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 2pwn_1_A DATA FIRST_RESID 12 DATA SEQUENCE KKXSSELFTL TYGALVTQLC KDYENDEDVN KQLDRXGYNI GVRLIEDFLA DATA SEQUENCE RSNVGRCHDF RETADVIAKV AFKXYLGITP SITNWSPAGD EFSLILENNP DATA SEQUENCE LVDFVXXXXN HSALIYSNLL CGVLRGALEX VQXAVEAKFV QDTLKGDGVT DATA SEQUENCE EIRXRFIRRI ED 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.602 176.600 0.003 0.000 0.988 12 K CA 0.000 56.290 56.287 0.005 0.000 0.838 12 K CB 0.000 32.506 32.500 0.010 0.000 1.064 16 S N 1.323 117.093 115.700 0.116 0.000 2.527 16 S HA 0.042 4.511 4.470 -0.001 0.000 0.222 16 S C 1.395 176.123 174.600 0.213 0.000 0.985 16 S CA 1.170 59.489 58.200 0.199 0.000 0.921 16 S CB -0.349 62.972 63.200 0.202 0.000 0.772 16 S HN 0.749 nan 8.310 nan 0.000 0.529 17 E N 1.810 122.090 120.200 0.134 0.000 2.038 17 E HA -0.135 4.214 4.350 -0.001 0.000 0.195 17 E C 1.799 178.459 176.600 0.100 0.000 1.000 17 E CA 1.250 57.710 56.400 0.099 0.000 0.803 17 E CB -0.671 29.071 29.700 0.070 0.000 0.750 17 E HN 0.445 nan 8.360 nan 0.000 0.448 18 L N -0.032 121.259 121.223 0.114 0.000 2.131 18 L HA -0.045 4.294 4.340 -0.001 0.000 0.210 18 L C 2.110 179.068 176.870 0.147 0.000 1.092 18 L CA 1.644 56.549 54.840 0.109 0.000 0.759 18 L CB -0.823 41.297 42.059 0.102 0.000 0.903 18 L HN 0.304 nan 8.230 nan 0.000 0.435 19 F N 0.250 120.235 119.950 0.058 0.000 2.075 19 F HA -0.229 4.297 4.527 -0.001 0.000 0.297 19 F C 2.611 178.476 175.800 0.107 0.000 1.113 19 F CA 2.224 60.266 58.000 0.069 0.000 1.218 19 F CB -1.056 37.973 39.000 0.048 0.000 0.984 19 F HN 0.283 nan 8.300 nan 0.000 0.472 20 T N -0.732 113.691 114.554 -0.218 0.000 2.821 20 T HA -0.164 4.185 4.350 -0.001 0.000 0.267 20 T C 2.195 176.850 174.700 -0.074 0.000 1.046 20 T CA 1.646 63.597 62.100 -0.248 0.000 1.139 20 T CB -1.050 67.795 68.868 -0.037 0.000 0.871 20 T HN 0.408 nan 8.240 nan 0.000 0.454 21 L N 0.857 122.068 121.223 -0.020 0.000 2.093 21 L HA -0.056 4.283 4.340 -0.001 0.000 0.208 21 L C 3.146 180.009 176.870 -0.011 0.000 1.085 21 L CA 1.518 56.360 54.840 0.004 0.000 0.755 21 L CB -1.074 40.996 42.059 0.018 0.000 0.904 21 L HN 0.330 nan 8.230 nan 0.000 0.435 22 T N -1.433 113.112 114.554 -0.016 0.000 2.777 22 T HA -0.229 4.120 4.350 -0.001 0.000 0.266 22 T C 1.710 176.383 174.700 -0.044 0.000 1.040 22 T CA 1.179 63.274 62.100 -0.008 0.000 1.141 22 T CB -0.344 68.552 68.868 0.047 0.000 0.868 22 T HN 0.285 nan 8.240 nan 0.000 0.444 23 Y N 2.076 122.230 120.300 -0.243 0.000 2.224 23 Y HA -0.039 4.510 4.550 -0.001 0.000 0.289 23 Y C 2.445 178.233 175.900 -0.186 0.000 1.146 23 Y CA 1.121 59.059 58.100 -0.270 0.000 1.182 23 Y CB -0.805 37.364 38.460 -0.485 0.000 0.983 23 Y HN 0.182 nan 8.280 nan 0.000 0.524 24 G N -0.228 108.508 108.800 -0.107 0.000 2.440 24 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.218 24 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.218 24 G C 1.838 176.658 174.900 -0.134 0.000 1.154 24 G CA 0.999 46.065 45.100 -0.056 0.000 0.767 24 G HN 0.593 nan 8.290 nan 0.000 0.552 25 A N 0.406 123.160 122.820 -0.110 0.000 1.902 25 A HA 0.064 4.383 4.320 -0.001 0.000 0.217 25 A C 2.348 179.849 177.584 -0.139 0.000 1.181 25 A CA 1.717 53.698 52.037 -0.093 0.000 0.623 25 A CB -0.423 18.545 19.000 -0.053 0.000 0.818 25 A HN 0.485 nan 8.150 nan 0.000 0.443 26 L N -0.005 121.094 121.223 -0.207 0.000 2.017 26 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 26 L C 2.351 179.044 176.870 -0.296 0.000 1.073 26 L CA 2.090 56.790 54.840 -0.234 0.000 0.745 26 L CB -0.696 41.201 42.059 -0.270 0.000 0.894 26 L HN 0.136 nan 8.230 nan 0.000 0.432 27 V N -0.510 119.115 119.914 -0.481 0.000 2.343 27 V HA -0.294 3.825 4.120 -0.001 0.000 0.247 27 V C 2.501 178.447 176.094 -0.247 0.000 1.051 27 V CA 2.214 64.238 62.300 -0.459 0.000 1.036 27 V CB -1.068 30.327 31.823 -0.714 0.000 0.654 27 V HN 0.570 nan 8.190 nan 0.000 0.451 28 T N -0.755 113.689 114.554 -0.184 0.000 2.746 28 T HA -0.279 4.070 4.350 -0.001 0.000 0.267 28 T C 1.946 176.596 174.700 -0.083 0.000 1.039 28 T CA 1.927 63.963 62.100 -0.107 0.000 1.142 28 T CB -0.226 68.601 68.868 -0.067 0.000 0.866 28 T HN 0.435 nan 8.240 nan 0.000 0.444 29 Q N 0.840 120.587 119.800 -0.088 0.000 2.084 29 Q HA 0.046 4.385 4.340 -0.001 0.000 0.202 29 Q C 2.085 178.059 176.000 -0.044 0.000 0.978 29 Q CA 1.407 57.172 55.803 -0.062 0.000 0.844 29 Q CB -0.650 28.052 28.738 -0.061 0.000 0.898 29 Q HN 0.512 nan 8.270 nan 0.000 0.426 30 L N -0.744 120.458 121.223 -0.035 0.000 2.131 30 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 30 L C 2.445 179.377 176.870 0.104 0.000 1.092 30 L CA 0.837 55.722 54.840 0.074 0.000 0.759 30 L CB -0.451 41.645 42.059 0.061 0.000 0.903 30 L HN 0.371 nan 8.230 nan 0.000 0.435 31 C N -0.704 118.601 119.300 0.007 0.000 2.440 31 C HA -0.150 4.310 4.460 -0.001 0.000 0.278 31 C C 3.073 178.094 174.990 0.052 0.000 1.295 31 C CA 0.595 59.633 59.018 0.033 0.000 1.738 31 C CB -0.591 27.111 27.740 -0.064 0.000 1.987 31 C HN 0.400 nan 8.230 nan 0.000 0.492 32 K N 0.631 121.034 120.400 0.006 0.000 2.057 32 K HA -0.138 4.181 4.320 -0.001 0.000 0.207 32 K C 1.448 178.012 176.600 -0.061 0.000 1.049 32 K CA 1.781 58.059 56.287 -0.016 0.000 0.931 32 K CB -0.736 31.745 32.500 -0.032 0.000 0.714 32 K HN 0.608 nan 8.250 nan 0.000 0.440 33 D N -1.159 119.172 120.400 -0.115 0.000 2.178 33 D HA -0.052 4.588 4.640 -0.001 0.000 0.202 33 D C 1.501 177.505 176.300 -0.493 0.000 0.974 33 D CA 1.309 55.113 54.000 -0.327 0.000 0.841 33 D CB -0.040 40.484 40.800 -0.461 0.000 0.953 33 D HN 0.466 nan 8.370 nan 0.000 0.478 34 Y N 0.071 120.366 120.300 -0.009 0.000 2.581 34 Y HA 0.030 4.579 4.550 -0.001 0.000 0.271 34 Y C 0.904 176.811 175.900 0.011 0.000 1.100 34 Y CA 0.257 58.355 58.100 -0.002 0.000 1.281 34 Y CB 0.257 38.713 38.460 -0.007 0.000 1.237 34 Y HN -0.289 nan 8.280 nan 0.000 0.514 35 E N 1.409 121.701 120.200 0.153 0.000 2.450 35 E HA -0.297 4.052 4.350 -0.001 0.000 0.244 35 E C -0.461 176.204 176.600 0.109 0.000 1.226 35 E CA 0.918 57.386 56.400 0.114 0.000 0.720 35 E CB -2.410 27.326 29.700 0.059 0.000 1.254 35 E HN 0.640 nan 8.360 nan 0.000 0.399 36 N N -0.718 118.064 118.700 0.137 0.000 2.503 36 N HA 0.140 4.880 4.740 -0.001 0.000 0.287 36 N C -0.248 175.312 175.510 0.082 0.000 1.096 36 N CA -0.370 52.735 53.050 0.092 0.000 0.936 36 N CB 1.904 40.433 38.487 0.071 0.000 1.570 36 N HN -0.120 nan 8.380 nan 0.000 0.504 37 D N 1.346 121.796 120.400 0.084 0.000 2.178 37 D HA -0.127 4.512 4.640 -0.001 0.000 0.202 37 D C 1.325 177.627 176.300 0.003 0.000 0.974 37 D CA 1.156 55.199 54.000 0.071 0.000 0.841 37 D CB 0.208 41.078 40.800 0.117 0.000 0.953 37 D HN 0.601 nan 8.370 nan 0.000 0.478 38 E N 0.507 120.704 120.200 -0.005 0.000 2.153 38 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 38 E C 1.362 177.911 176.600 -0.085 0.000 0.988 38 E CA 0.893 57.274 56.400 -0.032 0.000 0.811 38 E CB -0.153 29.535 29.700 -0.019 0.000 0.746 38 E HN 0.320 nan 8.360 nan 0.000 0.466 39 D N -0.388 119.942 120.400 -0.116 0.000 2.144 39 D HA -0.072 4.567 4.640 -0.001 0.000 0.200 39 D C 2.008 178.056 176.300 -0.420 0.000 0.978 39 D CA 1.093 54.926 54.000 -0.279 0.000 0.833 39 D CB -0.290 40.332 40.800 -0.297 0.000 0.961 39 D HN 0.277 nan 8.370 nan 0.000 0.470 40 V N 1.703 121.464 119.914 -0.254 0.000 2.358 40 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 40 V C 2.038 178.036 176.094 -0.161 0.000 1.047 40 V CA 1.357 63.536 62.300 -0.201 0.000 1.035 40 V CB -0.477 31.299 31.823 -0.079 0.000 0.658 40 V HN 0.130 nan 8.190 nan 0.000 0.452 41 N N 0.410 119.044 118.700 -0.111 0.000 2.061 41 N HA -0.195 4.544 4.740 -0.001 0.000 0.193 41 N C 1.980 177.448 175.510 -0.071 0.000 1.030 41 N CA 1.883 54.892 53.050 -0.069 0.000 0.856 41 N CB -0.496 37.968 38.487 -0.037 0.000 1.023 41 N HN 0.423 nan 8.380 nan 0.000 0.424 42 K N 0.776 121.110 120.400 -0.111 0.000 2.097 42 K HA -0.063 4.256 4.320 -0.001 0.000 0.205 42 K C 2.079 178.610 176.600 -0.114 0.000 1.050 42 K CA 1.201 57.425 56.287 -0.105 0.000 0.938 42 K CB -0.333 32.089 32.500 -0.130 0.000 0.718 42 K HN 0.216 nan 8.250 nan 0.000 0.442 43 Q N 0.420 120.110 119.800 -0.183 0.000 2.079 43 Q HA 0.107 4.447 4.340 -0.001 0.000 0.200 43 Q C 2.134 178.102 176.000 -0.053 0.000 0.974 43 Q CA 1.969 57.688 55.803 -0.139 0.000 0.840 43 Q CB -0.398 28.213 28.738 -0.212 0.000 0.898 43 Q HN 0.533 nan 8.270 nan 0.000 0.430 44 L N 0.148 121.338 121.223 -0.054 0.000 2.012 44 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 44 L C 2.098 178.995 176.870 0.045 0.000 1.073 44 L CA 1.871 56.712 54.840 0.002 0.000 0.748 44 L CB -0.521 41.534 42.059 -0.007 0.000 0.891 44 L HN 0.347 nan 8.230 nan 0.000 0.431 45 D N -0.292 120.127 120.400 0.033 0.000 2.117 45 D HA -0.123 4.517 4.640 -0.001 0.000 0.197 45 D C 1.656 178.001 176.300 0.074 0.000 0.987 45 D CA 1.115 55.150 54.000 0.058 0.000 0.829 45 D CB 0.173 40.995 40.800 0.036 0.000 0.961 45 D HN 0.179 nan 8.370 nan 0.000 0.460 49 Y N 2.697 122.996 120.300 -0.002 0.000 2.128 49 Y HA -0.115 4.435 4.550 -0.001 0.000 0.284 49 Y C 2.533 178.427 175.900 -0.010 0.000 1.154 49 Y CA 2.636 60.731 58.100 -0.007 0.000 1.149 49 Y CB -0.096 38.361 38.460 -0.005 0.000 0.976 49 Y HN 0.217 nan 8.280 nan 0.000 0.505 50 N N 0.485 119.263 118.700 0.129 0.000 2.244 50 N HA -0.158 4.582 4.740 -0.001 0.000 0.183 50 N C 1.928 177.402 175.510 -0.059 0.000 1.016 50 N CA 1.745 54.818 53.050 0.038 0.000 0.866 50 N CB -0.357 38.189 38.487 0.099 0.000 0.980 50 N HN 0.470 nan 8.380 nan 0.000 0.430 51 I N 0.693 121.234 120.570 -0.049 0.000 2.202 51 I HA -0.154 4.015 4.170 -0.001 0.000 0.242 51 I C 2.460 178.488 176.117 -0.147 0.000 1.091 51 I CA 1.268 62.519 61.300 -0.081 0.000 1.368 51 I CB -0.619 37.347 38.000 -0.057 0.000 1.058 51 I HN 0.127 nan 8.210 nan 0.000 0.410 52 G N 0.815 109.506 108.800 -0.181 0.000 2.440 52 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.218 52 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.218 52 G C 1.756 176.519 174.900 -0.229 0.000 1.154 52 G CA 1.253 46.223 45.100 -0.217 0.000 0.767 52 G HN 0.402 nan 8.290 nan 0.000 0.552 53 V N -0.879 118.857 119.914 -0.298 0.000 2.594 53 V HA -0.045 4.075 4.120 -0.001 0.000 0.253 53 V C 2.507 178.525 176.094 -0.128 0.000 1.069 53 V CA 1.871 64.027 62.300 -0.240 0.000 1.082 53 V CB -0.483 31.164 31.823 -0.293 0.000 0.680 53 V HN 0.377 nan 8.190 nan 0.000 0.469 54 R N -0.246 120.186 120.500 -0.114 0.000 2.090 54 R HA 0.217 4.557 4.340 -0.001 0.000 0.219 54 R C 2.244 178.498 176.300 -0.076 0.000 1.100 54 R CA 1.078 57.134 56.100 -0.073 0.000 0.991 54 R CB -0.720 29.544 30.300 -0.060 0.000 0.893 54 R HN 0.473 nan 8.270 nan 0.000 0.443 55 L N 1.862 123.007 121.223 -0.131 0.000 2.042 55 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 55 L C 2.242 179.077 176.870 -0.060 0.000 1.076 55 L CA 1.352 56.081 54.840 -0.184 0.000 0.749 55 L CB -0.555 41.297 42.059 -0.346 0.000 0.893 55 L HN 0.066 nan 8.230 nan 0.000 0.432 56 I N -0.256 120.293 120.570 -0.035 0.000 2.248 56 I HA -0.283 3.886 4.170 -0.001 0.000 0.248 56 I C 2.248 178.447 176.117 0.137 0.000 1.107 56 I CA 1.559 62.903 61.300 0.074 0.000 1.373 56 I CB -0.422 37.593 38.000 0.026 0.000 1.055 56 I HN 0.367 nan 8.210 nan 0.000 0.418 57 E N -0.088 120.153 120.200 0.069 0.000 2.106 57 E HA -0.245 4.104 4.350 -0.001 0.000 0.192 57 E C 1.864 178.512 176.600 0.081 0.000 0.984 57 E CA 1.462 57.901 56.400 0.065 0.000 0.806 57 E CB -0.578 29.140 29.700 0.030 0.000 0.750 57 E HN 0.651 nan 8.360 nan 0.000 0.458 58 D N -0.071 120.386 120.400 0.095 0.000 2.097 58 D HA -0.176 4.463 4.640 -0.001 0.000 0.195 58 D C 1.789 178.201 176.300 0.186 0.000 0.989 58 D CA 0.765 54.840 54.000 0.125 0.000 0.827 58 D CB -0.171 40.715 40.800 0.143 0.000 0.966 58 D HN 0.077 nan 8.370 nan 0.000 0.456 59 F N 0.789 120.827 119.950 0.147 0.000 2.075 59 F HA -0.060 4.467 4.527 -0.001 0.000 0.297 59 F C 1.958 177.805 175.800 0.079 0.000 1.113 59 F CA 1.292 59.393 58.000 0.168 0.000 1.218 59 F CB -0.375 38.751 39.000 0.210 0.000 0.984 59 F HN -0.008 nan 8.300 nan 0.000 0.472 60 L N -0.098 121.183 121.223 0.097 0.000 2.127 60 L HA -0.224 4.115 4.340 -0.001 0.000 0.211 60 L C 2.631 179.441 176.870 -0.099 0.000 1.089 60 L CA 1.148 55.979 54.840 -0.014 0.000 0.757 60 L CB -1.161 40.952 42.059 0.089 0.000 0.899 60 L HN 0.275 nan 8.230 nan 0.000 0.434 61 A N -0.292 122.490 122.820 -0.063 0.000 2.067 61 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 61 A C 2.057 179.571 177.584 -0.117 0.000 1.156 61 A CA 0.812 52.809 52.037 -0.066 0.000 0.683 61 A CB -0.198 18.788 19.000 -0.024 0.000 0.808 61 A HN 0.352 nan 8.150 nan 0.000 0.455 62 R N -0.084 120.297 120.500 -0.198 0.000 2.507 62 R HA 0.181 4.520 4.340 -0.001 0.000 0.298 62 R C -0.150 175.932 176.300 -0.363 0.000 0.999 62 R CA 0.604 56.568 56.100 -0.228 0.000 1.082 62 R CB 0.258 30.449 30.300 -0.182 0.000 1.246 62 R HN 0.567 nan 8.270 nan 0.000 0.553 63 S N -1.353 114.097 115.700 -0.417 0.000 2.697 63 S HA 0.328 4.797 4.470 -0.001 0.000 0.289 63 S C -0.256 174.213 174.600 -0.219 0.000 1.149 63 S CA -0.972 56.976 58.200 -0.420 0.000 0.850 63 S CB 1.598 64.302 63.200 -0.825 0.000 1.151 63 S HN 0.106 nan 8.310 nan 0.000 0.491 64 N N 0.086 118.702 118.700 -0.141 0.000 2.275 64 N HA 0.190 4.929 4.740 -0.001 0.000 0.236 64 N C 1.150 176.640 175.510 -0.034 0.000 1.154 64 N CA 0.263 53.269 53.050 -0.073 0.000 0.866 64 N CB 0.968 39.422 38.487 -0.055 0.000 1.093 64 N HN 0.536 nan 8.380 nan 0.000 0.515 65 V N -2.464 117.441 119.914 -0.016 0.000 2.951 65 V HA 0.322 4.441 4.120 -0.001 0.000 0.255 65 V C 1.421 177.537 176.094 0.035 0.000 1.088 65 V CA 0.831 63.152 62.300 0.035 0.000 1.109 65 V CB -1.108 30.782 31.823 0.110 0.000 0.724 65 V HN 0.286 nan 8.190 nan 0.000 0.471 66 G N 1.373 110.187 108.800 0.024 0.000 2.574 66 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.286 66 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.286 66 G C 0.412 175.346 174.900 0.058 0.000 1.212 66 G CA 0.534 45.652 45.100 0.030 0.000 0.979 66 G HN 0.547 nan 8.290 nan 0.000 0.557 67 R N 1.086 121.622 120.500 0.060 0.000 3.351 67 R HA 0.299 4.639 4.340 -0.001 0.000 0.296 67 R C 0.886 177.259 176.300 0.121 0.000 1.427 67 R CA 0.569 56.722 56.100 0.090 0.000 1.257 67 R CB -1.207 29.141 30.300 0.080 0.000 1.378 67 R HN 0.813 nan 8.270 nan 0.000 0.610 68 C N -0.233 119.128 119.300 0.101 0.000 2.351 68 C HA 0.558 5.018 4.460 -0.001 0.000 0.359 68 C C 1.081 176.155 174.990 0.140 0.000 1.193 68 C CA -0.785 58.265 59.018 0.054 0.000 2.270 68 C CB 1.065 28.808 27.740 0.005 0.000 2.369 68 C HN 0.714 nan 8.230 nan 0.000 0.553 69 H N -1.218 117.902 119.070 0.084 0.000 3.074 69 H HA 0.341 4.896 4.556 -0.001 0.000 0.227 69 H C -1.323 174.062 175.328 0.096 0.000 1.365 69 H CA -0.091 56.028 56.048 0.118 0.000 1.078 69 H CB -0.558 29.280 29.762 0.127 0.000 2.347 69 H HN 0.786 nan 8.280 nan 0.000 0.567 70 D N 0.659 121.031 120.400 -0.046 0.000 2.198 70 D HA 0.116 4.756 4.640 -0.001 0.000 0.245 70 D C 0.572 176.916 176.300 0.073 0.000 1.079 70 D CA -0.688 53.282 54.000 -0.050 0.000 0.854 70 D CB 0.884 41.616 40.800 -0.114 0.000 1.148 70 D HN 0.082 nan 8.370 nan 0.000 0.456 71 F N 3.653 123.530 119.950 -0.122 0.000 2.206 71 F HA 0.105 4.632 4.527 -0.001 0.000 0.298 71 F C 2.169 178.010 175.800 0.069 0.000 1.090 71 F CA 1.017 59.008 58.000 -0.015 0.000 1.323 71 F CB -0.013 38.914 39.000 -0.122 0.000 1.028 71 F HN 0.425 nan 8.300 nan 0.000 0.492 72 R N 0.358 120.843 120.500 -0.024 0.000 2.075 72 R HA -0.175 4.164 4.340 -0.001 0.000 0.232 72 R C 2.348 178.552 176.300 -0.161 0.000 1.126 72 R CA 1.701 57.694 56.100 -0.180 0.000 0.963 72 R CB -0.458 29.625 30.300 -0.362 0.000 0.858 72 R HN 0.418 nan 8.270 nan 0.000 0.435 73 E N -0.638 119.497 120.200 -0.109 0.000 2.077 73 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 73 E C 1.346 177.908 176.600 -0.063 0.000 0.989 73 E CA 1.776 58.130 56.400 -0.076 0.000 0.800 73 E CB 0.054 29.725 29.700 -0.049 0.000 0.746 73 E HN 0.313 nan 8.360 nan 0.000 0.452 74 T N 0.701 115.224 114.554 -0.052 0.000 2.746 74 T HA -0.155 4.194 4.350 -0.001 0.000 0.267 74 T C 1.855 176.485 174.700 -0.118 0.000 1.039 74 T CA 1.364 63.452 62.100 -0.020 0.000 1.142 74 T CB -0.348 68.574 68.868 0.091 0.000 0.866 74 T HN 0.358 nan 8.240 nan 0.000 0.444 75 A N 2.125 124.733 122.820 -0.354 0.000 1.883 75 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 75 A C 2.149 179.555 177.584 -0.296 0.000 1.186 75 A CA 1.919 53.581 52.037 -0.624 0.000 0.624 75 A CB -0.727 17.417 19.000 -1.426 0.000 0.822 75 A HN 0.384 nan 8.150 nan 0.000 0.444 76 D N -0.344 119.943 120.400 -0.189 0.000 2.117 76 D HA -0.099 4.540 4.640 -0.001 0.000 0.197 76 D C 2.139 178.421 176.300 -0.030 0.000 0.987 76 D CA 1.550 55.495 54.000 -0.092 0.000 0.829 76 D CB -0.438 40.322 40.800 -0.066 0.000 0.961 76 D HN 0.239 nan 8.370 nan 0.000 0.460 77 V N 1.442 121.354 119.914 -0.003 0.000 2.307 77 V HA -0.208 3.911 4.120 -0.001 0.000 0.245 77 V C 2.599 178.730 176.094 0.061 0.000 1.045 77 V CA 1.043 63.387 62.300 0.074 0.000 1.024 77 V CB -0.372 31.528 31.823 0.128 0.000 0.651 77 V HN 0.157 nan 8.190 nan 0.000 0.449 78 I N 0.517 121.102 120.570 0.024 0.000 2.151 78 I HA -0.299 3.871 4.170 -0.001 0.000 0.243 78 I C 2.596 178.828 176.117 0.192 0.000 1.080 78 I CA 1.844 63.196 61.300 0.087 0.000 1.339 78 I CB -0.505 37.578 38.000 0.138 0.000 1.039 78 I HN 0.314 nan 8.210 nan 0.000 0.409 79 A N 0.262 123.115 122.820 0.056 0.000 1.930 79 A HA -0.107 4.212 4.320 -0.001 0.000 0.215 79 A C 2.224 179.823 177.584 0.024 0.000 1.176 79 A CA 1.209 53.227 52.037 -0.032 0.000 0.632 79 A CB -0.182 18.753 19.000 -0.109 0.000 0.819 79 A HN 0.332 nan 8.150 nan 0.000 0.445 80 K N -1.068 119.355 120.400 0.038 0.000 2.352 80 K HA 0.229 4.548 4.320 -0.001 0.000 0.194 80 K C 1.162 177.805 176.600 0.071 0.000 1.038 80 K CA 0.724 57.035 56.287 0.039 0.000 1.023 80 K CB 0.589 33.099 32.500 0.017 0.000 0.840 80 K HN 0.314 nan 8.250 nan 0.000 0.519 81 V N -0.124 119.858 119.914 0.114 0.000 2.950 81 V HA 0.114 4.233 4.120 -0.001 0.000 0.231 81 V C 1.951 178.144 176.094 0.165 0.000 1.205 81 V CA 1.046 63.437 62.300 0.153 0.000 1.239 81 V CB -0.039 31.932 31.823 0.247 0.000 1.050 81 V HN 0.154 nan 8.190 nan 0.000 0.498 82 A N -0.139 122.769 122.820 0.147 0.000 1.873 82 A HA -0.122 4.197 4.320 -0.001 0.000 0.215 82 A C 2.021 179.642 177.584 0.062 0.000 1.186 82 A CA 1.767 53.816 52.037 0.021 0.000 0.616 82 A CB -0.724 18.124 19.000 -0.253 0.000 0.823 82 A HN 0.413 nan 8.150 nan 0.000 0.442 83 F N 0.310 120.265 119.950 0.008 0.000 2.134 83 F HA -0.023 4.503 4.527 -0.002 0.000 0.299 83 F C 1.535 177.339 175.800 0.007 0.000 1.097 83 F CA 1.618 59.633 58.000 0.025 0.000 1.264 83 F CB -0.188 38.822 39.000 0.015 0.000 1.001 83 F HN 0.107 nan 8.300 nan 0.000 0.479 87 L N -1.071 120.143 121.223 -0.015 0.000 3.039 87 L HA 0.495 4.834 4.340 -0.001 0.000 0.269 87 L C 1.436 178.340 176.870 0.056 0.000 1.169 87 L CA 0.618 55.456 54.840 -0.003 0.000 0.986 87 L CB 1.254 43.333 42.059 0.034 0.000 1.377 87 L HN 0.297 nan 8.230 nan 0.000 0.575 88 G N 2.162 110.989 108.800 0.046 0.000 2.160 88 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.251 88 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.251 88 G C 0.157 175.106 174.900 0.081 0.000 1.008 88 G CA 0.811 45.942 45.100 0.051 0.000 0.724 88 G HN 0.474 nan 8.290 nan 0.000 0.514 89 I N -3.978 116.669 120.570 0.128 0.000 3.042 89 I HA 0.874 5.043 4.170 -0.001 0.000 0.310 89 I C -0.433 175.767 176.117 0.138 0.000 1.117 89 I CA -1.236 60.143 61.300 0.132 0.000 1.003 89 I CB 2.397 40.493 38.000 0.161 0.000 1.228 89 I HN -0.094 nan 8.210 nan 0.000 0.443 90 T N 3.749 118.341 114.554 0.063 0.000 2.934 90 T HA 0.451 4.800 4.350 -0.001 0.000 0.328 90 T C -2.487 172.172 174.700 -0.069 0.000 1.068 90 T CA -0.885 61.222 62.100 0.011 0.000 1.018 90 T CB 0.928 69.802 68.868 0.011 0.000 1.009 90 T HN 0.524 nan 8.240 nan 0.000 0.471 91 P HA 0.335 nan 4.420 nan 0.000 0.274 91 P C -0.393 176.812 177.300 -0.158 0.000 1.231 91 P CA -0.450 62.508 63.100 -0.237 0.000 0.790 91 P CB 0.697 32.096 31.700 -0.502 0.000 0.951 92 S N 0.881 116.514 115.700 -0.112 0.000 2.601 92 S HA 0.383 4.852 4.470 -0.001 0.000 0.271 92 S C 0.522 175.073 174.600 -0.082 0.000 1.305 92 S CA -0.448 57.707 58.200 -0.075 0.000 1.022 92 S CB 0.140 63.313 63.200 -0.046 0.000 0.940 92 S HN 0.292 nan 8.310 nan 0.000 0.525 93 I N 1.871 122.407 120.570 -0.056 0.000 2.354 93 I HA 0.504 4.673 4.170 -0.001 0.000 0.292 93 I C 0.427 176.524 176.117 -0.034 0.000 0.989 93 I CA 0.038 61.303 61.300 -0.058 0.000 1.188 93 I CB 1.841 39.790 38.000 -0.085 0.000 1.342 93 I HN 0.575 nan 8.210 nan 0.000 0.457 94 T N 3.408 117.910 114.554 -0.087 0.000 2.665 94 T HA 0.284 4.634 4.350 -0.001 0.000 0.303 94 T C -0.430 174.195 174.700 -0.125 0.000 1.334 94 T CA -0.538 61.533 62.100 -0.049 0.000 1.011 94 T CB 1.115 69.976 68.868 -0.013 0.000 1.573 94 T HN 0.614 nan 8.240 nan 0.000 0.492 95 N N 0.631 119.322 118.700 -0.016 0.000 2.686 95 N HA -0.147 4.592 4.740 -0.001 0.000 0.261 95 N C -1.119 174.391 175.510 0.000 0.000 1.001 95 N CA 0.666 53.722 53.050 0.009 0.000 0.764 95 N CB -1.206 37.272 38.487 -0.016 0.000 0.898 95 N HN 0.506 nan 8.380 nan 0.000 0.544 96 W N 0.987 122.344 121.300 0.095 0.000 2.223 96 W HA 0.086 4.745 4.660 -0.002 0.000 0.334 96 W C 1.300 177.876 176.519 0.096 0.000 1.334 96 W CA 0.108 57.525 57.345 0.120 0.000 1.246 96 W CB 0.321 29.828 29.460 0.078 0.000 1.184 96 W HN 0.313 nan 8.180 nan 0.000 0.563 97 S N 3.422 119.348 115.700 0.377 0.000 2.584 97 S HA 0.146 4.616 4.470 -0.001 0.000 0.270 97 S C -1.569 173.177 174.600 0.244 0.000 1.346 97 S CA -1.038 57.314 58.200 0.252 0.000 1.018 97 S CB 0.932 64.263 63.200 0.217 0.000 0.899 97 S HN 0.326 nan 8.310 nan 0.000 0.542 98 P HA -0.090 nan 4.420 nan 0.000 0.215 98 P C 1.518 178.881 177.300 0.105 0.000 1.157 98 P CA 1.920 65.086 63.100 0.110 0.000 0.874 98 P CB -0.293 31.454 31.700 0.078 0.000 0.790 99 A N -1.046 121.845 122.820 0.118 0.000 2.121 99 A HA 0.228 4.548 4.320 -0.001 0.000 0.218 99 A C 1.791 179.458 177.584 0.138 0.000 1.154 99 A CA 1.310 53.411 52.037 0.108 0.000 0.679 99 A CB -1.502 17.562 19.000 0.105 0.000 0.795 99 A HN 0.294 nan 8.150 nan 0.000 0.458 100 G N 0.023 108.962 108.800 0.231 0.000 2.143 100 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.248 100 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.248 100 G C 0.297 175.505 174.900 0.513 0.000 0.991 100 G CA 0.906 46.198 45.100 0.320 0.000 0.689 100 G HN 0.859 nan 8.290 nan 0.000 0.522 101 D N -0.346 120.307 120.400 0.423 0.000 2.398 101 D HA 0.184 4.823 4.640 -0.001 0.000 0.210 101 D C 0.516 177.070 176.300 0.423 0.000 1.094 101 D CA 0.372 54.570 54.000 0.331 0.000 0.839 101 D CB 0.373 41.282 40.800 0.183 0.000 0.963 101 D HN 0.572 nan 8.370 nan 0.000 0.506 102 E N -0.229 120.275 120.200 0.507 0.000 2.331 102 E HA 0.502 4.851 4.350 -0.001 0.000 0.275 102 E C -1.108 175.566 176.600 0.124 0.000 0.895 102 E CA -0.955 55.626 56.400 0.301 0.000 0.753 102 E CB 2.231 31.998 29.700 0.112 0.000 1.216 102 E HN 0.145 nan 8.360 nan 0.000 0.434 103 F N -1.441 118.310 119.950 -0.331 0.000 2.715 103 F HA 0.764 5.290 4.527 -0.001 0.000 0.318 103 F C -0.978 174.551 175.800 -0.452 0.000 1.141 103 F CA -0.887 56.650 58.000 -0.771 0.000 0.950 103 F CB 1.417 39.341 39.000 -1.793 0.000 1.374 103 F HN 0.169 nan 8.300 nan 0.000 0.477 104 S N 1.199 116.699 115.700 -0.334 0.000 2.513 104 S HA 0.704 5.173 4.470 -0.001 0.000 0.299 104 S C -0.977 173.540 174.600 -0.139 0.000 1.087 104 S CA -0.743 57.280 58.200 -0.295 0.000 1.012 104 S CB 1.602 64.689 63.200 -0.190 0.000 1.044 104 S HN 0.610 nan 8.310 nan 0.000 0.485 105 L N 3.469 124.572 121.223 -0.201 0.000 2.257 105 L HA 0.489 4.829 4.340 -0.001 0.000 0.290 105 L C -0.752 176.011 176.870 -0.177 0.000 1.044 105 L CA -0.533 54.198 54.840 -0.181 0.000 0.810 105 L CB 0.522 42.419 42.059 -0.269 0.000 1.193 105 L HN 0.405 nan 8.230 nan 0.000 0.425 106 I N 5.226 125.714 120.570 -0.137 0.000 2.354 106 I HA 0.431 4.600 4.170 -0.001 0.000 0.292 106 I C -0.072 175.993 176.117 -0.088 0.000 0.989 106 I CA -0.344 60.902 61.300 -0.091 0.000 1.188 106 I CB 1.599 39.564 38.000 -0.058 0.000 1.342 106 I HN 0.486 nan 8.210 nan 0.000 0.457 107 L N 5.266 126.460 121.223 -0.047 0.000 2.346 107 L HA 0.393 4.732 4.340 -0.001 0.000 0.274 107 L C 0.905 177.784 176.870 0.016 0.000 1.007 107 L CA -0.531 54.300 54.840 -0.014 0.000 0.818 107 L CB 2.043 44.117 42.059 0.026 0.000 1.284 107 L HN 0.401 nan 8.230 nan 0.000 0.424 108 E N 0.941 121.152 120.200 0.017 0.000 2.435 108 E HA -0.015 4.335 4.350 -0.001 0.000 0.195 108 E C -0.421 176.198 176.600 0.032 0.000 1.029 108 E CA 0.332 56.744 56.400 0.021 0.000 0.865 108 E CB 0.073 29.782 29.700 0.014 0.000 0.833 108 E HN 0.662 nan 8.360 nan 0.000 0.510 109 N N -1.214 117.514 118.700 0.046 0.000 3.387 109 N HA 0.137 4.876 4.740 -0.001 0.000 0.322 109 N C -0.997 174.561 175.510 0.081 0.000 1.588 109 N CA -0.891 52.190 53.050 0.052 0.000 0.778 109 N CB 0.192 38.705 38.487 0.043 0.000 1.883 109 N HN -0.243 nan 8.380 nan 0.000 0.628 110 N N 0.429 119.176 118.700 0.079 0.000 2.422 110 N HA 0.313 5.052 4.740 -0.001 0.000 0.266 110 N C -1.762 173.829 175.510 0.134 0.000 1.007 110 N CA -1.795 51.325 53.050 0.117 0.000 0.941 110 N CB 1.090 39.622 38.487 0.075 0.000 1.115 110 N HN 0.364 nan 8.380 nan 0.000 0.492 111 P HA -0.130 nan 4.420 nan 0.000 0.213 111 P C 1.245 178.640 177.300 0.158 0.000 1.170 111 P CA 1.264 64.477 63.100 0.189 0.000 0.898 111 P CB 0.230 32.085 31.700 0.258 0.000 0.787 112 L N -1.049 120.252 121.223 0.129 0.000 2.675 112 L HA 0.031 4.371 4.340 -0.001 0.000 0.238 112 L C 0.412 177.365 176.870 0.137 0.000 1.155 112 L CA 0.197 55.061 54.840 0.039 0.000 0.881 112 L CB -0.563 41.364 42.059 -0.219 0.000 1.008 112 L HN -0.205 nan 8.230 nan 0.000 0.443 113 V N -0.175 119.807 119.914 0.113 0.000 2.325 113 V HA 0.157 4.276 4.120 -0.001 0.000 0.280 113 V C 0.258 176.374 176.094 0.036 0.000 1.016 113 V CA -0.411 61.917 62.300 0.048 0.000 0.818 113 V CB 1.513 33.302 31.823 -0.057 0.000 1.019 113 V HN 0.069 nan 8.190 nan 0.000 0.434 114 D N 2.962 123.386 120.400 0.040 0.000 2.183 114 D HA 0.106 4.745 4.640 -0.001 0.000 0.205 114 D C 0.523 176.831 176.300 0.013 0.000 0.962 114 D CA 1.548 55.570 54.000 0.038 0.000 0.849 114 D CB 0.344 41.175 40.800 0.051 0.000 0.978 114 D HN 0.514 nan 8.370 nan 0.000 0.488 115 F N 0.997 120.945 119.950 -0.003 0.000 2.500 115 F HA 0.693 5.220 4.527 -0.001 0.000 0.349 115 F C 0.838 176.605 175.800 -0.054 0.000 1.127 115 F CA -1.609 56.380 58.000 -0.018 0.000 0.998 115 F CB -0.248 38.747 39.000 -0.008 0.000 1.237 115 F HN -0.037 nan 8.300 nan 0.000 0.439 122 H N -0.158 118.914 119.070 0.003 0.000 2.779 122 H HA 0.437 4.992 4.556 -0.001 0.000 0.230 122 H C 1.767 177.098 175.328 0.005 0.000 1.365 122 H CA 0.525 56.578 56.048 0.009 0.000 1.086 122 H CB 0.732 30.506 29.762 0.020 0.000 2.038 122 H HN 0.689 nan 8.280 nan 0.000 0.558 123 S N 0.914 116.653 115.700 0.065 0.000 2.400 123 S HA -0.093 4.376 4.470 -0.001 0.000 0.232 123 S C 2.126 176.752 174.600 0.044 0.000 1.025 123 S CA 1.510 59.735 58.200 0.042 0.000 0.993 123 S CB 0.133 63.342 63.200 0.015 0.000 0.808 123 S HN 0.419 nan 8.310 nan 0.000 0.478 124 A N -0.278 122.573 122.820 0.052 0.000 2.132 124 A HA 0.497 4.816 4.320 -0.001 0.000 0.213 124 A C 0.866 178.475 177.584 0.042 0.000 1.154 124 A CA -0.102 51.959 52.037 0.040 0.000 0.753 124 A CB -0.250 18.770 19.000 0.033 0.000 0.826 124 A HN 0.516 nan 8.150 nan 0.000 0.469 125 L N 0.994 122.258 121.223 0.070 0.000 2.513 125 L HA 0.185 4.524 4.340 -0.001 0.000 0.272 125 L C -0.244 176.633 176.870 0.012 0.000 1.187 125 L CA 0.500 55.365 54.840 0.043 0.000 0.895 125 L CB 0.046 42.139 42.059 0.058 0.000 1.147 125 L HN 0.297 nan 8.230 nan 0.000 0.483 126 I N 6.921 127.475 120.570 -0.026 0.000 2.313 126 I HA 0.023 4.192 4.170 -0.001 0.000 0.286 126 I C 0.435 176.491 176.117 -0.101 0.000 1.091 126 I CA -0.294 60.947 61.300 -0.098 0.000 1.216 126 I CB 0.102 38.049 38.000 -0.088 0.000 1.434 126 I HN 0.717 nan 8.210 nan 0.000 0.487 127 Y N 4.149 124.337 120.300 -0.185 0.000 2.151 127 Y HA -0.275 4.274 4.550 -0.001 0.000 0.284 127 Y C 2.013 177.931 175.900 0.029 0.000 1.166 127 Y CA 1.740 59.787 58.100 -0.088 0.000 1.163 127 Y CB 0.401 38.817 38.460 -0.072 0.000 0.974 127 Y HN 0.451 nan 8.280 nan 0.000 0.511 128 S N 0.317 115.991 115.700 -0.045 0.000 2.573 128 S HA 0.042 4.511 4.470 -0.001 0.000 0.244 128 S C 1.044 175.690 174.600 0.077 0.000 0.984 128 S CA -0.017 58.180 58.200 -0.005 0.000 1.001 128 S CB -0.374 62.845 63.200 0.032 0.000 0.788 128 S HN 0.444 nan 8.310 nan 0.000 0.456 129 N N 2.024 120.753 118.700 0.048 0.000 2.443 129 N HA -0.023 4.716 4.740 -0.001 0.000 0.184 129 N C 1.447 177.073 175.510 0.194 0.000 1.037 129 N CA 0.450 53.610 53.050 0.183 0.000 0.896 129 N CB -0.330 38.206 38.487 0.081 0.000 0.959 129 N HN 0.427 nan 8.380 nan 0.000 0.442 130 L N 0.244 121.567 121.223 0.167 0.000 2.043 130 L HA -0.144 4.195 4.340 -0.001 0.000 0.212 130 L C 1.846 178.777 176.870 0.101 0.000 1.075 130 L CA 1.342 56.264 54.840 0.137 0.000 0.752 130 L CB -0.253 41.913 42.059 0.179 0.000 0.891 130 L HN 0.240 nan 8.230 nan 0.000 0.432 131 L N -1.649 119.645 121.223 0.119 0.000 2.131 131 L HA -0.287 4.052 4.340 -0.001 0.000 0.210 131 L C 2.595 179.509 176.870 0.075 0.000 1.092 131 L CA 1.258 56.148 54.840 0.084 0.000 0.759 131 L CB -0.821 41.328 42.059 0.149 0.000 0.903 131 L HN 0.452 nan 8.230 nan 0.000 0.435 132 C N 0.023 119.399 119.300 0.127 0.000 2.429 132 C HA -0.110 4.349 4.460 -0.001 0.000 0.277 132 C C 2.906 177.938 174.990 0.070 0.000 1.262 132 C CA 0.897 59.956 59.018 0.068 0.000 1.733 132 C CB -1.553 26.249 27.740 0.104 0.000 2.010 132 C HN 0.700 nan 8.230 nan 0.000 0.483 133 G N 0.257 109.113 108.800 0.093 0.000 2.418 133 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.217 133 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.217 133 G C 1.669 176.611 174.900 0.069 0.000 1.158 133 G CA 1.233 46.404 45.100 0.119 0.000 0.771 133 G HN 0.398 nan 8.290 nan 0.000 0.545 134 V N 0.952 120.873 119.914 0.011 0.000 2.343 134 V HA -0.144 3.975 4.120 -0.001 0.000 0.247 134 V C 2.926 178.977 176.094 -0.072 0.000 1.051 134 V CA 1.541 63.801 62.300 -0.066 0.000 1.036 134 V CB -0.454 31.303 31.823 -0.110 0.000 0.654 134 V HN 0.338 nan 8.190 nan 0.000 0.451 135 L N -0.427 120.778 121.223 -0.028 0.000 2.017 135 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 135 L C 2.732 179.617 176.870 0.025 0.000 1.073 135 L CA 1.999 56.838 54.840 -0.003 0.000 0.745 135 L CB -0.613 41.462 42.059 0.027 0.000 0.894 135 L HN 0.245 nan 8.230 nan 0.000 0.432 136 R N 0.187 120.720 120.500 0.055 0.000 2.075 136 R HA -0.127 4.212 4.340 -0.001 0.000 0.232 136 R C 2.264 178.610 176.300 0.077 0.000 1.126 136 R CA 1.485 57.646 56.100 0.102 0.000 0.963 136 R CB -0.507 29.884 30.300 0.152 0.000 0.858 136 R HN 0.370 nan 8.270 nan 0.000 0.435 137 G N -0.031 108.740 108.800 -0.048 0.000 2.421 137 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.216 137 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.216 137 G C 1.525 176.258 174.900 -0.278 0.000 1.171 137 G CA 0.753 45.565 45.100 -0.481 0.000 0.775 137 G HN 0.484 nan 8.290 nan 0.000 0.543 138 A N 0.552 123.273 122.820 -0.165 0.000 1.902 138 A HA 0.096 4.415 4.320 -0.001 0.000 0.217 138 A C 2.418 179.988 177.584 -0.025 0.000 1.181 138 A CA 1.282 53.258 52.037 -0.102 0.000 0.623 138 A CB -0.399 18.534 19.000 -0.112 0.000 0.818 138 A HN 0.351 nan 8.150 nan 0.000 0.443 139 L N -0.549 120.685 121.223 0.020 0.000 2.217 139 L HA -0.034 4.306 4.340 -0.001 0.000 0.211 139 L C 1.630 178.553 176.870 0.088 0.000 1.107 139 L CA 0.361 55.256 54.840 0.090 0.000 0.783 139 L CB -0.461 41.691 42.059 0.155 0.000 0.919 139 L HN 0.569 nan 8.230 nan 0.000 0.442 146 V N 0.879 120.764 119.914 -0.048 0.000 3.007 146 V HA 0.920 5.039 4.120 -0.001 0.000 0.311 146 V C 0.170 176.264 176.094 0.000 0.000 1.120 146 V CA 0.260 62.561 62.300 0.001 0.000 0.980 146 V CB 2.036 33.952 31.823 0.154 0.000 1.033 146 V HN 1.516 nan 8.190 nan 0.000 0.429 147 E N 1.457 121.651 120.200 -0.009 0.000 2.171 147 E HA 0.848 5.197 4.350 -0.001 0.000 0.271 147 E C -0.480 176.106 176.600 -0.025 0.000 0.916 147 E CA -0.290 56.101 56.400 -0.016 0.000 0.774 147 E CB 1.917 31.597 29.700 -0.033 0.000 1.128 147 E HN 1.425 nan 8.360 nan 0.000 0.403 148 A N 2.620 125.423 122.820 -0.027 0.000 2.343 148 A HA 0.807 5.126 4.320 -0.001 0.000 0.316 148 A C -0.303 177.240 177.584 -0.068 0.000 1.104 148 A CA -0.622 51.369 52.037 -0.076 0.000 0.768 148 A CB 0.687 19.646 19.000 -0.068 0.000 1.213 148 A HN 0.800 nan 8.150 nan 0.000 0.456 149 K N 1.279 121.611 120.400 -0.114 0.000 2.523 149 K HA 0.639 4.958 4.320 -0.001 0.000 0.257 149 K C -1.659 174.872 176.600 -0.116 0.000 0.932 149 K CA -0.657 55.601 56.287 -0.049 0.000 0.812 149 K CB 1.262 33.763 32.500 0.002 0.000 1.326 149 K HN 0.269 nan 8.250 nan 0.000 0.433 150 F N 2.148 122.095 119.950 -0.005 0.000 2.506 150 F HA 0.028 4.554 4.527 -0.001 0.000 0.371 150 F C 1.479 177.275 175.800 -0.008 0.000 1.078 150 F CA -0.043 57.956 58.000 -0.000 0.000 1.195 150 F CB 1.317 40.330 39.000 0.022 0.000 1.099 150 F HN 0.497 nan 8.300 nan 0.000 0.548 151 V N -0.316 119.665 119.914 0.112 0.000 3.621 151 V HA 0.295 4.414 4.120 -0.001 0.000 0.263 151 V C 0.198 176.342 176.094 0.084 0.000 1.272 151 V CA 0.260 62.602 62.300 0.070 0.000 1.080 151 V CB -0.292 31.534 31.823 0.006 0.000 0.816 151 V HN 0.708 nan 8.190 nan 0.000 0.451 152 Q N 0.329 120.201 119.800 0.121 0.000 2.416 152 Q HA 0.592 4.931 4.340 -0.001 0.000 0.281 152 Q C -1.882 174.222 176.000 0.173 0.000 1.067 152 Q CA -0.508 55.360 55.803 0.108 0.000 0.809 152 Q CB 2.851 31.628 28.738 0.064 0.000 1.418 152 Q HN 0.326 nan 8.270 nan 0.000 0.411 153 D N 0.367 120.833 120.400 0.109 0.000 2.890 153 D HA 0.110 4.749 4.640 -0.001 0.000 0.233 153 D C 0.583 176.910 176.300 0.044 0.000 1.306 153 D CA -0.238 53.814 54.000 0.087 0.000 0.929 153 D CB 1.944 42.751 40.800 0.011 0.000 1.512 153 D HN 0.623 nan 8.370 nan 0.000 0.568 154 T N 1.151 115.733 114.554 0.045 0.000 2.849 154 T HA -0.139 4.211 4.350 -0.001 0.000 0.270 154 T C 2.118 176.817 174.700 -0.003 0.000 1.066 154 T CA 0.746 62.859 62.100 0.022 0.000 1.130 154 T CB -0.194 68.689 68.868 0.024 0.000 0.864 154 T HN 0.451 nan 8.240 nan 0.000 0.481 155 L N 0.036 121.247 121.223 -0.020 0.000 2.265 155 L HA 0.036 4.376 4.340 -0.001 0.000 0.215 155 L C 2.309 179.160 176.870 -0.032 0.000 1.117 155 L CA 0.978 55.789 54.840 -0.048 0.000 0.782 155 L CB -0.436 41.569 42.059 -0.090 0.000 0.914 155 L HN 0.202 nan 8.230 nan 0.000 0.441 156 K N 0.118 120.509 120.400 -0.014 0.000 2.397 156 K HA 0.251 4.570 4.320 -0.001 0.000 0.202 156 K C 1.106 177.707 176.600 0.002 0.000 1.022 156 K CA 0.681 56.965 56.287 -0.004 0.000 1.141 156 K CB 0.870 33.372 32.500 0.004 0.000 0.857 156 K HN 0.290 nan 8.250 nan 0.000 0.514 157 G N 1.906 110.706 108.800 0.000 0.000 2.159 157 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.256 157 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.256 157 G C -0.153 174.752 174.900 0.009 0.000 0.977 157 G CA -0.027 45.075 45.100 0.003 0.000 0.652 157 G HN 0.303 nan 8.290 nan 0.000 0.531 158 D N -0.449 119.960 120.400 0.016 0.000 2.358 158 D HA 0.434 5.074 4.640 -0.001 0.000 0.244 158 D C 1.643 177.954 176.300 0.019 0.000 1.163 158 D CA 0.482 54.495 54.000 0.021 0.000 0.945 158 D CB 0.628 41.447 40.800 0.032 0.000 1.152 158 D HN 0.183 nan 8.370 nan 0.000 0.451 159 G N -0.544 108.266 108.800 0.018 0.000 2.464 159 G HA2 0.118 4.077 3.960 -0.001 0.000 0.217 159 G HA3 0.118 4.077 3.960 -0.001 0.000 0.217 159 G C 0.573 175.484 174.900 0.018 0.000 1.138 159 G CA 0.845 45.953 45.100 0.015 0.000 0.793 159 G HN 0.385 nan 8.290 nan 0.000 0.539 160 V N -3.849 116.079 119.914 0.024 0.000 3.167 160 V HA 0.777 4.896 4.120 -0.001 0.000 0.310 160 V C -0.668 175.456 176.094 0.050 0.000 1.207 160 V CA -0.929 61.388 62.300 0.028 0.000 1.059 160 V CB 1.532 33.364 31.823 0.015 0.000 1.079 160 V HN -0.140 nan 8.190 nan 0.000 0.446 161 T N 2.068 116.663 114.554 0.068 0.000 2.795 161 T HA 0.577 4.927 4.350 -0.001 0.000 0.282 161 T C -0.653 174.093 174.700 0.076 0.000 0.980 161 T CA -0.080 62.096 62.100 0.127 0.000 1.012 161 T CB 0.858 69.839 68.868 0.189 0.000 0.936 161 T HN 0.932 nan 8.240 nan 0.000 0.457 162 E N 3.386 123.632 120.200 0.076 0.000 2.241 162 E HA 0.455 4.805 4.350 -0.001 0.000 0.263 162 E C -1.225 175.282 176.600 -0.156 0.000 0.882 162 E CA -0.613 55.762 56.400 -0.043 0.000 0.769 162 E CB 1.066 30.746 29.700 -0.034 0.000 1.185 162 E HN 0.539 nan 8.360 nan 0.000 0.415 163 I N 4.021 124.409 120.570 -0.303 0.000 2.339 163 I HA 0.395 4.565 4.170 -0.001 0.000 0.290 163 I C 0.283 176.189 176.117 -0.351 0.000 0.994 163 I CA -0.670 60.361 61.300 -0.448 0.000 1.191 163 I CB 1.353 39.020 38.000 -0.554 0.000 1.343 163 I HN 0.419 nan 8.210 nan 0.000 0.458 167 F N 6.698 126.417 119.950 -0.385 0.000 2.471 167 F HA 0.278 4.804 4.527 -0.001 0.000 0.365 167 F C 0.560 176.201 175.800 -0.265 0.000 1.095 167 F CA 0.061 57.703 58.000 -0.596 0.000 1.174 167 F CB 0.575 38.803 39.000 -1.286 0.000 1.105 167 F HN 0.557 nan 8.300 nan 0.000 0.535 168 I N 4.755 124.905 120.570 -0.700 0.000 2.681 168 I HA 0.113 4.282 4.170 -0.001 0.000 0.247 168 I C 0.238 175.959 176.117 -0.660 0.000 1.091 168 I CA 0.155 61.165 61.300 -0.484 0.000 1.442 168 I CB -0.038 37.785 38.000 -0.295 0.000 1.219 168 I HN 0.535 nan 8.210 nan 0.000 0.451 169 R N -0.640 119.306 120.500 -0.924 0.000 2.690 169 R HA 0.491 4.831 4.340 -0.001 0.000 0.269 169 R C -1.077 174.924 176.300 -0.499 0.000 1.037 169 R CA -0.876 54.855 56.100 -0.616 0.000 0.877 169 R CB 1.176 31.325 30.300 -0.253 0.000 1.255 169 R HN -0.321 nan 8.270 nan 0.000 0.467 170 R N 1.109 121.563 120.500 -0.078 0.000 2.491 170 R HA 0.334 4.673 4.340 -0.001 0.000 0.283 170 R C 0.212 176.492 176.300 -0.033 0.000 1.072 170 R CA -0.275 55.852 56.100 0.045 0.000 1.048 170 R CB -0.109 30.243 30.300 0.087 0.000 0.983 170 R HN 0.433 nan 8.270 nan 0.000 0.450 171 I N 2.798 123.352 120.570 -0.025 0.000 2.304 171 I HA 0.205 4.374 4.170 -0.001 0.000 0.291 171 I C 0.371 176.474 176.117 -0.024 0.000 1.018 171 I CA -0.322 60.963 61.300 -0.026 0.000 1.260 171 I CB 1.117 39.111 38.000 -0.009 0.000 1.390 171 I HN 0.465 nan 8.210 nan 0.000 0.475 172 E N 5.855 126.041 120.200 -0.023 0.000 1.924 172 E HA 0.270 4.619 4.350 -0.001 0.000 0.261 172 E C -0.052 176.541 176.600 -0.012 0.000 1.088 172 E CA -0.070 56.318 56.400 -0.021 0.000 0.909 172 E CB 0.242 29.931 29.700 -0.017 0.000 1.112 172 E HN 0.743 nan 8.360 nan 0.000 0.425 173 D N 0.000 120.396 120.400 -0.007 0.000 6.856 173 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 173 D CA 0.000 54.000 54.000 0.001 0.000 0.868 173 D CB 0.000 40.805 40.800 0.008 0.000 0.688 173 D HN 0.000 nan 8.370 nan 0.000 0.683