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 3hfd_1_A DATA FIRST_RESID 33 DATA SEQUENCE TDLTEEQKET LKKLKLYQKE YYDYESKFEY ELFLLRQKYH DLYGPIYDKR DATA SEQUENCE REALVGNGEA KIGTPNLPEF WLRALRNNNT VSHVIEDHDE EILVYLNDIR DATA SEQUENCE CDYIKXXXXX KEGFILSFHF APNPFFSNSV LTKTYHMKXX XXXXXPVLLH DATA SEQUENCE TEATVIDWYD NKNILKKNVV KXXXXXXXXX XXXVQQTVNR DSFFHFFTSH DATA SEQUENCE KVPXXXXXXX XXXXEVAQLE MIIEGDYEVA LTIKERIIPY AVDYFLGII 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.699 174.700 -0.002 0.000 1.109 33 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 33 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 34 D N 2.234 122.633 120.400 -0.002 0.000 3.068 34 D HA 0.547 5.237 4.640 0.084 0.000 0.327 34 D C -0.352 175.948 176.300 -0.001 0.000 1.361 34 D CA -0.082 53.917 54.000 -0.001 0.000 0.877 34 D CB 1.034 41.833 40.800 -0.001 0.000 1.088 34 D HN 0.501 nan 8.370 nan 0.000 0.489 35 L N -0.171 121.051 121.223 -0.002 0.000 2.301 35 L HA 0.463 4.854 4.340 0.084 0.000 0.264 35 L C 1.097 177.966 176.870 -0.002 0.000 1.016 35 L CA -1.024 53.815 54.840 -0.002 0.000 0.821 35 L CB 1.648 43.705 42.059 -0.003 0.000 1.346 35 L HN -0.097 nan 8.230 nan 0.000 0.429 36 T N -3.421 111.132 114.554 -0.002 0.000 2.754 36 T HA 0.168 4.569 4.350 0.084 0.000 0.286 36 T C 0.801 175.500 174.700 -0.002 0.000 0.997 36 T CA -0.546 61.553 62.100 -0.001 0.000 0.982 36 T CB 0.892 69.760 68.868 -0.000 0.000 1.027 36 T HN 0.601 nan 8.240 nan 0.000 0.529 37 E N 0.526 120.725 120.200 -0.002 0.000 2.152 37 E HA -0.076 4.325 4.350 0.084 0.000 0.192 37 E C 2.012 178.610 176.600 -0.003 0.000 0.983 37 E CA 1.026 57.424 56.400 -0.003 0.000 0.818 37 E CB -0.294 29.404 29.700 -0.003 0.000 0.758 37 E HN 0.825 nan 8.360 nan 0.000 0.467 38 E N 1.077 121.276 120.200 -0.001 0.000 2.110 38 E HA -0.185 4.216 4.350 0.084 0.000 0.193 38 E C 2.087 178.687 176.600 -0.000 0.000 0.988 38 E CA 0.980 57.381 56.400 0.000 0.000 0.804 38 E CB -0.064 29.637 29.700 0.003 0.000 0.745 38 E HN 0.326 nan 8.360 nan 0.000 0.458 39 Q N 0.301 120.100 119.800 -0.001 0.000 2.311 39 Q HA -0.068 4.323 4.340 0.084 0.000 0.203 39 Q C 1.841 177.837 176.000 -0.006 0.000 0.954 39 Q CA 0.725 56.527 55.803 -0.002 0.000 0.885 39 Q CB 0.133 28.870 28.738 -0.001 0.000 0.963 39 Q HN 0.138 nan 8.270 nan 0.000 0.471 40 K N 0.466 120.861 120.400 -0.008 0.000 2.062 40 K HA -0.101 4.270 4.320 0.084 0.000 0.205 40 K C 1.924 178.512 176.600 -0.020 0.000 1.051 40 K CA 0.718 56.997 56.287 -0.013 0.000 0.941 40 K CB 0.128 32.621 32.500 -0.011 0.000 0.719 40 K HN 0.076 nan 8.250 nan 0.000 0.440 41 E N 0.513 120.703 120.200 -0.017 0.000 2.110 41 E HA -0.124 4.276 4.350 0.084 0.000 0.193 41 E C 1.934 178.516 176.600 -0.030 0.000 0.988 41 E CA 1.226 57.613 56.400 -0.022 0.000 0.804 41 E CB -0.137 29.556 29.700 -0.011 0.000 0.745 41 E HN 0.236 nan 8.360 nan 0.000 0.458 42 T N 1.356 115.900 114.554 -0.016 0.000 2.881 42 T HA -0.132 4.268 4.350 0.084 0.000 0.270 42 T C 1.748 176.427 174.700 -0.035 0.000 1.068 42 T CA 0.536 62.629 62.100 -0.011 0.000 1.131 42 T CB -0.065 68.807 68.868 0.006 0.000 0.871 42 T HN -0.001 nan 8.240 nan 0.000 0.479 43 L N 0.812 122.012 121.223 -0.038 0.000 2.095 43 L HA 0.179 4.569 4.340 0.084 0.000 0.204 43 L C 2.308 179.128 176.870 -0.084 0.000 1.080 43 L CA 1.608 56.419 54.840 -0.048 0.000 0.759 43 L CB -0.524 41.517 42.059 -0.029 0.000 0.914 43 L HN 0.054 nan 8.230 nan 0.000 0.439 44 K N -0.398 119.952 120.400 -0.083 0.000 2.032 44 K HA -0.296 4.075 4.320 0.084 0.000 0.218 44 K C 2.132 178.604 176.600 -0.213 0.000 1.054 44 K CA 2.214 58.435 56.287 -0.110 0.000 0.941 44 K CB -0.129 32.321 32.500 -0.083 0.000 0.720 44 K HN 0.207 nan 8.250 nan 0.000 0.449 45 K N 0.240 120.482 120.400 -0.263 0.000 2.044 45 K HA -0.183 4.187 4.320 0.084 0.000 0.210 45 K C 2.071 178.117 176.600 -0.923 0.000 1.049 45 K CA 1.374 57.309 56.287 -0.585 0.000 0.927 45 K CB -0.157 32.154 32.500 -0.316 0.000 0.713 45 K HN -0.013 nan 8.250 nan 0.000 0.443 46 L N 1.536 122.530 121.223 -0.381 0.000 2.017 46 L HA -0.181 4.210 4.340 0.084 0.000 0.208 46 L C 2.019 178.802 176.870 -0.144 0.000 1.073 46 L CA 1.737 56.477 54.840 -0.168 0.000 0.745 46 L CB -0.496 41.545 42.059 -0.030 0.000 0.894 46 L HN 0.060 nan 8.230 nan 0.000 0.432 47 K N -0.713 119.608 120.400 -0.133 0.000 2.103 47 K HA -0.176 4.195 4.320 0.084 0.000 0.207 47 K C 2.096 178.652 176.600 -0.073 0.000 1.048 47 K CA 1.125 57.374 56.287 -0.064 0.000 0.930 47 K CB -0.660 31.811 32.500 -0.048 0.000 0.716 47 K HN 0.179 nan 8.250 nan 0.000 0.444 48 L N 0.527 121.632 121.223 -0.197 0.000 1.994 48 L HA -0.190 4.201 4.340 0.084 0.000 0.208 48 L C 2.168 179.030 176.870 -0.014 0.000 1.071 48 L CA 1.713 56.459 54.840 -0.157 0.000 0.745 48 L CB -0.684 41.207 42.059 -0.279 0.000 0.892 48 L HN 0.082 nan 8.230 nan 0.000 0.431 49 Y N -0.904 119.420 120.300 0.040 0.000 2.274 49 Y HA -0.172 4.428 4.550 0.083 0.000 0.290 49 Y C 2.677 178.611 175.900 0.058 0.000 1.145 49 Y CA 1.123 59.253 58.100 0.051 0.000 1.203 49 Y CB -1.064 37.416 38.460 0.033 0.000 0.984 49 Y HN 0.354 nan 8.280 nan 0.000 0.533 50 Q N 0.749 120.639 119.800 0.150 0.000 2.378 50 Q HA -0.072 4.319 4.340 0.084 0.000 0.205 50 Q C 1.944 178.003 176.000 0.099 0.000 0.954 50 Q CA 1.080 56.908 55.803 0.042 0.000 0.901 50 Q CB 0.029 28.757 28.738 -0.016 0.000 0.981 50 Q HN 0.223 nan 8.270 nan 0.000 0.483 51 K N 0.366 120.867 120.400 0.167 0.000 2.044 51 K HA -0.063 4.308 4.320 0.084 0.000 0.204 51 K C 1.821 178.529 176.600 0.179 0.000 1.049 51 K CA 1.492 57.910 56.287 0.218 0.000 0.945 51 K CB -0.155 32.421 32.500 0.127 0.000 0.724 51 K HN 0.293 nan 8.250 nan 0.000 0.440 52 E N -1.023 119.265 120.200 0.146 0.000 2.118 52 E HA -0.263 4.138 4.350 0.084 0.000 0.195 52 E C 1.828 178.513 176.600 0.142 0.000 0.992 52 E CA 1.324 57.784 56.400 0.101 0.000 0.804 52 E CB -0.275 29.526 29.700 0.168 0.000 0.741 52 E HN 0.429 nan 8.360 nan 0.000 0.458 53 Y N -0.183 120.168 120.300 0.084 0.000 2.097 53 Y HA -0.321 4.276 4.550 0.079 0.000 0.282 53 Y C 1.851 177.779 175.900 0.048 0.000 1.152 53 Y CA 2.110 60.238 58.100 0.047 0.000 1.136 53 Y CB -0.439 37.944 38.460 -0.127 0.000 0.975 53 Y HN 0.135 nan 8.280 nan 0.000 0.498 54 Y N 1.082 121.524 120.300 0.237 0.000 2.256 54 Y HA -0.265 4.334 4.550 0.081 0.000 0.288 54 Y C 2.297 178.185 175.900 -0.021 0.000 1.155 54 Y CA 1.458 59.631 58.100 0.121 0.000 1.203 54 Y CB -0.707 37.827 38.460 0.122 0.000 0.980 54 Y HN 0.310 nan 8.280 nan 0.000 0.530 55 D N -1.334 119.109 120.400 0.071 0.000 2.091 55 D HA -0.192 4.498 4.640 0.084 0.000 0.199 55 D C 2.033 178.257 176.300 -0.127 0.000 0.980 55 D CA 1.401 55.349 54.000 -0.086 0.000 0.831 55 D CB -0.724 39.945 40.800 -0.219 0.000 0.987 55 D HN 0.293 nan 8.370 nan 0.000 0.460 56 Y N 1.623 121.884 120.300 -0.066 0.000 2.207 56 Y HA -0.162 4.438 4.550 0.082 0.000 0.287 56 Y C 2.449 178.278 175.900 -0.119 0.000 1.156 56 Y CA 0.955 58.993 58.100 -0.102 0.000 1.182 56 Y CB -0.492 37.871 38.460 -0.162 0.000 0.979 56 Y HN 0.090 nan 8.280 nan 0.000 0.521 57 E N -0.568 119.574 120.200 -0.096 0.000 2.077 57 E HA -0.195 4.206 4.350 0.084 0.000 0.193 57 E C 2.332 179.002 176.600 0.118 0.000 0.989 57 E CA 1.418 57.783 56.400 -0.057 0.000 0.800 57 E CB -0.115 29.547 29.700 -0.062 0.000 0.746 57 E HN 0.318 nan 8.360 nan 0.000 0.452 58 S N 0.147 115.893 115.700 0.078 0.000 2.368 58 S HA -0.117 4.404 4.470 0.084 0.000 0.224 58 S C 1.707 176.352 174.600 0.076 0.000 1.029 58 S CA 1.118 59.347 58.200 0.048 0.000 0.988 58 S CB -0.051 63.148 63.200 -0.002 0.000 0.838 58 S HN 0.225 nan 8.310 nan 0.000 0.462 59 K N 0.143 120.605 120.400 0.103 0.000 2.063 59 K HA -0.126 4.244 4.320 0.084 0.000 0.208 59 K C 1.847 178.573 176.600 0.210 0.000 1.048 59 K CA 1.541 57.919 56.287 0.153 0.000 0.928 59 K CB -0.343 32.261 32.500 0.172 0.000 0.713 59 K HN 0.368 nan 8.250 nan 0.000 0.442 60 F N 2.479 122.474 119.950 0.076 0.000 2.051 60 F HA -0.205 4.365 4.527 0.072 0.000 0.296 60 F C 2.109 177.942 175.800 0.054 0.000 1.122 60 F CA 1.600 59.637 58.000 0.062 0.000 1.201 60 F CB -0.196 38.824 39.000 0.034 0.000 0.978 60 F HN 0.013 nan 8.300 nan 0.000 0.472 61 E N -1.012 119.230 120.200 0.070 0.000 2.130 61 E HA -0.318 4.083 4.350 0.084 0.000 0.196 61 E C 2.038 178.425 176.600 -0.354 0.000 0.998 61 E CA 1.761 58.042 56.400 -0.199 0.000 0.806 61 E CB -0.556 29.013 29.700 -0.219 0.000 0.738 61 E HN 0.628 nan 8.360 nan 0.000 0.459 62 Y N 1.772 121.908 120.300 -0.273 0.000 2.089 62 Y HA -0.214 4.387 4.550 0.084 0.000 0.282 62 Y C 2.011 177.861 175.900 -0.082 0.000 1.139 62 Y CA 1.864 59.854 58.100 -0.184 0.000 1.123 62 Y CB -0.212 38.186 38.460 -0.103 0.000 0.980 62 Y HN -0.025 nan 8.280 nan 0.000 0.493 63 E N -0.168 119.955 120.200 -0.129 0.000 2.097 63 E HA -0.273 4.128 4.350 0.084 0.000 0.196 63 E C 2.113 178.577 176.600 -0.226 0.000 1.000 63 E CA 1.541 57.823 56.400 -0.196 0.000 0.804 63 E CB -0.513 29.148 29.700 -0.065 0.000 0.740 63 E HN 0.472 nan 8.360 nan 0.000 0.454 64 L N 0.285 121.327 121.223 -0.301 0.000 2.083 64 L HA -0.165 4.226 4.340 0.084 0.000 0.209 64 L C 1.955 178.848 176.870 0.038 0.000 1.083 64 L CA 1.673 56.386 54.840 -0.212 0.000 0.752 64 L CB -0.360 41.488 42.059 -0.351 0.000 0.899 64 L HN -0.037 nan 8.230 nan 0.000 0.433 65 F N -0.772 119.021 119.950 -0.262 0.000 2.234 65 F HA -0.023 4.552 4.527 0.080 0.000 0.296 65 F C 2.223 177.885 175.800 -0.230 0.000 1.089 65 F CA 0.727 58.602 58.000 -0.210 0.000 1.343 65 F CB -0.905 37.993 39.000 -0.170 0.000 1.040 65 F HN 0.013 nan 8.300 nan 0.000 0.498 66 L N -0.682 120.445 121.223 -0.160 0.000 1.963 66 L HA -0.285 4.106 4.340 0.084 0.000 0.220 66 L C 2.524 179.360 176.870 -0.057 0.000 1.076 66 L CA 1.155 55.889 54.840 -0.177 0.000 0.772 66 L CB -0.880 41.022 42.059 -0.261 0.000 0.892 66 L HN 0.132 nan 8.230 nan 0.000 0.435 67 L N -0.273 120.923 121.223 -0.044 0.000 2.042 67 L HA -0.218 4.172 4.340 0.084 0.000 0.210 67 L C 2.725 179.639 176.870 0.073 0.000 1.076 67 L CA 1.741 56.600 54.840 0.032 0.000 0.749 67 L CB -0.676 41.362 42.059 -0.034 0.000 0.893 67 L HN 0.133 nan 8.230 nan 0.000 0.432 68 R N -1.279 119.217 120.500 -0.006 0.000 2.073 68 R HA -0.154 4.237 4.340 0.084 0.000 0.234 68 R C 2.181 178.547 176.300 0.111 0.000 1.134 68 R CA 1.340 57.451 56.100 0.020 0.000 0.952 68 R CB -0.367 29.878 30.300 -0.091 0.000 0.850 68 R HN 0.446 nan 8.270 nan 0.000 0.433 69 Q N 0.957 120.790 119.800 0.055 0.000 1.993 69 Q HA -0.164 4.226 4.340 0.084 0.000 0.202 69 Q C 1.935 177.998 176.000 0.106 0.000 0.984 69 Q CA 1.323 57.184 55.803 0.096 0.000 0.837 69 Q CB -0.466 28.281 28.738 0.016 0.000 0.902 69 Q HN 0.249 nan 8.270 nan 0.000 0.423 70 K N -0.299 120.138 120.400 0.061 0.000 2.127 70 K HA -0.238 4.133 4.320 0.084 0.000 0.212 70 K C 1.910 178.422 176.600 -0.146 0.000 1.050 70 K CA 1.820 58.094 56.287 -0.021 0.000 0.929 70 K CB -0.172 32.331 32.500 0.005 0.000 0.715 70 K HN 0.247 nan 8.250 nan 0.000 0.457 71 Y N -1.380 118.812 120.300 -0.179 0.000 2.347 71 Y HA -0.089 4.515 4.550 0.090 0.000 0.294 71 Y C 2.364 177.881 175.900 -0.639 0.000 1.117 71 Y CA 1.125 58.946 58.100 -0.464 0.000 1.184 71 Y CB -0.310 37.871 38.460 -0.464 0.000 1.047 71 Y HN 0.328 nan 8.280 nan 0.000 0.546 72 H N 0.564 119.556 119.070 -0.130 0.000 2.321 72 H HA -0.226 4.380 4.556 0.082 0.000 0.295 72 H C 1.524 176.829 175.328 -0.038 0.000 1.102 72 H CA 2.497 58.559 56.048 0.024 0.000 1.266 72 H CB -0.146 29.711 29.762 0.158 0.000 1.363 72 H HN 0.173 nan 8.280 nan 0.000 0.492 73 D N 0.283 120.707 120.400 0.040 0.000 2.104 73 D HA -0.150 4.540 4.640 0.084 0.000 0.194 73 D C 2.463 178.660 176.300 -0.170 0.000 0.994 73 D CA 1.333 55.309 54.000 -0.041 0.000 0.830 73 D CB -0.380 40.415 40.800 -0.008 0.000 0.959 73 D HN 0.420 nan 8.370 nan 0.000 0.452 74 L N -0.134 120.909 121.223 -0.300 0.000 2.079 74 L HA -0.233 4.157 4.340 0.084 0.000 0.210 74 L C 2.305 179.040 176.870 -0.225 0.000 1.081 74 L CA 1.063 55.706 54.840 -0.327 0.000 0.752 74 L CB -0.461 41.295 42.059 -0.506 0.000 0.896 74 L HN 0.138 nan 8.230 nan 0.000 0.433 75 Y N -0.046 120.132 120.300 -0.204 0.000 2.153 75 Y HA -0.026 4.572 4.550 0.081 0.000 0.289 75 Y C 2.614 178.226 175.900 -0.481 0.000 1.127 75 Y CA 0.332 58.188 58.100 -0.407 0.000 1.131 75 Y CB -1.554 36.639 38.460 -0.445 0.000 0.995 75 Y HN 0.098 nan 8.280 nan 0.000 0.505 76 G N 1.603 110.326 108.800 -0.128 0.000 2.863 76 G HA2 -0.358 3.652 3.960 0.084 0.000 0.248 76 G HA3 -0.358 3.652 3.960 0.084 0.000 0.248 76 G C -0.507 174.372 174.900 -0.035 0.000 1.155 76 G CA 1.891 46.968 45.100 -0.038 0.000 0.752 76 G HN 0.283 nan 8.290 nan 0.000 0.666 77 P HA -0.112 nan 4.420 nan 0.000 0.216 77 P C 2.077 179.344 177.300 -0.056 0.000 1.154 77 P CA 1.318 64.390 63.100 -0.047 0.000 0.865 77 P CB -0.190 31.476 31.700 -0.057 0.000 0.789 78 I N -2.489 118.011 120.570 -0.117 0.000 2.151 78 I HA -0.310 3.910 4.170 0.084 0.000 0.243 78 I C 2.323 178.404 176.117 -0.060 0.000 1.080 78 I CA 1.727 62.948 61.300 -0.131 0.000 1.339 78 I CB -0.865 37.000 38.000 -0.225 0.000 1.039 78 I HN -0.055 nan 8.210 nan 0.000 0.409 79 Y N 1.047 121.340 120.300 -0.012 0.000 2.181 79 Y HA -0.255 4.344 4.550 0.082 0.000 0.288 79 Y C 2.443 178.330 175.900 -0.021 0.000 1.146 79 Y CA 0.933 59.025 58.100 -0.013 0.000 1.164 79 Y CB -0.981 37.460 38.460 -0.030 0.000 0.982 79 Y HN 0.247 nan 8.280 nan 0.000 0.515 80 D N -0.028 120.442 120.400 0.116 0.000 2.117 80 D HA -0.132 4.559 4.640 0.084 0.000 0.198 80 D C 1.980 178.286 176.300 0.010 0.000 0.982 80 D CA 1.156 55.179 54.000 0.039 0.000 0.828 80 D CB -0.186 40.622 40.800 0.013 0.000 0.967 80 D HN 0.327 nan 8.370 nan 0.000 0.464 81 K N 0.556 120.954 120.400 -0.003 0.000 2.147 81 K HA -0.118 4.253 4.320 0.084 0.000 0.205 81 K C 2.185 178.760 176.600 -0.042 0.000 1.049 81 K CA 0.598 56.869 56.287 -0.027 0.000 0.936 81 K CB 0.062 32.541 32.500 -0.036 0.000 0.722 81 K HN 0.059 nan 8.250 nan 0.000 0.446 82 R N 1.632 122.116 120.500 -0.026 0.000 2.073 82 R HA -0.087 4.304 4.340 0.084 0.000 0.229 82 R C 2.205 178.448 176.300 -0.093 0.000 1.120 82 R CA 1.134 57.189 56.100 -0.075 0.000 0.967 82 R CB -0.169 30.116 30.300 -0.025 0.000 0.862 82 R HN 0.060 nan 8.270 nan 0.000 0.436 83 R N 0.531 121.027 120.500 -0.005 0.000 2.091 83 R HA -0.184 4.207 4.340 0.084 0.000 0.238 83 R C 1.910 178.190 176.300 -0.034 0.000 1.136 83 R CA 2.035 58.139 56.100 0.007 0.000 0.959 83 R CB -0.179 30.131 30.300 0.016 0.000 0.856 83 R HN 0.196 nan 8.270 nan 0.000 0.437 84 E N 0.132 120.308 120.200 -0.039 0.000 2.077 84 E HA -0.134 4.266 4.350 0.084 0.000 0.193 84 E C 1.688 178.249 176.600 -0.065 0.000 0.989 84 E CA 1.674 58.048 56.400 -0.042 0.000 0.800 84 E CB -0.143 29.536 29.700 -0.036 0.000 0.746 84 E HN 0.486 nan 8.360 nan 0.000 0.452 85 A N -0.217 122.544 122.820 -0.098 0.000 1.929 85 A HA -0.074 4.296 4.320 0.084 0.000 0.216 85 A C 2.147 179.632 177.584 -0.164 0.000 1.176 85 A CA 1.053 53.012 52.037 -0.130 0.000 0.628 85 A CB -0.463 18.440 19.000 -0.162 0.000 0.816 85 A HN 0.281 nan 8.150 nan 0.000 0.444 86 L N -1.012 120.089 121.223 -0.204 0.000 2.131 86 L HA -0.072 4.319 4.340 0.084 0.000 0.206 86 L C 2.211 179.029 176.870 -0.087 0.000 1.087 86 L CA 0.809 55.518 54.840 -0.218 0.000 0.767 86 L CB -0.227 41.652 42.059 -0.301 0.000 0.917 86 L HN 0.249 nan 8.230 nan 0.000 0.441 87 V N -1.278 118.610 119.914 -0.043 0.000 2.599 87 V HA 0.272 4.442 4.120 0.084 0.000 0.237 87 V C 1.418 177.510 176.094 -0.004 0.000 1.081 87 V CA 0.676 62.978 62.300 0.003 0.000 1.107 87 V CB -0.781 31.058 31.823 0.027 0.000 0.808 87 V HN 0.449 nan 8.190 nan 0.000 0.486 88 G N 2.783 111.575 108.800 -0.015 0.000 2.338 88 G HA2 -0.300 3.711 3.960 0.084 0.000 0.296 88 G HA3 -0.300 3.711 3.960 0.084 0.000 0.296 88 G C 0.091 174.991 174.900 0.000 0.000 1.040 88 G CA 0.562 45.654 45.100 -0.013 0.000 1.004 88 G HN 0.420 nan 8.290 nan 0.000 0.509 89 N N 0.525 119.230 118.700 0.008 0.000 2.466 89 N HA 0.262 5.052 4.740 0.084 0.000 0.263 89 N C 1.522 177.044 175.510 0.019 0.000 1.178 89 N CA 0.810 53.872 53.050 0.020 0.000 0.983 89 N CB 0.387 38.892 38.487 0.031 0.000 1.331 89 N HN 0.374 nan 8.380 nan 0.000 0.500 90 G N 1.594 110.404 108.800 0.017 0.000 2.777 90 G HA2 -0.009 4.001 3.960 0.084 0.000 0.211 90 G HA3 -0.009 4.001 3.960 0.084 0.000 0.211 90 G C 0.454 175.368 174.900 0.024 0.000 1.149 90 G CA 0.209 45.320 45.100 0.018 0.000 0.785 90 G HN 0.596 nan 8.290 nan 0.000 0.536 91 E N -2.277 117.941 120.200 0.030 0.000 2.417 91 E HA 0.535 4.936 4.350 0.084 0.000 0.280 91 E C -2.030 174.600 176.600 0.050 0.000 1.112 91 E CA -0.582 55.841 56.400 0.039 0.000 0.863 91 E CB 1.411 31.131 29.700 0.034 0.000 1.346 91 E HN 0.398 nan 8.360 nan 0.000 0.443 92 A N 1.804 124.663 122.820 0.065 0.000 2.580 92 A HA 0.462 4.833 4.320 0.084 0.000 0.301 92 A C -1.209 176.438 177.584 0.106 0.000 1.054 92 A CA -0.588 51.500 52.037 0.085 0.000 0.751 92 A CB 1.508 20.567 19.000 0.098 0.000 1.275 92 A HN 0.329 nan 8.150 nan 0.000 0.403 93 K N 0.505 120.979 120.400 0.124 0.000 2.564 93 K HA 0.374 4.745 4.320 0.084 0.000 0.201 93 K C -0.783 175.978 176.600 0.269 0.000 1.086 93 K CA 0.237 56.621 56.287 0.163 0.000 1.062 93 K CB 0.710 33.280 32.500 0.116 0.000 0.849 93 K HN 0.706 nan 8.250 nan 0.000 0.529 94 I N -1.366 119.343 120.570 0.232 0.000 3.093 94 I HA 0.399 4.620 4.170 0.084 0.000 0.308 94 I C -0.938 175.283 176.117 0.174 0.000 1.303 94 I CA -0.744 60.660 61.300 0.173 0.000 0.975 94 I CB 1.817 39.839 38.000 0.037 0.000 1.286 94 I HN 0.039 nan 8.210 nan 0.000 0.459 95 G N 1.975 110.852 108.800 0.129 0.000 2.403 95 G HA2 0.473 4.483 3.960 0.084 0.000 0.259 95 G HA3 0.473 4.483 3.960 0.084 0.000 0.259 95 G C 0.157 175.157 174.900 0.166 0.000 1.244 95 G CA 0.450 45.671 45.100 0.202 0.000 0.849 95 G HN 1.648 nan 8.290 nan 0.000 0.532 96 T N 0.685 115.349 114.554 0.183 0.000 3.473 96 T HA -0.167 4.234 4.350 0.084 0.000 0.403 96 T C -0.598 174.132 174.700 0.050 0.000 0.768 96 T CA 0.522 62.690 62.100 0.113 0.000 2.009 96 T CB -1.246 67.698 68.868 0.127 0.000 1.715 96 T HN 0.531 nan 8.240 nan 0.000 0.666 97 P HA -0.120 nan 4.420 nan 0.000 0.218 97 P C 1.239 178.542 177.300 0.004 0.000 1.146 97 P CA 1.222 64.342 63.100 0.033 0.000 0.813 97 P CB -0.028 31.695 31.700 0.039 0.000 0.778 98 N N -0.723 117.961 118.700 -0.026 0.000 2.494 98 N HA 0.009 4.800 4.740 0.084 0.000 0.182 98 N C 0.479 175.943 175.510 -0.076 0.000 1.076 98 N CA 0.503 53.521 53.050 -0.053 0.000 0.908 98 N CB -0.109 38.331 38.487 -0.079 0.000 0.967 98 N HN 0.178 nan 8.380 nan 0.000 0.449 99 L N 0.382 121.561 121.223 -0.074 0.000 2.487 99 L HA 0.378 4.769 4.340 0.084 0.000 0.261 99 L C -2.787 174.111 176.870 0.047 0.000 1.223 99 L CA -1.544 53.259 54.840 -0.062 0.000 0.883 99 L CB 1.568 43.485 42.059 -0.237 0.000 1.065 99 L HN -0.250 nan 8.230 nan 0.000 0.488 100 P HA 0.138 nan 4.420 nan 0.000 0.265 100 P C -0.190 177.215 177.300 0.174 0.000 1.187 100 P CA 0.561 63.723 63.100 0.105 0.000 0.766 100 P CB 0.327 32.071 31.700 0.073 0.000 0.820 101 E N -0.379 119.922 120.200 0.168 0.000 2.637 101 E HA -0.299 4.102 4.350 0.084 0.000 0.265 101 E C 0.317 177.077 176.600 0.266 0.000 1.073 101 E CA 0.035 56.544 56.400 0.182 0.000 0.778 101 E CB -2.129 27.641 29.700 0.115 0.000 1.362 101 E HN 0.466 nan 8.360 nan 0.000 0.413 102 F N -0.386 119.639 119.950 0.126 0.000 2.084 102 F HA -0.119 4.458 4.527 0.084 0.000 0.296 102 F C 2.004 177.825 175.800 0.035 0.000 1.111 102 F CA 1.989 60.022 58.000 0.055 0.000 1.224 102 F CB -0.188 38.579 39.000 -0.389 0.000 0.991 102 F HN 0.136 nan 8.300 nan 0.000 0.471 103 W N 0.087 121.485 121.300 0.163 0.000 2.378 103 W HA -0.124 4.585 4.660 0.082 0.000 0.313 103 W C 2.296 178.776 176.519 -0.066 0.000 1.197 103 W CA 0.819 58.167 57.345 0.005 0.000 1.304 103 W CB -0.981 28.540 29.460 0.102 0.000 1.148 103 W HN 0.120 nan 8.180 nan 0.000 0.494 104 L N 1.454 122.811 121.223 0.223 0.000 1.976 104 L HA -0.274 4.117 4.340 0.084 0.000 0.223 104 L C 2.268 179.131 176.870 -0.011 0.000 1.081 104 L CA 2.090 56.977 54.840 0.078 0.000 0.784 104 L CB -1.108 41.002 42.059 0.086 0.000 0.896 104 L HN -0.016 nan 8.230 nan 0.000 0.438 105 R N -0.672 119.814 120.500 -0.025 0.000 2.096 105 R HA -0.089 4.301 4.340 0.084 0.000 0.235 105 R C 2.234 178.442 176.300 -0.153 0.000 1.127 105 R CA 1.207 57.234 56.100 -0.122 0.000 0.968 105 R CB -0.603 29.568 30.300 -0.214 0.000 0.861 105 R HN 0.626 nan 8.270 nan 0.000 0.440 106 A N 1.177 123.899 122.820 -0.163 0.000 1.898 106 A HA -0.112 4.259 4.320 0.084 0.000 0.216 106 A C 2.145 179.661 177.584 -0.114 0.000 1.181 106 A CA 1.052 52.998 52.037 -0.152 0.000 0.620 106 A CB -0.472 18.309 19.000 -0.364 0.000 0.819 106 A HN 0.169 nan 8.150 nan 0.000 0.442 107 L N -1.181 119.980 121.223 -0.103 0.000 2.083 107 L HA -0.166 4.225 4.340 0.084 0.000 0.209 107 L C 2.793 179.570 176.870 -0.154 0.000 1.083 107 L CA 1.146 55.890 54.840 -0.159 0.000 0.752 107 L CB -0.516 41.436 42.059 -0.178 0.000 0.899 107 L HN 0.293 nan 8.230 nan 0.000 0.433 108 R N 0.285 120.715 120.500 -0.116 0.000 2.189 108 R HA -0.070 4.321 4.340 0.084 0.000 0.223 108 R C 1.350 177.617 176.300 -0.055 0.000 1.092 108 R CA 0.811 56.857 56.100 -0.091 0.000 0.989 108 R CB -0.355 29.894 30.300 -0.086 0.000 0.876 108 R HN 0.403 nan 8.270 nan 0.000 0.457 109 N N 0.541 119.223 118.700 -0.029 0.000 2.398 109 N HA -0.048 4.743 4.740 0.084 0.000 0.188 109 N C 0.021 175.634 175.510 0.171 0.000 1.122 109 N CA 0.193 53.278 53.050 0.057 0.000 0.866 109 N CB -0.031 38.503 38.487 0.078 0.000 0.970 109 N HN 0.133 nan 8.380 nan 0.000 0.462 110 N N 0.891 119.606 118.700 0.025 0.000 2.438 110 N HA 0.111 4.901 4.740 0.084 0.000 0.282 110 N C 0.182 175.694 175.510 0.004 0.000 1.037 110 N CA -0.190 52.857 53.050 -0.005 0.000 0.942 110 N CB 0.800 39.096 38.487 -0.318 0.000 1.136 110 N HN -0.093 nan 8.380 nan 0.000 0.481 111 N N 1.673 120.400 118.700 0.045 0.000 2.188 111 N HA -0.084 4.706 4.740 0.084 0.000 0.184 111 N C 1.205 176.731 175.510 0.027 0.000 1.018 111 N CA 1.433 54.498 53.050 0.025 0.000 0.858 111 N CB -0.183 38.318 38.487 0.023 0.000 0.989 111 N HN 0.550 nan 8.380 nan 0.000 0.426 112 T N 0.248 114.817 114.554 0.025 0.000 2.851 112 T HA 0.029 4.430 4.350 0.084 0.000 0.262 112 T C 2.120 176.855 174.700 0.058 0.000 1.043 112 T CA 0.673 62.802 62.100 0.048 0.000 1.140 112 T CB -0.217 68.667 68.868 0.028 0.000 0.872 112 T HN -0.046 nan 8.240 nan 0.000 0.446 113 V N 1.433 121.341 119.914 -0.010 0.000 2.323 113 V HA -0.133 4.037 4.120 0.084 0.000 0.244 113 V C 2.733 178.803 176.094 -0.040 0.000 1.041 113 V CA 1.809 64.083 62.300 -0.043 0.000 1.025 113 V CB -0.937 30.805 31.823 -0.136 0.000 0.656 113 V HN 0.500 nan 8.190 nan 0.000 0.451 114 S N -0.468 115.207 115.700 -0.040 0.000 2.387 114 S HA -0.350 4.170 4.470 0.084 0.000 0.230 114 S C 2.133 176.763 174.600 0.049 0.000 1.035 114 S CA 2.190 60.373 58.200 -0.029 0.000 1.014 114 S CB -0.544 62.645 63.200 -0.017 0.000 0.836 114 S HN 0.798 nan 8.310 nan 0.000 0.466 115 H N 1.246 120.303 119.070 -0.023 0.000 2.390 115 H HA -0.073 4.532 4.556 0.082 0.000 0.298 115 H C 2.005 177.345 175.328 0.019 0.000 1.106 115 H CA 2.234 58.283 56.048 0.002 0.000 1.297 115 H CB -0.555 29.216 29.762 0.015 0.000 1.375 115 H HN 0.390 nan 8.280 nan 0.000 0.509 116 V N -1.601 118.296 119.914 -0.029 0.000 2.992 116 V HA 0.182 4.352 4.120 0.084 0.000 0.250 116 V C 1.376 177.483 176.094 0.022 0.000 1.090 116 V CA 0.280 62.554 62.300 -0.043 0.000 1.101 116 V CB -0.306 31.554 31.823 0.062 0.000 0.743 116 V HN 0.146 nan 8.190 nan 0.000 0.468 117 I N 2.863 123.409 120.570 -0.041 0.000 2.576 117 I HA 0.164 4.385 4.170 0.084 0.000 0.288 117 I C 0.592 176.646 176.117 -0.106 0.000 1.126 117 I CA 0.392 61.616 61.300 -0.127 0.000 1.362 117 I CB 0.024 37.875 38.000 -0.249 0.000 1.419 117 I HN 0.332 nan 8.210 nan 0.000 0.533 118 E N 4.995 125.103 120.200 -0.153 0.000 2.292 118 E HA 0.130 4.531 4.350 0.084 0.000 0.258 118 E C 0.497 176.921 176.600 -0.294 0.000 1.115 118 E CA -0.458 55.788 56.400 -0.257 0.000 0.929 118 E CB 0.813 30.253 29.700 -0.435 0.000 1.161 118 E HN 0.421 nan 8.360 nan 0.000 0.453 119 D N 0.193 120.452 120.400 -0.235 0.000 2.144 119 D HA -0.139 4.551 4.640 0.084 0.000 0.200 119 D C 1.641 177.909 176.300 -0.053 0.000 0.978 119 D CA 1.060 55.002 54.000 -0.097 0.000 0.833 119 D CB -0.108 40.684 40.800 -0.014 0.000 0.961 119 D HN 0.525 nan 8.370 nan 0.000 0.470 120 H N 0.188 119.303 119.070 0.075 0.000 2.491 120 H HA -0.021 4.586 4.556 0.084 0.000 0.290 120 H C 0.680 176.066 175.328 0.098 0.000 1.050 120 H CA 0.786 56.882 56.048 0.081 0.000 1.309 120 H CB -0.016 29.787 29.762 0.067 0.000 1.392 120 H HN 0.041 nan 8.280 nan 0.000 0.554 121 D N 1.448 121.866 120.400 0.030 0.000 2.224 121 D HA -0.086 4.604 4.640 0.084 0.000 0.205 121 D C 1.917 178.333 176.300 0.194 0.000 0.965 121 D CA 0.450 54.608 54.000 0.263 0.000 0.852 121 D CB -0.069 40.863 40.800 0.219 0.000 0.947 121 D HN 0.570 nan 8.370 nan 0.000 0.494 122 E N 0.806 121.056 120.200 0.083 0.000 2.097 122 E HA -0.215 4.186 4.350 0.084 0.000 0.196 122 E C 1.886 178.557 176.600 0.118 0.000 1.000 122 E CA 1.213 57.660 56.400 0.079 0.000 0.804 122 E CB -0.030 29.696 29.700 0.043 0.000 0.740 122 E HN 0.537 nan 8.360 nan 0.000 0.454 123 E N 0.273 120.547 120.200 0.123 0.000 2.418 123 E HA -0.114 4.286 4.350 0.084 0.000 0.197 123 E C 1.778 178.485 176.600 0.178 0.000 1.026 123 E CA 0.591 57.100 56.400 0.182 0.000 0.862 123 E CB -0.052 29.810 29.700 0.271 0.000 0.799 123 E HN 0.351 nan 8.360 nan 0.000 0.518 124 I N 0.546 121.088 120.570 -0.046 0.000 2.731 124 I HA -0.081 4.140 4.170 0.084 0.000 0.260 124 I C 2.237 178.598 176.117 0.406 0.000 1.138 124 I CA 0.328 61.554 61.300 -0.124 0.000 1.461 124 I CB -0.119 37.571 38.000 -0.516 0.000 1.128 124 I HN 0.110 nan 8.210 nan 0.000 0.438 125 L N 1.254 122.755 121.223 0.465 0.000 2.376 125 L HA -0.097 4.293 4.340 0.084 0.000 0.219 125 L C 2.653 179.757 176.870 0.390 0.000 1.133 125 L CA 0.655 55.809 54.840 0.522 0.000 0.816 125 L CB -0.554 41.676 42.059 0.284 0.000 0.933 125 L HN 0.222 nan 8.230 nan 0.000 0.449 126 V N -3.844 116.223 119.914 0.255 0.000 2.568 126 V HA -0.299 3.872 4.120 0.084 0.000 0.253 126 V C 1.788 177.926 176.094 0.074 0.000 1.072 126 V CA 1.508 63.866 62.300 0.096 0.000 1.084 126 V CB -1.299 30.475 31.823 -0.081 0.000 0.676 126 V HN 0.335 nan 8.190 nan 0.000 0.469 127 Y N -0.206 120.299 120.300 0.342 0.000 2.490 127 Y HA 0.467 5.067 4.550 0.084 0.000 0.281 127 Y C 1.045 177.192 175.900 0.412 0.000 1.174 127 Y CA -0.825 57.486 58.100 0.352 0.000 1.295 127 Y CB 0.111 38.764 38.460 0.322 0.000 1.062 127 Y HN 0.225 nan 8.280 nan 0.000 0.522 128 L N 1.639 123.145 121.223 0.472 0.000 2.456 128 L HA 0.089 4.479 4.340 0.084 0.000 0.277 128 L C 0.600 177.589 176.870 0.199 0.000 1.124 128 L CA 0.308 55.201 54.840 0.088 0.000 0.880 128 L CB 0.223 42.294 42.059 0.020 0.000 1.192 128 L HN 0.112 nan 8.230 nan 0.000 0.463 129 N N 2.217 120.986 118.700 0.115 0.000 2.415 129 N HA 0.036 4.827 4.740 0.084 0.000 0.176 129 N C -0.431 175.194 175.510 0.191 0.000 1.042 129 N CA 0.395 53.570 53.050 0.207 0.000 0.902 129 N CB 0.084 38.660 38.487 0.148 0.000 0.986 129 N HN 0.611 nan 8.380 nan 0.000 0.447 130 D N -1.016 119.217 120.400 -0.278 0.000 2.663 130 D HA 0.386 5.076 4.640 0.084 0.000 0.233 130 D C -1.476 174.231 176.300 -0.988 0.000 1.240 130 D CA -0.456 53.216 54.000 -0.546 0.000 0.774 130 D CB 1.713 42.346 40.800 -0.277 0.000 1.443 130 D HN -0.199 nan 8.370 nan 0.000 0.441 131 I N 1.925 121.709 120.570 -1.310 0.000 2.533 131 I HA 0.528 4.748 4.170 0.084 0.000 0.290 131 I C -0.023 175.695 176.117 -0.664 0.000 1.056 131 I CA -0.694 59.984 61.300 -1.036 0.000 1.057 131 I CB 2.153 39.424 38.000 -1.214 0.000 1.240 131 I HN 0.071 nan 8.210 nan 0.000 0.423 132 R N 3.381 123.596 120.500 -0.476 0.000 2.837 132 R HA 0.724 5.114 4.340 0.084 0.000 0.271 132 R C -1.593 174.551 176.300 -0.260 0.000 0.993 132 R CA -0.590 55.310 56.100 -0.332 0.000 0.931 132 R CB 2.584 32.784 30.300 -0.166 0.000 1.206 132 R HN 0.720 nan 8.270 nan 0.000 0.474 133 C N 1.487 120.654 119.300 -0.221 0.000 2.498 133 C HA 0.656 5.167 4.460 0.084 0.000 0.316 133 C C -1.451 173.504 174.990 -0.059 0.000 1.209 133 C CA -0.392 58.553 59.018 -0.122 0.000 1.518 133 C CB 0.508 28.128 27.740 -0.199 0.000 2.147 133 C HN 0.879 nan 8.230 nan 0.000 0.483 134 D N 2.969 123.374 120.400 0.009 0.000 2.477 134 D HA 0.563 5.254 4.640 0.084 0.000 0.234 134 D C -1.301 174.991 176.300 -0.014 0.000 1.048 134 D CA -0.291 53.722 54.000 0.022 0.000 0.959 134 D CB 0.674 41.529 40.800 0.091 0.000 1.408 134 D HN 0.494 nan 8.370 nan 0.000 0.496 135 Y N -0.228 120.129 120.300 0.094 0.000 2.432 135 Y HA 0.533 5.130 4.550 0.078 0.000 0.322 135 Y C 0.121 176.060 175.900 0.065 0.000 1.246 135 Y CA -1.052 57.084 58.100 0.060 0.000 1.268 135 Y CB 0.581 39.005 38.460 -0.058 0.000 1.276 135 Y HN 0.161 nan 8.280 nan 0.000 0.499 136 I N 1.181 121.899 120.570 0.247 0.000 2.392 136 I HA 0.528 4.749 4.170 0.084 0.000 0.295 136 I C 0.435 176.631 176.117 0.131 0.000 0.985 136 I CA -0.576 60.818 61.300 0.156 0.000 1.221 136 I CB 0.478 38.558 38.000 0.133 0.000 1.366 136 I HN 0.649 nan 8.210 nan 0.000 0.467 144 E N -0.149 120.126 120.200 0.124 0.000 2.808 144 E HA 0.891 5.291 4.350 0.084 0.000 0.213 144 E C 0.711 177.404 176.600 0.156 0.000 0.784 144 E CA -0.183 56.293 56.400 0.127 0.000 1.154 144 E CB 1.567 31.314 29.700 0.080 0.000 1.693 144 E HN 1.419 nan 8.360 nan 0.000 0.422 145 G N -0.472 108.429 108.800 0.167 0.000 2.323 145 G HA2 0.414 4.425 3.960 0.084 0.000 0.291 145 G HA3 0.414 4.425 3.960 0.084 0.000 0.291 145 G C -1.940 173.143 174.900 0.305 0.000 1.278 145 G CA -0.381 44.800 45.100 0.135 0.000 0.860 145 G HN 0.406 nan 8.290 nan 0.000 0.504 146 F N -1.357 118.679 119.950 0.143 0.000 2.665 146 F HA 0.808 5.382 4.527 0.078 0.000 0.308 146 F C -1.129 174.740 175.800 0.114 0.000 1.112 146 F CA -1.572 56.521 58.000 0.155 0.000 0.972 146 F CB 1.065 40.168 39.000 0.171 0.000 1.295 146 F HN 0.476 nan 8.300 nan 0.000 0.440 147 I N 3.741 124.472 120.570 0.269 0.000 2.336 147 I HA 0.407 4.627 4.170 0.084 0.000 0.292 147 I C -0.758 175.521 176.117 0.271 0.000 0.991 147 I CA -0.733 60.678 61.300 0.185 0.000 1.227 147 I CB 1.703 39.761 38.000 0.096 0.000 1.366 147 I HN 0.548 nan 8.210 nan 0.000 0.466 148 L N 5.536 126.954 121.223 0.326 0.000 2.272 148 L HA 0.379 4.770 4.340 0.084 0.000 0.289 148 L C -0.042 176.946 176.870 0.196 0.000 1.032 148 L CA -0.111 54.876 54.840 0.245 0.000 0.810 148 L CB 1.439 43.763 42.059 0.443 0.000 1.205 148 L HN 0.566 nan 8.230 nan 0.000 0.422 149 S N 3.369 119.046 115.700 -0.038 0.000 2.433 149 S HA 0.551 5.072 4.470 0.084 0.000 0.310 149 S C -0.662 173.810 174.600 -0.214 0.000 1.097 149 S CA -0.380 57.809 58.200 -0.019 0.000 1.103 149 S CB 0.405 63.628 63.200 0.037 0.000 0.992 149 S HN 0.251 nan 8.310 nan 0.000 0.469 150 F N 3.719 123.650 119.950 -0.032 0.000 2.308 150 F HA 0.307 4.883 4.527 0.082 0.000 0.370 150 F C 0.903 176.549 175.800 -0.256 0.000 1.100 150 F CA -0.730 57.196 58.000 -0.124 0.000 1.108 150 F CB 0.686 39.737 39.000 0.085 0.000 1.293 150 F HN 0.504 nan 8.300 nan 0.000 0.478 151 H N 4.375 123.326 119.070 -0.198 0.000 2.652 151 H HA 0.273 4.879 4.556 0.083 0.000 0.298 151 H C -0.735 174.490 175.328 -0.173 0.000 1.076 151 H CA -0.216 55.779 56.048 -0.088 0.000 1.360 151 H CB 1.022 30.736 29.762 -0.081 0.000 1.421 151 H HN 0.410 nan 8.280 nan 0.000 0.464 152 F N 0.796 120.885 119.950 0.233 0.000 2.507 152 F HA 0.462 5.040 4.527 0.084 0.000 0.327 152 F C 0.659 176.572 175.800 0.188 0.000 1.068 152 F CA -0.834 57.309 58.000 0.238 0.000 0.965 152 F CB 1.253 40.409 39.000 0.259 0.000 1.192 152 F HN 0.516 nan 8.300 nan 0.000 0.476 153 A N 2.277 125.347 122.820 0.416 0.000 2.332 153 A HA 0.597 4.967 4.320 0.084 0.000 0.258 153 A C -2.525 175.162 177.584 0.172 0.000 1.087 153 A CA -1.594 50.615 52.037 0.286 0.000 0.802 153 A CB -0.436 18.761 19.000 0.328 0.000 1.042 153 A HN 0.430 nan 8.150 nan 0.000 0.489 154 P HA 0.167 nan 4.420 nan 0.000 0.264 154 P C -0.989 176.196 177.300 -0.191 0.000 1.193 154 P CA 0.274 63.360 63.100 -0.022 0.000 0.763 154 P CB 0.134 31.843 31.700 0.015 0.000 0.810 155 N N 2.222 120.694 118.700 -0.380 0.000 2.494 155 N HA 0.455 5.245 4.740 0.084 0.000 0.270 155 N C -2.584 172.633 175.510 -0.490 0.000 1.285 155 N CA -1.917 50.669 53.050 -0.774 0.000 0.812 155 N CB 0.656 38.429 38.487 -1.191 0.000 1.557 155 N HN 0.024 nan 8.380 nan 0.000 0.487 156 P HA 0.086 nan 4.420 nan 0.000 0.242 156 P C -0.040 177.030 177.300 -0.383 0.000 1.197 156 P CA 0.592 63.407 63.100 -0.476 0.000 0.765 156 P CB -0.081 31.275 31.700 -0.573 0.000 0.936 157 F N 0.324 120.176 119.950 -0.164 0.000 2.274 157 F HA 0.184 4.762 4.527 0.086 0.000 0.288 157 F C 1.320 177.093 175.800 -0.045 0.000 1.069 157 F CA 0.592 58.560 58.000 -0.053 0.000 1.343 157 F CB -0.326 38.555 39.000 -0.199 0.000 1.089 157 F HN -0.172 nan 8.300 nan 0.000 0.517 158 F N -2.941 116.910 119.950 -0.165 0.000 2.686 158 F HA 0.450 5.028 4.527 0.085 0.000 0.311 158 F C 0.752 176.220 175.800 -0.554 0.000 1.128 158 F CA -1.358 56.232 58.000 -0.683 0.000 0.946 158 F CB 0.620 39.155 39.000 -0.776 0.000 1.336 158 F HN -0.227 nan 8.300 nan 0.000 0.457 159 S N -0.881 114.597 115.700 -0.371 0.000 2.501 159 S HA 0.115 4.635 4.470 0.084 0.000 0.220 159 S C -0.002 174.614 174.600 0.027 0.000 0.997 159 S CA 0.051 58.198 58.200 -0.088 0.000 0.919 159 S CB -1.024 62.129 63.200 -0.080 0.000 0.778 159 S HN 0.643 nan 8.310 nan 0.000 0.523 160 N N 2.974 121.709 118.700 0.060 0.000 2.411 160 N HA 0.115 4.905 4.740 0.084 0.000 0.261 160 N C 1.046 176.655 175.510 0.165 0.000 1.248 160 N CA 0.539 53.591 53.050 0.003 0.000 0.885 160 N CB 0.858 39.170 38.487 -0.292 0.000 1.062 160 N HN 0.461 nan 8.380 nan 0.000 0.471 161 S N 0.767 116.530 115.700 0.104 0.000 2.458 161 S HA 0.102 4.623 4.470 0.084 0.000 0.223 161 S C 0.536 175.236 174.600 0.167 0.000 1.019 161 S CA 0.030 58.326 58.200 0.160 0.000 0.937 161 S CB 0.377 63.643 63.200 0.110 0.000 0.788 161 S HN 0.244 nan 8.310 nan 0.000 0.511 162 V N 1.611 121.552 119.914 0.046 0.000 2.841 162 V HA 0.500 4.670 4.120 0.084 0.000 0.310 162 V C -1.040 175.004 176.094 -0.083 0.000 1.090 162 V CA -0.851 61.408 62.300 -0.069 0.000 0.930 162 V CB 2.010 33.665 31.823 -0.280 0.000 1.014 162 V HN 0.371 nan 8.190 nan 0.000 0.425 163 L N 4.093 125.294 121.223 -0.038 0.000 2.333 163 L HA 0.739 5.130 4.340 0.084 0.000 0.280 163 L C 0.109 177.061 176.870 0.137 0.000 1.004 163 L CA -0.345 54.386 54.840 -0.182 0.000 0.820 163 L CB 2.244 43.897 42.059 -0.677 0.000 1.247 163 L HN 0.830 nan 8.230 nan 0.000 0.416 164 T N -0.422 114.222 114.554 0.149 0.000 2.912 164 T HA 0.679 5.080 4.350 0.084 0.000 0.288 164 T C -0.606 174.277 174.700 0.305 0.000 1.030 164 T CA -0.919 61.345 62.100 0.273 0.000 1.020 164 T CB 2.642 71.570 68.868 0.101 0.000 1.056 164 T HN 0.387 nan 8.240 nan 0.000 0.480 165 K N 1.073 121.636 120.400 0.273 0.000 2.541 165 K HA 0.542 4.913 4.320 0.084 0.000 0.250 165 K C -1.242 175.258 176.600 -0.168 0.000 0.950 165 K CA -0.325 55.939 56.287 -0.039 0.000 0.805 165 K CB 1.646 34.057 32.500 -0.149 0.000 1.166 165 K HN 0.757 nan 8.250 nan 0.000 0.430 166 T N 4.613 118.927 114.554 -0.400 0.000 2.756 166 T HA 0.350 4.750 4.350 0.084 0.000 0.290 166 T C -1.106 173.127 174.700 -0.778 0.000 0.985 166 T CA -0.248 61.576 62.100 -0.460 0.000 0.955 166 T CB 0.074 68.703 68.868 -0.398 0.000 0.930 166 T HN 0.334 nan 8.240 nan 0.000 0.451 167 Y N 3.372 123.260 120.300 -0.687 0.000 2.385 167 Y HA 0.305 4.913 4.550 0.097 0.000 0.341 167 Y C 1.073 176.587 175.900 -0.644 0.000 0.965 167 Y CA -0.891 56.802 58.100 -0.678 0.000 1.180 167 Y CB 0.596 38.545 38.460 -0.850 0.000 1.139 167 Y HN 0.573 nan 8.280 nan 0.000 0.502 168 H N 4.330 123.264 119.070 -0.227 0.000 2.487 168 H HA 0.577 5.184 4.556 0.084 0.000 0.333 168 H C -0.445 174.862 175.328 -0.035 0.000 1.114 168 H CA -0.115 55.861 56.048 -0.120 0.000 1.310 168 H CB 1.602 31.285 29.762 -0.133 0.000 1.462 168 H HN 0.696 nan 8.280 nan 0.000 0.516 169 M N 1.056 120.742 119.600 0.143 0.000 2.721 169 M HA 0.512 5.043 4.480 0.084 0.000 0.271 169 M C -0.405 175.960 176.300 0.108 0.000 1.259 169 M CA -0.550 54.809 55.300 0.098 0.000 0.835 169 M CB 2.489 35.146 32.600 0.096 0.000 1.689 169 M HN 0.675 nan 8.290 nan 0.000 0.470 179 V N 1.271 121.202 119.914 0.029 0.000 2.383 179 V HA 0.407 4.578 4.120 0.084 0.000 0.275 179 V C -0.122 175.955 176.094 -0.029 0.000 1.036 179 V CA -0.440 61.856 62.300 -0.007 0.000 0.889 179 V CB 0.807 32.643 31.823 0.023 0.000 0.985 179 V HN 0.343 nan 8.190 nan 0.000 0.459 180 L N 5.689 126.856 121.223 -0.093 0.000 2.305 180 L HA 0.390 4.781 4.340 0.084 0.000 0.281 180 L C 0.671 177.542 176.870 0.002 0.000 1.085 180 L CA 0.538 55.325 54.840 -0.088 0.000 0.813 180 L CB 0.919 42.850 42.059 -0.215 0.000 1.157 180 L HN 0.557 nan 8.230 nan 0.000 0.436 181 L N 3.624 124.886 121.223 0.064 0.000 2.185 181 L HA 0.274 4.664 4.340 0.084 0.000 0.198 181 L C 0.011 177.001 176.870 0.201 0.000 1.079 181 L CA 0.161 55.074 54.840 0.121 0.000 0.780 181 L CB -0.278 41.880 42.059 0.165 0.000 0.955 181 L HN 0.859 nan 8.230 nan 0.000 0.462 182 H N -2.151 116.951 119.070 0.053 0.000 2.987 182 H HA 0.424 5.031 4.556 0.084 0.000 0.316 182 H C -1.001 174.349 175.328 0.037 0.000 1.380 182 H CA -0.626 55.446 56.048 0.041 0.000 1.160 182 H CB 1.201 30.974 29.762 0.018 0.000 1.865 182 H HN -0.044 nan 8.280 nan 0.000 0.521 183 T N -0.529 113.853 114.554 -0.286 0.000 2.908 183 T HA 0.654 5.055 4.350 0.084 0.000 0.290 183 T C -0.577 173.886 174.700 -0.395 0.000 1.034 183 T CA -0.972 60.832 62.100 -0.493 0.000 1.010 183 T CB 2.207 70.751 68.868 -0.540 0.000 1.068 183 T HN 0.721 nan 8.240 nan 0.000 0.481 184 E N 0.076 120.024 120.200 -0.419 0.000 2.266 184 E HA 0.687 5.088 4.350 0.084 0.000 0.268 184 E C -1.009 175.421 176.600 -0.283 0.000 0.879 184 E CA -1.182 55.069 56.400 -0.249 0.000 0.762 184 E CB 2.292 31.920 29.700 -0.121 0.000 1.199 184 E HN 0.993 nan 8.360 nan 0.000 0.422 185 A N 1.163 123.859 122.820 -0.207 0.000 2.515 185 A HA 0.663 5.033 4.320 0.084 0.000 0.296 185 A C -0.395 177.147 177.584 -0.069 0.000 1.094 185 A CA -0.840 51.123 52.037 -0.122 0.000 0.718 185 A CB 1.414 20.323 19.000 -0.150 0.000 1.307 185 A HN 0.580 nan 8.150 nan 0.000 0.408 186 T N -0.699 113.834 114.554 -0.035 0.000 2.907 186 T HA 0.455 4.856 4.350 0.084 0.000 0.298 186 T C -0.005 174.594 174.700 -0.168 0.000 1.017 186 T CA -0.376 61.655 62.100 -0.116 0.000 1.118 186 T CB 0.530 69.299 68.868 -0.164 0.000 0.948 186 T HN 0.761 nan 8.240 nan 0.000 0.531 187 V N 5.186 124.997 119.914 -0.171 0.000 2.403 187 V HA 0.141 4.312 4.120 0.084 0.000 0.265 187 V C 0.850 176.737 176.094 -0.345 0.000 1.034 187 V CA -0.365 61.820 62.300 -0.190 0.000 1.036 187 V CB -0.814 30.934 31.823 -0.124 0.000 1.032 187 V HN 0.801 nan 8.190 nan 0.000 0.478 188 I N 4.940 125.198 120.570 -0.520 0.000 2.662 188 I HA 0.021 4.241 4.170 0.084 0.000 0.285 188 I C 0.595 176.225 176.117 -0.812 0.000 1.161 188 I CA 0.381 61.095 61.300 -0.976 0.000 1.415 188 I CB 0.184 37.206 38.000 -1.630 0.000 1.385 188 I HN 0.533 nan 8.210 nan 0.000 0.552 189 D N 7.242 127.246 120.400 -0.659 0.000 2.631 189 D HA 0.087 4.778 4.640 0.084 0.000 0.227 189 D C -0.360 175.692 176.300 -0.413 0.000 1.146 189 D CA -0.154 53.606 54.000 -0.401 0.000 1.009 189 D CB 0.050 40.673 40.800 -0.295 0.000 1.057 189 D HN 0.298 nan 8.370 nan 0.000 0.509 190 W N 0.865 122.042 121.300 -0.206 0.000 2.209 190 W HA 0.000 4.710 4.660 0.083 0.000 0.344 190 W C 0.819 177.237 176.519 -0.169 0.000 1.285 190 W CA -0.383 56.876 57.345 -0.144 0.000 1.267 190 W CB 0.176 29.601 29.460 -0.059 0.000 1.167 190 W HN 0.220 nan 8.180 nan 0.000 0.574 191 Y N 0.995 121.453 120.300 0.264 0.000 2.326 191 Y HA 0.066 4.667 4.550 0.085 0.000 0.324 191 Y C 0.592 176.548 175.900 0.092 0.000 1.291 191 Y CA -1.133 57.034 58.100 0.112 0.000 1.348 191 Y CB 0.094 38.569 38.460 0.024 0.000 1.294 191 Y HN 0.294 nan 8.280 nan 0.000 0.525 192 D N 1.509 122.052 120.400 0.238 0.000 2.450 192 D HA 0.009 4.699 4.640 0.084 0.000 0.247 192 D C 0.106 176.448 176.300 0.070 0.000 1.162 192 D CA 0.929 54.997 54.000 0.113 0.000 0.879 192 D CB 0.087 40.928 40.800 0.068 0.000 1.163 192 D HN 0.551 nan 8.370 nan 0.000 0.472 193 N N 2.214 120.937 118.700 0.039 0.000 2.863 193 N HA -0.222 4.568 4.740 0.084 0.000 0.245 193 N C 0.105 175.627 175.510 0.021 0.000 1.001 193 N CA 0.685 53.742 53.050 0.011 0.000 0.901 193 N CB -0.630 37.857 38.487 -0.000 0.000 1.124 193 N HN 0.392 nan 8.380 nan 0.000 0.582 194 K N 0.561 121.002 120.400 0.069 0.000 2.438 194 K HA 0.243 4.613 4.320 0.084 0.000 0.205 194 K C -0.181 176.459 176.600 0.067 0.000 1.033 194 K CA -0.142 56.231 56.287 0.144 0.000 1.089 194 K CB 0.237 32.873 32.500 0.227 0.000 0.857 194 K HN 0.122 nan 8.250 nan 0.000 0.522 195 N N 1.852 120.423 118.700 -0.216 0.000 2.415 195 N HA 0.028 4.819 4.740 0.084 0.000 0.250 195 N C 0.954 176.058 175.510 -0.677 0.000 1.127 195 N CA -0.023 52.534 53.050 -0.822 0.000 0.945 195 N CB 0.372 38.451 38.487 -0.679 0.000 1.196 195 N HN 0.250 nan 8.380 nan 0.000 0.499 196 I N 1.135 121.229 120.570 -0.793 0.000 2.315 196 I HA -0.187 4.034 4.170 0.084 0.000 0.248 196 I C 1.498 177.347 176.117 -0.446 0.000 1.117 196 I CA 0.795 61.828 61.300 -0.444 0.000 1.404 196 I CB -0.161 37.715 38.000 -0.206 0.000 1.071 196 I HN 0.302 nan 8.210 nan 0.000 0.419 197 L N 0.974 121.852 121.223 -0.575 0.000 2.137 197 L HA -0.147 4.244 4.340 0.084 0.000 0.213 197 L C 1.035 177.774 176.870 -0.218 0.000 1.085 197 L CA 1.571 56.179 54.840 -0.387 0.000 0.760 197 L CB -0.765 41.067 42.059 -0.377 0.000 0.893 197 L HN 0.338 nan 8.230 nan 0.000 0.434 198 K N -1.031 119.209 120.400 -0.266 0.000 2.156 198 K HA 0.411 4.782 4.320 0.084 0.000 0.250 198 K C 0.981 177.483 176.600 -0.163 0.000 0.955 198 K CA 0.019 56.209 56.287 -0.163 0.000 0.855 198 K CB 1.521 33.932 32.500 -0.149 0.000 1.101 198 K HN -0.175 nan 8.250 nan 0.000 0.434 199 K N 1.995 122.330 120.400 -0.107 0.000 1.974 199 K HA -0.181 4.190 4.320 0.084 0.000 0.229 199 K C 0.905 177.448 176.600 -0.095 0.000 1.038 199 K CA 2.079 58.309 56.287 -0.095 0.000 1.034 199 K CB -0.678 31.789 32.500 -0.055 0.000 0.742 199 K HN 0.910 nan 8.250 nan 0.000 0.446 200 N N -3.977 114.683 118.700 -0.066 0.000 3.398 200 N HA -0.024 4.767 4.740 0.084 0.000 0.284 200 N C -0.109 175.381 175.510 -0.032 0.000 1.287 200 N CA 0.151 53.170 53.050 -0.051 0.000 0.762 200 N CB -0.209 38.254 38.487 -0.041 0.000 1.669 200 N HN 0.282 nan 8.380 nan 0.000 0.353 201 V N 0.634 120.534 119.914 -0.023 0.000 4.875 201 V HA 0.133 4.304 4.120 0.084 0.000 0.260 201 V C 1.273 177.360 176.094 -0.011 0.000 1.090 201 V CA 1.186 63.477 62.300 -0.015 0.000 0.710 201 V CB 0.472 32.289 31.823 -0.011 0.000 1.136 201 V HN 0.470 nan 8.190 nan 0.000 0.336 202 V N -0.842 119.068 119.914 -0.007 0.000 3.013 202 V HA 0.295 4.466 4.120 0.084 0.000 0.238 202 V C 1.249 177.341 176.094 -0.004 0.000 1.161 202 V CA 1.168 63.465 62.300 -0.005 0.000 1.170 202 V CB -0.499 31.323 31.823 -0.002 0.000 0.917 202 V HN 0.849 nan 8.190 nan 0.000 0.478 217 Q N 3.030 122.827 119.800 -0.006 0.000 2.394 217 Q HA 0.561 4.952 4.340 0.084 0.000 0.248 217 Q C -0.561 175.434 176.000 -0.008 0.000 0.992 217 Q CA -0.246 55.552 55.803 -0.008 0.000 0.888 217 Q CB 1.432 30.164 28.738 -0.010 0.000 1.257 217 Q HN 0.674 nan 8.270 nan 0.000 0.462 218 Q N 0.853 120.648 119.800 -0.009 0.000 2.321 218 Q HA 0.378 4.768 4.340 0.084 0.000 0.270 218 Q C -1.058 174.934 176.000 -0.014 0.000 1.032 218 Q CA -0.408 55.389 55.803 -0.009 0.000 0.784 218 Q CB 2.423 31.157 28.738 -0.006 0.000 1.264 218 Q HN 0.547 nan 8.270 nan 0.000 0.448 219 T N -0.082 114.464 114.554 -0.014 0.000 2.856 219 T HA 0.810 5.210 4.350 0.084 0.000 0.283 219 T C -1.190 173.499 174.700 -0.018 0.000 1.008 219 T CA -0.446 61.642 62.100 -0.021 0.000 0.997 219 T CB 1.265 70.119 68.868 -0.023 0.000 0.992 219 T HN 0.555 nan 8.240 nan 0.000 0.454 220 V N 1.540 121.440 119.914 -0.023 0.000 2.739 220 V HA 0.721 4.892 4.120 0.084 0.000 0.293 220 V C 0.007 176.091 176.094 -0.017 0.000 1.199 220 V CA -0.739 61.552 62.300 -0.014 0.000 0.931 220 V CB 0.704 32.522 31.823 -0.009 0.000 1.052 220 V HN 1.332 nan 8.190 nan 0.000 0.441 221 N N 3.127 121.825 118.700 -0.004 0.000 2.374 221 N HA 0.697 5.487 4.740 0.084 0.000 0.241 221 N C 0.151 175.681 175.510 0.033 0.000 1.262 221 N CA 1.063 54.123 53.050 0.016 0.000 0.880 221 N CB 0.568 39.084 38.487 0.048 0.000 1.105 221 N HN 1.655 nan 8.380 nan 0.000 0.438 222 R N -0.887 119.651 120.500 0.063 0.000 2.710 222 R HA 0.556 4.947 4.340 0.084 0.000 0.270 222 R C -1.730 174.701 176.300 0.218 0.000 1.021 222 R CA -0.796 55.357 56.100 0.088 0.000 0.889 222 R CB 0.208 30.509 30.300 0.003 0.000 1.243 222 R HN 0.524 nan 8.270 nan 0.000 0.464 223 D N 0.187 120.732 120.400 0.242 0.000 2.399 223 D HA 0.426 5.117 4.640 0.084 0.000 0.241 223 D C -0.584 175.945 176.300 0.382 0.000 1.133 223 D CA 0.820 55.022 54.000 0.336 0.000 0.890 223 D CB 0.942 41.865 40.800 0.204 0.000 1.201 223 D HN 0.487 nan 8.370 nan 0.000 0.432 224 S N 0.841 116.759 115.700 0.363 0.000 2.543 224 S HA 0.132 4.652 4.470 0.084 0.000 0.274 224 S C -0.021 174.717 174.600 0.231 0.000 1.149 224 S CA -0.804 57.586 58.200 0.317 0.000 0.866 224 S CB 0.454 63.808 63.200 0.257 0.000 1.111 224 S HN 0.429 nan 8.310 nan 0.000 0.457 225 F N 3.855 123.788 119.950 -0.029 0.000 2.115 225 F HA -0.071 4.505 4.527 0.081 0.000 0.300 225 F C 0.938 176.649 175.800 -0.147 0.000 1.092 225 F CA 1.893 59.755 58.000 -0.230 0.000 1.245 225 F CB -0.334 38.336 39.000 -0.549 0.000 0.995 225 F HN 0.665 nan 8.300 nan 0.000 0.481 226 F N -0.798 119.219 119.950 0.110 0.000 2.816 226 F HA 0.023 4.602 4.527 0.087 0.000 0.302 226 F C 1.960 177.838 175.800 0.130 0.000 1.178 226 F CA 0.641 58.733 58.000 0.154 0.000 1.421 226 F CB -1.249 37.955 39.000 0.340 0.000 1.114 226 F HN 0.124 nan 8.300 nan 0.000 0.573 227 H N -1.812 117.384 119.070 0.210 0.000 2.546 227 H HA -0.115 4.491 4.556 0.084 0.000 0.277 227 H C 1.961 177.282 175.328 -0.012 0.000 1.004 227 H CA 0.420 56.538 56.048 0.116 0.000 1.231 227 H CB -0.080 29.738 29.762 0.095 0.000 1.382 227 H HN 0.277 nan 8.280 nan 0.000 0.580 228 F N 0.419 120.218 119.950 -0.252 0.000 2.250 228 F HA -0.171 4.403 4.527 0.079 0.000 0.301 228 F C 0.262 175.657 175.800 -0.674 0.000 1.077 228 F CA 0.980 58.625 58.000 -0.592 0.000 1.348 228 F CB -0.140 38.142 39.000 -1.198 0.000 1.040 228 F HN -0.026 nan 8.300 nan 0.000 0.509 229 F N 1.019 120.859 119.950 -0.183 0.000 2.759 229 F HA 0.280 4.860 4.527 0.088 0.000 0.322 229 F C 0.224 175.888 175.800 -0.227 0.000 1.199 229 F CA -0.293 57.557 58.000 -0.249 0.000 1.272 229 F CB -0.562 38.333 39.000 -0.176 0.000 1.467 229 F HN -0.312 nan 8.300 nan 0.000 0.561 230 T N -1.581 112.827 114.554 -0.244 0.000 2.907 230 T HA 0.609 5.009 4.350 0.084 0.000 0.290 230 T C -0.246 174.139 174.700 -0.524 0.000 1.066 230 T CA -0.941 60.987 62.100 -0.286 0.000 1.012 230 T CB 1.851 70.583 68.868 -0.227 0.000 1.184 230 T HN 0.013 nan 8.240 nan 0.000 0.522 231 S N -0.065 115.311 115.700 -0.539 0.000 2.578 231 S HA 0.726 5.246 4.470 0.084 0.000 0.301 231 S C -0.989 173.236 174.600 -0.625 0.000 1.091 231 S CA -0.785 57.123 58.200 -0.487 0.000 1.032 231 S CB 0.952 64.021 63.200 -0.219 0.000 1.064 231 S HN 0.764 nan 8.310 nan 0.000 0.508 232 H N -0.089 118.950 119.070 -0.053 0.000 2.943 232 H HA 0.683 5.289 4.556 0.084 0.000 0.323 232 H C -0.424 174.929 175.328 0.042 0.000 1.296 232 H CA -1.059 54.978 56.048 -0.018 0.000 1.155 232 H CB 1.485 31.223 29.762 -0.041 0.000 1.882 232 H HN 0.413 nan 8.280 nan 0.000 0.553 233 K N -0.185 120.324 120.400 0.181 0.000 2.315 233 K HA 0.700 5.070 4.320 0.084 0.000 0.264 233 K C -1.700 174.935 176.600 0.059 0.000 0.928 233 K CA -0.852 55.496 56.287 0.101 0.000 0.768 233 K CB 2.629 35.154 32.500 0.043 0.000 1.477 233 K HN 0.201 nan 8.250 nan 0.000 0.363 234 V N 1.937 121.866 119.914 0.026 0.000 2.769 234 V HA 0.111 4.282 4.120 0.084 0.000 0.247 234 V C -2.396 173.697 176.094 -0.002 0.000 1.794 234 V CA -1.156 61.149 62.300 0.008 0.000 0.860 234 V CB 1.613 33.439 31.823 0.005 0.000 1.327 234 V HN 0.907 nan 8.190 nan 0.000 0.476 248 V N 1.722 121.631 119.914 -0.009 0.000 2.759 248 V HA -0.095 4.076 4.120 0.084 0.000 0.256 248 V C 2.047 178.134 176.094 -0.012 0.000 1.080 248 V CA 1.992 64.285 62.300 -0.010 0.000 1.101 248 V CB -0.511 31.308 31.823 -0.006 0.000 0.698 248 V HN 0.453 nan 8.190 nan 0.000 0.477 249 A N -0.538 122.277 122.820 -0.008 0.000 1.874 249 A HA -0.195 4.175 4.320 0.084 0.000 0.214 249 A C 2.164 179.741 177.584 -0.012 0.000 1.189 249 A CA 1.388 53.421 52.037 -0.006 0.000 0.615 249 A CB -0.397 18.602 19.000 -0.001 0.000 0.830 249 A HN 0.497 nan 8.150 nan 0.000 0.443 250 Q N -0.102 119.689 119.800 -0.015 0.000 2.077 250 Q HA -0.176 4.214 4.340 0.084 0.000 0.206 250 Q C 2.018 177.994 176.000 -0.041 0.000 0.989 250 Q CA 1.983 57.772 55.803 -0.023 0.000 0.853 250 Q CB -0.469 28.257 28.738 -0.021 0.000 0.907 250 Q HN 0.686 nan 8.270 nan 0.000 0.418 251 L N 0.041 121.239 121.223 -0.042 0.000 2.017 251 L HA -0.226 4.165 4.340 0.084 0.000 0.208 251 L C 2.505 179.334 176.870 -0.068 0.000 1.073 251 L CA 1.623 56.426 54.840 -0.062 0.000 0.745 251 L CB -0.460 41.574 42.059 -0.042 0.000 0.894 251 L HN 0.315 nan 8.230 nan 0.000 0.432 252 E N 0.146 120.323 120.200 -0.038 0.000 2.051 252 E HA -0.286 4.115 4.350 0.084 0.000 0.192 252 E C 2.306 178.893 176.600 -0.022 0.000 0.991 252 E CA 1.260 57.645 56.400 -0.026 0.000 0.799 252 E CB -0.127 29.568 29.700 -0.008 0.000 0.748 252 E HN 0.305 nan 8.360 nan 0.000 0.449 253 M N 0.790 120.379 119.600 -0.019 0.000 2.279 253 M HA -0.110 4.420 4.480 0.084 0.000 0.264 253 M C 1.821 178.114 176.300 -0.013 0.000 1.062 253 M CA 1.248 56.546 55.300 -0.004 0.000 1.099 253 M CB -0.242 32.359 32.600 0.001 0.000 1.394 253 M HN 0.265 nan 8.290 nan 0.000 0.426 254 I N -0.005 120.530 120.570 -0.058 0.000 2.353 254 I HA -0.280 3.941 4.170 0.084 0.000 0.248 254 I C 1.976 178.046 176.117 -0.078 0.000 1.119 254 I CA 0.690 61.931 61.300 -0.097 0.000 1.417 254 I CB -0.326 37.543 38.000 -0.218 0.000 1.078 254 I HN 0.189 nan 8.210 nan 0.000 0.421 255 I N 0.626 121.152 120.570 -0.072 0.000 2.353 255 I HA -0.201 4.019 4.170 0.084 0.000 0.248 255 I C 2.377 178.548 176.117 0.090 0.000 1.119 255 I CA 1.474 62.772 61.300 -0.005 0.000 1.417 255 I CB -0.548 37.438 38.000 -0.024 0.000 1.078 255 I HN 0.160 nan 8.210 nan 0.000 0.421 256 E N -0.056 120.189 120.200 0.075 0.000 2.152 256 E HA -0.089 4.312 4.350 0.084 0.000 0.192 256 E C 2.302 178.984 176.600 0.138 0.000 0.983 256 E CA 0.948 57.418 56.400 0.117 0.000 0.818 256 E CB -0.300 29.448 29.700 0.080 0.000 0.758 256 E HN 0.563 nan 8.360 nan 0.000 0.467 257 G N 0.989 109.855 108.800 0.110 0.000 2.426 257 G HA2 -0.229 3.782 3.960 0.084 0.000 0.214 257 G HA3 -0.229 3.782 3.960 0.084 0.000 0.214 257 G C 1.335 176.328 174.900 0.154 0.000 1.156 257 G CA 0.511 45.681 45.100 0.117 0.000 0.802 257 G HN 0.175 nan 8.290 nan 0.000 0.534 258 D N -0.341 120.164 120.400 0.175 0.000 2.117 258 D HA -0.170 4.521 4.640 0.084 0.000 0.197 258 D C 1.925 178.425 176.300 0.333 0.000 0.987 258 D CA 0.719 54.871 54.000 0.254 0.000 0.829 258 D CB -0.108 40.813 40.800 0.201 0.000 0.961 258 D HN 0.272 nan 8.370 nan 0.000 0.460 259 Y N 1.705 122.087 120.300 0.138 0.000 2.293 259 Y HA -0.060 4.522 4.550 0.054 0.000 0.291 259 Y C 2.281 178.206 175.900 0.041 0.000 1.137 259 Y CA 1.557 59.682 58.100 0.042 0.000 1.202 259 Y CB -0.310 38.166 38.460 0.027 0.000 0.990 259 Y HN 0.015 nan 8.280 nan 0.000 0.537 260 E N -0.871 119.352 120.200 0.038 0.000 2.118 260 E HA -0.180 4.220 4.350 0.084 0.000 0.195 260 E C 2.121 178.689 176.600 -0.054 0.000 0.992 260 E CA 1.510 57.888 56.400 -0.037 0.000 0.804 260 E CB -0.096 29.635 29.700 0.052 0.000 0.741 260 E HN 0.342 nan 8.360 nan 0.000 0.458 261 V N 0.765 120.701 119.914 0.037 0.000 2.283 261 V HA -0.222 3.948 4.120 0.084 0.000 0.243 261 V C 2.354 178.449 176.094 0.002 0.000 1.039 261 V CA 1.717 64.040 62.300 0.039 0.000 1.016 261 V CB -0.658 31.234 31.823 0.115 0.000 0.650 261 V HN 0.400 nan 8.190 nan 0.000 0.449 262 A N -0.536 122.339 122.820 0.092 0.000 1.978 262 A HA -0.207 4.163 4.320 0.084 0.000 0.220 262 A C 2.150 179.650 177.584 -0.140 0.000 1.170 262 A CA 2.112 54.204 52.037 0.092 0.000 0.636 262 A CB -0.482 18.498 19.000 -0.032 0.000 0.810 262 A HN 0.455 nan 8.150 nan 0.000 0.448 263 L N -0.818 120.210 121.223 -0.326 0.000 2.068 263 L HA -0.048 4.343 4.340 0.084 0.000 0.204 263 L C 2.584 179.319 176.870 -0.225 0.000 1.076 263 L CA 2.507 57.120 54.840 -0.378 0.000 0.753 263 L CB -0.831 40.933 42.059 -0.492 0.000 0.910 263 L HN 0.353 nan 8.230 nan 0.000 0.439 264 T N 0.265 114.721 114.554 -0.163 0.000 2.624 264 T HA -0.256 4.145 4.350 0.084 0.000 0.268 264 T C 1.885 176.495 174.700 -0.149 0.000 1.041 264 T CA 2.393 64.421 62.100 -0.119 0.000 1.159 264 T CB -0.471 68.338 68.868 -0.100 0.000 0.863 264 T HN 0.288 nan 8.240 nan 0.000 0.434 265 I N 0.758 121.242 120.570 -0.144 0.000 2.113 265 I HA -0.181 4.039 4.170 0.084 0.000 0.238 265 I C 2.703 178.701 176.117 -0.199 0.000 1.070 265 I CA 1.404 62.612 61.300 -0.154 0.000 1.332 265 I CB -0.418 37.529 38.000 -0.089 0.000 1.044 265 I HN 0.146 nan 8.210 nan 0.000 0.402 266 K N 0.992 121.264 120.400 -0.214 0.000 2.074 266 K HA -0.244 4.126 4.320 0.084 0.000 0.209 266 K C 1.596 178.028 176.600 -0.279 0.000 1.048 266 K CA 2.101 58.211 56.287 -0.296 0.000 0.926 266 K CB 0.012 32.236 32.500 -0.461 0.000 0.713 266 K HN 0.417 nan 8.250 nan 0.000 0.444 267 E N -1.580 118.481 120.200 -0.230 0.000 2.490 267 E HA 0.088 4.488 4.350 0.084 0.000 0.209 267 E C 1.571 178.063 176.600 -0.180 0.000 0.971 267 E CA -0.154 56.133 56.400 -0.188 0.000 0.988 267 E CB 0.728 30.358 29.700 -0.116 0.000 1.029 267 E HN 0.198 nan 8.360 nan 0.000 0.496 268 R N -0.261 120.160 120.500 -0.131 0.000 2.342 268 R HA 0.224 4.615 4.340 0.084 0.000 0.179 268 R C 1.974 178.288 176.300 0.024 0.000 0.989 268 R CA -0.074 56.065 56.100 0.065 0.000 1.125 268 R CB 0.042 30.502 30.300 0.267 0.000 1.211 268 R HN 0.002 nan 8.270 nan 0.000 0.568 269 I N 2.102 122.578 120.570 -0.158 0.000 2.090 269 I HA -0.238 3.983 4.170 0.084 0.000 0.236 269 I C 2.616 178.724 176.117 -0.015 0.000 1.064 269 I CA 1.684 62.882 61.300 -0.170 0.000 1.324 269 I CB -0.958 36.922 38.000 -0.200 0.000 1.044 269 I HN 0.123 nan 8.210 nan 0.000 0.399 270 I N 1.063 121.561 120.570 -0.119 0.000 2.118 270 I HA -0.253 3.967 4.170 0.084 0.000 0.241 270 I C -0.225 175.803 176.117 -0.149 0.000 1.070 270 I CA 1.988 63.188 61.300 -0.166 0.000 1.327 270 I CB -1.924 35.844 38.000 -0.387 0.000 1.034 270 I HN 0.181 nan 8.210 nan 0.000 0.405 271 P HA -0.142 nan 4.420 nan 0.000 0.216 271 P C 0.466 177.622 177.300 -0.239 0.000 1.153 271 P CA 1.552 64.398 63.100 -0.425 0.000 0.844 271 P CB -0.013 30.991 31.700 -1.159 0.000 0.787 272 Y N -2.163 118.235 120.300 0.163 0.000 2.734 272 Y HA 0.568 5.165 4.550 0.077 0.000 0.278 272 Y C 1.821 177.858 175.900 0.228 0.000 1.108 272 Y CA -1.139 57.054 58.100 0.156 0.000 1.211 272 Y CB -1.253 37.275 38.460 0.114 0.000 1.182 272 Y HN -0.126 nan 8.280 nan 0.000 0.547 273 A N 0.270 123.254 122.820 0.274 0.000 1.869 273 A HA -0.220 4.150 4.320 0.084 0.000 0.218 273 A C 2.354 179.980 177.584 0.070 0.000 1.203 273 A CA 2.474 54.606 52.037 0.158 0.000 0.638 273 A CB -1.038 18.002 19.000 0.066 0.000 0.831 273 A HN 0.340 nan 8.150 nan 0.000 0.450 274 V N 0.340 120.366 119.914 0.187 0.000 2.490 274 V HA -0.250 3.921 4.120 0.084 0.000 0.250 274 V C 1.905 178.108 176.094 0.181 0.000 1.061 274 V CA 2.937 65.358 62.300 0.202 0.000 1.064 274 V CB -0.820 31.111 31.823 0.179 0.000 0.670 274 V HN 0.624 nan 8.190 nan 0.000 0.461 275 D N -1.206 119.275 120.400 0.136 0.000 2.144 275 D HA -0.133 4.557 4.640 0.084 0.000 0.200 275 D C 1.921 178.207 176.300 -0.024 0.000 0.978 275 D CA 1.514 55.533 54.000 0.032 0.000 0.833 275 D CB -0.291 40.482 40.800 -0.046 0.000 0.961 275 D HN 0.619 nan 8.370 nan 0.000 0.470 276 Y N -0.377 119.945 120.300 0.036 0.000 2.242 276 Y HA -0.112 4.485 4.550 0.080 0.000 0.291 276 Y C 2.073 177.937 175.900 -0.061 0.000 1.137 276 Y CA 0.761 58.851 58.100 -0.016 0.000 1.181 276 Y CB -0.497 37.951 38.460 -0.020 0.000 0.989 276 Y HN -0.027 nan 8.280 nan 0.000 0.527 277 F N 0.391 120.282 119.950 -0.098 0.000 2.026 277 F HA -0.280 4.296 4.527 0.083 0.000 0.296 277 F C 1.934 177.678 175.800 -0.092 0.000 1.133 277 F CA 1.758 59.631 58.000 -0.212 0.000 1.188 277 F CB -0.714 38.045 39.000 -0.401 0.000 0.968 277 F HN -0.104 nan 8.300 nan 0.000 0.476 278 L N 0.595 121.968 121.223 0.251 0.000 2.263 278 L HA -0.069 4.321 4.340 0.084 0.000 0.216 278 L C 1.493 178.335 176.870 -0.046 0.000 1.111 278 L CA 1.075 55.983 54.840 0.113 0.000 0.773 278 L CB -1.367 40.778 42.059 0.142 0.000 0.906 278 L HN 0.595 nan 8.230 nan 0.000 0.439 279 G N 0.662 109.425 108.800 -0.063 0.000 2.303 279 G HA2 -0.242 3.769 3.960 0.084 0.000 0.260 279 G HA3 -0.242 3.769 3.960 0.084 0.000 0.260 279 G C 0.435 175.285 174.900 -0.084 0.000 1.106 279 G CA 0.259 45.310 45.100 -0.082 0.000 0.900 279 G HN 0.559 nan 8.290 nan 0.000 0.495 280 I N -3.050 117.453 120.570 -0.113 0.000 4.102 280 I HA 0.558 4.778 4.170 0.084 0.000 0.325 280 I C 0.510 176.505 176.117 -0.203 0.000 1.471 280 I CA -0.557 60.666 61.300 -0.128 0.000 1.133 280 I CB 0.044 37.985 38.000 -0.098 0.000 1.184 280 I HN 0.115 nan 8.210 nan 0.000 0.451 281 I N 0.000 120.388 120.570 -0.303 0.000 2.984 281 I HA 0.000 4.221 4.170 0.084 0.000 0.288 281 I CA 0.000 61.066 61.300 -0.390 0.000 1.566 281 I CB 0.000 37.507 38.000 -0.822 0.000 1.214 281 I HN 0.000 nan 8.210 nan 0.000 0.494