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 2e1u_1_A DATA FIRST_RESID 6 DATA SEQUENCE ILTVLEQSQV SPPPDTLGDK SLQLTFFDFF WLRSPPINNL FFYELPITRS DATA SEQUENCE QFTETVVPNI KHSLSITLKH FYPFVGKLVV YPAPTKKPEI CYVEGDSVAV DATA SEQUENCE TFAECNLDLN ELTGNHPRNc DKFYDLVPIL GESTRLSDCI KIPLFSVQVT DATA SEQUENCE LFPNQGIAIG ITNHHCLGDA STRFCFLKAW TSIARSGNND ESFLANGTRP DATA SEQUENCE LYDRIIKYPM LDEAYLKRAK VESFNEDYVT QSLAGPSDKL RATFILTRAV DATA SEQUENCE INQLKDRVLA QLPTLEYVSS FTVACAYIWS CIAKSRNDKL QLFGFPIDRR DATA SEQUENCE ARMKPPIPTA YFGNCVGGCA AIAKTNLLIG KEGFITAAKL IGENLHKTLT DATA SEQUENCE DYKDGVLKDX XXXXNDLVSE GMPTTMTWVS GTPKLRFYDM DFGWGKPKKL DATA SEQUENCE ETVSIDHNGA ISINSCKESN EDLEIGVcIS ATQMEDFVHI FDDGL 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.051 176.117 -0.109 0.000 1.063 6 I CA 0.000 61.258 61.300 -0.069 0.000 1.566 6 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 7 L N 3.998 125.153 121.223 -0.113 0.000 3.875 7 L HA -0.174 4.166 4.340 0.000 0.000 0.525 7 L C -0.485 176.347 176.870 -0.063 0.000 1.053 7 L CA 1.398 56.187 54.840 -0.085 0.000 0.776 7 L CB -1.216 40.809 42.059 -0.057 0.000 1.082 7 L HN 0.469 nan 8.230 nan 0.000 0.732 8 T N 1.506 116.015 114.554 -0.076 0.000 2.770 8 T HA 0.512 4.862 4.350 0.000 0.000 0.283 8 T C 0.156 174.843 174.700 -0.021 0.000 0.988 8 T CA -0.622 61.451 62.100 -0.045 0.000 0.957 8 T CB 1.509 70.346 68.868 -0.051 0.000 0.930 8 T HN 0.051 nan 8.240 nan 0.000 0.443 9 V N 5.839 125.756 119.914 0.005 0.000 2.405 9 V HA 0.151 4.271 4.120 0.000 0.000 0.264 9 V C 1.266 177.397 176.094 0.061 0.000 1.048 9 V CA -0.002 62.321 62.300 0.038 0.000 0.966 9 V CB 0.192 32.037 31.823 0.037 0.000 1.015 9 V HN 0.854 nan 8.190 nan 0.000 0.477 10 L N 3.046 124.332 121.223 0.106 0.000 2.127 10 L HA 0.284 4.624 4.340 0.000 0.000 0.203 10 L C 1.011 177.961 176.870 0.133 0.000 1.080 10 L CA 0.967 55.880 54.840 0.122 0.000 0.768 10 L CB 0.159 42.326 42.059 0.180 0.000 0.924 10 L HN 0.658 nan 8.230 nan 0.000 0.444 11 E N -0.238 120.084 120.200 0.203 0.000 2.321 11 E HA 0.180 4.530 4.350 0.000 0.000 0.281 11 E C -1.281 175.456 176.600 0.229 0.000 0.910 11 E CA -0.546 55.972 56.400 0.197 0.000 0.770 11 E CB 1.451 31.259 29.700 0.181 0.000 1.225 11 E HN -0.056 nan 8.360 nan 0.000 0.417 12 Q N 2.380 122.268 119.800 0.147 0.000 2.431 12 Q HA 0.286 4.626 4.340 0.000 0.000 0.249 12 Q C -0.659 175.415 176.000 0.123 0.000 1.025 12 Q CA -0.325 55.547 55.803 0.116 0.000 0.835 12 Q CB 1.577 30.357 28.738 0.069 0.000 1.207 12 Q HN 0.598 nan 8.270 nan 0.000 0.490 13 S N 2.194 117.990 115.700 0.160 0.000 2.704 13 S HA 0.632 5.102 4.470 0.000 0.000 0.305 13 S C -0.273 174.391 174.600 0.107 0.000 1.107 13 S CA -0.796 57.497 58.200 0.156 0.000 0.993 13 S CB 2.178 65.533 63.200 0.259 0.000 1.110 13 S HN 0.343 nan 8.310 nan 0.000 0.534 14 Q N 0.824 120.682 119.800 0.097 0.000 2.321 14 Q HA 0.541 4.881 4.340 0.000 0.000 0.270 14 Q C -1.466 174.590 176.000 0.093 0.000 1.032 14 Q CA -0.613 55.239 55.803 0.082 0.000 0.784 14 Q CB 2.097 30.875 28.738 0.066 0.000 1.264 14 Q HN 0.606 nan 8.270 nan 0.000 0.448 15 V N 1.869 121.842 119.914 0.097 0.000 2.409 15 V HA 0.506 4.627 4.120 0.000 0.000 0.291 15 V C -0.146 176.008 176.094 0.099 0.000 1.020 15 V CA -0.341 62.019 62.300 0.100 0.000 0.848 15 V CB 1.846 33.734 31.823 0.110 0.000 0.990 15 V HN 0.695 nan 8.190 nan 0.000 0.430 16 S N 5.770 121.524 115.700 0.091 0.000 2.664 16 S HA 0.682 5.152 4.470 0.000 0.000 0.304 16 S C -2.636 172.006 174.600 0.069 0.000 1.099 16 S CA -1.238 57.025 58.200 0.104 0.000 1.003 16 S CB 2.060 65.329 63.200 0.115 0.000 1.092 16 S HN 0.543 nan 8.310 nan 0.000 0.525 17 P HA 0.240 nan 4.420 nan 0.000 0.270 17 P C -2.610 174.705 177.300 0.026 0.000 1.223 17 P CA -1.014 62.087 63.100 0.001 0.000 0.785 17 P CB -0.659 31.000 31.700 -0.068 0.000 0.923 18 P HA 0.096 nan 4.420 nan 0.000 0.267 18 P C -2.226 175.087 177.300 0.022 0.000 1.200 18 P CA -0.855 62.259 63.100 0.023 0.000 0.772 18 P CB -1.173 30.544 31.700 0.027 0.000 0.855 19 P HA -0.110 nan 4.420 nan 0.000 0.265 19 P C -0.232 177.078 177.300 0.016 0.000 1.187 19 P CA 0.809 63.922 63.100 0.022 0.000 0.766 19 P CB 0.083 31.791 31.700 0.014 0.000 0.820 20 D N 0.841 121.251 120.400 0.018 0.000 2.699 20 D HA -0.123 4.518 4.640 0.000 0.000 0.239 20 D C 0.796 177.097 176.300 0.002 0.000 1.136 20 D CA 1.623 55.630 54.000 0.010 0.000 0.668 20 D CB -1.557 39.247 40.800 0.006 0.000 1.060 20 D HN 0.611 nan 8.370 nan 0.000 0.429 21 T N -3.652 110.901 114.554 -0.001 0.000 3.057 21 T HA 0.319 4.670 4.350 0.000 0.000 0.254 21 T C 0.830 175.506 174.700 -0.041 0.000 0.965 21 T CA -0.197 61.888 62.100 -0.026 0.000 0.978 21 T CB 0.972 69.812 68.868 -0.048 0.000 1.169 21 T HN 0.163 nan 8.240 nan 0.000 0.489 22 L N 1.822 123.035 121.223 -0.016 0.000 2.362 22 L HA 0.760 5.100 4.340 0.000 0.000 0.275 22 L C 0.508 177.428 176.870 0.084 0.000 0.998 22 L CA -1.129 53.700 54.840 -0.017 0.000 0.820 22 L CB 2.072 44.069 42.059 -0.104 0.000 1.270 22 L HN 0.438 nan 8.230 nan 0.000 0.415 23 G N 1.121 109.940 108.800 0.032 0.000 2.537 23 G HA2 0.242 4.202 3.960 0.000 0.000 0.297 23 G HA3 0.242 4.202 3.960 0.000 0.000 0.297 23 G C -0.786 174.167 174.900 0.088 0.000 1.310 23 G CA -0.549 44.575 45.100 0.040 0.000 1.027 23 G HN 0.533 nan 8.290 nan 0.000 0.505 24 D N 0.209 120.609 120.400 0.000 0.000 2.525 24 D HA 0.287 4.927 4.640 0.000 0.000 0.235 24 D C 0.228 176.503 176.300 -0.040 0.000 1.137 24 D CA 1.025 55.005 54.000 -0.034 0.000 0.868 24 D CB 0.690 41.447 40.800 -0.071 0.000 1.180 24 D HN 0.161 nan 8.370 nan 0.000 0.465 25 K N 0.880 121.271 120.400 -0.016 0.000 2.523 25 K HA 0.455 4.775 4.320 0.000 0.000 0.257 25 K C -1.029 175.564 176.600 -0.011 0.000 0.932 25 K CA -0.712 55.459 56.287 -0.193 0.000 0.812 25 K CB 2.130 34.174 32.500 -0.760 0.000 1.326 25 K HN 0.230 nan 8.250 nan 0.000 0.433 26 S N 1.278 116.979 115.700 0.002 0.000 2.621 26 S HA 0.633 5.104 4.470 0.000 0.000 0.302 26 S C -1.513 173.201 174.600 0.190 0.000 1.093 26 S CA -0.704 57.568 58.200 0.121 0.000 1.017 26 S CB 1.209 64.456 63.200 0.077 0.000 1.077 26 S HN 0.434 nan 8.310 nan 0.000 0.517 27 L N 2.876 124.199 121.223 0.167 0.000 2.441 27 L HA 0.482 4.822 4.340 0.000 0.000 0.270 27 L C -1.048 175.883 176.870 0.102 0.000 0.973 27 L CA -0.360 54.546 54.840 0.111 0.000 0.842 27 L CB 1.652 43.707 42.059 -0.006 0.000 1.239 27 L HN 0.448 nan 8.230 nan 0.000 0.406 28 Q N 4.277 124.143 119.800 0.110 0.000 2.340 28 Q HA 0.501 4.841 4.340 0.000 0.000 0.249 28 Q C -0.885 175.167 176.000 0.087 0.000 0.957 28 Q CA 0.016 55.893 55.803 0.124 0.000 0.882 28 Q CB 1.708 30.524 28.738 0.131 0.000 1.235 28 Q HN 0.643 nan 8.270 nan 0.000 0.439 29 L N 0.632 121.883 121.223 0.046 0.000 2.322 29 L HA 0.590 4.931 4.340 0.000 0.000 0.269 29 L C 0.732 177.364 176.870 -0.396 0.000 1.012 29 L CA -0.792 53.912 54.840 -0.227 0.000 0.815 29 L CB 1.864 43.652 42.059 -0.453 0.000 1.295 29 L HN 0.710 nan 8.230 nan 0.000 0.438 30 T N -2.878 111.393 114.554 -0.471 0.000 2.919 30 T HA 0.342 4.692 4.350 0.000 0.000 0.282 30 T C 0.978 175.380 174.700 -0.497 0.000 1.020 30 T CA -0.525 61.412 62.100 -0.272 0.000 0.994 30 T CB 0.820 69.651 68.868 -0.062 0.000 1.180 30 T HN 0.491 nan 8.240 nan 0.000 0.566 31 F N -0.435 119.418 119.950 -0.163 0.000 2.202 31 F HA 0.054 4.581 4.527 0.000 0.000 0.301 31 F C 1.679 177.258 175.800 -0.368 0.000 1.082 31 F CA 0.615 58.453 58.000 -0.270 0.000 1.313 31 F CB -1.248 37.282 39.000 -0.783 0.000 1.024 31 F HN 0.384 nan 8.300 nan 0.000 0.495 32 F N 1.875 121.163 119.950 -1.104 0.000 2.126 32 F HA -0.191 4.337 4.527 0.000 0.000 0.299 32 F C 2.304 178.033 175.800 -0.119 0.000 1.096 32 F CA 1.713 59.334 58.000 -0.632 0.000 1.255 32 F CB -0.864 37.779 39.000 -0.595 0.000 0.997 32 F HN 0.084 nan 8.300 nan 0.000 0.479 33 D N -0.652 119.748 120.400 0.001 0.000 2.120 33 D HA -0.128 4.512 4.640 0.000 0.000 0.202 33 D C 2.227 178.618 176.300 0.152 0.000 0.972 33 D CA 1.106 55.150 54.000 0.074 0.000 0.837 33 D CB -0.592 40.108 40.800 -0.168 0.000 0.989 33 D HN 0.193 nan 8.370 nan 0.000 0.469 34 F N 0.859 120.923 119.950 0.189 0.000 2.250 34 F HA -0.085 4.442 4.527 0.000 0.000 0.301 34 F C 2.171 178.074 175.800 0.171 0.000 1.077 34 F CA 0.020 58.118 58.000 0.163 0.000 1.348 34 F CB -1.159 37.940 39.000 0.164 0.000 1.040 34 F HN -0.084 nan 8.300 nan 0.000 0.509 35 F N -0.814 119.240 119.950 0.174 0.000 2.236 35 F HA -0.224 4.303 4.527 0.001 0.000 0.302 35 F C 1.345 176.925 175.800 -0.368 0.000 1.073 35 F CA 1.413 59.346 58.000 -0.112 0.000 1.336 35 F CB -0.480 38.327 39.000 -0.322 0.000 1.040 35 F HN -0.051 nan 8.300 nan 0.000 0.507 36 W N -0.732 120.676 121.300 0.180 0.000 3.316 36 W HA 0.171 4.832 4.660 0.000 0.000 0.327 36 W C 1.649 178.257 176.519 0.148 0.000 1.232 36 W CA -0.556 56.826 57.345 0.062 0.000 1.805 36 W CB -0.361 29.112 29.460 0.022 0.000 1.090 36 W HN -0.049 nan 8.180 nan 0.000 0.654 37 L N 1.197 122.584 121.223 0.274 0.000 2.051 37 L HA -0.211 4.129 4.340 0.000 0.000 0.214 37 L C 1.821 178.935 176.870 0.406 0.000 1.076 37 L CA 2.015 56.992 54.840 0.229 0.000 0.758 37 L CB -0.179 41.896 42.059 0.027 0.000 0.890 37 L HN -0.022 nan 8.230 nan 0.000 0.433 38 R N -1.094 119.593 120.500 0.312 0.000 2.507 38 R HA 0.195 4.535 4.340 0.000 0.000 0.298 38 R C 0.428 176.855 176.300 0.211 0.000 0.999 38 R CA 0.268 56.569 56.100 0.336 0.000 1.082 38 R CB 0.051 30.479 30.300 0.214 0.000 1.246 38 R HN 0.410 nan 8.270 nan 0.000 0.553 39 S N 1.128 116.952 115.700 0.206 0.000 2.585 39 S HA 0.333 4.803 4.470 0.000 0.000 0.273 39 S C -1.937 172.648 174.600 -0.025 0.000 1.339 39 S CA -1.278 56.990 58.200 0.113 0.000 1.028 39 S CB 0.876 64.229 63.200 0.256 0.000 0.906 39 S HN -0.032 nan 8.310 nan 0.000 0.528 40 P HA 0.440 nan 4.420 nan 0.000 0.276 40 P C -2.766 174.402 177.300 -0.219 0.000 1.261 40 P CA -1.665 61.301 63.100 -0.223 0.000 0.800 40 P CB -0.972 30.360 31.700 -0.613 0.000 1.066 41 P HA 0.305 nan 4.420 nan 0.000 0.274 41 P C -0.353 176.861 177.300 -0.144 0.000 1.237 41 P CA -0.072 62.939 63.100 -0.149 0.000 0.793 41 P CB 0.321 31.982 31.700 -0.065 0.000 0.977 42 I N 2.374 122.861 120.570 -0.138 0.000 2.353 42 I HA 0.242 4.412 4.170 0.000 0.000 0.293 42 I C 0.249 176.316 176.117 -0.082 0.000 0.992 42 I CA -0.187 61.035 61.300 -0.130 0.000 1.268 42 I CB 0.580 38.466 38.000 -0.189 0.000 1.387 42 I HN 0.174 nan 8.210 nan 0.000 0.478 43 N N 6.314 124.975 118.700 -0.065 0.000 2.399 43 N HA 0.401 5.141 4.740 0.000 0.000 0.280 43 N C -1.259 174.219 175.510 -0.054 0.000 1.008 43 N CA -0.681 52.350 53.050 -0.033 0.000 0.894 43 N CB 1.796 40.285 38.487 0.003 0.000 1.273 43 N HN 0.524 nan 8.380 nan 0.000 0.486 44 N N 1.879 120.551 118.700 -0.046 0.000 2.258 44 N HA 0.495 5.236 4.740 0.000 0.000 0.299 44 N C -0.928 174.522 175.510 -0.099 0.000 1.047 44 N CA -0.381 52.592 53.050 -0.129 0.000 0.814 44 N CB 2.515 40.901 38.487 -0.169 0.000 1.413 44 N HN 0.315 nan 8.380 nan 0.000 0.478 45 L N 1.924 122.996 121.223 -0.252 0.000 2.346 45 L HA 0.567 4.907 4.340 0.000 0.000 0.276 45 L C -1.045 175.517 176.870 -0.514 0.000 1.006 45 L CA -0.717 53.957 54.840 -0.276 0.000 0.817 45 L CB 1.242 43.112 42.059 -0.315 0.000 1.272 45 L HN 0.413 nan 8.230 nan 0.000 0.421 46 F N 2.513 122.316 119.950 -0.245 0.000 2.445 46 F HA 0.444 4.971 4.527 0.001 0.000 0.348 46 F C -0.390 175.207 175.800 -0.339 0.000 1.125 46 F CA -0.399 57.475 58.000 -0.210 0.000 0.983 46 F CB 1.150 40.188 39.000 0.064 0.000 1.198 46 F HN 0.136 nan 8.300 nan 0.000 0.436 47 F N 2.953 122.828 119.950 -0.124 0.000 2.420 47 F HA 0.499 5.026 4.527 0.000 0.000 0.342 47 F C -0.615 174.995 175.800 -0.316 0.000 1.113 47 F CA -0.968 56.962 58.000 -0.116 0.000 1.059 47 F CB 0.919 39.848 39.000 -0.118 0.000 1.128 47 F HN 0.287 nan 8.300 nan 0.000 0.475 48 Y N 0.871 121.354 120.300 0.304 0.000 2.409 48 Y HA 0.404 4.954 4.550 0.000 0.000 0.343 48 Y C -0.263 175.720 175.900 0.139 0.000 0.973 48 Y CA -1.134 57.123 58.100 0.262 0.000 1.064 48 Y CB 1.515 40.194 38.460 0.365 0.000 1.207 48 Y HN 0.490 nan 8.280 nan 0.000 0.452 49 E N 4.559 124.914 120.200 0.258 0.000 2.174 49 E HA 0.669 5.019 4.350 0.000 0.000 0.282 49 E C -1.381 175.307 176.600 0.147 0.000 0.992 49 E CA -0.681 55.804 56.400 0.142 0.000 0.803 49 E CB 1.310 31.065 29.700 0.093 0.000 1.090 49 E HN 0.549 nan 8.360 nan 0.000 0.396 50 L N 0.572 121.841 121.223 0.077 0.000 2.703 50 L HA 0.416 4.756 4.340 0.000 0.000 0.257 50 L C -2.814 174.064 176.870 0.013 0.000 0.923 50 L CA -1.915 52.955 54.840 0.049 0.000 0.936 50 L CB 1.772 43.843 42.059 0.019 0.000 1.482 50 L HN 0.201 nan 8.230 nan 0.000 0.432 51 P HA 0.186 nan 4.420 nan 0.000 0.226 51 P C -0.328 176.976 177.300 0.005 0.000 1.783 51 P CA 0.304 63.413 63.100 0.015 0.000 0.980 51 P CB 0.087 31.801 31.700 0.022 0.000 1.967 52 I N 1.692 122.255 120.570 -0.011 0.000 2.365 52 I HA 0.238 4.408 4.170 0.000 0.000 0.291 52 I C 0.595 176.710 176.117 -0.002 0.000 1.004 52 I CA -0.123 61.170 61.300 -0.012 0.000 1.311 52 I CB 1.345 39.316 38.000 -0.049 0.000 1.401 52 I HN 0.047 nan 8.210 nan 0.000 0.491 53 T N 3.684 118.248 114.554 0.017 0.000 2.874 53 T HA 0.395 4.745 4.350 0.000 0.000 0.281 53 T C 1.244 175.967 174.700 0.038 0.000 0.994 53 T CA -0.420 61.689 62.100 0.015 0.000 1.015 53 T CB 1.027 69.906 68.868 0.019 0.000 1.028 53 T HN 0.703 nan 8.240 nan 0.000 0.523 54 R N 0.755 121.267 120.500 0.019 0.000 2.083 54 R HA -0.086 4.255 4.340 0.000 0.000 0.237 54 R C 2.869 179.233 176.300 0.107 0.000 1.137 54 R CA 1.713 57.842 56.100 0.049 0.000 0.951 54 R CB -0.907 29.398 30.300 0.009 0.000 0.851 54 R HN 0.638 nan 8.270 nan 0.000 0.434 55 S N 0.897 116.634 115.700 0.061 0.000 2.368 55 S HA -0.211 4.259 4.470 0.000 0.000 0.225 55 S C 1.935 176.566 174.600 0.052 0.000 1.030 55 S CA 1.436 59.664 58.200 0.047 0.000 0.999 55 S CB -0.209 63.007 63.200 0.026 0.000 0.844 55 S HN 0.252 nan 8.310 nan 0.000 0.459 56 Q N 0.564 120.400 119.800 0.061 0.000 2.084 56 Q HA -0.064 4.277 4.340 0.000 0.000 0.202 56 Q C 1.739 177.783 176.000 0.073 0.000 0.978 56 Q CA 1.427 57.263 55.803 0.055 0.000 0.844 56 Q CB -0.560 28.208 28.738 0.050 0.000 0.898 56 Q HN 0.510 nan 8.270 nan 0.000 0.426 57 F N 0.223 120.144 119.950 -0.047 0.000 2.069 57 F HA -0.253 4.274 4.527 0.001 0.000 0.298 57 F C 2.049 177.810 175.800 -0.066 0.000 1.113 57 F CA 2.212 60.178 58.000 -0.058 0.000 1.214 57 F CB -0.843 38.124 39.000 -0.055 0.000 0.978 57 F HN 0.056 nan 8.300 nan 0.000 0.474 58 T N 0.446 114.998 114.554 -0.003 0.000 2.720 58 T HA -0.179 4.171 4.350 0.000 0.000 0.268 58 T C 1.741 176.350 174.700 -0.153 0.000 1.037 58 T CA 1.682 63.705 62.100 -0.128 0.000 1.144 58 T CB -0.246 68.614 68.868 -0.014 0.000 0.864 58 T HN 0.287 nan 8.240 nan 0.000 0.444 59 E N 0.800 120.954 120.200 -0.077 0.000 2.072 59 E HA -0.055 4.295 4.350 0.000 0.000 0.190 59 E C 2.524 179.084 176.600 -0.067 0.000 0.982 59 E CA 1.781 58.145 56.400 -0.058 0.000 0.803 59 E CB -0.484 29.205 29.700 -0.019 0.000 0.755 59 E HN 0.744 nan 8.360 nan 0.000 0.453 60 T N -2.490 112.025 114.554 -0.065 0.000 3.058 60 T HA 0.134 4.484 4.350 0.000 0.000 0.247 60 T C 2.173 176.843 174.700 -0.049 0.000 0.987 60 T CA 0.344 62.425 62.100 -0.031 0.000 1.062 60 T CB -0.481 68.401 68.868 0.024 0.000 1.048 60 T HN -0.073 nan 8.240 nan 0.000 0.468 61 V N 2.357 122.204 119.914 -0.113 0.000 2.237 61 V HA -0.150 3.970 4.120 0.000 0.000 0.245 61 V C 2.853 178.797 176.094 -0.249 0.000 1.046 61 V CA 1.743 63.970 62.300 -0.121 0.000 1.007 61 V CB -0.958 30.729 31.823 -0.227 0.000 0.638 61 V HN 0.356 nan 8.190 nan 0.000 0.445 62 V N 0.853 120.406 119.914 -0.600 0.000 2.231 62 V HA -0.217 3.904 4.120 0.000 0.000 0.250 62 V C 0.235 176.118 176.094 -0.351 0.000 1.058 62 V CA 2.946 64.775 62.300 -0.785 0.000 1.022 62 V CB -2.158 29.044 31.823 -1.035 0.000 0.640 62 V HN 0.530 nan 8.190 nan 0.000 0.445 63 P HA -0.076 nan 4.420 nan 0.000 0.218 63 P C 1.191 178.533 177.300 0.069 0.000 1.149 63 P CA 1.282 64.346 63.100 -0.060 0.000 0.817 63 P CB -0.192 31.478 31.700 -0.050 0.000 0.785 64 N N -0.259 118.482 118.700 0.069 0.000 2.069 64 N HA -0.120 4.620 4.740 0.000 0.000 0.191 64 N C 1.738 177.371 175.510 0.204 0.000 1.031 64 N CA 1.022 54.150 53.050 0.130 0.000 0.852 64 N CB -0.876 37.672 38.487 0.101 0.000 1.018 64 N HN 0.058 nan 8.380 nan 0.000 0.423 65 I N 1.616 122.328 120.570 0.238 0.000 2.099 65 I HA -0.253 3.917 4.170 0.000 0.000 0.239 65 I C 1.971 178.348 176.117 0.434 0.000 1.066 65 I CA 1.338 62.877 61.300 0.398 0.000 1.324 65 I CB -0.945 37.363 38.000 0.512 0.000 1.037 65 I HN 0.185 nan 8.210 nan 0.000 0.401 66 K N -0.618 119.993 120.400 0.353 0.000 2.032 66 K HA -0.256 4.064 4.320 0.000 0.000 0.209 66 K C 2.312 179.062 176.600 0.250 0.000 1.048 66 K CA 1.594 58.046 56.287 0.275 0.000 0.927 66 K CB -0.375 32.236 32.500 0.185 0.000 0.712 66 K HN 0.280 nan 8.250 nan 0.000 0.441 67 H N 0.940 120.083 119.070 0.121 0.000 2.326 67 H HA -0.055 4.501 4.556 0.000 0.000 0.301 67 H C 2.087 177.477 175.328 0.104 0.000 1.081 67 H CA 1.977 58.078 56.048 0.087 0.000 1.334 67 H CB -0.307 29.494 29.762 0.064 0.000 1.385 67 H HN 0.212 nan 8.280 nan 0.000 0.504 68 S N 0.141 115.987 115.700 0.244 0.000 2.383 68 S HA -0.120 4.350 4.470 0.000 0.000 0.227 68 S C 2.311 177.018 174.600 0.178 0.000 1.026 68 S CA 1.126 59.448 58.200 0.204 0.000 0.981 68 S CB -0.765 62.607 63.200 0.286 0.000 0.818 68 S HN 0.307 nan 8.310 nan 0.000 0.472 69 L N 2.176 123.496 121.223 0.163 0.000 2.017 69 L HA 0.014 4.354 4.340 0.000 0.000 0.208 69 L C 2.652 179.409 176.870 -0.188 0.000 1.073 69 L CA 2.111 56.715 54.840 -0.393 0.000 0.745 69 L CB -1.407 40.447 42.059 -0.342 0.000 0.894 69 L HN 0.427 nan 8.230 nan 0.000 0.432 70 S N -0.436 115.267 115.700 0.004 0.000 2.368 70 S HA -0.264 4.206 4.470 0.000 0.000 0.226 70 S C 2.066 176.673 174.600 0.011 0.000 1.044 70 S CA 2.191 60.413 58.200 0.037 0.000 1.062 70 S CB -0.543 62.721 63.200 0.108 0.000 0.931 70 S HN 0.494 nan 8.310 nan 0.000 0.440 71 I N 0.903 121.500 120.570 0.045 0.000 2.179 71 I HA -0.179 3.991 4.170 0.000 0.000 0.242 71 I C 2.627 178.742 176.117 -0.003 0.000 1.088 71 I CA 1.677 62.993 61.300 0.027 0.000 1.357 71 I CB -0.926 37.100 38.000 0.044 0.000 1.051 71 I HN 0.342 nan 8.210 nan 0.000 0.409 72 T N 1.532 116.036 114.554 -0.082 0.000 2.699 72 T HA -0.193 4.157 4.350 0.000 0.000 0.268 72 T C 1.915 176.600 174.700 -0.024 0.000 1.036 72 T CA 1.379 63.376 62.100 -0.171 0.000 1.147 72 T CB -0.456 68.045 68.868 -0.613 0.000 0.862 72 T HN 0.268 nan 8.240 nan 0.000 0.446 73 L N 1.241 122.426 121.223 -0.064 0.000 2.131 73 L HA -0.122 4.218 4.340 0.000 0.000 0.210 73 L C 2.711 179.563 176.870 -0.030 0.000 1.092 73 L CA 1.373 56.218 54.840 0.007 0.000 0.759 73 L CB -0.631 41.413 42.059 -0.024 0.000 0.903 73 L HN 0.408 nan 8.230 nan 0.000 0.435 74 K N -0.672 119.650 120.400 -0.130 0.000 2.283 74 K HA -0.169 4.152 4.320 0.000 0.000 0.202 74 K C 1.515 177.940 176.600 -0.290 0.000 1.048 74 K CA 1.254 57.388 56.287 -0.254 0.000 0.948 74 K CB -0.134 32.176 32.500 -0.315 0.000 0.742 74 K HN 0.454 nan 8.250 nan 0.000 0.458 75 H N -1.003 118.131 119.070 0.106 0.000 2.592 75 H HA 0.131 4.687 4.556 0.000 0.000 0.265 75 H C -0.202 175.075 175.328 -0.085 0.000 0.955 75 H CA 0.276 56.373 56.048 0.081 0.000 1.175 75 H CB 0.271 30.137 29.762 0.174 0.000 1.433 75 H HN 0.138 nan 8.280 nan 0.000 0.537 76 F N 1.546 121.569 119.950 0.122 0.000 2.564 76 F HA 0.085 4.612 4.527 0.000 0.000 0.329 76 F C 1.039 176.832 175.800 -0.011 0.000 1.458 76 F CA -1.068 56.995 58.000 0.106 0.000 1.117 76 F CB -0.062 38.990 39.000 0.086 0.000 1.383 76 F HN 0.007 nan 8.300 nan 0.000 0.571 77 Y N 0.178 120.412 120.300 -0.111 0.000 2.151 77 Y HA -0.068 4.482 4.550 0.000 0.000 0.284 77 Y C -1.263 174.549 175.900 -0.146 0.000 1.166 77 Y CA 0.994 58.922 58.100 -0.287 0.000 1.163 77 Y CB -2.211 35.977 38.460 -0.454 0.000 0.974 77 Y HN 0.125 nan 8.280 nan 0.000 0.511 78 P HA -0.144 nan 4.420 nan 0.000 0.218 78 P C 1.169 178.442 177.300 -0.046 0.000 1.148 78 P CA 1.517 64.433 63.100 -0.307 0.000 0.822 78 P CB -0.316 31.151 31.700 -0.388 0.000 0.784 79 F N -0.968 118.900 119.950 -0.137 0.000 2.202 79 F HA -0.119 4.409 4.527 0.001 0.000 0.301 79 F C 2.177 177.923 175.800 -0.090 0.000 1.082 79 F CA 1.230 59.062 58.000 -0.280 0.000 1.313 79 F CB -1.008 37.542 39.000 -0.750 0.000 1.024 79 F HN -0.176 nan 8.300 nan 0.000 0.495 80 V N -0.817 119.178 119.914 0.136 0.000 3.647 80 V HA 0.388 4.508 4.120 0.000 0.000 0.279 80 V C 1.161 177.417 176.094 0.270 0.000 1.314 80 V CA 0.430 62.843 62.300 0.189 0.000 1.125 80 V CB -0.836 31.078 31.823 0.151 0.000 0.907 80 V HN 0.158 nan 8.190 nan 0.000 0.434 81 G N 0.208 109.132 108.800 0.207 0.000 2.525 81 G HA2 0.449 4.409 3.960 0.000 0.000 0.287 81 G HA3 0.449 4.409 3.960 0.000 0.000 0.287 81 G C -0.692 174.268 174.900 0.100 0.000 1.350 81 G CA -0.622 44.605 45.100 0.212 0.000 1.039 81 G HN 0.430 nan 8.290 nan 0.000 0.513 82 K N -1.229 119.206 120.400 0.058 0.000 2.385 82 K HA 0.438 4.758 4.320 0.000 0.000 0.248 82 K C -1.226 175.347 176.600 -0.046 0.000 0.955 82 K CA -0.821 55.464 56.287 -0.002 0.000 0.816 82 K CB 2.487 34.981 32.500 -0.010 0.000 1.250 82 K HN 0.275 nan 8.250 nan 0.000 0.434 83 L N 2.536 123.692 121.223 -0.111 0.000 2.313 83 L HA 0.248 4.588 4.340 0.000 0.000 0.282 83 L C -1.192 175.570 176.870 -0.179 0.000 1.092 83 L CA -0.021 54.721 54.840 -0.163 0.000 0.831 83 L CB 0.856 42.735 42.059 -0.299 0.000 1.159 83 L HN 0.285 nan 8.230 nan 0.000 0.442 84 V N 6.205 126.011 119.914 -0.180 0.000 2.384 84 V HA 0.481 4.601 4.120 0.000 0.000 0.287 84 V C -0.264 175.558 176.094 -0.453 0.000 1.020 84 V CA -0.680 61.434 62.300 -0.312 0.000 0.850 84 V CB 1.505 33.148 31.823 -0.301 0.000 0.987 84 V HN 0.524 nan 8.190 nan 0.000 0.436 85 V N 5.542 125.163 119.914 -0.488 0.000 2.448 85 V HA 0.506 4.626 4.120 0.000 0.000 0.295 85 V C -0.908 174.932 176.094 -0.423 0.000 1.025 85 V CA -0.780 61.263 62.300 -0.428 0.000 0.859 85 V CB 1.471 33.026 31.823 -0.446 0.000 0.988 85 V HN 0.742 nan 8.190 nan 0.000 0.431 86 Y N 5.753 126.031 120.300 -0.035 0.000 2.361 86 Y HA 0.431 4.981 4.550 0.000 0.000 0.332 86 Y C -1.295 174.607 175.900 0.002 0.000 1.101 86 Y CA -2.366 55.730 58.100 -0.007 0.000 1.137 86 Y CB 1.232 39.683 38.460 -0.014 0.000 1.207 86 Y HN 0.416 nan 8.280 nan 0.000 0.463 87 P HA -0.049 nan 4.420 nan 0.000 0.225 87 P C 0.161 177.511 177.300 0.082 0.000 1.156 87 P CA 0.617 63.782 63.100 0.108 0.000 0.787 87 P CB 0.037 31.791 31.700 0.090 0.000 0.802 88 A N 2.612 125.485 122.820 0.089 0.000 2.545 88 A HA 0.147 4.468 4.320 0.000 0.000 0.253 88 A C -0.890 176.710 177.584 0.026 0.000 1.074 88 A CA -0.737 51.325 52.037 0.040 0.000 0.760 88 A CB -0.568 18.439 19.000 0.011 0.000 1.005 88 A HN 0.135 nan 8.150 nan 0.000 0.506 89 P HA -0.114 nan 4.420 nan 0.000 0.228 89 P C 1.148 178.432 177.300 -0.027 0.000 1.151 89 P CA 1.694 64.788 63.100 -0.010 0.000 0.770 89 P CB 0.240 31.935 31.700 -0.009 0.000 0.786 90 T N -2.197 112.342 114.554 -0.025 0.000 3.042 90 T HA 0.073 4.423 4.350 0.000 0.000 0.245 90 T C 0.862 175.533 174.700 -0.048 0.000 1.029 90 T CA 0.091 62.170 62.100 -0.035 0.000 1.120 90 T CB -0.256 68.592 68.868 -0.033 0.000 0.917 90 T HN -0.079 nan 8.240 nan 0.000 0.467 91 K N 2.555 122.919 120.400 -0.060 0.000 2.310 91 K HA 0.207 4.527 4.320 0.000 0.000 0.290 91 K C -0.462 176.143 176.600 0.008 0.000 1.077 91 K CA -0.201 56.023 56.287 -0.104 0.000 0.922 91 K CB 0.414 32.722 32.500 -0.319 0.000 1.057 91 K HN 0.241 nan 8.250 nan 0.000 0.479 92 K N 4.786 125.194 120.400 0.014 0.000 2.326 92 K HA 0.142 4.462 4.320 0.000 0.000 0.275 92 K C -2.305 174.411 176.600 0.193 0.000 1.018 92 K CA -1.700 54.597 56.287 0.018 0.000 0.962 92 K CB 0.515 33.038 32.500 0.040 0.000 0.953 92 K HN 0.399 nan 8.250 nan 0.000 0.475 93 P HA -0.076 nan 4.420 nan 0.000 0.268 93 P C -1.023 176.465 177.300 0.313 0.000 1.208 93 P CA 0.224 63.431 63.100 0.178 0.000 0.777 93 P CB 0.507 32.252 31.700 0.076 0.000 0.875 94 E N 0.692 121.008 120.200 0.194 0.000 2.430 94 E HA 0.533 4.884 4.350 0.000 0.000 0.279 94 E C -1.231 175.417 176.600 0.080 0.000 1.003 94 E CA -0.917 55.585 56.400 0.170 0.000 0.801 94 E CB 1.011 30.832 29.700 0.201 0.000 1.313 94 E HN 0.141 nan 8.360 nan 0.000 0.459 95 I N 1.213 121.828 120.570 0.074 0.000 2.315 95 I HA 0.296 4.466 4.170 0.000 0.000 0.291 95 I C -0.699 175.476 176.117 0.098 0.000 1.006 95 I CA -0.764 60.567 61.300 0.051 0.000 1.265 95 I CB 1.013 39.026 38.000 0.022 0.000 1.387 95 I HN 0.490 nan 8.210 nan 0.000 0.475 96 C N 6.184 125.537 119.300 0.089 0.000 2.319 96 C HA 0.372 4.832 4.460 0.000 0.000 0.323 96 C C -0.275 174.806 174.990 0.152 0.000 1.277 96 C CA -0.768 58.317 59.018 0.111 0.000 1.517 96 C CB 0.395 28.174 27.740 0.065 0.000 2.206 96 C HN 0.601 nan 8.230 nan 0.000 0.486 97 Y N 2.961 123.310 120.300 0.082 0.000 2.330 97 Y HA 0.696 5.247 4.550 0.000 0.000 0.336 97 Y C -0.583 175.328 175.900 0.017 0.000 1.036 97 Y CA -0.432 57.709 58.100 0.067 0.000 1.125 97 Y CB 0.846 39.383 38.460 0.128 0.000 1.194 97 Y HN 0.496 nan 8.280 nan 0.000 0.469 98 V N 6.215 125.686 119.914 -0.739 0.000 2.555 98 V HA 0.226 4.346 4.120 0.000 0.000 0.302 98 V C -0.540 174.976 176.094 -0.963 0.000 1.038 98 V CA -1.221 60.697 62.300 -0.636 0.000 0.887 98 V CB 1.781 33.434 31.823 -0.283 0.000 0.991 98 V HN 0.784 nan 8.190 nan 0.000 0.434 99 E N 2.631 122.469 120.200 -0.603 0.000 2.529 99 E HA 0.287 4.637 4.350 0.000 0.000 0.259 99 E C 1.166 177.637 176.600 -0.214 0.000 0.966 99 E CA 1.096 57.302 56.400 -0.323 0.000 0.937 99 E CB 0.357 29.995 29.700 -0.104 0.000 0.923 99 E HN 1.083 nan 8.360 nan 0.000 0.468 100 G N 3.329 112.069 108.800 -0.099 0.000 2.259 100 G HA2 -0.210 3.751 3.960 0.000 0.000 0.217 100 G HA3 -0.210 3.751 3.960 0.000 0.000 0.217 100 G C -0.030 174.859 174.900 -0.018 0.000 1.001 100 G CA -0.190 44.884 45.100 -0.044 0.000 0.627 100 G HN 0.570 nan 8.290 nan 0.000 0.501 101 D N 1.604 121.962 120.400 -0.069 0.000 2.443 101 D HA 0.517 5.157 4.640 0.000 0.000 0.239 101 D C 0.822 177.229 176.300 0.178 0.000 1.136 101 D CA 1.355 55.383 54.000 0.045 0.000 0.879 101 D CB 1.397 42.219 40.800 0.037 0.000 1.195 101 D HN 0.788 nan 8.370 nan 0.000 0.443 102 S N -0.354 115.433 115.700 0.144 0.000 2.651 102 S HA 0.620 5.090 4.470 0.000 0.000 0.279 102 S C -0.874 173.806 174.600 0.135 0.000 1.148 102 S CA -0.959 57.326 58.200 0.141 0.000 0.837 102 S CB 1.347 64.606 63.200 0.099 0.000 1.138 102 S HN 0.098 nan 8.310 nan 0.000 0.478 103 V N 1.578 121.572 119.914 0.132 0.000 2.394 103 V HA 0.704 4.824 4.120 0.000 0.000 0.282 103 V C 0.649 176.779 176.094 0.059 0.000 1.031 103 V CA -0.489 61.885 62.300 0.124 0.000 0.881 103 V CB 1.021 32.967 31.823 0.206 0.000 0.982 103 V HN 1.189 nan 8.190 nan 0.000 0.451 104 A N 5.454 128.285 122.820 0.018 0.000 2.444 104 A HA 0.531 4.851 4.320 0.000 0.000 0.273 104 A C -0.272 177.274 177.584 -0.064 0.000 1.136 104 A CA -0.074 51.958 52.037 -0.009 0.000 0.799 104 A CB -0.049 18.942 19.000 -0.014 0.000 1.081 104 A HN 0.731 nan 8.150 nan 0.000 0.509 105 V N 3.916 123.799 119.914 -0.052 0.000 2.350 105 V HA 0.333 4.453 4.120 0.000 0.000 0.285 105 V C 0.233 176.196 176.094 -0.219 0.000 1.014 105 V CA -0.412 61.786 62.300 -0.169 0.000 0.831 105 V CB 1.382 33.121 31.823 -0.141 0.000 1.000 105 V HN 0.870 nan 8.190 nan 0.000 0.433 106 T N 5.801 120.195 114.554 -0.266 0.000 2.799 106 T HA 0.643 4.993 4.350 0.000 0.000 0.286 106 T C -0.581 173.925 174.700 -0.324 0.000 0.973 106 T CA 0.067 62.068 62.100 -0.164 0.000 1.035 106 T CB 0.443 69.266 68.868 -0.075 0.000 0.932 106 T HN 0.310 nan 8.240 nan 0.000 0.469 107 F N 1.995 122.006 119.950 0.102 0.000 2.458 107 F HA 0.713 5.241 4.527 0.001 0.000 0.336 107 F C 0.486 176.370 175.800 0.140 0.000 1.114 107 F CA -0.689 57.418 58.000 0.178 0.000 0.987 107 F CB 1.449 40.568 39.000 0.198 0.000 1.130 107 F HN 0.697 nan 8.300 nan 0.000 0.458 108 A N 2.453 125.425 122.820 0.254 0.000 2.564 108 A HA 0.799 5.120 4.320 0.000 0.000 0.288 108 A C -1.570 175.956 177.584 -0.097 0.000 1.164 108 A CA -0.711 51.364 52.037 0.063 0.000 0.712 108 A CB 2.046 21.046 19.000 -0.000 0.000 1.303 108 A HN 0.696 nan 8.150 nan 0.000 0.418 109 E N -0.640 119.456 120.200 -0.172 0.000 2.275 109 E HA 0.515 4.866 4.350 0.000 0.000 0.270 109 E C -1.731 174.661 176.600 -0.347 0.000 0.882 109 E CA -0.495 55.721 56.400 -0.307 0.000 0.758 109 E CB 2.013 31.576 29.700 -0.227 0.000 1.195 109 E HN 0.853 nan 8.360 nan 0.000 0.419 110 C N 4.190 123.143 119.300 -0.578 0.000 2.408 110 C HA 0.482 4.943 4.460 0.000 0.000 0.321 110 C C 0.225 174.927 174.990 -0.480 0.000 1.245 110 C CA -0.500 58.159 59.018 -0.599 0.000 1.523 110 C CB -0.112 27.039 27.740 -0.982 0.000 2.178 110 C HN 0.954 nan 8.230 nan 0.000 0.488 111 N N 3.089 121.639 118.700 -0.250 0.000 2.270 111 N HA 0.233 4.973 4.740 0.000 0.000 0.198 111 N C -0.241 175.234 175.510 -0.059 0.000 1.117 111 N CA -0.097 52.873 53.050 -0.134 0.000 0.845 111 N CB 0.130 38.558 38.487 -0.098 0.000 0.980 111 N HN 0.599 nan 8.380 nan 0.000 0.486 112 L N 0.664 121.866 121.223 -0.035 0.000 2.439 112 L HA 0.100 4.441 4.340 0.000 0.000 0.269 112 L C 0.466 177.431 176.870 0.158 0.000 1.179 112 L CA -0.442 54.430 54.840 0.053 0.000 0.828 112 L CB 0.367 42.464 42.059 0.063 0.000 1.106 112 L HN 0.149 nan 8.230 nan 0.000 0.467 113 D N 1.940 122.384 120.400 0.073 0.000 2.401 113 D HA -0.022 4.618 4.640 0.000 0.000 0.254 113 D C 0.651 176.954 176.300 0.004 0.000 1.192 113 D CA -0.131 53.900 54.000 0.050 0.000 0.885 113 D CB 1.161 41.958 40.800 -0.004 0.000 1.147 113 D HN 0.356 nan 8.370 nan 0.000 0.478 114 L N 4.864 126.066 121.223 -0.035 0.000 2.131 114 L HA -0.139 4.202 4.340 0.000 0.000 0.210 114 L C 1.407 178.097 176.870 -0.301 0.000 1.092 114 L CA 1.782 56.421 54.840 -0.335 0.000 0.759 114 L CB -0.604 41.210 42.059 -0.408 0.000 0.903 114 L HN 0.484 nan 8.230 nan 0.000 0.435 115 N N -0.592 118.007 118.700 -0.169 0.000 2.364 115 N HA -0.169 4.571 4.740 0.000 0.000 0.183 115 N C 1.278 176.707 175.510 -0.135 0.000 1.022 115 N CA 1.118 54.085 53.050 -0.139 0.000 0.883 115 N CB -0.100 38.339 38.487 -0.080 0.000 0.965 115 N HN 0.512 nan 8.380 nan 0.000 0.438 116 E N -0.074 120.047 120.200 -0.131 0.000 2.502 116 E HA 0.054 4.404 4.350 0.000 0.000 0.194 116 E C 1.134 177.637 176.600 -0.161 0.000 1.062 116 E CA 0.353 56.684 56.400 -0.114 0.000 0.867 116 E CB 0.279 29.928 29.700 -0.086 0.000 0.888 116 E HN 0.429 nan 8.360 nan 0.000 0.510 117 L N -0.637 120.419 121.223 -0.279 0.000 2.609 117 L HA 0.057 4.397 4.340 0.000 0.000 0.230 117 L C 2.165 178.774 176.870 -0.435 0.000 1.064 117 L CA 0.773 55.384 54.840 -0.381 0.000 0.873 117 L CB 0.277 41.971 42.059 -0.609 0.000 1.139 117 L HN 0.122 nan 8.230 nan 0.000 0.490 118 T N -2.537 111.711 114.554 -0.510 0.000 3.107 118 T HA 0.179 4.529 4.350 0.000 0.000 0.249 118 T C 1.006 175.581 174.700 -0.208 0.000 1.096 118 T CA 0.137 61.962 62.100 -0.459 0.000 1.012 118 T CB -0.134 68.483 68.868 -0.418 0.000 0.977 118 T HN 0.146 nan 8.240 nan 0.000 0.527 119 G N 0.990 109.702 108.800 -0.145 0.000 2.651 119 G HA2 0.313 4.273 3.960 0.000 0.000 0.260 119 G HA3 0.313 4.273 3.960 0.000 0.000 0.260 119 G C 0.441 175.275 174.900 -0.110 0.000 1.216 119 G CA -0.684 44.370 45.100 -0.076 0.000 0.913 119 G HN 0.226 nan 8.290 nan 0.000 0.535 120 N N -1.214 117.386 118.700 -0.167 0.000 2.282 120 N HA 0.087 4.827 4.740 0.000 0.000 0.185 120 N C 0.232 175.467 175.510 -0.459 0.000 1.099 120 N CA 0.104 52.954 53.050 -0.334 0.000 0.878 120 N CB 0.153 38.395 38.487 -0.408 0.000 0.993 120 N HN 0.575 nan 8.380 nan 0.000 0.481 121 H N 0.208 119.176 119.070 -0.171 0.000 2.546 121 H HA 0.288 4.844 4.556 0.000 0.000 0.365 121 H C -2.038 173.209 175.328 -0.134 0.000 1.220 121 H CA -1.353 54.598 56.048 -0.163 0.000 1.386 121 H CB -0.095 29.608 29.762 -0.099 0.000 1.510 121 H HN -0.105 nan 8.280 nan 0.000 0.591 122 P HA 0.031 nan 4.420 nan 0.000 0.261 122 P C -0.778 176.539 177.300 0.029 0.000 1.183 122 P CA 0.633 63.734 63.100 0.002 0.000 0.761 122 P CB 0.434 32.152 31.700 0.031 0.000 0.785 123 R N 2.439 122.964 120.500 0.043 0.000 2.673 123 R HA 0.297 4.637 4.340 0.000 0.000 0.281 123 R C -0.170 176.205 176.300 0.125 0.000 0.991 123 R CA -0.843 55.314 56.100 0.096 0.000 0.896 123 R CB 1.416 31.831 30.300 0.192 0.000 1.201 123 R HN 0.372 nan 8.270 nan 0.000 0.457 124 N N 1.136 119.893 118.700 0.095 0.000 2.365 124 N HA -0.096 4.644 4.740 0.000 0.000 0.265 124 N C 0.592 176.189 175.510 0.146 0.000 1.288 124 N CA 0.304 53.399 53.050 0.074 0.000 0.869 124 N CB 0.611 39.109 38.487 0.019 0.000 1.071 124 N HN 0.617 nan 8.380 nan 0.000 0.480 125 c N 1.316 119.951 118.600 0.058 0.000 2.403 125 c HA -0.174 4.396 4.570 0.000 0.000 0.277 125 c C 2.105 176.043 174.090 -0.255 0.000 1.248 125 c CA 0.854 57.174 56.329 -0.015 0.000 1.762 125 c CB -0.879 41.622 42.510 -0.014 0.000 2.014 125 c HN 0.792 nan 8.230 nan 0.000 0.486 126 D N 0.687 120.893 120.400 -0.323 0.000 2.347 126 D HA -0.102 4.539 4.640 0.000 0.000 0.215 126 D C 1.609 177.682 176.300 -0.379 0.000 0.976 126 D CA 0.768 54.381 54.000 -0.645 0.000 0.884 126 D CB -0.681 40.030 40.800 -0.149 0.000 0.915 126 D HN 0.373 nan 8.370 nan 0.000 0.526 127 K N -0.823 119.463 120.400 -0.190 0.000 2.442 127 K HA 0.017 4.337 4.320 0.000 0.000 0.198 127 K C 0.796 177.187 176.600 -0.348 0.000 1.042 127 K CA 0.622 56.755 56.287 -0.257 0.000 0.958 127 K CB -0.140 32.154 32.500 -0.343 0.000 0.766 127 K HN 0.213 nan 8.250 nan 0.000 0.474 128 F N -1.609 118.221 119.950 -0.200 0.000 2.746 128 F HA 0.053 4.580 4.527 0.000 0.000 0.297 128 F C 1.214 177.039 175.800 0.041 0.000 1.113 128 F CA -0.096 57.880 58.000 -0.040 0.000 1.367 128 F CB 0.132 39.122 39.000 -0.016 0.000 1.111 128 F HN -0.048 nan 8.300 nan 0.000 0.590 129 Y N 0.639 121.056 120.300 0.195 0.000 2.242 129 Y HA -0.174 4.376 4.550 0.000 0.000 0.291 129 Y C 1.773 177.718 175.900 0.074 0.000 1.137 129 Y CA 0.726 58.897 58.100 0.118 0.000 1.181 129 Y CB -1.277 37.234 38.460 0.085 0.000 0.989 129 Y HN 0.154 nan 8.280 nan 0.000 0.527 130 D N -0.766 119.745 120.400 0.186 0.000 2.352 130 D HA 0.033 4.673 4.640 0.000 0.000 0.236 130 D C 1.005 177.349 176.300 0.073 0.000 1.148 130 D CA 0.346 54.408 54.000 0.104 0.000 0.844 130 D CB -0.758 40.079 40.800 0.062 0.000 0.933 130 D HN 0.320 nan 8.370 nan 0.000 0.507 131 L N -0.173 121.118 121.223 0.113 0.000 2.590 131 L HA 0.180 4.521 4.340 0.000 0.000 0.227 131 L C 0.382 177.299 176.870 0.078 0.000 1.099 131 L CA -0.135 54.764 54.840 0.100 0.000 0.872 131 L CB 0.550 42.703 42.059 0.156 0.000 1.088 131 L HN 0.048 nan 8.230 nan 0.000 0.479 132 V N -2.361 117.612 119.914 0.098 0.000 2.513 132 V HA 0.597 4.717 4.120 0.000 0.000 0.299 132 V C -2.583 173.530 176.094 0.033 0.000 1.035 132 V CA -2.245 60.093 62.300 0.062 0.000 0.889 132 V CB 1.275 33.147 31.823 0.080 0.000 0.988 132 V HN -0.123 nan 8.190 nan 0.000 0.440 133 P HA 0.373 nan 4.420 nan 0.000 0.277 133 P C 0.235 177.522 177.300 -0.022 0.000 1.240 133 P CA -0.424 62.659 63.100 -0.028 0.000 0.798 133 P CB 1.036 32.691 31.700 -0.075 0.000 0.979 134 I N 0.110 120.671 120.570 -0.015 0.000 2.813 134 I HA -0.042 4.128 4.170 0.000 0.000 0.287 134 I C 1.473 177.583 176.117 -0.012 0.000 1.196 134 I CA -0.404 60.890 61.300 -0.010 0.000 1.421 134 I CB 0.177 38.176 38.000 -0.002 0.000 1.365 134 I HN 0.136 nan 8.210 nan 0.000 0.591 135 L N 5.071 126.299 121.223 0.008 0.000 2.042 135 L HA 0.192 4.532 4.340 0.000 0.000 0.210 135 L C 0.910 177.802 176.870 0.037 0.000 1.076 135 L CA 2.066 56.922 54.840 0.028 0.000 0.749 135 L CB -0.981 41.128 42.059 0.083 0.000 0.893 135 L HN 1.174 nan 8.230 nan 0.000 0.432 136 G N -0.682 108.146 108.800 0.048 0.000 2.528 136 G HA2 -0.105 3.855 3.960 0.000 0.000 0.681 136 G HA3 -0.105 3.855 3.960 0.000 0.000 0.681 136 G C -0.863 174.083 174.900 0.076 0.000 1.340 136 G CA -0.402 44.727 45.100 0.047 0.000 0.855 136 G HN 0.216 nan 8.290 nan 0.000 0.649 137 E N 0.283 120.520 120.200 0.061 0.000 2.414 137 E HA 0.396 4.746 4.350 0.000 0.000 0.263 137 E C 1.325 177.978 176.600 0.088 0.000 1.000 137 E CA 0.451 56.894 56.400 0.072 0.000 0.914 137 E CB 0.407 30.134 29.700 0.045 0.000 0.948 137 E HN 0.799 nan 8.360 nan 0.000 0.444 138 S N 2.551 118.328 115.700 0.128 0.000 2.593 138 S HA 0.193 4.664 4.470 0.000 0.000 0.269 138 S C -0.090 174.545 174.600 0.059 0.000 1.334 138 S CA -0.795 57.467 58.200 0.104 0.000 1.015 138 S CB 1.467 64.765 63.200 0.163 0.000 0.912 138 S HN 0.403 nan 8.310 nan 0.000 0.541 139 T N 2.520 117.092 114.554 0.031 0.000 2.749 139 T HA 0.407 4.758 4.350 0.000 0.000 0.287 139 T C -0.166 174.542 174.700 0.014 0.000 0.970 139 T CA -0.555 61.557 62.100 0.019 0.000 0.980 139 T CB 0.385 69.257 68.868 0.006 0.000 0.924 139 T HN 0.530 nan 8.240 nan 0.000 0.456 140 R N 3.098 123.610 120.500 0.020 0.000 2.229 140 R HA 0.591 4.932 4.340 0.000 0.000 0.332 140 R C -0.368 175.942 176.300 0.016 0.000 0.989 140 R CA -0.476 55.635 56.100 0.020 0.000 0.842 140 R CB 0.886 31.202 30.300 0.027 0.000 1.119 140 R HN 0.493 nan 8.270 nan 0.000 0.456 141 L N 0.539 121.770 121.223 0.014 0.000 2.299 141 L HA 0.358 4.698 4.340 0.000 0.000 0.268 141 L C 1.688 178.575 176.870 0.028 0.000 1.012 141 L CA -0.573 54.279 54.840 0.019 0.000 0.816 141 L CB 1.755 43.826 42.059 0.019 0.000 1.355 141 L HN 0.688 nan 8.230 nan 0.000 0.457 142 S N -0.453 115.267 115.700 0.032 0.000 2.356 142 S HA -0.196 4.274 4.470 0.000 0.000 0.223 142 S C 1.067 175.699 174.600 0.054 0.000 1.032 142 S CA 1.451 59.673 58.200 0.037 0.000 1.005 142 S CB -0.405 62.814 63.200 0.031 0.000 0.867 142 S HN 0.867 nan 8.310 nan 0.000 0.449 143 D N 0.993 121.437 120.400 0.074 0.000 2.339 143 D HA 0.103 4.743 4.640 0.000 0.000 0.217 143 D C 0.877 177.282 176.300 0.175 0.000 1.050 143 D CA 0.408 54.482 54.000 0.123 0.000 0.856 143 D CB -0.324 40.559 40.800 0.139 0.000 0.922 143 D HN 0.693 nan 8.370 nan 0.000 0.518 144 C N -1.517 117.829 119.300 0.075 0.000 3.197 144 C HA 0.660 5.120 4.460 0.000 0.000 0.343 144 C C -1.250 173.705 174.990 -0.059 0.000 1.291 144 C CA -1.439 57.551 59.018 -0.046 0.000 1.191 144 C CB 0.524 28.135 27.740 -0.216 0.000 1.444 144 C HN 0.208 nan 8.230 nan 0.000 0.468 145 I N 1.620 122.130 120.570 -0.100 0.000 2.474 145 I HA 0.580 4.750 4.170 0.000 0.000 0.294 145 I C -0.676 175.374 176.117 -0.111 0.000 1.005 145 I CA -0.492 60.776 61.300 -0.052 0.000 1.113 145 I CB 1.540 39.558 38.000 0.029 0.000 1.289 145 I HN 0.829 nan 8.210 nan 0.000 0.436 146 K N 8.146 128.500 120.400 -0.076 0.000 2.274 146 K HA 0.597 4.918 4.320 0.000 0.000 0.262 146 K C -1.284 175.277 176.600 -0.064 0.000 0.961 146 K CA -0.538 55.698 56.287 -0.085 0.000 0.833 146 K CB 2.319 34.785 32.500 -0.057 0.000 1.102 146 K HN 0.484 nan 8.250 nan 0.000 0.436 147 I N 4.264 124.775 120.570 -0.097 0.000 2.436 147 I HA 0.287 4.457 4.170 0.000 0.000 0.289 147 I C -2.374 173.719 176.117 -0.040 0.000 1.010 147 I CA -2.755 58.496 61.300 -0.081 0.000 1.098 147 I CB 1.970 39.848 38.000 -0.203 0.000 1.266 147 I HN 0.286 nan 8.210 nan 0.000 0.434 148 P HA 0.132 nan 4.420 nan 0.000 0.269 148 P C 0.258 177.590 177.300 0.053 0.000 1.209 148 P CA 0.004 63.129 63.100 0.042 0.000 0.776 148 P CB 0.779 32.513 31.700 0.056 0.000 0.876 149 L N 1.080 122.334 121.223 0.052 0.000 2.609 149 L HA 0.346 4.687 4.340 0.000 0.000 0.230 149 L C 0.271 177.193 176.870 0.086 0.000 1.087 149 L CA 0.337 55.201 54.840 0.041 0.000 0.874 149 L CB 0.124 42.151 42.059 -0.054 0.000 1.114 149 L HN 0.331 nan 8.230 nan 0.000 0.488 150 F N 0.449 120.346 119.950 -0.088 0.000 2.639 150 F HA 0.454 4.981 4.527 0.001 0.000 0.326 150 F C -0.712 175.073 175.800 -0.025 0.000 1.150 150 F CA -0.856 57.086 58.000 -0.096 0.000 1.057 150 F CB 1.443 40.339 39.000 -0.173 0.000 1.300 150 F HN -0.127 nan 8.300 nan 0.000 0.486 151 S N 4.056 119.396 115.700 -0.601 0.000 2.618 151 S HA 0.967 5.438 4.470 0.000 0.000 0.277 151 S C -1.931 172.297 174.600 -0.621 0.000 1.138 151 S CA -0.772 57.122 58.200 -0.511 0.000 0.844 151 S CB 2.024 65.100 63.200 -0.208 0.000 1.127 151 S HN 0.664 nan 8.310 nan 0.000 0.474 152 V N 1.117 120.795 119.914 -0.393 0.000 2.841 152 V HA 0.651 4.771 4.120 0.000 0.000 0.310 152 V C -0.908 175.078 176.094 -0.180 0.000 1.090 152 V CA -0.553 61.598 62.300 -0.249 0.000 0.930 152 V CB 1.793 33.531 31.823 -0.142 0.000 1.014 152 V HN 1.000 nan 8.190 nan 0.000 0.425 153 Q N 2.000 121.730 119.800 -0.117 0.000 2.304 153 Q HA 0.723 5.064 4.340 0.000 0.000 0.270 153 Q C -2.057 173.900 176.000 -0.072 0.000 1.035 153 Q CA -0.462 55.267 55.803 -0.122 0.000 0.781 153 Q CB 2.456 31.160 28.738 -0.057 0.000 1.261 153 Q HN 0.608 nan 8.270 nan 0.000 0.444 154 V N 3.376 123.225 119.914 -0.107 0.000 2.378 154 V HA 0.449 4.569 4.120 0.000 0.000 0.288 154 V C -0.555 175.669 176.094 0.217 0.000 1.016 154 V CA -0.436 61.919 62.300 0.091 0.000 0.840 154 V CB 1.698 33.619 31.823 0.162 0.000 0.994 154 V HN 0.815 nan 8.190 nan 0.000 0.431 155 T N 6.208 120.848 114.554 0.144 0.000 2.791 155 T HA 0.473 4.823 4.350 0.000 0.000 0.288 155 T C -0.440 174.189 174.700 -0.118 0.000 0.999 155 T CA -0.334 61.762 62.100 -0.007 0.000 0.952 155 T CB 1.333 70.189 68.868 -0.021 0.000 0.938 155 T HN 0.429 nan 8.240 nan 0.000 0.444 156 L N 4.144 125.046 121.223 -0.536 0.000 2.360 156 L HA 0.478 4.818 4.340 0.000 0.000 0.276 156 L C -1.126 175.480 176.870 -0.439 0.000 1.121 156 L CA -0.095 54.355 54.840 -0.650 0.000 0.845 156 L CB -0.315 41.012 42.059 -1.221 0.000 1.143 156 L HN 0.566 nan 8.230 nan 0.000 0.452 157 F N 6.769 126.593 119.950 -0.210 0.000 2.291 157 F HA 0.406 4.933 4.527 0.000 0.000 0.368 157 F C -1.827 173.898 175.800 -0.124 0.000 1.085 157 F CA -2.050 55.876 58.000 -0.124 0.000 1.165 157 F CB 0.494 39.464 39.000 -0.051 0.000 1.429 157 F HN 0.466 nan 8.300 nan 0.000 0.503 158 P HA -0.069 nan 4.420 nan 0.000 0.258 158 P C -0.209 177.091 177.300 -0.001 0.000 1.172 158 P CA 0.971 64.040 63.100 -0.052 0.000 0.762 158 P CB 0.161 31.818 31.700 -0.071 0.000 0.764 159 N N 0.853 119.551 118.700 -0.003 0.000 2.828 159 N HA -0.235 4.505 4.740 0.000 0.000 0.248 159 N C 0.611 176.134 175.510 0.020 0.000 1.044 159 N CA 1.145 54.200 53.050 0.008 0.000 0.851 159 N CB -1.205 37.286 38.487 0.006 0.000 1.136 159 N HN 0.599 nan 8.380 nan 0.000 0.572 160 Q N -1.871 117.952 119.800 0.039 0.000 2.577 160 Q HA 0.420 4.760 4.340 0.000 0.000 0.242 160 Q C 1.011 177.034 176.000 0.037 0.000 0.818 160 Q CA 0.695 56.524 55.803 0.043 0.000 0.962 160 Q CB 1.557 30.336 28.738 0.069 0.000 1.272 160 Q HN 0.341 nan 8.270 nan 0.000 0.593 161 G N 0.472 109.311 108.800 0.065 0.000 2.367 161 G HA2 0.338 4.298 3.960 0.000 0.000 0.272 161 G HA3 0.338 4.298 3.960 0.000 0.000 0.272 161 G C -1.927 173.032 174.900 0.098 0.000 1.271 161 G CA -0.900 44.226 45.100 0.045 0.000 0.893 161 G HN 0.035 nan 8.290 nan 0.000 0.485 162 I N 0.612 121.248 120.570 0.111 0.000 2.619 162 I HA 0.644 4.815 4.170 0.000 0.000 0.292 162 I C 0.062 176.358 176.117 0.298 0.000 1.100 162 I CA -0.990 60.397 61.300 0.146 0.000 1.043 162 I CB 2.331 40.214 38.000 -0.196 0.000 1.239 162 I HN 0.864 nan 8.210 nan 0.000 0.420 163 A N 7.178 130.177 122.820 0.298 0.000 2.303 163 A HA 0.780 5.101 4.320 0.000 0.000 0.320 163 A C -0.674 176.989 177.584 0.133 0.000 1.192 163 A CA -0.418 51.679 52.037 0.101 0.000 0.821 163 A CB 0.540 19.520 19.000 -0.034 0.000 1.188 163 A HN 0.661 nan 8.150 nan 0.000 0.492 164 I N 2.811 123.490 120.570 0.181 0.000 2.304 164 I HA 0.390 4.560 4.170 0.000 0.000 0.291 164 I C 0.883 177.100 176.117 0.167 0.000 1.018 164 I CA -0.092 61.298 61.300 0.151 0.000 1.260 164 I CB 1.662 39.706 38.000 0.074 0.000 1.390 164 I HN 0.711 nan 8.210 nan 0.000 0.475 165 G N 7.623 116.478 108.800 0.091 0.000 2.335 165 G HA2 0.702 4.663 3.960 0.000 0.000 0.314 165 G HA3 0.702 4.663 3.960 0.000 0.000 0.314 165 G C -0.691 174.255 174.900 0.077 0.000 1.129 165 G CA -0.348 44.796 45.100 0.073 0.000 0.912 165 G HN 0.507 nan 8.290 nan 0.000 0.443 166 I N 1.897 122.540 120.570 0.122 0.000 2.418 166 I HA 0.304 4.475 4.170 0.000 0.000 0.287 166 I C -0.277 175.856 176.117 0.026 0.000 1.008 166 I CA -0.446 60.908 61.300 0.091 0.000 1.104 166 I CB 2.520 40.713 38.000 0.322 0.000 1.264 166 I HN 0.276 nan 8.210 nan 0.000 0.438 167 T N 6.110 120.614 114.554 -0.082 0.000 2.807 167 T HA 0.444 4.795 4.350 0.000 0.000 0.279 167 T C -0.603 174.067 174.700 -0.050 0.000 0.993 167 T CA -0.793 61.271 62.100 -0.061 0.000 0.970 167 T CB 0.928 69.757 68.868 -0.066 0.000 0.950 167 T HN 0.713 nan 8.240 nan 0.000 0.441 168 N N 1.404 120.098 118.700 -0.009 0.000 2.357 168 N HA 0.204 4.944 4.740 0.000 0.000 0.284 168 N C -1.457 174.045 175.510 -0.013 0.000 1.236 168 N CA -0.711 52.349 53.050 0.018 0.000 0.774 168 N CB 1.496 40.001 38.487 0.031 0.000 1.534 168 N HN 0.473 nan 8.380 nan 0.000 0.478 169 H N 0.530 119.572 119.070 -0.046 0.000 2.548 169 H HA 0.073 4.630 4.556 0.000 0.000 0.331 169 H C 0.647 175.953 175.328 -0.037 0.000 1.093 169 H CA 0.298 56.341 56.048 -0.008 0.000 1.367 169 H CB 0.816 30.591 29.762 0.021 0.000 1.455 169 H HN 0.679 nan 8.280 nan 0.000 0.519 170 H N 3.926 122.914 119.070 -0.136 0.000 2.456 170 H HA -0.100 4.456 4.556 0.000 0.000 0.296 170 H C 1.816 177.128 175.328 -0.027 0.000 1.079 170 H CA 1.218 57.139 56.048 -0.211 0.000 1.322 170 H CB -0.184 29.282 29.762 -0.494 0.000 1.388 170 H HN 0.545 nan 8.280 nan 0.000 0.538 171 C N 0.348 119.954 119.300 0.510 0.000 2.419 171 C HA -0.119 4.341 4.460 0.000 0.000 0.281 171 C C 2.913 177.970 174.990 0.112 0.000 1.336 171 C CA 0.630 59.832 59.018 0.307 0.000 1.770 171 C CB -1.283 26.575 27.740 0.197 0.000 1.929 171 C HN 0.483 nan 8.230 nan 0.000 0.509 172 L N 0.930 122.175 121.223 0.037 0.000 2.042 172 L HA 0.191 4.532 4.340 0.000 0.000 0.210 172 L C 1.032 177.787 176.870 -0.192 0.000 1.076 172 L CA 2.441 57.208 54.840 -0.123 0.000 0.749 172 L CB -0.759 41.109 42.059 -0.317 0.000 0.893 172 L HN 0.452 nan 8.230 nan 0.000 0.432 173 G N -2.013 106.677 108.800 -0.184 0.000 2.316 173 G HA2 0.336 4.296 3.960 0.000 0.000 0.296 173 G HA3 0.336 4.296 3.960 0.000 0.000 0.296 173 G C -1.852 172.937 174.900 -0.184 0.000 1.399 173 G CA -0.179 44.776 45.100 -0.241 0.000 0.833 173 G HN 0.333 nan 8.290 nan 0.000 0.565 174 D N -0.475 119.847 120.400 -0.130 0.000 2.511 174 D HA 0.624 5.264 4.640 0.000 0.000 0.276 174 D C 1.814 178.069 176.300 -0.075 0.000 1.220 174 D CA 0.303 54.238 54.000 -0.108 0.000 1.077 174 D CB 0.447 41.261 40.800 0.024 0.000 1.126 174 D HN 0.878 nan 8.370 nan 0.000 0.583 175 A N -0.283 122.527 122.820 -0.015 0.000 1.917 175 A HA -0.226 4.094 4.320 0.000 0.000 0.219 175 A C 2.182 179.924 177.584 0.262 0.000 1.182 175 A CA 2.619 54.748 52.037 0.153 0.000 0.633 175 A CB -1.228 17.874 19.000 0.170 0.000 0.819 175 A HN 0.492 nan 8.150 nan 0.000 0.448 176 S N -1.206 114.572 115.700 0.130 0.000 2.368 176 S HA -0.139 4.331 4.470 0.000 0.000 0.225 176 S C 2.052 176.754 174.600 0.169 0.000 1.030 176 S CA 2.149 60.426 58.200 0.129 0.000 0.999 176 S CB -0.576 62.654 63.200 0.049 0.000 0.844 176 S HN 0.650 nan 8.310 nan 0.000 0.459 177 T N 1.935 116.526 114.554 0.062 0.000 2.777 177 T HA -0.007 4.344 4.350 0.000 0.000 0.266 177 T C 1.959 176.789 174.700 0.216 0.000 1.040 177 T CA 1.002 63.101 62.100 -0.002 0.000 1.141 177 T CB -0.206 68.453 68.868 -0.348 0.000 0.868 177 T HN 0.379 nan 8.240 nan 0.000 0.444 178 R N -0.172 120.495 120.500 0.277 0.000 2.081 178 R HA -0.025 4.315 4.340 0.000 0.000 0.235 178 R C 2.214 178.817 176.300 0.505 0.000 1.131 178 R CA 1.277 57.637 56.100 0.433 0.000 0.960 178 R CB -0.504 30.030 30.300 0.390 0.000 0.856 178 R HN 0.354 nan 8.270 nan 0.000 0.436 179 F N 0.838 120.981 119.950 0.322 0.000 2.102 179 F HA -0.294 4.233 4.527 0.000 0.000 0.298 179 F C 2.517 178.327 175.800 0.017 0.000 1.105 179 F CA 1.442 59.478 58.000 0.060 0.000 1.239 179 F CB -0.697 38.165 39.000 -0.230 0.000 0.991 179 F HN 0.057 nan 8.300 nan 0.000 0.474 180 C N 0.204 119.552 119.300 0.080 0.000 2.432 180 C HA -0.219 4.241 4.460 0.000 0.000 0.277 180 C C 2.740 177.656 174.990 -0.123 0.000 1.249 180 C CA 1.283 60.323 59.018 0.036 0.000 1.725 180 C CB -1.861 26.034 27.740 0.257 0.000 2.028 180 C HN 0.614 nan 8.230 nan 0.000 0.477 181 F N 1.253 120.970 119.950 -0.389 0.000 2.069 181 F HA -0.088 4.440 4.527 0.001 0.000 0.298 181 F C 2.022 177.385 175.800 -0.730 0.000 1.113 181 F CA 2.019 59.345 58.000 -1.124 0.000 1.214 181 F CB -0.496 37.694 39.000 -1.350 0.000 0.978 181 F HN 0.176 nan 8.300 nan 0.000 0.474 182 L N 0.024 121.064 121.223 -0.305 0.000 2.093 182 L HA -0.206 4.134 4.340 0.000 0.000 0.208 182 L C 2.466 179.005 176.870 -0.552 0.000 1.085 182 L CA 1.333 55.996 54.840 -0.294 0.000 0.755 182 L CB -0.669 41.390 42.059 0.001 0.000 0.904 182 L HN 0.102 nan 8.230 nan 0.000 0.435 183 K N 0.098 120.131 120.400 -0.613 0.000 2.032 183 K HA -0.208 4.112 4.320 0.000 0.000 0.209 183 K C 2.232 178.539 176.600 -0.488 0.000 1.048 183 K CA 1.630 57.574 56.287 -0.571 0.000 0.927 183 K CB -0.280 31.891 32.500 -0.549 0.000 0.712 183 K HN 0.304 nan 8.250 nan 0.000 0.441 184 A N 0.796 123.271 122.820 -0.575 0.000 1.873 184 A HA -0.190 4.131 4.320 0.000 0.000 0.215 184 A C 1.906 179.098 177.584 -0.655 0.000 1.186 184 A CA 1.281 52.868 52.037 -0.750 0.000 0.616 184 A CB -0.863 17.450 19.000 -1.144 0.000 0.823 184 A HN 0.568 nan 8.150 nan 0.000 0.442 185 W N 2.021 122.735 121.300 -0.976 0.000 2.355 185 W HA -0.209 4.451 4.660 0.000 0.000 0.309 185 W C 2.583 178.760 176.519 -0.571 0.000 1.206 185 W CA 2.957 59.834 57.345 -0.779 0.000 1.284 185 W CB -1.135 27.806 29.460 -0.865 0.000 1.145 185 W HN 0.465 nan 8.180 nan 0.000 0.502 186 T N -1.940 112.182 114.554 -0.720 0.000 2.746 186 T HA -0.228 4.122 4.350 0.000 0.000 0.267 186 T C 2.186 176.566 174.700 -0.533 0.000 1.039 186 T CA 2.222 63.758 62.100 -0.941 0.000 1.142 186 T CB -1.176 66.992 68.868 -1.167 0.000 0.866 186 T HN 0.176 nan 8.240 nan 0.000 0.444 187 S N 1.409 116.870 115.700 -0.398 0.000 2.359 187 S HA -0.083 4.387 4.470 0.000 0.000 0.224 187 S C 2.094 176.581 174.600 -0.188 0.000 1.035 187 S CA 1.277 59.331 58.200 -0.243 0.000 1.018 187 S CB -0.765 62.345 63.200 -0.151 0.000 0.876 187 S HN 0.598 nan 8.310 nan 0.000 0.448 188 I N 1.578 122.035 120.570 -0.188 0.000 2.286 188 I HA -0.130 4.040 4.170 0.000 0.000 0.248 188 I C 2.861 178.911 176.117 -0.112 0.000 1.115 188 I CA 1.071 62.302 61.300 -0.115 0.000 1.392 188 I CB -0.523 37.421 38.000 -0.094 0.000 1.065 188 I HN 0.449 nan 8.210 nan 0.000 0.418 189 A N 0.574 123.306 122.820 -0.146 0.000 1.855 189 A HA -0.174 4.146 4.320 0.000 0.000 0.215 189 A C 2.422 179.887 177.584 -0.198 0.000 1.191 189 A CA 1.246 53.188 52.037 -0.158 0.000 0.613 189 A CB -0.561 18.305 19.000 -0.224 0.000 0.829 189 A HN 0.236 nan 8.150 nan 0.000 0.442 190 R N 0.298 120.646 120.500 -0.253 0.000 2.105 190 R HA -0.111 4.230 4.340 0.000 0.000 0.239 190 R C 1.630 177.845 176.300 -0.142 0.000 1.135 190 R CA 1.596 57.563 56.100 -0.221 0.000 0.967 190 R CB -0.267 29.895 30.300 -0.230 0.000 0.861 190 R HN 0.652 nan 8.270 nan 0.000 0.442 191 S N -0.934 114.692 115.700 -0.124 0.000 2.602 191 S HA 0.195 4.665 4.470 0.000 0.000 0.246 191 S C 0.729 175.284 174.600 -0.075 0.000 1.009 191 S CA 0.125 58.274 58.200 -0.085 0.000 1.052 191 S CB 0.732 63.889 63.200 -0.071 0.000 0.778 191 S HN 0.461 nan 8.310 nan 0.000 0.455 192 G N 2.154 110.904 108.800 -0.083 0.000 2.272 192 G HA2 -0.283 3.678 3.960 0.000 0.000 0.280 192 G HA3 -0.283 3.678 3.960 0.000 0.000 0.280 192 G C 0.014 174.849 174.900 -0.109 0.000 1.067 192 G CA -0.307 44.751 45.100 -0.070 0.000 0.902 192 G HN 0.768 nan 8.290 nan 0.000 0.500 193 N N -1.160 117.450 118.700 -0.149 0.000 2.726 193 N HA -0.167 4.574 4.740 0.000 0.000 0.253 193 N C -0.473 174.891 175.510 -0.243 0.000 1.059 193 N CA 1.624 54.506 53.050 -0.279 0.000 0.701 193 N CB -1.283 36.860 38.487 -0.574 0.000 0.899 193 N HN 0.953 nan 8.380 nan 0.000 0.548 194 N N 0.935 119.564 118.700 -0.118 0.000 2.425 194 N HA 0.196 4.937 4.740 0.000 0.000 0.289 194 N C -0.500 175.008 175.510 -0.003 0.000 1.074 194 N CA -0.551 52.468 53.050 -0.050 0.000 0.905 194 N CB 1.131 39.594 38.487 -0.040 0.000 1.586 194 N HN 0.109 nan 8.380 nan 0.000 0.490 195 D N 1.625 122.060 120.400 0.058 0.000 2.342 195 D HA 0.021 4.661 4.640 0.000 0.000 0.221 195 D C 0.969 177.331 176.300 0.104 0.000 1.101 195 D CA 0.010 54.087 54.000 0.130 0.000 0.837 195 D CB 0.300 41.255 40.800 0.259 0.000 0.938 195 D HN 0.744 nan 8.370 nan 0.000 0.508 196 E N 0.706 120.934 120.200 0.047 0.000 2.023 196 E HA -0.261 4.089 4.350 0.000 0.000 0.196 196 E C 1.738 178.330 176.600 -0.012 0.000 1.003 196 E CA 1.685 58.091 56.400 0.011 0.000 0.809 196 E CB -0.111 29.590 29.700 0.002 0.000 0.755 196 E HN 0.161 nan 8.360 nan 0.000 0.449 197 S N -0.941 114.757 115.700 -0.003 0.000 2.399 197 S HA -0.167 4.303 4.470 0.000 0.000 0.231 197 S C 1.731 176.325 174.600 -0.010 0.000 1.022 197 S CA 1.150 59.340 58.200 -0.017 0.000 0.983 197 S CB -0.518 62.671 63.200 -0.019 0.000 0.803 197 S HN 0.479 nan 8.310 nan 0.000 0.480 198 F N 1.975 121.856 119.950 -0.115 0.000 2.113 198 F HA 0.135 4.663 4.527 0.001 0.000 0.297 198 F C 1.717 177.426 175.800 -0.151 0.000 1.103 198 F CA 1.313 59.228 58.000 -0.142 0.000 1.248 198 F CB -0.486 38.412 39.000 -0.170 0.000 0.999 198 F HN 0.179 nan 8.300 nan 0.000 0.475 199 L N -0.089 120.892 121.223 -0.403 0.000 2.201 199 L HA -0.121 4.219 4.340 0.000 0.000 0.212 199 L C 2.611 179.285 176.870 -0.327 0.000 1.105 199 L CA 1.000 55.558 54.840 -0.471 0.000 0.775 199 L CB -0.930 40.998 42.059 -0.218 0.000 0.913 199 L HN 0.325 nan 8.230 nan 0.000 0.440 200 A N -0.270 122.418 122.820 -0.219 0.000 1.911 200 A HA -0.029 4.292 4.320 0.000 0.000 0.212 200 A C 1.856 179.347 177.584 -0.155 0.000 1.189 200 A CA 0.962 52.908 52.037 -0.152 0.000 0.639 200 A CB -0.055 18.888 19.000 -0.094 0.000 0.839 200 A HN 0.381 nan 8.150 nan 0.000 0.449 201 N N -0.534 118.070 118.700 -0.159 0.000 2.317 201 N HA 0.124 4.864 4.740 0.000 0.000 0.199 201 N C 0.990 176.417 175.510 -0.139 0.000 1.145 201 N CA 0.709 53.686 53.050 -0.122 0.000 0.882 201 N CB -0.081 38.361 38.487 -0.076 0.000 1.113 201 N HN 0.350 nan 8.380 nan 0.000 0.486 202 G N 0.324 108.995 108.800 -0.215 0.000 2.634 202 G HA2 0.286 4.246 3.960 0.000 0.000 0.255 202 G HA3 0.286 4.246 3.960 0.000 0.000 0.255 202 G C -0.423 174.346 174.900 -0.219 0.000 1.205 202 G CA -0.012 44.991 45.100 -0.162 0.000 0.884 202 G HN -0.040 nan 8.290 nan 0.000 0.549 203 T N 1.614 116.154 114.554 -0.023 0.000 2.727 203 T HA 0.342 4.693 4.350 0.000 0.000 0.298 203 T C 0.492 175.238 174.700 0.077 0.000 0.942 203 T CA -0.179 61.921 62.100 -0.001 0.000 0.997 203 T CB 0.444 69.349 68.868 0.061 0.000 0.917 203 T HN 0.375 nan 8.240 nan 0.000 0.487 204 R N 3.921 124.370 120.500 -0.085 0.000 2.410 204 R HA 0.357 4.697 4.340 0.000 0.000 0.288 204 R C -2.345 173.884 176.300 -0.117 0.000 1.051 204 R CA -1.957 54.100 56.100 -0.072 0.000 1.021 204 R CB 0.391 30.567 30.300 -0.207 0.000 1.032 204 R HN 0.395 nan 8.270 nan 0.000 0.481 205 P HA 0.043 nan 4.420 nan 0.000 0.271 205 P C -0.686 176.278 177.300 -0.561 0.000 1.216 205 P CA 0.155 62.996 63.100 -0.432 0.000 0.776 205 P CB 0.670 31.888 31.700 -0.803 0.000 0.881 206 L N 3.804 124.800 121.223 -0.379 0.000 2.262 206 L HA 0.254 4.595 4.340 0.000 0.000 0.288 206 L C 0.652 177.351 176.870 -0.285 0.000 1.035 206 L CA -0.607 54.078 54.840 -0.258 0.000 0.820 206 L CB 0.576 42.613 42.059 -0.038 0.000 1.204 206 L HN 0.378 nan 8.230 nan 0.000 0.424 207 Y N -0.623 119.660 120.300 -0.029 0.000 2.466 207 Y HA 0.062 4.613 4.550 0.000 0.000 0.272 207 Y C 0.671 176.589 175.900 0.030 0.000 1.169 207 Y CA -0.804 57.266 58.100 -0.049 0.000 1.285 207 Y CB -0.187 38.247 38.460 -0.044 0.000 1.078 207 Y HN 0.508 nan 8.280 nan 0.000 0.523 208 D N 1.669 122.178 120.400 0.182 0.000 2.531 208 D HA -0.039 4.601 4.640 0.000 0.000 0.239 208 D C 0.328 176.770 176.300 0.236 0.000 1.144 208 D CA 0.342 54.447 54.000 0.175 0.000 0.869 208 D CB 0.563 41.446 40.800 0.137 0.000 1.160 208 D HN -0.018 nan 8.370 nan 0.000 0.484 209 R N 3.605 124.224 120.500 0.198 0.000 2.893 209 R HA 0.118 4.458 4.340 0.000 0.000 0.243 209 R C 0.904 177.310 176.300 0.177 0.000 1.481 209 R CA -0.071 56.163 56.100 0.224 0.000 1.250 209 R CB -0.754 29.644 30.300 0.165 0.000 1.213 209 R HN 0.567 nan 8.270 nan 0.000 0.609 210 I N -1.880 118.814 120.570 0.205 0.000 3.956 210 I HA 0.291 4.462 4.170 0.000 0.000 0.333 210 I C 0.278 176.403 176.117 0.014 0.000 1.302 210 I CA 0.087 61.435 61.300 0.081 0.000 1.122 210 I CB 0.370 38.410 38.000 0.067 0.000 1.013 210 I HN 0.085 nan 8.210 nan 0.000 0.405 211 I N 2.897 123.497 120.570 0.050 0.000 2.330 211 I HA 0.289 4.460 4.170 0.000 0.000 0.286 211 I C -0.128 176.051 176.117 0.104 0.000 1.025 211 I CA -0.204 61.161 61.300 0.108 0.000 1.197 211 I CB 1.098 39.191 38.000 0.155 0.000 1.358 211 I HN 0.106 nan 8.210 nan 0.000 0.467 212 K N 6.751 127.066 120.400 -0.142 0.000 2.540 212 K HA 0.361 4.682 4.320 0.000 0.000 0.218 212 K C -1.548 174.757 176.600 -0.492 0.000 1.017 212 K CA -0.464 55.702 56.287 -0.201 0.000 1.029 212 K CB 0.441 32.840 32.500 -0.167 0.000 1.348 212 K HN 0.429 nan 8.250 nan 0.000 0.508 213 Y N 3.301 123.674 120.300 0.123 0.000 2.511 213 Y HA 0.221 4.771 4.550 0.001 0.000 0.356 213 Y C -1.816 174.109 175.900 0.041 0.000 1.002 213 Y CA -1.934 56.190 58.100 0.039 0.000 1.127 213 Y CB 1.105 39.529 38.460 -0.061 0.000 1.137 213 Y HN 0.487 nan 8.280 nan 0.000 0.652 214 P HA -0.183 nan 4.420 nan 0.000 0.220 214 P C 1.451 178.811 177.300 0.100 0.000 1.148 214 P CA 1.526 64.704 63.100 0.131 0.000 0.803 214 P CB 0.399 32.149 31.700 0.084 0.000 0.782 215 M N -1.376 118.267 119.600 0.071 0.000 2.156 215 M HA -0.048 4.432 4.480 0.000 0.000 0.264 215 M C 2.184 178.497 176.300 0.022 0.000 1.067 215 M CA 1.125 56.448 55.300 0.038 0.000 1.131 215 M CB -1.829 30.785 32.600 0.024 0.000 1.368 215 M HN -0.048 nan 8.290 nan 0.000 0.416 216 L N 0.866 122.063 121.223 -0.044 0.000 2.046 216 L HA -0.205 4.136 4.340 0.000 0.000 0.208 216 L C 2.018 178.921 176.870 0.055 0.000 1.077 216 L CA 1.750 56.489 54.840 -0.169 0.000 0.747 216 L CB -0.948 40.628 42.059 -0.804 0.000 0.896 216 L HN 0.235 nan 8.230 nan 0.000 0.432 217 D N -0.675 119.831 120.400 0.176 0.000 2.126 217 D HA -0.234 4.406 4.640 0.000 0.000 0.190 217 D C 2.193 178.622 176.300 0.216 0.000 1.001 217 D CA 1.196 55.420 54.000 0.374 0.000 0.841 217 D CB -0.037 41.009 40.800 0.409 0.000 0.949 217 D HN 0.207 nan 8.370 nan 0.000 0.446 218 E N 0.084 120.352 120.200 0.112 0.000 2.110 218 E HA -0.032 4.318 4.350 0.000 0.000 0.193 218 E C 1.877 178.507 176.600 0.049 0.000 0.988 218 E CA 1.144 57.565 56.400 0.036 0.000 0.804 218 E CB -0.362 29.351 29.700 0.022 0.000 0.745 218 E HN 0.226 nan 8.360 nan 0.000 0.458 219 A N -0.795 122.084 122.820 0.099 0.000 1.929 219 A HA -0.145 4.176 4.320 0.000 0.000 0.216 219 A C 1.908 179.551 177.584 0.099 0.000 1.176 219 A CA 1.144 53.228 52.037 0.079 0.000 0.628 219 A CB -0.723 18.317 19.000 0.068 0.000 0.816 219 A HN 0.319 nan 8.150 nan 0.000 0.444 220 Y N -0.100 120.225 120.300 0.041 0.000 2.263 220 Y HA -0.028 4.523 4.550 0.001 0.000 0.292 220 Y C 2.150 178.070 175.900 0.034 0.000 1.130 220 Y CA 1.101 59.258 58.100 0.095 0.000 1.179 220 Y CB -0.319 38.297 38.460 0.261 0.000 0.998 220 Y HN 0.182 nan 8.280 nan 0.000 0.532 221 L N -0.336 120.949 121.223 0.103 0.000 2.056 221 L HA -0.235 4.105 4.340 0.000 0.000 0.207 221 L C 2.327 179.163 176.870 -0.057 0.000 1.078 221 L CA 1.385 56.178 54.840 -0.078 0.000 0.749 221 L CB -0.415 41.480 42.059 -0.274 0.000 0.901 221 L HN 0.145 nan 8.230 nan 0.000 0.433 222 K N -0.360 120.016 120.400 -0.040 0.000 2.032 222 K HA -0.228 4.093 4.320 0.000 0.000 0.209 222 K C 2.229 178.799 176.600 -0.050 0.000 1.048 222 K CA 1.167 57.430 56.287 -0.040 0.000 0.927 222 K CB -0.291 32.188 32.500 -0.034 0.000 0.712 222 K HN 0.204 nan 8.250 nan 0.000 0.441 223 R N 0.837 121.293 120.500 -0.073 0.000 2.091 223 R HA -0.117 4.224 4.340 0.000 0.000 0.238 223 R C 1.744 177.986 176.300 -0.098 0.000 1.136 223 R CA 1.569 57.602 56.100 -0.112 0.000 0.959 223 R CB -0.182 29.999 30.300 -0.199 0.000 0.856 223 R HN 0.180 nan 8.270 nan 0.000 0.437 224 A N 0.984 123.760 122.820 -0.073 0.000 2.276 224 A HA 0.065 4.386 4.320 0.000 0.000 0.212 224 A C -0.176 177.418 177.584 0.017 0.000 1.230 224 A CA -0.019 51.991 52.037 -0.044 0.000 0.844 224 A CB -0.119 18.863 19.000 -0.030 0.000 0.860 224 A HN 0.356 nan 8.150 nan 0.000 0.486 225 K N -1.091 119.311 120.400 0.002 0.000 4.040 225 K HA -0.148 4.172 4.320 0.000 0.000 0.279 225 K C 0.550 177.198 176.600 0.079 0.000 0.890 225 K CA 0.502 56.807 56.287 0.030 0.000 0.782 225 K CB -1.732 30.789 32.500 0.035 0.000 1.613 225 K HN 0.396 nan 8.250 nan 0.000 0.440 226 V N 1.380 121.313 119.914 0.031 0.000 2.809 226 V HA -0.212 3.908 4.120 0.000 0.000 0.256 226 V C 2.431 178.575 176.094 0.084 0.000 1.080 226 V CA 2.099 64.416 62.300 0.028 0.000 1.102 226 V CB -0.180 31.587 31.823 -0.094 0.000 0.705 226 V HN 0.656 nan 8.190 nan 0.000 0.475 227 E N 1.183 121.419 120.200 0.059 0.000 2.150 227 E HA -0.161 4.189 4.350 0.000 0.000 0.193 227 E C 1.904 178.551 176.600 0.078 0.000 0.985 227 E CA 1.668 58.103 56.400 0.057 0.000 0.814 227 E CB -0.550 29.169 29.700 0.030 0.000 0.752 227 E HN 0.769 nan 8.360 nan 0.000 0.466 228 S N -0.759 114.996 115.700 0.091 0.000 2.554 228 S HA 0.113 4.584 4.470 0.000 0.000 0.226 228 S C 1.366 176.034 174.600 0.114 0.000 0.980 228 S CA -0.576 57.672 58.200 0.080 0.000 0.939 228 S CB -0.594 62.634 63.200 0.046 0.000 0.832 228 S HN 0.236 nan 8.310 nan 0.000 0.486 229 F N 4.273 124.237 119.950 0.023 0.000 2.095 229 F HA -0.157 4.370 4.527 0.001 0.000 0.298 229 F C 2.035 177.876 175.800 0.068 0.000 1.104 229 F CA 2.004 60.029 58.000 0.043 0.000 1.232 229 F CB -0.575 38.434 39.000 0.015 0.000 0.987 229 F HN 0.228 nan 8.300 nan 0.000 0.475 230 N N 0.364 119.164 118.700 0.167 0.000 2.094 230 N HA -0.289 4.451 4.740 0.000 0.000 0.191 230 N C 1.892 177.400 175.510 -0.005 0.000 1.023 230 N CA 1.839 54.935 53.050 0.078 0.000 0.857 230 N CB -0.756 37.796 38.487 0.109 0.000 1.013 230 N HN 0.607 nan 8.380 nan 0.000 0.426 231 E N 1.072 121.272 120.200 0.000 0.000 2.158 231 E HA -0.141 4.209 4.350 0.000 0.000 0.191 231 E C 0.623 177.193 176.600 -0.050 0.000 0.982 231 E CA 1.024 57.415 56.400 -0.015 0.000 0.823 231 E CB 0.133 29.834 29.700 0.002 0.000 0.766 231 E HN 0.153 nan 8.360 nan 0.000 0.468 232 D N -0.329 120.022 120.400 -0.081 0.000 2.213 232 D HA -0.060 4.581 4.640 0.000 0.000 0.205 232 D C -0.112 176.085 176.300 -0.172 0.000 0.961 232 D CA 0.424 54.360 54.000 -0.107 0.000 0.853 232 D CB -0.206 40.544 40.800 -0.084 0.000 0.967 232 D HN 0.200 nan 8.370 nan 0.000 0.496 233 Y N 1.932 121.983 120.300 -0.415 0.000 2.544 233 Y HA 0.263 4.813 4.550 0.001 0.000 0.330 233 Y C -0.105 175.657 175.900 -0.229 0.000 1.136 233 Y CA -0.690 57.130 58.100 -0.466 0.000 1.417 233 Y CB 0.341 38.310 38.460 -0.818 0.000 1.229 233 Y HN -0.219 nan 8.280 nan 0.000 0.532 234 V N 2.922 122.245 119.914 -0.986 0.000 3.007 234 V HA 0.614 4.735 4.120 0.000 0.000 0.311 234 V C -0.166 175.422 176.094 -0.844 0.000 1.120 234 V CA -0.514 61.353 62.300 -0.720 0.000 0.980 234 V CB 1.254 32.874 31.823 -0.339 0.000 1.033 234 V HN 0.899 nan 8.190 nan 0.000 0.429 235 T N 0.593 114.857 114.554 -0.483 0.000 2.900 235 T HA 0.427 4.777 4.350 0.000 0.000 0.307 235 T C 0.014 174.609 174.700 -0.176 0.000 1.065 235 T CA -0.074 61.866 62.100 -0.266 0.000 1.105 235 T CB 0.904 69.707 68.868 -0.108 0.000 0.979 235 T HN 0.921 nan 8.240 nan 0.000 0.544 236 Q N 1.137 120.882 119.800 -0.092 0.000 2.805 236 Q HA 0.257 4.597 4.340 0.000 0.000 0.360 236 Q C -0.808 175.177 176.000 -0.025 0.000 0.832 236 Q CA -0.320 55.458 55.803 -0.042 0.000 1.020 236 Q CB 1.095 29.832 28.738 -0.000 0.000 1.444 236 Q HN 0.725 nan 8.270 nan 0.000 0.391 237 S N 0.810 116.480 115.700 -0.051 0.000 2.565 237 S HA 0.359 4.829 4.470 0.000 0.000 0.274 237 S C 0.174 174.693 174.600 -0.136 0.000 1.309 237 S CA -0.500 57.657 58.200 -0.072 0.000 1.043 237 S CB 0.870 64.037 63.200 -0.055 0.000 0.939 237 S HN 0.395 nan 8.310 nan 0.000 0.504 238 L N 2.530 123.609 121.223 -0.239 0.000 2.416 238 L HA 0.512 4.852 4.340 0.000 0.000 0.272 238 L C 0.339 176.882 176.870 -0.545 0.000 1.161 238 L CA -0.056 54.455 54.840 -0.548 0.000 0.845 238 L CB 0.422 41.903 42.059 -0.964 0.000 1.119 238 L HN 0.770 nan 8.230 nan 0.000 0.464 239 A N 2.490 125.060 122.820 -0.418 0.000 2.488 239 A HA 0.729 5.049 4.320 0.000 0.000 0.298 239 A C -0.098 177.558 177.584 0.121 0.000 1.044 239 A CA -0.148 51.850 52.037 -0.065 0.000 0.693 239 A CB 1.281 20.262 19.000 -0.032 0.000 1.272 239 A HN 0.723 nan 8.150 nan 0.000 0.402 240 G N 1.068 110.048 108.800 0.299 0.000 2.553 240 G HA2 0.632 4.592 3.960 0.000 0.000 0.278 240 G HA3 0.632 4.592 3.960 0.000 0.000 0.278 240 G C -1.934 173.037 174.900 0.117 0.000 1.349 240 G CA -0.877 44.369 45.100 0.243 0.000 1.037 240 G HN 0.682 nan 8.290 nan 0.000 0.508 241 P HA 0.510 nan 4.420 nan 0.000 0.278 241 P C -0.874 176.481 177.300 0.091 0.000 1.258 241 P CA -0.357 62.794 63.100 0.085 0.000 0.811 241 P CB 1.866 33.596 31.700 0.050 0.000 1.063 242 S N -0.677 115.074 115.700 0.085 0.000 2.570 242 S HA 0.288 4.758 4.470 0.000 0.000 0.270 242 S C -0.000 174.632 174.600 0.054 0.000 1.149 242 S CA -0.552 57.696 58.200 0.080 0.000 0.837 242 S CB 1.157 64.432 63.200 0.125 0.000 1.124 242 S HN 0.605 nan 8.310 nan 0.000 0.465 243 D N 1.880 122.308 120.400 0.047 0.000 2.339 243 D HA 0.082 4.723 4.640 0.000 0.000 0.217 243 D C -0.043 176.280 176.300 0.038 0.000 1.050 243 D CA 0.068 54.091 54.000 0.038 0.000 0.856 243 D CB 0.063 40.884 40.800 0.034 0.000 0.922 243 D HN 0.403 nan 8.370 nan 0.000 0.518 244 K N 0.434 120.861 120.400 0.044 0.000 2.295 244 K HA 0.382 4.703 4.320 0.000 0.000 0.270 244 K C 0.045 176.663 176.600 0.030 0.000 1.011 244 K CA -0.140 56.171 56.287 0.039 0.000 0.953 244 K CB 1.429 33.959 32.500 0.049 0.000 0.956 244 K HN 0.093 nan 8.250 nan 0.000 0.477 245 L N 1.774 123.009 121.223 0.020 0.000 2.354 245 L HA 0.507 4.847 4.340 0.000 0.000 0.269 245 L C -0.245 176.615 176.870 -0.018 0.000 1.005 245 L CA -0.973 53.876 54.840 0.014 0.000 0.819 245 L CB 2.040 44.114 42.059 0.025 0.000 1.311 245 L HN 0.557 nan 8.230 nan 0.000 0.423 246 R N 1.975 122.451 120.500 -0.041 0.000 2.445 246 R HA 0.873 5.213 4.340 0.000 0.000 0.308 246 R C -1.330 174.886 176.300 -0.139 0.000 0.961 246 R CA -0.231 55.797 56.100 -0.121 0.000 0.862 246 R CB 1.810 31.963 30.300 -0.245 0.000 1.144 246 R HN 0.783 nan 8.270 nan 0.000 0.447 247 A N 2.321 125.028 122.820 -0.188 0.000 2.556 247 A HA 0.623 4.944 4.320 0.000 0.000 0.294 247 A C -1.254 176.037 177.584 -0.487 0.000 1.091 247 A CA -0.732 51.087 52.037 -0.362 0.000 0.704 247 A CB 2.249 20.974 19.000 -0.457 0.000 1.300 247 A HN 0.639 nan 8.150 nan 0.000 0.406 248 T N 1.253 115.419 114.554 -0.646 0.000 2.792 248 T HA 0.635 4.985 4.350 0.000 0.000 0.280 248 T C -1.198 173.052 174.700 -0.750 0.000 0.990 248 T CA 0.123 61.917 62.100 -0.510 0.000 0.960 248 T CB 0.232 68.938 68.868 -0.270 0.000 0.939 248 T HN 0.325 nan 8.240 nan 0.000 0.439 249 F N 2.885 122.684 119.950 -0.252 0.000 2.458 249 F HA 0.559 5.086 4.527 0.000 0.000 0.336 249 F C 0.149 175.858 175.800 -0.153 0.000 1.114 249 F CA -1.367 56.372 58.000 -0.435 0.000 0.987 249 F CB 1.142 39.516 39.000 -1.043 0.000 1.130 249 F HN 0.251 nan 8.300 nan 0.000 0.458 250 I N 4.852 125.515 120.570 0.155 0.000 2.354 250 I HA 0.312 4.482 4.170 0.000 0.000 0.292 250 I C -0.504 175.806 176.117 0.322 0.000 0.989 250 I CA -0.561 60.851 61.300 0.186 0.000 1.188 250 I CB 1.472 39.523 38.000 0.086 0.000 1.342 250 I HN 0.493 nan 8.210 nan 0.000 0.457 251 L N 6.256 127.618 121.223 0.233 0.000 2.295 251 L HA 0.271 4.612 4.340 0.000 0.000 0.281 251 L C 0.754 177.659 176.870 0.060 0.000 1.018 251 L CA -0.498 54.422 54.840 0.133 0.000 0.841 251 L CB 1.529 43.661 42.059 0.122 0.000 1.218 251 L HN 0.686 nan 8.230 nan 0.000 0.424 252 T N -1.192 113.374 114.554 0.021 0.000 2.860 252 T HA 0.117 4.467 4.350 0.000 0.000 0.299 252 T C 1.266 175.962 174.700 -0.008 0.000 1.045 252 T CA -0.446 61.656 62.100 0.004 0.000 1.071 252 T CB 1.371 70.234 68.868 -0.008 0.000 0.985 252 T HN 0.623 nan 8.240 nan 0.000 0.537 253 R N 1.024 121.523 120.500 -0.002 0.000 2.119 253 R HA -0.200 4.140 4.340 0.000 0.000 0.246 253 R C 2.455 178.744 176.300 -0.017 0.000 1.146 253 R CA 1.856 57.954 56.100 -0.003 0.000 0.962 253 R CB -1.083 29.216 30.300 -0.001 0.000 0.863 253 R HN 0.877 nan 8.270 nan 0.000 0.442 254 A N -0.005 122.799 122.820 -0.025 0.000 1.898 254 A HA -0.092 4.229 4.320 0.000 0.000 0.216 254 A C 2.296 179.846 177.584 -0.057 0.000 1.181 254 A CA 1.527 53.543 52.037 -0.035 0.000 0.620 254 A CB -0.491 18.489 19.000 -0.033 0.000 0.819 254 A HN 0.233 nan 8.150 nan 0.000 0.442 255 V N 0.207 120.074 119.914 -0.079 0.000 2.358 255 V HA -0.257 3.863 4.120 0.000 0.000 0.246 255 V C 2.422 178.431 176.094 -0.142 0.000 1.047 255 V CA 1.975 64.192 62.300 -0.139 0.000 1.035 255 V CB -0.683 31.027 31.823 -0.188 0.000 0.658 255 V HN 0.565 nan 8.190 nan 0.000 0.452 256 I N 0.471 120.987 120.570 -0.089 0.000 2.163 256 I HA -0.252 3.919 4.170 0.000 0.000 0.243 256 I C 2.376 178.480 176.117 -0.022 0.000 1.085 256 I CA 1.581 62.851 61.300 -0.050 0.000 1.347 256 I CB -0.529 37.471 38.000 -0.001 0.000 1.044 256 I HN 0.350 nan 8.210 nan 0.000 0.408 257 N N 0.475 119.163 118.700 -0.020 0.000 2.166 257 N HA -0.184 4.557 4.740 0.000 0.000 0.186 257 N C 1.853 177.356 175.510 -0.012 0.000 1.019 257 N CA 1.162 54.208 53.050 -0.008 0.000 0.856 257 N CB -0.240 38.242 38.487 -0.009 0.000 0.993 257 N HN 0.500 nan 8.380 nan 0.000 0.426 258 Q N 0.429 120.206 119.800 -0.039 0.000 2.050 258 Q HA -0.012 4.328 4.340 0.000 0.000 0.202 258 Q C 2.226 178.210 176.000 -0.025 0.000 0.980 258 Q CA 0.870 56.646 55.803 -0.044 0.000 0.840 258 Q CB -0.113 28.577 28.738 -0.080 0.000 0.898 258 Q HN 0.341 nan 8.270 nan 0.000 0.424 259 L N 0.646 121.836 121.223 -0.055 0.000 2.046 259 L HA -0.217 4.123 4.340 0.000 0.000 0.208 259 L C 2.543 179.558 176.870 0.241 0.000 1.077 259 L CA 1.206 56.063 54.840 0.029 0.000 0.747 259 L CB -0.396 41.573 42.059 -0.150 0.000 0.896 259 L HN 0.156 nan 8.230 nan 0.000 0.432 260 K N -0.118 120.362 120.400 0.133 0.000 2.097 260 K HA -0.189 4.131 4.320 0.000 0.000 0.206 260 K C 1.647 178.288 176.600 0.068 0.000 1.049 260 K CA 1.512 57.862 56.287 0.105 0.000 0.933 260 K CB 0.021 32.557 32.500 0.059 0.000 0.717 260 K HN 0.291 nan 8.250 nan 0.000 0.442 261 D N 0.105 120.535 120.400 0.050 0.000 2.117 261 D HA -0.134 4.506 4.640 0.000 0.000 0.198 261 D C 1.979 178.302 176.300 0.040 0.000 0.982 261 D CA 0.844 54.862 54.000 0.030 0.000 0.828 261 D CB -0.050 40.759 40.800 0.015 0.000 0.967 261 D HN 0.053 nan 8.370 nan 0.000 0.464 262 R N 0.816 121.360 120.500 0.073 0.000 2.083 262 R HA -0.115 4.225 4.340 0.000 0.000 0.237 262 R C 2.191 178.531 176.300 0.066 0.000 1.137 262 R CA 0.960 57.119 56.100 0.097 0.000 0.951 262 R CB -0.705 29.712 30.300 0.195 0.000 0.851 262 R HN 0.028 nan 8.270 nan 0.000 0.434 263 V N 0.458 120.407 119.914 0.059 0.000 2.307 263 V HA -0.216 3.905 4.120 0.000 0.000 0.245 263 V C 2.273 178.349 176.094 -0.029 0.000 1.045 263 V CA 1.882 64.156 62.300 -0.044 0.000 1.024 263 V CB -0.459 31.309 31.823 -0.092 0.000 0.651 263 V HN 0.282 nan 8.190 nan 0.000 0.449 264 L N 0.103 121.323 121.223 -0.006 0.000 2.083 264 L HA -0.140 4.200 4.340 0.000 0.000 0.209 264 L C 2.661 179.524 176.870 -0.011 0.000 1.083 264 L CA 1.517 56.350 54.840 -0.011 0.000 0.752 264 L CB -0.744 41.311 42.059 -0.006 0.000 0.899 264 L HN 0.351 nan 8.230 nan 0.000 0.433 265 A N -0.543 122.274 122.820 -0.004 0.000 1.872 265 A HA -0.244 4.076 4.320 0.000 0.000 0.214 265 A C 2.256 179.834 177.584 -0.010 0.000 1.187 265 A CA 1.617 53.651 52.037 -0.005 0.000 0.614 265 A CB -0.462 18.540 19.000 0.002 0.000 0.826 265 A HN 0.439 nan 8.150 nan 0.000 0.442 266 Q N -0.851 118.940 119.800 -0.013 0.000 2.187 266 Q HA 0.098 4.438 4.340 0.000 0.000 0.199 266 Q C -0.147 175.834 176.000 -0.032 0.000 0.957 266 Q CA 0.775 56.565 55.803 -0.022 0.000 0.857 266 Q CB -0.016 28.706 28.738 -0.026 0.000 0.929 266 Q HN 0.574 nan 8.270 nan 0.000 0.453 267 L N 1.803 123.004 121.223 -0.037 0.000 2.495 267 L HA 0.351 4.691 4.340 0.000 0.000 0.248 267 L C -1.986 174.865 176.870 -0.031 0.000 1.229 267 L CA -1.349 53.468 54.840 -0.039 0.000 0.942 267 L CB 1.350 43.377 42.059 -0.053 0.000 1.242 267 L HN 0.037 nan 8.230 nan 0.000 0.484 268 P HA -0.067 nan 4.420 nan 0.000 0.233 268 P C 1.021 178.307 177.300 -0.024 0.000 1.167 268 P CA 0.898 63.985 63.100 -0.022 0.000 0.770 268 P CB 0.151 31.841 31.700 -0.018 0.000 0.837 269 T N -4.101 110.436 114.554 -0.027 0.000 3.129 269 T HA 0.209 4.559 4.350 0.000 0.000 0.267 269 T C 0.438 175.114 174.700 -0.039 0.000 1.018 269 T CA -0.542 61.539 62.100 -0.032 0.000 0.903 269 T CB -0.597 68.253 68.868 -0.030 0.000 1.067 269 T HN -0.157 nan 8.240 nan 0.000 0.549 270 L N 2.706 123.909 121.223 -0.033 0.000 2.562 270 L HA 0.261 4.601 4.340 0.000 0.000 0.271 270 L C 1.189 178.045 176.870 -0.023 0.000 1.167 270 L CA 0.445 55.269 54.840 -0.025 0.000 0.917 270 L CB 0.010 42.059 42.059 -0.016 0.000 1.187 270 L HN 0.232 nan 8.230 nan 0.000 0.482 271 E N 3.841 124.012 120.200 -0.048 0.000 2.347 271 E HA -0.129 4.222 4.350 0.000 0.000 0.196 271 E C -0.671 175.969 176.600 0.066 0.000 1.008 271 E CA 0.723 57.077 56.400 -0.077 0.000 0.852 271 E CB 0.195 29.692 29.700 -0.340 0.000 0.783 271 E HN 0.639 nan 8.360 nan 0.000 0.505 272 Y N -0.006 120.301 120.300 0.011 0.000 2.331 272 Y HA 0.319 4.869 4.550 0.001 0.000 0.326 272 Y C -1.435 174.499 175.900 0.057 0.000 1.020 272 Y CA -0.890 57.256 58.100 0.076 0.000 1.136 272 Y CB 1.321 39.871 38.460 0.150 0.000 1.157 272 Y HN -0.377 nan 8.280 nan 0.000 0.444 273 V N 5.226 125.112 119.914 -0.047 0.000 2.612 273 V HA 0.612 4.732 4.120 0.000 0.000 0.301 273 V C -0.900 175.155 176.094 -0.064 0.000 1.059 273 V CA -0.558 61.763 62.300 0.036 0.000 0.886 273 V CB 1.589 33.414 31.823 0.003 0.000 1.007 273 V HN 0.773 nan 8.190 nan 0.000 0.426 274 S N 2.155 117.914 115.700 0.099 0.000 2.661 274 S HA 0.534 5.004 4.470 0.000 0.000 0.285 274 S C 0.815 175.495 174.600 0.134 0.000 1.138 274 S CA -0.059 58.201 58.200 0.099 0.000 0.855 274 S CB 1.882 65.214 63.200 0.221 0.000 1.136 274 S HN 0.429 nan 8.310 nan 0.000 0.484 275 S N 0.191 115.965 115.700 0.122 0.000 2.374 275 S HA -0.081 4.390 4.470 0.000 0.000 0.227 275 S C 1.258 175.951 174.600 0.155 0.000 1.037 275 S CA 1.867 60.140 58.200 0.121 0.000 1.024 275 S CB -0.748 62.518 63.200 0.110 0.000 0.861 275 S HN 0.636 nan 8.310 nan 0.000 0.456 276 F N 2.661 122.634 119.950 0.038 0.000 2.113 276 F HA -0.136 4.392 4.527 0.000 0.000 0.297 276 F C 2.739 178.520 175.800 -0.032 0.000 1.103 276 F CA 1.839 59.832 58.000 -0.011 0.000 1.248 276 F CB -1.079 37.883 39.000 -0.063 0.000 0.999 276 F HN 0.302 nan 8.300 nan 0.000 0.475 277 T N -2.028 112.518 114.554 -0.012 0.000 2.788 277 T HA -0.146 4.204 4.350 0.000 0.000 0.268 277 T C 2.041 176.715 174.700 -0.044 0.000 1.044 277 T CA 1.563 63.613 62.100 -0.083 0.000 1.139 277 T CB -1.270 67.694 68.868 0.161 0.000 0.867 277 T HN 0.132 nan 8.240 nan 0.000 0.454 278 V N 2.140 122.087 119.914 0.054 0.000 2.358 278 V HA -0.030 4.090 4.120 0.000 0.000 0.246 278 V C 3.280 179.482 176.094 0.181 0.000 1.047 278 V CA 1.562 63.965 62.300 0.171 0.000 1.035 278 V CB -1.436 30.503 31.823 0.194 0.000 0.658 278 V HN 0.699 nan 8.190 nan 0.000 0.452 279 A N -1.000 121.851 122.820 0.052 0.000 1.883 279 A HA -0.283 4.038 4.320 0.000 0.000 0.217 279 A C 2.375 179.967 177.584 0.013 0.000 1.186 279 A CA 2.353 54.421 52.037 0.051 0.000 0.624 279 A CB -1.194 17.814 19.000 0.013 0.000 0.822 279 A HN 0.588 nan 8.150 nan 0.000 0.444 280 C N -1.180 117.989 119.300 -0.218 0.000 2.432 280 C HA 0.039 4.500 4.460 0.000 0.000 0.277 280 C C 3.345 178.191 174.990 -0.240 0.000 1.249 280 C CA 0.791 59.635 59.018 -0.291 0.000 1.725 280 C CB -1.402 26.054 27.740 -0.473 0.000 2.028 280 C HN 0.713 nan 8.230 nan 0.000 0.477 281 A N -0.615 122.186 122.820 -0.032 0.000 1.873 281 A HA -0.278 4.042 4.320 0.000 0.000 0.218 281 A C 2.019 179.766 177.584 0.270 0.000 1.193 281 A CA 2.160 54.279 52.037 0.136 0.000 0.629 281 A CB -1.124 17.951 19.000 0.125 0.000 0.826 281 A HN 0.664 nan 8.150 nan 0.000 0.447 282 Y N -0.415 120.030 120.300 0.243 0.000 2.114 282 Y HA -0.179 4.371 4.550 0.001 0.000 0.284 282 Y C 2.106 178.041 175.900 0.059 0.000 1.143 282 Y CA 1.903 60.050 58.100 0.080 0.000 1.135 282 Y CB -0.348 38.020 38.460 -0.153 0.000 0.980 282 Y HN 0.280 nan 8.280 nan 0.000 0.499 283 I N -0.282 120.353 120.570 0.108 0.000 2.315 283 I HA -0.274 3.897 4.170 0.000 0.000 0.248 283 I C 2.400 178.619 176.117 0.170 0.000 1.117 283 I CA 1.265 62.654 61.300 0.148 0.000 1.404 283 I CB -0.716 37.470 38.000 0.310 0.000 1.071 283 I HN 0.539 nan 8.210 nan 0.000 0.419 284 W N 0.086 121.239 121.300 -0.245 0.000 2.317 284 W HA -0.351 4.309 4.660 0.000 0.000 0.318 284 W C 2.771 179.201 176.519 -0.148 0.000 1.227 284 W CA 1.142 58.304 57.345 -0.305 0.000 1.269 284 W CB -0.215 28.830 29.460 -0.691 0.000 1.155 284 W HN 0.166 nan 8.180 nan 0.000 0.484 285 S N -0.272 115.384 115.700 -0.073 0.000 2.359 285 S HA -0.267 4.204 4.470 0.000 0.000 0.224 285 S C 1.725 176.186 174.600 -0.232 0.000 1.035 285 S CA 1.844 59.903 58.200 -0.235 0.000 1.018 285 S CB -0.960 62.101 63.200 -0.232 0.000 0.876 285 S HN 0.449 nan 8.310 nan 0.000 0.448 286 C N 1.045 120.147 119.300 -0.331 0.000 2.413 286 C HA -0.042 4.418 4.460 0.000 0.000 0.276 286 C C 2.398 177.337 174.990 -0.085 0.000 1.248 286 C CA 0.640 59.432 59.018 -0.377 0.000 1.742 286 C CB -1.511 25.850 27.740 -0.630 0.000 2.017 286 C HN 0.618 nan 8.230 nan 0.000 0.481 287 I N 1.357 122.050 120.570 0.205 0.000 2.252 287 I HA -0.188 3.982 4.170 0.000 0.000 0.245 287 I C 2.775 179.033 176.117 0.235 0.000 1.102 287 I CA 1.453 62.980 61.300 0.379 0.000 1.385 287 I CB -0.586 37.694 38.000 0.466 0.000 1.064 287 I HN 0.276 nan 8.210 nan 0.000 0.414 288 A N 1.309 124.212 122.820 0.138 0.000 1.865 288 A HA -0.272 4.048 4.320 0.000 0.000 0.217 288 A C 2.286 179.873 177.584 0.004 0.000 1.191 288 A CA 2.048 54.099 52.037 0.023 0.000 0.623 288 A CB -0.565 18.342 19.000 -0.156 0.000 0.826 288 A HN 0.351 nan 8.150 nan 0.000 0.444 289 K N -0.165 120.212 120.400 -0.039 0.000 2.147 289 K HA -0.106 4.214 4.320 0.000 0.000 0.205 289 K C 2.410 179.018 176.600 0.013 0.000 1.049 289 K CA 1.415 57.678 56.287 -0.039 0.000 0.936 289 K CB -0.234 32.210 32.500 -0.093 0.000 0.722 289 K HN 0.505 nan 8.250 nan 0.000 0.446 290 S N 0.788 116.526 115.700 0.063 0.000 2.368 290 S HA -0.082 4.389 4.470 0.000 0.000 0.224 290 S C 2.032 176.710 174.600 0.129 0.000 1.029 290 S CA 0.721 59.006 58.200 0.142 0.000 0.988 290 S CB 0.037 63.439 63.200 0.337 0.000 0.838 290 S HN 0.160 nan 8.310 nan 0.000 0.462 291 R N 1.102 121.679 120.500 0.129 0.000 2.075 291 R HA 0.103 4.443 4.340 0.000 0.000 0.226 291 R C 0.792 177.137 176.300 0.075 0.000 1.114 291 R CA 0.828 56.993 56.100 0.108 0.000 0.972 291 R CB -1.369 29.008 30.300 0.128 0.000 0.869 291 R HN 0.587 nan 8.270 nan 0.000 0.437 292 N N 1.598 120.332 118.700 0.057 0.000 2.727 292 N HA -0.149 4.591 4.740 0.000 0.000 0.249 292 N C -0.630 174.903 175.510 0.039 0.000 1.048 292 N CA 0.949 54.020 53.050 0.034 0.000 0.714 292 N CB -0.689 37.816 38.487 0.030 0.000 0.959 292 N HN 0.464 nan 8.380 nan 0.000 0.544 293 D N -1.244 119.185 120.400 0.050 0.000 2.466 293 D HA 0.298 4.938 4.640 0.000 0.000 0.271 293 D C 0.886 177.212 176.300 0.043 0.000 1.193 293 D CA -0.036 53.996 54.000 0.053 0.000 1.103 293 D CB 0.179 41.023 40.800 0.074 0.000 1.184 293 D HN 0.270 nan 8.370 nan 0.000 0.593 294 K N -1.760 118.672 120.400 0.052 0.000 2.309 294 K HA 0.319 4.639 4.320 0.000 0.000 0.210 294 K C -0.144 176.487 176.600 0.052 0.000 1.114 294 K CA -0.189 56.124 56.287 0.043 0.000 0.912 294 K CB 0.551 33.076 32.500 0.042 0.000 1.198 294 K HN 0.138 nan 8.250 nan 0.000 0.471 295 L N 1.307 122.577 121.223 0.079 0.000 2.455 295 L HA 0.326 4.666 4.340 0.000 0.000 0.264 295 L C -1.980 174.991 176.870 0.167 0.000 0.968 295 L CA -0.294 54.609 54.840 0.104 0.000 0.827 295 L CB 2.169 44.281 42.059 0.090 0.000 1.317 295 L HN 0.045 nan 8.230 nan 0.000 0.407 296 Q N 4.161 124.114 119.800 0.254 0.000 2.372 296 Q HA 0.569 4.909 4.340 0.000 0.000 0.273 296 Q C -1.666 174.643 176.000 0.514 0.000 1.078 296 Q CA -0.813 55.250 55.803 0.433 0.000 0.806 296 Q CB 3.356 32.502 28.738 0.680 0.000 1.332 296 Q HN 0.704 nan 8.270 nan 0.000 0.435 297 L N 2.369 123.789 121.223 0.328 0.000 2.346 297 L HA 0.689 5.029 4.340 0.000 0.000 0.276 297 L C -1.717 175.115 176.870 -0.063 0.000 1.006 297 L CA -0.713 54.242 54.840 0.192 0.000 0.817 297 L CB 1.150 43.303 42.059 0.156 0.000 1.272 297 L HN 0.660 nan 8.230 nan 0.000 0.421 298 F N 3.925 123.584 119.950 -0.484 0.000 2.561 298 F HA 0.815 5.342 4.527 0.000 0.000 0.313 298 F C -0.201 175.344 175.800 -0.424 0.000 1.126 298 F CA -0.169 57.378 58.000 -0.755 0.000 0.918 298 F CB 1.923 39.743 39.000 -1.967 0.000 1.199 298 F HN 0.524 nan 8.300 nan 0.000 0.444 299 G N 3.685 112.090 108.800 -0.657 0.000 2.708 299 G HA2 0.709 4.669 3.960 0.000 0.000 0.289 299 G HA3 0.709 4.669 3.960 0.000 0.000 0.289 299 G C -2.102 171.874 174.900 -1.540 0.000 1.416 299 G CA -0.746 43.766 45.100 -0.981 0.000 0.829 299 G HN 0.844 nan 8.290 nan 0.000 0.480 300 F N -1.952 117.042 119.950 -1.593 0.000 2.678 300 F HA 0.787 5.314 4.527 0.000 0.000 0.308 300 F C -2.941 172.616 175.800 -0.406 0.000 1.118 300 F CA -2.579 54.837 58.000 -0.972 0.000 0.959 300 F CB 1.319 40.207 39.000 -0.186 0.000 1.305 300 F HN 0.444 nan 8.300 nan 0.000 0.443 301 P HA 0.529 nan 4.420 nan 0.000 0.279 301 P C -0.942 176.551 177.300 0.322 0.000 1.252 301 P CA -0.207 63.112 63.100 0.365 0.000 0.811 301 P CB 2.165 34.120 31.700 0.425 0.000 1.035 302 I N 0.780 121.511 120.570 0.268 0.000 2.466 302 I HA 0.226 4.396 4.170 0.000 0.000 0.289 302 I C 0.123 176.318 176.117 0.129 0.000 1.026 302 I CA -0.834 60.598 61.300 0.220 0.000 1.078 302 I CB 1.799 39.978 38.000 0.297 0.000 1.249 302 I HN 0.206 nan 8.210 nan 0.000 0.429 303 D N 5.428 125.864 120.400 0.061 0.000 2.401 303 D HA 0.101 4.741 4.640 0.000 0.000 0.254 303 D C 0.754 177.030 176.300 -0.041 0.000 1.192 303 D CA 0.391 54.386 54.000 -0.008 0.000 0.885 303 D CB 0.939 41.725 40.800 -0.024 0.000 1.147 303 D HN 0.430 nan 8.370 nan 0.000 0.478 304 R N 2.966 123.377 120.500 -0.149 0.000 2.334 304 R HA 0.170 4.510 4.340 0.000 0.000 0.216 304 R C 1.922 178.100 176.300 -0.202 0.000 0.905 304 R CA -0.214 55.748 56.100 -0.229 0.000 1.064 304 R CB 0.506 30.564 30.300 -0.403 0.000 1.046 304 R HN 0.375 nan 8.270 nan 0.000 0.508 305 R N 0.805 121.200 120.500 -0.176 0.000 2.094 305 R HA -0.150 4.191 4.340 0.000 0.000 0.239 305 R C 2.056 178.302 176.300 -0.090 0.000 1.137 305 R CA 2.058 58.067 56.100 -0.152 0.000 0.943 305 R CB -0.310 29.934 30.300 -0.093 0.000 0.850 305 R HN 0.138 nan 8.270 nan 0.000 0.433 306 A N 0.583 123.374 122.820 -0.048 0.000 2.167 306 A HA -0.029 4.291 4.320 0.000 0.000 0.214 306 A C 1.597 179.184 177.584 0.005 0.000 1.151 306 A CA 0.709 52.737 52.037 -0.014 0.000 0.735 306 A CB 0.017 19.018 19.000 0.002 0.000 0.802 306 A HN 0.139 nan 8.150 nan 0.000 0.467 307 R N -0.928 119.571 120.500 -0.002 0.000 2.312 307 R HA 0.243 4.583 4.340 0.000 0.000 0.205 307 R C 0.118 176.425 176.300 0.013 0.000 0.904 307 R CA -0.133 55.992 56.100 0.041 0.000 1.052 307 R CB -0.277 30.097 30.300 0.124 0.000 1.014 307 R HN 0.393 nan 8.270 nan 0.000 0.503 308 M N 1.563 121.142 119.600 -0.035 0.000 2.250 308 M HA 0.036 4.517 4.480 0.000 0.000 0.325 308 M C 0.302 176.619 176.300 0.029 0.000 1.084 308 M CA 0.614 55.906 55.300 -0.013 0.000 1.161 308 M CB 0.281 32.862 32.600 -0.032 0.000 1.481 308 M HN -0.356 nan 8.290 nan 0.000 0.449 309 K N 3.338 123.773 120.400 0.057 0.000 2.473 309 K HA 0.455 4.776 4.320 0.000 0.000 0.246 309 K C -2.105 174.549 176.600 0.089 0.000 1.011 309 K CA -1.363 54.964 56.287 0.067 0.000 0.984 309 K CB 0.356 32.897 32.500 0.068 0.000 1.250 309 K HN 0.484 nan 8.250 nan 0.000 0.454 310 P HA 0.425 nan 4.420 nan 0.000 0.278 310 P C -2.708 174.606 177.300 0.023 0.000 1.258 310 P CA -1.652 61.471 63.100 0.039 0.000 0.811 310 P CB -0.020 31.699 31.700 0.031 0.000 1.063 311 P HA 0.075 nan 4.420 nan 0.000 0.268 311 P C -0.301 176.983 177.300 -0.027 0.000 1.208 311 P CA 0.334 63.430 63.100 -0.007 0.000 0.777 311 P CB 0.229 31.930 31.700 0.001 0.000 0.875 312 I N 3.265 123.799 120.570 -0.060 0.000 2.354 312 I HA 0.285 4.455 4.170 0.000 0.000 0.292 312 I C -2.112 173.984 176.117 -0.036 0.000 0.989 312 I CA -3.151 58.092 61.300 -0.095 0.000 1.188 312 I CB 0.829 38.687 38.000 -0.236 0.000 1.342 312 I HN 0.142 nan 8.210 nan 0.000 0.457 313 P HA 0.055 nan 4.420 nan 0.000 0.265 313 P C 1.010 178.347 177.300 0.061 0.000 1.187 313 P CA 0.239 63.362 63.100 0.038 0.000 0.766 313 P CB 0.483 32.218 31.700 0.058 0.000 0.820 314 T N 1.835 116.416 114.554 0.045 0.000 2.778 314 T HA -0.220 4.131 4.350 0.000 0.000 0.269 314 T C 1.613 176.364 174.700 0.086 0.000 1.050 314 T CA 1.985 64.118 62.100 0.055 0.000 1.137 314 T CB -0.473 68.421 68.868 0.043 0.000 0.860 314 T HN 0.515 nan 8.240 nan 0.000 0.468 315 A N 0.121 122.989 122.820 0.080 0.000 2.206 315 A HA 0.154 4.475 4.320 0.000 0.000 0.211 315 A C 0.747 178.377 177.584 0.076 0.000 1.158 315 A CA -0.258 51.821 52.037 0.070 0.000 0.761 315 A CB -0.803 18.212 19.000 0.025 0.000 0.801 315 A HN 0.570 nan 8.150 nan 0.000 0.473 316 Y N 0.057 120.356 120.300 -0.001 0.000 2.881 316 Y HA 0.129 4.679 4.550 0.000 0.000 0.335 316 Y C -0.216 175.709 175.900 0.042 0.000 1.263 316 Y CA -0.369 57.737 58.100 0.011 0.000 1.572 316 Y CB -0.264 38.187 38.460 -0.014 0.000 1.237 316 Y HN 0.249 nan 8.280 nan 0.000 0.568 317 F N 6.565 126.085 119.950 -0.716 0.000 2.411 317 F HA 0.564 5.092 4.527 0.000 0.000 0.350 317 F C 0.565 175.975 175.800 -0.649 0.000 1.114 317 F CA 0.931 58.633 58.000 -0.496 0.000 1.135 317 F CB 0.293 39.072 39.000 -0.367 0.000 1.120 317 F HN 0.828 nan 8.300 nan 0.000 0.495 318 G N 4.840 113.275 108.800 -0.608 0.000 2.298 318 G HA2 -0.104 3.857 3.960 0.000 0.000 0.309 318 G HA3 -0.104 3.857 3.960 0.000 0.000 0.309 318 G C -1.721 173.110 174.900 -0.115 0.000 1.279 318 G CA -1.167 43.762 45.100 -0.285 0.000 1.042 318 G HN 0.640 nan 8.290 nan 0.000 0.480 319 N N -0.628 118.090 118.700 0.030 0.000 2.479 319 N HA 0.483 5.223 4.740 0.000 0.000 0.285 319 N C -1.021 174.407 175.510 -0.137 0.000 1.075 319 N CA 0.201 53.281 53.050 0.049 0.000 0.967 319 N CB 1.793 40.418 38.487 0.229 0.000 1.137 319 N HN 0.800 nan 8.380 nan 0.000 0.472 320 C N 3.165 122.257 119.300 -0.346 0.000 3.493 320 C HA 0.353 4.813 4.460 0.000 0.000 0.228 320 C C -1.025 173.594 174.990 -0.618 0.000 1.227 320 C CA -0.333 58.079 59.018 -1.011 0.000 1.291 320 C CB -1.484 25.815 27.740 -0.735 0.000 1.820 320 C HN 0.442 nan 8.230 nan 0.000 0.547 321 V N 2.718 122.429 119.914 -0.339 0.000 2.735 321 V HA 0.977 5.097 4.120 0.000 0.000 0.310 321 V C 0.697 176.878 176.094 0.144 0.000 1.061 321 V CA 0.051 62.365 62.300 0.022 0.000 0.913 321 V CB 1.653 33.632 31.823 0.260 0.000 1.005 321 V HN 0.727 nan 8.190 nan 0.000 0.428 322 G N 0.961 109.856 108.800 0.159 0.000 3.175 322 G HA2 0.898 4.859 3.960 0.000 0.000 0.255 322 G HA3 0.898 4.859 3.960 0.000 0.000 0.255 322 G C -0.475 174.595 174.900 0.284 0.000 1.352 322 G CA -0.480 44.754 45.100 0.223 0.000 1.037 322 G HN 1.255 nan 8.290 nan 0.000 0.556 323 G N -2.327 106.644 108.800 0.285 0.000 2.698 323 G HA2 0.525 4.485 3.960 0.000 0.000 0.293 323 G HA3 0.525 4.485 3.960 0.000 0.000 0.293 323 G C -1.750 173.186 174.900 0.060 0.000 1.437 323 G CA -0.153 45.119 45.100 0.286 0.000 0.852 323 G HN 1.248 nan 8.290 nan 0.000 0.499 324 C N 0.646 119.755 119.300 -0.318 0.000 2.609 324 C HA 0.946 5.406 4.460 0.000 0.000 0.313 324 C C 0.082 174.758 174.990 -0.523 0.000 1.175 324 C CA 0.375 59.132 59.018 -0.435 0.000 1.434 324 C CB 0.328 27.709 27.740 -0.598 0.000 2.005 324 C HN 1.493 nan 8.230 nan 0.000 0.471 325 A N 3.588 126.311 122.820 -0.161 0.000 2.454 325 A HA 1.002 5.322 4.320 0.000 0.000 0.302 325 A C -0.722 176.885 177.584 0.039 0.000 1.079 325 A CA 0.029 52.045 52.037 -0.035 0.000 0.731 325 A CB 1.553 20.660 19.000 0.180 0.000 1.299 325 A HN 2.123 nan 8.150 nan 0.000 0.413 326 A N 0.927 123.812 122.820 0.109 0.000 2.435 326 A HA 0.829 5.149 4.320 0.000 0.000 0.304 326 A C -1.084 176.673 177.584 0.288 0.000 1.064 326 A CA -0.398 51.761 52.037 0.203 0.000 0.727 326 A CB 0.941 20.112 19.000 0.285 0.000 1.284 326 A HN 0.785 nan 8.150 nan 0.000 0.415 327 I N 1.008 121.745 120.570 0.277 0.000 2.466 327 I HA 0.667 4.837 4.170 0.000 0.000 0.289 327 I C 0.127 176.398 176.117 0.257 0.000 1.026 327 I CA -0.350 61.126 61.300 0.294 0.000 1.078 327 I CB 2.119 40.230 38.000 0.185 0.000 1.249 327 I HN 0.823 nan 8.210 nan 0.000 0.429 328 A N 5.504 128.485 122.820 0.269 0.000 2.539 328 A HA 0.618 4.938 4.320 0.000 0.000 0.296 328 A C -0.978 176.633 177.584 0.045 0.000 1.073 328 A CA -0.865 51.226 52.037 0.091 0.000 0.700 328 A CB 1.426 20.406 19.000 -0.034 0.000 1.296 328 A HN 0.646 nan 8.150 nan 0.000 0.405 329 K N 0.964 121.367 120.400 0.006 0.000 2.489 329 K HA 0.163 4.484 4.320 0.000 0.000 0.278 329 K C 0.844 177.405 176.600 -0.065 0.000 1.000 329 K CA 0.479 56.761 56.287 -0.008 0.000 1.012 329 K CB 0.432 32.925 32.500 -0.011 0.000 0.903 329 K HN 0.722 nan 8.250 nan 0.000 0.485 330 T N 1.996 116.524 114.554 -0.044 0.000 2.699 330 T HA -0.197 4.153 4.350 0.000 0.000 0.268 330 T C 1.619 176.259 174.700 -0.099 0.000 1.036 330 T CA 1.829 63.882 62.100 -0.079 0.000 1.147 330 T CB -0.297 68.562 68.868 -0.015 0.000 0.862 330 T HN 0.725 nan 8.240 nan 0.000 0.446 331 N N 2.162 120.824 118.700 -0.064 0.000 2.205 331 N HA -0.114 4.626 4.740 0.000 0.000 0.186 331 N C 1.727 177.185 175.510 -0.086 0.000 1.015 331 N CA 1.069 54.082 53.050 -0.062 0.000 0.862 331 N CB -0.686 37.778 38.487 -0.039 0.000 0.986 331 N HN 0.393 nan 8.380 nan 0.000 0.429 332 L N -0.127 121.033 121.223 -0.105 0.000 2.492 332 L HA 0.131 4.472 4.340 0.000 0.000 0.223 332 L C 1.749 178.509 176.870 -0.183 0.000 1.132 332 L CA 0.344 55.111 54.840 -0.122 0.000 0.850 332 L CB -0.122 41.872 42.059 -0.109 0.000 0.966 332 L HN 0.083 nan 8.230 nan 0.000 0.454 333 L N -0.756 120.321 121.223 -0.243 0.000 2.616 333 L HA 0.228 4.568 4.340 0.000 0.000 0.229 333 L C 0.739 177.457 176.870 -0.253 0.000 1.110 333 L CA -0.085 54.543 54.840 -0.353 0.000 0.884 333 L CB 0.511 42.199 42.059 -0.619 0.000 1.115 333 L HN 0.080 nan 8.230 nan 0.000 0.481 334 I N 0.741 121.209 120.570 -0.170 0.000 2.395 334 I HA 0.414 4.584 4.170 0.000 0.000 0.289 334 I C 0.970 177.031 176.117 -0.093 0.000 1.023 334 I CA 0.143 61.368 61.300 -0.125 0.000 1.350 334 I CB 0.767 38.712 38.000 -0.092 0.000 1.409 334 I HN 0.241 nan 8.210 nan 0.000 0.507 335 G N 5.673 114.422 108.800 -0.086 0.000 2.660 335 G HA2 -0.216 3.745 3.960 0.000 0.000 0.247 335 G HA3 -0.216 3.745 3.960 0.000 0.000 0.247 335 G C 0.332 175.228 174.900 -0.007 0.000 1.328 335 G CA -0.338 44.732 45.100 -0.051 0.000 0.884 335 G HN 0.653 nan 8.290 nan 0.000 0.531 336 K N -0.076 120.334 120.400 0.017 0.000 2.097 336 K HA -0.081 4.239 4.320 0.000 0.000 0.206 336 K C 2.269 178.940 176.600 0.118 0.000 1.049 336 K CA 1.774 58.108 56.287 0.079 0.000 0.933 336 K CB -0.110 32.418 32.500 0.047 0.000 0.717 336 K HN 0.479 nan 8.250 nan 0.000 0.442 337 E N -0.333 119.888 120.200 0.036 0.000 2.158 337 E HA -0.073 4.278 4.350 0.000 0.000 0.191 337 E C 2.098 178.675 176.600 -0.039 0.000 0.982 337 E CA 0.813 57.212 56.400 -0.001 0.000 0.823 337 E CB -0.132 29.554 29.700 -0.024 0.000 0.766 337 E HN 0.422 nan 8.360 nan 0.000 0.468 338 G N 1.043 109.817 108.800 -0.043 0.000 2.418 338 G HA2 -0.285 3.676 3.960 0.000 0.000 0.217 338 G HA3 -0.285 3.676 3.960 0.000 0.000 0.217 338 G C 1.475 176.307 174.900 -0.113 0.000 1.158 338 G CA 0.707 45.740 45.100 -0.110 0.000 0.771 338 G HN 0.341 nan 8.290 nan 0.000 0.545 339 F N 1.673 121.535 119.950 -0.147 0.000 2.161 339 F HA -0.061 4.466 4.527 0.000 0.000 0.300 339 F C 2.251 178.009 175.800 -0.070 0.000 1.089 339 F CA 0.906 58.842 58.000 -0.106 0.000 1.282 339 F CB -0.040 38.952 39.000 -0.015 0.000 1.010 339 F HN 0.047 nan 8.300 nan 0.000 0.485 340 I N 0.440 120.727 120.570 -0.472 0.000 2.202 340 I HA -0.223 3.948 4.170 0.000 0.000 0.242 340 I C 2.297 178.217 176.117 -0.328 0.000 1.091 340 I CA 1.671 62.665 61.300 -0.510 0.000 1.368 340 I CB -1.941 35.919 38.000 -0.234 0.000 1.058 340 I HN 0.182 nan 8.210 nan 0.000 0.410 341 T N 1.700 116.119 114.554 -0.226 0.000 2.684 341 T HA -0.136 4.214 4.350 0.000 0.000 0.267 341 T C 2.139 176.731 174.700 -0.180 0.000 1.036 341 T CA 1.687 63.682 62.100 -0.175 0.000 1.148 341 T CB -0.398 68.375 68.868 -0.157 0.000 0.863 341 T HN 0.453 nan 8.240 nan 0.000 0.436 342 A N 1.583 124.253 122.820 -0.250 0.000 1.917 342 A HA 0.039 4.359 4.320 0.000 0.000 0.219 342 A C 2.661 180.212 177.584 -0.055 0.000 1.182 342 A CA 2.081 53.993 52.037 -0.208 0.000 0.633 342 A CB -1.192 17.612 19.000 -0.327 0.000 0.819 342 A HN 0.534 nan 8.150 nan 0.000 0.448 343 A N -0.493 122.214 122.820 -0.188 0.000 1.902 343 A HA -0.155 4.165 4.320 0.000 0.000 0.217 343 A C 2.131 179.680 177.584 -0.058 0.000 1.181 343 A CA 1.988 53.936 52.037 -0.149 0.000 0.623 343 A CB -0.475 18.310 19.000 -0.357 0.000 0.818 343 A HN 0.571 nan 8.150 nan 0.000 0.443 344 K N -0.246 120.100 120.400 -0.089 0.000 2.009 344 K HA -0.146 4.174 4.320 0.000 0.000 0.210 344 K C 1.920 178.533 176.600 0.021 0.000 1.049 344 K CA 1.783 58.048 56.287 -0.037 0.000 0.929 344 K CB -0.366 32.099 32.500 -0.059 0.000 0.714 344 K HN 0.486 nan 8.250 nan 0.000 0.440 345 L N 0.700 121.944 121.223 0.036 0.000 2.027 345 L HA -0.182 4.159 4.340 0.000 0.000 0.206 345 L C 2.493 179.444 176.870 0.135 0.000 1.074 345 L CA 1.116 56.011 54.840 0.090 0.000 0.745 345 L CB -0.460 41.672 42.059 0.122 0.000 0.898 345 L HN 0.233 nan 8.230 nan 0.000 0.433 346 I N 0.138 120.810 120.570 0.170 0.000 2.127 346 I HA -0.249 3.922 4.170 0.000 0.000 0.241 346 I C 2.681 178.895 176.117 0.161 0.000 1.075 346 I CA 1.650 63.072 61.300 0.203 0.000 1.334 346 I CB -1.013 37.117 38.000 0.217 0.000 1.040 346 I HN 0.300 nan 8.210 nan 0.000 0.405 347 G N 0.316 109.200 108.800 0.141 0.000 2.446 347 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 347 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 347 G C 1.516 176.505 174.900 0.149 0.000 1.168 347 G CA 0.745 45.949 45.100 0.173 0.000 0.771 347 G HN 0.438 nan 8.290 nan 0.000 0.551 348 E N 0.611 120.877 120.200 0.110 0.000 2.051 348 E HA -0.127 4.224 4.350 0.000 0.000 0.192 348 E C 2.523 179.184 176.600 0.102 0.000 0.991 348 E CA 1.130 57.590 56.400 0.101 0.000 0.799 348 E CB -0.121 29.617 29.700 0.064 0.000 0.748 348 E HN 0.319 nan 8.360 nan 0.000 0.449 349 N N 0.623 119.369 118.700 0.077 0.000 2.142 349 N HA -0.133 4.607 4.740 0.000 0.000 0.186 349 N C 1.636 177.139 175.510 -0.013 0.000 1.023 349 N CA 0.534 53.607 53.050 0.038 0.000 0.852 349 N CB -0.215 38.297 38.487 0.040 0.000 0.998 349 N HN 0.040 nan 8.380 nan 0.000 0.424 350 L N 0.415 121.632 121.223 -0.010 0.000 2.017 350 L HA -0.134 4.206 4.340 0.000 0.000 0.208 350 L C 2.126 178.898 176.870 -0.164 0.000 1.073 350 L CA 1.820 56.592 54.840 -0.113 0.000 0.745 350 L CB -1.153 40.799 42.059 -0.178 0.000 0.894 350 L HN 0.300 nan 8.230 nan 0.000 0.432 351 H N -0.264 118.726 119.070 -0.134 0.000 2.319 351 H HA -0.232 4.324 4.556 0.000 0.000 0.297 351 H C 2.387 177.690 175.328 -0.042 0.000 1.097 351 H CA 2.520 58.557 56.048 -0.017 0.000 1.285 351 H CB -0.043 29.773 29.762 0.090 0.000 1.368 351 H HN 0.298 nan 8.280 nan 0.000 0.495 352 K N -0.628 119.773 120.400 0.000 0.000 2.032 352 K HA -0.159 4.161 4.320 0.000 0.000 0.209 352 K C 2.104 178.586 176.600 -0.197 0.000 1.048 352 K CA 1.972 58.217 56.287 -0.068 0.000 0.927 352 K CB -0.290 32.213 32.500 0.004 0.000 0.712 352 K HN 0.386 nan 8.250 nan 0.000 0.441 353 T N 2.171 116.583 114.554 -0.235 0.000 2.720 353 T HA -0.134 4.216 4.350 0.000 0.000 0.268 353 T C 1.843 176.123 174.700 -0.700 0.000 1.037 353 T CA 1.435 63.282 62.100 -0.422 0.000 1.144 353 T CB -0.119 68.527 68.868 -0.370 0.000 0.864 353 T HN 0.191 nan 8.240 nan 0.000 0.444 354 L N 0.493 121.425 121.223 -0.484 0.000 2.156 354 L HA -0.067 4.273 4.340 0.000 0.000 0.208 354 L C 2.903 179.626 176.870 -0.245 0.000 1.095 354 L CA 1.002 55.628 54.840 -0.358 0.000 0.770 354 L CB -1.054 40.916 42.059 -0.147 0.000 0.914 354 L HN 0.264 nan 8.230 nan 0.000 0.439 355 T N -0.589 113.786 114.554 -0.298 0.000 2.708 355 T HA -0.184 4.166 4.350 0.000 0.000 0.266 355 T C 1.407 176.039 174.700 -0.113 0.000 1.037 355 T CA 1.677 63.653 62.100 -0.208 0.000 1.146 355 T CB -0.234 68.483 68.868 -0.251 0.000 0.865 355 T HN 0.308 nan 8.240 nan 0.000 0.435 356 D N 0.219 120.527 120.400 -0.153 0.000 2.104 356 D HA -0.087 4.553 4.640 0.000 0.000 0.194 356 D C 1.889 178.230 176.300 0.068 0.000 0.994 356 D CA 1.072 55.033 54.000 -0.064 0.000 0.830 356 D CB -0.410 40.334 40.800 -0.092 0.000 0.959 356 D HN 0.396 nan 8.370 nan 0.000 0.452 357 Y N 1.029 121.325 120.300 -0.007 0.000 2.165 357 Y HA -0.095 4.455 4.550 0.000 0.000 0.286 357 Y C 2.278 178.184 175.900 0.009 0.000 1.155 357 Y CA 0.528 58.634 58.100 0.010 0.000 1.164 357 Y CB -0.734 37.739 38.460 0.022 0.000 0.978 357 Y HN -0.010 nan 8.280 nan 0.000 0.513 358 K N -0.074 120.418 120.400 0.153 0.000 2.103 358 K HA -0.160 4.160 4.320 0.000 0.000 0.207 358 K C 1.087 177.728 176.600 0.068 0.000 1.048 358 K CA 1.603 57.944 56.287 0.089 0.000 0.930 358 K CB -0.126 32.402 32.500 0.046 0.000 0.716 358 K HN 0.249 nan 8.250 nan 0.000 0.444 359 D N -1.074 119.361 120.400 0.058 0.000 2.349 359 D HA 0.032 4.672 4.640 0.000 0.000 0.224 359 D C 1.021 177.351 176.300 0.050 0.000 1.029 359 D CA 0.898 54.925 54.000 0.045 0.000 0.879 359 D CB 0.639 41.457 40.800 0.029 0.000 0.906 359 D HN 0.417 nan 8.370 nan 0.000 0.528 360 G N 0.190 109.032 108.800 0.069 0.000 2.175 360 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 360 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 360 G C 0.432 175.347 174.900 0.025 0.000 0.982 360 G CA 0.091 45.222 45.100 0.052 0.000 0.641 360 G HN 0.291 nan 8.290 nan 0.000 0.527 361 V N 1.881 121.826 119.914 0.053 0.000 2.458 361 V HA 0.213 4.333 4.120 0.000 0.000 0.287 361 V C 1.886 178.004 176.094 0.040 0.000 1.009 361 V CA 0.985 63.305 62.300 0.033 0.000 1.091 361 V CB 0.944 32.800 31.823 0.055 0.000 0.960 361 V HN 0.347 nan 8.190 nan 0.000 0.476 362 L N 4.434 125.604 121.223 -0.089 0.000 2.221 362 L HA 0.119 4.460 4.340 0.000 0.000 0.202 362 L C 1.625 178.440 176.870 -0.091 0.000 1.074 362 L CA 0.387 55.135 54.840 -0.155 0.000 0.795 362 L CB -0.308 41.473 42.059 -0.462 0.000 0.960 362 L HN 0.671 nan 8.230 nan 0.000 0.458 363 K N 1.112 121.452 120.400 -0.099 0.000 2.276 363 K HA 0.030 4.351 4.320 0.000 0.000 0.259 363 K C -0.246 176.395 176.600 0.069 0.000 1.001 363 K CA -0.163 56.123 56.287 -0.002 0.000 0.927 363 K CB 0.851 33.339 32.500 -0.020 0.000 0.969 363 K HN 0.035 nan 8.250 nan 0.000 0.490 371 D N 1.184 121.582 120.400 -0.003 0.000 2.178 371 D HA -0.037 4.603 4.640 0.000 0.000 0.201 371 D C 1.633 177.941 176.300 0.013 0.000 0.980 371 D CA 1.007 55.010 54.000 0.006 0.000 0.842 371 D CB 0.231 41.036 40.800 0.009 0.000 0.948 371 D HN 0.429 nan 8.370 nan 0.000 0.472 372 L N 0.252 121.484 121.223 0.015 0.000 2.217 372 L HA -0.097 4.243 4.340 0.000 0.000 0.211 372 L C 2.510 179.392 176.870 0.020 0.000 1.107 372 L CA 0.274 55.128 54.840 0.024 0.000 0.783 372 L CB -0.243 41.832 42.059 0.027 0.000 0.919 372 L HN -0.106 nan 8.230 nan 0.000 0.442 373 V N -0.905 119.016 119.914 0.012 0.000 2.490 373 V HA -0.273 3.848 4.120 0.000 0.000 0.250 373 V C 2.652 178.753 176.094 0.012 0.000 1.061 373 V CA 2.035 64.341 62.300 0.010 0.000 1.064 373 V CB -0.198 31.627 31.823 0.004 0.000 0.670 373 V HN 0.505 nan 8.190 nan 0.000 0.461 374 S N -0.268 115.439 115.700 0.011 0.000 2.341 374 S HA -0.135 4.336 4.470 0.000 0.000 0.216 374 S C 1.927 176.537 174.600 0.016 0.000 1.034 374 S CA 1.351 59.558 58.200 0.012 0.000 0.964 374 S CB -0.165 63.041 63.200 0.009 0.000 0.882 374 S HN 0.683 nan 8.310 nan 0.000 0.469 375 E N 0.106 120.319 120.200 0.021 0.000 2.208 375 E HA 0.249 4.599 4.350 0.000 0.000 0.193 375 E C 0.701 177.320 176.600 0.031 0.000 0.988 375 E CA 0.414 56.830 56.400 0.026 0.000 0.828 375 E CB 0.061 29.780 29.700 0.030 0.000 0.763 375 E HN 0.625 nan 8.360 nan 0.000 0.478 376 G N 0.742 109.561 108.800 0.032 0.000 2.634 376 G HA2 -0.052 3.908 3.960 0.000 0.000 0.568 376 G HA3 -0.052 3.908 3.960 0.000 0.000 0.568 376 G C -0.709 174.216 174.900 0.043 0.000 1.495 376 G CA -0.991 44.131 45.100 0.036 0.000 0.903 376 G HN -0.126 nan 8.290 nan 0.000 0.646 377 M N 2.262 121.886 119.600 0.040 0.000 2.143 377 M HA 0.215 4.695 4.480 0.000 0.000 0.348 377 M C -2.031 174.304 176.300 0.058 0.000 1.375 377 M CA -1.302 54.025 55.300 0.044 0.000 1.124 377 M CB 0.442 33.062 32.600 0.034 0.000 1.669 377 M HN 0.236 nan 8.290 nan 0.000 0.469 378 P HA 0.016 nan 4.420 nan 0.000 0.264 378 P C 0.751 178.103 177.300 0.087 0.000 1.183 378 P CA 0.326 63.485 63.100 0.098 0.000 0.763 378 P CB 0.394 32.163 31.700 0.115 0.000 0.807 379 T N -1.735 112.876 114.554 0.095 0.000 3.065 379 T HA 0.104 4.454 4.350 0.000 0.000 0.252 379 T C 0.402 175.163 174.700 0.101 0.000 1.099 379 T CA 0.376 62.527 62.100 0.084 0.000 1.063 379 T CB -0.214 68.700 68.868 0.076 0.000 0.948 379 T HN 0.336 nan 8.240 nan 0.000 0.506 380 T N 1.954 116.590 114.554 0.135 0.000 2.991 380 T HA 0.611 4.961 4.350 0.000 0.000 0.303 380 T C -1.081 173.715 174.700 0.160 0.000 1.015 380 T CA -0.596 61.596 62.100 0.152 0.000 1.007 380 T CB 1.857 70.846 68.868 0.201 0.000 1.034 380 T HN 0.178 nan 8.240 nan 0.000 0.446 381 M N 2.570 122.242 119.600 0.120 0.000 2.253 381 M HA 0.475 4.956 4.480 0.000 0.000 0.314 381 M C -0.701 175.643 176.300 0.074 0.000 1.019 381 M CA -0.594 54.767 55.300 0.103 0.000 0.932 381 M CB 2.259 34.916 32.600 0.095 0.000 1.606 381 M HN 0.462 nan 8.290 nan 0.000 0.430 382 T N 2.754 117.307 114.554 -0.001 0.000 2.840 382 T HA 0.395 4.745 4.350 0.000 0.000 0.287 382 T C -1.593 172.973 174.700 -0.223 0.000 0.991 382 T CA -0.562 61.471 62.100 -0.112 0.000 0.964 382 T CB 1.361 70.129 68.868 -0.166 0.000 0.954 382 T HN 0.586 nan 8.240 nan 0.000 0.438 383 W N 4.213 125.353 121.300 -0.267 0.000 2.587 383 W HA 0.544 5.205 4.660 0.000 0.000 0.324 383 W C -1.051 175.372 176.519 -0.160 0.000 1.040 383 W CA -0.813 56.399 57.345 -0.222 0.000 1.222 383 W CB 1.362 30.792 29.460 -0.050 0.000 1.381 383 W HN 0.305 nan 8.180 nan 0.000 0.483 384 V N 4.794 124.428 119.914 -0.467 0.000 2.508 384 V HA 0.006 4.127 4.120 0.000 0.000 0.281 384 V C 0.543 176.671 176.094 0.057 0.000 1.041 384 V CA 0.297 62.503 62.300 -0.157 0.000 1.016 384 V CB 1.162 32.952 31.823 -0.055 0.000 0.984 384 V HN 0.485 nan 8.190 nan 0.000 0.478 385 S N 4.216 119.979 115.700 0.105 0.000 2.438 385 S HA 0.773 5.243 4.470 0.000 0.000 0.293 385 S C -0.015 174.639 174.600 0.089 0.000 1.141 385 S CA 0.381 58.651 58.200 0.117 0.000 1.080 385 S CB 0.308 63.553 63.200 0.074 0.000 0.978 385 S HN 1.683 nan 8.310 nan 0.000 0.479 386 G N 2.333 111.192 108.800 0.097 0.000 2.348 386 G HA2 0.284 4.244 3.960 0.000 0.000 0.606 386 G HA3 0.284 4.244 3.960 0.000 0.000 0.606 386 G C -0.582 174.372 174.900 0.090 0.000 1.466 386 G CA -0.288 44.869 45.100 0.095 0.000 0.950 386 G HN 1.410 nan 8.290 nan 0.000 0.657 387 T N -0.153 114.447 114.554 0.077 0.000 2.985 387 T HA 0.682 5.033 4.350 0.000 0.000 0.315 387 T C -1.608 173.090 174.700 -0.003 0.000 1.001 387 T CA -1.295 60.787 62.100 -0.029 0.000 1.016 387 T CB 2.429 71.273 68.868 -0.040 0.000 0.993 387 T HN 0.213 nan 8.240 nan 0.000 0.454 388 P HA -0.065 nan 4.420 nan 0.000 0.218 388 P C 1.364 178.649 177.300 -0.025 0.000 1.146 388 P CA 0.758 63.881 63.100 0.037 0.000 0.813 388 P CB 0.201 31.945 31.700 0.074 0.000 0.778 389 K N -0.767 119.573 120.400 -0.101 0.000 2.147 389 K HA -0.022 4.299 4.320 0.000 0.000 0.205 389 K C 0.584 177.029 176.600 -0.258 0.000 1.049 389 K CA 0.639 56.840 56.287 -0.145 0.000 0.936 389 K CB -0.656 31.752 32.500 -0.153 0.000 0.722 389 K HN 0.133 nan 8.250 nan 0.000 0.446 390 L N 2.450 123.477 121.223 -0.328 0.000 2.281 390 L HA 0.231 4.571 4.340 0.000 0.000 0.285 390 L C -0.026 176.526 176.870 -0.530 0.000 1.074 390 L CA -0.461 53.931 54.840 -0.748 0.000 0.817 390 L CB 1.086 42.642 42.059 -0.838 0.000 1.168 390 L HN 0.104 nan 8.230 nan 0.000 0.434 391 R N 2.147 122.338 120.500 -0.515 0.000 4.071 391 R HA 0.189 4.529 4.340 0.000 0.000 0.220 391 R C 0.106 176.513 176.300 0.177 0.000 1.614 391 R CA -0.204 55.881 56.100 -0.025 0.000 1.505 391 R CB -0.519 29.819 30.300 0.062 0.000 1.384 391 R HN 0.392 nan 8.270 nan 0.000 0.758 392 F N -0.266 119.867 119.950 0.305 0.000 2.333 392 F HA -0.100 4.427 4.527 0.001 0.000 0.300 392 F C 1.170 177.133 175.800 0.271 0.000 1.083 392 F CA 0.915 59.127 58.000 0.355 0.000 1.395 392 F CB -0.289 38.878 39.000 0.278 0.000 1.056 392 F HN 0.381 nan 8.300 nan 0.000 0.529 393 Y N 0.112 120.618 120.300 0.343 0.000 2.639 393 Y HA -0.164 4.386 4.550 0.000 0.000 0.297 393 Y C 1.324 177.343 175.900 0.199 0.000 1.151 393 Y CA 0.530 58.773 58.100 0.237 0.000 1.335 393 Y CB -0.306 38.243 38.460 0.148 0.000 0.994 393 Y HN -0.001 nan 8.280 nan 0.000 0.548 394 D N -0.763 119.822 120.400 0.309 0.000 2.349 394 D HA 0.032 4.673 4.640 0.000 0.000 0.214 394 D C 0.271 176.631 176.300 0.101 0.000 1.063 394 D CA 0.292 54.404 54.000 0.187 0.000 0.847 394 D CB 0.063 40.941 40.800 0.129 0.000 0.933 394 D HN 0.123 nan 8.370 nan 0.000 0.513 395 M N 1.459 121.140 119.600 0.134 0.000 2.435 395 M HA 0.054 4.534 4.480 0.000 0.000 0.338 395 M C 0.035 176.286 176.300 -0.081 0.000 1.628 395 M CA 0.390 55.641 55.300 -0.082 0.000 1.215 395 M CB -0.269 32.281 32.600 -0.082 0.000 1.905 395 M HN -0.196 nan 8.290 nan 0.000 0.457 396 D N 3.277 123.490 120.400 -0.312 0.000 2.462 396 D HA 0.243 4.883 4.640 0.000 0.000 0.245 396 D C -0.144 175.792 176.300 -0.606 0.000 1.122 396 D CA -0.418 53.428 54.000 -0.257 0.000 0.864 396 D CB 0.536 41.258 40.800 -0.130 0.000 1.098 396 D HN 0.373 nan 8.370 nan 0.000 0.541 397 F N 1.581 121.066 119.950 -0.774 0.000 2.811 397 F HA 0.246 4.773 4.527 0.000 0.000 0.301 397 F C 2.103 177.271 175.800 -1.054 0.000 1.151 397 F CA 0.560 57.924 58.000 -1.059 0.000 1.412 397 F CB 0.692 38.767 39.000 -1.542 0.000 1.113 397 F HN 0.642 nan 8.300 nan 0.000 0.579 398 G N -1.737 106.653 108.800 -0.683 0.000 2.367 398 G HA2 -0.195 3.765 3.960 0.000 0.000 0.181 398 G HA3 -0.195 3.765 3.960 0.000 0.000 0.181 398 G C 0.574 175.307 174.900 -0.278 0.000 1.000 398 G CA -0.213 44.608 45.100 -0.465 0.000 0.693 398 G HN 0.266 nan 8.290 nan 0.000 0.480 399 W N 1.659 122.930 121.300 -0.048 0.000 3.239 399 W HA 0.562 5.223 4.660 0.000 0.000 0.348 399 W C 1.195 177.764 176.519 0.082 0.000 1.183 399 W CA 0.012 57.357 57.345 0.001 0.000 1.819 399 W CB -0.528 28.912 29.460 -0.033 0.000 1.091 399 W HN 1.235 nan 8.180 nan 0.000 0.629 400 G N 1.433 110.344 108.800 0.185 0.000 2.592 400 G HA2 -0.191 3.769 3.960 0.000 0.000 0.684 400 G HA3 -0.191 3.769 3.960 0.000 0.000 0.684 400 G C -0.532 174.575 174.900 0.345 0.000 1.291 400 G CA -1.114 44.119 45.100 0.221 0.000 0.891 400 G HN -0.006 nan 8.290 nan 0.000 0.544 401 K N 1.406 121.987 120.400 0.301 0.000 2.219 401 K HA 0.429 4.749 4.320 0.000 0.000 0.258 401 K C -1.909 174.925 176.600 0.390 0.000 1.008 401 K CA -0.860 55.636 56.287 0.347 0.000 0.928 401 K CB 0.532 33.179 32.500 0.244 0.000 0.983 401 K HN 0.397 nan 8.250 nan 0.000 0.484 402 P HA -0.029 nan 4.420 nan 0.000 0.268 402 P C -0.287 177.106 177.300 0.155 0.000 1.205 402 P CA 0.059 63.094 63.100 -0.108 0.000 0.771 402 P CB 1.036 32.655 31.700 -0.135 0.000 0.858 403 K N 2.556 123.009 120.400 0.087 0.000 2.103 403 K HA -0.056 4.265 4.320 0.000 0.000 0.204 403 K C 0.371 177.102 176.600 0.219 0.000 1.052 403 K CA 1.605 57.976 56.287 0.139 0.000 0.945 403 K CB -0.028 32.518 32.500 0.076 0.000 0.722 403 K HN 0.243 nan 8.250 nan 0.000 0.443 404 K N -0.200 120.328 120.400 0.214 0.000 2.543 404 K HA 0.394 4.714 4.320 0.000 0.000 0.255 404 K C -1.808 174.844 176.600 0.086 0.000 0.934 404 K CA -0.457 55.968 56.287 0.229 0.000 0.810 404 K CB 1.150 33.706 32.500 0.093 0.000 1.315 404 K HN 0.058 nan 8.250 nan 0.000 0.433 405 L N 3.127 124.257 121.223 -0.155 0.000 2.317 405 L HA 0.634 4.974 4.340 0.000 0.000 0.281 405 L C -0.330 176.434 176.870 -0.176 0.000 1.024 405 L CA -0.942 53.669 54.840 -0.382 0.000 0.810 405 L CB 1.777 43.387 42.059 -0.747 0.000 1.240 405 L HN 0.506 nan 8.230 nan 0.000 0.427 406 E N 1.567 121.655 120.200 -0.188 0.000 2.246 406 E HA 0.304 4.654 4.350 0.000 0.000 0.266 406 E C -1.073 175.401 176.600 -0.211 0.000 0.880 406 E CA -0.535 55.767 56.400 -0.164 0.000 0.762 406 E CB 2.465 32.094 29.700 -0.118 0.000 1.180 406 E HN 0.413 nan 8.360 nan 0.000 0.416 407 T N 2.158 116.601 114.554 -0.185 0.000 2.875 407 T HA 0.135 4.486 4.350 0.000 0.000 0.307 407 T C 1.447 176.088 174.700 -0.097 0.000 1.013 407 T CA -0.241 61.769 62.100 -0.149 0.000 0.970 407 T CB 0.466 69.256 68.868 -0.130 0.000 0.986 407 T HN 0.148 nan 8.240 nan 0.000 0.536 408 V N 2.837 122.714 119.914 -0.061 0.000 2.667 408 V HA -0.124 3.996 4.120 0.000 0.000 0.252 408 V C 2.478 178.611 176.094 0.066 0.000 1.065 408 V CA 1.804 64.115 62.300 0.018 0.000 1.083 408 V CB -0.522 31.370 31.823 0.114 0.000 0.692 408 V HN 0.921 nan 8.190 nan 0.000 0.468 409 S N 1.220 116.931 115.700 0.018 0.000 2.555 409 S HA -0.074 4.396 4.470 0.000 0.000 0.230 409 S C 1.874 176.503 174.600 0.048 0.000 0.978 409 S CA 1.146 59.357 58.200 0.019 0.000 0.934 409 S CB -0.826 62.350 63.200 -0.039 0.000 0.766 409 S HN 0.785 nan 8.310 nan 0.000 0.533 410 I N -0.122 120.471 120.570 0.038 0.000 2.700 410 I HA -0.133 4.038 4.170 0.000 0.000 0.261 410 I C 0.902 177.069 176.117 0.082 0.000 1.219 410 I CA 1.417 62.750 61.300 0.055 0.000 1.463 410 I CB -0.565 37.450 38.000 0.024 0.000 1.092 410 I HN -0.059 nan 8.210 nan 0.000 0.452 411 D N 0.547 121.008 120.400 0.102 0.000 2.264 411 D HA -0.189 4.451 4.640 0.000 0.000 0.208 411 D C 2.047 178.413 176.300 0.111 0.000 0.966 411 D CA 1.017 55.090 54.000 0.121 0.000 0.864 411 D CB -0.530 40.401 40.800 0.220 0.000 0.933 411 D HN 0.560 nan 8.370 nan 0.000 0.499 412 H N 0.624 119.702 119.070 0.013 0.000 2.462 412 H HA -0.030 4.527 4.556 0.001 0.000 0.292 412 H C 0.044 175.376 175.328 0.007 0.000 1.049 412 H CA 1.260 57.303 56.048 -0.007 0.000 1.334 412 H CB 0.429 30.180 29.762 -0.017 0.000 1.404 412 H HN 0.266 nan 8.280 nan 0.000 0.544 413 N N -2.075 116.719 118.700 0.157 0.000 3.441 413 N HA 0.121 4.862 4.740 0.000 0.000 0.313 413 N C -0.253 175.318 175.510 0.101 0.000 1.526 413 N CA -0.199 52.926 53.050 0.126 0.000 0.871 413 N CB -0.167 38.471 38.487 0.251 0.000 1.779 413 N HN 0.003 nan 8.380 nan 0.000 0.529 414 G N -0.984 107.874 108.800 0.095 0.000 2.690 414 G HA2 0.556 4.516 3.960 0.000 0.000 0.294 414 G HA3 0.556 4.516 3.960 0.000 0.000 0.294 414 G C -0.537 174.422 174.900 0.100 0.000 0.793 414 G CA 0.404 45.554 45.100 0.084 0.000 1.818 414 G HN 0.816 nan 8.290 nan 0.000 0.515 415 A N 2.359 125.226 122.820 0.078 0.000 2.547 415 A HA 0.786 5.106 4.320 0.000 0.000 0.297 415 A C -0.556 177.050 177.584 0.037 0.000 1.056 415 A CA -0.764 51.320 52.037 0.079 0.000 0.688 415 A CB 1.292 20.363 19.000 0.118 0.000 1.282 415 A HN 1.215 nan 8.150 nan 0.000 0.400 416 I N -0.888 119.695 120.570 0.021 0.000 3.042 416 I HA 0.893 5.064 4.170 0.000 0.000 0.310 416 I C -0.179 175.962 176.117 0.042 0.000 1.117 416 I CA -0.762 60.554 61.300 0.028 0.000 1.003 416 I CB 2.526 40.557 38.000 0.053 0.000 1.228 416 I HN 0.642 nan 8.210 nan 0.000 0.443 417 S N 3.871 119.599 115.700 0.047 0.000 2.501 417 S HA 0.805 5.275 4.470 0.000 0.000 0.301 417 S C -0.733 173.925 174.600 0.097 0.000 1.096 417 S CA -0.645 57.587 58.200 0.054 0.000 1.063 417 S CB 1.501 64.705 63.200 0.007 0.000 1.042 417 S HN 0.620 nan 8.310 nan 0.000 0.494 418 I N 2.684 123.331 120.570 0.129 0.000 2.478 418 I HA 0.476 4.646 4.170 0.000 0.000 0.287 418 I C -0.768 175.457 176.117 0.180 0.000 1.042 418 I CA -0.551 60.858 61.300 0.182 0.000 1.067 418 I CB 1.748 39.906 38.000 0.262 0.000 1.233 418 I HN 0.683 nan 8.210 nan 0.000 0.431 419 N N 2.819 121.625 118.700 0.177 0.000 2.647 419 N HA 0.401 5.141 4.740 0.000 0.000 0.266 419 N C -0.885 174.744 175.510 0.197 0.000 1.373 419 N CA -0.548 52.616 53.050 0.190 0.000 0.807 419 N CB 2.417 41.024 38.487 0.200 0.000 1.513 419 N HN 0.561 nan 8.380 nan 0.000 0.505 420 S N -0.780 115.039 115.700 0.198 0.000 2.600 420 S HA 0.272 4.742 4.470 0.000 0.000 0.265 420 S C 1.134 175.835 174.600 0.168 0.000 1.325 420 S CA -0.576 57.717 58.200 0.155 0.000 1.002 420 S CB 0.813 64.082 63.200 0.116 0.000 0.921 420 S HN 0.622 nan 8.310 nan 0.000 0.554 421 C N 0.882 120.187 119.300 0.008 0.000 6.530 421 C HA 0.423 4.884 4.460 0.000 0.000 0.278 421 C C 1.235 175.894 174.990 -0.553 0.000 1.366 421 C CA 0.034 58.917 59.018 -0.224 0.000 1.855 421 C CB -0.907 26.737 27.740 -0.159 0.000 1.986 421 C HN 1.024 nan 8.230 nan 0.000 0.445 422 K N -0.318 119.889 120.400 -0.323 0.000 2.637 422 K HA -0.088 4.233 4.320 0.000 0.000 0.178 422 K C 0.843 177.348 176.600 -0.158 0.000 1.350 422 K CA 0.683 56.844 56.287 -0.211 0.000 0.603 422 K CB -1.614 30.852 32.500 -0.056 0.000 2.706 422 K HN 0.769 nan 8.250 nan 0.000 0.611 423 E N 0.457 120.564 120.200 -0.154 0.000 2.122 423 E HA 0.017 4.368 4.350 0.000 0.000 0.190 423 E C 0.335 176.904 176.600 -0.050 0.000 0.977 423 E CA 0.757 57.114 56.400 -0.073 0.000 0.820 423 E CB 0.355 30.016 29.700 -0.064 0.000 0.770 423 E HN 0.065 nan 8.360 nan 0.000 0.462 424 S N 0.249 115.911 115.700 -0.063 0.000 2.561 424 S HA 0.247 4.718 4.470 0.000 0.000 0.303 424 S C 0.087 174.674 174.600 -0.022 0.000 1.110 424 S CA -0.689 57.492 58.200 -0.032 0.000 1.034 424 S CB 1.047 64.233 63.200 -0.023 0.000 1.010 424 S HN 0.284 nan 8.310 nan 0.000 0.482 425 N N 2.603 121.303 118.700 0.000 0.000 2.467 425 N HA 0.026 4.766 4.740 0.000 0.000 0.184 425 N C 0.573 176.096 175.510 0.022 0.000 1.106 425 N CA 0.405 53.466 53.050 0.018 0.000 0.892 425 N CB 0.194 38.693 38.487 0.019 0.000 0.969 425 N HN 0.629 nan 8.380 nan 0.000 0.454 426 E N 0.071 120.280 120.200 0.016 0.000 2.472 426 E HA 0.038 4.388 4.350 0.000 0.000 0.196 426 E C -0.566 176.051 176.600 0.029 0.000 1.033 426 E CA 0.149 56.563 56.400 0.023 0.000 0.886 426 E CB 0.412 30.120 29.700 0.014 0.000 0.944 426 E HN 0.333 nan 8.360 nan 0.000 0.492 427 D N 0.539 120.952 120.400 0.023 0.000 2.294 427 D HA 0.377 5.017 4.640 0.000 0.000 0.250 427 D C -0.030 176.303 176.300 0.056 0.000 1.058 427 D CA -0.191 53.827 54.000 0.030 0.000 0.950 427 D CB 1.508 42.312 40.800 0.006 0.000 1.158 427 D HN -0.106 nan 8.370 nan 0.000 0.453 428 L N 0.934 122.205 121.223 0.080 0.000 2.365 428 L HA 0.404 4.744 4.340 0.000 0.000 0.273 428 L C 0.060 177.005 176.870 0.124 0.000 1.000 428 L CA -0.722 54.189 54.840 0.119 0.000 0.819 428 L CB 1.806 43.954 42.059 0.148 0.000 1.284 428 L HN 0.138 nan 8.230 nan 0.000 0.418 429 E N 3.804 124.082 120.200 0.131 0.000 2.158 429 E HA 0.533 4.883 4.350 0.000 0.000 0.271 429 E C -1.139 175.542 176.600 0.134 0.000 0.911 429 E CA -0.539 55.931 56.400 0.116 0.000 0.767 429 E CB 2.718 32.490 29.700 0.119 0.000 1.120 429 E HN 0.398 nan 8.360 nan 0.000 0.405 430 I N 2.040 122.695 120.570 0.140 0.000 2.382 430 I HA 0.318 4.488 4.170 0.000 0.000 0.286 430 I C 0.423 176.624 176.117 0.139 0.000 1.002 430 I CA -0.575 60.824 61.300 0.166 0.000 1.135 430 I CB 1.862 40.001 38.000 0.232 0.000 1.288 430 I HN 0.464 nan 8.210 nan 0.000 0.448 431 G N 5.571 114.416 108.800 0.075 0.000 2.348 431 G HA2 0.613 4.573 3.960 0.000 0.000 0.312 431 G HA3 0.613 4.573 3.960 0.000 0.000 0.312 431 G C -0.890 174.025 174.900 0.025 0.000 1.126 431 G CA -0.306 44.801 45.100 0.011 0.000 0.865 431 G HN 0.349 nan 8.290 nan 0.000 0.474 432 V N 1.372 121.291 119.914 0.008 0.000 2.638 432 V HA 0.455 4.576 4.120 0.000 0.000 0.306 432 V C -0.605 175.448 176.094 -0.068 0.000 1.052 432 V CA -0.894 61.385 62.300 -0.035 0.000 0.885 432 V CB 1.869 33.653 31.823 -0.066 0.000 0.999 432 V HN 0.923 nan 8.190 nan 0.000 0.424 433 c N 8.280 126.841 118.600 -0.065 0.000 2.316 433 c HA 0.846 5.416 4.570 0.000 0.000 0.324 433 c C -0.400 173.667 174.090 -0.038 0.000 1.226 433 c CA -0.434 55.866 56.329 -0.048 0.000 1.450 433 c CB -1.206 41.290 42.510 -0.023 0.000 2.123 433 c HN 0.831 nan 8.230 nan 0.000 0.454 434 I N 3.550 124.095 120.570 -0.042 0.000 3.095 434 I HA 0.689 4.859 4.170 0.000 0.000 0.310 434 I C 0.166 176.285 176.117 0.003 0.000 1.196 434 I CA -0.445 60.837 61.300 -0.030 0.000 0.985 434 I CB 1.892 39.843 38.000 -0.081 0.000 1.250 434 I HN 0.575 nan 8.210 nan 0.000 0.446 435 S N 2.239 117.950 115.700 0.019 0.000 2.566 435 S HA 0.255 4.725 4.470 0.000 0.000 0.280 435 S C 1.233 175.858 174.600 0.040 0.000 1.343 435 S CA 0.074 58.294 58.200 0.032 0.000 1.036 435 S CB 1.321 64.542 63.200 0.036 0.000 0.866 435 S HN 1.056 nan 8.310 nan 0.000 0.526 436 A N 2.428 125.274 122.820 0.043 0.000 1.933 436 A HA -0.055 4.265 4.320 0.000 0.000 0.218 436 A C 2.468 180.089 177.584 0.062 0.000 1.175 436 A CA 2.042 54.109 52.037 0.050 0.000 0.628 436 A CB -1.990 17.036 19.000 0.043 0.000 0.814 436 A HN 1.215 nan 8.150 nan 0.000 0.444 437 T N -2.539 112.051 114.554 0.059 0.000 2.788 437 T HA -0.179 4.172 4.350 0.000 0.000 0.268 437 T C 1.730 176.481 174.700 0.086 0.000 1.044 437 T CA 1.490 63.630 62.100 0.067 0.000 1.139 437 T CB -0.292 68.611 68.868 0.057 0.000 0.867 437 T HN 0.440 nan 8.240 nan 0.000 0.454 438 Q N 0.001 119.853 119.800 0.087 0.000 2.331 438 Q HA 0.274 4.614 4.340 0.000 0.000 0.203 438 Q C 2.166 178.261 176.000 0.159 0.000 0.944 438 Q CA 0.612 56.485 55.803 0.117 0.000 0.892 438 Q CB -0.426 28.369 28.738 0.096 0.000 0.983 438 Q HN 0.528 nan 8.270 nan 0.000 0.482 439 M N 1.269 120.946 119.600 0.128 0.000 2.132 439 M HA -0.132 4.348 4.480 0.000 0.000 0.263 439 M C 1.788 178.205 176.300 0.195 0.000 1.065 439 M CA 1.600 56.997 55.300 0.162 0.000 1.122 439 M CB -0.182 32.482 32.600 0.106 0.000 1.365 439 M HN 0.157 nan 8.290 nan 0.000 0.411 440 E N -0.059 120.229 120.200 0.146 0.000 2.048 440 E HA -0.261 4.089 4.350 0.000 0.000 0.202 440 E C 1.558 178.265 176.600 0.179 0.000 1.021 440 E CA 2.009 58.490 56.400 0.134 0.000 0.825 440 E CB -0.122 29.670 29.700 0.152 0.000 0.756 440 E HN 0.550 nan 8.360 nan 0.000 0.454 441 D N -0.500 120.037 120.400 0.228 0.000 2.144 441 D HA -0.147 4.494 4.640 0.000 0.000 0.200 441 D C 1.715 178.133 176.300 0.197 0.000 0.978 441 D CA 0.630 54.777 54.000 0.245 0.000 0.833 441 D CB -0.356 40.550 40.800 0.177 0.000 0.961 441 D HN 0.175 nan 8.370 nan 0.000 0.470 442 F N 1.483 121.478 119.950 0.076 0.000 2.126 442 F HA -0.229 4.298 4.527 0.000 0.000 0.299 442 F C 2.251 178.071 175.800 0.033 0.000 1.096 442 F CA 0.971 58.988 58.000 0.028 0.000 1.255 442 F CB -0.104 38.898 39.000 0.004 0.000 0.997 442 F HN -0.227 nan 8.300 nan 0.000 0.479 443 V N 0.209 120.280 119.914 0.263 0.000 2.255 443 V HA -0.364 3.756 4.120 0.000 0.000 0.247 443 V C 2.501 178.641 176.094 0.077 0.000 1.051 443 V CA 2.325 64.764 62.300 0.232 0.000 1.018 443 V CB -0.982 30.915 31.823 0.122 0.000 0.641 443 V HN 0.397 nan 8.190 nan 0.000 0.445 444 H N -0.504 118.652 119.070 0.143 0.000 2.352 444 H HA -0.108 4.448 4.556 0.000 0.000 0.299 444 H C 2.391 177.729 175.328 0.016 0.000 1.097 444 H CA 2.048 58.145 56.048 0.081 0.000 1.311 444 H CB -0.365 29.431 29.762 0.057 0.000 1.377 444 H HN 0.368 nan 8.280 nan 0.000 0.504 445 I N 0.111 120.707 120.570 0.045 0.000 2.127 445 I HA -0.302 3.868 4.170 0.000 0.000 0.241 445 I C 2.526 178.550 176.117 -0.154 0.000 1.075 445 I CA 1.369 62.599 61.300 -0.116 0.000 1.334 445 I CB -0.386 37.454 38.000 -0.266 0.000 1.040 445 I HN 0.036 nan 8.210 nan 0.000 0.405 446 F N 1.866 121.587 119.950 -0.383 0.000 2.069 446 F HA -0.301 4.227 4.527 0.000 0.000 0.298 446 F C 2.253 178.073 175.800 0.034 0.000 1.113 446 F CA 1.994 59.857 58.000 -0.229 0.000 1.214 446 F CB -0.267 38.485 39.000 -0.412 0.000 0.978 446 F HN 0.098 nan 8.300 nan 0.000 0.474 447 D N 0.293 120.833 120.400 0.233 0.000 2.097 447 D HA -0.168 4.473 4.640 0.000 0.000 0.195 447 D C 1.859 178.177 176.300 0.029 0.000 0.989 447 D CA 1.644 55.735 54.000 0.153 0.000 0.827 447 D CB -0.606 40.324 40.800 0.216 0.000 0.966 447 D HN 0.340 nan 8.370 nan 0.000 0.456 448 D N 0.030 120.456 120.400 0.044 0.000 2.144 448 D HA -0.063 4.578 4.640 0.000 0.000 0.200 448 D C 2.150 178.432 176.300 -0.030 0.000 0.978 448 D CA 1.170 55.179 54.000 0.015 0.000 0.833 448 D CB -0.691 40.129 40.800 0.032 0.000 0.961 448 D HN 0.256 nan 8.370 nan 0.000 0.470 449 G N 0.250 109.027 108.800 -0.037 0.000 2.470 449 G HA2 -0.058 3.902 3.960 0.000 0.000 0.220 449 G HA3 -0.058 3.902 3.960 0.000 0.000 0.220 449 G C 0.915 175.758 174.900 -0.095 0.000 1.121 449 G CA 0.298 45.388 45.100 -0.017 0.000 0.766 449 G HN 0.184 nan 8.290 nan 0.000 0.553 450 L N 0.000 121.103 121.223 -0.199 0.000 2.949 450 L HA 0.000 4.340 4.340 0.000 0.000 0.249 450 L CA 0.000 54.657 54.840 -0.306 0.000 0.813 450 L CB 0.000 41.825 42.059 -0.389 0.000 0.961 450 L HN 0.000 nan 8.230 nan 0.000 0.502