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 3lib_1_A DATA FIRST_RESID 39 DATA SEQUENCE EKLAYQQSVE MASNYANQFD ADMKANLAIA RTISTTMESY ETADRDEALL DATA SEQUENCE ILENLLRDNP HLLGTYVAFE PDAFDGKDAE YTNSPAHDGT GRFVPYWNKM DATA SEQUENCE NGTASVAPLL HYDSSDYYQL PKATEKDVLT EPYFYEGVFM VSYVSPIMKE DATA SEQUENCE GEFAGIGGVD VSLEYVDEVV SKVRTFDTGY AFMVSNSGVI LSHPTHKDWI DATA SEQUENCE GKKDLYDFGG EELEKASRDI KNGIGGHLET ADPTTGKTVI LFYEPVETGD DATA SEQUENCE FAFVLVVPKE EMLAGVADLR E 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 39 E HA 0.000 nan 4.350 nan 0.000 0.291 39 E C 0.000 176.586 176.600 -0.024 0.000 1.382 39 E CA 0.000 56.376 56.400 -0.041 0.000 0.976 39 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 40 K N -0.048 120.322 120.400 -0.050 0.000 3.436 40 K HA -0.173 4.148 4.320 0.002 0.000 0.294 40 K C 1.142 177.739 176.600 -0.005 0.000 0.831 40 K CA 1.262 57.473 56.287 -0.128 0.000 1.287 40 K CB -1.337 31.082 32.500 -0.135 0.000 1.233 40 K HN 0.394 nan 8.250 nan 0.000 0.540 41 L N 0.427 121.666 121.223 0.027 0.000 2.599 41 L HA 0.191 4.532 4.340 0.002 0.000 0.230 41 L C 2.345 179.268 176.870 0.088 0.000 1.141 41 L CA 0.717 55.589 54.840 0.053 0.000 0.877 41 L CB -0.446 41.634 42.059 0.035 0.000 1.009 41 L HN 0.327 nan 8.230 nan 0.000 0.447 42 A N 0.176 123.072 122.820 0.125 0.000 1.841 42 A HA -0.188 4.133 4.320 0.002 0.000 0.214 42 A C 2.051 179.785 177.584 0.250 0.000 1.195 42 A CA 1.199 53.355 52.037 0.198 0.000 0.611 42 A CB -0.714 18.433 19.000 0.244 0.000 0.835 42 A HN 0.256 nan 8.150 nan 0.000 0.443 43 Y N -0.021 120.292 120.300 0.022 0.000 2.040 43 Y HA -0.310 4.241 4.550 0.002 0.000 0.275 43 Y C 2.687 178.550 175.900 -0.061 0.000 1.171 43 Y CA 1.572 59.681 58.100 0.016 0.000 1.123 43 Y CB -1.227 37.262 38.460 0.048 0.000 0.963 43 Y HN 0.474 nan 8.280 nan 0.000 0.493 44 Q N -0.354 119.550 119.800 0.173 0.000 2.197 44 Q HA -0.322 4.019 4.340 0.002 0.000 0.211 44 Q C 2.347 178.340 176.000 -0.012 0.000 0.993 44 Q CA 2.213 58.061 55.803 0.074 0.000 0.883 44 Q CB -0.206 28.572 28.738 0.066 0.000 0.916 44 Q HN 0.596 nan 8.270 nan 0.000 0.418 45 Q N -1.223 118.563 119.800 -0.023 0.000 2.269 45 Q HA -0.042 4.299 4.340 0.002 0.000 0.201 45 Q C 1.774 177.690 176.000 -0.141 0.000 0.946 45 Q CA 0.903 56.676 55.803 -0.050 0.000 0.877 45 Q CB 0.273 29.014 28.738 0.005 0.000 0.963 45 Q HN 0.254 nan 8.270 nan 0.000 0.472 46 S N -0.366 115.140 115.700 -0.323 0.000 2.395 46 S HA -0.075 4.396 4.470 0.002 0.000 0.225 46 S C 1.929 176.137 174.600 -0.652 0.000 1.027 46 S CA 0.856 58.683 58.200 -0.622 0.000 0.965 46 S CB -0.016 62.380 63.200 -1.341 0.000 0.812 46 S HN 0.202 nan 8.310 nan 0.000 0.482 47 V N 1.900 121.468 119.914 -0.577 0.000 2.231 47 V HA -0.225 3.896 4.120 0.002 0.000 0.248 47 V C 2.492 178.513 176.094 -0.123 0.000 1.054 47 V CA 2.205 64.374 62.300 -0.217 0.000 1.015 47 V CB -0.738 31.064 31.823 -0.034 0.000 0.638 47 V HN 0.402 nan 8.190 nan 0.000 0.444 48 E N -0.595 119.542 120.200 -0.105 0.000 2.171 48 E HA -0.248 4.103 4.350 0.002 0.000 0.197 48 E C 2.071 178.620 176.600 -0.084 0.000 0.997 48 E CA 1.736 58.091 56.400 -0.075 0.000 0.810 48 E CB -0.249 29.415 29.700 -0.060 0.000 0.738 48 E HN 0.547 nan 8.360 nan 0.000 0.467 49 M N -1.309 118.243 119.600 -0.080 0.000 2.248 49 M HA 0.034 4.515 4.480 0.002 0.000 0.265 49 M C 2.142 178.468 176.300 0.043 0.000 1.079 49 M CA 1.015 56.288 55.300 -0.044 0.000 1.150 49 M CB -0.022 32.603 32.600 0.041 0.000 1.366 49 M HN 0.238 nan 8.290 nan 0.000 0.433 50 A N -0.441 122.417 122.820 0.063 0.000 1.892 50 A HA -0.221 4.100 4.320 0.002 0.000 0.218 50 A C 2.182 179.793 177.584 0.045 0.000 1.188 50 A CA 2.432 54.565 52.037 0.160 0.000 0.631 50 A CB -1.126 17.958 19.000 0.141 0.000 0.822 50 A HN 0.492 nan 8.150 nan 0.000 0.447 51 S N -0.288 115.408 115.700 -0.008 0.000 2.353 51 S HA -0.234 4.237 4.470 0.002 0.000 0.222 51 S C 2.167 176.712 174.600 -0.092 0.000 1.035 51 S CA 1.604 59.782 58.200 -0.037 0.000 1.025 51 S CB -0.618 62.559 63.200 -0.038 0.000 0.902 51 S HN 0.664 nan 8.310 nan 0.000 0.440 52 N N 0.152 118.764 118.700 -0.147 0.000 2.021 52 N HA -0.184 4.557 4.740 0.002 0.000 0.198 52 N C 1.664 177.001 175.510 -0.290 0.000 1.041 52 N CA 2.315 55.222 53.050 -0.239 0.000 0.862 52 N CB -0.781 37.502 38.487 -0.341 0.000 1.048 52 N HN 0.614 nan 8.380 nan 0.000 0.427 53 Y N 1.099 121.226 120.300 -0.288 0.000 2.081 53 Y HA -0.250 4.301 4.550 0.002 0.000 0.280 53 Y C 2.627 178.350 175.900 -0.295 0.000 1.163 53 Y CA 1.696 59.536 58.100 -0.432 0.000 1.135 53 Y CB -0.653 37.121 38.460 -1.143 0.000 0.970 53 Y HN 0.173 nan 8.280 nan 0.000 0.498 54 A N 0.538 123.224 122.820 -0.224 0.000 1.917 54 A HA -0.277 4.044 4.320 0.002 0.000 0.219 54 A C 2.028 179.668 177.584 0.094 0.000 1.182 54 A CA 2.222 54.264 52.037 0.008 0.000 0.633 54 A CB -0.763 18.272 19.000 0.057 0.000 0.819 54 A HN 0.508 nan 8.150 nan 0.000 0.448 55 N N -0.398 118.307 118.700 0.009 0.000 2.188 55 N HA -0.140 4.601 4.740 0.002 0.000 0.184 55 N C 1.930 177.431 175.510 -0.016 0.000 1.018 55 N CA 1.514 54.562 53.050 -0.003 0.000 0.858 55 N CB -0.456 38.005 38.487 -0.044 0.000 0.989 55 N HN 0.697 nan 8.380 nan 0.000 0.426 56 Q N -0.193 119.571 119.800 -0.060 0.000 2.030 56 Q HA -0.067 4.274 4.340 0.002 0.000 0.204 56 Q C 1.608 177.511 176.000 -0.161 0.000 0.986 56 Q CA 1.331 57.038 55.803 -0.159 0.000 0.843 56 Q CB -0.274 28.297 28.738 -0.279 0.000 0.904 56 Q HN 0.343 nan 8.270 nan 0.000 0.420 57 F N 0.645 120.607 119.950 0.020 0.000 2.451 57 F HA -0.144 4.384 4.527 0.002 0.000 0.299 57 F C 1.808 177.637 175.800 0.048 0.000 1.101 57 F CA 0.904 58.947 58.000 0.072 0.000 1.436 57 F CB -0.153 38.935 39.000 0.147 0.000 1.074 57 F HN 0.110 nan 8.300 nan 0.000 0.553 58 D N 0.206 120.700 120.400 0.156 0.000 2.149 58 D HA -0.111 4.530 4.640 0.002 0.000 0.201 58 D C 2.274 178.593 176.300 0.031 0.000 0.972 58 D CA 1.167 55.217 54.000 0.083 0.000 0.835 58 D CB -0.125 40.705 40.800 0.051 0.000 0.966 58 D HN 0.126 nan 8.370 nan 0.000 0.476 59 A N 0.566 123.382 122.820 -0.006 0.000 1.865 59 A HA -0.223 4.098 4.320 0.002 0.000 0.217 59 A C 2.072 179.633 177.584 -0.039 0.000 1.191 59 A CA 1.913 53.929 52.037 -0.036 0.000 0.623 59 A CB -0.835 18.128 19.000 -0.062 0.000 0.826 59 A HN 0.200 nan 8.150 nan 0.000 0.444 60 D N -0.394 119.984 120.400 -0.036 0.000 2.116 60 D HA -0.182 4.459 4.640 0.002 0.000 0.193 60 D C 2.056 178.327 176.300 -0.049 0.000 0.998 60 D CA 1.987 55.964 54.000 -0.040 0.000 0.836 60 D CB -0.227 40.579 40.800 0.009 0.000 0.951 60 D HN 0.560 nan 8.370 nan 0.000 0.449 61 M N -0.139 119.472 119.600 0.019 0.000 2.288 61 M HA -0.041 4.440 4.480 0.002 0.000 0.266 61 M C 2.168 178.444 176.300 -0.041 0.000 1.072 61 M CA 0.645 55.966 55.300 0.034 0.000 1.132 61 M CB 0.018 32.723 32.600 0.175 0.000 1.386 61 M HN -0.199 nan 8.290 nan 0.000 0.432 62 K N 1.206 121.591 120.400 -0.026 0.000 2.063 62 K HA -0.108 4.213 4.320 0.002 0.000 0.208 62 K C 2.054 178.600 176.600 -0.090 0.000 1.048 62 K CA 1.696 57.960 56.287 -0.038 0.000 0.928 62 K CB -0.157 32.328 32.500 -0.025 0.000 0.713 62 K HN 0.297 nan 8.250 nan 0.000 0.442 63 A N 1.203 123.956 122.820 -0.111 0.000 1.877 63 A HA -0.201 4.120 4.320 0.002 0.000 0.216 63 A C 1.773 179.237 177.584 -0.200 0.000 1.186 63 A CA 1.828 53.790 52.037 -0.125 0.000 0.620 63 A CB -0.740 18.199 19.000 -0.102 0.000 0.822 63 A HN 0.338 nan 8.150 nan 0.000 0.443 64 N N 0.090 118.584 118.700 -0.344 0.000 2.007 64 N HA -0.194 4.547 4.740 0.002 0.000 0.197 64 N C 1.585 176.825 175.510 -0.450 0.000 1.050 64 N CA 1.627 54.351 53.050 -0.544 0.000 0.856 64 N CB -0.906 36.862 38.487 -1.199 0.000 1.050 64 N HN 0.373 nan 8.380 nan 0.000 0.423 65 L N 1.106 122.062 121.223 -0.445 0.000 2.010 65 L HA -0.258 4.083 4.340 0.002 0.000 0.219 65 L C 2.131 178.958 176.870 -0.071 0.000 1.077 65 L CA 2.202 56.992 54.840 -0.083 0.000 0.773 65 L CB -1.122 40.975 42.059 0.064 0.000 0.892 65 L HN 0.253 nan 8.230 nan 0.000 0.436 66 A N -0.386 122.384 122.820 -0.084 0.000 1.915 66 A HA -0.304 4.017 4.320 0.002 0.000 0.220 66 A C 2.247 179.786 177.584 -0.074 0.000 1.198 66 A CA 2.662 54.660 52.037 -0.066 0.000 0.647 66 A CB -1.155 17.805 19.000 -0.066 0.000 0.825 66 A HN 0.606 nan 8.150 nan 0.000 0.456 67 I N -0.620 119.889 120.570 -0.102 0.000 2.226 67 I HA -0.260 3.911 4.170 0.002 0.000 0.245 67 I C 2.954 179.017 176.117 -0.090 0.000 1.100 67 I CA 1.029 62.272 61.300 -0.095 0.000 1.374 67 I CB -0.477 37.458 38.000 -0.109 0.000 1.057 67 I HN 0.379 nan 8.210 nan 0.000 0.413 68 A N 1.255 124.021 122.820 -0.090 0.000 1.841 68 A HA -0.189 4.132 4.320 0.002 0.000 0.214 68 A C 2.414 179.958 177.584 -0.067 0.000 1.195 68 A CA 1.441 53.425 52.037 -0.088 0.000 0.611 68 A CB -0.651 18.319 19.000 -0.049 0.000 0.835 68 A HN 0.283 nan 8.150 nan 0.000 0.443 69 R N -0.854 119.622 120.500 -0.041 0.000 2.119 69 R HA -0.149 4.192 4.340 0.002 0.000 0.246 69 R C 2.201 178.482 176.300 -0.033 0.000 1.146 69 R CA 1.994 58.077 56.100 -0.029 0.000 0.962 69 R CB -1.008 29.281 30.300 -0.018 0.000 0.863 69 R HN 0.536 nan 8.270 nan 0.000 0.442 70 T N 1.099 115.629 114.554 -0.040 0.000 2.857 70 T HA -0.018 4.333 4.350 0.002 0.000 0.266 70 T C 1.895 176.571 174.700 -0.040 0.000 1.048 70 T CA 0.933 63.012 62.100 -0.035 0.000 1.139 70 T CB -0.093 68.752 68.868 -0.038 0.000 0.874 70 T HN 0.145 nan 8.240 nan 0.000 0.455 71 I N 1.787 122.320 120.570 -0.062 0.000 2.286 71 I HA -0.194 3.977 4.170 0.002 0.000 0.248 71 I C 2.715 178.801 176.117 -0.052 0.000 1.115 71 I CA 1.393 62.650 61.300 -0.071 0.000 1.392 71 I CB -0.261 37.673 38.000 -0.111 0.000 1.065 71 I HN 0.321 nan 8.210 nan 0.000 0.418 72 S N -1.028 114.640 115.700 -0.053 0.000 2.421 72 S HA -0.095 4.376 4.470 0.002 0.000 0.224 72 S C 2.000 176.601 174.600 0.002 0.000 1.035 72 S CA 1.127 59.302 58.200 -0.041 0.000 0.953 72 S CB -0.568 62.593 63.200 -0.066 0.000 0.810 72 S HN 0.284 nan 8.310 nan 0.000 0.497 73 T N 2.210 116.765 114.554 0.003 0.000 2.803 73 T HA -0.068 4.283 4.350 0.002 0.000 0.269 73 T C 1.828 176.555 174.700 0.044 0.000 1.052 73 T CA 1.978 64.091 62.100 0.022 0.000 1.136 73 T CB -0.884 67.992 68.868 0.013 0.000 0.864 73 T HN 0.573 nan 8.240 nan 0.000 0.467 74 T N 2.253 116.828 114.554 0.036 0.000 2.701 74 T HA -0.013 4.338 4.350 0.002 0.000 0.263 74 T C 2.073 176.842 174.700 0.116 0.000 1.040 74 T CA 0.930 63.064 62.100 0.057 0.000 1.147 74 T CB -0.250 68.626 68.868 0.014 0.000 0.865 74 T HN 0.196 nan 8.240 nan 0.000 0.426 75 M N 1.074 120.745 119.600 0.118 0.000 2.202 75 M HA -0.095 4.386 4.480 0.002 0.000 0.262 75 M C 2.155 178.628 176.300 0.287 0.000 1.063 75 M CA 1.425 56.877 55.300 0.254 0.000 1.097 75 M CB -1.071 31.701 32.600 0.287 0.000 1.382 75 M HN 0.358 nan 8.290 nan 0.000 0.413 76 E N -0.083 120.220 120.200 0.173 0.000 2.085 76 E HA -0.135 4.216 4.350 0.002 0.000 0.194 76 E C 1.640 178.330 176.600 0.151 0.000 0.994 76 E CA 1.614 58.100 56.400 0.144 0.000 0.801 76 E CB 0.050 29.801 29.700 0.084 0.000 0.743 76 E HN 0.377 nan 8.360 nan 0.000 0.453 77 S N -0.537 115.255 115.700 0.153 0.000 2.593 77 S HA 0.000 4.471 4.470 0.002 0.000 0.217 77 S C -0.284 174.434 174.600 0.197 0.000 0.966 77 S CA -0.253 58.030 58.200 0.139 0.000 0.914 77 S CB 0.042 63.307 63.200 0.108 0.000 0.776 77 S HN 0.226 nan 8.310 nan 0.000 0.523 78 Y N 3.418 123.775 120.300 0.095 0.000 2.535 78 Y HA 0.269 4.820 4.550 0.002 0.000 0.349 78 Y C 1.076 177.005 175.900 0.049 0.000 0.992 78 Y CA -1.138 57.019 58.100 0.095 0.000 1.248 78 Y CB 0.120 38.682 38.460 0.169 0.000 1.124 78 Y HN -0.014 nan 8.280 nan 0.000 0.520 79 E N 2.062 122.113 120.200 -0.248 0.000 2.021 79 E HA -0.117 4.234 4.350 0.002 0.000 0.189 79 E C 1.876 178.157 176.600 -0.532 0.000 0.980 79 E CA 1.734 57.955 56.400 -0.299 0.000 0.803 79 E CB -0.398 29.188 29.700 -0.190 0.000 0.766 79 E HN 0.762 nan 8.360 nan 0.000 0.449 80 T N 1.441 115.567 114.554 -0.714 0.000 2.624 80 T HA -0.251 4.100 4.350 0.002 0.000 0.266 80 T C 1.196 175.500 174.700 -0.661 0.000 1.050 80 T CA 2.381 64.090 62.100 -0.651 0.000 1.163 80 T CB -0.552 67.955 68.868 -0.601 0.000 0.861 80 T HN 0.482 nan 8.240 nan 0.000 0.443 81 A N 1.501 123.724 122.820 -0.996 0.000 2.739 81 A HA -0.155 4.166 4.320 0.002 0.000 0.296 81 A C 0.224 177.616 177.584 -0.320 0.000 1.488 81 A CA 0.721 52.390 52.037 -0.612 0.000 0.746 81 A CB -2.019 16.401 19.000 -0.966 0.000 1.047 81 A HN 0.618 nan 8.150 nan 0.000 0.477 82 D N -0.281 120.206 120.400 0.145 0.000 2.313 82 D HA 0.360 5.001 4.640 0.002 0.000 0.239 82 D C 1.443 177.905 176.300 0.269 0.000 1.142 82 D CA -0.592 53.502 54.000 0.157 0.000 0.847 82 D CB 0.464 41.364 40.800 0.166 0.000 1.082 82 D HN 0.457 nan 8.370 nan 0.000 0.480 83 R N 2.628 123.164 120.500 0.059 0.000 2.133 83 R HA -0.157 4.184 4.340 0.002 0.000 0.247 83 R C 0.944 177.281 176.300 0.061 0.000 1.151 83 R CA 1.513 57.472 56.100 -0.235 0.000 0.971 83 R CB 0.057 29.979 30.300 -0.630 0.000 0.866 83 R HN 0.567 nan 8.270 nan 0.000 0.447 84 D N 0.144 120.618 120.400 0.124 0.000 2.123 84 D HA -0.144 4.497 4.640 0.002 0.000 0.200 84 D C 1.727 178.129 176.300 0.171 0.000 0.976 84 D CA 0.903 55.004 54.000 0.168 0.000 0.831 84 D CB -0.092 40.798 40.800 0.150 0.000 0.974 84 D HN 0.357 nan 8.370 nan 0.000 0.469 85 E N 0.908 121.209 120.200 0.168 0.000 2.031 85 E HA -0.159 4.192 4.350 0.002 0.000 0.193 85 E C 2.073 178.727 176.600 0.091 0.000 0.994 85 E CA 0.973 57.457 56.400 0.141 0.000 0.800 85 E CB 0.033 29.856 29.700 0.205 0.000 0.752 85 E HN 0.127 nan 8.360 nan 0.000 0.447 86 A N 1.279 124.169 122.820 0.116 0.000 1.863 86 A HA -0.285 4.036 4.320 0.002 0.000 0.218 86 A C 2.210 179.892 177.584 0.164 0.000 1.233 86 A CA 2.065 54.171 52.037 0.114 0.000 0.655 86 A CB -1.272 17.927 19.000 0.331 0.000 0.839 86 A HN 0.348 nan 8.150 nan 0.000 0.454 87 L N -0.930 120.468 121.223 0.291 0.000 2.064 87 L HA -0.270 4.071 4.340 0.002 0.000 0.216 87 L C 2.686 179.692 176.870 0.226 0.000 1.077 87 L CA 1.579 56.647 54.840 0.381 0.000 0.766 87 L CB -0.523 41.800 42.059 0.439 0.000 0.890 87 L HN 0.499 nan 8.230 nan 0.000 0.435 88 L N -0.397 120.898 121.223 0.119 0.000 1.976 88 L HA -0.270 4.071 4.340 0.002 0.000 0.209 88 L C 2.553 179.371 176.870 -0.086 0.000 1.071 88 L CA 1.721 56.561 54.840 -0.000 0.000 0.746 88 L CB -0.252 41.820 42.059 0.021 0.000 0.890 88 L HN 0.200 nan 8.230 nan 0.000 0.432 89 I N -0.216 120.324 120.570 -0.050 0.000 2.113 89 I HA -0.435 3.736 4.170 0.002 0.000 0.242 89 I C 2.485 178.534 176.117 -0.113 0.000 1.057 89 I CA 1.662 62.913 61.300 -0.081 0.000 1.314 89 I CB -0.466 37.487 38.000 -0.079 0.000 1.022 89 I HN 0.299 nan 8.210 nan 0.000 0.408 90 L N 0.072 121.252 121.223 -0.072 0.000 1.932 90 L HA -0.268 4.073 4.340 0.002 0.000 0.217 90 L C 2.649 179.331 176.870 -0.314 0.000 1.077 90 L CA 1.673 56.473 54.840 -0.066 0.000 0.765 90 L CB -0.869 41.294 42.059 0.175 0.000 0.888 90 L HN 0.295 nan 8.230 nan 0.000 0.433 91 E N 0.491 120.181 120.200 -0.849 0.000 2.196 91 E HA -0.350 4.001 4.350 0.002 0.000 0.222 91 E C 1.821 178.012 176.600 -0.682 0.000 1.072 91 E CA 2.512 58.039 56.400 -1.455 0.000 0.902 91 E CB -0.181 28.545 29.700 -1.624 0.000 0.780 91 E HN 0.480 nan 8.360 nan 0.000 0.467 92 N N -0.637 117.810 118.700 -0.421 0.000 2.396 92 N HA -0.066 4.675 4.740 0.002 0.000 0.180 92 N C 1.748 177.144 175.510 -0.189 0.000 1.028 92 N CA 0.456 53.352 53.050 -0.258 0.000 0.893 92 N CB 0.094 38.476 38.487 -0.176 0.000 0.967 92 N HN 0.144 nan 8.380 nan 0.000 0.440 93 L N 0.136 121.253 121.223 -0.175 0.000 2.179 93 L HA -0.004 4.338 4.340 0.002 0.000 0.208 93 L C 2.091 178.896 176.870 -0.109 0.000 1.096 93 L CA 0.412 55.180 54.840 -0.120 0.000 0.779 93 L CB -0.189 41.812 42.059 -0.097 0.000 0.922 93 L HN 0.299 nan 8.230 nan 0.000 0.443 94 L N 0.501 121.643 121.223 -0.134 0.000 2.056 94 L HA -0.217 4.124 4.340 0.002 0.000 0.207 94 L C 2.830 179.635 176.870 -0.108 0.000 1.078 94 L CA 1.572 56.355 54.840 -0.095 0.000 0.749 94 L CB -0.271 41.730 42.059 -0.095 0.000 0.901 94 L HN 0.335 nan 8.230 nan 0.000 0.433 95 R N -0.265 120.138 120.500 -0.160 0.000 2.115 95 R HA -0.212 4.129 4.340 0.002 0.000 0.230 95 R C 1.420 177.657 176.300 -0.105 0.000 1.111 95 R CA 2.047 58.064 56.100 -0.139 0.000 0.976 95 R CB -0.183 30.007 30.300 -0.182 0.000 0.870 95 R HN 0.305 nan 8.270 nan 0.000 0.445 96 D N -0.521 119.817 120.400 -0.104 0.000 2.349 96 D HA 0.087 4.728 4.640 0.002 0.000 0.214 96 D C -0.607 175.647 176.300 -0.077 0.000 1.063 96 D CA 0.091 54.040 54.000 -0.084 0.000 0.847 96 D CB 0.366 41.117 40.800 -0.081 0.000 0.933 96 D HN 0.133 nan 8.370 nan 0.000 0.513 97 N N 0.452 119.105 118.700 -0.079 0.000 2.762 97 N HA 0.137 4.878 4.740 0.002 0.000 0.252 97 N C -2.262 173.201 175.510 -0.079 0.000 1.269 97 N CA -0.995 52.014 53.050 -0.069 0.000 0.799 97 N CB 1.984 40.438 38.487 -0.055 0.000 1.173 97 N HN 0.048 nan 8.380 nan 0.000 0.516 98 P HA -0.058 nan 4.420 nan 0.000 0.223 98 P C 0.977 178.205 177.300 -0.120 0.000 1.151 98 P CA 1.039 64.052 63.100 -0.146 0.000 0.787 98 P CB 0.288 31.859 31.700 -0.215 0.000 0.788 99 H N -0.900 118.150 119.070 -0.033 0.000 2.546 99 H HA 0.115 4.672 4.556 0.002 0.000 0.277 99 H C 0.781 176.007 175.328 -0.171 0.000 1.004 99 H CA 0.400 56.363 56.048 -0.141 0.000 1.231 99 H CB -0.374 29.216 29.762 -0.288 0.000 1.382 99 H HN 0.189 nan 8.280 nan 0.000 0.580 100 L N 1.895 123.122 121.223 0.008 0.000 2.283 100 L HA 0.008 4.349 4.340 0.002 0.000 0.287 100 L C 1.763 178.672 176.870 0.064 0.000 1.073 100 L CA -0.148 54.706 54.840 0.025 0.000 0.822 100 L CB 1.469 43.539 42.059 0.019 0.000 1.186 100 L HN 0.167 nan 8.230 nan 0.000 0.436 101 L N 3.112 124.394 121.223 0.098 0.000 2.089 101 L HA -0.142 4.199 4.340 0.002 0.000 0.213 101 L C 0.840 177.770 176.870 0.099 0.000 1.079 101 L CA 1.687 56.596 54.840 0.116 0.000 0.758 101 L CB 0.049 42.198 42.059 0.150 0.000 0.891 101 L HN 0.840 nan 8.230 nan 0.000 0.433 102 G N -2.056 106.837 108.800 0.155 0.000 2.466 102 G HA2 0.383 4.344 3.960 0.002 0.000 0.291 102 G HA3 0.383 4.344 3.960 0.002 0.000 0.291 102 G C -1.208 173.892 174.900 0.332 0.000 1.460 102 G CA 0.112 45.308 45.100 0.159 0.000 0.791 102 G HN 0.106 nan 8.290 nan 0.000 0.505 103 T N -1.921 112.840 114.554 0.344 0.000 2.916 103 T HA 0.889 5.240 4.350 0.002 0.000 0.292 103 T C -0.833 174.178 174.700 0.518 0.000 1.055 103 T CA -0.762 61.528 62.100 0.316 0.000 1.009 103 T CB 1.958 70.887 68.868 0.102 0.000 1.118 103 T HN 1.855 nan 8.240 nan 0.000 0.497 104 Y N -1.828 118.553 120.300 0.136 0.000 2.662 104 Y HA 0.738 5.289 4.550 0.002 0.000 0.334 104 Y C -1.915 173.966 175.900 -0.032 0.000 1.185 104 Y CA -1.574 56.578 58.100 0.088 0.000 1.074 104 Y CB 0.741 39.263 38.460 0.102 0.000 1.330 104 Y HN 0.610 nan 8.280 nan 0.000 0.458 105 V N 1.680 121.571 119.914 -0.039 0.000 2.823 105 V HA 0.945 5.066 4.120 0.002 0.000 0.312 105 V C -0.868 175.137 176.094 -0.147 0.000 1.072 105 V CA -0.358 61.840 62.300 -0.170 0.000 0.937 105 V CB 1.807 33.486 31.823 -0.240 0.000 1.013 105 V HN 1.183 nan 8.190 nan 0.000 0.430 106 A N 4.331 127.074 122.820 -0.128 0.000 2.429 106 A HA 0.845 5.166 4.320 0.002 0.000 0.289 106 A C -1.429 176.106 177.584 -0.081 0.000 1.043 106 A CA -0.309 51.703 52.037 -0.042 0.000 0.722 106 A CB 0.823 19.885 19.000 0.102 0.000 1.243 106 A HN 0.539 nan 8.150 nan 0.000 0.415 107 F N 1.240 121.152 119.950 -0.063 0.000 2.458 107 F HA 0.435 4.963 4.527 0.001 0.000 0.330 107 F C 0.987 176.792 175.800 0.008 0.000 1.082 107 F CA -0.376 57.628 58.000 0.007 0.000 0.995 107 F CB 1.296 40.358 39.000 0.104 0.000 1.170 107 F HN 0.532 nan 8.300 nan 0.000 0.478 108 E N 2.217 122.538 120.200 0.203 0.000 2.418 108 E HA 0.066 4.417 4.350 0.002 0.000 0.261 108 E C -2.307 174.398 176.600 0.176 0.000 1.070 108 E CA -1.426 55.080 56.400 0.177 0.000 0.931 108 E CB 0.094 29.873 29.700 0.132 0.000 0.954 108 E HN 0.172 nan 8.360 nan 0.000 0.439 109 P HA -0.158 nan 4.420 nan 0.000 0.251 109 P C -0.167 177.210 177.300 0.128 0.000 1.154 109 P CA 0.963 64.135 63.100 0.121 0.000 0.805 109 P CB 0.113 31.877 31.700 0.106 0.000 0.759 110 D N 2.145 122.628 120.400 0.137 0.000 2.705 110 D HA -0.277 4.364 4.640 0.002 0.000 0.187 110 D C 1.372 177.741 176.300 0.115 0.000 1.015 110 D CA 1.702 55.770 54.000 0.112 0.000 1.030 110 D CB -1.319 39.529 40.800 0.079 0.000 1.100 110 D HN 0.435 nan 8.370 nan 0.000 0.439 111 A N 0.024 122.949 122.820 0.176 0.000 2.042 111 A HA -0.186 4.135 4.320 0.002 0.000 0.222 111 A C 1.972 179.679 177.584 0.205 0.000 1.167 111 A CA 2.092 54.263 52.037 0.224 0.000 0.649 111 A CB -0.836 18.352 19.000 0.313 0.000 0.809 111 A HN 0.538 nan 8.150 nan 0.000 0.457 112 F N 0.651 120.517 119.950 -0.140 0.000 2.123 112 F HA -0.034 4.494 4.527 0.002 0.000 0.289 112 F C 1.435 177.061 175.800 -0.290 0.000 1.099 112 F CA 1.484 59.144 58.000 -0.567 0.000 1.234 112 F CB 0.307 38.788 39.000 -0.866 0.000 1.034 112 F HN 0.397 nan 8.300 nan 0.000 0.479 113 D N -1.524 118.592 120.400 -0.474 0.000 2.562 113 D HA 0.181 4.822 4.640 0.002 0.000 0.246 113 D C 1.278 177.453 176.300 -0.208 0.000 1.347 113 D CA 0.559 54.251 54.000 -0.513 0.000 0.800 113 D CB 0.043 40.409 40.800 -0.722 0.000 1.111 113 D HN 0.454 nan 8.370 nan 0.000 0.508 114 G N 1.323 110.065 108.800 -0.095 0.000 2.196 114 G HA2 -0.392 3.569 3.960 0.002 0.000 0.268 114 G HA3 -0.392 3.569 3.960 0.002 0.000 0.268 114 G C 0.729 175.632 174.900 0.005 0.000 0.975 114 G CA 0.678 45.760 45.100 -0.030 0.000 0.648 114 G HN 0.460 nan 8.290 nan 0.000 0.538 115 K N 0.230 120.644 120.400 0.023 0.000 2.675 115 K HA 0.237 4.558 4.320 0.002 0.000 0.213 115 K C 0.894 177.596 176.600 0.171 0.000 1.074 115 K CA 0.018 56.358 56.287 0.088 0.000 1.172 115 K CB 0.302 32.880 32.500 0.130 0.000 0.927 115 K HN 0.144 nan 8.250 nan 0.000 0.471 116 D N 1.988 122.473 120.400 0.142 0.000 2.116 116 D HA -0.187 4.454 4.640 0.002 0.000 0.193 116 D C 1.856 178.245 176.300 0.149 0.000 0.998 116 D CA 1.410 55.514 54.000 0.175 0.000 0.836 116 D CB 0.050 40.935 40.800 0.143 0.000 0.951 116 D HN 0.324 nan 8.370 nan 0.000 0.449 117 A N 0.454 123.328 122.820 0.090 0.000 2.070 117 A HA -0.179 4.142 4.320 0.002 0.000 0.220 117 A C 1.977 179.569 177.584 0.014 0.000 1.159 117 A CA 1.201 53.269 52.037 0.051 0.000 0.656 117 A CB -0.355 18.664 19.000 0.032 0.000 0.800 117 A HN 0.215 nan 8.150 nan 0.000 0.453 118 E N -1.383 118.816 120.200 -0.001 0.000 2.046 118 E HA -0.158 4.193 4.350 0.002 0.000 0.190 118 E C 1.376 177.838 176.600 -0.231 0.000 0.982 118 E CA 1.249 57.567 56.400 -0.138 0.000 0.800 118 E CB -0.205 29.360 29.700 -0.224 0.000 0.756 118 E HN 0.836 nan 8.360 nan 0.000 0.449 119 Y N 0.800 121.033 120.300 -0.112 0.000 2.544 119 Y HA -0.012 4.539 4.550 0.002 0.000 0.286 119 Y C 1.183 176.940 175.900 -0.239 0.000 1.141 119 Y CA 0.314 58.253 58.100 -0.269 0.000 1.299 119 Y CB 0.175 38.371 38.460 -0.440 0.000 1.030 119 Y HN -0.145 nan 8.280 nan 0.000 0.543 120 T N 2.226 116.803 114.554 0.038 0.000 2.525 120 T HA -0.208 4.143 4.350 0.002 0.000 0.239 120 T C 0.785 175.503 174.700 0.030 0.000 1.047 120 T CA 1.102 63.237 62.100 0.057 0.000 1.215 120 T CB -0.491 68.405 68.868 0.047 0.000 1.025 120 T HN 0.656 nan 8.240 nan 0.000 0.487 121 N N 1.303 120.050 118.700 0.079 0.000 2.965 121 N HA -0.175 4.566 4.740 0.002 0.000 0.232 121 N C 0.271 175.817 175.510 0.060 0.000 0.913 121 N CA 1.324 54.417 53.050 0.073 0.000 0.981 121 N CB -1.636 36.877 38.487 0.043 0.000 1.077 121 N HN 0.919 nan 8.380 nan 0.000 0.589 122 S N 0.629 116.345 115.700 0.026 0.000 2.634 122 S HA 0.517 4.988 4.470 0.002 0.000 0.261 122 S C -2.449 172.254 174.600 0.171 0.000 1.271 122 S CA -0.805 57.417 58.200 0.038 0.000 0.985 122 S CB 1.186 64.364 63.200 -0.037 0.000 0.968 122 S HN -0.019 nan 8.310 nan 0.000 0.568 123 P HA 0.220 nan 4.420 nan 0.000 0.262 123 P C 0.468 177.958 177.300 0.318 0.000 1.182 123 P CA 1.475 64.683 63.100 0.180 0.000 0.761 123 P CB 0.271 32.047 31.700 0.127 0.000 0.795 124 A N 1.124 124.045 122.820 0.169 0.000 3.201 124 A HA -0.236 4.085 4.320 0.002 0.000 0.260 124 A C 0.206 177.777 177.584 -0.022 0.000 1.222 124 A CA 1.359 53.416 52.037 0.033 0.000 1.124 124 A CB -2.843 16.125 19.000 -0.054 0.000 1.155 124 A HN 0.721 nan 8.150 nan 0.000 0.924 125 H N -0.073 119.055 119.070 0.097 0.000 3.117 125 H HA 0.747 5.304 4.556 0.002 0.000 0.288 125 H C 0.470 175.857 175.328 0.099 0.000 1.604 125 H CA -0.227 55.894 56.048 0.122 0.000 1.488 125 H CB 0.509 30.370 29.762 0.165 0.000 1.813 125 H HN 0.582 nan 8.280 nan 0.000 0.817 126 D N -1.851 118.708 120.400 0.264 0.000 2.904 126 D HA 0.182 4.823 4.640 0.002 0.000 0.290 126 D C 1.373 177.763 176.300 0.150 0.000 1.180 126 D CA -0.431 53.667 54.000 0.164 0.000 1.065 126 D CB 0.107 40.995 40.800 0.146 0.000 1.386 126 D HN 0.621 nan 8.370 nan 0.000 0.599 127 G N -0.802 108.063 108.800 0.107 0.000 2.462 127 G HA2 -0.224 3.737 3.960 0.002 0.000 0.220 127 G HA3 -0.224 3.737 3.960 0.002 0.000 0.220 127 G C 1.395 176.360 174.900 0.108 0.000 1.121 127 G CA 2.035 47.188 45.100 0.089 0.000 0.758 127 G HN 0.683 nan 8.290 nan 0.000 0.559 128 T N -2.750 111.890 114.554 0.142 0.000 2.942 128 T HA 0.298 4.649 4.350 0.002 0.000 0.265 128 T C 2.185 176.984 174.700 0.165 0.000 1.062 128 T CA 1.114 63.302 62.100 0.148 0.000 1.139 128 T CB -0.243 68.730 68.868 0.174 0.000 0.883 128 T HN 1.348 nan 8.240 nan 0.000 0.468 129 G N 1.928 110.857 108.800 0.216 0.000 2.184 129 G HA2 -0.285 3.676 3.960 0.002 0.000 0.264 129 G HA3 -0.285 3.676 3.960 0.002 0.000 0.264 129 G C 0.305 175.403 174.900 0.329 0.000 0.975 129 G CA 0.119 45.380 45.100 0.270 0.000 0.642 129 G HN 0.715 nan 8.290 nan 0.000 0.536 130 R N -0.539 120.106 120.500 0.241 0.000 2.698 130 R HA 0.165 4.506 4.340 0.002 0.000 0.266 130 R C 0.056 176.518 176.300 0.269 0.000 1.026 130 R CA -0.312 55.905 56.100 0.196 0.000 1.102 130 R CB 0.237 30.554 30.300 0.028 0.000 0.978 130 R HN 0.158 nan 8.270 nan 0.000 0.436 131 F N 4.019 123.999 119.950 0.049 0.000 2.494 131 F HA 0.094 4.621 4.527 0.001 0.000 0.351 131 F C 0.434 176.191 175.800 -0.072 0.000 1.205 131 F CA -0.880 57.068 58.000 -0.087 0.000 1.125 131 F CB 0.112 38.960 39.000 -0.253 0.000 1.268 131 F HN 0.230 nan 8.300 nan 0.000 0.593 132 V N 4.758 124.518 119.914 -0.256 0.000 2.719 132 V HA 0.420 4.541 4.120 0.002 0.000 0.330 132 V C -2.949 173.015 176.094 -0.217 0.000 1.224 132 V CA -1.265 60.889 62.300 -0.242 0.000 1.314 132 V CB 0.326 32.052 31.823 -0.162 0.000 1.416 132 V HN 0.439 nan 8.190 nan 0.000 0.651 133 P HA 0.241 nan 4.420 nan 0.000 0.287 133 P C -1.122 176.181 177.300 0.004 0.000 1.294 133 P CA 0.106 63.073 63.100 -0.221 0.000 0.776 133 P CB 0.717 32.250 31.700 -0.278 0.000 0.889 134 Y N 3.644 123.864 120.300 -0.133 0.000 2.491 134 Y HA 0.346 4.897 4.550 0.002 0.000 0.334 134 Y C -0.747 175.131 175.900 -0.037 0.000 0.969 134 Y CA -1.275 56.798 58.100 -0.045 0.000 1.241 134 Y CB 0.572 38.967 38.460 -0.108 0.000 1.105 134 Y HN 0.354 nan 8.280 nan 0.000 0.503 135 W N 8.507 129.746 121.300 -0.102 0.000 2.416 135 W HA 0.218 4.879 4.660 0.001 0.000 0.318 135 W C -0.632 175.659 176.519 -0.381 0.000 1.150 135 W CA -0.258 56.964 57.345 -0.205 0.000 1.392 135 W CB 0.480 29.896 29.460 -0.074 0.000 1.311 135 W HN 0.547 nan 8.180 nan 0.000 0.436 136 N N 2.360 120.941 118.700 -0.198 0.000 2.264 136 N HA 0.217 4.958 4.740 0.002 0.000 0.288 136 N C -0.573 174.883 175.510 -0.090 0.000 1.094 136 N CA -0.966 51.901 53.050 -0.305 0.000 0.817 136 N CB 1.545 39.541 38.487 -0.818 0.000 1.604 136 N HN 0.328 nan 8.380 nan 0.000 0.473 137 K N 0.997 121.382 120.400 -0.024 0.000 2.630 137 K HA 0.167 4.488 4.320 0.002 0.000 0.204 137 K C 1.240 177.849 176.600 0.015 0.000 1.024 137 K CA -0.006 56.291 56.287 0.018 0.000 1.157 137 K CB -0.245 32.280 32.500 0.040 0.000 0.899 137 K HN 0.501 nan 8.250 nan 0.000 0.501 138 M N 1.158 120.750 119.600 -0.014 0.000 2.337 138 M HA -0.201 4.280 4.480 0.002 0.000 0.261 138 M C -0.644 175.667 176.300 0.019 0.000 1.067 138 M CA 1.676 56.984 55.300 0.014 0.000 1.074 138 M CB -0.016 32.596 32.600 0.021 0.000 1.395 138 M HN 0.168 nan 8.290 nan 0.000 0.431 139 N N -1.076 117.633 118.700 0.015 0.000 2.711 139 N HA 0.407 5.148 4.740 0.002 0.000 0.263 139 N C 0.295 175.821 175.510 0.026 0.000 1.667 139 N CA 0.193 53.255 53.050 0.020 0.000 0.785 139 N CB 0.615 39.108 38.487 0.009 0.000 1.231 139 N HN 0.188 nan 8.380 nan 0.000 0.503 140 G N 0.298 109.120 108.800 0.035 0.000 3.403 140 G HA2 -0.428 3.533 3.960 0.002 0.000 0.226 140 G HA3 -0.428 3.533 3.960 0.002 0.000 0.226 140 G C 0.648 175.570 174.900 0.036 0.000 1.312 140 G CA 1.255 46.377 45.100 0.037 0.000 1.060 140 G HN 0.661 nan 8.290 nan 0.000 0.574 141 T N 1.581 116.154 114.554 0.031 0.000 2.871 141 T HA 0.453 4.804 4.350 0.002 0.000 0.296 141 T C 0.822 175.551 174.700 0.049 0.000 0.998 141 T CA 0.932 63.054 62.100 0.037 0.000 1.162 141 T CB 0.442 69.325 68.868 0.025 0.000 0.947 141 T HN 1.554 nan 8.240 nan 0.000 0.536 142 A N 5.539 128.410 122.820 0.085 0.000 3.126 142 A HA 0.506 4.827 4.320 0.002 0.000 0.268 142 A C 0.995 178.744 177.584 0.276 0.000 1.605 142 A CA -0.606 51.524 52.037 0.155 0.000 1.305 142 A CB -0.630 18.456 19.000 0.144 0.000 1.160 142 A HN 0.958 nan 8.150 nan 0.000 0.609 143 S N -0.015 115.742 115.700 0.096 0.000 2.641 143 S HA 0.584 5.055 4.470 0.002 0.000 0.261 143 S C 0.239 174.575 174.600 -0.440 0.000 1.257 143 S CA -0.179 57.965 58.200 -0.093 0.000 0.983 143 S CB 1.357 64.482 63.200 -0.124 0.000 0.990 143 S HN 1.308 nan 8.310 nan 0.000 0.572 144 V N -0.743 118.625 119.914 -0.910 0.000 2.769 144 V HA 0.897 5.018 4.120 0.002 0.000 0.312 144 V C -0.389 175.398 176.094 -0.513 0.000 1.061 144 V CA -0.139 61.513 62.300 -1.080 0.000 0.931 144 V CB 1.067 31.716 31.823 -1.958 0.000 1.010 144 V HN 1.506 nan 8.190 nan 0.000 0.433 145 A N 6.505 129.138 122.820 -0.311 0.000 2.602 145 A HA 0.979 5.300 4.320 0.002 0.000 0.290 145 A C -3.196 174.371 177.584 -0.028 0.000 1.114 145 A CA -1.505 50.457 52.037 -0.125 0.000 0.683 145 A CB 2.046 21.013 19.000 -0.054 0.000 1.281 145 A HN 0.707 nan 8.150 nan 0.000 0.416 146 P HA 0.310 nan 4.420 nan 0.000 0.272 146 P C -0.408 176.958 177.300 0.111 0.000 1.223 146 P CA 0.072 63.196 63.100 0.040 0.000 0.784 146 P CB 0.427 32.164 31.700 0.063 0.000 0.923 147 L N 1.741 123.045 121.223 0.134 0.000 2.473 147 L HA 0.204 4.545 4.340 0.002 0.000 0.268 147 L C 0.747 177.714 176.870 0.161 0.000 1.215 147 L CA -0.181 54.746 54.840 0.146 0.000 0.823 147 L CB -0.201 41.958 42.059 0.165 0.000 1.099 147 L HN 0.235 nan 8.230 nan 0.000 0.483 148 L N 1.206 122.529 121.223 0.166 0.000 2.365 148 L HA 0.362 4.703 4.340 0.002 0.000 0.273 148 L C -0.324 176.448 176.870 -0.162 0.000 1.000 148 L CA -0.804 53.904 54.840 -0.220 0.000 0.819 148 L CB 1.481 43.303 42.059 -0.394 0.000 1.284 148 L HN 0.701 nan 8.230 nan 0.000 0.418 149 H N 0.427 119.330 119.070 -0.278 0.000 2.791 149 H HA -0.231 4.326 4.556 0.002 0.000 0.302 149 H C 0.156 175.338 175.328 -0.243 0.000 1.198 149 H CA 0.992 56.894 56.048 -0.243 0.000 1.145 149 H CB -2.162 27.591 29.762 -0.016 0.000 1.385 149 H HN 0.673 nan 8.280 nan 0.000 0.409 150 Y N -1.888 118.394 120.300 -0.030 0.000 2.578 150 Y HA 0.188 4.739 4.550 0.002 0.000 0.297 150 Y C 0.938 176.595 175.900 -0.405 0.000 1.176 150 Y CA -0.145 57.746 58.100 -0.348 0.000 1.315 150 Y CB 0.102 38.316 38.460 -0.410 0.000 1.031 150 Y HN 0.169 nan 8.280 nan 0.000 0.524 151 D N -0.278 120.082 120.400 -0.067 0.000 2.424 151 D HA 0.100 4.741 4.640 0.002 0.000 0.220 151 D C 1.134 177.441 176.300 0.013 0.000 1.150 151 D CA 0.863 54.888 54.000 0.042 0.000 0.831 151 D CB 0.343 41.172 40.800 0.048 0.000 0.981 151 D HN 0.496 nan 8.370 nan 0.000 0.500 152 S N -2.682 113.005 115.700 -0.023 0.000 2.290 152 S HA 0.087 4.558 4.470 0.002 0.000 0.266 152 S C 0.553 175.128 174.600 -0.042 0.000 0.995 152 S CA -0.362 57.829 58.200 -0.015 0.000 1.482 152 S CB 0.469 63.669 63.200 0.000 0.000 1.176 152 S HN -0.095 nan 8.310 nan 0.000 0.599 153 S N 2.118 117.762 115.700 -0.094 0.000 2.585 153 S HA 0.423 4.894 4.470 0.002 0.000 0.277 153 S C 0.404 174.865 174.600 -0.233 0.000 1.241 153 S CA -0.370 57.748 58.200 -0.136 0.000 1.041 153 S CB 1.186 64.348 63.200 -0.065 0.000 0.987 153 S HN 0.316 nan 8.310 nan 0.000 0.512 154 D N 1.824 122.111 120.400 -0.188 0.000 2.177 154 D HA -0.228 4.413 4.640 0.002 0.000 0.189 154 D C 1.716 177.927 176.300 -0.149 0.000 1.002 154 D CA 2.217 56.122 54.000 -0.158 0.000 0.845 154 D CB -0.671 40.032 40.800 -0.162 0.000 0.960 154 D HN 0.882 nan 8.370 nan 0.000 0.447 155 Y N -1.241 118.968 120.300 -0.152 0.000 2.264 155 Y HA -0.323 4.228 4.550 0.002 0.000 0.282 155 Y C 2.140 178.105 175.900 0.109 0.000 1.204 155 Y CA 1.464 59.542 58.100 -0.036 0.000 1.228 155 Y CB -0.857 37.565 38.460 -0.063 0.000 0.971 155 Y HN 0.169 nan 8.280 nan 0.000 0.538 156 Y N 0.119 120.121 120.300 -0.496 0.000 2.472 156 Y HA 0.059 4.610 4.550 0.002 0.000 0.288 156 Y C 2.367 178.181 175.900 -0.142 0.000 1.154 156 Y CA 0.710 58.657 58.100 -0.254 0.000 1.238 156 Y CB -0.163 38.071 38.460 -0.376 0.000 1.287 156 Y HN -0.044 nan 8.280 nan 0.000 0.524 157 Q N 0.629 120.425 119.800 -0.008 0.000 2.079 157 Q HA -0.158 4.183 4.340 0.002 0.000 0.200 157 Q C 2.347 178.265 176.000 -0.138 0.000 0.974 157 Q CA 1.463 57.240 55.803 -0.043 0.000 0.840 157 Q CB -0.509 28.221 28.738 -0.013 0.000 0.898 157 Q HN 0.539 nan 8.270 nan 0.000 0.430 158 L N 0.516 121.668 121.223 -0.118 0.000 2.012 158 L HA -0.176 4.165 4.340 0.002 0.000 0.210 158 L C -0.570 176.205 176.870 -0.159 0.000 1.073 158 L CA 1.467 56.240 54.840 -0.112 0.000 0.748 158 L CB -1.398 40.619 42.059 -0.070 0.000 0.891 158 L HN 0.162 nan 8.230 nan 0.000 0.431 159 P HA -0.169 nan 4.420 nan 0.000 0.219 159 P C 1.274 178.326 177.300 -0.413 0.000 1.150 159 P CA 1.256 64.236 63.100 -0.199 0.000 0.814 159 P CB 0.027 31.651 31.700 -0.127 0.000 0.787 160 K N 0.133 120.166 120.400 -0.611 0.000 2.001 160 K HA -0.089 4.232 4.320 0.002 0.000 0.208 160 K C 2.020 178.247 176.600 -0.622 0.000 1.048 160 K CA 1.478 57.107 56.287 -1.096 0.000 0.932 160 K CB -0.756 31.196 32.500 -0.913 0.000 0.715 160 K HN -0.091 nan 8.250 nan 0.000 0.437 161 A N 0.804 123.416 122.820 -0.347 0.000 1.873 161 A HA -0.201 4.120 4.320 0.002 0.000 0.218 161 A C 2.280 179.750 177.584 -0.190 0.000 1.193 161 A CA 2.682 54.589 52.037 -0.217 0.000 0.629 161 A CB -1.374 17.544 19.000 -0.138 0.000 0.826 161 A HN 0.682 nan 8.150 nan 0.000 0.447 162 T N -3.923 110.527 114.554 -0.174 0.000 3.067 162 T HA 0.129 4.480 4.350 0.002 0.000 0.257 162 T C 0.567 175.197 174.700 -0.116 0.000 1.105 162 T CA 0.930 62.959 62.100 -0.117 0.000 1.104 162 T CB -0.330 68.489 68.868 -0.081 0.000 0.925 162 T HN 0.597 nan 8.240 nan 0.000 0.498 163 E N 0.438 120.534 120.200 -0.173 0.000 2.660 163 E HA -0.156 4.195 4.350 0.002 0.000 0.260 163 E C -0.500 176.073 176.600 -0.046 0.000 1.122 163 E CA 0.453 56.785 56.400 -0.112 0.000 0.755 163 E CB -0.511 29.143 29.700 -0.076 0.000 1.345 163 E HN 0.453 nan 8.360 nan 0.000 0.421 164 K N 0.321 120.690 120.400 -0.051 0.000 2.444 164 K HA 0.304 4.625 4.320 0.002 0.000 0.252 164 K C -0.437 176.153 176.600 -0.016 0.000 0.993 164 K CA -0.859 55.414 56.287 -0.023 0.000 0.847 164 K CB 1.211 33.697 32.500 -0.023 0.000 1.340 164 K HN -0.107 nan 8.250 nan 0.000 0.446 165 D N 0.633 121.032 120.400 -0.001 0.000 2.378 165 D HA 0.205 4.846 4.640 0.002 0.000 0.238 165 D C -0.228 176.077 176.300 0.010 0.000 1.180 165 D CA 0.187 54.193 54.000 0.010 0.000 0.895 165 D CB 0.724 41.536 40.800 0.020 0.000 1.192 165 D HN 0.017 nan 8.370 nan 0.000 0.438 166 V N 1.164 121.092 119.914 0.023 0.000 2.888 166 V HA 0.247 4.368 4.120 0.002 0.000 0.309 166 V C -0.779 175.324 176.094 0.015 0.000 1.114 166 V CA -1.002 61.309 62.300 0.018 0.000 0.940 166 V CB 2.201 34.032 31.823 0.014 0.000 1.021 166 V HN 0.305 nan 8.190 nan 0.000 0.426 167 L N 4.358 125.567 121.223 -0.024 0.000 2.313 167 L HA 0.597 4.938 4.340 0.002 0.000 0.273 167 L C 0.671 177.534 176.870 -0.012 0.000 1.028 167 L CA 0.121 54.877 54.840 -0.140 0.000 0.871 167 L CB 0.949 42.834 42.059 -0.290 0.000 1.242 167 L HN 0.963 nan 8.230 nan 0.000 0.434 168 T N 0.967 115.535 114.554 0.023 0.000 2.856 168 T HA 0.092 4.443 4.350 0.002 0.000 0.329 168 T C 0.512 175.329 174.700 0.195 0.000 1.094 168 T CA -0.356 61.794 62.100 0.084 0.000 1.112 168 T CB 0.312 69.209 68.868 0.048 0.000 1.009 168 T HN 0.608 nan 8.240 nan 0.000 0.550 169 E N 2.570 122.859 120.200 0.148 0.000 2.422 169 E HA 0.183 4.534 4.350 0.002 0.000 0.260 169 E C -1.965 174.781 176.600 0.243 0.000 1.108 169 E CA -1.700 54.784 56.400 0.139 0.000 0.943 169 E CB 0.119 29.861 29.700 0.071 0.000 0.961 169 E HN 0.603 nan 8.360 nan 0.000 0.443 170 P HA 0.023 nan 4.420 nan 0.000 0.268 170 P C -0.944 176.680 177.300 0.541 0.000 1.204 170 P CA 0.329 63.643 63.100 0.358 0.000 0.768 170 P CB 0.148 31.964 31.700 0.194 0.000 0.842 171 Y N 0.479 120.966 120.300 0.310 0.000 2.638 171 Y HA 0.613 5.164 4.550 0.002 0.000 0.339 171 Y C -1.360 174.771 175.900 0.384 0.000 1.084 171 Y CA -2.669 55.640 58.100 0.349 0.000 1.068 171 Y CB 0.348 38.946 38.460 0.230 0.000 1.294 171 Y HN 0.139 nan 8.280 nan 0.000 0.480 172 F N 3.586 123.511 119.950 -0.042 0.000 2.406 172 F HA 0.328 4.856 4.527 0.002 0.000 0.358 172 F C -0.976 174.672 175.800 -0.254 0.000 1.161 172 F CA -1.468 56.188 58.000 -0.574 0.000 1.185 172 F CB -0.380 38.161 39.000 -0.766 0.000 1.421 172 F HN 0.528 nan 8.300 nan 0.000 0.576 173 Y N 4.737 124.640 120.300 -0.661 0.000 2.404 173 Y HA 0.333 4.884 4.550 0.002 0.000 0.344 173 Y C 0.708 176.286 175.900 -0.536 0.000 0.970 173 Y CA -0.758 57.066 58.100 -0.460 0.000 1.180 173 Y CB 0.268 38.468 38.460 -0.434 0.000 1.138 173 Y HN 0.692 nan 8.280 nan 0.000 0.510 174 E N 4.674 124.391 120.200 -0.805 0.000 2.228 174 E HA -0.241 4.110 4.350 0.002 0.000 0.213 174 E C 0.887 177.089 176.600 -0.663 0.000 1.282 174 E CA 1.635 57.602 56.400 -0.722 0.000 0.707 174 E CB -1.221 27.948 29.700 -0.884 0.000 1.150 174 E HN 1.210 nan 8.360 nan 0.000 0.362 175 G N -1.895 106.265 108.800 -1.067 0.000 2.397 175 G HA2 -0.276 3.685 3.960 0.002 0.000 0.211 175 G HA3 -0.276 3.685 3.960 0.002 0.000 0.211 175 G C 0.274 174.733 174.900 -0.736 0.000 1.077 175 G CA 0.040 44.654 45.100 -0.810 0.000 0.649 175 G HN 1.201 nan 8.290 nan 0.000 0.511 176 V N 1.590 121.171 119.914 -0.555 0.000 2.617 176 V HA 0.798 4.919 4.120 0.002 0.000 0.298 176 V C -0.234 175.733 176.094 -0.212 0.000 1.048 176 V CA -1.119 61.067 62.300 -0.190 0.000 0.964 176 V CB 1.223 33.025 31.823 -0.035 0.000 1.004 176 V HN 0.357 nan 8.190 nan 0.000 0.466 177 F N 7.990 128.061 119.950 0.202 0.000 2.413 177 F HA 0.513 5.041 4.527 0.002 0.000 0.359 177 F C 0.636 176.476 175.800 0.067 0.000 1.122 177 F CA -0.108 58.004 58.000 0.187 0.000 1.160 177 F CB 0.993 40.137 39.000 0.239 0.000 1.146 177 F HN 0.660 nan 8.300 nan 0.000 0.514 178 M N 2.473 122.119 119.600 0.077 0.000 2.788 178 M HA 0.901 5.382 4.480 0.002 0.000 0.291 178 M C -1.841 174.542 176.300 0.139 0.000 1.213 178 M CA -0.956 54.389 55.300 0.075 0.000 0.768 178 M CB 2.249 34.827 32.600 -0.036 0.000 1.766 178 M HN 0.129 nan 8.290 nan 0.000 0.460 179 V N 0.996 121.036 119.914 0.210 0.000 2.760 179 V HA 0.569 4.690 4.120 0.002 0.000 0.309 179 V C -1.007 175.210 176.094 0.206 0.000 1.077 179 V CA -0.422 62.040 62.300 0.270 0.000 0.910 179 V CB 2.560 34.532 31.823 0.249 0.000 1.008 179 V HN 1.003 nan 8.190 nan 0.000 0.424 180 S N 3.998 119.821 115.700 0.206 0.000 2.482 180 S HA 0.686 5.157 4.470 0.002 0.000 0.303 180 S C -1.311 173.322 174.600 0.055 0.000 1.091 180 S CA -0.464 57.867 58.200 0.219 0.000 1.057 180 S CB 1.191 64.573 63.200 0.303 0.000 1.031 180 S HN 0.537 nan 8.310 nan 0.000 0.485 181 Y N 1.601 122.001 120.300 0.167 0.000 2.504 181 Y HA 0.485 5.036 4.550 0.001 0.000 0.339 181 Y C -0.028 175.906 175.900 0.057 0.000 0.974 181 Y CA -0.713 57.437 58.100 0.083 0.000 1.232 181 Y CB 0.410 38.890 38.460 0.033 0.000 1.108 181 Y HN 0.332 nan 8.280 nan 0.000 0.509 182 V N 1.712 121.725 119.914 0.166 0.000 2.715 182 V HA 0.677 4.798 4.120 0.002 0.000 0.310 182 V C -0.361 175.763 176.094 0.050 0.000 1.054 182 V CA -0.928 61.435 62.300 0.104 0.000 0.928 182 V CB 2.075 33.994 31.823 0.161 0.000 1.007 182 V HN 0.592 nan 8.190 nan 0.000 0.437 183 S N 4.007 119.708 115.700 0.003 0.000 2.677 183 S HA 0.586 5.057 4.470 0.002 0.000 0.283 183 S C -2.971 171.616 174.600 -0.021 0.000 1.159 183 S CA -1.276 56.921 58.200 -0.006 0.000 1.001 183 S CB 2.163 65.355 63.200 -0.013 0.000 1.032 183 S HN 0.601 nan 8.310 nan 0.000 0.487 184 P HA 0.210 nan 4.420 nan 0.000 0.268 184 P C -0.671 176.627 177.300 -0.003 0.000 1.204 184 P CA -0.107 63.029 63.100 0.060 0.000 0.768 184 P CB 0.228 32.010 31.700 0.136 0.000 0.842 185 I N 4.117 124.624 120.570 -0.104 0.000 2.281 185 I HA 0.173 4.344 4.170 0.002 0.000 0.293 185 I C 0.703 176.774 176.117 -0.076 0.000 1.085 185 I CA -0.183 61.044 61.300 -0.122 0.000 1.257 185 I CB 0.037 37.891 38.000 -0.245 0.000 1.430 185 I HN 0.062 nan 8.210 nan 0.000 0.489 186 M N 6.496 126.104 119.600 0.014 0.000 2.069 186 M HA 0.283 4.764 4.480 0.002 0.000 0.349 186 M C -0.199 176.130 176.300 0.048 0.000 1.194 186 M CA -0.291 55.041 55.300 0.053 0.000 1.081 186 M CB 0.545 33.187 32.600 0.069 0.000 1.500 186 M HN 0.361 nan 8.290 nan 0.000 0.438 187 K N 3.186 123.616 120.400 0.050 0.000 2.266 187 K HA 0.200 4.521 4.320 0.002 0.000 0.274 187 K C -0.141 176.493 176.600 0.056 0.000 1.090 187 K CA -0.150 56.174 56.287 0.062 0.000 0.925 187 K CB 0.428 32.975 32.500 0.079 0.000 1.225 187 K HN 0.680 nan 8.250 nan 0.000 0.458 188 E N 1.706 121.936 120.200 0.049 0.000 2.246 188 E HA -0.295 4.056 4.350 0.002 0.000 0.173 188 E C 0.434 177.060 176.600 0.045 0.000 1.532 188 E CA 0.332 56.757 56.400 0.042 0.000 0.672 188 E CB -2.166 27.555 29.700 0.036 0.000 1.078 188 E HN 0.992 nan 8.360 nan 0.000 0.338 189 G N 0.282 109.111 108.800 0.047 0.000 2.196 189 G HA2 -0.364 3.597 3.960 0.002 0.000 0.268 189 G HA3 -0.364 3.597 3.960 0.002 0.000 0.268 189 G C 0.011 174.951 174.900 0.066 0.000 0.975 189 G CA 0.815 45.945 45.100 0.049 0.000 0.648 189 G HN 0.544 nan 8.290 nan 0.000 0.538 190 E N -0.764 119.483 120.200 0.079 0.000 2.199 190 E HA 0.441 4.792 4.350 0.002 0.000 0.269 190 E C -0.844 175.839 176.600 0.138 0.000 0.899 190 E CA -1.038 55.426 56.400 0.106 0.000 0.772 190 E CB 1.477 31.227 29.700 0.084 0.000 1.155 190 E HN 0.148 nan 8.360 nan 0.000 0.408 191 F N 2.436 122.393 119.950 0.011 0.000 2.487 191 F HA 0.232 4.760 4.527 0.001 0.000 0.364 191 F C 0.731 176.542 175.800 0.018 0.000 1.126 191 F CA -0.090 57.903 58.000 -0.011 0.000 1.135 191 F CB 0.507 39.483 39.000 -0.039 0.000 1.127 191 F HN 0.543 nan 8.300 nan 0.000 0.559 192 A N 4.251 126.776 122.820 -0.491 0.000 2.147 192 A HA 0.628 4.949 4.320 0.002 0.000 0.211 192 A C 1.171 178.303 177.584 -0.754 0.000 1.160 192 A CA 0.771 52.588 52.037 -0.367 0.000 0.781 192 A CB -0.656 18.340 19.000 -0.008 0.000 0.842 192 A HN 1.269 nan 8.150 nan 0.000 0.475 193 G N -1.042 106.903 108.800 -1.425 0.000 2.332 193 G HA2 0.331 4.292 3.960 0.002 0.000 0.265 193 G HA3 0.331 4.292 3.960 0.002 0.000 0.265 193 G C -0.881 173.588 174.900 -0.718 0.000 1.329 193 G CA -0.283 44.113 45.100 -1.173 0.000 0.949 193 G HN 0.996 nan 8.290 nan 0.000 0.476 194 I N -1.859 118.437 120.570 -0.456 0.000 2.892 194 I HA 0.931 5.102 4.170 0.002 0.000 0.306 194 I C 0.096 176.064 176.117 -0.247 0.000 1.078 194 I CA -1.019 60.147 61.300 -0.223 0.000 1.032 194 I CB 2.293 40.281 38.000 -0.021 0.000 1.229 194 I HN 1.210 nan 8.210 nan 0.000 0.435 195 G N 1.601 110.280 108.800 -0.202 0.000 2.617 195 G HA2 0.755 4.716 3.960 0.002 0.000 0.306 195 G HA3 0.755 4.716 3.960 0.002 0.000 0.306 195 G C -0.894 173.794 174.900 -0.354 0.000 1.360 195 G CA -0.649 44.291 45.100 -0.267 0.000 0.983 195 G HN 1.150 nan 8.290 nan 0.000 0.496 196 G N -1.283 107.065 108.800 -0.754 0.000 2.721 196 G HA2 0.913 4.874 3.960 0.002 0.000 0.296 196 G HA3 0.913 4.874 3.960 0.002 0.000 0.296 196 G C -1.143 173.239 174.900 -0.864 0.000 1.383 196 G CA 0.031 44.595 45.100 -0.894 0.000 0.788 196 G HN 1.922 nan 8.290 nan 0.000 0.500 197 V N -2.568 117.234 119.914 -0.186 0.000 3.147 197 V HA 0.805 4.926 4.120 0.002 0.000 0.299 197 V C -2.148 174.225 176.094 0.466 0.000 1.302 197 V CA -1.060 61.358 62.300 0.196 0.000 1.015 197 V CB 2.100 33.955 31.823 0.054 0.000 1.086 197 V HN 0.640 nan 8.190 nan 0.000 0.437 198 D N 1.262 121.920 120.400 0.429 0.000 2.340 198 D HA 0.841 5.482 4.640 0.002 0.000 0.240 198 D C -0.831 175.631 176.300 0.271 0.000 1.001 198 D CA -0.242 53.965 54.000 0.346 0.000 0.888 198 D CB 2.257 43.212 40.800 0.259 0.000 1.310 198 D HN 0.677 nan 8.370 nan 0.000 0.474 199 V N 0.753 120.831 119.914 0.272 0.000 2.876 199 V HA 0.476 4.597 4.120 0.002 0.000 0.312 199 V C -0.074 176.152 176.094 0.220 0.000 1.085 199 V CA -0.825 61.606 62.300 0.219 0.000 0.945 199 V CB 2.118 34.088 31.823 0.246 0.000 1.017 199 V HN 0.725 nan 8.190 nan 0.000 0.428 200 S N 3.789 119.625 115.700 0.226 0.000 2.610 200 S HA 0.522 4.993 4.470 0.002 0.000 0.273 200 S C 0.948 175.723 174.600 0.292 0.000 1.274 200 S CA -0.705 57.642 58.200 0.245 0.000 1.023 200 S CB 1.108 64.452 63.200 0.239 0.000 0.962 200 S HN 0.551 nan 8.310 nan 0.000 0.523 201 L N 0.605 121.996 121.223 0.280 0.000 2.093 201 L HA -0.065 4.276 4.340 0.002 0.000 0.208 201 L C 2.910 179.929 176.870 0.247 0.000 1.085 201 L CA 1.390 56.383 54.840 0.256 0.000 0.755 201 L CB -0.611 41.579 42.059 0.219 0.000 0.904 201 L HN 0.856 nan 8.230 nan 0.000 0.435 202 E N -0.284 120.062 120.200 0.244 0.000 2.219 202 E HA -0.287 4.064 4.350 0.002 0.000 0.198 202 E C 2.032 178.756 176.600 0.206 0.000 0.998 202 E CA 1.517 58.038 56.400 0.203 0.000 0.818 202 E CB -0.060 29.755 29.700 0.191 0.000 0.741 202 E HN 0.491 nan 8.360 nan 0.000 0.477 203 Y N 0.472 120.869 120.300 0.162 0.000 2.163 203 Y HA -0.232 4.319 4.550 0.002 0.000 0.288 203 Y C 2.186 178.188 175.900 0.170 0.000 1.136 203 Y CA 1.526 59.725 58.100 0.165 0.000 1.147 203 Y CB -0.193 38.374 38.460 0.179 0.000 0.987 203 Y HN -0.154 nan 8.280 nan 0.000 0.509 204 V N 0.683 120.839 119.914 0.402 0.000 2.282 204 V HA -0.345 3.776 4.120 0.002 0.000 0.249 204 V C 2.058 178.257 176.094 0.176 0.000 1.057 204 V CA 2.353 64.854 62.300 0.336 0.000 1.032 204 V CB -0.941 31.058 31.823 0.293 0.000 0.645 204 V HN 0.492 nan 8.190 nan 0.000 0.447 205 D N -0.229 120.253 120.400 0.137 0.000 2.144 205 D HA -0.204 4.437 4.640 0.002 0.000 0.200 205 D C 2.169 178.508 176.300 0.065 0.000 0.978 205 D CA 1.464 55.524 54.000 0.100 0.000 0.833 205 D CB -0.201 40.662 40.800 0.106 0.000 0.961 205 D HN 0.523 nan 8.370 nan 0.000 0.470 206 E N -0.283 119.932 120.200 0.024 0.000 2.065 206 E HA -0.219 4.132 4.350 0.002 0.000 0.201 206 E C 2.122 178.709 176.600 -0.021 0.000 1.016 206 E CA 2.045 58.428 56.400 -0.028 0.000 0.818 206 E CB 0.051 29.676 29.700 -0.125 0.000 0.749 206 E HN 0.283 nan 8.360 nan 0.000 0.453 207 V N 0.216 120.109 119.914 -0.034 0.000 2.307 207 V HA -0.195 3.926 4.120 0.002 0.000 0.245 207 V C 2.497 178.722 176.094 0.217 0.000 1.045 207 V CA 1.444 63.797 62.300 0.088 0.000 1.024 207 V CB -0.576 31.358 31.823 0.186 0.000 0.651 207 V HN 0.136 nan 8.190 nan 0.000 0.449 208 V N 0.576 120.600 119.914 0.183 0.000 2.379 208 V HA -0.151 3.970 4.120 0.002 0.000 0.245 208 V C 2.516 178.658 176.094 0.080 0.000 1.044 208 V CA 2.088 64.458 62.300 0.116 0.000 1.036 208 V CB -0.566 31.226 31.823 -0.051 0.000 0.664 208 V HN 0.587 nan 8.190 nan 0.000 0.453 209 S N -0.294 115.452 115.700 0.077 0.000 2.481 209 S HA -0.100 4.371 4.470 0.002 0.000 0.231 209 S C 1.883 176.531 174.600 0.080 0.000 0.996 209 S CA 0.565 58.812 58.200 0.077 0.000 0.942 209 S CB -0.215 63.030 63.200 0.074 0.000 0.768 209 S HN 0.504 nan 8.310 nan 0.000 0.520 210 K N 1.612 122.064 120.400 0.086 0.000 2.015 210 K HA -0.063 4.258 4.320 0.002 0.000 0.216 210 K C 0.961 177.618 176.600 0.096 0.000 1.052 210 K CA 0.693 57.033 56.287 0.089 0.000 0.937 210 K CB -1.339 31.223 32.500 0.104 0.000 0.719 210 K HN 0.263 nan 8.250 nan 0.000 0.446 211 V N 2.530 122.503 119.914 0.098 0.000 2.681 211 V HA -0.122 3.999 4.120 0.002 0.000 0.306 211 V C 0.664 176.807 176.094 0.081 0.000 1.077 211 V CA 0.575 62.911 62.300 0.060 0.000 1.224 211 V CB -0.177 31.594 31.823 -0.086 0.000 0.879 211 V HN 0.289 nan 8.190 nan 0.000 0.494 212 R N 2.643 123.207 120.500 0.108 0.000 2.795 212 R HA 0.712 5.053 4.340 0.002 0.000 0.275 212 R C -0.651 175.748 176.300 0.165 0.000 0.981 212 R CA -0.359 55.824 56.100 0.139 0.000 0.917 212 R CB 2.275 32.652 30.300 0.129 0.000 1.202 212 R HN 0.767 nan 8.270 nan 0.000 0.469 213 T N 1.605 116.283 114.554 0.205 0.000 2.883 213 T HA 0.566 4.917 4.350 0.002 0.000 0.301 213 T C -0.736 174.193 174.700 0.383 0.000 1.158 213 T CA -0.183 62.085 62.100 0.280 0.000 1.007 213 T CB 0.269 69.325 68.868 0.313 0.000 1.186 213 T HN 0.417 nan 8.240 nan 0.000 0.499 214 F N 1.103 121.098 119.950 0.076 0.000 1.692 214 F HA -0.299 4.229 4.527 0.002 0.000 0.191 214 F C 1.674 177.515 175.800 0.068 0.000 0.146 214 F CA 1.713 59.755 58.000 0.070 0.000 0.579 214 F CB -1.212 37.833 39.000 0.076 0.000 2.449 214 F HN 0.688 nan 8.300 nan 0.000 0.549 215 D N -0.642 119.944 120.400 0.309 0.000 2.191 215 D HA 0.018 4.659 4.640 0.002 0.000 0.221 215 D C 1.914 178.314 176.300 0.167 0.000 1.006 215 D CA 2.312 56.418 54.000 0.178 0.000 0.910 215 D CB -1.043 39.845 40.800 0.147 0.000 1.031 215 D HN 0.616 nan 8.370 nan 0.000 0.447 216 T N -0.818 113.835 114.554 0.166 0.000 3.085 216 T HA 0.186 4.537 4.350 0.002 0.000 0.263 216 T C 1.233 176.058 174.700 0.208 0.000 1.127 216 T CA 0.221 62.405 62.100 0.139 0.000 1.103 216 T CB -0.363 68.566 68.868 0.101 0.000 0.921 216 T HN 0.135 nan 8.240 nan 0.000 0.510 217 G N 1.165 110.119 108.800 0.256 0.000 2.406 217 G HA2 0.477 4.438 3.960 0.002 0.000 0.251 217 G HA3 0.477 4.438 3.960 0.002 0.000 0.251 217 G C -0.453 174.666 174.900 0.366 0.000 1.271 217 G CA -0.653 44.633 45.100 0.310 0.000 0.859 217 G HN 0.474 nan 8.290 nan 0.000 0.540 218 Y N -0.004 120.327 120.300 0.053 0.000 3.323 218 Y HA 0.884 5.435 4.550 0.002 0.000 0.285 218 Y C 0.072 175.963 175.900 -0.016 0.000 1.897 218 Y CA -1.865 56.245 58.100 0.017 0.000 0.959 218 Y CB 0.654 39.103 38.460 -0.019 0.000 1.453 218 Y HN 1.101 nan 8.280 nan 0.000 0.602 219 A N -0.038 122.626 122.820 -0.261 0.000 2.590 219 A HA 0.689 5.010 4.320 0.002 0.000 0.294 219 A C -1.945 175.482 177.584 -0.261 0.000 1.046 219 A CA -0.475 51.285 52.037 -0.462 0.000 0.684 219 A CB 0.538 19.213 19.000 -0.541 0.000 1.279 219 A HN 1.234 nan 8.150 nan 0.000 0.415 220 F N -0.395 119.159 119.950 -0.659 0.000 2.619 220 F HA 0.825 5.353 4.527 0.002 0.000 0.308 220 F C -0.248 175.226 175.800 -0.543 0.000 1.097 220 F CA -1.227 56.492 58.000 -0.469 0.000 0.953 220 F CB 1.331 40.174 39.000 -0.262 0.000 1.287 220 F HN 0.547 nan 8.300 nan 0.000 0.446 221 M N 1.966 121.393 119.600 -0.287 0.000 2.114 221 M HA 0.667 5.148 4.480 0.002 0.000 0.280 221 M C -0.848 175.384 176.300 -0.113 0.000 1.209 221 M CA -0.946 54.212 55.300 -0.236 0.000 1.044 221 M CB 1.737 34.289 32.600 -0.081 0.000 1.404 221 M HN 0.658 nan 8.290 nan 0.000 0.499 222 V N 0.075 119.918 119.914 -0.118 0.000 3.036 222 V HA 0.267 4.388 4.120 0.002 0.000 0.288 222 V C -0.371 175.528 176.094 -0.325 0.000 1.407 222 V CA -0.511 61.690 62.300 -0.165 0.000 0.983 222 V CB 2.427 34.144 31.823 -0.176 0.000 1.128 222 V HN 1.089 nan 8.190 nan 0.000 0.439 223 S N 4.158 119.554 115.700 -0.506 0.000 2.640 223 S HA 0.187 4.658 4.470 0.002 0.000 0.262 223 S C 1.151 175.393 174.600 -0.596 0.000 1.232 223 S CA 0.557 58.131 58.200 -1.043 0.000 0.988 223 S CB 0.439 63.204 63.200 -0.726 0.000 1.034 223 S HN 0.997 nan 8.310 nan 0.000 0.569 224 N N 0.247 118.665 118.700 -0.470 0.000 2.331 224 N HA -0.115 4.626 4.740 0.002 0.000 0.180 224 N C 1.096 176.560 175.510 -0.075 0.000 1.019 224 N CA 1.274 54.282 53.050 -0.070 0.000 0.881 224 N CB -0.238 38.326 38.487 0.128 0.000 0.972 224 N HN 0.727 nan 8.380 nan 0.000 0.435 225 S N -0.754 114.884 115.700 -0.104 0.000 2.660 225 S HA 0.325 4.796 4.470 0.002 0.000 0.227 225 S C 1.160 175.697 174.600 -0.104 0.000 0.948 225 S CA 0.126 58.292 58.200 -0.058 0.000 0.948 225 S CB 0.124 63.320 63.200 -0.005 0.000 0.779 225 S HN 0.437 nan 8.310 nan 0.000 0.487 226 G N 0.611 109.302 108.800 -0.181 0.000 2.143 226 G HA2 -0.255 3.706 3.960 0.002 0.000 0.248 226 G HA3 -0.255 3.706 3.960 0.002 0.000 0.248 226 G C 0.102 174.880 174.900 -0.204 0.000 0.991 226 G CA 0.031 44.994 45.100 -0.228 0.000 0.689 226 G HN 0.547 nan 8.290 nan 0.000 0.522 227 V N 0.620 120.429 119.914 -0.176 0.000 2.843 227 V HA 0.286 4.408 4.120 0.002 0.000 0.305 227 V C 1.370 177.380 176.094 -0.140 0.000 1.065 227 V CA 0.108 62.322 62.300 -0.145 0.000 1.116 227 V CB 1.242 32.991 31.823 -0.123 0.000 0.968 227 V HN 0.327 nan 8.190 nan 0.000 0.487 228 I N 4.792 125.300 120.570 -0.104 0.000 2.416 228 I HA 0.136 4.307 4.170 0.002 0.000 0.288 228 I C 0.821 176.923 176.117 -0.024 0.000 1.051 228 I CA 0.321 61.605 61.300 -0.026 0.000 1.375 228 I CB 0.830 38.837 38.000 0.010 0.000 1.407 228 I HN 0.540 nan 8.210 nan 0.000 0.516 229 L N 4.718 125.958 121.223 0.028 0.000 2.537 229 L HA 0.224 4.565 4.340 0.002 0.000 0.224 229 L C 0.633 177.552 176.870 0.082 0.000 1.065 229 L CA 0.230 55.088 54.840 0.030 0.000 0.860 229 L CB 0.116 42.197 42.059 0.036 0.000 1.086 229 L HN 0.708 nan 8.230 nan 0.000 0.482 230 S N -1.393 114.381 115.700 0.123 0.000 2.579 230 S HA 0.597 5.068 4.470 0.002 0.000 0.272 230 S C -1.271 173.461 174.600 0.220 0.000 1.141 230 S CA -0.567 57.718 58.200 0.141 0.000 0.843 230 S CB 2.798 66.055 63.200 0.095 0.000 1.122 230 S HN 0.183 nan 8.310 nan 0.000 0.468 231 H N 0.799 119.920 119.070 0.085 0.000 3.151 231 H HA 0.335 4.892 4.556 0.002 0.000 0.333 231 H C -2.968 172.377 175.328 0.029 0.000 1.093 231 H CA -1.094 54.999 56.048 0.075 0.000 1.342 231 H CB 2.215 32.002 29.762 0.042 0.000 1.983 231 H HN 0.444 nan 8.280 nan 0.000 0.503 232 P HA -0.066 nan 4.420 nan 0.000 0.216 232 P C 1.115 178.499 177.300 0.140 0.000 1.153 232 P CA 2.207 65.367 63.100 0.100 0.000 0.844 232 P CB 0.327 31.999 31.700 -0.046 0.000 0.787 233 T N -6.828 107.898 114.554 0.286 0.000 2.975 233 T HA 0.129 4.480 4.350 0.002 0.000 0.257 233 T C 0.397 174.995 174.700 -0.170 0.000 1.003 233 T CA 0.058 62.178 62.100 0.033 0.000 0.932 233 T CB -0.656 68.218 68.868 0.010 0.000 1.087 233 T HN -0.023 nan 8.240 nan 0.000 0.512 234 H N 1.643 120.284 119.070 -0.715 0.000 2.317 234 H HA 0.458 5.015 4.556 0.002 0.000 0.231 234 H C 0.885 175.862 175.328 -0.585 0.000 1.442 234 H CA -0.992 54.477 56.048 -0.965 0.000 1.336 234 H CB 0.771 29.295 29.762 -2.064 0.000 1.533 234 H HN 0.100 nan 8.280 nan 0.000 0.522 235 K N 0.554 120.830 120.400 -0.206 0.000 2.520 235 K HA -0.119 4.202 4.320 0.002 0.000 0.197 235 K C 0.438 177.007 176.600 -0.051 0.000 1.043 235 K CA 0.866 57.112 56.287 -0.069 0.000 0.944 235 K CB 0.199 32.681 32.500 -0.030 0.000 0.770 235 K HN 0.670 nan 8.250 nan 0.000 0.480 236 D N -0.715 119.615 120.400 -0.117 0.000 2.347 236 D HA -0.136 4.505 4.640 0.002 0.000 0.215 236 D C 1.247 177.646 176.300 0.165 0.000 0.976 236 D CA 0.357 54.353 54.000 -0.007 0.000 0.884 236 D CB -0.151 40.626 40.800 -0.038 0.000 0.915 236 D HN 0.204 nan 8.370 nan 0.000 0.526 237 W N 1.719 122.972 121.300 -0.078 0.000 2.523 237 W HA 0.263 4.924 4.660 0.002 0.000 0.278 237 W C 1.067 177.506 176.519 -0.132 0.000 1.236 237 W CA -0.949 56.341 57.345 -0.091 0.000 1.306 237 W CB -0.464 28.934 29.460 -0.104 0.000 1.101 237 W HN -0.143 nan 8.180 nan 0.000 0.577 238 I N 1.757 122.386 120.570 0.097 0.000 2.872 238 I HA -0.023 4.148 4.170 0.002 0.000 0.287 238 I C 1.648 177.539 176.117 -0.376 0.000 1.197 238 I CA 1.657 62.919 61.300 -0.063 0.000 1.390 238 I CB -0.658 37.330 38.000 -0.020 0.000 1.400 238 I HN 0.365 nan 8.210 nan 0.000 0.544 239 G N 5.153 113.692 108.800 -0.434 0.000 2.205 239 G HA2 -0.280 3.681 3.960 0.002 0.000 0.261 239 G HA3 -0.280 3.681 3.960 0.002 0.000 0.261 239 G C 1.161 175.718 174.900 -0.572 0.000 0.980 239 G CA 0.075 44.685 45.100 -0.817 0.000 0.632 239 G HN 0.546 nan 8.290 nan 0.000 0.533 240 K N -0.325 119.885 120.400 -0.316 0.000 2.313 240 K HA 0.214 4.535 4.320 0.002 0.000 0.197 240 K C 0.965 177.511 176.600 -0.089 0.000 1.061 240 K CA 0.807 57.014 56.287 -0.132 0.000 0.980 240 K CB 0.214 32.682 32.500 -0.053 0.000 0.888 240 K HN 0.341 nan 8.250 nan 0.000 0.502 241 K N 2.038 122.372 120.400 -0.110 0.000 2.259 241 K HA 0.256 4.577 4.320 0.002 0.000 0.249 241 K C -0.499 176.017 176.600 -0.141 0.000 0.942 241 K CA -0.678 55.521 56.287 -0.147 0.000 0.816 241 K CB 1.752 34.071 32.500 -0.301 0.000 1.155 241 K HN 0.057 nan 8.250 nan 0.000 0.428 242 D N -0.593 119.738 120.400 -0.115 0.000 2.423 242 D HA 0.228 4.869 4.640 0.002 0.000 0.235 242 D C 1.044 177.225 176.300 -0.198 0.000 1.011 242 D CA -0.848 53.070 54.000 -0.136 0.000 0.963 242 D CB 0.731 41.499 40.800 -0.054 0.000 1.349 242 D HN 0.272 nan 8.370 nan 0.000 0.508 243 L N -0.374 120.643 121.223 -0.343 0.000 2.456 243 L HA -0.242 4.099 4.340 0.002 0.000 0.225 243 L C 1.269 177.940 176.870 -0.333 0.000 1.142 243 L CA 1.291 55.868 54.840 -0.439 0.000 0.796 243 L CB -0.690 41.041 42.059 -0.548 0.000 0.920 243 L HN 0.490 nan 8.230 nan 0.000 0.446 244 Y N -0.517 119.717 120.300 -0.110 0.000 2.395 244 Y HA -0.137 4.414 4.550 0.002 0.000 0.293 244 Y C 2.315 178.175 175.900 -0.067 0.000 1.123 244 Y CA 0.500 58.553 58.100 -0.078 0.000 1.227 244 Y CB -0.014 38.401 38.460 -0.075 0.000 1.012 244 Y HN 0.220 nan 8.280 nan 0.000 0.552 245 D N -0.385 120.041 120.400 0.043 0.000 2.194 245 D HA -0.131 4.510 4.640 0.002 0.000 0.204 245 D C 1.533 177.792 176.300 -0.068 0.000 0.964 245 D CA 0.813 54.790 54.000 -0.039 0.000 0.846 245 D CB -0.537 40.192 40.800 -0.118 0.000 0.962 245 D HN 0.309 nan 8.370 nan 0.000 0.490 246 F N 0.732 120.508 119.950 -0.289 0.000 2.605 246 F HA -0.077 4.451 4.527 0.002 0.000 0.296 246 F C 1.948 177.640 175.800 -0.180 0.000 1.146 246 F CA 0.668 58.485 58.000 -0.304 0.000 1.478 246 F CB 0.187 39.022 39.000 -0.274 0.000 1.107 246 F HN 0.111 nan 8.300 nan 0.000 0.600 247 G N -0.165 108.645 108.800 0.017 0.000 4.365 247 G HA2 -0.301 3.660 3.960 0.002 0.000 0.214 247 G HA3 -0.301 3.660 3.960 0.002 0.000 0.214 247 G C 0.896 175.805 174.900 0.015 0.000 1.450 247 G CA -0.203 44.892 45.100 -0.008 0.000 0.937 247 G HN 0.730 nan 8.290 nan 0.000 0.625 248 G N -0.109 108.702 108.800 0.019 0.000 2.712 248 G HA2 0.412 4.373 3.960 0.002 0.000 0.258 248 G HA3 0.412 4.373 3.960 0.002 0.000 0.258 248 G C 0.643 175.554 174.900 0.018 0.000 1.241 248 G CA 1.027 46.136 45.100 0.015 0.000 0.923 248 G HN 0.819 nan 8.290 nan 0.000 0.548 249 E N -0.844 119.363 120.200 0.011 0.000 2.290 249 E HA -0.062 4.289 4.350 0.002 0.000 0.197 249 E C 2.240 178.839 176.600 -0.002 0.000 0.948 249 E CA 0.561 56.970 56.400 0.015 0.000 0.895 249 E CB 0.045 29.753 29.700 0.014 0.000 0.865 249 E HN 0.538 nan 8.360 nan 0.000 0.486 250 E N 1.480 121.673 120.200 -0.011 0.000 2.209 250 E HA -0.225 4.126 4.350 0.002 0.000 0.196 250 E C 1.989 178.546 176.600 -0.072 0.000 0.993 250 E CA 0.800 57.183 56.400 -0.029 0.000 0.819 250 E CB -0.655 29.034 29.700 -0.018 0.000 0.745 250 E HN 0.395 nan 8.360 nan 0.000 0.477 251 L N 0.300 121.478 121.223 -0.074 0.000 2.275 251 L HA -0.086 4.255 4.340 0.002 0.000 0.215 251 L C 2.257 178.995 176.870 -0.221 0.000 1.119 251 L CA 1.301 56.050 54.840 -0.151 0.000 0.790 251 L CB -0.212 41.785 42.059 -0.104 0.000 0.919 251 L HN 0.164 nan 8.230 nan 0.000 0.443 252 E N -0.365 119.766 120.200 -0.114 0.000 2.170 252 E HA -0.144 4.207 4.350 0.002 0.000 0.191 252 E C 2.042 178.601 176.600 -0.068 0.000 0.981 252 E CA 0.499 56.861 56.400 -0.064 0.000 0.830 252 E CB 0.265 30.053 29.700 0.147 0.000 0.775 252 E HN 0.385 nan 8.360 nan 0.000 0.470 253 K N 0.744 121.105 120.400 -0.065 0.000 1.991 253 K HA -0.146 4.175 4.320 0.002 0.000 0.212 253 K C 2.236 178.771 176.600 -0.108 0.000 1.049 253 K CA 1.355 57.608 56.287 -0.057 0.000 0.932 253 K CB -0.256 32.220 32.500 -0.040 0.000 0.717 253 K HN 0.035 nan 8.250 nan 0.000 0.441 254 A N 1.185 123.886 122.820 -0.198 0.000 2.024 254 A HA -0.162 4.159 4.320 0.002 0.000 0.220 254 A C 2.147 179.486 177.584 -0.408 0.000 1.164 254 A CA 1.798 53.603 52.037 -0.387 0.000 0.643 254 A CB -0.530 18.048 19.000 -0.703 0.000 0.806 254 A HN 0.214 nan 8.150 nan 0.000 0.451 255 S N -0.547 114.944 115.700 -0.349 0.000 2.399 255 S HA -0.125 4.346 4.470 0.002 0.000 0.231 255 S C 2.096 176.605 174.600 -0.151 0.000 1.022 255 S CA 1.086 59.090 58.200 -0.326 0.000 0.983 255 S CB -0.219 62.690 63.200 -0.485 0.000 0.803 255 S HN 0.603 nan 8.310 nan 0.000 0.480 256 R N 1.237 121.687 120.500 -0.084 0.000 2.062 256 R HA 0.039 4.380 4.340 0.002 0.000 0.226 256 R C 1.613 177.916 176.300 0.006 0.000 1.125 256 R CA 1.191 57.282 56.100 -0.015 0.000 0.966 256 R CB -0.963 29.340 30.300 0.004 0.000 0.861 256 R HN 0.332 nan 8.270 nan 0.000 0.433 257 D N 1.379 121.793 120.400 0.023 0.000 2.149 257 D HA -0.185 4.456 4.640 0.002 0.000 0.194 257 D C 1.856 178.226 176.300 0.118 0.000 1.001 257 D CA 1.388 55.451 54.000 0.105 0.000 0.849 257 D CB -0.250 40.712 40.800 0.269 0.000 0.939 257 D HN 0.400 nan 8.370 nan 0.000 0.449 258 I N -1.548 119.057 120.570 0.059 0.000 2.716 258 I HA -0.041 4.130 4.170 0.002 0.000 0.259 258 I C 1.882 178.022 176.117 0.038 0.000 1.172 258 I CA 0.923 62.262 61.300 0.065 0.000 1.478 258 I CB 0.044 38.035 38.000 -0.015 0.000 1.104 258 I HN -0.171 nan 8.210 nan 0.000 0.439 259 K N 1.080 121.487 120.400 0.012 0.000 2.148 259 K HA -0.084 4.237 4.320 0.002 0.000 0.204 259 K C 1.160 177.786 176.600 0.043 0.000 1.050 259 K CA 1.222 57.524 56.287 0.025 0.000 0.942 259 K CB -0.004 32.508 32.500 0.020 0.000 0.724 259 K HN 0.399 nan 8.250 nan 0.000 0.446 260 N N -0.199 118.527 118.700 0.044 0.000 2.398 260 N HA 0.023 4.764 4.740 0.002 0.000 0.188 260 N C 0.498 176.039 175.510 0.053 0.000 1.122 260 N CA 0.912 53.989 53.050 0.044 0.000 0.866 260 N CB 0.896 39.405 38.487 0.037 0.000 0.970 260 N HN 0.354 nan 8.380 nan 0.000 0.462 261 G N 0.945 109.787 108.800 0.070 0.000 2.198 261 G HA2 -0.292 3.669 3.960 0.002 0.000 0.260 261 G HA3 -0.292 3.669 3.960 0.002 0.000 0.260 261 G C -0.102 174.835 174.900 0.062 0.000 1.025 261 G CA -0.012 45.133 45.100 0.076 0.000 0.769 261 G HN 0.306 nan 8.290 nan 0.000 0.507 262 I N 1.057 121.669 120.570 0.069 0.000 2.396 262 I HA 0.555 4.726 4.170 0.002 0.000 0.292 262 I C 1.176 177.307 176.117 0.023 0.000 0.999 262 I CA 0.028 61.352 61.300 0.041 0.000 1.310 262 I CB 1.621 39.645 38.000 0.041 0.000 1.404 262 I HN 0.144 nan 8.210 nan 0.000 0.496 263 G N 3.346 112.092 108.800 -0.090 0.000 2.356 263 G HA2 0.657 4.618 3.960 0.002 0.000 0.298 263 G HA3 0.657 4.618 3.960 0.002 0.000 0.298 263 G C -0.178 174.405 174.900 -0.527 0.000 1.145 263 G CA -0.187 44.721 45.100 -0.320 0.000 0.850 263 G HN 0.870 nan 8.290 nan 0.000 0.487 264 G N 0.514 108.532 108.800 -1.304 0.000 2.846 264 G HA2 0.718 4.679 3.960 0.002 0.000 0.299 264 G HA3 0.718 4.679 3.960 0.002 0.000 0.299 264 G C -1.355 173.111 174.900 -0.723 0.000 1.242 264 G CA -0.473 44.130 45.100 -0.828 0.000 0.800 264 G HN 1.270 nan 8.290 nan 0.000 0.538 265 H N -2.145 116.855 119.070 -0.118 0.000 3.037 265 H HA 0.821 5.378 4.556 0.002 0.000 0.355 265 H C -1.409 173.891 175.328 -0.047 0.000 1.263 265 H CA -1.012 54.972 56.048 -0.107 0.000 1.129 265 H CB 1.300 30.708 29.762 -0.589 0.000 1.861 265 H HN 0.557 nan 8.280 nan 0.000 0.546 266 L N 0.261 121.507 121.223 0.038 0.000 2.277 266 L HA 0.540 4.881 4.340 0.002 0.000 0.254 266 L C -0.468 176.364 176.870 -0.063 0.000 1.044 266 L CA -1.041 53.802 54.840 0.005 0.000 0.842 266 L CB 2.564 44.603 42.059 -0.034 0.000 1.422 266 L HN 0.700 nan 8.230 nan 0.000 0.422 267 E N -0.088 120.101 120.200 -0.017 0.000 2.227 267 E HA 0.640 4.991 4.350 0.002 0.000 0.268 267 E C -1.289 175.310 176.600 -0.002 0.000 0.907 267 E CA -0.434 55.953 56.400 -0.022 0.000 0.786 267 E CB 2.570 32.278 29.700 0.014 0.000 1.191 267 E HN 0.419 nan 8.360 nan 0.000 0.411 268 T N 0.141 114.700 114.554 0.009 0.000 2.830 268 T HA 0.449 4.800 4.350 0.002 0.000 0.322 268 T C -1.656 173.063 174.700 0.033 0.000 1.501 268 T CA -0.507 61.610 62.100 0.029 0.000 1.036 268 T CB 1.323 70.225 68.868 0.057 0.000 1.379 268 T HN 0.510 nan 8.240 nan 0.000 0.493 269 A N 2.465 125.296 122.820 0.018 0.000 2.409 269 A HA 0.491 4.812 4.320 0.002 0.000 0.262 269 A C 0.342 177.922 177.584 -0.007 0.000 1.113 269 A CA -0.215 51.825 52.037 0.005 0.000 0.790 269 A CB 0.051 19.044 19.000 -0.012 0.000 1.046 269 A HN 0.816 nan 8.150 nan 0.000 0.496 270 D N 2.839 123.244 120.400 0.009 0.000 2.515 270 D HA 0.002 4.643 4.640 0.002 0.000 0.232 270 D C -1.465 174.758 176.300 -0.128 0.000 1.157 270 D CA -0.997 52.995 54.000 -0.013 0.000 0.871 270 D CB 0.698 41.512 40.800 0.024 0.000 1.200 270 D HN 0.177 nan 8.370 nan 0.000 0.466 271 P HA -0.088 nan 4.420 nan 0.000 0.210 271 P C 0.996 178.223 177.300 -0.121 0.000 1.191 271 P CA 1.913 64.833 63.100 -0.300 0.000 0.917 271 P CB -0.097 31.271 31.700 -0.554 0.000 0.778 272 T N -2.019 112.492 114.554 -0.071 0.000 3.139 272 T HA -0.020 4.331 4.350 0.002 0.000 0.267 272 T C 0.810 175.496 174.700 -0.024 0.000 1.164 272 T CA 1.331 63.416 62.100 -0.024 0.000 1.075 272 T CB -1.048 67.812 68.868 -0.014 0.000 0.904 272 T HN 0.342 nan 8.240 nan 0.000 0.540 273 T N -1.843 112.692 114.554 -0.031 0.000 3.047 273 T HA 0.513 4.864 4.350 0.002 0.000 0.340 273 T C 0.792 175.482 174.700 -0.017 0.000 1.421 273 T CA -0.232 61.858 62.100 -0.017 0.000 1.090 273 T CB 1.334 70.198 68.868 -0.007 0.000 1.292 273 T HN -0.061 nan 8.240 nan 0.000 0.480 274 G N 1.986 110.779 108.800 -0.012 0.000 2.882 274 G HA2 0.122 4.083 3.960 0.002 0.000 0.206 274 G HA3 0.122 4.083 3.960 0.002 0.000 0.206 274 G C 0.460 175.361 174.900 0.001 0.000 1.155 274 G CA 0.108 45.202 45.100 -0.010 0.000 0.800 274 G HN 1.041 nan 8.290 nan 0.000 0.524 275 K N 0.987 121.393 120.400 0.009 0.000 2.379 275 K HA 0.295 4.616 4.320 0.002 0.000 0.284 275 K C 0.316 176.931 176.600 0.025 0.000 1.044 275 K CA -0.333 55.966 56.287 0.019 0.000 0.974 275 K CB 0.447 32.963 32.500 0.026 0.000 0.962 275 K HN -0.010 nan 8.250 nan 0.000 0.474 276 T N 1.016 115.584 114.554 0.023 0.000 2.867 276 T HA 0.235 4.586 4.350 0.002 0.000 0.297 276 T C 0.323 175.036 174.700 0.023 0.000 0.989 276 T CA -0.562 61.552 62.100 0.023 0.000 1.159 276 T CB 0.211 69.092 68.868 0.021 0.000 0.928 276 T HN 0.619 nan 8.240 nan 0.000 0.538 277 V N 2.013 121.941 119.914 0.025 0.000 2.919 277 V HA 0.778 4.899 4.120 0.002 0.000 0.316 277 V C -0.423 175.647 176.094 -0.040 0.000 1.077 277 V CA -1.487 60.820 62.300 0.012 0.000 0.977 277 V CB 1.602 33.465 31.823 0.066 0.000 1.039 277 V HN 0.925 nan 8.190 nan 0.000 0.441 278 I N 3.127 123.629 120.570 -0.113 0.000 2.339 278 I HA 0.434 4.605 4.170 0.002 0.000 0.290 278 I C -0.467 175.456 176.117 -0.323 0.000 0.994 278 I CA -0.377 60.747 61.300 -0.293 0.000 1.191 278 I CB 1.543 39.258 38.000 -0.475 0.000 1.343 278 I HN 0.491 nan 8.210 nan 0.000 0.458 279 L N 6.623 127.669 121.223 -0.295 0.000 2.276 279 L HA 0.400 4.741 4.340 0.002 0.000 0.286 279 L C -0.907 175.778 176.870 -0.308 0.000 1.061 279 L CA -0.156 54.565 54.840 -0.199 0.000 0.807 279 L CB 0.410 42.405 42.059 -0.108 0.000 1.177 279 L HN 0.406 nan 8.230 nan 0.000 0.429 280 F N 3.298 123.243 119.950 -0.008 0.000 2.375 280 F HA 0.376 4.904 4.527 0.002 0.000 0.361 280 F C -0.091 175.738 175.800 0.048 0.000 1.117 280 F CA -0.737 57.275 58.000 0.020 0.000 1.037 280 F CB 0.681 39.650 39.000 -0.052 0.000 1.192 280 F HN 0.283 nan 8.300 nan 0.000 0.452 281 Y N 0.160 120.485 120.300 0.041 0.000 2.387 281 Y HA 0.840 5.391 4.550 0.002 0.000 0.336 281 Y C -0.418 175.522 175.900 0.067 0.000 1.067 281 Y CA -1.024 57.063 58.100 -0.021 0.000 1.114 281 Y CB 1.314 39.698 38.460 -0.126 0.000 1.208 281 Y HN 0.349 nan 8.280 nan 0.000 0.458 282 E N 3.236 123.499 120.200 0.105 0.000 2.308 282 E HA 0.319 4.670 4.350 0.002 0.000 0.275 282 E C -2.997 173.672 176.600 0.116 0.000 0.890 282 E CA -2.309 54.120 56.400 0.048 0.000 0.754 282 E CB 2.638 32.379 29.700 0.070 0.000 1.207 282 E HN 0.452 nan 8.360 nan 0.000 0.426 283 P HA 0.099 nan 4.420 nan 0.000 0.271 283 P C -0.101 177.271 177.300 0.119 0.000 1.216 283 P CA -0.334 62.834 63.100 0.113 0.000 0.776 283 P CB 0.782 32.531 31.700 0.082 0.000 0.881 284 V N 3.935 123.940 119.914 0.152 0.000 2.348 284 V HA 0.028 4.149 4.120 0.002 0.000 0.270 284 V C 1.947 178.090 176.094 0.082 0.000 1.037 284 V CA 0.088 62.468 62.300 0.134 0.000 0.872 284 V CB 0.388 32.320 31.823 0.180 0.000 1.002 284 V HN 0.713 nan 8.190 nan 0.000 0.464 285 E N 3.789 124.023 120.200 0.056 0.000 2.038 285 E HA -0.172 4.180 4.350 0.002 0.000 0.195 285 E C 1.143 177.753 176.600 0.017 0.000 1.000 285 E CA 1.504 57.926 56.400 0.037 0.000 0.803 285 E CB 0.001 29.717 29.700 0.026 0.000 0.750 285 E HN 0.764 nan 8.360 nan 0.000 0.448 286 T N -2.084 112.469 114.554 -0.001 0.000 2.834 286 T HA 0.368 4.719 4.350 0.002 0.000 0.298 286 T C 1.036 175.671 174.700 -0.108 0.000 0.966 286 T CA 0.216 62.302 62.100 -0.023 0.000 1.141 286 T CB 1.035 69.906 68.868 0.004 0.000 0.905 286 T HN 0.500 nan 8.240 nan 0.000 0.535 287 G N 3.211 111.959 108.800 -0.087 0.000 2.304 287 G HA2 -0.297 3.664 3.960 0.002 0.000 0.252 287 G HA3 -0.297 3.664 3.960 0.002 0.000 0.252 287 G C 0.261 175.198 174.900 0.063 0.000 1.014 287 G CA 0.302 45.321 45.100 -0.135 0.000 0.619 287 G HN 1.138 nan 8.290 nan 0.000 0.525 288 D N -0.450 119.994 120.400 0.073 0.000 2.705 288 D HA -0.137 4.504 4.640 0.002 0.000 0.240 288 D C 0.700 177.229 176.300 0.383 0.000 1.137 288 D CA 1.283 55.388 54.000 0.175 0.000 0.677 288 D CB -1.477 39.405 40.800 0.137 0.000 1.049 288 D HN 0.644 nan 8.370 nan 0.000 0.427 289 F N -0.208 119.771 119.950 0.048 0.000 2.234 289 F HA 0.568 5.096 4.527 0.002 0.000 0.292 289 F C 1.293 177.120 175.800 0.046 0.000 1.187 289 F CA -0.770 57.252 58.000 0.038 0.000 1.128 289 F CB 0.673 39.701 39.000 0.047 0.000 1.507 289 F HN 0.072 nan 8.300 nan 0.000 0.512 290 A N 0.737 123.689 122.820 0.220 0.000 2.455 290 A HA 0.530 4.851 4.320 0.002 0.000 0.300 290 A C -1.902 175.726 177.584 0.073 0.000 1.040 290 A CA -0.408 51.711 52.037 0.137 0.000 0.697 290 A CB 1.012 20.058 19.000 0.077 0.000 1.265 290 A HN 0.585 nan 8.150 nan 0.000 0.407 291 F N 3.438 123.357 119.950 -0.051 0.000 2.385 291 F HA 0.581 5.109 4.527 0.002 0.000 0.360 291 F C -0.572 175.105 175.800 -0.204 0.000 1.122 291 F CA -0.402 57.503 58.000 -0.159 0.000 1.090 291 F CB 1.251 40.201 39.000 -0.083 0.000 1.150 291 F HN 0.341 nan 8.300 nan 0.000 0.472 292 V N 7.928 127.366 119.914 -0.793 0.000 2.370 292 V HA 0.270 4.391 4.120 0.002 0.000 0.279 292 V C -0.085 175.505 176.094 -0.839 0.000 1.029 292 V CA -0.842 61.005 62.300 -0.754 0.000 0.870 292 V CB 1.352 32.431 31.823 -1.239 0.000 0.984 292 V HN 0.690 nan 8.190 nan 0.000 0.451 293 L N 5.870 126.918 121.223 -0.291 0.000 2.264 293 L HA 0.529 4.870 4.340 0.002 0.000 0.289 293 L C -0.631 176.168 176.870 -0.119 0.000 1.044 293 L CA -0.441 54.309 54.840 -0.150 0.000 0.807 293 L CB 1.703 43.849 42.059 0.145 0.000 1.192 293 L HN 0.474 nan 8.230 nan 0.000 0.425 294 V N 5.862 125.608 119.914 -0.280 0.000 2.350 294 V HA 0.327 4.448 4.120 0.002 0.000 0.276 294 V C 0.017 176.071 176.094 -0.067 0.000 1.028 294 V CA -0.572 61.603 62.300 -0.208 0.000 0.860 294 V CB 1.480 33.043 31.823 -0.434 0.000 0.990 294 V HN 0.437 nan 8.190 nan 0.000 0.453 295 V N 7.446 127.349 119.914 -0.017 0.000 2.444 295 V HA 0.390 4.511 4.120 0.002 0.000 0.294 295 V C -2.487 173.540 176.094 -0.112 0.000 1.022 295 V CA -2.089 60.149 62.300 -0.103 0.000 0.850 295 V CB 2.189 33.936 31.823 -0.127 0.000 0.992 295 V HN 0.701 nan 8.190 nan 0.000 0.426 296 P HA 0.170 nan 4.420 nan 0.000 0.271 296 P C 0.521 177.776 177.300 -0.074 0.000 1.233 296 P CA -0.252 62.825 63.100 -0.038 0.000 0.764 296 P CB 0.892 32.607 31.700 0.024 0.000 0.825 297 K N 4.764 125.150 120.400 -0.024 0.000 2.059 297 K HA -0.238 4.083 4.320 0.002 0.000 0.212 297 K C 1.163 177.779 176.600 0.026 0.000 1.050 297 K CA 1.919 58.208 56.287 0.004 0.000 0.927 297 K CB -0.687 31.828 32.500 0.025 0.000 0.714 297 K HN 0.439 nan 8.250 nan 0.000 0.447 298 E N 0.481 120.703 120.200 0.036 0.000 1.969 298 E HA -0.257 4.094 4.350 0.002 0.000 0.222 298 E C 1.716 178.369 176.600 0.088 0.000 0.996 298 E CA 1.915 58.352 56.400 0.061 0.000 0.886 298 E CB -0.385 29.354 29.700 0.065 0.000 0.810 298 E HN 0.407 nan 8.360 nan 0.000 0.545 299 E N -0.079 120.190 120.200 0.115 0.000 2.407 299 E HA -0.313 4.038 4.350 0.002 0.000 0.222 299 E C 1.961 178.775 176.600 0.356 0.000 1.104 299 E CA 1.565 58.122 56.400 0.261 0.000 0.876 299 E CB -0.395 29.492 29.700 0.312 0.000 0.749 299 E HN 0.424 nan 8.360 nan 0.000 0.470 300 M N -0.301 119.360 119.600 0.102 0.000 2.287 300 M HA -0.049 4.432 4.480 0.002 0.000 0.266 300 M C 2.424 178.841 176.300 0.195 0.000 1.079 300 M CA 0.592 56.006 55.300 0.189 0.000 1.146 300 M CB -0.161 32.491 32.600 0.087 0.000 1.374 300 M HN 0.133 nan 8.290 nan 0.000 0.435 301 L N 1.183 122.487 121.223 0.135 0.000 2.046 301 L HA -0.065 4.277 4.340 0.002 0.000 0.208 301 L C 2.469 179.407 176.870 0.113 0.000 1.077 301 L CA 2.121 57.023 54.840 0.105 0.000 0.747 301 L CB -0.836 41.269 42.059 0.076 0.000 0.896 301 L HN 0.172 nan 8.230 nan 0.000 0.432 302 A N -0.207 122.696 122.820 0.139 0.000 1.902 302 A HA -0.035 4.286 4.320 0.002 0.000 0.217 302 A C 2.360 180.024 177.584 0.135 0.000 1.181 302 A CA 1.508 53.622 52.037 0.130 0.000 0.623 302 A CB -1.675 17.411 19.000 0.144 0.000 0.818 302 A HN 0.553 nan 8.150 nan 0.000 0.443 303 G N -0.192 108.743 108.800 0.224 0.000 2.514 303 G HA2 -0.229 3.732 3.960 0.002 0.000 0.217 303 G HA3 -0.229 3.732 3.960 0.002 0.000 0.217 303 G C 1.527 176.495 174.900 0.114 0.000 1.198 303 G CA 1.682 46.894 45.100 0.186 0.000 0.780 303 G HN 0.386 nan 8.290 nan 0.000 0.565 304 V N 1.737 121.723 119.914 0.119 0.000 2.343 304 V HA -0.118 4.003 4.120 0.002 0.000 0.247 304 V C 3.335 179.461 176.094 0.053 0.000 1.051 304 V CA 1.934 64.280 62.300 0.077 0.000 1.036 304 V CB -1.128 30.735 31.823 0.067 0.000 0.654 304 V HN 0.530 nan 8.190 nan 0.000 0.451 305 A N 0.484 123.337 122.820 0.055 0.000 1.884 305 A HA -0.290 4.031 4.320 0.002 0.000 0.219 305 A C 1.622 179.223 177.584 0.030 0.000 1.197 305 A CA 2.191 54.252 52.037 0.040 0.000 0.637 305 A CB -0.911 18.115 19.000 0.043 0.000 0.827 305 A HN 0.532 nan 8.150 nan 0.000 0.450 306 D N -0.399 120.019 120.400 0.029 0.000 2.489 306 D HA 0.154 4.795 4.640 0.002 0.000 0.265 306 D C -0.291 176.017 176.300 0.012 0.000 1.305 306 D CA 0.727 54.736 54.000 0.015 0.000 0.963 306 D CB -0.483 40.319 40.800 0.004 0.000 0.984 306 D HN 0.404 nan 8.370 nan 0.000 0.492 307 L N 0.180 121.413 121.223 0.017 0.000 2.472 307 L HA 0.311 4.652 4.340 0.002 0.000 0.256 307 L C 0.986 177.864 176.870 0.013 0.000 1.560 307 L CA -0.290 54.558 54.840 0.014 0.000 0.805 307 L CB 0.919 42.988 42.059 0.018 0.000 1.017 307 L HN -0.266 nan 8.230 nan 0.000 0.519 308 R N 0.127 120.633 120.500 0.011 0.000 2.412 308 R HA 0.165 4.506 4.340 0.002 0.000 0.212 308 R C 0.942 177.246 176.300 0.007 0.000 0.878 308 R CA 0.175 56.281 56.100 0.010 0.000 1.022 308 R CB 0.478 30.784 30.300 0.011 0.000 1.265 308 R HN 0.501 nan 8.270 nan 0.000 0.620 309 E N 0.000 120.203 120.200 0.005 0.000 2.725 309 E HA 0.000 4.351 4.350 0.002 0.000 0.291 309 E CA 0.000 56.402 56.400 0.004 0.000 0.976 309 E CB 0.000 29.702 29.700 0.003 0.000 0.812 309 E HN 0.000 nan 8.360 nan 0.000 0.440