 -0.032 0.000 1.127 44 F HN 0.370 nan 8.300 nan 0.000 0.588 45 I N -2.803 117.854 120.570 0.145 0.000 3.067 45 I HA 0.365 4.535 4.170 -0.000 0.000 0.312 45 I C 0.782 176.955 176.117 0.093 0.000 1.073 45 I CA -1.033 60.327 61.300 0.100 0.000 1.016 45 I CB 1.682 39.761 38.000 0.132 0.000 1.227 45 I HN -0.297 nan 8.210 nan 0.000 0.456 46 K N 1.210 121.680 120.400 0.117 0.000 2.155 46 K HA 0.291 4.611 4.320 -0.000 0.000 0.203 46 K C 0.751 177.421 176.600 0.115 0.000 1.052 46 K CA 0.872 57.217 56.287 0.096 0.000 0.948 46 K CB -0.018 32.539 32.500 0.095 0.000 0.728 46 K HN 0.983 nan 8.250 nan 0.000 0.448 47 G N 0.030 108.959 108.800 0.214 0.000 2.278 47 G HA2 0.038 3.998 3.960 -0.000 0.000 0.265 47 G HA3 0.038 3.998 3.960 -0.000 0.000 0.265 47 G C -1.970 173.197 174.900 0.445 0.000 1.329 47 G CA -0.539 44.717 45.100 0.261 0.000 1.017 47 G HN 0.217 nan 8.290 nan 0.000 0.472 48 Y N -0.981 119.458 120.300 0.233 0.000 2.565 48 Y HA 0.748 5.298 4.550 -0.000 0.000 0.330 48 Y C -0.749 175.275 175.900 0.207 0.000 1.150 48 Y CA -0.522 57.716 58.100 0.229 0.000 1.055 48 Y CB 0.831 39.339 38.460 0.079 0.000 1.337 48 Y HN 1.091 nan 8.280 nan 0.000 0.457 49 E N 2.241 122.605 120.200 0.274 0.000 2.339 49 E HA 0.719 5.069 4.350 -0.000 0.000 0.262 49 E C -1.294 175.433 176.600 0.211 0.000 0.934 49 E CA -1.574 54.912 56.400 0.143 0.000 0.802 49 E CB 2.093 31.882 29.700 0.148 0.000 1.275 49 E HN 0.723 nan 8.360 nan 0.000 0.427 50 R N 0.316 120.908 120.500 0.154 0.000 2.410 50 R HA 0.501 4.841 4.340 -0.000 0.000 0.288 50 R C 0.122 176.488 176.300 0.110 0.000 1.051 50 R CA -0.447 55.740 56.100 0.144 0.000 1.021 50 R CB 1.274 31.645 30.300 0.119 0.000 1.032 50 R HN 0.546 nan 8.270 nan 0.000 0.481 51 V N -2.701 117.277 119.914 0.107 0.000 3.554 51 V HA 0.618 4.738 4.120 -0.000 0.000 0.309 51 V C -0.947 175.183 176.094 0.060 0.000 1.435 51 V CA -0.797 61.547 62.300 0.073 0.000 0.978 51 V CB 2.247 34.102 31.823 0.054 0.000 1.144 51 V HN 0.654 nan 8.190 nan 0.000 0.479 52 D N -1.017 119.390 120.400 0.012 0.000 2.706 52 D HA 0.569 5.208 4.640 -0.000 0.000 0.225 52 D C -1.867 174.374 176.300 -0.099 0.000 1.241 52 D CA -0.059 53.931 54.000 -0.016 0.000 0.784 52 D CB 2.954 43.758 40.800 0.005 0.000 1.521 52 D HN 0.522 nan 8.370 nan 0.000 0.461 53 V N 2.392 122.208 119.914 -0.162 0.000 2.564 53 V HA 0.225 4.345 4.120 -0.000 0.000 0.259 53 V C -0.573 175.447 176.094 -0.124 0.000 0.936 53 V CA -0.603 61.581 62.300 -0.193 0.000 0.867 53 V CB 0.849 32.456 31.823 -0.361 0.000 1.076 53 V HN 0.688 nan 8.190 nan 0.000 0.476 54 D N 2.914 123.276 120.400 -0.063 0.000 2.813 54 D HA -0.143 4.497 4.640 -0.000 0.000 0.241 54 D C 1.236 177.532 176.300 -0.007 0.000 1.071 54 D CA 1.090 55.071 54.000 -0.031 0.000 0.747 54 D CB -1.009 39.772 40.800 -0.031 0.000 1.077 54 D HN 1.214 nan 8.370 nan 0.000 0.436 55 G N 0.312 109.112 108.800 0.001 0.000 2.189 55 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.267 55 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.267 55 G C 0.244 175.172 174.900 0.046 0.000 0.975 55 G CA 0.981 46.094 45.100 0.021 0.000 0.644 55 G HN 0.454 nan 8.290 nan 0.000 0.537 56 K N 1.630 122.059 120.400 0.049 0.000 2.264 56 K HA 0.426 4.746 4.320 -0.000 0.000 0.277 56 K C -2.575 174.155 176.600 0.216 0.000 1.067 56 K CA -1.786 54.585 56.287 0.140 0.000 0.900 56 K CB 2.122 34.724 32.500 0.170 0.000 1.124 56 K HN 0.067 nan 8.250 nan 0.000 0.469 57 P HA 0.064 nan 4.420 nan 0.000 0.274 57 P C -1.095 176.411 177.300 0.344 0.000 1.470 57 P CA -0.123 63.116 63.100 0.231 0.000 1.001 57 P CB 0.200 31.974 31.700 0.124 0.000 1.332 58 Y N 1.984 122.290 120.300 0.010 0.000 2.564 58 Y HA 0.453 5.003 4.550 -0.000 0.000 0.347 58 Y C 1.062 176.968 175.900 0.011 0.000 1.284 58 Y CA -1.385 56.715 58.100 0.001 0.000 1.449 58 Y CB 0.567 39.020 38.460 -0.011 0.000 1.606 58 Y HN 0.107 nan 8.280 nan 0.000 0.594 59 L N 2.337 123.658 121.223 0.163 0.000 2.388 59 L HA 0.409 4.749 4.340 -0.000 0.000 0.267 59 L C -0.434 176.473 176.870 0.063 0.000 0.995 59 L CA -0.812 54.091 54.840 0.105 0.000 0.864 59 L CB 1.059 43.126 42.059 0.013 0.000 1.216 59 L HN 0.370 nan 8.230 nan 0.000 0.430 60 R N 2.510 123.035 120.500 0.042 0.000 2.446 60 R HA 0.206 4.546 4.340 -0.000 0.000 0.314 60 R C -0.661 175.487 176.300 -0.253 0.000 1.003 60 R CA -0.066 55.944 56.100 -0.150 0.000 1.018 60 R CB 0.853 31.052 30.300 -0.168 0.000 0.945 60 R HN 0.261 nan 8.270 nan 0.000 0.419 61 V N 6.300 126.027 119.914 -0.311 0.000 2.350 61 V HA 0.231 4.351 4.120 -0.000 0.000 0.285 61 V C -0.697 175.249 176.094 -0.247 0.000 1.014 61 V CA -0.855 61.345 62.300 -0.166 0.000 0.831 61 V CB 1.020 32.808 31.823 -0.059 0.000 1.000 61 V HN 0.524 nan 8.190 nan 0.000 0.433 62 Y N 4.965 125.326 120.300 0.100 0.000 2.383 62 Y HA 0.464 5.014 4.550 -0.000 0.000 0.344 62 Y C 0.359 176.297 175.900 0.063 0.000 0.986 62 Y CA -0.932 57.219 58.100 0.086 0.000 1.175 62 Y CB 0.629 39.135 38.460 0.077 0.000 1.152 62 Y HN 0.333 nan 8.280 nan 0.000 0.511 63 L N 3.315 124.641 121.223 0.171 0.000 2.466 63 L HA 0.375 4.715 4.340 -0.000 0.000 0.257 63 L C 0.067 176.900 176.870 -0.062 0.000 1.189 63 L CA -0.601 54.230 54.840 -0.015 0.000 0.813 63 L CB 0.757 42.760 42.059 -0.095 0.000 1.118 63 L HN 0.616 nan 8.230 nan 0.000 0.471 64 K N 0.449 120.651 120.400 -0.329 0.000 2.397 64 K HA 0.546 4.866 4.320 -0.000 0.000 0.253 64 K C -1.582 174.750 176.600 -0.448 0.000 0.932 64 K CA -0.451 55.715 56.287 -0.202 0.000 0.795 64 K CB 1.583 34.039 32.500 -0.074 0.000 1.159 64 K HN 0.331 nan 8.250 nan 0.000 0.424 65 Y N 0.071 120.409 120.300 0.064 0.000 2.790 65 Y HA 0.542 5.092 4.550 -0.000 0.000 0.323 65 Y C 0.904 176.815 175.900 0.019 0.000 1.230 65 Y CA -0.856 57.280 58.100 0.060 0.000 1.121 65 Y CB 0.852 39.370 38.460 0.097 0.000 1.328 65 Y HN 0.672 nan 8.280 nan 0.000 0.514 66 G N 0.082 108.993 108.800 0.185 0.000 2.531 66 G HA2 0.533 4.493 3.960 -0.000 0.000 0.253 66 G HA3 0.533 4.493 3.960 -0.000 0.000 0.253 66 G C -2.555 172.375 174.900 0.050 0.000 1.439 66 G CA -1.287 43.868 45.100 0.093 0.000 1.056 66 G HN 0.409 nan 8.290 nan 0.000 0.555 67 P HA 0.311 nan 4.420 nan 0.000 0.284 67 P C -0.082 177.204 177.300 -0.023 0.000 1.258 67 P CA -0.699 62.403 63.100 0.003 0.000 0.824 67 P CB 1.582 33.288 31.700 0.010 0.000 1.038 68 R N 1.394 121.870 120.500 -0.041 0.000 2.971 68 R HA 0.080 4.420 4.340 -0.000 0.000 0.278 68 R C 0.166 176.446 176.300 -0.033 0.000 1.022 68 R CA 0.515 56.580 56.100 -0.058 0.000 1.187 68 R CB 0.324 30.592 30.300 -0.053 0.000 1.126 68 R HN 0.519 nan 8.270 nan 0.000 0.510 69 R N 0.309 120.789 120.500 -0.033 0.000 2.740 69 R HA 0.226 4.566 4.340 -0.000 0.000 0.273 69 R C -0.896 175.398 176.300 -0.010 0.000 0.998 69 R CA -0.973 55.119 56.100 -0.013 0.000 0.900 69 R CB 1.832 32.130 30.300 -0.004 0.000 1.223 69 R HN 0.516 nan 8.270 nan 0.000 0.466 70 Q N 0.430 120.229 119.800 -0.002 0.000 2.249 70 Q HA 0.513 4.852 4.340 -0.000 0.000 0.226 70 Q C 0.685 176.687 176.000 0.003 0.000 0.983 70 Q CA 0.102 55.905 55.803 -0.001 0.000 0.930 70 Q CB 1.271 30.010 28.738 0.001 0.000 1.193 70 Q HN 0.839 nan 8.270 nan 0.000 0.508 71 G N 0.709 109.511 108.800 0.004 0.000 2.741 71 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.222 71 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.222 71 G C -2.605 172.299 174.900 0.007 0.000 1.364 71 G CA -0.845 44.259 45.100 0.007 0.000 0.866 71 G HN 0.496 nan 8.290 nan 0.000 0.555 72 P HA 0.462 nan 4.420 nan 0.000 0.276 72 P C -0.010 177.299 177.300 0.016 0.000 1.244 72 P CA 0.746 63.853 63.100 0.012 0.000 0.801 72 P CB 0.596 32.305 31.700 0.014 0.000 1.006 73 D N 0.823 121.233 120.400 0.017 0.000 2.812 73 D HA -0.111 4.529 4.640 -0.000 0.000 0.237 73 D C -1.337 174.970 176.300 0.011 0.000 1.162 73 D CA 0.138 54.152 54.000 0.023 0.000 0.740 73 D CB -0.662 40.161 40.800 0.039 0.000 1.000 73 D HN 0.266 nan 8.370 nan 0.000 0.416 74 P HA -0.123 nan 4.420 nan 0.000 0.244 74 P C 0.003 177.267 177.300 -0.060 0.000 1.211 74 P CA 0.392 63.477 63.100 -0.025 0.000 0.760 74 P CB 0.010 31.693 31.700 -0.029 0.000 0.961 75 R N 1.928 122.390 120.500 -0.062 0.000 2.570 75 R HA 0.132 4.472 4.340 -0.000 0.000 0.277 75 R C -1.880 174.305 176.300 -0.191 0.000 1.039 75 R CA -1.407 54.589 56.100 -0.174 0.000 1.065 75 R CB -0.745 29.525 30.300 -0.050 0.000 0.964 75 R HN 0.204 nan 8.270 nan 0.000 0.428 76 P HA -0.054 nan 4.420 nan 0.000 0.269 76 P C -0.423 176.872 177.300 -0.008 0.000 1.215 76 P CA -0.079 62.910 63.100 -0.185 0.000 0.780 76 P CB 0.578 32.131 31.700 -0.246 0.000 0.898 77 E N 1.180 121.433 120.200 0.088 0.000 2.409 77 E HA -0.004 4.346 4.350 -0.000 0.000 0.257 77 E C -0.192 176.533 176.600 0.209 0.000 1.150 77 E CA -0.242 56.271 56.400 0.188 0.000 0.942 77 E CB 0.377 30.194 29.700 0.196 0.000 0.979 77 E HN 0.278 nan 8.360 nan 0.000 0.447 78 Q N 1.752 121.649 119.800 0.161 0.000 2.230 78 Q HA 0.159 4.499 4.340 -0.000 0.000 0.253 78 Q C 0.562 176.357 176.000 -0.341 0.000 0.919 78 Q CA -0.360 55.434 55.803 -0.015 0.000 0.908 78 Q CB 2.009 30.710 28.738 -0.061 0.000 1.245 78 Q HN 0.538 nan 8.270 nan 0.000 0.437 79 V N 1.849 121.642 119.914 -0.202 0.000 2.591 79 V HA -0.027 4.093 4.120 -0.000 0.000 0.249 79 V C 0.955 177.007 176.094 -0.069 0.000 1.053 79 V CA 1.243 63.453 62.300 -0.150 0.000 1.068 79 V CB 0.210 31.970 31.823 -0.107 0.000 0.689 79 V HN 0.593 nan 8.190 nan 0.000 0.462 80 I N -0.016 120.469 120.570 -0.141 0.000 2.460 80 I HA 0.264 4.434 4.170 -0.000 0.000 0.277 80 I C 0.878 176.878 176.117 -0.196 0.000 1.057 80 I CA -0.274 60.982 61.300 -0.073 0.000 1.179 80 I CB 1.057 39.001 38.000 -0.094 0.000 1.329 80 I HN 0.307 nan 8.210 nan 0.000 0.478 81 H N 2.471 121.555 119.070 0.024 0.000 2.343 81 H HA -0.018 4.538 4.556 -0.000 0.000 0.303 81 H C 0.513 175.695 175.328 -0.243 0.000 1.068 81 H CA 1.076 57.101 56.048 -0.039 0.000 1.359 81 H CB 0.020 29.828 29.762 0.076 0.000 1.402 81 H HN 0.560 nan 8.280 nan 0.000 0.515 82 H N -0.583 118.174 119.070 -0.522 0.000 2.679 82 H HA 0.507 5.063 4.556 -0.000 0.000 0.360 82 H C -1.441 173.459 175.328 -0.714 0.000 1.105 82 H CA -1.084 54.450 56.048 -0.857 0.000 1.196 82 H CB 1.432 30.015 29.762 -1.964 0.000 1.636 82 H HN 0.213 nan 8.280 nan 0.000 0.531 83 I N 5.604 125.627 120.570 -0.911 0.000 2.630 83 I HA 0.291 4.461 4.170 -0.000 0.000 0.279 83 I C -1.951 173.832 176.117 -0.557 0.000 1.235 83 I CA -0.322 60.614 61.300 -0.606 0.000 1.096 83 I CB 0.428 38.180 38.000 -0.413 0.000 1.318 83 I HN 0.709 nan 8.210 nan 0.000 0.457 84 R N 7.058 127.271 120.500 -0.479 0.000 2.532 84 R HA 0.488 4.828 4.340 -0.000 0.000 0.297 84 R C -0.819 175.400 176.300 -0.135 0.000 0.984 84 R CA -0.751 55.171 56.100 -0.297 0.000 0.884 84 R CB 2.069 32.196 30.300 -0.289 0.000 1.182 84 R HN 0.686 nan 8.270 nan 0.000 0.442 85 R N 4.267 124.703 120.500 -0.106 0.000 2.643 85 R HA 0.140 4.480 4.340 -0.000 0.000 0.270 85 R C 0.144 176.428 176.300 -0.027 0.000 1.061 85 R CA -0.104 55.960 56.100 -0.061 0.000 1.107 85 R CB 0.507 30.774 30.300 -0.055 0.000 0.999 85 R HN 0.452 nan 8.270 nan 0.000 0.460 86 I N 0.684 121.249 120.570 -0.009 0.000 4.512 86 I HA 0.054 4.224 4.170 -0.000 0.000 0.215 86 I C 0.759 176.867 176.117 -0.015 0.000 1.360 86 I CA -0.356 60.943 61.300 -0.001 0.000 1.370 86 I CB -0.581 37.429 38.000 0.018 0.000 1.496 86 I HN 0.746 nan 8.210 nan 0.000 0.536 87 S N 2.008 117.691 115.700 -0.029 0.000 3.449 87 S HA -0.188 4.282 4.470 -0.000 0.000 0.195 87 S C 0.366 174.935 174.600 -0.053 0.000 0.539 87 S CA 0.438 58.597 58.200 -0.068 0.000 1.393 87 S CB -1.107 62.065 63.200 -0.048 0.000 1.019 87 S HN 0.421 nan 8.310 nan 0.000 0.333 88 K N 3.596 123.962 120.400 -0.057 0.000 2.118 88 K HA 0.234 4.554 4.320 -0.000 0.000 0.240 88 K C -1.356 175.217 176.600 -0.047 0.000 1.035 88 K CA -1.542 54.720 56.287 -0.042 0.000 0.899 88 K CB 0.018 32.495 32.500 -0.039 0.000 1.085 88 K HN 0.247 nan 8.250 nan 0.000 0.498 89 P HA -0.070 nan 4.420 nan 0.000 0.222 89 P C 0.862 178.142 177.300 -0.034 0.000 1.153 89 P CA 1.102 64.184 63.100 -0.029 0.000 0.798 89 P CB 0.116 31.803 31.700 -0.022 0.000 0.796 90 G N -0.632 108.147 108.800 -0.036 0.000 3.233 90 G HA2 0.023 3.983 3.960 -0.000 0.000 0.227 90 G HA3 0.023 3.983 3.960 -0.000 0.000 0.227 90 G C 0.645 175.518 174.900 -0.045 0.000 1.175 90 G CA -0.184 44.895 45.100 -0.035 0.000 0.781 90 G HN 0.175 nan 8.290 nan 0.000 0.542 91 R N 0.506 120.968 120.500 -0.063 0.000 2.648 91 R HA 0.005 4.345 4.340 -0.000 0.000 0.214 91 R C -0.788 175.429 176.300 -0.138 0.000 1.269 91 R CA -0.590 55.458 56.100 -0.087 0.000 0.808 91 R CB -0.080 30.179 30.300 -0.069 0.000 1.444 91 R HN 0.107 nan 8.270 nan 0.000 0.350 92 R N 1.053 121.435 120.500 -0.196 0.000 2.640 92 R HA 0.163 4.503 4.340 -0.000 0.000 0.270 92 R C 0.022 176.034 176.300 -0.480 0.000 1.024 92 R CA -0.203 55.683 56.100 -0.357 0.000 1.085 92 R CB 0.521 30.528 30.300 -0.487 0.000 0.963 92 R HN 0.144 nan 8.270 nan 0.000 0.426 93 V N 4.345 123.983 119.914 -0.459 0.000 2.448 93 V HA 0.348 4.468 4.120 -0.000 0.000 0.295 93 V C -0.936 174.961 176.094 -0.329 0.000 1.025 93 V CA -0.566 61.535 62.300 -0.331 0.000 0.859 93 V CB 1.070 32.819 31.823 -0.123 0.000 0.988 93 V HN 0.524 nan 8.190 nan 0.000 0.431 94 Y N 3.810 124.116 120.300 0.010 0.000 2.650 94 Y HA 0.850 5.399 4.550 -0.000 0.000 0.331 94 Y C 0.083 175.991 175.900 0.013 0.000 1.082 94 Y CA -1.417 56.689 58.100 0.011 0.000 1.171 94 Y CB 2.086 40.550 38.460 0.006 0.000 1.326 94 Y HN 0.425 nan 8.280 nan 0.000 0.513 95 V N -1.318 118.718 119.914 0.203 0.000 2.852 95 V HA 0.810 4.930 4.120 -0.000 0.000 0.300 95 V C -0.111 176.029 176.094 0.075 0.000 1.205 95 V CA -1.140 61.225 62.300 0.109 0.000 0.940 95 V CB 1.016 32.890 31.823 0.083 0.000 1.047 95 V HN 0.977 nan 8.190 nan 0.000 0.429 96 G N 0.784 109.617 108.800 0.055 0.000 2.684 96 G HA2 0.396 4.356 3.960 -0.000 0.000 0.255 96 G HA3 0.396 4.356 3.960 -0.000 0.000 0.255 96 G C 0.833 175.753 174.900 0.033 0.000 1.219 96 G CA 0.225 45.346 45.100 0.035 0.000 0.901 96 G HN 1.392 nan 8.290 nan 0.000 0.548 97 V N -0.123 119.806 119.914 0.025 0.000 2.548 97 V HA -0.038 4.082 4.120 -0.000 0.000 0.249 97 V C 2.499 178.607 176.094 0.023 0.000 1.055 97 V CA 2.029 64.344 62.300 0.024 0.000 1.065 97 V CB -0.485 31.350 31.823 0.019 0.000 0.681 97 V HN 0.755 nan 8.190 nan 0.000 0.462 98 K N -0.079 120.334 120.400 0.020 0.000 2.288 98 K HA -0.076 4.244 4.320 -0.000 0.000 0.201 98 K C 1.655 178.268 176.600 0.021 0.000 1.048 98 K CA 1.393 57.690 56.287 0.018 0.000 0.956 98 K CB -0.085 32.424 32.500 0.015 0.000 0.746 98 K HN 0.588 nan 8.250 nan 0.000 0.461 99 E N 0.939 121.155 120.200 0.026 0.000 2.502 99 E HA 0.050 4.399 4.350 -0.000 0.000 0.194 99 E C 0.119 176.739 176.600 0.033 0.000 1.062 99 E CA -0.023 56.395 56.400 0.029 0.000 0.867 99 E CB 0.075 29.797 29.700 0.036 0.000 0.888 99 E HN 0.291 nan 8.360 nan 0.000 0.510 100 I N 3.214 123.804 120.570 0.033 0.000 2.533 100 I HA 0.061 4.231 4.170 -0.000 0.000 0.284 100 I C -2.036 174.100 176.117 0.032 0.000 1.109 100 I CA -1.942 59.380 61.300 0.037 0.000 1.412 100 I CB 0.036 38.058 38.000 0.037 0.000 1.396 100 I HN -0.260 nan 8.210 nan 0.000 0.543 101 P HA 0.105 nan 4.420 nan 0.000 0.269 101 P C -0.905 176.412 177.300 0.030 0.000 1.215 101 P CA -0.215 62.905 63.100 0.033 0.000 0.780 101 P CB 0.451 32.178 31.700 0.045 0.000 0.898 102 R N 1.234 121.744 120.500 0.017 0.000 2.860 102 R HA 0.277 4.617 4.340 -0.000 0.000 0.282 102 R C -0.778 175.518 176.300 -0.007 0.000 1.408 102 R CA -0.525 55.580 56.100 0.007 0.000 1.636 102 R CB -0.310 29.988 30.300 -0.003 0.000 1.187 102 R HN 0.161 nan 8.270 nan 0.000 0.611 103 V N 1.825 121.747 119.914 0.013 0.000 2.681 103 V HA -0.133 3.987 4.120 -0.000 0.000 0.306 103 V C 1.355 177.394 176.094 -0.091 0.000 1.077 103 V CA 0.090 62.390 62.300 -0.001 0.000 1.224 103 V CB 0.075 31.948 31.823 0.083 0.000 0.879 103 V HN 0.750 nan 8.190 nan 0.000 0.494 104 R N 2.687 123.056 120.500 -0.219 0.000 3.722 104 R HA -0.220 4.120 4.340 -0.000 0.000 0.284 104 R C 0.652 176.812 176.300 -0.233 0.000 1.165 104 R CA 1.049 56.919 56.100 -0.384 0.000 0.779 104 R CB -1.443 28.462 30.300 -0.658 0.000 1.179 104 R HN 0.819 nan 8.270 nan 0.000 0.491 105 R N -2.039 118.377 120.500 -0.141 0.000 3.152 105 R HA -0.195 4.145 4.340 -0.000 0.000 0.252 105 R C 1.119 177.378 176.300 -0.068 0.000 0.930 105 R CA 1.532 57.576 56.100 -0.093 0.000 0.642 105 R CB -2.012 28.228 30.300 -0.100 0.000 1.205 105 R HN 1.071 nan 8.270 nan 0.000 0.452 106 G N -0.349 108.427 108.800 -0.040 0.000 2.412 106 G HA2 -0.395 3.564 3.960 -0.000 0.000 0.252 106 G HA3 -0.395 3.564 3.960 -0.000 0.000 0.252 106 G C 0.950 175.852 174.900 0.003 0.000 1.038 106 G CA 0.420 45.514 45.100 -0.011 0.000 0.628 106 G HN 0.409 nan 8.290 nan 0.000 0.531 107 L N 1.249 122.455 121.223 -0.028 0.000 2.633 107 L HA 0.340 4.680 4.340 -0.000 0.000 0.235 107 L C 1.587 178.511 176.870 0.090 0.000 1.163 107 L CA 0.737 55.577 54.840 0.000 0.000 0.859 107 L CB -0.718 41.301 42.059 -0.067 0.000 0.973 107 L HN 0.530 nan 8.230 nan 0.000 0.451 108 G N -0.347 108.508 108.800 0.091 0.000 2.658 108 G HA2 0.608 4.568 3.960 -0.000 0.000 0.292 108 G HA3 0.608 4.568 3.960 -0.000 0.000 0.292 108 G C -1.586 173.445 174.900 0.218 0.000 1.320 108 G CA -0.414 44.827 45.100 0.235 0.000 0.933 108 G HN -0.085 nan 8.290 nan 0.000 0.476 109 I N -0.146 120.585 120.570 0.268 0.000 2.569 109 I HA 0.698 4.868 4.170 -0.000 0.000 0.296 109 I C -0.332 175.865 176.117 0.133 0.000 1.028 109 I CA -1.367 60.044 61.300 0.185 0.000 1.082 109 I CB 2.125 40.255 38.000 0.216 0.000 1.264 109 I HN 0.585 nan 8.210 nan 0.000 0.429 110 A N 8.674 131.553 122.820 0.099 0.000 2.786 110 A HA 0.515 4.835 4.320 -0.000 0.000 0.346 110 A C -0.168 177.449 177.584 0.055 0.000 1.265 110 A CA -0.551 51.532 52.037 0.077 0.000 0.858 110 A CB -0.349 18.697 19.000 0.077 0.000 1.118 110 A HN 0.682 nan 8.150 nan 0.000 0.482 111 I N 1.553 122.141 120.570 0.031 0.000 2.932 111 I HA 0.178 4.348 4.170 -0.000 0.000 0.295 111 I C -0.054 176.086 176.117 0.038 0.000 1.227 111 I CA 0.677 61.986 61.300 0.016 0.000 1.429 111 I CB 0.335 38.315 38.000 -0.034 0.000 1.339 111 I HN 0.627 nan 8.210 nan 0.000 0.589 112 L N 2.538 123.793 121.223 0.054 0.000 2.666 112 L HA 0.460 4.799 4.340 -0.000 0.000 0.259 112 L C -0.586 176.351 176.870 0.112 0.000 0.919 112 L CA -0.548 54.345 54.840 0.089 0.000 0.927 112 L CB 1.451 43.560 42.059 0.083 0.000 1.423 112 L HN 0.424 nan 8.230 nan 0.000 0.426 113 S N 0.934 116.733 115.700 0.165 0.000 2.592 113 S HA 0.856 5.326 4.470 -0.000 0.000 0.271 113 S C 0.015 174.670 174.600 0.092 0.000 1.326 113 S CA 0.689 58.994 58.200 0.175 0.000 1.024 113 S CB 0.675 64.011 63.200 0.226 0.000 0.921 113 S HN 1.365 nan 8.310 nan 0.000 0.527 114 T N -0.271 114.321 114.554 0.064 0.000 2.739 114 T HA 0.368 4.718 4.350 -0.000 0.000 0.303 114 T C 1.048 175.751 174.700 0.006 0.000 1.389 114 T CA 0.031 62.143 62.100 0.020 0.000 1.001 114 T CB 0.523 69.405 68.868 0.024 0.000 1.436 114 T HN 0.639 nan 8.240 nan 0.000 0.500 115 S N 0.149 115.840 115.700 -0.014 0.000 2.419 115 S HA 0.047 4.517 4.470 -0.000 0.000 0.233 115 S C 0.881 175.481 174.600 -0.000 0.000 1.016 115 S CA 0.562 58.752 58.200 -0.017 0.000 0.974 115 S CB -0.613 62.571 63.200 -0.027 0.000 0.786 115 S HN 0.722 nan 8.310 nan 0.000 0.492 116 K N 2.216 122.621 120.400 0.009 0.000 2.805 116 K HA 0.499 4.819 4.320 -0.000 0.000 0.227 116 K C 0.406 177.024 176.600 0.030 0.000 1.207 116 K CA 0.064 56.361 56.287 0.017 0.000 1.153 116 K CB 0.292 32.800 32.500 0.014 0.000 1.688 116 K HN 0.479 nan 8.250 nan 0.000 0.467 117 G N -0.180 108.644 108.800 0.040 0.000 2.814 117 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.677 117 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.677 117 G C -0.282 174.664 174.900 0.076 0.000 1.429 117 G CA -1.056 44.080 45.100 0.060 0.000 0.868 117 G HN 0.138 nan 8.290 nan 0.000 0.553 118 V N 2.645 122.615 119.914 0.094 0.000 2.157 118 V HA 0.249 4.369 4.120 -0.000 0.000 0.241 118 V C 1.641 177.767 176.094 0.053 0.000 1.349 118 V CA 0.165 62.520 62.300 0.091 0.000 1.319 118 V CB -1.131 30.730 31.823 0.063 0.000 1.421 118 V HN 0.580 nan 8.190 nan 0.000 0.501 119 L N 2.801 124.057 121.223 0.054 0.000 2.553 119 L HA 0.500 4.840 4.340 -0.000 0.000 0.185 119 L C 1.036 177.933 176.870 0.045 0.000 1.137 119 L CA -0.078 54.789 54.840 0.045 0.000 0.919 119 L CB 0.083 42.167 42.059 0.043 0.000 1.560 119 L HN 0.612 nan 8.230 nan 0.000 0.515 120 T N -4.290 110.293 114.554 0.047 0.000 2.831 120 T HA 0.185 4.535 4.350 -0.000 0.000 0.287 120 T C 0.463 175.195 174.700 0.053 0.000 1.070 120 T CA -0.252 61.880 62.100 0.053 0.000 1.010 120 T CB 1.495 70.401 68.868 0.064 0.000 1.264 120 T HN 0.676 nan 8.240 nan 0.000 0.532 121 D N 0.781 121.217 120.400 0.059 0.000 2.133 121 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 121 D C 1.787 178.114 176.300 0.045 0.000 0.997 121 D CA 1.295 55.326 54.000 0.053 0.000 0.840 121 D CB -0.262 40.573 40.800 0.057 0.000 0.947 121 D HN 0.610 nan 8.370 nan 0.000 0.452 122 R N 0.399 120.927 120.500 0.046 0.000 2.075 122 R HA 0.051 4.391 4.340 -0.000 0.000 0.226 122 R C 2.584 178.905 176.300 0.035 0.000 1.114 122 R CA 0.998 57.121 56.100 0.038 0.000 0.972 122 R CB -0.082 30.241 30.300 0.038 0.000 0.869 122 R HN 0.314 nan 8.270 nan 0.000 0.437 123 E N 0.690 120.913 120.200 0.039 0.000 2.085 123 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 123 E C 1.998 178.617 176.600 0.032 0.000 0.994 123 E CA 1.292 57.713 56.400 0.035 0.000 0.801 123 E CB -0.102 29.621 29.700 0.039 0.000 0.743 123 E HN 0.356 nan 8.360 nan 0.000 0.453 124 A N 1.486 124.327 122.820 0.035 0.000 1.872 124 A HA -0.161 4.159 4.320 -0.000 0.000 0.214 124 A C 2.122 179.722 177.584 0.027 0.000 1.187 124 A CA 1.327 53.383 52.037 0.032 0.000 0.614 124 A CB -0.419 18.603 19.000 0.037 0.000 0.826 124 A HN 0.053 nan 8.150 nan 0.000 0.442 125 R N -0.274 120.243 120.500 0.028 0.000 2.083 125 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 125 R C 2.309 178.621 176.300 0.020 0.000 1.137 125 R CA 2.054 58.168 56.100 0.023 0.000 0.951 125 R CB -0.227 30.086 30.300 0.023 0.000 0.851 125 R HN 0.548 nan 8.270 nan 0.000 0.434 126 K N -0.098 120.314 120.400 0.021 0.000 2.025 126 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 126 K C 1.811 178.421 176.600 0.017 0.000 1.049 126 K CA 0.829 57.127 56.287 0.018 0.000 0.933 126 K CB 0.013 32.525 32.500 0.019 0.000 0.714 126 K HN 0.150 nan 8.250 nan 0.000 0.438 127 L N 0.961 122.195 121.223 0.019 0.000 2.549 127 L HA -0.000 4.340 4.340 -0.000 0.000 0.229 127 L C 0.573 177.452 176.870 0.015 0.000 1.158 127 L CA 1.649 56.500 54.840 0.017 0.000 0.842 127 L CB -1.189 40.882 42.059 0.020 0.000 0.952 127 L HN 0.597 nan 8.230 nan 0.000 0.452 128 G N 0.653 109.462 108.800 0.015 0.000 2.351 128 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.297 128 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.297 128 G C 0.066 174.974 174.900 0.012 0.000 1.054 128 G CA 0.537 45.645 45.100 0.013 0.000 1.123 128 G HN 0.439 nan 8.290 nan 0.000 0.512 129 V N -2.755 117.169 119.914 0.015 0.000 3.181 129 V HA 1.087 5.207 4.120 -0.000 0.000 0.307 129 V C 0.610 176.716 176.094 0.019 0.000 1.310 129 V CA -0.135 62.173 62.300 0.013 0.000 1.067 129 V CB 1.557 33.387 31.823 0.011 0.000 1.081 129 V HN 1.581 nan 8.190 nan 0.000 0.453 130 G N -1.954 106.855 108.800 0.016 0.000 3.135 130 G HA2 1.017 4.977 3.960 -0.000 0.000 0.278 130 G HA3 1.017 4.977 3.960 -0.000 0.000 0.278 130 G C -0.153 174.758 174.900 0.019 0.000 1.302 130 G CA -0.180 44.936 45.100 0.026 0.000 0.880 130 G HN 2.245 nan 8.290 nan 0.000 0.574 131 G N -1.399 107.424 108.800 0.037 0.000 2.357 131 G HA2 0.297 4.257 3.960 -0.000 0.000 0.289 131 G HA3 0.297 4.257 3.960 -0.000 0.000 0.289 131 G C -0.861 174.126 174.900 0.144 0.000 1.302 131 G CA -0.141 44.973 45.100 0.023 0.000 0.936 131 G HN 0.785 nan 8.290 nan 0.000 0.513 132 E N 0.354 120.670 120.200 0.193 0.000 2.481 132 E HA 0.086 4.436 4.350 -0.000 0.000 0.240 132 E C 0.757 177.480 176.600 0.205 0.000 1.193 132 E CA -0.306 56.318 56.400 0.373 0.000 0.955 132 E CB -0.098 29.827 29.700 0.374 0.000 1.006 132 E HN 0.504 nan 8.360 nan 0.000 0.483 133 L N 7.213 128.535 121.223 0.165 0.000 2.774 133 L HA -0.106 4.234 4.340 -0.000 0.000 0.284 133 L C 0.970 177.891 176.870 0.085 0.000 1.149 133 L CA -0.433 54.468 54.840 0.102 0.000 1.069 133 L CB 0.094 42.199 42.059 0.075 0.000 1.407 133 L HN 0.781 nan 8.230 nan 0.000 0.460 134 I N 3.514 124.141 120.570 0.095 0.000 2.179 134 I HA -0.159 4.011 4.170 -0.000 0.000 0.242 134 I C 1.090 177.227 176.117 0.034 0.000 1.088 134 I CA 1.113 62.464 61.300 0.086 0.000 1.357 134 I CB -1.023 37.040 38.000 0.105 0.000 1.051 134 I HN 0.820 nan 8.210 nan 0.000 0.409 135 C N -0.594 118.716 119.300 0.017 0.000 3.176 135 C HA 0.521 4.981 4.460 -0.000 0.000 0.343 135 C C -0.907 174.088 174.990 0.009 0.000 1.332 135 C CA -1.180 57.834 59.018 -0.006 0.000 1.200 135 C CB 1.130 28.837 27.740 -0.054 0.000 1.440 135 C HN 0.519 nan 8.230 nan 0.000 0.458 136 E N 1.199 121.414 120.200 0.024 0.000 2.187 136 E HA 0.795 5.145 4.350 -0.000 0.000 0.268 136 E C -1.134 175.488 176.600 0.036 0.000 0.896 136 E CA -0.725 55.731 56.400 0.093 0.000 0.766 136 E CB 2.037 31.861 29.700 0.208 0.000 1.142 136 E HN 0.794 nan 8.360 nan 0.000 0.408 137 V N 3.570 123.495 119.914 0.018 0.000 2.876 137 V HA 0.651 4.771 4.120 -0.000 0.000 0.312 137 V C -0.502 175.625 176.094 0.056 0.000 1.085 137 V CA -0.685 61.493 62.300 -0.203 0.000 0.945 137 V CB 1.155 32.636 31.823 -0.570 0.000 1.017 137 V HN 0.931 nan 8.190 nan 0.000 0.428 138 W N 0.000 121.296 121.300 -0.007 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.531 57.345 0.309 0.000 1.226 138 W CB 0.000 29.600 29.460 0.233 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535