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 2vt5_1_C DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXXKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL GSPDDVLEFL KVYEKHSA 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.324 176.300 0.040 0.000 2.045 9 D CA 0.000 54.019 54.000 0.031 0.000 0.868 9 D CB 0.000 40.822 40.800 0.036 0.000 0.688 10 V N 2.572 122.510 119.914 0.039 0.000 2.720 10 V HA 0.199 4.320 4.120 0.001 0.000 0.307 10 V C -0.204 175.935 176.094 0.075 0.000 1.071 10 V CA 0.665 62.994 62.300 0.049 0.000 1.199 10 V CB 0.492 32.340 31.823 0.042 0.000 0.900 10 V HN 0.543 nan 8.190 nan 0.000 0.494 11 N N 2.745 121.505 118.700 0.101 0.000 2.312 11 N HA 0.666 5.406 4.740 0.001 0.000 0.296 11 N C -0.704 174.925 175.510 0.199 0.000 1.193 11 N CA 0.042 53.188 53.050 0.160 0.000 0.773 11 N CB 2.555 41.166 38.487 0.206 0.000 1.435 11 N HN 0.913 nan 8.380 nan 0.000 0.484 12 T N -1.308 113.382 114.554 0.227 0.000 2.887 12 T HA 0.331 4.682 4.350 0.001 0.000 0.292 12 T C 1.001 175.808 174.700 0.179 0.000 1.087 12 T CA -0.640 61.587 62.100 0.211 0.000 1.009 12 T CB 1.202 70.144 68.868 0.123 0.000 1.203 12 T HN 0.153 nan 8.240 nan 0.000 0.518 13 L N 1.397 122.586 121.223 -0.055 0.000 1.994 13 L HA 0.045 4.386 4.340 0.001 0.000 0.208 13 L C 2.574 179.358 176.870 -0.143 0.000 1.071 13 L CA 2.389 56.942 54.840 -0.478 0.000 0.745 13 L CB -1.784 39.822 42.059 -0.754 0.000 0.892 13 L HN 0.991 nan 8.230 nan 0.000 0.431 14 T N 0.048 114.565 114.554 -0.061 0.000 2.665 14 T HA -0.281 4.070 4.350 0.001 0.000 0.268 14 T C 1.993 176.705 174.700 0.019 0.000 1.035 14 T CA 1.977 64.062 62.100 -0.024 0.000 1.151 14 T CB -0.307 68.558 68.868 -0.006 0.000 0.862 14 T HN 0.389 nan 8.240 nan 0.000 0.438 15 R N -0.249 120.289 120.500 0.063 0.000 2.075 15 R HA -0.039 4.302 4.340 0.001 0.000 0.232 15 R C 2.302 178.667 176.300 0.109 0.000 1.126 15 R CA 1.203 57.349 56.100 0.077 0.000 0.963 15 R CB -0.504 29.852 30.300 0.092 0.000 0.858 15 R HN 0.424 nan 8.270 nan 0.000 0.435 16 F N 1.004 120.982 119.950 0.046 0.000 2.075 16 F HA -0.210 4.318 4.527 0.001 0.000 0.297 16 F C 1.994 177.817 175.800 0.038 0.000 1.113 16 F CA 1.678 59.729 58.000 0.085 0.000 1.218 16 F CB -0.334 38.802 39.000 0.227 0.000 0.984 16 F HN -0.186 nan 8.300 nan 0.000 0.472 17 V N 0.673 120.666 119.914 0.131 0.000 2.261 17 V HA -0.371 3.750 4.120 0.001 0.000 0.246 17 V C 2.462 178.508 176.094 -0.080 0.000 1.047 17 V CA 2.341 64.646 62.300 0.008 0.000 1.015 17 V CB -0.647 31.181 31.823 0.009 0.000 0.642 17 V HN 0.521 nan 8.190 nan 0.000 0.446 18 M N -0.046 119.524 119.600 -0.051 0.000 2.149 18 M HA -0.209 4.272 4.480 0.001 0.000 0.261 18 M C 2.106 178.362 176.300 -0.073 0.000 1.064 18 M CA 2.146 57.416 55.300 -0.050 0.000 1.102 18 M CB -0.142 32.442 32.600 -0.027 0.000 1.369 18 M HN 0.392 nan 8.290 nan 0.000 0.408 19 E N 0.350 120.486 120.200 -0.106 0.000 2.072 19 E HA -0.197 4.153 4.350 0.001 0.000 0.191 19 E C 1.714 178.211 176.600 -0.172 0.000 0.985 19 E CA 1.543 57.865 56.400 -0.128 0.000 0.801 19 E CB -0.186 29.434 29.700 -0.132 0.000 0.750 19 E HN 0.443 nan 8.360 nan 0.000 0.452 20 E N -0.133 119.908 120.200 -0.265 0.000 2.110 20 E HA -0.096 4.254 4.350 0.001 0.000 0.193 20 E C 2.021 178.553 176.600 -0.113 0.000 0.988 20 E CA 1.177 57.440 56.400 -0.229 0.000 0.804 20 E CB -0.691 28.836 29.700 -0.289 0.000 0.745 20 E HN 0.451 nan 8.360 nan 0.000 0.458 21 G N 0.937 109.684 108.800 -0.088 0.000 2.408 21 G HA2 -0.262 3.699 3.960 0.001 0.000 0.217 21 G HA3 -0.262 3.699 3.960 0.001 0.000 0.217 21 G C 1.726 176.606 174.900 -0.034 0.000 1.150 21 G CA 0.489 45.563 45.100 -0.044 0.000 0.776 21 G HN 0.198 nan 8.290 nan 0.000 0.542 22 R N 0.254 120.727 120.500 -0.045 0.000 2.075 22 R HA 0.061 4.402 4.340 0.001 0.000 0.232 22 R C 2.605 178.886 176.300 -0.031 0.000 1.126 22 R CA 1.164 57.244 56.100 -0.033 0.000 0.963 22 R CB -0.198 30.081 30.300 -0.034 0.000 0.858 22 R HN 0.260 nan 8.270 nan 0.000 0.435 23 K N 0.472 120.846 120.400 -0.044 0.000 2.020 23 K HA -0.141 4.180 4.320 0.001 0.000 0.212 23 K C 1.962 178.549 176.600 -0.021 0.000 1.050 23 K CA 1.719 57.984 56.287 -0.036 0.000 0.929 23 K CB -0.191 32.279 32.500 -0.050 0.000 0.714 23 K HN 0.154 nan 8.250 nan 0.000 0.443 24 A N 0.817 123.626 122.820 -0.019 0.000 2.235 24 A HA -0.036 4.285 4.320 0.001 0.000 0.208 24 A C 0.132 177.717 177.584 0.003 0.000 1.172 24 A CA 0.320 52.355 52.037 -0.003 0.000 0.786 24 A CB -0.364 18.638 19.000 0.005 0.000 0.804 24 A HN 0.363 nan 8.150 nan 0.000 0.479 25 R N -1.335 119.163 120.500 -0.003 0.000 3.416 25 R HA -0.174 4.167 4.340 0.001 0.000 0.263 25 R C 0.684 176.989 176.300 0.009 0.000 1.053 25 R CA 0.222 56.322 56.100 0.000 0.000 0.705 25 R CB -2.420 27.881 30.300 0.001 0.000 1.124 25 R HN 0.613 nan 8.270 nan 0.000 0.444 26 G N -0.250 108.558 108.800 0.013 0.000 2.599 26 G HA2 0.221 4.182 3.960 0.001 0.000 0.264 26 G HA3 0.221 4.182 3.960 0.001 0.000 0.264 26 G C 1.272 176.188 174.900 0.027 0.000 1.200 26 G CA 0.025 45.142 45.100 0.029 0.000 0.896 26 G HN 0.260 nan 8.290 nan 0.000 0.536 27 T N -2.652 111.925 114.554 0.038 0.000 2.929 27 T HA 0.183 4.533 4.350 0.001 0.000 0.271 27 T C 1.918 176.637 174.700 0.031 0.000 1.085 27 T CA 1.320 63.440 62.100 0.032 0.000 1.125 27 T CB -0.123 68.768 68.868 0.037 0.000 0.874 27 T HN 2.097 nan 8.240 nan 0.000 0.494 28 G N 0.808 109.631 108.800 0.039 0.000 2.213 28 G HA2 -0.285 3.676 3.960 0.001 0.000 0.226 28 G HA3 -0.285 3.676 3.960 0.001 0.000 0.226 28 G C 0.647 175.577 174.900 0.050 0.000 0.992 28 G CA 0.518 45.635 45.100 0.029 0.000 0.632 28 G HN 0.549 nan 8.290 nan 0.000 0.511 29 E N -0.373 119.886 120.200 0.099 0.000 2.110 29 E HA -0.024 4.327 4.350 0.001 0.000 0.193 29 E C 2.436 179.129 176.600 0.155 0.000 0.988 29 E CA 1.404 57.898 56.400 0.156 0.000 0.804 29 E CB -0.091 29.739 29.700 0.215 0.000 0.745 29 E HN 0.536 nan 8.360 nan 0.000 0.458 30 L N 0.382 121.675 121.223 0.117 0.000 2.217 30 L HA -0.064 4.276 4.340 0.001 0.000 0.211 30 L C 2.130 178.932 176.870 -0.113 0.000 1.107 30 L CA 1.616 56.375 54.840 -0.134 0.000 0.783 30 L CB -0.446 41.473 42.059 -0.233 0.000 0.919 30 L HN 0.039 nan 8.230 nan 0.000 0.442 31 T N -0.894 113.631 114.554 -0.048 0.000 2.737 31 T HA -0.156 4.195 4.350 0.001 0.000 0.265 31 T C 1.823 176.491 174.700 -0.055 0.000 1.038 31 T CA 1.303 63.371 62.100 -0.053 0.000 1.144 31 T CB -0.096 68.752 68.868 -0.032 0.000 0.866 31 T HN 0.343 nan 8.240 nan 0.000 0.434 32 Q N 0.547 120.333 119.800 -0.023 0.000 2.096 32 Q HA -0.033 4.308 4.340 0.001 0.000 0.204 32 Q C 2.395 178.376 176.000 -0.032 0.000 0.982 32 Q CA 1.112 56.908 55.803 -0.011 0.000 0.850 32 Q CB -0.721 28.035 28.738 0.030 0.000 0.901 32 Q HN 0.475 nan 8.270 nan 0.000 0.422 33 L N 0.116 121.312 121.223 -0.046 0.000 1.989 33 L HA -0.201 4.140 4.340 0.001 0.000 0.211 33 L C 2.282 179.049 176.870 -0.171 0.000 1.071 33 L CA 1.141 55.924 54.840 -0.095 0.000 0.749 33 L CB -0.237 41.742 42.059 -0.134 0.000 0.890 33 L HN 0.195 nan 8.230 nan 0.000 0.431 34 L N -0.324 120.785 121.223 -0.190 0.000 2.141 34 L HA -0.184 4.156 4.340 0.001 0.000 0.209 34 L C 2.286 179.024 176.870 -0.220 0.000 1.094 34 L CA 0.686 55.378 54.840 -0.246 0.000 0.763 34 L CB -0.669 41.263 42.059 -0.213 0.000 0.908 34 L HN 0.373 nan 8.230 nan 0.000 0.437 35 N N -0.435 118.178 118.700 -0.145 0.000 2.120 35 N HA -0.144 4.596 4.740 0.001 0.000 0.188 35 N C 2.043 177.493 175.510 -0.099 0.000 1.024 35 N CA 1.431 54.418 53.050 -0.105 0.000 0.852 35 N CB -0.300 38.148 38.487 -0.064 0.000 1.003 35 N HN 0.115 nan 8.380 nan 0.000 0.424 36 S N 0.808 116.447 115.700 -0.102 0.000 2.382 36 S HA -0.047 4.423 4.470 0.001 0.000 0.228 36 S C 1.824 176.337 174.600 -0.145 0.000 1.027 36 S CA 0.422 58.565 58.200 -0.096 0.000 0.991 36 S CB -0.210 62.944 63.200 -0.077 0.000 0.823 36 S HN 0.159 nan 8.310 nan 0.000 0.469 37 L N 1.512 122.600 121.223 -0.225 0.000 2.056 37 L HA -0.055 4.286 4.340 0.001 0.000 0.207 37 L C 2.600 179.324 176.870 -0.243 0.000 1.078 37 L CA 1.628 56.277 54.840 -0.320 0.000 0.749 37 L CB -1.130 40.611 42.059 -0.530 0.000 0.901 37 L HN 0.573 nan 8.230 nan 0.000 0.433 38 C N -1.605 117.569 119.300 -0.211 0.000 2.440 38 C HA -0.131 4.330 4.460 0.001 0.000 0.278 38 C C 2.604 177.646 174.990 0.086 0.000 1.295 38 C CA 1.291 60.259 59.018 -0.084 0.000 1.738 38 C CB -1.185 26.475 27.740 -0.134 0.000 1.987 38 C HN 0.595 nan 8.230 nan 0.000 0.492 39 T N 1.525 116.085 114.554 0.011 0.000 2.708 39 T HA -0.051 4.299 4.350 0.001 0.000 0.266 39 T C 2.301 177.008 174.700 0.012 0.000 1.037 39 T CA 2.059 64.170 62.100 0.017 0.000 1.146 39 T CB -0.692 68.168 68.868 -0.013 0.000 0.865 39 T HN 0.767 nan 8.240 nan 0.000 0.435 40 A N 0.832 123.635 122.820 -0.027 0.000 1.940 40 A HA -0.072 4.249 4.320 0.001 0.000 0.219 40 A C 2.556 180.154 177.584 0.024 0.000 1.176 40 A CA 1.382 53.400 52.037 -0.033 0.000 0.631 40 A CB -0.998 17.944 19.000 -0.098 0.000 0.814 40 A HN 0.370 nan 8.150 nan 0.000 0.446 41 V N -0.107 119.855 119.914 0.080 0.000 2.548 41 V HA -0.209 3.912 4.120 0.001 0.000 0.249 41 V C 2.383 178.637 176.094 0.268 0.000 1.055 41 V CA 2.135 64.572 62.300 0.228 0.000 1.065 41 V CB -0.520 31.453 31.823 0.250 0.000 0.681 41 V HN 0.542 nan 8.190 nan 0.000 0.462 42 K N 0.205 120.720 120.400 0.191 0.000 2.103 42 K HA -0.034 4.287 4.320 0.001 0.000 0.204 42 K C 2.275 178.883 176.600 0.013 0.000 1.052 42 K CA 1.323 57.658 56.287 0.080 0.000 0.945 42 K CB -0.286 32.225 32.500 0.019 0.000 0.722 42 K HN 0.461 nan 8.250 nan 0.000 0.443 43 A N 1.386 124.208 122.820 0.004 0.000 1.929 43 A HA -0.090 4.231 4.320 0.001 0.000 0.216 43 A C 2.083 179.630 177.584 -0.062 0.000 1.176 43 A CA 1.046 53.066 52.037 -0.028 0.000 0.628 43 A CB -0.456 18.529 19.000 -0.024 0.000 0.816 43 A HN 0.132 nan 8.150 nan 0.000 0.444 44 I N -0.881 119.645 120.570 -0.074 0.000 2.179 44 I HA -0.216 3.955 4.170 0.001 0.000 0.242 44 I C 2.799 178.696 176.117 -0.367 0.000 1.088 44 I CA 1.471 62.652 61.300 -0.198 0.000 1.357 44 I CB -0.358 37.531 38.000 -0.185 0.000 1.051 44 I HN 0.368 nan 8.210 nan 0.000 0.409 45 S N -0.078 115.434 115.700 -0.313 0.000 2.374 45 S HA -0.274 4.197 4.470 0.001 0.000 0.227 45 S C 2.280 176.801 174.600 -0.133 0.000 1.037 45 S CA 2.212 60.272 58.200 -0.233 0.000 1.024 45 S CB -0.370 62.885 63.200 0.091 0.000 0.861 45 S HN 0.486 nan 8.310 nan 0.000 0.456 46 S N 0.466 116.113 115.700 -0.089 0.000 2.355 46 S HA 0.023 4.494 4.470 0.001 0.000 0.222 46 S C 2.116 176.680 174.600 -0.061 0.000 1.031 46 S CA 1.392 59.556 58.200 -0.059 0.000 0.993 46 S CB -0.786 62.387 63.200 -0.044 0.000 0.859 46 S HN 0.689 nan 8.310 nan 0.000 0.453 47 A N 0.744 123.517 122.820 -0.079 0.000 1.902 47 A HA -0.018 4.303 4.320 0.001 0.000 0.217 47 A C 2.341 179.881 177.584 -0.073 0.000 1.181 47 A CA 1.833 53.830 52.037 -0.066 0.000 0.623 47 A CB -1.024 17.934 19.000 -0.069 0.000 0.818 47 A HN 0.461 nan 8.150 nan 0.000 0.443 48 V N -0.443 119.390 119.914 -0.135 0.000 2.427 48 V HA -0.165 3.955 4.120 0.001 0.000 0.248 48 V C 2.457 178.519 176.094 -0.053 0.000 1.051 48 V CA 2.064 64.290 62.300 -0.123 0.000 1.048 48 V CB -0.700 30.967 31.823 -0.260 0.000 0.666 48 V HN 0.443 nan 8.190 nan 0.000 0.456 49 R N 0.194 120.666 120.500 -0.047 0.000 2.339 49 R HA 0.076 4.417 4.340 0.001 0.000 0.199 49 R C 0.755 177.052 176.300 -0.004 0.000 1.018 49 R CA 0.121 56.214 56.100 -0.012 0.000 1.036 49 R CB -0.232 30.064 30.300 -0.006 0.000 0.899 49 R HN 0.281 nan 8.270 nan 0.000 0.473 50 K N -1.876 118.521 120.400 -0.005 0.000 3.338 50 K HA -0.155 4.166 4.320 0.001 0.000 0.292 50 K C -0.558 176.057 176.600 0.024 0.000 1.268 50 K CA 0.881 57.177 56.287 0.015 0.000 0.853 50 K CB -2.488 30.025 32.500 0.022 0.000 1.342 50 K HN 0.319 nan 8.250 nan 0.000 0.501 51 A N 0.418 123.245 122.820 0.013 0.000 2.545 51 A HA 0.430 4.751 4.320 0.001 0.000 0.253 51 A C 1.559 179.170 177.584 0.046 0.000 1.074 51 A CA 1.458 53.509 52.037 0.023 0.000 0.760 51 A CB -0.131 18.873 19.000 0.006 0.000 1.005 51 A HN 1.203 nan 8.150 nan 0.000 0.506 52 G N 1.965 110.816 108.800 0.085 0.000 2.175 52 G HA2 -0.270 3.691 3.960 0.001 0.000 0.244 52 G HA3 -0.270 3.691 3.960 0.001 0.000 0.244 52 G C 0.895 175.897 174.900 0.171 0.000 0.982 52 G CA 0.397 45.587 45.100 0.150 0.000 0.641 52 G HN 1.090 nan 8.290 nan 0.000 0.527 53 I N 0.796 121.445 120.570 0.132 0.000 2.335 53 I HA 0.008 4.179 4.170 0.001 0.000 0.251 53 I C 2.874 179.130 176.117 0.233 0.000 1.129 53 I CA 2.104 63.512 61.300 0.180 0.000 1.402 53 I CB -0.182 37.910 38.000 0.154 0.000 1.069 53 I HN 0.394 nan 8.210 nan 0.000 0.424 54 A N 0.155 123.053 122.820 0.130 0.000 1.948 54 A HA -0.290 4.030 4.320 0.001 0.000 0.220 54 A C 2.125 179.719 177.584 0.017 0.000 1.177 54 A CA 1.870 53.939 52.037 0.052 0.000 0.636 54 A CB -1.086 17.879 19.000 -0.058 0.000 0.815 54 A HN 0.590 nan 8.150 nan 0.000 0.449 55 H N -0.946 118.167 119.070 0.071 0.000 2.421 55 H HA -0.037 4.518 4.556 -0.001 0.000 0.298 55 H C 1.982 177.323 175.328 0.021 0.000 1.087 55 H CA 1.298 57.370 56.048 0.040 0.000 1.330 55 H CB -0.192 29.581 29.762 0.019 0.000 1.388 55 H HN 0.285 nan 8.280 nan 0.000 0.526 56 L N 0.214 121.518 121.223 0.135 0.000 2.131 56 L HA -0.194 4.147 4.340 0.001 0.000 0.210 56 L C 1.133 177.875 176.870 -0.214 0.000 1.092 56 L CA 1.496 56.310 54.840 -0.043 0.000 0.759 56 L CB -0.645 41.373 42.059 -0.067 0.000 0.903 56 L HN 0.297 nan 8.230 nan 0.000 0.435 57 Y N -0.624 119.683 120.300 0.012 0.000 2.493 57 Y HA 0.277 4.827 4.550 0.001 0.000 0.275 57 Y C 1.499 177.391 175.900 -0.014 0.000 1.183 57 Y CA 0.434 58.532 58.100 -0.003 0.000 1.258 57 Y CB 0.167 38.621 38.460 -0.009 0.000 1.108 57 Y HN 0.294 nan 8.280 nan 0.000 0.521 58 G N 0.616 109.450 108.800 0.057 0.000 2.142 58 G HA2 -0.284 3.676 3.960 0.001 0.000 0.225 58 G HA3 -0.284 3.676 3.960 0.001 0.000 0.225 58 G C 0.983 175.884 174.900 0.002 0.000 1.015 58 G CA 0.365 45.480 45.100 0.025 0.000 0.716 58 G HN 0.523 nan 8.290 nan 0.000 0.508 59 I N -0.300 120.243 120.570 -0.045 0.000 2.493 59 I HA 0.102 4.273 4.170 0.001 0.000 0.254 59 I C 2.224 178.287 176.117 -0.090 0.000 1.160 59 I CA 1.794 63.033 61.300 -0.102 0.000 1.445 59 I CB 0.024 37.893 38.000 -0.220 0.000 1.086 59 I HN 0.434 nan 8.210 nan 0.000 0.433 60 A N 0.544 123.329 122.820 -0.059 0.000 2.545 60 A HA 0.518 4.838 4.320 0.001 0.000 0.277 60 A C 0.855 178.452 177.584 0.022 0.000 1.301 60 A CA 0.363 52.405 52.037 0.008 0.000 0.935 60 A CB -0.578 18.483 19.000 0.103 0.000 1.093 60 A HN 0.567 nan 8.150 nan 0.000 0.519 73 L N 2.841 124.068 121.223 0.006 0.000 1.989 73 L HA -0.135 4.206 4.340 0.001 0.000 0.211 73 L C 1.492 178.366 176.870 0.007 0.000 1.071 73 L CA 2.804 57.645 54.840 0.001 0.000 0.749 73 L CB -0.534 41.525 42.059 0.001 0.000 0.890 73 L HN 0.968 nan 8.230 nan 0.000 0.431 74 D N -1.723 118.688 120.400 0.019 0.000 2.144 74 D HA -0.164 4.477 4.640 0.001 0.000 0.199 74 D C 2.064 178.383 176.300 0.031 0.000 0.984 74 D CA 1.454 55.473 54.000 0.031 0.000 0.834 74 D CB -0.973 39.848 40.800 0.035 0.000 0.955 74 D HN 0.226 nan 8.370 nan 0.000 0.465 75 V N 0.419 120.345 119.914 0.020 0.000 2.287 75 V HA -0.219 3.901 4.120 0.001 0.000 0.248 75 V C 2.565 178.672 176.094 0.021 0.000 1.053 75 V CA 1.592 63.903 62.300 0.019 0.000 1.027 75 V CB -0.682 31.147 31.823 0.010 0.000 0.646 75 V HN 0.193 nan 8.190 nan 0.000 0.447 76 L N 0.122 121.352 121.223 0.011 0.000 2.042 76 L HA -0.146 4.195 4.340 0.001 0.000 0.210 76 L C 2.506 179.381 176.870 0.008 0.000 1.076 76 L CA 2.256 57.099 54.840 0.004 0.000 0.749 76 L CB -0.657 41.397 42.059 -0.008 0.000 0.893 76 L HN 0.301 nan 8.230 nan 0.000 0.432 77 S N -0.233 115.476 115.700 0.015 0.000 2.368 77 S HA -0.197 4.274 4.470 0.001 0.000 0.225 77 S C 1.799 176.439 174.600 0.065 0.000 1.030 77 S CA 1.427 59.644 58.200 0.029 0.000 0.999 77 S CB -0.657 62.568 63.200 0.042 0.000 0.844 77 S HN 0.593 nan 8.310 nan 0.000 0.459 78 N N 1.691 120.447 118.700 0.093 0.000 2.043 78 N HA -0.139 4.602 4.740 0.001 0.000 0.193 78 N C 1.117 176.692 175.510 0.107 0.000 1.037 78 N CA 1.690 54.830 53.050 0.149 0.000 0.851 78 N CB -0.403 38.151 38.487 0.112 0.000 1.027 78 N HN 0.172 nan 8.380 nan 0.000 0.422 79 D N -0.070 120.364 120.400 0.056 0.000 2.149 79 D HA -0.124 4.517 4.640 0.001 0.000 0.198 79 D C 2.013 178.318 176.300 0.009 0.000 0.990 79 D CA 0.600 54.619 54.000 0.032 0.000 0.839 79 D CB -0.261 40.549 40.800 0.017 0.000 0.948 79 D HN 0.339 nan 8.370 nan 0.000 0.460 80 L N 0.087 121.308 121.223 -0.004 0.000 2.005 80 L HA -0.141 4.200 4.340 0.001 0.000 0.207 80 L C 2.528 179.353 176.870 -0.076 0.000 1.072 80 L CA 0.697 55.518 54.840 -0.032 0.000 0.744 80 L CB -0.352 41.689 42.059 -0.030 0.000 0.895 80 L HN -0.053 nan 8.230 nan 0.000 0.433 81 V N -0.761 119.081 119.914 -0.119 0.000 2.343 81 V HA -0.300 3.820 4.120 0.001 0.000 0.247 81 V C 2.595 178.524 176.094 -0.275 0.000 1.051 81 V CA 1.442 63.555 62.300 -0.311 0.000 1.036 81 V CB -0.469 30.976 31.823 -0.629 0.000 0.654 81 V HN 0.351 nan 8.190 nan 0.000 0.451 82 M N 0.418 119.972 119.600 -0.077 0.000 2.065 82 M HA -0.187 4.294 4.480 0.001 0.000 0.259 82 M C 2.184 178.475 176.300 -0.014 0.000 1.069 82 M CA 2.263 57.584 55.300 0.034 0.000 1.110 82 M CB -1.689 30.977 32.600 0.110 0.000 1.328 82 M HN 0.525 nan 8.290 nan 0.000 0.405 83 N N -0.059 118.630 118.700 -0.019 0.000 2.142 83 N HA -0.114 4.627 4.740 0.001 0.000 0.186 83 N C 1.586 177.076 175.510 -0.033 0.000 1.023 83 N CA 1.342 54.380 53.050 -0.020 0.000 0.852 83 N CB 0.043 38.523 38.487 -0.012 0.000 0.998 83 N HN 0.084 nan 8.380 nan 0.000 0.424 84 M N 0.129 119.696 119.600 -0.055 0.000 2.159 84 M HA -0.074 4.407 4.480 0.001 0.000 0.263 84 M C 1.952 178.212 176.300 -0.067 0.000 1.063 84 M CA 1.104 56.368 55.300 -0.060 0.000 1.110 84 M CB -1.052 31.497 32.600 -0.085 0.000 1.374 84 M HN 0.283 nan 8.290 nan 0.000 0.411 85 L N -0.651 120.512 121.223 -0.099 0.000 2.109 85 L HA -0.183 4.158 4.340 0.001 0.000 0.207 85 L C 2.432 179.278 176.870 -0.039 0.000 1.086 85 L CA 0.940 55.729 54.840 -0.084 0.000 0.760 85 L CB -0.474 41.513 42.059 -0.121 0.000 0.910 85 L HN 0.283 nan 8.230 nan 0.000 0.437 86 K N 0.088 120.463 120.400 -0.043 0.000 2.057 86 K HA -0.148 4.173 4.320 0.001 0.000 0.207 86 K C 2.060 178.594 176.600 -0.110 0.000 1.049 86 K CA 1.788 58.031 56.287 -0.073 0.000 0.931 86 K CB -0.190 32.270 32.500 -0.066 0.000 0.714 86 K HN 0.313 nan 8.250 nan 0.000 0.440 87 S N 0.188 115.870 115.700 -0.031 0.000 2.603 87 S HA -0.014 4.457 4.470 0.001 0.000 0.220 87 S C 1.655 176.377 174.600 0.203 0.000 0.967 87 S CA 0.634 58.871 58.200 0.062 0.000 0.920 87 S CB -0.013 63.226 63.200 0.066 0.000 0.773 87 S HN 0.244 nan 8.310 nan 0.000 0.529 88 S N 0.386 116.165 115.700 0.132 0.000 2.470 88 S HA 0.167 4.638 4.470 0.001 0.000 0.225 88 S C 0.736 175.543 174.600 0.345 0.000 1.006 88 S CA 0.111 58.415 58.200 0.174 0.000 0.934 88 S CB -1.067 62.172 63.200 0.065 0.000 0.778 88 S HN 0.507 nan 8.310 nan 0.000 0.517 89 F N -0.100 119.857 119.950 0.011 0.000 2.871 89 F HA -0.285 4.242 4.527 0.001 0.000 0.326 89 F C 1.529 177.352 175.800 0.038 0.000 0.675 89 F CA 0.198 58.209 58.000 0.019 0.000 1.188 89 F CB -1.699 37.308 39.000 0.012 0.000 1.567 89 F HN 0.406 nan 8.300 nan 0.000 0.325 90 A N -0.917 122.006 122.820 0.171 0.000 2.220 90 A HA 0.379 4.699 4.320 0.001 0.000 0.211 90 A C 1.159 178.855 177.584 0.187 0.000 1.176 90 A CA 1.080 53.233 52.037 0.192 0.000 0.834 90 A CB -0.078 19.038 19.000 0.195 0.000 0.868 90 A HN 0.414 nan 8.150 nan 0.000 0.488 91 T N -3.995 110.622 114.554 0.104 0.000 2.918 91 T HA 0.440 4.791 4.350 0.001 0.000 0.286 91 T C 0.620 175.347 174.700 0.045 0.000 1.026 91 T CA -0.132 62.029 62.100 0.101 0.000 1.031 91 T CB 1.407 70.326 68.868 0.085 0.000 1.046 91 T HN 0.652 nan 8.240 nan 0.000 0.479 92 C N 0.283 119.615 119.300 0.054 0.000 3.095 92 C HA 0.647 5.108 4.460 0.001 0.000 0.472 92 C C 0.008 175.016 174.990 0.030 0.000 1.348 92 C CA -0.374 58.657 59.018 0.021 0.000 2.206 92 C CB -0.602 27.142 27.740 0.006 0.000 3.088 92 C HN 0.660 nan 8.230 nan 0.000 0.599 93 V N 2.213 122.163 119.914 0.060 0.000 2.686 93 V HA 0.558 4.679 4.120 0.001 0.000 0.306 93 V C -0.949 175.206 176.094 0.102 0.000 1.065 93 V CA -0.218 62.118 62.300 0.060 0.000 0.894 93 V CB 1.854 33.702 31.823 0.040 0.000 1.004 93 V HN 0.385 nan 8.190 nan 0.000 0.424 94 L N 4.818 126.099 121.223 0.097 0.000 2.376 94 L HA 0.679 5.020 4.340 0.001 0.000 0.275 94 L C -0.907 175.978 176.870 0.025 0.000 0.987 94 L CA -0.754 54.174 54.840 0.148 0.000 0.828 94 L CB 2.108 44.301 42.059 0.224 0.000 1.249 94 L HN 0.352 nan 8.230 nan 0.000 0.409 95 V N 2.060 121.940 119.914 -0.056 0.000 2.384 95 V HA 0.463 4.583 4.120 0.001 0.000 0.287 95 V C -0.046 175.655 176.094 -0.655 0.000 1.020 95 V CA -0.252 61.921 62.300 -0.212 0.000 0.850 95 V CB 1.778 33.557 31.823 -0.073 0.000 0.987 95 V HN 0.798 nan 8.190 nan 0.000 0.436 96 S N 2.744 118.004 115.700 -0.735 0.000 2.536 96 S HA 0.351 4.822 4.470 0.001 0.000 0.298 96 S C 0.863 175.023 174.600 -0.734 0.000 1.083 96 S CA -0.519 57.034 58.200 -1.079 0.000 0.995 96 S CB 1.903 64.617 63.200 -0.809 0.000 1.058 96 S HN 0.831 nan 8.310 nan 0.000 0.488 97 E N 1.879 121.498 120.200 -0.968 0.000 2.171 97 E HA -0.178 4.173 4.350 0.001 0.000 0.197 97 E C 0.898 177.342 176.600 -0.259 0.000 0.997 97 E CA 1.368 57.431 56.400 -0.563 0.000 0.810 97 E CB 0.089 29.605 29.700 -0.306 0.000 0.738 97 E HN 0.687 nan 8.360 nan 0.000 0.467 98 E N 0.529 120.600 120.200 -0.215 0.000 2.358 98 E HA -0.025 4.325 4.350 0.001 0.000 0.195 98 E C -0.166 176.374 176.600 -0.100 0.000 1.010 98 E CA 0.398 56.727 56.400 -0.118 0.000 0.856 98 E CB 0.184 29.850 29.700 -0.056 0.000 0.795 98 E HN 0.264 nan 8.360 nan 0.000 0.504 99 D N 0.466 120.810 120.400 -0.095 0.000 2.278 99 D HA 0.083 4.724 4.640 0.001 0.000 0.245 99 D C 0.742 177.064 176.300 0.037 0.000 1.052 99 D CA -0.279 53.700 54.000 -0.036 0.000 0.834 99 D CB 2.217 43.007 40.800 -0.017 0.000 1.194 99 D HN -0.153 nan 8.370 nan 0.000 0.481 100 K N 1.115 121.488 120.400 -0.045 0.000 2.057 100 K HA -0.109 4.212 4.320 0.001 0.000 0.207 100 K C 0.298 176.802 176.600 -0.161 0.000 1.049 100 K CA 1.122 57.328 56.287 -0.135 0.000 0.931 100 K CB 0.274 32.553 32.500 -0.367 0.000 0.714 100 K HN 0.470 nan 8.250 nan 0.000 0.440 101 H N -1.185 117.947 119.070 0.103 0.000 2.616 101 H HA 0.349 4.906 4.556 0.001 0.000 0.353 101 H C -0.681 174.645 175.328 -0.003 0.000 1.170 101 H CA -0.649 55.421 56.048 0.036 0.000 1.212 101 H CB 1.540 31.314 29.762 0.020 0.000 1.653 101 H HN 0.193 nan 8.280 nan 0.000 0.537 102 A N 2.209 125.089 122.820 0.101 0.000 2.531 102 A HA 0.155 4.476 4.320 0.001 0.000 0.236 102 A C 0.248 177.862 177.584 0.051 0.000 1.062 102 A CA -0.187 51.870 52.037 0.033 0.000 0.760 102 A CB -0.305 18.702 19.000 0.011 0.000 0.995 102 A HN 0.418 nan 8.150 nan 0.000 0.501 103 I N 3.572 124.164 120.570 0.037 0.000 2.325 103 I HA 0.162 4.333 4.170 0.001 0.000 0.291 103 I C -0.058 176.078 176.117 0.032 0.000 1.019 103 I CA -0.555 60.769 61.300 0.041 0.000 1.302 103 I CB 0.657 38.688 38.000 0.053 0.000 1.401 103 I HN 0.316 nan 8.210 nan 0.000 0.485 104 I N 7.268 127.849 120.570 0.017 0.000 2.297 104 I HA 0.186 4.356 4.170 0.001 0.000 0.291 104 I C 0.452 176.567 176.117 -0.004 0.000 1.033 104 I CA -0.693 60.610 61.300 0.005 0.000 1.253 104 I CB 0.906 38.903 38.000 -0.006 0.000 1.396 104 I HN 0.109 nan 8.210 nan 0.000 0.476 105 V N 7.109 127.018 119.914 -0.009 0.000 2.673 105 V HA -0.050 4.071 4.120 0.001 0.000 0.303 105 V C 1.125 177.189 176.094 -0.050 0.000 1.046 105 V CA -0.485 61.794 62.300 -0.035 0.000 1.126 105 V CB 0.027 31.822 31.823 -0.047 0.000 0.934 105 V HN 0.842 nan 8.190 nan 0.000 0.487 106 E N 6.474 126.635 120.200 -0.064 0.000 2.437 106 E HA 0.008 4.358 4.350 0.001 0.000 0.263 106 E C -2.021 174.534 176.600 -0.075 0.000 1.030 106 E CA -1.251 55.112 56.400 -0.061 0.000 0.934 106 E CB 0.262 29.925 29.700 -0.062 0.000 0.943 106 E HN 0.393 nan 8.360 nan 0.000 0.444 107 P HA -0.175 nan 4.420 nan 0.000 0.219 107 P C 0.755 178.027 177.300 -0.046 0.000 1.146 107 P CA 1.068 64.144 63.100 -0.040 0.000 0.808 107 P CB 0.184 31.872 31.700 -0.020 0.000 0.779 108 E N -0.212 119.955 120.200 -0.056 0.000 2.274 108 E HA -0.082 4.269 4.350 0.001 0.000 0.194 108 E C 1.276 177.772 176.600 -0.173 0.000 0.996 108 E CA 0.958 57.340 56.400 -0.030 0.000 0.840 108 E CB -0.345 29.361 29.700 0.010 0.000 0.772 108 E HN 0.416 nan 8.360 nan 0.000 0.491 109 K N 0.443 120.617 120.400 -0.377 0.000 2.372 109 K HA 0.175 4.496 4.320 0.001 0.000 0.200 109 K C 0.391 176.737 176.600 -0.423 0.000 1.022 109 K CA -0.199 55.593 56.287 -0.826 0.000 1.125 109 K CB 0.714 32.782 32.500 -0.721 0.000 0.855 109 K HN -0.116 nan 8.250 nan 0.000 0.524 110 R N 1.033 121.427 120.500 -0.177 0.000 2.442 110 R HA 0.157 4.498 4.340 0.001 0.000 0.291 110 R C 0.432 176.730 176.300 -0.003 0.000 1.069 110 R CA -0.058 56.000 56.100 -0.070 0.000 1.022 110 R CB 1.006 31.282 30.300 -0.040 0.000 0.976 110 R HN 0.139 nan 8.270 nan 0.000 0.443 111 G N 0.735 109.544 108.800 0.014 0.000 3.211 111 G HA2 0.196 4.157 3.960 0.001 0.000 0.262 111 G HA3 0.196 4.157 3.960 0.001 0.000 0.262 111 G C -0.163 174.725 174.900 -0.020 0.000 1.352 111 G CA -0.666 44.455 45.100 0.036 0.000 1.004 111 G HN 0.620 nan 8.290 nan 0.000 0.559 112 K N -1.369 118.962 120.400 -0.114 0.000 2.404 112 K HA 0.233 4.554 4.320 0.001 0.000 0.194 112 K C -0.736 175.652 176.600 -0.354 0.000 1.023 112 K CA 0.103 56.226 56.287 -0.273 0.000 1.094 112 K CB 0.057 32.318 32.500 -0.398 0.000 0.841 112 K HN 0.313 nan 8.250 nan 0.000 0.523 113 Y N 0.804 121.132 120.300 0.048 0.000 2.420 113 Y HA 0.378 4.928 4.550 0.001 0.000 0.334 113 Y C 0.003 175.952 175.900 0.081 0.000 1.094 113 Y CA -1.273 56.867 58.100 0.066 0.000 1.126 113 Y CB 1.812 40.304 38.460 0.053 0.000 1.217 113 Y HN -0.305 nan 8.280 nan 0.000 0.462 114 V N 3.560 123.653 119.914 0.298 0.000 2.547 114 V HA 0.605 4.725 4.120 0.001 0.000 0.299 114 V C -0.686 175.589 176.094 0.302 0.000 1.040 114 V CA -0.878 61.569 62.300 0.245 0.000 0.913 114 V CB 1.689 33.632 31.823 0.199 0.000 0.992 114 V HN 0.513 nan 8.190 nan 0.000 0.449 115 V N 2.788 122.868 119.914 0.276 0.000 2.577 115 V HA 0.422 4.542 4.120 0.001 0.000 0.303 115 V C -0.509 175.811 176.094 0.376 0.000 1.042 115 V CA -0.501 61.991 62.300 0.320 0.000 0.872 115 V CB 1.783 33.771 31.823 0.276 0.000 0.998 115 V HN 0.969 nan 8.190 nan 0.000 0.423 116 C N 6.188 125.716 119.300 0.380 0.000 2.322 116 C HA 0.897 5.358 4.460 0.001 0.000 0.324 116 C C -0.295 174.932 174.990 0.395 0.000 1.284 116 C CA -0.814 58.383 59.018 0.299 0.000 1.606 116 C CB -0.320 27.631 27.740 0.352 0.000 2.251 116 C HN 0.846 nan 8.230 nan 0.000 0.502 117 F N 0.285 120.318 119.950 0.138 0.000 2.645 117 F HA 0.666 5.194 4.527 0.001 0.000 0.310 117 F C -0.975 174.800 175.800 -0.042 0.000 1.102 117 F CA -1.055 57.026 58.000 0.135 0.000 0.952 117 F CB 1.113 40.195 39.000 0.136 0.000 1.326 117 F HN 0.295 nan 8.300 nan 0.000 0.456 118 D N 3.515 124.078 120.400 0.272 0.000 2.464 118 D HA 0.359 4.999 4.640 0.001 0.000 0.243 118 D C -1.854 174.616 176.300 0.285 0.000 1.104 118 D CA -2.457 51.639 54.000 0.160 0.000 0.883 118 D CB 1.980 42.941 40.800 0.269 0.000 1.050 118 D HN 0.274 nan 8.370 nan 0.000 0.524 119 P HA -0.072 nan 4.420 nan 0.000 0.216 119 P C 0.389 177.831 177.300 0.236 0.000 1.150 119 P CA 0.398 63.683 63.100 0.309 0.000 0.837 119 P CB 0.850 32.719 31.700 0.282 0.000 0.786 120 L N 0.226 121.561 121.223 0.187 0.000 2.514 120 L HA 0.372 4.713 4.340 0.001 0.000 0.257 120 L C -0.867 176.094 176.870 0.151 0.000 1.101 120 L CA -0.656 54.293 54.840 0.182 0.000 0.911 120 L CB 0.820 42.951 42.059 0.119 0.000 1.162 120 L HN -0.247 nan 8.230 nan 0.000 0.477 121 D N 2.609 123.106 120.400 0.161 0.000 2.350 121 D HA 0.438 5.079 4.640 0.001 0.000 0.249 121 D C 1.054 177.412 176.300 0.097 0.000 1.119 121 D CA 1.268 55.340 54.000 0.120 0.000 0.886 121 D CB 1.564 42.426 40.800 0.102 0.000 1.195 121 D HN 0.831 nan 8.370 nan 0.000 0.437 122 G N 2.418 111.267 108.800 0.083 0.000 2.176 122 G HA2 -0.348 3.613 3.960 0.001 0.000 0.253 122 G HA3 -0.348 3.613 3.960 0.001 0.000 0.253 122 G C 1.029 175.972 174.900 0.071 0.000 0.979 122 G CA 0.827 45.969 45.100 0.069 0.000 0.641 122 G HN 0.636 nan 8.290 nan 0.000 0.530 123 S N 0.736 116.482 115.700 0.076 0.000 2.555 123 S HA 0.063 4.534 4.470 0.001 0.000 0.230 123 S C 2.454 177.087 174.600 0.055 0.000 0.978 123 S CA 1.604 59.843 58.200 0.066 0.000 0.934 123 S CB -0.364 62.875 63.200 0.066 0.000 0.766 123 S HN 1.625 nan 8.310 nan 0.000 0.533 124 S N 1.900 117.634 115.700 0.058 0.000 2.423 124 S HA -0.003 4.468 4.470 0.001 0.000 0.231 124 S C 1.264 175.895 174.600 0.052 0.000 1.014 124 S CA 0.944 59.176 58.200 0.053 0.000 0.965 124 S CB -0.832 62.404 63.200 0.059 0.000 0.785 124 S HN 0.771 nan 8.310 nan 0.000 0.495 125 N N 0.298 119.031 118.700 0.054 0.000 2.235 125 N HA 0.392 5.133 4.740 0.001 0.000 0.209 125 N C 0.976 176.512 175.510 0.043 0.000 1.122 125 N CA -0.046 53.033 53.050 0.049 0.000 0.845 125 N CB 0.081 38.598 38.487 0.050 0.000 1.004 125 N HN 0.322 nan 8.380 nan 0.000 0.499 126 I N 0.900 121.496 120.570 0.045 0.000 2.916 126 I HA -0.197 3.974 4.170 0.001 0.000 0.267 126 I C 0.884 177.023 176.117 0.037 0.000 1.263 126 I CA 1.001 62.327 61.300 0.043 0.000 1.471 126 I CB 0.107 38.134 38.000 0.045 0.000 1.089 126 I HN 0.119 nan 8.210 nan 0.000 0.468 127 D N 0.254 120.676 120.400 0.036 0.000 2.263 127 D HA -0.157 4.484 4.640 0.001 0.000 0.208 127 D C 1.830 178.148 176.300 0.029 0.000 0.971 127 D CA 1.228 55.249 54.000 0.034 0.000 0.867 127 D CB -0.154 40.666 40.800 0.034 0.000 0.929 127 D HN 0.569 nan 8.370 nan 0.000 0.492 128 C N -0.749 118.568 119.300 0.029 0.000 2.778 128 C HA 0.469 4.930 4.460 0.001 0.000 0.294 128 C C 1.212 176.217 174.990 0.024 0.000 1.331 128 C CA -0.647 58.386 59.018 0.025 0.000 1.741 128 C CB -1.395 26.360 27.740 0.024 0.000 2.106 128 C HN 0.306 nan 8.230 nan 0.000 0.603 129 L N -0.463 120.777 121.223 0.028 0.000 3.843 129 L HA -0.156 4.185 4.340 0.001 0.000 0.411 129 L C 0.588 177.478 176.870 0.034 0.000 1.205 129 L CA 0.325 55.183 54.840 0.030 0.000 0.945 129 L CB -2.163 39.910 42.059 0.024 0.000 1.929 129 L HN 0.518 nan 8.230 nan 0.000 0.934 130 V N 0.878 120.812 119.914 0.034 0.000 2.673 130 V HA 0.085 4.206 4.120 0.001 0.000 0.303 130 V C 1.350 177.471 176.094 0.046 0.000 1.046 130 V CA 0.662 62.981 62.300 0.031 0.000 1.126 130 V CB 1.571 33.408 31.823 0.024 0.000 0.934 130 V HN 0.396 nan 8.190 nan 0.000 0.487 131 S N 5.283 121.008 115.700 0.041 0.000 2.702 131 S HA 0.119 4.590 4.470 0.001 0.000 0.314 131 S C -0.092 174.547 174.600 0.066 0.000 1.244 131 S CA 0.351 58.584 58.200 0.055 0.000 1.058 131 S CB 0.063 63.278 63.200 0.026 0.000 0.783 131 S HN 1.050 nan 8.310 nan 0.000 0.503 132 V N 1.331 121.324 119.914 0.133 0.000 3.204 132 V HA 1.110 5.230 4.120 0.001 0.000 0.316 132 V C 0.484 176.690 176.094 0.186 0.000 1.160 132 V CA -0.474 61.928 62.300 0.170 0.000 1.044 132 V CB 1.639 33.587 31.823 0.208 0.000 1.136 132 V HN 0.914 nan 8.190 nan 0.000 0.455 133 G N -0.905 108.007 108.800 0.185 0.000 2.623 133 G HA2 0.589 4.549 3.960 0.001 0.000 0.290 133 G HA3 0.589 4.549 3.960 0.001 0.000 0.290 133 G C -1.242 173.764 174.900 0.176 0.000 1.437 133 G CA -0.431 44.663 45.100 -0.011 0.000 0.798 133 G HN 0.829 nan 8.290 nan 0.000 0.488 134 T N 1.029 115.663 114.554 0.133 0.000 2.779 134 T HA 0.603 4.953 4.350 0.001 0.000 0.280 134 T C 0.014 174.878 174.700 0.274 0.000 0.987 134 T CA -0.087 62.177 62.100 0.274 0.000 0.966 134 T CB 0.893 69.966 68.868 0.341 0.000 0.933 134 T HN 0.405 nan 8.240 nan 0.000 0.442 135 I N 4.261 125.002 120.570 0.284 0.000 2.493 135 I HA 0.681 4.852 4.170 0.001 0.000 0.298 135 I C -0.704 175.625 176.117 0.354 0.000 0.998 135 I CA -1.154 60.280 61.300 0.224 0.000 1.137 135 I CB 1.370 39.460 38.000 0.150 0.000 1.310 135 I HN 0.610 nan 8.210 nan 0.000 0.445 136 F N 2.206 122.259 119.950 0.171 0.000 2.601 136 F HA 0.923 5.451 4.527 0.002 0.000 0.309 136 F C -0.329 175.524 175.800 0.089 0.000 1.089 136 F CA -1.019 57.078 58.000 0.162 0.000 0.940 136 F CB 1.603 40.650 39.000 0.077 0.000 1.273 136 F HN 0.424 nan 8.300 nan 0.000 0.450 137 G N 2.422 111.367 108.800 0.241 0.000 2.707 137 G HA2 0.673 4.634 3.960 0.001 0.000 0.299 137 G HA3 0.673 4.634 3.960 0.001 0.000 0.299 137 G C -1.853 173.041 174.900 -0.010 0.000 1.442 137 G CA -0.861 44.236 45.100 -0.005 0.000 1.009 137 G HN 0.761 nan 8.290 nan 0.000 0.515 138 I N 1.721 122.175 120.570 -0.193 0.000 2.406 138 I HA 0.417 4.588 4.170 0.001 0.000 0.290 138 I C -0.936 174.997 176.117 -0.308 0.000 0.999 138 I CA -0.794 60.431 61.300 -0.124 0.000 1.124 138 I CB 1.600 39.535 38.000 -0.107 0.000 1.289 138 I HN 0.395 nan 8.210 nan 0.000 0.441 139 Y N 4.329 124.697 120.300 0.112 0.000 2.509 139 Y HA 0.527 5.077 4.550 0.001 0.000 0.341 139 Y C 0.294 176.370 175.900 0.294 0.000 1.038 139 Y CA -0.941 57.240 58.100 0.135 0.000 1.089 139 Y CB 1.271 39.778 38.460 0.079 0.000 1.241 139 Y HN 0.373 nan 8.280 nan 0.000 0.468 140 R N 2.485 123.224 120.500 0.398 0.000 2.298 140 R HA 0.111 4.451 4.340 0.001 0.000 0.310 140 R C -0.272 176.089 176.300 0.103 0.000 1.068 140 R CA -0.547 55.653 56.100 0.167 0.000 0.957 140 R CB 0.690 31.036 30.300 0.077 0.000 1.003 140 R HN 0.771 nan 8.270 nan 0.000 0.454 141 K N 3.689 124.101 120.400 0.020 0.000 2.473 141 K HA -0.167 4.154 4.320 0.001 0.000 0.277 141 K C 0.742 177.336 176.600 -0.009 0.000 1.052 141 K CA 0.737 57.026 56.287 0.002 0.000 1.114 141 K CB 0.514 32.998 32.500 -0.026 0.000 0.869 141 K HN 0.503 nan 8.250 nan 0.000 0.481 142 K N 2.396 122.794 120.400 -0.005 0.000 2.244 142 K HA 0.012 4.332 4.320 0.001 0.000 0.200 142 K C 0.518 177.110 176.600 -0.013 0.000 1.052 142 K CA 0.155 56.440 56.287 -0.004 0.000 0.980 142 K CB 0.269 32.768 32.500 -0.001 0.000 0.838 142 K HN 0.540 nan 8.250 nan 0.000 0.481 143 S N -0.125 115.563 115.700 -0.020 0.000 2.603 143 S HA 0.027 4.498 4.470 0.001 0.000 0.268 143 S C 0.877 175.465 174.600 -0.019 0.000 1.317 143 S CA -0.028 58.160 58.200 -0.019 0.000 1.012 143 S CB 1.225 64.411 63.200 -0.023 0.000 0.926 143 S HN 0.431 nan 8.310 nan 0.000 0.539 144 T N 0.145 114.689 114.554 -0.017 0.000 3.069 144 T HA 0.235 4.586 4.350 0.001 0.000 0.252 144 T C 0.035 174.726 174.700 -0.016 0.000 1.053 144 T CA -0.403 61.687 62.100 -0.016 0.000 0.964 144 T CB -0.273 68.587 68.868 -0.014 0.000 1.005 144 T HN 0.468 nan 8.240 nan 0.000 0.532 145 D N 2.310 122.700 120.400 -0.016 0.000 2.362 145 D HA 0.261 4.902 4.640 0.001 0.000 0.238 145 D C 0.473 176.763 176.300 -0.016 0.000 1.212 145 D CA -0.092 53.899 54.000 -0.016 0.000 0.902 145 D CB 0.332 41.121 40.800 -0.017 0.000 1.180 145 D HN 0.186 nan 8.370 nan 0.000 0.445 146 E N 1.106 121.296 120.200 -0.016 0.000 2.481 146 E HA 0.068 4.419 4.350 0.001 0.000 0.263 146 E C -2.133 174.457 176.600 -0.017 0.000 0.992 146 E CA -0.977 55.413 56.400 -0.016 0.000 0.938 146 E CB 0.130 29.821 29.700 -0.016 0.000 0.933 146 E HN 0.143 nan 8.360 nan 0.000 0.453 147 P HA 0.019 nan 4.420 nan 0.000 0.267 147 P C -0.994 176.297 177.300 -0.015 0.000 1.205 147 P CA 0.028 63.120 63.100 -0.014 0.000 0.765 147 P CB 0.735 32.428 31.700 -0.011 0.000 0.828 148 S N 0.465 116.155 115.700 -0.016 0.000 2.671 148 S HA 0.230 4.701 4.470 0.001 0.000 0.277 148 S C 1.054 175.643 174.600 -0.019 0.000 1.165 148 S CA -0.743 57.445 58.200 -0.019 0.000 0.822 148 S CB 1.584 64.770 63.200 -0.024 0.000 1.150 148 S HN 0.391 nan 8.310 nan 0.000 0.479 149 E N 0.910 121.099 120.200 -0.019 0.000 2.147 149 E HA -0.233 4.118 4.350 0.001 0.000 0.199 149 E C 1.483 178.062 176.600 -0.035 0.000 1.005 149 E CA 1.721 58.109 56.400 -0.020 0.000 0.810 149 E CB -0.250 29.445 29.700 -0.008 0.000 0.736 149 E HN 0.628 nan 8.360 nan 0.000 0.460 150 K N 0.256 120.635 120.400 -0.036 0.000 2.173 150 K HA -0.192 4.129 4.320 0.001 0.000 0.207 150 K C 1.584 178.145 176.600 -0.064 0.000 1.046 150 K CA 1.458 57.717 56.287 -0.046 0.000 0.929 150 K CB -0.083 32.395 32.500 -0.038 0.000 0.720 150 K HN 0.236 nan 8.250 nan 0.000 0.453 151 D N 0.244 120.611 120.400 -0.054 0.000 2.310 151 D HA -0.081 4.560 4.640 0.001 0.000 0.212 151 D C 1.405 177.642 176.300 -0.104 0.000 0.965 151 D CA 0.731 54.694 54.000 -0.062 0.000 0.879 151 D CB 0.166 40.949 40.800 -0.028 0.000 0.921 151 D HN 0.237 nan 8.370 nan 0.000 0.510 152 A N 0.009 122.769 122.820 -0.101 0.000 2.238 152 A HA 0.136 4.456 4.320 0.001 0.000 0.210 152 A C 1.545 179.000 177.584 -0.215 0.000 1.179 152 A CA -0.090 51.868 52.037 -0.131 0.000 0.827 152 A CB -0.055 18.918 19.000 -0.045 0.000 0.856 152 A HN 0.138 nan 8.150 nan 0.000 0.488 153 L N 0.919 122.031 121.223 -0.186 0.000 2.928 153 L HA 0.164 4.504 4.340 0.001 0.000 0.236 153 L C -0.050 176.702 176.870 -0.197 0.000 1.290 153 L CA -0.178 54.565 54.840 -0.162 0.000 1.099 153 L CB -0.213 41.788 42.059 -0.097 0.000 1.437 153 L HN 0.425 nan 8.230 nan 0.000 0.493 154 Q N 1.352 120.939 119.800 -0.354 0.000 2.227 154 Q HA 0.371 4.712 4.340 0.001 0.000 0.245 154 Q C -2.191 173.686 176.000 -0.206 0.000 0.926 154 Q CA -2.094 53.523 55.803 -0.309 0.000 0.895 154 Q CB 0.957 29.427 28.738 -0.445 0.000 1.230 154 Q HN -0.002 nan 8.270 nan 0.000 0.450 155 P HA -0.057 nan 4.420 nan 0.000 0.269 155 P C 0.378 177.783 177.300 0.175 0.000 1.209 155 P CA 0.155 63.282 63.100 0.044 0.000 0.776 155 P CB 0.614 32.341 31.700 0.045 0.000 0.876 156 G N 3.012 111.924 108.800 0.185 0.000 2.475 156 G HA2 -0.272 3.689 3.960 0.001 0.000 0.220 156 G HA3 -0.272 3.689 3.960 0.001 0.000 0.220 156 G C 1.530 176.534 174.900 0.173 0.000 1.125 156 G CA 0.172 45.400 45.100 0.212 0.000 0.755 156 G HN 0.449 nan 8.290 nan 0.000 0.565 157 R N 0.404 120.999 120.500 0.158 0.000 2.185 157 R HA -0.110 4.231 4.340 0.001 0.000 0.247 157 R C 1.660 178.050 176.300 0.151 0.000 1.159 157 R CA 1.308 57.497 56.100 0.149 0.000 0.988 157 R CB -0.405 29.960 30.300 0.109 0.000 0.871 157 R HN 0.322 nan 8.270 nan 0.000 0.458 158 N N 0.323 119.140 118.700 0.194 0.000 2.412 158 N HA 0.054 4.794 4.740 0.001 0.000 0.184 158 N C 0.396 175.992 175.510 0.145 0.000 1.101 158 N CA 0.112 53.292 53.050 0.217 0.000 0.881 158 N CB 0.062 38.714 38.487 0.275 0.000 0.969 158 N HN 0.115 nan 8.380 nan 0.000 0.459 159 L N 0.537 121.686 121.223 -0.123 0.000 2.559 159 L HA -0.064 4.277 4.340 0.001 0.000 0.282 159 L C 1.443 178.061 176.870 -0.420 0.000 1.232 159 L CA -0.162 54.282 54.840 -0.660 0.000 0.885 159 L CB 0.798 42.208 42.059 -1.082 0.000 1.131 159 L HN -0.068 nan 8.230 nan 0.000 0.498 160 V N 2.713 122.427 119.914 -0.333 0.000 2.685 160 V HA 0.195 4.316 4.120 0.001 0.000 0.244 160 V C 0.682 176.704 176.094 -0.121 0.000 1.054 160 V CA 1.269 63.500 62.300 -0.115 0.000 1.076 160 V CB 0.245 32.070 31.823 0.003 0.000 0.725 160 V HN 0.872 nan 8.190 nan 0.000 0.467 161 A N -1.103 121.558 122.820 -0.264 0.000 2.604 161 A HA 0.916 5.236 4.320 0.001 0.000 0.295 161 A C -0.986 176.466 177.584 -0.220 0.000 1.067 161 A CA 0.152 52.131 52.037 -0.097 0.000 0.683 161 A CB 1.640 20.646 19.000 0.010 0.000 1.281 161 A HN 0.751 nan 8.150 nan 0.000 0.407 162 A N -0.391 122.400 122.820 -0.048 0.000 2.599 162 A HA 1.053 5.373 4.320 0.001 0.000 0.290 162 A C -0.039 177.318 177.584 -0.379 0.000 1.101 162 A CA 0.170 52.074 52.037 -0.221 0.000 0.674 162 A CB 0.918 19.779 19.000 -0.231 0.000 1.277 162 A HN 2.811 nan 8.150 nan 0.000 0.419 163 G N -1.350 106.850 108.800 -1.001 0.000 2.336 163 G HA2 0.654 4.615 3.960 0.001 0.000 0.286 163 G HA3 0.654 4.615 3.960 0.001 0.000 0.286 163 G C -1.541 172.776 174.900 -0.973 0.000 1.269 163 G CA 0.398 44.973 45.100 -0.875 0.000 0.873 163 G HN 2.285 nan 8.290 nan 0.000 0.494 164 Y N -2.179 117.842 120.300 -0.465 0.000 2.558 164 Y HA 0.827 5.377 4.550 0.001 0.000 0.333 164 Y C -0.241 175.623 175.900 -0.060 0.000 1.125 164 Y CA -1.159 56.827 58.100 -0.189 0.000 1.039 164 Y CB 1.286 39.641 38.460 -0.175 0.000 1.331 164 Y HN 1.326 nan 8.280 nan 0.000 0.456 165 A N 3.180 126.077 122.820 0.128 0.000 2.274 165 A HA 0.662 4.982 4.320 0.001 0.000 0.309 165 A C -1.572 175.820 177.584 -0.321 0.000 1.226 165 A CA -0.635 51.334 52.037 -0.112 0.000 0.853 165 A CB 0.959 19.873 19.000 -0.142 0.000 1.146 165 A HN 0.836 nan 8.150 nan 0.000 0.518 166 L N 3.188 124.245 121.223 -0.278 0.000 2.287 166 L HA 0.586 4.927 4.340 0.001 0.000 0.287 166 L C -1.463 175.177 176.870 -0.384 0.000 1.022 166 L CA -0.342 54.305 54.840 -0.322 0.000 0.814 166 L CB 0.623 42.569 42.059 -0.189 0.000 1.217 166 L HN 0.565 nan 8.230 nan 0.000 0.420 167 Y N 5.422 125.757 120.300 0.059 0.000 2.821 167 Y HA 0.617 5.169 4.550 0.002 0.000 0.331 167 Y C 0.951 176.871 175.900 0.033 0.000 1.251 167 Y CA -0.244 57.887 58.100 0.051 0.000 1.494 167 Y CB 0.165 38.657 38.460 0.053 0.000 1.493 167 Y HN 0.720 nan 8.280 nan 0.000 0.496 168 G N 0.364 109.224 108.800 0.099 0.000 3.134 168 G HA2 0.171 4.132 3.960 0.001 0.000 0.158 168 G HA3 0.171 4.132 3.960 0.001 0.000 0.158 168 G C 1.087 176.031 174.900 0.073 0.000 1.334 168 G CA -0.000 45.141 45.100 0.069 0.000 1.001 168 G HN 0.393 nan 8.290 nan 0.000 0.600 169 S N -0.587 115.149 115.700 0.060 0.000 2.382 169 S HA 0.299 4.769 4.470 0.001 0.000 0.228 169 S C 1.063 175.694 174.600 0.053 0.000 1.027 169 S CA 1.321 59.553 58.200 0.053 0.000 0.991 169 S CB -0.342 62.888 63.200 0.050 0.000 0.823 169 S HN 1.270 nan 8.310 nan 0.000 0.469 170 A N 0.212 123.065 122.820 0.055 0.000 2.486 170 A HA 0.719 5.040 4.320 0.001 0.000 0.289 170 A C -0.529 177.097 177.584 0.070 0.000 1.176 170 A CA -0.721 51.350 52.037 0.056 0.000 0.757 170 A CB 1.083 20.109 19.000 0.044 0.000 1.337 170 A HN 0.167 nan 8.150 nan 0.000 0.423 171 T N 1.693 116.301 114.554 0.089 0.000 2.749 171 T HA 0.538 4.889 4.350 0.001 0.000 0.287 171 T C -0.344 174.442 174.700 0.143 0.000 0.970 171 T CA 0.147 62.326 62.100 0.132 0.000 0.980 171 T CB 0.220 69.225 68.868 0.229 0.000 0.924 171 T HN 0.606 nan 8.240 nan 0.000 0.456 172 M N 4.904 124.555 119.600 0.085 0.000 2.326 172 M HA 0.611 5.092 4.480 0.001 0.000 0.306 172 M C -1.752 174.575 176.300 0.046 0.000 1.054 172 M CA -0.954 54.404 55.300 0.097 0.000 0.922 172 M CB 1.507 34.080 32.600 -0.045 0.000 1.632 172 M HN 0.507 nan 8.290 nan 0.000 0.436 173 L N 5.678 126.945 121.223 0.074 0.000 2.275 173 L HA 0.607 4.947 4.340 0.001 0.000 0.288 173 L C -1.357 175.441 176.870 -0.121 0.000 1.046 173 L CA -0.626 54.117 54.840 -0.163 0.000 0.805 173 L CB 1.449 43.135 42.059 -0.621 0.000 1.193 173 L HN 0.601 nan 8.230 nan 0.000 0.426 174 V N 6.210 125.901 119.914 -0.372 0.000 2.347 174 V HA 0.352 4.473 4.120 0.001 0.000 0.280 174 V C -0.377 175.520 176.094 -0.328 0.000 1.021 174 V CA -0.546 61.478 62.300 -0.459 0.000 0.847 174 V CB 1.539 32.781 31.823 -0.969 0.000 0.990 174 V HN 0.488 nan 8.190 nan 0.000 0.444 175 L N 5.407 126.582 121.223 -0.080 0.000 2.325 175 L HA 0.880 5.221 4.340 0.001 0.000 0.281 175 L C 0.118 177.001 176.870 0.022 0.000 1.004 175 L CA -0.295 54.568 54.840 0.038 0.000 0.823 175 L CB 1.375 43.551 42.059 0.196 0.000 1.236 175 L HN 0.697 nan 8.230 nan 0.000 0.415 176 A N 6.775 129.615 122.820 0.034 0.000 2.271 176 A HA 0.855 5.176 4.320 0.001 0.000 0.317 176 A C -0.513 177.210 177.584 0.231 0.000 1.245 176 A CA -0.508 51.564 52.037 0.058 0.000 0.857 176 A CB 0.626 19.607 19.000 -0.032 0.000 1.175 176 A HN 0.805 nan 8.150 nan 0.000 0.512 177 M N 0.683 120.384 119.600 0.168 0.000 2.791 177 M HA 0.272 4.753 4.480 0.001 0.000 0.286 177 M C 0.105 176.484 176.300 0.133 0.000 1.238 177 M CA -0.662 54.765 55.300 0.212 0.000 0.762 177 M CB 1.453 34.161 32.600 0.181 0.000 1.758 177 M HN 0.730 nan 8.290 nan 0.000 0.447 178 D N 0.579 121.062 120.400 0.137 0.000 2.158 178 D HA -0.170 4.471 4.640 0.001 0.000 0.197 178 D C 1.807 178.135 176.300 0.047 0.000 0.995 178 D CA 1.928 55.977 54.000 0.081 0.000 0.846 178 D CB -0.037 40.811 40.800 0.079 0.000 0.941 178 D HN 0.697 nan 8.370 nan 0.000 0.456 179 C N -1.357 117.983 119.300 0.067 0.000 2.449 179 C HA 0.497 4.957 4.460 0.001 0.000 0.283 179 C C 1.326 176.355 174.990 0.066 0.000 1.453 179 C CA 0.092 59.152 59.018 0.069 0.000 1.779 179 C CB -1.305 26.494 27.740 0.098 0.000 1.779 179 C HN 0.389 nan 8.230 nan 0.000 0.546 180 G N -0.758 108.064 108.800 0.037 0.000 2.343 180 G HA2 0.254 4.215 3.960 0.001 0.000 0.562 180 G HA3 0.254 4.215 3.960 0.001 0.000 0.562 180 G C -1.212 173.678 174.900 -0.016 0.000 1.269 180 G CA -0.255 44.841 45.100 -0.006 0.000 1.011 180 G HN 0.671 nan 8.290 nan 0.000 0.498 181 V N 1.112 120.988 119.914 -0.064 0.000 2.394 181 V HA 0.611 4.732 4.120 0.001 0.000 0.282 181 V C 0.113 176.118 176.094 -0.149 0.000 1.031 181 V CA -0.588 61.654 62.300 -0.095 0.000 0.881 181 V CB 1.328 33.084 31.823 -0.112 0.000 0.982 181 V HN 0.687 nan 8.190 nan 0.000 0.451 182 N N 2.598 121.177 118.700 -0.202 0.000 2.258 182 N HA 0.614 5.355 4.740 0.001 0.000 0.299 182 N C -1.317 173.870 175.510 -0.538 0.000 1.047 182 N CA -0.457 52.317 53.050 -0.461 0.000 0.814 182 N CB 1.852 39.894 38.487 -0.742 0.000 1.413 182 N HN 0.596 nan 8.380 nan 0.000 0.478 183 C N 2.045 120.956 119.300 -0.647 0.000 2.322 183 C HA 0.569 5.029 4.460 0.001 0.000 0.324 183 C C -1.000 173.648 174.990 -0.571 0.000 1.284 183 C CA -0.819 57.944 59.018 -0.425 0.000 1.606 183 C CB -1.172 26.447 27.740 -0.203 0.000 2.251 183 C HN 0.614 nan 8.230 nan 0.000 0.502 184 F N 2.915 122.807 119.950 -0.096 0.000 2.507 184 F HA 0.537 5.065 4.527 0.002 0.000 0.328 184 F C 0.150 176.037 175.800 0.145 0.000 1.136 184 F CA -0.747 57.255 58.000 0.005 0.000 0.930 184 F CB 1.271 40.269 39.000 -0.004 0.000 1.166 184 F HN 0.414 nan 8.300 nan 0.000 0.436 185 M N 4.012 123.773 119.600 0.269 0.000 2.216 185 M HA 0.438 4.919 4.480 0.001 0.000 0.356 185 M C -1.091 175.316 176.300 0.179 0.000 1.205 185 M CA -0.752 54.669 55.300 0.202 0.000 1.122 185 M CB 0.846 33.497 32.600 0.086 0.000 1.571 185 M HN 0.531 nan 8.290 nan 0.000 0.464 186 L N 5.302 126.550 121.223 0.042 0.000 2.369 186 L HA 0.260 4.601 4.340 0.001 0.000 0.279 186 L C -0.694 176.075 176.870 -0.168 0.000 1.108 186 L CA 0.456 55.088 54.840 -0.347 0.000 0.852 186 L CB -0.004 41.754 42.059 -0.502 0.000 1.169 186 L HN 0.615 nan 8.230 nan 0.000 0.452 187 D N 7.785 128.091 120.400 -0.157 0.000 2.374 187 D HA 0.199 4.839 4.640 0.001 0.000 0.240 187 D C -1.763 174.466 176.300 -0.118 0.000 1.229 187 D CA -1.888 52.056 54.000 -0.093 0.000 0.895 187 D CB 1.491 42.258 40.800 -0.056 0.000 1.046 187 D HN 0.406 nan 8.370 nan 0.000 0.498 188 P HA -0.050 nan 4.420 nan 0.000 0.226 188 P C 0.995 178.261 177.300 -0.058 0.000 1.153 188 P CA 0.413 63.464 63.100 -0.082 0.000 0.777 188 P CB 0.261 31.928 31.700 -0.054 0.000 0.794 189 A N 0.756 123.549 122.820 -0.045 0.000 1.969 189 A HA -0.097 4.224 4.320 0.001 0.000 0.218 189 A C 2.048 179.611 177.584 -0.035 0.000 1.169 189 A CA 1.640 53.658 52.037 -0.032 0.000 0.635 189 A CB -1.186 17.800 19.000 -0.023 0.000 0.810 189 A HN 0.403 nan 8.150 nan 0.000 0.445 190 I N -6.010 114.532 120.570 -0.046 0.000 4.240 190 I HA 0.497 4.668 4.170 0.001 0.000 0.331 190 I C 0.993 177.073 176.117 -0.061 0.000 1.381 190 I CA 0.402 61.676 61.300 -0.043 0.000 1.136 190 I CB 0.159 38.141 38.000 -0.031 0.000 1.137 190 I HN 0.328 nan 8.210 nan 0.000 0.411 191 G N 2.304 111.047 108.800 -0.094 0.000 2.333 191 G HA2 -0.291 3.670 3.960 0.001 0.000 0.296 191 G HA3 -0.291 3.670 3.960 0.001 0.000 0.296 191 G C -0.392 174.416 174.900 -0.153 0.000 1.059 191 G CA 0.728 45.748 45.100 -0.133 0.000 1.050 191 G HN 0.677 nan 8.290 nan 0.000 0.508 192 E N -1.039 119.051 120.200 -0.183 0.000 2.292 192 E HA 0.706 5.057 4.350 0.001 0.000 0.272 192 E C -0.602 175.885 176.600 -0.187 0.000 0.881 192 E CA -1.004 55.322 56.400 -0.124 0.000 0.754 192 E CB 0.770 30.451 29.700 -0.031 0.000 1.201 192 E HN 0.075 nan 8.360 nan 0.000 0.425 193 F N 4.076 124.028 119.950 0.004 0.000 2.424 193 F HA 0.355 4.883 4.527 0.001 0.000 0.356 193 F C 0.015 175.883 175.800 0.114 0.000 1.110 193 F CA -0.416 57.606 58.000 0.038 0.000 1.161 193 F CB 0.588 39.554 39.000 -0.056 0.000 1.115 193 F HN 0.283 nan 8.300 nan 0.000 0.507 194 I N 5.190 125.956 120.570 0.327 0.000 2.404 194 I HA 0.177 4.348 4.170 0.001 0.000 0.293 194 I C -0.357 175.914 176.117 0.257 0.000 0.992 194 I CA -1.026 60.422 61.300 0.247 0.000 1.149 194 I CB 1.547 39.616 38.000 0.115 0.000 1.315 194 I HN 0.323 nan 8.210 nan 0.000 0.446 195 L N 8.211 129.556 121.223 0.203 0.000 2.500 195 L HA 0.061 4.402 4.340 0.001 0.000 0.272 195 L C 0.837 177.607 176.870 -0.166 0.000 1.149 195 L CA 0.636 55.359 54.840 -0.195 0.000 0.897 195 L CB 0.576 42.491 42.059 -0.241 0.000 1.178 195 L HN 0.555 nan 8.230 nan 0.000 0.473 196 V N 0.084 119.863 119.914 -0.226 0.000 3.484 196 V HA 0.429 4.550 4.120 0.001 0.000 0.252 196 V C 0.113 176.106 176.094 -0.168 0.000 1.282 196 V CA 0.142 62.359 62.300 -0.138 0.000 1.104 196 V CB 0.201 31.982 31.823 -0.070 0.000 0.868 196 V HN 0.710 nan 8.190 nan 0.000 0.457 197 D N 1.752 122.001 120.400 -0.252 0.000 2.620 197 D HA 0.433 5.074 4.640 0.001 0.000 0.252 197 D C -1.063 175.062 176.300 -0.293 0.000 1.207 197 D CA -0.264 53.603 54.000 -0.222 0.000 0.884 197 D CB 2.317 43.012 40.800 -0.176 0.000 1.262 197 D HN 0.405 nan 8.370 nan 0.000 0.552 198 K N 1.007 121.276 120.400 -0.218 0.000 2.164 198 K HA 0.187 4.508 4.320 0.001 0.000 0.258 198 K C -0.227 176.291 176.600 -0.137 0.000 0.951 198 K CA -0.792 55.370 56.287 -0.208 0.000 0.844 198 K CB 1.469 33.892 32.500 -0.129 0.000 1.099 198 K HN 0.241 nan 8.250 nan 0.000 0.435 199 D N 1.560 121.890 120.400 -0.117 0.000 2.810 199 D HA -0.159 4.482 4.640 0.001 0.000 0.224 199 D C -0.837 175.415 176.300 -0.080 0.000 1.222 199 D CA 0.392 54.351 54.000 -0.067 0.000 0.698 199 D CB -0.584 40.201 40.800 -0.025 0.000 0.961 199 D HN 0.176 nan 8.370 nan 0.000 0.403 200 V N 2.951 122.801 119.914 -0.105 0.000 2.572 200 V HA 0.115 4.236 4.120 0.001 0.000 0.291 200 V C 0.851 176.896 176.094 -0.081 0.000 1.039 200 V CA 0.263 62.502 62.300 -0.102 0.000 1.055 200 V CB 1.386 33.136 31.823 -0.122 0.000 0.969 200 V HN 0.118 nan 8.190 nan 0.000 0.482 201 K N 5.089 125.447 120.400 -0.070 0.000 2.345 201 K HA 0.513 4.834 4.320 0.001 0.000 0.255 201 K C -0.383 176.185 176.600 -0.053 0.000 0.934 201 K CA -0.736 55.518 56.287 -0.055 0.000 0.801 201 K CB 2.757 35.231 32.500 -0.042 0.000 1.137 201 K HN 0.595 nan 8.250 nan 0.000 0.424 202 I N 1.884 122.428 120.570 -0.043 0.000 2.836 202 I HA -0.026 4.145 4.170 0.001 0.000 0.285 202 I C 0.410 176.516 176.117 -0.019 0.000 1.174 202 I CA -0.013 61.267 61.300 -0.033 0.000 1.405 202 I CB 0.604 38.594 38.000 -0.017 0.000 1.385 202 I HN 0.359 nan 8.210 nan 0.000 0.594 203 K N 5.561 125.955 120.400 -0.011 0.000 2.414 203 K HA -0.062 4.259 4.320 0.001 0.000 0.272 203 K C 0.872 177.484 176.600 0.019 0.000 0.993 203 K CA 0.121 56.410 56.287 0.003 0.000 0.964 203 K CB 0.608 33.114 32.500 0.010 0.000 0.925 203 K HN 0.507 nan 8.250 nan 0.000 0.487 204 K N 2.094 122.507 120.400 0.021 0.000 2.097 204 K HA -0.142 4.179 4.320 0.001 0.000 0.206 204 K C 0.120 176.753 176.600 0.055 0.000 1.049 204 K CA 1.579 57.886 56.287 0.033 0.000 0.933 204 K CB 0.233 32.750 32.500 0.029 0.000 0.717 204 K HN 0.342 nan 8.250 nan 0.000 0.442 205 K N -0.701 119.733 120.400 0.056 0.000 2.501 205 K HA 0.320 4.641 4.320 0.001 0.000 0.252 205 K C -0.928 175.701 176.600 0.048 0.000 0.934 205 K CA -0.674 55.664 56.287 0.084 0.000 0.797 205 K CB 2.070 34.629 32.500 0.099 0.000 1.270 205 K HN 0.197 nan 8.250 nan 0.000 0.431 206 G N 1.367 110.197 108.800 0.050 0.000 2.938 206 G HA2 0.411 4.372 3.960 0.001 0.000 0.258 206 G HA3 0.411 4.372 3.960 0.001 0.000 0.258 206 G C -0.553 174.132 174.900 -0.358 0.000 1.356 206 G CA -0.453 44.611 45.100 -0.060 0.000 1.052 206 G HN 0.569 nan 8.290 nan 0.000 0.550 207 K N -0.850 119.252 120.400 -0.497 0.000 2.609 207 K HA 0.349 4.670 4.320 0.001 0.000 0.195 207 K C -0.639 175.598 176.600 -0.605 0.000 1.144 207 K CA 0.048 55.759 56.287 -0.959 0.000 1.084 207 K CB 0.765 32.969 32.500 -0.493 0.000 0.877 207 K HN 0.272 nan 8.250 nan 0.000 0.540 208 I N 1.404 121.827 120.570 -0.244 0.000 2.582 208 I HA 0.341 4.512 4.170 0.001 0.000 0.292 208 I C -0.916 175.376 176.117 0.291 0.000 1.066 208 I CA -1.418 59.892 61.300 0.017 0.000 1.053 208 I CB 1.517 39.488 38.000 -0.048 0.000 1.241 208 I HN -0.009 nan 8.210 nan 0.000 0.421 209 Y N 3.007 123.467 120.300 0.267 0.000 2.468 209 Y HA 0.778 5.329 4.550 0.001 0.000 0.342 209 Y C -0.468 175.520 175.900 0.148 0.000 1.021 209 Y CA -1.235 57.002 58.100 0.228 0.000 1.079 209 Y CB 1.840 40.412 38.460 0.187 0.000 1.226 209 Y HN 0.401 nan 8.280 nan 0.000 0.460 210 S N 5.442 121.254 115.700 0.188 0.000 2.652 210 S HA 0.703 5.173 4.470 0.001 0.000 0.252 210 S C -1.355 173.243 174.600 -0.002 0.000 1.219 210 S CA -0.631 57.659 58.200 0.150 0.000 1.151 210 S CB -0.395 63.019 63.200 0.357 0.000 1.080 210 S HN 0.981 nan 8.310 nan 0.000 0.481 211 L N 1.968 123.085 121.223 -0.178 0.000 2.600 211 L HA 0.746 5.086 4.340 0.001 0.000 0.257 211 L C -0.955 175.296 176.870 -1.032 0.000 1.048 211 L CA -1.185 53.273 54.840 -0.637 0.000 0.869 211 L CB 1.487 43.288 42.059 -0.430 0.000 1.482 211 L HN 0.397 nan 8.230 nan 0.000 0.408 212 N N 1.059 119.020 118.700 -1.233 0.000 2.415 212 N HA 0.120 4.860 4.740 0.001 0.000 0.250 212 N C 0.177 175.621 175.510 -0.109 0.000 1.127 212 N CA 0.257 52.881 53.050 -0.709 0.000 0.945 212 N CB 0.665 38.905 38.487 -0.411 0.000 1.196 212 N HN 0.788 nan 8.380 nan 0.000 0.499 213 E N 1.490 121.664 120.200 -0.042 0.000 2.502 213 E HA 0.014 4.365 4.350 0.001 0.000 0.194 213 E C 1.445 177.990 176.600 -0.090 0.000 1.062 213 E CA 0.052 56.513 56.400 0.102 0.000 0.867 213 E CB 0.192 29.972 29.700 0.134 0.000 0.888 213 E HN 0.742 nan 8.360 nan 0.000 0.510 214 G N 0.262 108.970 108.800 -0.153 0.000 2.470 214 G HA2 -0.233 3.727 3.960 0.001 0.000 0.220 214 G HA3 -0.233 3.727 3.960 0.001 0.000 0.220 214 G C 0.797 175.459 174.900 -0.398 0.000 1.121 214 G CA 0.394 45.338 45.100 -0.260 0.000 0.766 214 G HN 0.266 nan 8.290 nan 0.000 0.553 215 Y N 0.799 120.903 120.300 -0.327 0.000 2.462 215 Y HA 0.422 4.972 4.550 0.001 0.000 0.293 215 Y C 2.488 177.666 175.900 -1.203 0.000 1.195 215 Y CA -0.530 57.269 58.100 -0.500 0.000 1.276 215 Y CB -0.045 38.276 38.460 -0.232 0.000 1.082 215 Y HN 0.227 nan 8.280 nan 0.000 0.514 216 A N 0.356 122.550 122.820 -1.043 0.000 1.986 216 A HA -0.297 4.024 4.320 0.001 0.000 0.220 216 A C 2.336 179.564 177.584 -0.593 0.000 1.171 216 A CA 1.972 53.359 52.037 -1.084 0.000 0.640 216 A CB -0.418 18.360 19.000 -0.370 0.000 0.811 216 A HN 0.452 nan 8.150 nan 0.000 0.451 217 K N -0.781 119.405 120.400 -0.356 0.000 2.147 217 K HA -0.173 4.147 4.320 0.001 0.000 0.205 217 K C 0.503 177.035 176.600 -0.113 0.000 1.049 217 K CA 1.626 57.812 56.287 -0.169 0.000 0.936 217 K CB -0.085 32.350 32.500 -0.108 0.000 0.722 217 K HN 0.407 nan 8.250 nan 0.000 0.446 218 D N -0.529 119.791 120.400 -0.134 0.000 2.350 218 D HA 0.012 4.653 4.640 0.001 0.000 0.213 218 D C -0.263 176.106 176.300 0.114 0.000 1.031 218 D CA 0.155 54.157 54.000 0.003 0.000 0.861 218 D CB 0.070 40.911 40.800 0.068 0.000 0.926 218 D HN -0.010 nan 8.370 nan 0.000 0.520 219 F N 2.490 122.456 119.950 0.027 0.000 2.578 219 F HA 0.113 4.640 4.527 0.001 0.000 0.376 219 F C 1.209 177.003 175.800 -0.010 0.000 1.085 219 F CA -1.638 56.365 58.000 0.005 0.000 1.260 219 F CB -0.193 38.809 39.000 0.003 0.000 1.095 219 F HN -0.109 nan 8.300 nan 0.000 0.573 220 D N 4.008 124.518 120.400 0.184 0.000 2.357 220 D HA 0.151 4.791 4.640 0.001 0.000 0.242 220 D C -2.106 174.186 176.300 -0.014 0.000 1.153 220 D CA -1.694 52.343 54.000 0.061 0.000 0.918 220 D CB 0.240 41.060 40.800 0.033 0.000 1.181 220 D HN 0.143 nan 8.370 nan 0.000 0.435 221 P HA -0.177 nan 4.420 nan 0.000 0.217 221 P C 1.125 178.086 177.300 -0.565 0.000 1.148 221 P CA 2.202 65.117 63.100 -0.309 0.000 0.828 221 P CB -0.076 31.410 31.700 -0.356 0.000 0.783 222 A N -0.669 121.853 122.820 -0.496 0.000 1.873 222 A HA -0.135 4.185 4.320 0.001 0.000 0.215 222 A C 2.358 179.943 177.584 0.001 0.000 1.186 222 A CA 1.731 53.575 52.037 -0.322 0.000 0.616 222 A CB -1.580 17.316 19.000 -0.175 0.000 0.823 222 A HN 0.042 nan 8.150 nan 0.000 0.442 223 V N -0.053 119.905 119.914 0.074 0.000 2.295 223 V HA -0.240 3.880 4.120 0.001 0.000 0.246 223 V C 2.762 178.870 176.094 0.023 0.000 1.049 223 V CA 2.499 64.828 62.300 0.048 0.000 1.024 223 V CB -1.369 30.287 31.823 -0.278 0.000 0.648 223 V HN 0.619 nan 8.190 nan 0.000 0.447 224 T N -0.381 114.203 114.554 0.050 0.000 2.635 224 T HA -0.307 4.044 4.350 0.001 0.000 0.267 224 T C 1.874 176.603 174.700 0.048 0.000 1.040 224 T CA 2.086 64.243 62.100 0.096 0.000 1.156 224 T CB -0.297 68.623 68.868 0.086 0.000 0.863 224 T HN 0.660 nan 8.240 nan 0.000 0.430 225 E N -0.431 119.782 120.200 0.021 0.000 2.106 225 E HA -0.170 4.180 4.350 0.001 0.000 0.192 225 E C 2.041 178.676 176.600 0.058 0.000 0.984 225 E CA 0.840 57.272 56.400 0.052 0.000 0.806 225 E CB -0.210 29.563 29.700 0.121 0.000 0.750 225 E HN 0.649 nan 8.360 nan 0.000 0.458 226 Y N 0.872 121.166 120.300 -0.010 0.000 2.163 226 Y HA -0.210 4.341 4.550 0.001 0.000 0.288 226 Y C 1.977 177.793 175.900 -0.140 0.000 1.136 226 Y CA 1.451 59.541 58.100 -0.017 0.000 1.147 226 Y CB -0.080 38.467 38.460 0.144 0.000 0.987 226 Y HN 0.081 nan 8.280 nan 0.000 0.509 227 I N 0.542 121.010 120.570 -0.170 0.000 2.179 227 I HA -0.295 3.876 4.170 0.001 0.000 0.242 227 I C 2.391 178.302 176.117 -0.342 0.000 1.088 227 I CA 1.617 62.683 61.300 -0.390 0.000 1.357 227 I CB -1.608 36.266 38.000 -0.209 0.000 1.051 227 I HN 0.332 nan 8.210 nan 0.000 0.409 228 Q N 1.222 120.948 119.800 -0.124 0.000 2.152 228 Q HA -0.201 4.140 4.340 0.001 0.000 0.206 228 Q C 2.341 178.329 176.000 -0.020 0.000 0.985 228 Q CA 1.765 57.578 55.803 0.016 0.000 0.863 228 Q CB -0.149 28.611 28.738 0.036 0.000 0.904 228 Q HN 0.360 nan 8.270 nan 0.000 0.422 229 R N -0.476 119.921 120.500 -0.171 0.000 2.096 229 R HA -0.091 4.250 4.340 0.001 0.000 0.235 229 R C 2.053 178.137 176.300 -0.359 0.000 1.127 229 R CA 1.331 57.293 56.100 -0.229 0.000 0.968 229 R CB -0.062 30.061 30.300 -0.296 0.000 0.861 229 R HN 0.108 nan 8.270 nan 0.000 0.440 230 K N 0.855 120.906 120.400 -0.582 0.000 2.148 230 K HA -0.096 4.225 4.320 0.001 0.000 0.204 230 K C 1.763 178.169 176.600 -0.322 0.000 1.050 230 K CA 1.371 57.264 56.287 -0.656 0.000 0.942 230 K CB 0.035 31.956 32.500 -0.965 0.000 0.724 230 K HN 0.232 nan 8.250 nan 0.000 0.446 231 K N -0.695 119.528 120.400 -0.294 0.000 2.211 231 K HA 0.088 4.409 4.320 0.001 0.000 0.201 231 K C 0.195 176.439 176.600 -0.594 0.000 1.052 231 K CA 0.502 56.567 56.287 -0.371 0.000 0.973 231 K CB 0.251 32.526 32.500 -0.376 0.000 0.766 231 K HN -0.041 nan 8.250 nan 0.000 0.466 232 F N 1.659 121.558 119.950 -0.084 0.000 2.550 232 F HA 0.296 4.824 4.527 0.001 0.000 0.348 232 F C -2.564 173.195 175.800 -0.068 0.000 1.219 232 F CA -2.724 55.243 58.000 -0.055 0.000 1.203 232 F CB 0.995 39.967 39.000 -0.047 0.000 1.436 232 F HN -0.291 nan 8.300 nan 0.000 0.541 233 P HA 0.097 nan 4.420 nan 0.000 0.266 233 P C -1.956 175.365 177.300 0.036 0.000 1.215 233 P CA -0.923 62.181 63.100 0.007 0.000 0.763 233 P CB 0.616 32.322 31.700 0.010 0.000 0.806 234 P HA -0.189 nan 4.420 nan 0.000 0.217 234 P C 0.750 178.063 177.300 0.022 0.000 1.148 234 P CA 1.500 64.612 63.100 0.021 0.000 0.828 234 P CB -0.105 31.600 31.700 0.007 0.000 0.783 235 D N -2.408 118.005 120.400 0.022 0.000 2.319 235 D HA -0.012 4.629 4.640 0.001 0.000 0.230 235 D C 0.238 176.554 176.300 0.028 0.000 1.094 235 D CA -0.362 53.652 54.000 0.024 0.000 0.856 235 D CB -1.493 39.323 40.800 0.027 0.000 0.915 235 D HN -0.012 nan 8.370 nan 0.000 0.517 236 N N -0.147 118.571 118.700 0.031 0.000 2.693 236 N HA -0.237 4.504 4.740 0.001 0.000 0.249 236 N C -0.529 175.000 175.510 0.032 0.000 1.119 236 N CA 0.907 53.977 53.050 0.033 0.000 0.717 236 N CB -1.116 37.388 38.487 0.029 0.000 1.071 236 N HN 0.501 nan 8.380 nan 0.000 0.555 237 S N -1.325 114.398 115.700 0.038 0.000 2.617 237 S HA 0.623 5.094 4.470 0.001 0.000 0.259 237 S C 0.680 175.309 174.600 0.048 0.000 1.301 237 S CA -0.376 57.852 58.200 0.047 0.000 0.984 237 S CB 1.353 64.594 63.200 0.069 0.000 0.954 237 S HN 0.486 nan 8.310 nan 0.000 0.572 238 A N 1.613 124.465 122.820 0.053 0.000 2.440 238 A HA 0.559 4.880 4.320 0.001 0.000 0.251 238 A C -2.253 175.383 177.584 0.087 0.000 1.089 238 A CA -1.424 50.640 52.037 0.045 0.000 0.779 238 A CB -1.017 17.998 19.000 0.024 0.000 1.022 238 A HN 0.699 nan 8.150 nan 0.000 0.492 239 P HA 0.100 nan 4.420 nan 0.000 0.267 239 P C -0.661 176.762 177.300 0.206 0.000 1.200 239 P CA 0.258 63.401 63.100 0.072 0.000 0.772 239 P CB 0.135 31.809 31.700 -0.043 0.000 0.855 240 Y N 0.590 120.905 120.300 0.025 0.000 2.379 240 Y HA 0.385 4.935 4.550 0.001 0.000 0.337 240 Y C 1.644 177.598 175.900 0.090 0.000 1.238 240 Y CA -0.040 58.118 58.100 0.096 0.000 1.405 240 Y CB -0.119 38.482 38.460 0.235 0.000 1.310 240 Y HN 0.383 nan 8.280 nan 0.000 0.569 241 G N 0.395 109.257 108.800 0.104 0.000 2.507 241 G HA2 0.533 4.494 3.960 0.001 0.000 0.271 241 G HA3 0.533 4.494 3.960 0.001 0.000 0.271 241 G C -1.130 173.657 174.900 -0.189 0.000 1.189 241 G CA -0.345 44.738 45.100 -0.028 0.000 0.859 241 G HN 0.794 nan 8.290 nan 0.000 0.542 242 A N 1.672 124.306 122.820 -0.310 0.000 2.330 242 A HA 0.881 5.202 4.320 0.001 0.000 0.327 242 A C -0.076 177.351 177.584 -0.261 0.000 1.155 242 A CA -0.749 50.937 52.037 -0.585 0.000 0.803 242 A CB 1.199 19.830 19.000 -0.615 0.000 1.208 242 A HN 0.542 nan 8.150 nan 0.000 0.477 243 R N 0.688 121.075 120.500 -0.189 0.000 2.604 243 R HA 0.432 4.772 4.340 0.001 0.000 0.281 243 R C -2.287 174.079 176.300 0.110 0.000 1.020 243 R CA -0.464 55.615 56.100 -0.034 0.000 0.899 243 R CB 1.616 31.897 30.300 -0.031 0.000 1.205 243 R HN 0.784 nan 8.270 nan 0.000 0.450 244 Y N 1.936 122.227 120.300 -0.016 0.000 2.301 244 Y HA 0.140 4.691 4.550 0.002 0.000 0.334 244 Y C 0.399 176.331 175.900 0.054 0.000 1.158 244 Y CA -0.418 57.707 58.100 0.042 0.000 1.266 244 Y CB 0.875 39.348 38.460 0.022 0.000 1.153 244 Y HN 0.337 nan 8.280 nan 0.000 0.453 245 V N 3.375 123.149 119.914 -0.234 0.000 2.515 245 V HA -0.024 4.096 4.120 0.001 0.000 0.250 245 V C 1.769 177.683 176.094 -0.300 0.000 1.058 245 V CA 2.142 64.330 62.300 -0.186 0.000 1.064 245 V CB -0.871 30.877 31.823 -0.124 0.000 0.675 245 V HN 1.257 nan 8.190 nan 0.000 0.461 246 G N 0.320 108.681 108.800 -0.731 0.000 2.136 246 G HA2 -0.237 3.724 3.960 0.001 0.000 0.242 246 G HA3 -0.237 3.724 3.960 0.001 0.000 0.242 246 G C 0.284 175.077 174.900 -0.178 0.000 0.989 246 G CA 0.407 45.180 45.100 -0.546 0.000 0.682 246 G HN 0.840 nan 8.290 nan 0.000 0.522 247 S N -0.589 115.008 115.700 -0.173 0.000 2.733 247 S HA 0.619 5.090 4.470 0.001 0.000 0.294 247 S C 1.253 175.796 174.600 -0.095 0.000 1.149 247 S CA 0.403 58.565 58.200 -0.063 0.000 1.034 247 S CB 1.138 64.311 63.200 -0.044 0.000 1.015 247 S HN 0.459 nan 8.310 nan 0.000 0.486 248 M N 4.742 124.306 119.600 -0.060 0.000 2.065 248 M HA -0.083 4.397 4.480 0.001 0.000 0.259 248 M C 1.333 177.428 176.300 -0.342 0.000 1.069 248 M CA 2.250 57.440 55.300 -0.183 0.000 1.110 248 M CB -0.429 32.111 32.600 -0.100 0.000 1.328 248 M HN 0.681 nan 8.290 nan 0.000 0.405 249 V N 0.959 120.701 119.914 -0.287 0.000 2.324 249 V HA -0.305 3.816 4.120 0.001 0.000 0.250 249 V C 2.668 178.540 176.094 -0.371 0.000 1.060 249 V CA 2.044 64.079 62.300 -0.441 0.000 1.042 249 V CB -1.639 29.978 31.823 -0.345 0.000 0.650 249 V HN 0.671 nan 8.190 nan 0.000 0.450 250 A N -0.341 122.355 122.820 -0.206 0.000 1.873 250 A HA -0.225 4.095 4.320 0.001 0.000 0.215 250 A C 2.074 179.603 177.584 -0.092 0.000 1.186 250 A CA 1.866 53.843 52.037 -0.101 0.000 0.616 250 A CB -0.582 18.381 19.000 -0.062 0.000 0.823 250 A HN 0.538 nan 8.150 nan 0.000 0.442 251 D N -0.273 120.030 120.400 -0.161 0.000 2.117 251 D HA -0.099 4.542 4.640 0.001 0.000 0.197 251 D C 2.110 178.282 176.300 -0.213 0.000 0.987 251 D CA 1.526 55.449 54.000 -0.128 0.000 0.829 251 D CB -0.282 40.487 40.800 -0.053 0.000 0.961 251 D HN 0.215 nan 8.370 nan 0.000 0.460 252 V N 0.570 120.230 119.914 -0.423 0.000 2.379 252 V HA -0.221 3.900 4.120 0.001 0.000 0.245 252 V C 2.329 178.326 176.094 -0.162 0.000 1.044 252 V CA 1.584 63.660 62.300 -0.374 0.000 1.036 252 V CB -0.526 31.000 31.823 -0.495 0.000 0.664 252 V HN 0.213 nan 8.190 nan 0.000 0.453 253 H N 0.543 119.456 119.070 -0.262 0.000 2.353 253 H HA -0.145 4.412 4.556 0.002 0.000 0.300 253 H C 2.454 177.778 175.328 -0.007 0.000 1.090 253 H CA 2.104 58.113 56.048 -0.065 0.000 1.327 253 H CB -0.105 29.641 29.762 -0.026 0.000 1.383 253 H HN 0.172 nan 8.280 nan 0.000 0.508 254 R N -0.327 120.154 120.500 -0.032 0.000 2.096 254 R HA -0.117 4.223 4.340 0.001 0.000 0.235 254 R C 1.717 178.039 176.300 0.037 0.000 1.127 254 R CA 1.843 57.959 56.100 0.026 0.000 0.968 254 R CB -0.362 30.014 30.300 0.126 0.000 0.861 254 R HN 0.402 nan 8.270 nan 0.000 0.440 255 T N 1.949 116.514 114.554 0.018 0.000 2.746 255 T HA -0.163 4.188 4.350 0.001 0.000 0.267 255 T C 1.719 176.416 174.700 -0.004 0.000 1.039 255 T CA 1.276 63.403 62.100 0.045 0.000 1.142 255 T CB -0.252 68.654 68.868 0.064 0.000 0.866 255 T HN 0.177 nan 8.240 nan 0.000 0.444 256 L N 1.171 122.357 121.223 -0.061 0.000 2.046 256 L HA -0.005 4.336 4.340 0.001 0.000 0.208 256 L C 2.346 179.115 176.870 -0.168 0.000 1.077 256 L CA 1.513 56.301 54.840 -0.087 0.000 0.747 256 L CB -0.583 41.449 42.059 -0.045 0.000 0.896 256 L HN 0.070 nan 8.230 nan 0.000 0.432 257 V N -1.549 118.187 119.914 -0.298 0.000 2.407 257 V HA -0.209 3.912 4.120 0.001 0.000 0.245 257 V C 1.834 177.690 176.094 -0.396 0.000 1.041 257 V CA 1.547 63.593 62.300 -0.424 0.000 1.040 257 V CB -0.526 30.915 31.823 -0.637 0.000 0.671 257 V HN 0.447 nan 8.190 nan 0.000 0.455 258 Y N -0.041 120.196 120.300 -0.105 0.000 2.462 258 Y HA 0.526 5.077 4.550 0.001 0.000 0.253 258 Y C 1.397 177.263 175.900 -0.057 0.000 1.095 258 Y CA 0.309 58.365 58.100 -0.073 0.000 1.283 258 Y CB 0.279 38.700 38.460 -0.066 0.000 1.138 258 Y HN 0.324 nan 8.280 nan 0.000 0.522 259 G N -0.286 108.562 108.800 0.080 0.000 2.796 259 G HA2 0.312 4.273 3.960 0.001 0.000 0.571 259 G HA3 0.312 4.273 3.960 0.001 0.000 0.571 259 G C 0.215 175.167 174.900 0.087 0.000 1.370 259 G CA -0.423 44.716 45.100 0.065 0.000 0.856 259 G HN 1.153 nan 8.290 nan 0.000 0.538 260 G N -1.208 107.653 108.800 0.102 0.000 2.451 260 G HA2 0.387 4.348 3.960 0.001 0.000 0.208 260 G HA3 0.387 4.348 3.960 0.001 0.000 0.208 260 G C -0.357 174.669 174.900 0.211 0.000 1.248 260 G CA 0.227 45.428 45.100 0.169 0.000 0.989 260 G HN 2.319 nan 8.290 nan 0.000 0.559 261 I N -0.561 120.168 120.570 0.265 0.000 2.692 261 I HA 0.727 4.898 4.170 0.001 0.000 0.293 261 I C -1.497 174.781 176.117 0.268 0.000 1.200 261 I CA -1.196 60.250 61.300 0.243 0.000 1.036 261 I CB 1.784 39.935 38.000 0.251 0.000 1.258 261 I HN 0.840 nan 8.210 nan 0.000 0.421 262 F N 8.027 128.012 119.950 0.058 0.000 2.495 262 F HA 0.772 5.300 4.527 0.001 0.000 0.327 262 F C -1.904 173.887 175.800 -0.014 0.000 1.103 262 F CA -0.563 57.473 58.000 0.059 0.000 0.949 262 F CB 1.451 40.491 39.000 0.067 0.000 1.142 262 F HN 0.209 nan 8.300 nan 0.000 0.457 263 L N 6.889 127.632 121.223 -0.800 0.000 2.410 263 L HA 0.376 4.717 4.340 0.001 0.000 0.270 263 L C -1.628 174.765 176.870 -0.795 0.000 0.983 263 L CA -0.675 53.758 54.840 -0.680 0.000 0.822 263 L CB 1.813 43.551 42.059 -0.534 0.000 1.285 263 L HN 0.571 nan 8.230 nan 0.000 0.409 264 Y N 4.734 124.713 120.300 -0.535 0.000 2.662 264 Y HA 0.469 5.020 4.550 0.001 0.000 0.358 264 Y C -2.507 173.276 175.900 -0.195 0.000 1.041 264 Y CA -2.728 55.196 58.100 -0.294 0.000 1.184 264 Y CB 0.791 39.191 38.460 -0.101 0.000 1.114 264 Y HN 0.382 nan 8.280 nan 0.000 0.650 265 P HA 0.278 nan 4.420 nan 0.000 0.275 265 P C -0.315 177.034 177.300 0.082 0.000 1.266 265 P CA -0.315 62.776 63.100 -0.016 0.000 0.793 265 P CB 1.013 32.625 31.700 -0.147 0.000 1.074 266 A N 1.498 124.348 122.820 0.051 0.000 2.466 266 A HA 0.365 4.686 4.320 0.001 0.000 0.238 266 A C 0.443 178.047 177.584 0.034 0.000 1.074 266 A CA 0.232 52.292 52.037 0.038 0.000 0.774 266 A CB -0.954 18.069 19.000 0.038 0.000 1.015 266 A HN 0.822 nan 8.150 nan 0.000 0.498 267 N N -0.709 117.980 118.700 -0.018 0.000 2.853 267 N HA 0.308 5.049 4.740 0.001 0.000 0.258 267 N C 0.041 175.540 175.510 -0.018 0.000 1.444 267 N CA -0.775 52.252 53.050 -0.039 0.000 0.837 267 N CB 0.823 39.167 38.487 -0.238 0.000 1.489 267 N HN 0.391 nan 8.380 nan 0.000 0.529 268 K N -0.003 120.408 120.400 0.018 0.000 2.089 268 K HA -0.180 4.141 4.320 0.001 0.000 0.210 268 K C 1.021 177.642 176.600 0.034 0.000 1.048 268 K CA 1.610 57.919 56.287 0.036 0.000 0.926 268 K CB -0.187 32.345 32.500 0.053 0.000 0.714 268 K HN 0.477 nan 8.250 nan 0.000 0.448 269 K N 0.016 120.442 120.400 0.043 0.000 2.217 269 K HA 0.022 4.342 4.320 0.001 0.000 0.202 269 K C 0.132 176.742 176.600 0.017 0.000 1.051 269 K CA 0.622 56.940 56.287 0.052 0.000 0.952 269 K CB 0.404 32.975 32.500 0.120 0.000 0.736 269 K HN -0.111 nan 8.250 nan 0.000 0.453 270 S N 0.911 116.600 115.700 -0.019 0.000 2.216 270 S HA 0.212 4.682 4.470 0.001 0.000 0.156 270 S C -2.401 172.187 174.600 -0.019 0.000 1.665 270 S CA -0.987 57.197 58.200 -0.028 0.000 1.262 270 S CB 1.391 64.557 63.200 -0.057 0.000 1.207 270 S HN 0.002 nan 8.310 nan 0.000 0.427 271 P HA 0.006 nan 4.420 nan 0.000 0.222 271 P C 0.340 177.644 177.300 0.007 0.000 1.147 271 P CA 1.052 64.156 63.100 0.007 0.000 0.790 271 P CB -0.003 31.704 31.700 0.011 0.000 0.780 272 N N -0.961 117.736 118.700 -0.005 0.000 2.238 272 N HA 0.344 5.085 4.740 0.001 0.000 0.222 272 N C 0.340 175.836 175.510 -0.024 0.000 1.133 272 N CA 0.157 53.202 53.050 -0.007 0.000 0.854 272 N CB 0.420 38.902 38.487 -0.010 0.000 1.041 272 N HN 0.052 nan 8.380 nan 0.000 0.510 273 G N 1.036 109.817 108.800 -0.031 0.000 2.712 273 G HA2 -0.259 3.702 3.960 0.001 0.000 0.683 273 G HA3 -0.259 3.702 3.960 0.001 0.000 0.683 273 G C 0.108 174.925 174.900 -0.138 0.000 1.320 273 G CA -0.121 44.941 45.100 -0.064 0.000 0.847 273 G HN 0.251 nan 8.290 nan 0.000 0.553 274 K N -0.800 119.419 120.400 -0.302 0.000 2.306 274 K HA 0.401 4.722 4.320 0.001 0.000 0.200 274 K C 1.315 177.722 176.600 -0.322 0.000 1.083 274 K CA 0.418 56.471 56.287 -0.389 0.000 0.959 274 K CB -0.136 31.907 32.500 -0.762 0.000 0.994 274 K HN 0.588 nan 8.250 nan 0.000 0.492 275 L N 3.252 124.261 121.223 -0.356 0.000 2.439 275 L HA 0.234 4.575 4.340 0.001 0.000 0.269 275 L C 0.268 177.040 176.870 -0.164 0.000 1.179 275 L CA -0.771 53.947 54.840 -0.203 0.000 0.828 275 L CB 0.526 42.516 42.059 -0.115 0.000 1.106 275 L HN 0.145 nan 8.230 nan 0.000 0.467 276 R N 2.098 122.482 120.500 -0.194 0.000 2.340 276 R HA 0.093 4.433 4.340 0.001 0.000 0.300 276 R C 0.768 176.862 176.300 -0.344 0.000 1.069 276 R CA -0.482 55.417 56.100 -0.334 0.000 0.984 276 R CB 0.797 30.695 30.300 -0.671 0.000 1.003 276 R HN 0.527 nan 8.270 nan 0.000 0.459 277 L N 4.012 125.076 121.223 -0.265 0.000 2.027 277 L HA -0.117 4.223 4.340 0.001 0.000 0.206 277 L C 1.896 178.666 176.870 -0.167 0.000 1.074 277 L CA 1.760 56.502 54.840 -0.164 0.000 0.745 277 L CB -0.262 41.738 42.059 -0.097 0.000 0.898 277 L HN 0.595 nan 8.230 nan 0.000 0.433 278 L N -1.136 119.937 121.223 -0.250 0.000 2.027 278 L HA -0.171 4.169 4.340 0.001 0.000 0.206 278 L C 1.984 178.873 176.870 0.032 0.000 1.074 278 L CA 1.721 56.521 54.840 -0.066 0.000 0.745 278 L CB -0.785 41.287 42.059 0.020 0.000 0.898 278 L HN 0.521 nan 8.230 nan 0.000 0.433 279 Y N -2.966 117.373 120.300 0.065 0.000 2.588 279 Y HA 0.395 4.946 4.550 0.002 0.000 0.247 279 Y C 1.513 177.450 175.900 0.061 0.000 1.157 279 Y CA -0.622 57.523 58.100 0.076 0.000 1.215 279 Y CB -0.275 38.221 38.460 0.061 0.000 1.245 279 Y HN 0.040 nan 8.280 nan 0.000 0.534 280 E N -0.127 120.034 120.200 -0.064 0.000 2.538 280 E HA 0.059 4.410 4.350 0.001 0.000 0.188 280 E C 1.429 178.016 176.600 -0.020 0.000 1.014 280 E CA 0.813 57.207 56.400 -0.010 0.000 1.140 280 E CB -0.280 29.399 29.700 -0.036 0.000 1.262 280 E HN 0.330 nan 8.360 nan 0.000 0.488 281 C N 1.472 120.744 119.300 -0.047 0.000 2.446 281 C HA -0.019 4.442 4.460 0.001 0.000 0.277 281 C C 2.423 177.424 174.990 0.019 0.000 1.275 281 C CA 0.740 59.754 59.018 -0.007 0.000 1.727 281 C CB -1.247 26.485 27.740 -0.014 0.000 2.010 281 C HN 0.454 nan 8.230 nan 0.000 0.486 282 N N 1.157 119.870 118.700 0.022 0.000 2.058 282 N HA -0.118 4.623 4.740 0.001 0.000 0.191 282 N C -1.008 174.543 175.510 0.067 0.000 1.037 282 N CA 1.438 54.524 53.050 0.060 0.000 0.848 282 N CB -0.758 37.785 38.487 0.093 0.000 1.021 282 N HN 0.384 nan 8.380 nan 0.000 0.422 283 P HA -0.156 nan 4.420 nan 0.000 0.215 283 P C 1.173 178.517 177.300 0.073 0.000 1.157 283 P CA 1.308 64.419 63.100 0.018 0.000 0.874 283 P CB 0.072 31.755 31.700 -0.028 0.000 0.790 284 M N -1.160 118.470 119.600 0.050 0.000 2.175 284 M HA -0.041 4.439 4.480 0.001 0.000 0.264 284 M C 2.126 178.460 176.300 0.058 0.000 1.063 284 M CA 1.683 57.011 55.300 0.045 0.000 1.119 284 M CB -2.028 30.553 32.600 -0.031 0.000 1.377 284 M HN -0.108 nan 8.290 nan 0.000 0.415 285 A N -1.023 121.838 122.820 0.068 0.000 1.930 285 A HA -0.210 4.111 4.320 0.001 0.000 0.217 285 A C 2.191 179.831 177.584 0.093 0.000 1.175 285 A CA 1.266 53.346 52.037 0.072 0.000 0.627 285 A CB -1.078 17.966 19.000 0.073 0.000 0.815 285 A HN 0.510 nan 8.150 nan 0.000 0.443 286 Y N 0.441 120.734 120.300 -0.012 0.000 2.163 286 Y HA -0.177 4.374 4.550 0.001 0.000 0.288 286 Y C 2.354 178.240 175.900 -0.025 0.000 1.136 286 Y CA 1.949 60.035 58.100 -0.023 0.000 1.147 286 Y CB -0.131 38.298 38.460 -0.051 0.000 0.987 286 Y HN 0.084 nan 8.280 nan 0.000 0.509 287 V N 0.244 120.167 119.914 0.014 0.000 2.287 287 V HA -0.387 3.734 4.120 0.001 0.000 0.248 287 V C 2.422 178.469 176.094 -0.079 0.000 1.053 287 V CA 2.024 64.289 62.300 -0.059 0.000 1.027 287 V CB -0.687 31.168 31.823 0.052 0.000 0.646 287 V HN 0.454 nan 8.190 nan 0.000 0.447 288 M N -0.435 119.151 119.600 -0.025 0.000 2.080 288 M HA -0.204 4.277 4.480 0.001 0.000 0.260 288 M C 2.225 178.492 176.300 -0.056 0.000 1.068 288 M CA 1.808 57.094 55.300 -0.022 0.000 1.109 288 M CB -1.193 31.411 32.600 0.007 0.000 1.342 288 M HN 0.457 nan 8.290 nan 0.000 0.405 289 E N -0.377 119.775 120.200 -0.080 0.000 2.077 289 E HA -0.175 4.176 4.350 0.001 0.000 0.193 289 E C 1.958 178.471 176.600 -0.144 0.000 0.989 289 E CA 0.799 57.143 56.400 -0.094 0.000 0.800 289 E CB 0.021 29.677 29.700 -0.073 0.000 0.746 289 E HN 0.319 nan 8.360 nan 0.000 0.452 290 K N 0.128 120.378 120.400 -0.250 0.000 2.280 290 K HA -0.061 4.260 4.320 0.001 0.000 0.202 290 K C 1.559 178.076 176.600 -0.138 0.000 1.047 290 K CA 0.764 56.908 56.287 -0.238 0.000 0.942 290 K CB 0.016 32.300 32.500 -0.360 0.000 0.739 290 K HN 0.046 nan 8.250 nan 0.000 0.457 291 A N 0.023 122.775 122.820 -0.112 0.000 2.307 291 A HA 0.341 4.662 4.320 0.001 0.000 0.218 291 A C 1.157 178.709 177.584 -0.054 0.000 1.228 291 A CA 0.678 52.669 52.037 -0.076 0.000 0.857 291 A CB -0.115 18.846 19.000 -0.066 0.000 0.897 291 A HN 0.315 nan 8.150 nan 0.000 0.495 292 G N -1.682 107.086 108.800 -0.052 0.000 2.137 292 G HA2 -0.022 3.938 3.960 0.001 0.000 0.237 292 G HA3 -0.022 3.938 3.960 0.001 0.000 0.237 292 G C 0.649 175.539 174.900 -0.016 0.000 1.002 292 G CA 0.408 45.489 45.100 -0.031 0.000 0.702 292 G HN 1.313 nan 8.290 nan 0.000 0.515 293 G N -1.340 107.449 108.800 -0.019 0.000 2.671 293 G HA2 0.820 4.780 3.960 0.001 0.000 0.275 293 G HA3 0.820 4.780 3.960 0.001 0.000 0.275 293 G C -0.276 174.625 174.900 0.002 0.000 1.368 293 G CA -0.871 44.229 45.100 -0.000 0.000 1.044 293 G HN 0.427 nan 8.290 nan 0.000 0.543 294 M N -0.562 119.047 119.600 0.015 0.000 2.501 294 M HA 0.600 5.081 4.480 0.001 0.000 0.293 294 M C -0.997 175.316 176.300 0.021 0.000 1.192 294 M CA -0.720 54.590 55.300 0.017 0.000 0.886 294 M CB 2.895 35.508 32.600 0.022 0.000 1.710 294 M HN 0.657 nan 8.290 nan 0.000 0.457 295 A N 1.468 124.299 122.820 0.019 0.000 2.402 295 A HA 0.780 5.101 4.320 0.001 0.000 0.291 295 A C -0.950 176.640 177.584 0.010 0.000 1.051 295 A CA -0.580 51.471 52.037 0.022 0.000 0.716 295 A CB 1.758 20.779 19.000 0.035 0.000 1.223 295 A HN 0.710 nan 8.150 nan 0.000 0.425 296 T N 0.109 114.659 114.554 -0.007 0.000 2.906 296 T HA 0.551 4.902 4.350 0.001 0.000 0.295 296 T C 1.208 175.886 174.700 -0.036 0.000 1.061 296 T CA 0.464 62.550 62.100 -0.025 0.000 1.000 296 T CB 1.481 70.329 68.868 -0.033 0.000 1.103 296 T HN 1.189 nan 8.240 nan 0.000 0.486 297 T N -0.064 114.464 114.554 -0.043 0.000 3.081 297 T HA 0.400 4.750 4.350 0.001 0.000 0.255 297 T C 1.600 176.262 174.700 -0.064 0.000 1.113 297 T CA 1.199 63.276 62.100 -0.038 0.000 1.082 297 T CB -0.171 68.684 68.868 -0.021 0.000 0.939 297 T HN 1.417 nan 8.240 nan 0.000 0.506 298 G N 1.689 110.390 108.800 -0.164 0.000 2.475 298 G HA2 -0.263 3.698 3.960 0.001 0.000 0.209 298 G HA3 -0.263 3.698 3.960 0.001 0.000 0.209 298 G C 1.048 175.470 174.900 -0.797 0.000 1.127 298 G CA 0.246 45.018 45.100 -0.546 0.000 0.681 298 G HN 0.494 nan 8.290 nan 0.000 0.517 299 K N 1.216 121.443 120.400 -0.289 0.000 2.137 299 K HA 0.250 4.571 4.320 0.001 0.000 0.202 299 K C 0.963 177.516 176.600 -0.078 0.000 1.052 299 K CA 1.421 57.648 56.287 -0.100 0.000 0.961 299 K CB 0.120 32.639 32.500 0.032 0.000 0.741 299 K HN 0.768 nan 8.250 nan 0.000 0.452 300 E N -0.579 119.578 120.200 -0.071 0.000 2.437 300 E HA 0.500 4.851 4.350 0.001 0.000 0.280 300 E C -1.567 175.016 176.600 -0.029 0.000 1.044 300 E CA -1.093 55.286 56.400 -0.036 0.000 0.826 300 E CB 1.048 30.743 29.700 -0.009 0.000 1.358 300 E HN -0.035 nan 8.360 nan 0.000 0.459 301 A N 1.037 123.851 122.820 -0.010 0.000 2.540 301 A HA 0.182 4.502 4.320 0.001 0.000 0.239 301 A C 1.155 178.747 177.584 0.012 0.000 1.061 301 A CA -0.173 51.866 52.037 0.003 0.000 0.758 301 A CB 0.342 19.352 19.000 0.016 0.000 0.991 301 A HN 0.500 nan 8.150 nan 0.000 0.502 302 V N 3.116 123.040 119.914 0.017 0.000 2.392 302 V HA -0.258 3.863 4.120 0.001 0.000 0.249 302 V C 2.292 178.411 176.094 0.041 0.000 1.059 302 V CA 2.258 64.573 62.300 0.024 0.000 1.051 302 V CB -0.848 30.992 31.823 0.029 0.000 0.658 302 V HN 0.811 nan 8.190 nan 0.000 0.455 303 L N -0.288 120.970 121.223 0.058 0.000 2.456 303 L HA -0.114 4.227 4.340 0.001 0.000 0.224 303 L C 1.830 178.741 176.870 0.069 0.000 1.148 303 L CA 0.964 55.853 54.840 0.083 0.000 0.825 303 L CB -0.511 41.614 42.059 0.110 0.000 0.937 303 L HN 0.362 nan 8.230 nan 0.000 0.450 304 D N -0.657 119.771 120.400 0.046 0.000 2.354 304 D HA 0.045 4.685 4.640 0.001 0.000 0.209 304 D C 0.772 177.087 176.300 0.025 0.000 1.015 304 D CA 0.275 54.296 54.000 0.036 0.000 0.867 304 D CB 0.403 41.219 40.800 0.027 0.000 0.933 304 D HN 0.009 nan 8.370 nan 0.000 0.520 305 V N 2.125 122.052 119.914 0.021 0.000 2.599 305 V HA -0.056 4.065 4.120 0.001 0.000 0.300 305 V C 0.696 176.795 176.094 0.007 0.000 1.034 305 V CA 0.144 62.451 62.300 0.011 0.000 1.115 305 V CB 0.533 32.359 31.823 0.005 0.000 0.934 305 V HN -0.038 nan 8.190 nan 0.000 0.485 306 I N 8.301 128.871 120.570 -0.001 0.000 2.306 306 I HA 0.305 4.475 4.170 0.001 0.000 0.288 306 I C -1.802 174.303 176.117 -0.021 0.000 1.036 306 I CA -1.630 59.662 61.300 -0.012 0.000 1.221 306 I CB 1.142 39.136 38.000 -0.010 0.000 1.385 306 I HN 0.502 nan 8.210 nan 0.000 0.472 307 P HA 0.093 nan 4.420 nan 0.000 0.269 307 P C 0.526 177.803 177.300 -0.039 0.000 1.209 307 P CA -0.127 62.949 63.100 -0.039 0.000 0.776 307 P CB 0.822 32.488 31.700 -0.056 0.000 0.876 308 T N -2.481 112.055 114.554 -0.031 0.000 2.955 308 T HA 0.216 4.567 4.350 0.001 0.000 0.251 308 T C -0.156 174.529 174.700 -0.025 0.000 1.002 308 T CA -0.018 62.067 62.100 -0.025 0.000 0.970 308 T CB -0.132 68.727 68.868 -0.014 0.000 1.091 308 T HN 0.321 nan 8.240 nan 0.000 0.495 309 D N 0.648 121.031 120.400 -0.029 0.000 2.879 309 D HA 0.439 5.080 4.640 0.001 0.000 0.236 309 D C 1.147 177.411 176.300 -0.060 0.000 1.171 309 D CA -0.742 53.241 54.000 -0.028 0.000 0.868 309 D CB 2.135 42.934 40.800 -0.001 0.000 1.598 309 D HN 0.246 nan 8.370 nan 0.000 0.497 310 I N -1.117 119.384 120.570 -0.115 0.000 2.361 310 I HA -0.146 4.025 4.170 0.001 0.000 0.251 310 I C 0.827 176.814 176.117 -0.216 0.000 1.133 310 I CA 1.207 62.386 61.300 -0.201 0.000 1.413 310 I CB -0.095 37.734 38.000 -0.284 0.000 1.073 310 I HN 0.364 nan 8.210 nan 0.000 0.424 311 H N 2.403 121.502 119.070 0.049 0.000 2.519 311 H HA 0.216 4.772 4.556 0.001 0.000 0.289 311 H C 0.374 175.677 175.328 -0.041 0.000 1.040 311 H CA -0.200 55.873 56.048 0.042 0.000 1.165 311 H CB -0.317 29.482 29.762 0.062 0.000 1.462 311 H HN 0.647 nan 8.280 nan 0.000 0.555 312 Q N 1.043 120.851 119.800 0.013 0.000 2.421 312 Q HA 0.240 4.581 4.340 0.001 0.000 0.255 312 Q C -0.418 175.546 176.000 -0.060 0.000 1.013 312 Q CA -0.244 55.550 55.803 -0.015 0.000 0.895 312 Q CB 1.312 30.036 28.738 -0.023 0.000 1.271 312 Q HN 0.177 nan 8.270 nan 0.000 0.460 313 R N 0.547 121.015 120.500 -0.052 0.000 2.643 313 R HA 0.797 5.138 4.340 0.001 0.000 0.272 313 R C -1.069 175.192 176.300 -0.064 0.000 0.995 313 R CA -0.482 55.571 56.100 -0.077 0.000 1.032 313 R CB 1.850 32.104 30.300 -0.076 0.000 1.126 313 R HN 0.780 nan 8.270 nan 0.000 0.505 314 A N 2.149 124.927 122.820 -0.071 0.000 2.486 314 A HA 0.601 4.922 4.320 0.001 0.000 0.300 314 A C -2.630 174.929 177.584 -0.041 0.000 1.048 314 A CA -1.830 50.180 52.037 -0.044 0.000 0.696 314 A CB 1.571 20.550 19.000 -0.036 0.000 1.278 314 A HN 0.460 nan 8.150 nan 0.000 0.405 315 P HA 0.428 nan 4.420 nan 0.000 0.274 315 P C -0.745 176.554 177.300 -0.001 0.000 1.231 315 P CA -0.161 62.938 63.100 -0.002 0.000 0.790 315 P CB 1.581 33.289 31.700 0.013 0.000 0.951 316 V N 3.497 123.415 119.914 0.007 0.000 2.851 316 V HA 0.501 4.622 4.120 0.001 0.000 0.307 316 V C -1.213 174.850 176.094 -0.052 0.000 1.129 316 V CA -0.719 61.592 62.300 0.018 0.000 0.932 316 V CB 1.926 33.813 31.823 0.106 0.000 1.024 316 V HN 0.280 nan 8.190 nan 0.000 0.426 317 I N 7.391 127.904 120.570 -0.095 0.000 2.512 317 I HA 0.703 4.873 4.170 0.001 0.000 0.287 317 I C -0.786 175.297 176.117 -0.057 0.000 1.069 317 I CA -0.262 60.913 61.300 -0.208 0.000 1.056 317 I CB 1.764 39.434 38.000 -0.551 0.000 1.229 317 I HN 0.602 nan 8.210 nan 0.000 0.429 318 L N 3.947 125.197 121.223 0.044 0.000 2.409 318 L HA 1.180 5.520 4.340 0.001 0.000 0.255 318 L C 0.015 176.945 176.870 0.099 0.000 1.027 318 L CA -0.321 54.566 54.840 0.077 0.000 0.834 318 L CB 1.658 43.780 42.059 0.106 0.000 1.426 318 L HN 0.807 nan 8.230 nan 0.000 0.411 319 G N -0.666 108.180 108.800 0.075 0.000 2.260 319 G HA2 0.160 4.121 3.960 0.001 0.000 0.250 319 G HA3 0.160 4.121 3.960 0.001 0.000 0.250 319 G C -1.128 173.812 174.900 0.068 0.000 1.340 319 G CA -0.391 44.760 45.100 0.084 0.000 1.056 319 G HN 0.828 nan 8.290 nan 0.000 0.471 320 S N 3.124 118.875 115.700 0.084 0.000 2.552 320 S HA 0.318 4.789 4.470 0.001 0.000 0.289 320 S C -0.664 173.983 174.600 0.078 0.000 1.304 320 S CA 0.162 58.407 58.200 0.076 0.000 1.063 320 S CB 1.558 64.815 63.200 0.095 0.000 0.848 320 S HN 0.522 nan 8.310 nan 0.000 0.499 321 P HA -0.139 nan 4.420 nan 0.000 0.215 321 P C 0.551 177.894 177.300 0.072 0.000 1.153 321 P CA 1.226 64.358 63.100 0.053 0.000 0.853 321 P CB 0.092 31.814 31.700 0.037 0.000 0.788 322 D N -0.372 120.079 120.400 0.085 0.000 2.178 322 D HA -0.118 4.523 4.640 0.001 0.000 0.202 322 D C 1.705 178.093 176.300 0.147 0.000 0.974 322 D CA 0.925 54.987 54.000 0.103 0.000 0.841 322 D CB -0.645 40.217 40.800 0.103 0.000 0.953 322 D HN 0.185 nan 8.370 nan 0.000 0.478 323 D N -0.133 120.373 120.400 0.177 0.000 2.123 323 D HA -0.065 4.576 4.640 0.001 0.000 0.200 323 D C 2.203 178.603 176.300 0.167 0.000 0.976 323 D CA 0.469 54.616 54.000 0.245 0.000 0.831 323 D CB 0.080 41.056 40.800 0.294 0.000 0.974 323 D HN 0.091 nan 8.370 nan 0.000 0.469 324 V N 1.313 121.289 119.914 0.103 0.000 2.453 324 V HA -0.152 3.968 4.120 0.001 0.000 0.247 324 V C 2.659 178.808 176.094 0.091 0.000 1.048 324 V CA 0.823 63.162 62.300 0.065 0.000 1.049 324 V CB -0.353 31.495 31.823 0.041 0.000 0.672 324 V HN 0.158 nan 8.190 nan 0.000 0.457 325 L N -0.038 121.234 121.223 0.082 0.000 2.046 325 L HA -0.223 4.118 4.340 0.001 0.000 0.208 325 L C 2.618 179.533 176.870 0.075 0.000 1.077 325 L CA 2.051 56.930 54.840 0.066 0.000 0.747 325 L CB -0.503 41.591 42.059 0.059 0.000 0.896 325 L HN 0.431 nan 8.230 nan 0.000 0.432 326 E N 0.042 120.318 120.200 0.127 0.000 2.077 326 E HA -0.280 4.070 4.350 0.001 0.000 0.193 326 E C 2.150 178.854 176.600 0.173 0.000 0.989 326 E CA 1.314 57.820 56.400 0.176 0.000 0.800 326 E CB -0.118 29.749 29.700 0.278 0.000 0.746 326 E HN 0.394 nan 8.360 nan 0.000 0.452 327 F N 1.141 121.018 119.950 -0.121 0.000 2.171 327 F HA -0.132 4.396 4.527 0.002 0.000 0.300 327 F C 1.802 177.535 175.800 -0.111 0.000 1.090 327 F CA 1.205 58.970 58.000 -0.391 0.000 1.293 327 F CB -0.115 38.376 39.000 -0.847 0.000 1.013 327 F HN -0.002 nan 8.300 nan 0.000 0.486 328 L N 0.100 121.210 121.223 -0.188 0.000 2.201 328 L HA -0.166 4.174 4.340 0.001 0.000 0.212 328 L C 2.419 179.222 176.870 -0.111 0.000 1.105 328 L CA 1.123 55.838 54.840 -0.208 0.000 0.775 328 L CB -0.573 41.446 42.059 -0.066 0.000 0.913 328 L HN 0.088 nan 8.230 nan 0.000 0.440 329 K N -0.502 119.862 120.400 -0.059 0.000 2.155 329 K HA -0.093 4.228 4.320 0.001 0.000 0.203 329 K C 2.026 178.606 176.600 -0.033 0.000 1.052 329 K CA 0.929 57.203 56.287 -0.021 0.000 0.948 329 K CB 0.029 32.536 32.500 0.011 0.000 0.728 329 K HN 0.137 nan 8.250 nan 0.000 0.448 330 V N 0.490 120.366 119.914 -0.063 0.000 2.323 330 V HA -0.247 3.874 4.120 0.001 0.000 0.244 330 V C 2.021 178.098 176.094 -0.028 0.000 1.041 330 V CA 1.541 63.831 62.300 -0.016 0.000 1.025 330 V CB -0.559 31.293 31.823 0.048 0.000 0.656 330 V HN 0.268 nan 8.190 nan 0.000 0.451 331 Y N 1.358 121.400 120.300 -0.429 0.000 2.207 331 Y HA -0.283 4.268 4.550 0.001 0.000 0.287 331 Y C 2.503 178.314 175.900 -0.148 0.000 1.156 331 Y CA 2.286 60.163 58.100 -0.372 0.000 1.182 331 Y CB -0.109 37.977 38.460 -0.624 0.000 0.979 331 Y HN 0.261 nan 8.280 nan 0.000 0.521 332 E N 0.778 121.012 120.200 0.057 0.000 2.047 332 E HA -0.193 4.157 4.350 0.001 0.000 0.191 332 E C 2.252 178.802 176.600 -0.082 0.000 0.987 332 E CA 1.467 57.877 56.400 0.017 0.000 0.799 332 E CB -0.392 29.329 29.700 0.036 0.000 0.752 332 E HN 0.458 nan 8.360 nan 0.000 0.449 333 K N -0.408 119.935 120.400 -0.095 0.000 2.077 333 K HA -0.232 4.089 4.320 0.001 0.000 0.213 333 K C 1.178 177.600 176.600 -0.298 0.000 1.051 333 K CA 1.879 58.053 56.287 -0.189 0.000 0.929 333 K CB -0.296 32.077 32.500 -0.212 0.000 0.715 333 K HN 0.295 nan 8.250 nan 0.000 0.451 334 H N -0.822 118.144 119.070 -0.173 0.000 2.555 334 H HA 0.123 4.680 4.556 0.001 0.000 0.283 334 H C 0.889 176.066 175.328 -0.252 0.000 1.037 334 H CA 0.413 56.345 56.048 -0.194 0.000 1.169 334 H CB 0.615 30.259 29.762 -0.197 0.000 1.375 334 H HN 0.269 nan 8.280 nan 0.000 0.582 335 S N -1.422 114.170 115.700 -0.181 0.000 4.155 335 S HA -0.132 4.339 4.470 0.001 0.000 0.270 335 S C -0.113 174.333 174.600 -0.258 0.000 1.863 335 S CA 0.731 58.830 58.200 -0.169 0.000 4.245 335 S CB -1.423 61.706 63.200 -0.119 0.000 0.205 335 S HN 0.909 nan 8.310 nan 0.000 0.454 336 A N 0.000 122.580 122.820 -0.400 0.000 2.254 336 A HA 0.000 4.321 4.320 0.001 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 19.001 19.000 0.001 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486