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 2hxw_1_B DATA FIRST_RESID 22 DATA SEQUENCE VNLYGPGGPH TALKDIANKY SEKTGVKVNV NFGPQATWFE KAKKDADILF DATA SEQUENCE GASDQSALAI ASDFGKDFNV SKIKPLYFRE AIILTQKGNP LKIKGLKDLA DATA SEQUENCE NKKVRIVVPE GAGKSNTSGT GVWEDXIGRT QDIKTIQNFR NNIVAFVPNS DATA SEQUENCE GSARKLFAQD QADAWITWID WSKSNPDIGT AVAIEKDLVV YRTFNVIAKE DATA SEQUENCE GASKETQDFI AYLSSKEAKE IFKKYGWREH 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 22 V HA 0.000 nan 4.120 nan 0.000 0.244 22 V C 0.000 176.035 176.094 -0.099 0.000 1.182 22 V CA 0.000 62.255 62.300 -0.075 0.000 1.235 22 V CB 0.000 31.738 31.823 -0.141 0.000 1.184 23 N N 4.160 122.845 118.700 -0.025 0.000 2.444 23 N HA 0.741 5.479 4.740 -0.002 0.000 0.262 23 N C -1.148 174.346 175.510 -0.027 0.000 0.974 23 N CA -0.568 52.449 53.050 -0.054 0.000 0.933 23 N CB 1.750 40.268 38.487 0.052 0.000 1.137 23 N HN 0.467 nan 8.380 nan 0.000 0.498 24 L N 2.884 124.027 121.223 -0.133 0.000 2.322 24 L HA 0.481 4.819 4.340 -0.002 0.000 0.279 24 L C -0.935 175.779 176.870 -0.260 0.000 1.036 24 L CA -0.478 54.368 54.840 0.010 0.000 0.807 24 L CB 0.439 42.601 42.059 0.172 0.000 1.226 24 L HN 0.481 nan 8.230 nan 0.000 0.433 25 Y N 0.935 121.142 120.300 -0.155 0.000 2.477 25 Y HA 0.822 5.371 4.550 -0.002 0.000 0.347 25 Y C 0.556 175.706 175.900 -1.251 0.000 0.981 25 Y CA -0.575 57.062 58.100 -0.770 0.000 1.033 25 Y CB 2.529 40.357 38.460 -1.053 0.000 1.245 25 Y HN 0.654 nan 8.280 nan 0.000 0.455 26 G N 1.856 109.778 108.800 -1.464 0.000 2.340 26 G HA2 0.364 4.323 3.960 -0.002 0.000 0.299 26 G HA3 0.364 4.323 3.960 -0.002 0.000 0.299 26 G C -3.434 171.217 174.900 -0.415 0.000 1.291 26 G CA -1.185 43.062 45.100 -1.421 0.000 0.841 26 G HN 0.239 nan 8.290 nan 0.000 0.500 27 P HA 0.348 nan 4.420 nan 0.000 0.272 27 P C 0.689 178.290 177.300 0.503 0.000 1.223 27 P CA 0.316 63.625 63.100 0.349 0.000 0.784 27 P CB 0.839 32.737 31.700 0.330 0.000 0.923 28 G N 0.044 109.126 108.800 0.471 0.000 2.491 28 G HA2 0.387 4.346 3.960 -0.002 0.000 0.238 28 G HA3 0.387 4.346 3.960 -0.002 0.000 0.238 28 G C 0.783 176.006 174.900 0.538 0.000 1.277 28 G CA 0.404 45.737 45.100 0.388 0.000 0.851 28 G HN 0.808 nan 8.290 nan 0.000 0.573 29 G N 2.262 111.482 108.800 0.701 0.000 2.083 29 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.199 29 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.199 29 G C -1.362 173.761 174.900 0.372 0.000 2.367 29 G CA 0.339 45.767 45.100 0.546 0.000 1.555 29 G HN 0.596 nan 8.290 nan 0.000 0.490 30 P HA 0.014 nan 4.420 nan 0.000 0.228 30 P C 1.523 178.696 177.300 -0.212 0.000 1.151 30 P CA 1.585 64.795 63.100 0.185 0.000 0.770 30 P CB -0.497 31.427 31.700 0.374 0.000 0.786 31 H N -0.506 118.454 119.070 -0.183 0.000 2.456 31 H HA -0.076 4.478 4.556 -0.002 0.000 0.296 31 H C 1.245 176.257 175.328 -0.528 0.000 1.079 31 H CA 2.058 57.856 56.048 -0.416 0.000 1.322 31 H CB -1.582 27.854 29.762 -0.542 0.000 1.388 31 H HN 0.151 nan 8.280 nan 0.000 0.538 32 T N -0.636 113.175 114.554 -1.237 0.000 2.674 32 T HA -0.024 4.324 4.350 -0.002 0.000 0.265 32 T C 2.442 176.539 174.700 -1.006 0.000 1.039 32 T CA 1.577 63.029 62.100 -1.079 0.000 1.150 32 T CB -0.880 67.390 68.868 -0.996 0.000 0.864 32 T HN 0.464 nan 8.240 nan 0.000 0.427 33 A N 1.527 123.603 122.820 -1.240 0.000 1.902 33 A HA 0.173 4.491 4.320 -0.002 0.000 0.217 33 A C 2.508 179.573 177.584 -0.866 0.000 1.181 33 A CA 1.294 52.651 52.037 -1.134 0.000 0.623 33 A CB -0.971 17.298 19.000 -1.219 0.000 0.818 33 A HN 0.534 nan 8.150 nan 0.000 0.443 34 L N -0.785 119.972 121.223 -0.778 0.000 2.083 34 L HA -0.174 4.164 4.340 -0.002 0.000 0.209 34 L C 2.562 179.245 176.870 -0.311 0.000 1.083 34 L CA 1.174 55.693 54.840 -0.535 0.000 0.752 34 L CB -0.346 41.388 42.059 -0.542 0.000 0.899 34 L HN 0.290 nan 8.230 nan 0.000 0.433 35 K N -0.035 120.173 120.400 -0.319 0.000 2.026 35 K HA -0.162 4.156 4.320 -0.002 0.000 0.208 35 K C 1.681 178.196 176.600 -0.142 0.000 1.048 35 K CA 1.332 57.507 56.287 -0.187 0.000 0.929 35 K CB -0.423 31.969 32.500 -0.180 0.000 0.713 35 K HN 0.267 nan 8.250 nan 0.000 0.439 36 D N 0.915 121.204 120.400 -0.186 0.000 2.104 36 D HA -0.133 4.505 4.640 -0.002 0.000 0.194 36 D C 2.041 178.303 176.300 -0.063 0.000 0.994 36 D CA 0.968 54.904 54.000 -0.108 0.000 0.830 36 D CB -0.261 40.486 40.800 -0.089 0.000 0.959 36 D HN 0.164 nan 8.370 nan 0.000 0.452 37 I N 0.815 121.319 120.570 -0.111 0.000 2.252 37 I HA -0.219 3.950 4.170 -0.002 0.000 0.245 37 I C 2.428 178.680 176.117 0.225 0.000 1.102 37 I CA 0.977 62.303 61.300 0.043 0.000 1.385 37 I CB -0.154 37.789 38.000 -0.095 0.000 1.064 37 I HN -0.075 nan 8.210 nan 0.000 0.414 38 A N 0.888 123.790 122.820 0.136 0.000 1.902 38 A HA -0.224 4.094 4.320 -0.002 0.000 0.217 38 A C 2.050 179.674 177.584 0.067 0.000 1.181 38 A CA 2.046 54.135 52.037 0.087 0.000 0.623 38 A CB -0.703 18.251 19.000 -0.076 0.000 0.818 38 A HN 0.394 nan 8.150 nan 0.000 0.443 39 N N -0.114 118.604 118.700 0.029 0.000 2.084 39 N HA -0.161 4.578 4.740 -0.002 0.000 0.190 39 N C 1.660 177.191 175.510 0.035 0.000 1.030 39 N CA 1.736 54.795 53.050 0.014 0.000 0.849 39 N CB -0.396 38.088 38.487 -0.004 0.000 1.012 39 N HN 0.644 nan 8.380 nan 0.000 0.423 40 K N -0.536 119.909 120.400 0.075 0.000 2.097 40 K HA -0.173 4.146 4.320 -0.002 0.000 0.206 40 K C 1.992 178.636 176.600 0.073 0.000 1.049 40 K CA 0.962 57.305 56.287 0.092 0.000 0.933 40 K CB -0.200 32.392 32.500 0.154 0.000 0.717 40 K HN 0.178 nan 8.250 nan 0.000 0.442 41 Y N 0.978 121.238 120.300 -0.066 0.000 2.242 41 Y HA -0.157 4.391 4.550 -0.002 0.000 0.291 41 Y C 2.207 177.998 175.900 -0.181 0.000 1.137 41 Y CA 1.741 59.674 58.100 -0.278 0.000 1.181 41 Y CB -0.153 38.165 38.460 -0.236 0.000 0.989 41 Y HN 0.039 nan 8.280 nan 0.000 0.527 42 S N 0.086 115.745 115.700 -0.068 0.000 2.383 42 S HA -0.186 4.283 4.470 -0.002 0.000 0.227 42 S C 1.745 176.259 174.600 -0.142 0.000 1.026 42 S CA 1.462 59.588 58.200 -0.123 0.000 0.981 42 S CB -0.272 62.895 63.200 -0.055 0.000 0.818 42 S HN 0.563 nan 8.310 nan 0.000 0.472 43 E N 1.071 121.211 120.200 -0.100 0.000 2.085 43 E HA -0.183 4.166 4.350 -0.002 0.000 0.194 43 E C 2.120 178.651 176.600 -0.115 0.000 0.994 43 E CA 1.047 57.397 56.400 -0.082 0.000 0.801 43 E CB -0.068 29.606 29.700 -0.043 0.000 0.743 43 E HN 0.402 nan 8.360 nan 0.000 0.453 44 K N 0.187 120.484 120.400 -0.171 0.000 2.076 44 K HA -0.079 4.240 4.320 -0.002 0.000 0.204 44 K C 2.004 178.457 176.600 -0.246 0.000 1.051 44 K CA 1.736 57.910 56.287 -0.188 0.000 0.949 44 K CB 0.183 32.563 32.500 -0.199 0.000 0.726 44 K HN 0.194 nan 8.250 nan 0.000 0.443 45 T N -4.458 109.861 114.554 -0.390 0.000 2.971 45 T HA 0.236 4.585 4.350 -0.002 0.000 0.252 45 T C 1.291 175.841 174.700 -0.250 0.000 1.022 45 T CA 0.462 62.332 62.100 -0.383 0.000 0.980 45 T CB 0.694 69.148 68.868 -0.691 0.000 1.044 45 T HN 0.340 nan 8.240 nan 0.000 0.501 46 G N 1.294 109.964 108.800 -0.217 0.000 2.168 46 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.263 46 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.263 46 G C 0.081 174.914 174.900 -0.113 0.000 0.977 46 G CA 0.132 45.152 45.100 -0.134 0.000 0.659 46 G HN 0.746 nan 8.290 nan 0.000 0.533 47 V N 1.551 121.378 119.914 -0.145 0.000 2.432 47 V HA 0.330 4.449 4.120 -0.002 0.000 0.271 47 V C 0.993 177.061 176.094 -0.042 0.000 1.046 47 V CA -0.343 61.919 62.300 -0.063 0.000 0.945 47 V CB 1.608 33.439 31.823 0.013 0.000 0.992 47 V HN 0.400 nan 8.190 nan 0.000 0.471 48 K N 4.574 124.946 120.400 -0.046 0.000 2.383 48 K HA 0.357 4.675 4.320 -0.002 0.000 0.286 48 K C -1.112 175.425 176.600 -0.104 0.000 1.051 48 K CA -0.211 56.039 56.287 -0.062 0.000 0.974 48 K CB 0.813 33.283 32.500 -0.050 0.000 0.968 48 K HN 0.502 nan 8.250 nan 0.000 0.475 49 V N 5.154 124.972 119.914 -0.159 0.000 2.407 49 V HA 0.188 4.307 4.120 -0.002 0.000 0.291 49 V C -0.758 175.201 176.094 -0.225 0.000 1.018 49 V CA -0.969 61.146 62.300 -0.309 0.000 0.842 49 V CB 1.332 32.759 31.823 -0.659 0.000 0.996 49 V HN 0.832 nan 8.190 nan 0.000 0.426 50 N N 3.231 121.816 118.700 -0.191 0.000 2.426 50 N HA 0.533 5.272 4.740 -0.002 0.000 0.275 50 N C -0.836 174.580 175.510 -0.156 0.000 1.019 50 N CA -0.504 52.461 53.050 -0.143 0.000 0.941 50 N CB 2.185 40.595 38.487 -0.127 0.000 1.123 50 N HN 0.427 nan 8.380 nan 0.000 0.486 51 V N 3.047 122.914 119.914 -0.078 0.000 2.294 51 V HA 0.246 4.365 4.120 -0.002 0.000 0.272 51 V C -0.340 175.822 176.094 0.112 0.000 1.027 51 V CA -0.854 61.449 62.300 0.006 0.000 0.823 51 V CB 0.119 31.951 31.823 0.016 0.000 1.030 51 V HN 0.686 nan 8.190 nan 0.000 0.457 52 N N 5.600 124.242 118.700 -0.098 0.000 2.456 52 N HA 0.692 5.431 4.740 -0.002 0.000 0.288 52 N C -0.742 174.734 175.510 -0.057 0.000 1.059 52 N CA -0.121 52.798 53.050 -0.219 0.000 0.946 52 N CB 2.374 40.465 38.487 -0.660 0.000 1.150 52 N HN 0.626 nan 8.380 nan 0.000 0.479 53 F N -1.653 118.266 119.950 -0.052 0.000 2.668 53 F HA 0.840 5.366 4.527 -0.002 0.000 0.309 53 F C 0.174 176.111 175.800 0.228 0.000 1.117 53 F CA -0.759 57.274 58.000 0.054 0.000 0.951 53 F CB 1.414 40.472 39.000 0.098 0.000 1.323 53 F HN 0.669 nan 8.300 nan 0.000 0.451 54 G N 0.593 109.730 108.800 0.561 0.000 2.334 54 G HA2 0.303 4.262 3.960 -0.002 0.000 0.315 54 G HA3 0.303 4.262 3.960 -0.002 0.000 0.315 54 G C -3.541 171.640 174.900 0.469 0.000 1.284 54 G CA -1.059 44.310 45.100 0.449 0.000 0.985 54 G HN 0.576 nan 8.290 nan 0.000 0.504 55 P HA 0.137 nan 4.420 nan 0.000 0.265 55 P C 0.879 178.047 177.300 -0.220 0.000 1.187 55 P CA 0.162 63.300 63.100 0.065 0.000 0.766 55 P CB 0.778 32.492 31.700 0.023 0.000 0.820 56 Q N 3.309 122.881 119.800 -0.381 0.000 2.112 56 Q HA -0.284 4.055 4.340 -0.002 0.000 0.206 56 Q C 1.770 177.177 176.000 -0.988 0.000 0.987 56 Q CA 2.209 57.404 55.803 -1.014 0.000 0.858 56 Q CB -0.494 27.836 28.738 -0.681 0.000 0.905 56 Q HN 0.555 nan 8.270 nan 0.000 0.420 57 A N 0.154 122.675 122.820 -0.498 0.000 2.019 57 A HA -0.182 4.137 4.320 -0.002 0.000 0.219 57 A C 2.149 179.603 177.584 -0.218 0.000 1.164 57 A CA 1.900 53.759 52.037 -0.298 0.000 0.644 57 A CB -0.921 17.974 19.000 -0.175 0.000 0.805 57 A HN 0.690 nan 8.150 nan 0.000 0.449 58 T N -3.544 110.867 114.554 -0.237 0.000 2.951 58 T HA -0.107 4.242 4.350 -0.002 0.000 0.268 58 T C 1.442 176.185 174.700 0.071 0.000 1.073 58 T CA 1.102 63.169 62.100 -0.055 0.000 1.134 58 T CB -0.441 68.446 68.868 0.033 0.000 0.884 58 T HN 0.916 nan 8.240 nan 0.000 0.479 59 W N -1.444 119.932 121.300 0.127 0.000 2.534 59 W HA 0.417 5.076 4.660 -0.002 0.000 0.339 59 W C 1.034 177.627 176.519 0.123 0.000 0.961 59 W CA -0.908 56.539 57.345 0.169 0.000 1.545 59 W CB -0.608 29.042 29.460 0.317 0.000 1.104 59 W HN 0.041 nan 8.180 nan 0.000 0.538 60 F N 3.602 123.427 119.950 -0.207 0.000 2.126 60 F HA -0.175 4.351 4.527 -0.002 0.000 0.299 60 F C 2.221 177.972 175.800 -0.081 0.000 1.096 60 F CA 2.005 59.874 58.000 -0.218 0.000 1.255 60 F CB -0.272 38.470 39.000 -0.429 0.000 0.997 60 F HN -0.266 nan 8.300 nan 0.000 0.479 61 E N 0.287 120.400 120.200 -0.144 0.000 2.072 61 E HA -0.205 4.144 4.350 -0.002 0.000 0.191 61 E C 2.264 178.790 176.600 -0.123 0.000 0.985 61 E CA 1.018 57.281 56.400 -0.227 0.000 0.801 61 E CB -0.489 29.145 29.700 -0.111 0.000 0.750 61 E HN 0.439 nan 8.360 nan 0.000 0.452 62 K N 0.579 120.983 120.400 0.006 0.000 2.057 62 K HA -0.037 4.282 4.320 -0.002 0.000 0.206 62 K C 2.069 178.630 176.600 -0.066 0.000 1.050 62 K CA 1.006 57.327 56.287 0.057 0.000 0.935 62 K CB -0.031 32.600 32.500 0.218 0.000 0.715 62 K HN 0.051 nan 8.250 nan 0.000 0.439 63 A N 1.490 124.121 122.820 -0.315 0.000 1.940 63 A HA -0.192 4.127 4.320 -0.002 0.000 0.219 63 A C 1.805 179.417 177.584 0.047 0.000 1.176 63 A CA 1.595 53.288 52.037 -0.572 0.000 0.631 63 A CB -0.354 18.442 19.000 -0.340 0.000 0.814 63 A HN 0.290 nan 8.150 nan 0.000 0.446 64 K N -0.422 119.976 120.400 -0.004 0.000 2.218 64 K HA -0.169 4.149 4.320 -0.002 0.000 0.205 64 K C 1.785 178.408 176.600 0.038 0.000 1.046 64 K CA 1.740 58.017 56.287 -0.017 0.000 0.933 64 K CB -0.106 32.207 32.500 -0.313 0.000 0.728 64 K HN 0.499 nan 8.250 nan 0.000 0.454 65 K N -0.119 120.292 120.400 0.019 0.000 2.276 65 K HA -0.047 4.272 4.320 -0.002 0.000 0.198 65 K C 0.605 177.250 176.600 0.074 0.000 1.052 65 K CA 1.226 57.535 56.287 0.037 0.000 0.984 65 K CB 0.495 33.011 32.500 0.026 0.000 0.836 65 K HN 0.190 nan 8.250 nan 0.000 0.490 66 D N -0.833 119.636 120.400 0.114 0.000 2.567 66 D HA 0.078 4.717 4.640 -0.002 0.000 0.268 66 D C -0.331 176.114 176.300 0.241 0.000 1.448 66 D CA -0.431 53.662 54.000 0.155 0.000 0.811 66 D CB -0.189 40.706 40.800 0.159 0.000 1.192 66 D HN -0.020 nan 8.370 nan 0.000 0.488 67 A N 0.757 123.727 122.820 0.250 0.000 2.522 67 A HA 0.209 4.527 4.320 -0.002 0.000 0.256 67 A C 0.810 178.571 177.584 0.294 0.000 1.086 67 A CA 0.156 52.411 52.037 0.363 0.000 0.763 67 A CB 0.313 19.447 19.000 0.224 0.000 1.024 67 A HN 0.137 nan 8.150 nan 0.000 0.502 68 D N 1.627 122.186 120.400 0.266 0.000 2.259 68 D HA 0.158 4.797 4.640 -0.002 0.000 0.216 68 D C 0.217 176.669 176.300 0.253 0.000 0.961 68 D CA 1.290 55.392 54.000 0.169 0.000 0.878 68 D CB 0.285 41.153 40.800 0.113 0.000 1.009 68 D HN 0.597 nan 8.370 nan 0.000 0.490 69 I N 1.310 122.061 120.570 0.302 0.000 2.569 69 I HA 0.230 4.398 4.170 -0.002 0.000 0.290 69 I C -0.881 175.339 176.117 0.171 0.000 1.088 69 I CA -0.619 60.854 61.300 0.288 0.000 1.047 69 I CB 2.848 40.999 38.000 0.251 0.000 1.237 69 I HN -0.313 nan 8.210 nan 0.000 0.421 70 L N 6.116 127.322 121.223 -0.028 0.000 2.282 70 L HA 0.527 4.866 4.340 -0.002 0.000 0.288 70 L C -0.563 176.251 176.870 -0.094 0.000 1.033 70 L CA -0.640 54.050 54.840 -0.250 0.000 0.807 70 L CB 0.832 42.524 42.059 -0.611 0.000 1.209 70 L HN 0.458 nan 8.230 nan 0.000 0.423 71 F N 0.730 120.609 119.950 -0.119 0.000 2.483 71 F HA 0.968 5.494 4.527 -0.002 0.000 0.329 71 F C 0.267 175.987 175.800 -0.132 0.000 1.064 71 F CA -0.772 57.120 58.000 -0.180 0.000 0.986 71 F CB 1.515 40.496 39.000 -0.032 0.000 1.218 71 F HN 0.378 nan 8.300 nan 0.000 0.484 72 G N -0.471 108.270 108.800 -0.097 0.000 2.642 72 G HA2 0.578 4.536 3.960 -0.002 0.000 0.293 72 G HA3 0.578 4.536 3.960 -0.002 0.000 0.293 72 G C -0.996 173.968 174.900 0.107 0.000 1.341 72 G CA -0.691 44.395 45.100 -0.023 0.000 0.916 72 G HN 1.110 nan 8.290 nan 0.000 0.474 73 A N -0.461 122.476 122.820 0.195 0.000 2.431 73 A HA 0.672 4.991 4.320 -0.002 0.000 0.239 73 A C 0.891 178.556 177.584 0.135 0.000 1.230 73 A CA 0.981 53.181 52.037 0.271 0.000 0.928 73 A CB -0.186 19.017 19.000 0.339 0.000 1.006 73 A HN 1.888 nan 8.150 nan 0.000 0.520 74 S N -2.307 113.462 115.700 0.115 0.000 2.636 74 S HA 0.306 4.775 4.470 -0.002 0.000 0.268 74 S C -0.059 174.582 174.600 0.068 0.000 1.159 74 S CA 0.022 58.279 58.200 0.096 0.000 0.815 74 S CB 0.681 63.974 63.200 0.156 0.000 1.130 74 S HN 0.015 nan 8.310 nan 0.000 0.471 75 D N 0.384 120.822 120.400 0.064 0.000 2.120 75 D HA -0.113 4.525 4.640 -0.002 0.000 0.202 75 D C 1.830 178.155 176.300 0.041 0.000 0.972 75 D CA 2.011 56.034 54.000 0.038 0.000 0.837 75 D CB 0.034 40.855 40.800 0.035 0.000 0.989 75 D HN 0.696 nan 8.370 nan 0.000 0.469 76 Q N 0.956 120.790 119.800 0.058 0.000 2.096 76 Q HA -0.136 4.203 4.340 -0.002 0.000 0.204 76 Q C 2.065 178.096 176.000 0.051 0.000 0.982 76 Q CA 2.437 58.271 55.803 0.051 0.000 0.850 76 Q CB -0.936 27.836 28.738 0.057 0.000 0.901 76 Q HN 0.191 nan 8.270 nan 0.000 0.422 77 S N 0.344 116.087 115.700 0.072 0.000 2.371 77 S HA 0.088 4.557 4.470 -0.002 0.000 0.224 77 S C 2.203 176.831 174.600 0.046 0.000 1.029 77 S CA 0.577 58.818 58.200 0.069 0.000 0.978 77 S CB -0.742 62.524 63.200 0.110 0.000 0.833 77 S HN 0.556 nan 8.310 nan 0.000 0.466 78 A N 1.946 124.785 122.820 0.033 0.000 1.933 78 A HA 0.070 4.388 4.320 -0.002 0.000 0.218 78 A C 2.236 179.819 177.584 -0.002 0.000 1.175 78 A CA 1.566 53.601 52.037 -0.003 0.000 0.628 78 A CB -0.881 18.097 19.000 -0.036 0.000 0.814 78 A HN 0.541 nan 8.150 nan 0.000 0.444 79 L N -0.303 120.927 121.223 0.011 0.000 2.017 79 L HA -0.038 4.300 4.340 -0.002 0.000 0.208 79 L C 2.641 179.526 176.870 0.025 0.000 1.073 79 L CA 2.271 57.122 54.840 0.018 0.000 0.745 79 L CB -0.716 41.355 42.059 0.020 0.000 0.894 79 L HN 0.315 nan 8.230 nan 0.000 0.432 80 A N -0.201 122.630 122.820 0.019 0.000 1.902 80 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 80 A C 2.273 179.860 177.584 0.005 0.000 1.181 80 A CA 2.182 54.222 52.037 0.006 0.000 0.623 80 A CB -0.902 18.094 19.000 -0.006 0.000 0.818 80 A HN 0.537 nan 8.150 nan 0.000 0.443 81 I N -0.459 120.124 120.570 0.022 0.000 2.286 81 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 81 I C 2.927 179.159 176.117 0.193 0.000 1.104 81 I CA 0.978 62.317 61.300 0.065 0.000 1.397 81 I CB -0.323 37.745 38.000 0.113 0.000 1.072 81 I HN 0.345 nan 8.210 nan 0.000 0.417 82 A N -0.020 122.854 122.820 0.089 0.000 2.019 82 A HA -0.157 4.161 4.320 -0.002 0.000 0.219 82 A C 2.379 180.092 177.584 0.215 0.000 1.164 82 A CA 1.842 53.919 52.037 0.065 0.000 0.644 82 A CB -0.555 18.418 19.000 -0.044 0.000 0.805 82 A HN 0.384 nan 8.150 nan 0.000 0.449 83 S N 0.195 115.982 115.700 0.144 0.000 2.515 83 S HA -0.067 4.401 4.470 -0.002 0.000 0.231 83 S C 0.963 175.642 174.600 0.131 0.000 0.987 83 S CA 0.911 59.187 58.200 0.126 0.000 0.936 83 S CB -0.219 63.020 63.200 0.064 0.000 0.766 83 S HN 0.565 nan 8.310 nan 0.000 0.528 84 D N 0.382 120.861 120.400 0.132 0.000 2.347 84 D HA 0.103 4.742 4.640 -0.002 0.000 0.213 84 D C 0.757 177.124 176.300 0.111 0.000 0.985 84 D CA 0.541 54.552 54.000 0.018 0.000 0.879 84 D CB -0.073 40.540 40.800 -0.312 0.000 0.919 84 D HN 0.415 nan 8.370 nan 0.000 0.526 85 F N -0.031 120.054 119.950 0.226 0.000 2.746 85 F HA 0.215 4.741 4.527 -0.002 0.000 0.297 85 F C 2.091 178.012 175.800 0.201 0.000 1.113 85 F CA 0.245 58.407 58.000 0.270 0.000 1.367 85 F CB 0.315 39.526 39.000 0.352 0.000 1.111 85 F HN -0.002 nan 8.300 nan 0.000 0.590 86 G N 1.148 110.130 108.800 0.303 0.000 2.815 86 G HA2 -0.495 3.464 3.960 -0.002 0.000 0.326 86 G HA3 -0.495 3.464 3.960 -0.002 0.000 0.326 86 G C 1.321 176.338 174.900 0.195 0.000 1.191 86 G CA 0.878 46.095 45.100 0.196 0.000 0.965 86 G HN 0.333 nan 8.290 nan 0.000 0.564 87 K N 0.704 121.198 120.400 0.157 0.000 2.314 87 K HA 0.056 4.375 4.320 -0.002 0.000 0.198 87 K C 1.878 178.534 176.600 0.092 0.000 1.045 87 K CA 1.132 57.483 56.287 0.106 0.000 0.988 87 K CB -0.094 32.446 32.500 0.066 0.000 0.783 87 K HN 0.397 nan 8.250 nan 0.000 0.484 88 D N 0.140 120.633 120.400 0.154 0.000 2.182 88 D HA -0.107 4.532 4.640 -0.002 0.000 0.201 88 D C -0.190 175.976 176.300 -0.224 0.000 0.986 88 D CA 1.153 55.176 54.000 0.038 0.000 0.847 88 D CB 0.070 41.028 40.800 0.263 0.000 0.942 88 D HN 0.085 nan 8.370 nan 0.000 0.467 89 F N -0.196 119.792 119.950 0.064 0.000 2.556 89 F HA 0.269 4.795 4.527 -0.002 0.000 0.314 89 F C 0.304 176.127 175.800 0.038 0.000 1.106 89 F CA -1.199 56.812 58.000 0.018 0.000 0.911 89 F CB 1.374 40.352 39.000 -0.036 0.000 1.190 89 F HN -0.378 nan 8.300 nan 0.000 0.448 90 N N 2.294 121.096 118.700 0.170 0.000 2.500 90 N HA 0.147 4.886 4.740 -0.002 0.000 0.236 90 N C 0.977 176.558 175.510 0.119 0.000 1.022 90 N CA -0.135 52.983 53.050 0.114 0.000 0.935 90 N CB 1.501 40.023 38.487 0.058 0.000 1.147 90 N HN 0.603 nan 8.380 nan 0.000 0.512 91 V N 2.027 122.009 119.914 0.113 0.000 2.568 91 V HA -0.204 3.914 4.120 -0.002 0.000 0.253 91 V C 1.969 178.096 176.094 0.054 0.000 1.072 91 V CA 2.152 64.503 62.300 0.084 0.000 1.084 91 V CB -1.188 30.679 31.823 0.074 0.000 0.676 91 V HN 0.659 nan 8.190 nan 0.000 0.469 92 S N 0.185 115.913 115.700 0.048 0.000 2.507 92 S HA -0.059 4.409 4.470 -0.002 0.000 0.235 92 S C 1.530 176.145 174.600 0.026 0.000 0.988 92 S CA 1.018 59.236 58.200 0.031 0.000 0.944 92 S CB -0.648 62.568 63.200 0.026 0.000 0.762 92 S HN 0.782 nan 8.310 nan 0.000 0.526 93 K N 0.747 121.170 120.400 0.038 0.000 2.446 93 K HA 0.363 4.682 4.320 -0.002 0.000 0.203 93 K C -0.431 176.184 176.600 0.025 0.000 1.027 93 K CA -0.189 56.117 56.287 0.032 0.000 1.166 93 K CB 0.043 32.570 32.500 0.044 0.000 0.869 93 K HN 0.454 nan 8.250 nan 0.000 0.504 94 I N 2.671 123.248 120.570 0.013 0.000 2.533 94 I HA -0.021 4.148 4.170 -0.002 0.000 0.284 94 I C 0.164 176.261 176.117 -0.034 0.000 1.109 94 I CA 0.131 61.422 61.300 -0.016 0.000 1.412 94 I CB 0.442 38.428 38.000 -0.022 0.000 1.396 94 I HN -0.133 nan 8.210 nan 0.000 0.543 95 K N 7.942 128.306 120.400 -0.060 0.000 2.389 95 K HA 0.418 4.736 4.320 -0.002 0.000 0.261 95 K C -2.560 173.974 176.600 -0.110 0.000 1.014 95 K CA -2.022 54.221 56.287 -0.073 0.000 0.920 95 K CB 1.263 33.722 32.500 -0.068 0.000 1.149 95 K HN 0.150 nan 8.250 nan 0.000 0.444 96 P HA 0.218 nan 4.420 nan 0.000 0.276 96 P C 0.287 177.509 177.300 -0.130 0.000 1.235 96 P CA -0.186 62.864 63.100 -0.083 0.000 0.772 96 P CB 0.799 32.483 31.700 -0.027 0.000 0.871 97 L N 1.789 122.911 121.223 -0.169 0.000 2.624 97 L HA 0.274 4.612 4.340 -0.002 0.000 0.222 97 L C -0.027 176.350 176.870 -0.822 0.000 1.046 97 L CA 0.442 55.011 54.840 -0.451 0.000 0.872 97 L CB 0.146 41.962 42.059 -0.406 0.000 1.190 97 L HN 0.333 nan 8.230 nan 0.000 0.487 98 Y N -0.917 119.338 120.300 -0.074 0.000 2.644 98 Y HA 0.514 5.062 4.550 -0.002 0.000 0.338 98 Y C -0.592 175.453 175.900 0.242 0.000 1.119 98 Y CA -1.495 56.565 58.100 -0.068 0.000 1.060 98 Y CB 1.794 40.088 38.460 -0.276 0.000 1.294 98 Y HN -0.068 nan 8.280 nan 0.000 0.472 99 F N -0.157 120.039 119.950 0.410 0.000 2.629 99 F HA 0.955 5.481 4.527 -0.002 0.000 0.316 99 F C -1.046 174.919 175.800 0.276 0.000 1.081 99 F CA -1.083 57.124 58.000 0.345 0.000 0.954 99 F CB 1.905 41.019 39.000 0.190 0.000 1.337 99 F HN 0.447 nan 8.300 nan 0.000 0.474 100 R N 0.981 121.702 120.500 0.368 0.000 2.710 100 R HA 0.346 4.685 4.340 -0.002 0.000 0.270 100 R C -1.623 174.870 176.300 0.321 0.000 1.021 100 R CA -0.600 55.583 56.100 0.138 0.000 0.889 100 R CB 1.480 31.478 30.300 -0.502 0.000 1.243 100 R HN 0.889 nan 8.270 nan 0.000 0.464 101 E N 1.818 122.205 120.200 0.311 0.000 2.313 101 E HA 0.524 4.872 4.350 -0.002 0.000 0.272 101 E C -0.530 176.259 176.600 0.315 0.000 1.038 101 E CA -0.561 55.936 56.400 0.162 0.000 0.863 101 E CB 1.469 31.169 29.700 0.001 0.000 1.060 101 E HN 0.678 nan 8.360 nan 0.000 0.402 102 A N 3.439 126.421 122.820 0.270 0.000 2.466 102 A HA 0.434 4.753 4.320 -0.002 0.000 0.238 102 A C 0.582 178.172 177.584 0.010 0.000 1.074 102 A CA -0.139 51.930 52.037 0.054 0.000 0.774 102 A CB -0.212 18.686 19.000 -0.170 0.000 1.015 102 A HN 0.693 nan 8.150 nan 0.000 0.498 103 I N -1.679 118.884 120.570 -0.011 0.000 3.145 103 I HA 0.709 4.878 4.170 -0.002 0.000 0.313 103 I C -0.842 175.284 176.117 0.016 0.000 1.122 103 I CA -1.228 60.086 61.300 0.024 0.000 0.987 103 I CB 2.016 40.059 38.000 0.072 0.000 1.236 103 I HN 0.447 nan 8.210 nan 0.000 0.453 104 I N 3.071 123.669 120.570 0.048 0.000 2.331 104 I HA 0.357 4.526 4.170 -0.002 0.000 0.292 104 I C -0.838 175.340 176.117 0.101 0.000 0.998 104 I CA -0.572 60.770 61.300 0.070 0.000 1.267 104 I CB 1.715 39.756 38.000 0.068 0.000 1.386 104 I HN 0.376 nan 8.210 nan 0.000 0.476 105 L N 7.533 128.846 121.223 0.150 0.000 2.287 105 L HA 0.518 4.857 4.340 -0.002 0.000 0.287 105 L C 0.328 177.365 176.870 0.278 0.000 1.022 105 L CA 0.143 55.092 54.840 0.182 0.000 0.814 105 L CB 1.450 43.593 42.059 0.141 0.000 1.217 105 L HN 0.749 nan 8.230 nan 0.000 0.420 106 T N 0.964 115.640 114.554 0.204 0.000 2.922 106 T HA 0.498 4.847 4.350 -0.002 0.000 0.281 106 T C 0.040 174.875 174.700 0.225 0.000 1.005 106 T CA -0.912 61.317 62.100 0.215 0.000 0.982 106 T CB 0.931 69.867 68.868 0.114 0.000 1.158 106 T HN 0.517 nan 8.240 nan 0.000 0.566 107 Q N 1.064 120.994 119.800 0.216 0.000 2.479 107 Q HA 0.140 4.479 4.340 -0.002 0.000 0.267 107 Q C 0.152 176.209 176.000 0.095 0.000 1.071 107 Q CA -0.042 55.856 55.803 0.158 0.000 0.935 107 Q CB 0.384 29.201 28.738 0.132 0.000 1.295 107 Q HN 0.509 nan 8.270 nan 0.000 0.476 108 K N 0.470 120.912 120.400 0.069 0.000 2.491 108 K HA 0.001 4.319 4.320 -0.002 0.000 0.279 108 K C 0.913 177.538 176.600 0.042 0.000 1.026 108 K CA 1.176 57.492 56.287 0.049 0.000 1.070 108 K CB -0.095 32.426 32.500 0.036 0.000 0.887 108 K HN 0.931 nan 8.250 nan 0.000 0.481 109 G N 3.055 111.878 108.800 0.038 0.000 2.179 109 G HA2 -0.348 3.610 3.960 -0.002 0.000 0.260 109 G HA3 -0.348 3.610 3.960 -0.002 0.000 0.260 109 G C 0.311 175.230 174.900 0.032 0.000 0.977 109 G CA 0.381 45.499 45.100 0.031 0.000 0.641 109 G HN 0.775 nan 8.290 nan 0.000 0.533 110 N N -0.458 118.268 118.700 0.042 0.000 2.667 110 N HA -0.149 4.589 4.740 -0.002 0.000 0.263 110 N C -0.226 175.301 175.510 0.028 0.000 1.038 110 N CA 1.306 54.380 53.050 0.041 0.000 0.749 110 N CB -0.284 38.227 38.487 0.039 0.000 0.892 110 N HN 0.422 nan 8.380 nan 0.000 0.546 111 P HA -0.133 nan 4.420 nan 0.000 0.220 111 P C 1.393 178.698 177.300 0.009 0.000 1.148 111 P CA 0.944 64.054 63.100 0.016 0.000 0.803 111 P CB 0.138 31.848 31.700 0.016 0.000 0.782 112 L N -0.931 120.296 121.223 0.006 0.000 2.591 112 L HA 0.128 4.467 4.340 -0.002 0.000 0.228 112 L C 0.639 177.509 176.870 -0.000 0.000 1.133 112 L CA 0.151 54.989 54.840 -0.004 0.000 0.880 112 L CB -0.833 41.215 42.059 -0.017 0.000 1.033 112 L HN -0.055 nan 8.230 nan 0.000 0.450 113 K N 0.719 121.124 120.400 0.008 0.000 3.150 113 K HA -0.166 4.152 4.320 -0.002 0.000 0.267 113 K C -0.245 176.363 176.600 0.012 0.000 1.028 113 K CA 0.180 56.474 56.287 0.011 0.000 0.753 113 K CB -1.417 31.088 32.500 0.009 0.000 1.288 113 K HN 0.143 nan 8.250 nan 0.000 0.473 114 I N 1.428 122.007 120.570 0.014 0.000 2.618 114 I HA -0.049 4.119 4.170 -0.002 0.000 0.284 114 I C 1.471 177.603 176.117 0.025 0.000 1.146 114 I CA 0.729 62.039 61.300 0.016 0.000 1.425 114 I CB 0.754 38.763 38.000 0.016 0.000 1.383 114 I HN 0.226 nan 8.210 nan 0.000 0.562 115 K N 3.654 124.070 120.400 0.027 0.000 2.373 115 K HA 0.391 4.710 4.320 -0.002 0.000 0.200 115 K C 0.650 177.272 176.600 0.036 0.000 1.054 115 K CA -0.022 56.283 56.287 0.030 0.000 1.065 115 K CB 1.113 33.628 32.500 0.025 0.000 0.886 115 K HN 0.915 nan 8.250 nan 0.000 0.546 116 G N -0.080 108.746 108.800 0.043 0.000 2.343 116 G HA2 -0.011 3.947 3.960 -0.002 0.000 0.289 116 G HA3 -0.011 3.947 3.960 -0.002 0.000 0.289 116 G C -0.132 174.814 174.900 0.077 0.000 1.295 116 G CA -0.935 44.195 45.100 0.051 0.000 0.869 116 G HN -0.047 nan 8.290 nan 0.000 0.522 117 L N 0.065 121.337 121.223 0.082 0.000 2.093 117 L HA 0.011 4.350 4.340 -0.002 0.000 0.208 117 L C 2.962 179.931 176.870 0.165 0.000 1.085 117 L CA 1.404 56.331 54.840 0.145 0.000 0.755 117 L CB -0.340 41.734 42.059 0.026 0.000 0.904 117 L HN 0.542 nan 8.230 nan 0.000 0.435 118 K N -0.220 120.234 120.400 0.090 0.000 2.097 118 K HA -0.203 4.116 4.320 -0.002 0.000 0.206 118 K C 1.678 178.328 176.600 0.083 0.000 1.049 118 K CA 1.501 57.839 56.287 0.085 0.000 0.933 118 K CB -0.172 32.358 32.500 0.049 0.000 0.717 118 K HN 0.172 nan 8.250 nan 0.000 0.442 119 D N 1.198 121.638 120.400 0.066 0.000 2.117 119 D HA -0.102 4.537 4.640 -0.002 0.000 0.197 119 D C 1.800 178.120 176.300 0.033 0.000 0.987 119 D CA 0.881 54.906 54.000 0.041 0.000 0.829 119 D CB 0.005 40.824 40.800 0.032 0.000 0.961 119 D HN 0.041 nan 8.370 nan 0.000 0.460 120 L N -0.017 121.241 121.223 0.058 0.000 2.079 120 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 120 L C 2.490 179.342 176.870 -0.030 0.000 1.081 120 L CA 1.190 56.027 54.840 -0.005 0.000 0.752 120 L CB -0.444 41.624 42.059 0.015 0.000 0.896 120 L HN 0.049 nan 8.230 nan 0.000 0.433 121 A N -0.216 122.678 122.820 0.122 0.000 1.969 121 A HA -0.213 4.105 4.320 -0.002 0.000 0.218 121 A C 2.013 179.616 177.584 0.031 0.000 1.169 121 A CA 1.995 54.102 52.037 0.117 0.000 0.635 121 A CB -0.508 18.625 19.000 0.222 0.000 0.810 121 A HN 0.448 nan 8.150 nan 0.000 0.445 122 N N -0.906 117.808 118.700 0.024 0.000 2.373 122 N HA 0.059 4.798 4.740 -0.002 0.000 0.181 122 N C 0.261 175.762 175.510 -0.015 0.000 1.082 122 N CA 0.453 53.508 53.050 0.008 0.000 0.885 122 N CB 0.064 38.561 38.487 0.018 0.000 0.977 122 N HN 0.424 nan 8.380 nan 0.000 0.462 123 K N -0.009 120.371 120.400 -0.034 0.000 2.211 123 K HA 0.317 4.635 4.320 -0.002 0.000 0.237 123 K C -0.386 176.169 176.600 -0.074 0.000 1.002 123 K CA -0.686 55.572 56.287 -0.047 0.000 0.885 123 K CB 1.392 33.864 32.500 -0.046 0.000 1.136 123 K HN -0.116 nan 8.250 nan 0.000 0.448 124 K N 1.832 122.189 120.400 -0.071 0.000 2.307 124 K HA 0.181 4.500 4.320 -0.002 0.000 0.240 124 K C -0.782 175.753 176.600 -0.108 0.000 1.214 124 K CA -0.204 56.032 56.287 -0.085 0.000 1.149 124 K CB 0.062 32.523 32.500 -0.064 0.000 1.668 124 K HN 0.193 nan 8.250 nan 0.000 0.314 125 V N 1.192 121.017 119.914 -0.148 0.000 2.919 125 V HA 0.415 4.534 4.120 -0.002 0.000 0.316 125 V C 0.083 176.031 176.094 -0.244 0.000 1.077 125 V CA -1.158 61.033 62.300 -0.182 0.000 0.977 125 V CB 2.056 33.765 31.823 -0.189 0.000 1.039 125 V HN 0.485 nan 8.190 nan 0.000 0.441 126 R N 2.436 122.773 120.500 -0.271 0.000 2.288 126 R HA 0.666 5.005 4.340 -0.002 0.000 0.326 126 R C -1.233 174.792 176.300 -0.458 0.000 0.959 126 R CA -0.316 55.587 56.100 -0.329 0.000 0.834 126 R CB 1.246 31.383 30.300 -0.271 0.000 1.157 126 R HN 0.572 nan 8.270 nan 0.000 0.470 127 I N 2.744 122.997 120.570 -0.528 0.000 2.441 127 I HA 0.370 4.538 4.170 -0.002 0.000 0.295 127 I C -0.229 175.493 176.117 -0.658 0.000 0.994 127 I CA -1.225 59.698 61.300 -0.627 0.000 1.144 127 I CB 2.146 39.712 38.000 -0.724 0.000 1.314 127 I HN 0.169 nan 8.210 nan 0.000 0.445 128 V N 6.192 125.682 119.914 -0.706 0.000 2.459 128 V HA 0.474 4.592 4.120 -0.002 0.000 0.295 128 V C -0.100 175.750 176.094 -0.405 0.000 1.029 128 V CA -0.680 61.281 62.300 -0.566 0.000 0.874 128 V CB 1.847 33.326 31.823 -0.574 0.000 0.985 128 V HN 0.537 nan 8.190 nan 0.000 0.438 129 V N 2.999 122.664 119.914 -0.416 0.000 2.715 129 V HA 0.699 4.817 4.120 -0.002 0.000 0.310 129 V C -2.469 173.574 176.094 -0.085 0.000 1.054 129 V CA -2.452 59.702 62.300 -0.244 0.000 0.928 129 V CB 2.112 33.710 31.823 -0.375 0.000 1.007 129 V HN 0.692 nan 8.190 nan 0.000 0.437 130 P HA 0.342 nan 4.420 nan 0.000 0.218 130 P C -0.357 177.009 177.300 0.110 0.000 1.793 130 P CA 0.193 63.308 63.100 0.026 0.000 0.941 130 P CB 0.089 31.762 31.700 -0.045 0.000 1.919 131 E N 0.061 120.356 120.200 0.159 0.000 2.214 131 E HA 0.400 4.749 4.350 -0.002 0.000 0.274 131 E C 1.189 177.865 176.600 0.128 0.000 0.977 131 E CA -0.600 55.925 56.400 0.209 0.000 0.827 131 E CB 1.684 31.619 29.700 0.392 0.000 1.130 131 E HN 0.166 nan 8.360 nan 0.000 0.394 132 G N 0.648 109.504 108.800 0.095 0.000 3.159 132 G HA2 0.252 4.211 3.960 -0.002 0.000 0.232 132 G HA3 0.252 4.211 3.960 -0.002 0.000 0.232 132 G C 0.744 175.659 174.900 0.026 0.000 1.116 132 G CA 0.298 45.427 45.100 0.048 0.000 0.767 132 G HN 0.631 nan 8.290 nan 0.000 0.547 133 A N -0.656 122.184 122.820 0.033 0.000 2.832 133 A HA 0.178 4.496 4.320 -0.002 0.000 0.280 133 A C 2.023 179.596 177.584 -0.018 0.000 1.464 133 A CA 1.740 53.773 52.037 -0.008 0.000 0.804 133 A CB -1.677 17.304 19.000 -0.032 0.000 1.020 133 A HN 2.289 nan 8.150 nan 0.000 0.563 134 G N -2.185 106.610 108.800 -0.009 0.000 2.148 134 G HA2 -0.311 3.647 3.960 -0.002 0.000 0.254 134 G HA3 -0.311 3.647 3.960 -0.002 0.000 0.254 134 G C 0.621 175.505 174.900 -0.027 0.000 0.981 134 G CA 1.114 46.203 45.100 -0.018 0.000 0.670 134 G HN 0.970 nan 8.290 nan 0.000 0.528 135 K N 0.035 120.420 120.400 -0.025 0.000 2.361 135 K HA 0.293 4.612 4.320 -0.002 0.000 0.194 135 K C 1.141 177.713 176.600 -0.046 0.000 1.032 135 K CA 1.138 57.405 56.287 -0.035 0.000 1.048 135 K CB 0.626 33.108 32.500 -0.029 0.000 0.842 135 K HN 1.112 nan 8.250 nan 0.000 0.526 136 S N -0.054 115.623 115.700 -0.038 0.000 2.588 136 S HA 0.397 4.866 4.470 -0.002 0.000 0.269 136 S C -1.172 173.409 174.600 -0.032 0.000 1.157 136 S CA -1.107 57.061 58.200 -0.053 0.000 0.824 136 S CB 1.334 64.507 63.200 -0.044 0.000 1.126 136 S HN -0.046 nan 8.310 nan 0.000 0.464 137 N N 1.225 119.897 118.700 -0.047 0.000 2.444 137 N HA 0.596 5.335 4.740 -0.002 0.000 0.271 137 N C -0.814 174.720 175.510 0.040 0.000 1.069 137 N CA 0.043 53.087 53.050 -0.010 0.000 0.965 137 N CB 1.518 39.983 38.487 -0.037 0.000 1.092 137 N HN 0.745 nan 8.380 nan 0.000 0.476 138 T N -1.052 113.552 114.554 0.083 0.000 2.932 138 T HA 0.174 4.523 4.350 -0.002 0.000 0.318 138 T C 0.978 175.794 174.700 0.192 0.000 1.265 138 T CA -0.592 61.591 62.100 0.138 0.000 1.036 138 T CB 0.718 69.659 68.868 0.121 0.000 1.209 138 T HN 0.408 nan 8.240 nan 0.000 0.484 139 S N 1.616 117.485 115.700 0.283 0.000 2.453 139 S HA 0.109 4.578 4.470 -0.002 0.000 0.231 139 S C 1.940 176.820 174.600 0.467 0.000 1.005 139 S CA 1.157 59.584 58.200 0.379 0.000 0.949 139 S CB -0.333 63.164 63.200 0.496 0.000 0.774 139 S HN 0.904 nan 8.310 nan 0.000 0.510 140 G N 0.884 109.894 108.800 0.351 0.000 2.985 140 G HA2 0.180 4.138 3.960 -0.002 0.000 0.209 140 G HA3 0.180 4.138 3.960 -0.002 0.000 0.209 140 G C 0.302 175.303 174.900 0.168 0.000 1.165 140 G CA -0.134 45.106 45.100 0.233 0.000 0.776 140 G HN 0.479 nan 8.290 nan 0.000 0.541 141 T N 1.185 115.836 114.554 0.161 0.000 2.831 141 T HA 0.381 4.730 4.350 -0.002 0.000 0.291 141 T C 1.529 176.268 174.700 0.064 0.000 0.981 141 T CA 1.147 63.312 62.100 0.107 0.000 1.174 141 T CB 0.642 69.562 68.868 0.087 0.000 0.929 141 T HN 0.865 nan 8.240 nan 0.000 0.532 142 G N 2.396 111.194 108.800 -0.004 0.000 2.195 142 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.246 142 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.246 142 G C 1.022 175.836 174.900 -0.144 0.000 0.984 142 G CA 0.170 45.204 45.100 -0.111 0.000 0.633 142 G HN 0.616 nan 8.290 nan 0.000 0.525 143 V N 2.134 122.020 119.914 -0.046 0.000 2.270 143 V HA -0.124 3.994 4.120 -0.002 0.000 0.245 143 V C 2.758 178.803 176.094 -0.081 0.000 1.043 143 V CA 2.688 64.966 62.300 -0.037 0.000 1.014 143 V CB -0.881 30.915 31.823 -0.044 0.000 0.645 143 V HN 0.794 nan 8.190 nan 0.000 0.447 144 W N 2.376 123.633 121.300 -0.072 0.000 2.358 144 W HA -0.220 4.439 4.660 -0.002 0.000 0.303 144 W C 2.110 178.529 176.519 -0.167 0.000 1.208 144 W CA 1.744 59.018 57.345 -0.119 0.000 1.274 144 W CB -0.862 28.601 29.460 0.005 0.000 1.138 144 W HN 0.582 nan 8.180 nan 0.000 0.515 145 E N 1.012 120.545 120.200 -1.112 0.000 2.106 145 E HA -0.144 4.205 4.350 -0.002 0.000 0.192 145 E C 0.405 176.727 176.600 -0.464 0.000 0.984 145 E CA 0.946 56.700 56.400 -1.077 0.000 0.806 145 E CB -0.533 28.435 29.700 -1.220 0.000 0.750 145 E HN -0.018 nan 8.360 nan 0.000 0.458 149 G N 0.905 109.624 108.800 -0.134 0.000 2.448 149 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.219 149 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.219 149 G C 1.531 176.391 174.900 -0.065 0.000 1.127 149 G CA 0.855 45.897 45.100 -0.096 0.000 0.766 149 G HN 0.326 nan 8.290 nan 0.000 0.552 150 R N 0.214 120.673 120.500 -0.067 0.000 2.285 150 R HA -0.032 4.307 4.340 -0.002 0.000 0.213 150 R C 2.766 179.049 176.300 -0.028 0.000 1.068 150 R CA 1.273 57.347 56.100 -0.042 0.000 1.004 150 R CB -0.268 30.010 30.300 -0.037 0.000 0.873 150 R HN 0.528 nan 8.270 nan 0.000 0.467 151 T N -2.106 112.430 114.554 -0.030 0.000 2.962 151 T HA -0.136 4.213 4.350 -0.002 0.000 0.270 151 T C 0.722 175.418 174.700 -0.006 0.000 1.088 151 T CA 0.386 62.478 62.100 -0.013 0.000 1.127 151 T CB -0.077 68.788 68.868 -0.006 0.000 0.883 151 T HN 0.303 nan 8.240 nan 0.000 0.493 152 Q N 1.075 120.868 119.800 -0.012 0.000 2.453 152 Q HA -0.155 4.184 4.340 -0.002 0.000 0.294 152 Q C -0.816 175.185 176.000 0.002 0.000 1.295 152 Q CA 0.805 56.604 55.803 -0.007 0.000 0.853 152 Q CB -1.508 27.226 28.738 -0.006 0.000 1.193 152 Q HN 0.672 nan 8.270 nan 0.000 0.461 153 D N -0.285 120.120 120.400 0.008 0.000 2.479 153 D HA 0.182 4.821 4.640 -0.002 0.000 0.246 153 D C 0.116 176.432 176.300 0.027 0.000 1.336 153 D CA -0.504 53.506 54.000 0.017 0.000 0.967 153 D CB 1.063 41.876 40.800 0.020 0.000 1.275 153 D HN 0.073 nan 8.370 nan 0.000 0.577 154 I N 4.281 124.867 120.570 0.027 0.000 2.361 154 I HA -0.164 4.005 4.170 -0.002 0.000 0.251 154 I C 2.040 178.188 176.117 0.052 0.000 1.133 154 I CA 1.514 62.836 61.300 0.038 0.000 1.413 154 I CB 0.139 38.157 38.000 0.030 0.000 1.073 154 I HN 0.333 nan 8.210 nan 0.000 0.424 155 K N -0.734 119.693 120.400 0.044 0.000 2.097 155 K HA -0.115 4.204 4.320 -0.002 0.000 0.205 155 K C 1.954 178.593 176.600 0.065 0.000 1.050 155 K CA 1.852 58.168 56.287 0.048 0.000 0.938 155 K CB -0.379 32.142 32.500 0.035 0.000 0.718 155 K HN 0.334 nan 8.250 nan 0.000 0.442 156 T N 1.779 116.373 114.554 0.066 0.000 2.777 156 T HA -0.080 4.269 4.350 -0.002 0.000 0.266 156 T C 1.936 176.718 174.700 0.138 0.000 1.040 156 T CA 1.063 63.215 62.100 0.087 0.000 1.141 156 T CB -0.176 68.731 68.868 0.064 0.000 0.868 156 T HN 0.119 nan 8.240 nan 0.000 0.444 157 I N 1.098 121.743 120.570 0.124 0.000 2.179 157 I HA -0.239 3.929 4.170 -0.002 0.000 0.242 157 I C 2.820 179.083 176.117 0.243 0.000 1.088 157 I CA 1.433 62.846 61.300 0.188 0.000 1.357 157 I CB -0.460 37.618 38.000 0.130 0.000 1.051 157 I HN 0.279 nan 8.210 nan 0.000 0.409 158 Q N 0.521 120.417 119.800 0.161 0.000 2.061 158 Q HA -0.217 4.121 4.340 -0.002 0.000 0.204 158 Q C 2.047 178.116 176.000 0.114 0.000 0.984 158 Q CA 1.667 57.550 55.803 0.134 0.000 0.846 158 Q CB -0.239 28.550 28.738 0.085 0.000 0.902 158 Q HN 0.485 nan 8.270 nan 0.000 0.421 159 N N 0.168 118.931 118.700 0.105 0.000 2.166 159 N HA -0.145 4.594 4.740 -0.002 0.000 0.186 159 N C 1.385 176.930 175.510 0.057 0.000 1.019 159 N CA 0.944 54.033 53.050 0.064 0.000 0.856 159 N CB -0.363 38.160 38.487 0.059 0.000 0.993 159 N HN 0.191 nan 8.380 nan 0.000 0.426 160 F N 1.883 121.822 119.950 -0.018 0.000 2.113 160 F HA -0.046 4.479 4.527 -0.003 0.000 0.297 160 F C 2.560 178.250 175.800 -0.183 0.000 1.103 160 F CA 1.188 59.144 58.000 -0.073 0.000 1.248 160 F CB -0.031 38.973 39.000 0.007 0.000 0.999 160 F HN -0.101 nan 8.300 nan 0.000 0.475 161 R N 0.517 121.090 120.500 0.121 0.000 2.096 161 R HA -0.185 4.154 4.340 -0.002 0.000 0.235 161 R C 1.905 178.129 176.300 -0.127 0.000 1.127 161 R CA 1.940 57.997 56.100 -0.071 0.000 0.968 161 R CB -0.630 29.776 30.300 0.177 0.000 0.861 161 R HN 0.429 nan 8.270 nan 0.000 0.440 162 N N 0.105 118.763 118.700 -0.070 0.000 2.364 162 N HA -0.114 4.624 4.740 -0.002 0.000 0.183 162 N C 0.750 176.159 175.510 -0.167 0.000 1.022 162 N CA 0.689 53.690 53.050 -0.082 0.000 0.883 162 N CB 0.015 38.476 38.487 -0.044 0.000 0.965 162 N HN 0.224 nan 8.380 nan 0.000 0.438 163 N N 0.485 119.016 118.700 -0.282 0.000 2.398 163 N HA 0.111 4.849 4.740 -0.002 0.000 0.188 163 N C -0.254 174.974 175.510 -0.470 0.000 1.122 163 N CA 0.213 53.045 53.050 -0.363 0.000 0.866 163 N CB 0.430 38.662 38.487 -0.424 0.000 0.970 163 N HN 0.226 nan 8.380 nan 0.000 0.462 164 I N 1.626 121.886 120.570 -0.518 0.000 2.396 164 I HA -0.011 4.158 4.170 -0.002 0.000 0.289 164 I C 1.499 177.354 176.117 -0.437 0.000 1.056 164 I CA -0.299 60.614 61.300 -0.646 0.000 1.365 164 I CB 1.121 38.546 38.000 -0.958 0.000 1.407 164 I HN -0.132 nan 8.210 nan 0.000 0.509 165 V N 3.155 122.823 119.914 -0.411 0.000 3.644 165 V HA 0.551 4.669 4.120 -0.002 0.000 0.267 165 V C 0.646 176.646 176.094 -0.157 0.000 1.277 165 V CA 0.356 62.521 62.300 -0.225 0.000 1.096 165 V CB 0.026 31.734 31.823 -0.191 0.000 0.828 165 V HN 0.715 nan 8.190 nan 0.000 0.446 166 A N -0.206 122.427 122.820 -0.312 0.000 2.517 166 A HA 0.795 5.113 4.320 -0.002 0.000 0.297 166 A C -1.501 175.814 177.584 -0.448 0.000 1.050 166 A CA -0.375 51.531 52.037 -0.219 0.000 0.694 166 A CB 1.056 20.005 19.000 -0.085 0.000 1.277 166 A HN 0.253 nan 8.150 nan 0.000 0.400 167 F N 2.267 122.099 119.950 -0.196 0.000 2.359 167 F HA 0.524 5.050 4.527 -0.001 0.000 0.369 167 F C 0.265 175.953 175.800 -0.187 0.000 1.084 167 F CA -0.520 57.394 58.000 -0.144 0.000 1.096 167 F CB 2.017 40.978 39.000 -0.065 0.000 1.335 167 F HN 0.566 nan 8.300 nan 0.000 0.457 168 V N 1.171 121.023 119.914 -0.104 0.000 2.971 168 V HA 0.712 4.831 4.120 -0.002 0.000 0.309 168 V C -2.967 173.089 176.094 -0.063 0.000 1.130 168 V CA -3.137 59.057 62.300 -0.176 0.000 0.964 168 V CB 2.148 33.663 31.823 -0.513 0.000 1.029 168 V HN 0.191 nan 8.190 nan 0.000 0.427 169 P HA 0.046 nan 4.420 nan 0.000 0.266 169 P C 0.017 177.342 177.300 0.042 0.000 1.193 169 P CA 0.164 63.288 63.100 0.040 0.000 0.770 169 P CB 0.263 31.997 31.700 0.057 0.000 0.836 170 N N 1.370 120.110 118.700 0.066 0.000 2.294 170 N HA -0.084 4.655 4.740 -0.002 0.000 0.248 170 N C 1.048 176.588 175.510 0.050 0.000 1.242 170 N CA 0.663 53.732 53.050 0.032 0.000 0.848 170 N CB 0.413 38.971 38.487 0.118 0.000 1.084 170 N HN 0.236 nan 8.380 nan 0.000 0.457 171 S N 2.544 118.198 115.700 -0.077 0.000 2.374 171 S HA -0.126 4.343 4.470 -0.002 0.000 0.227 171 S C 1.371 176.119 174.600 0.247 0.000 1.037 171 S CA 1.375 59.588 58.200 0.022 0.000 1.024 171 S CB -0.776 62.321 63.200 -0.173 0.000 0.861 171 S HN 0.970 nan 8.310 nan 0.000 0.456 172 G N 0.828 109.830 108.800 0.337 0.000 2.602 172 G HA2 -0.408 3.551 3.960 -0.002 0.000 0.310 172 G HA3 -0.408 3.551 3.960 -0.002 0.000 0.310 172 G C 1.143 176.398 174.900 0.591 0.000 1.183 172 G CA 1.264 46.666 45.100 0.503 0.000 0.979 172 G HN 1.056 nan 8.290 nan 0.000 0.545 173 S N 1.003 116.960 115.700 0.429 0.000 2.522 173 S HA 0.554 5.023 4.470 -0.002 0.000 0.227 173 S C 1.338 176.157 174.600 0.364 0.000 0.986 173 S CA 1.376 59.787 58.200 0.351 0.000 0.929 173 S CB -0.078 63.233 63.200 0.184 0.000 0.769 173 S HN 2.069 nan 8.310 nan 0.000 0.529 174 A N 1.793 124.837 122.820 0.373 0.000 2.440 174 A HA 0.462 4.780 4.320 -0.002 0.000 0.251 174 A C 1.165 179.005 177.584 0.427 0.000 1.089 174 A CA -0.583 51.649 52.037 0.326 0.000 0.779 174 A CB 0.248 19.405 19.000 0.261 0.000 1.022 174 A HN 0.455 nan 8.150 nan 0.000 0.492 175 R N 0.718 121.399 120.500 0.302 0.000 2.200 175 R HA 0.022 4.361 4.340 -0.002 0.000 0.208 175 R C 0.137 176.646 176.300 0.349 0.000 1.033 175 R CA 0.482 56.754 56.100 0.286 0.000 1.000 175 R CB 0.065 30.433 30.300 0.113 0.000 0.906 175 R HN 0.526 nan 8.270 nan 0.000 0.462 176 K N 1.550 122.093 120.400 0.238 0.000 2.218 176 K HA 0.229 4.548 4.320 -0.002 0.000 0.276 176 K C -0.075 176.571 176.600 0.076 0.000 1.022 176 K CA -0.128 56.242 56.287 0.139 0.000 0.946 176 K CB 1.144 33.703 32.500 0.099 0.000 1.000 176 K HN -0.006 nan 8.250 nan 0.000 0.468 177 L N 2.383 123.557 121.223 -0.082 0.000 2.343 177 L HA 0.350 4.688 4.340 -0.002 0.000 0.275 177 L C 0.393 177.309 176.870 0.077 0.000 1.056 177 L CA -0.997 53.697 54.840 -0.243 0.000 0.804 177 L CB 0.446 41.968 42.059 -0.896 0.000 1.203 177 L HN 0.415 nan 8.230 nan 0.000 0.440 178 F N 3.258 123.283 119.950 0.126 0.000 2.578 178 F HA 0.256 4.782 4.527 -0.002 0.000 0.376 178 F C 1.053 177.056 175.800 0.338 0.000 1.085 178 F CA 0.481 58.602 58.000 0.201 0.000 1.260 178 F CB 0.514 39.611 39.000 0.162 0.000 1.095 178 F HN 0.708 nan 8.300 nan 0.000 0.573 179 A N 4.378 126.948 122.820 -0.415 0.000 2.822 179 A HA -0.347 3.971 4.320 -0.002 0.000 0.287 179 A C 1.706 179.406 177.584 0.193 0.000 1.479 179 A CA 1.264 53.183 52.037 -0.197 0.000 0.779 179 A CB -2.631 16.280 19.000 -0.148 0.000 1.022 179 A HN 0.974 nan 8.150 nan 0.000 0.532 180 Q N -0.603 119.316 119.800 0.197 0.000 2.133 180 Q HA -0.256 4.082 4.340 -0.002 0.000 0.208 180 Q C 1.059 177.190 176.000 0.219 0.000 0.991 180 Q CA 2.190 58.131 55.803 0.230 0.000 0.867 180 Q CB -0.057 28.699 28.738 0.030 0.000 0.911 180 Q HN 0.775 nan 8.270 nan 0.000 0.417 181 D N -1.258 119.201 120.400 0.097 0.000 2.339 181 D HA 0.003 4.642 4.640 -0.002 0.000 0.217 181 D C 1.034 177.356 176.300 0.038 0.000 1.050 181 D CA 0.439 54.476 54.000 0.061 0.000 0.856 181 D CB 0.387 41.198 40.800 0.018 0.000 0.922 181 D HN 0.393 nan 8.370 nan 0.000 0.518 182 Q N -0.246 119.569 119.800 0.025 0.000 2.532 182 Q HA 0.315 4.654 4.340 -0.002 0.000 0.247 182 Q C 0.730 176.678 176.000 -0.087 0.000 0.872 182 Q CA 0.007 55.788 55.803 -0.036 0.000 0.963 182 Q CB 0.789 29.487 28.738 -0.066 0.000 1.159 182 Q HN 0.043 nan 8.270 nan 0.000 0.598 183 A N 1.033 123.766 122.820 -0.144 0.000 2.313 183 A HA 0.109 4.428 4.320 -0.002 0.000 0.261 183 A C -0.003 177.353 177.584 -0.380 0.000 1.090 183 A CA -0.153 51.642 52.037 -0.404 0.000 0.807 183 A CB 0.295 18.803 19.000 -0.820 0.000 1.055 183 A HN 0.133 nan 8.150 nan 0.000 0.492 184 D N -0.446 119.694 120.400 -0.433 0.000 2.380 184 D HA 0.365 5.004 4.640 -0.002 0.000 0.212 184 D C 0.351 176.512 176.300 -0.231 0.000 1.021 184 D CA 1.427 55.286 54.000 -0.236 0.000 0.884 184 D CB 0.548 41.239 40.800 -0.182 0.000 1.001 184 D HN 0.689 nan 8.370 nan 0.000 0.506 185 A N 0.061 122.564 122.820 -0.529 0.000 2.574 185 A HA 0.523 4.842 4.320 -0.002 0.000 0.297 185 A C -1.799 175.472 177.584 -0.522 0.000 1.062 185 A CA -0.734 51.140 52.037 -0.272 0.000 0.686 185 A CB 1.489 20.392 19.000 -0.162 0.000 1.285 185 A HN 0.026 nan 8.150 nan 0.000 0.403 186 W N 2.144 123.374 121.300 -0.117 0.000 2.702 186 W HA 0.438 5.097 4.660 -0.002 0.000 0.331 186 W C -0.912 175.524 176.519 -0.138 0.000 1.049 186 W CA -0.742 56.513 57.345 -0.150 0.000 1.230 186 W CB 1.696 31.046 29.460 -0.182 0.000 1.408 186 W HN 0.397 nan 8.180 nan 0.000 0.492 187 I N 2.993 123.578 120.570 0.025 0.000 2.337 187 I HA 0.227 4.396 4.170 -0.002 0.000 0.291 187 I C 0.572 176.601 176.117 -0.146 0.000 1.046 187 I CA 0.585 61.862 61.300 -0.037 0.000 1.324 187 I CB 0.408 38.401 38.000 -0.011 0.000 1.409 187 I HN 0.316 nan 8.210 nan 0.000 0.494 188 T N 5.422 119.849 114.554 -0.212 0.000 2.598 188 T HA 0.559 4.908 4.350 -0.002 0.000 0.289 188 T C -1.827 172.645 174.700 -0.380 0.000 1.056 188 T CA -0.469 61.424 62.100 -0.344 0.000 1.088 188 T CB 0.747 69.487 68.868 -0.214 0.000 1.519 188 T HN 0.421 nan 8.240 nan 0.000 0.488 189 W N 0.846 122.198 121.300 0.088 0.000 2.627 189 W HA 0.524 5.182 4.660 -0.003 0.000 0.339 189 W C 1.116 177.677 176.519 0.071 0.000 1.058 189 W CA -0.869 56.514 57.345 0.063 0.000 1.223 189 W CB 1.062 30.559 29.460 0.063 0.000 1.389 189 W HN 0.569 nan 8.180 nan 0.000 0.541 190 I N 2.405 123.142 120.570 0.278 0.000 2.248 190 I HA -0.334 3.834 4.170 -0.002 0.000 0.248 190 I C 2.198 178.381 176.117 0.109 0.000 1.107 190 I CA 2.167 63.551 61.300 0.140 0.000 1.373 190 I CB -0.476 37.561 38.000 0.061 0.000 1.055 190 I HN 0.540 nan 8.210 nan 0.000 0.418 191 D N -1.250 119.164 120.400 0.025 0.000 2.219 191 D HA -0.305 4.334 4.640 -0.002 0.000 0.205 191 D C 2.068 178.479 176.300 0.185 0.000 0.970 191 D CA 0.995 55.007 54.000 0.019 0.000 0.851 191 D CB -1.076 39.605 40.800 -0.199 0.000 0.943 191 D HN 0.624 nan 8.370 nan 0.000 0.488 192 W N 1.637 123.016 121.300 0.133 0.000 2.381 192 W HA -0.127 4.532 4.660 -0.002 0.000 0.301 192 W C 2.830 179.396 176.519 0.077 0.000 1.205 192 W CA 2.138 59.561 57.345 0.130 0.000 1.285 192 W CB -0.206 29.344 29.460 0.151 0.000 1.133 192 W HN -0.050 nan 8.180 nan 0.000 0.521 193 S N 0.105 116.004 115.700 0.332 0.000 2.368 193 S HA -0.168 4.301 4.470 -0.002 0.000 0.224 193 S C 1.990 176.591 174.600 0.003 0.000 1.029 193 S CA 1.359 59.666 58.200 0.180 0.000 0.988 193 S CB -0.379 62.935 63.200 0.191 0.000 0.838 193 S HN 0.115 nan 8.310 nan 0.000 0.462 194 K N 1.040 121.452 120.400 0.020 0.000 2.148 194 K HA 0.083 4.402 4.320 -0.002 0.000 0.204 194 K C 2.220 178.790 176.600 -0.049 0.000 1.050 194 K CA 1.106 57.376 56.287 -0.028 0.000 0.942 194 K CB -0.556 31.938 32.500 -0.011 0.000 0.724 194 K HN 0.326 nan 8.250 nan 0.000 0.446 195 S N 1.113 116.794 115.700 -0.032 0.000 2.461 195 S HA 0.024 4.493 4.470 -0.002 0.000 0.228 195 S C 0.635 175.070 174.600 -0.275 0.000 1.005 195 S CA 0.410 58.563 58.200 -0.077 0.000 0.942 195 S CB 0.069 63.167 63.200 -0.169 0.000 0.776 195 S HN 0.283 nan 8.310 nan 0.000 0.514 196 N N 1.348 119.803 118.700 -0.408 0.000 2.765 196 N HA 0.181 4.919 4.740 -0.002 0.000 0.277 196 N C -2.503 172.857 175.510 -0.251 0.000 1.750 196 N CA -0.953 51.821 53.050 -0.460 0.000 0.827 196 N CB 1.382 39.267 38.487 -1.004 0.000 1.200 196 N HN 0.185 nan 8.380 nan 0.000 0.494 197 P HA -0.144 nan 4.420 nan 0.000 0.219 197 P C 0.762 178.028 177.300 -0.057 0.000 1.146 197 P CA 1.323 64.373 63.100 -0.084 0.000 0.808 197 P CB 0.278 31.930 31.700 -0.078 0.000 0.779 198 D N -0.496 119.862 120.400 -0.070 0.000 2.347 198 D HA -0.034 4.605 4.640 -0.002 0.000 0.213 198 D C 0.734 177.024 176.300 -0.016 0.000 0.985 198 D CA 0.224 54.201 54.000 -0.039 0.000 0.879 198 D CB -0.322 40.454 40.800 -0.040 0.000 0.919 198 D HN 0.257 nan 8.370 nan 0.000 0.526 199 I N 0.869 121.432 120.570 -0.012 0.000 2.355 199 I HA 0.464 4.633 4.170 -0.002 0.000 0.288 199 I C 0.911 177.085 176.117 0.094 0.000 0.999 199 I CA -0.306 61.025 61.300 0.052 0.000 1.163 199 I CB 1.464 39.542 38.000 0.130 0.000 1.316 199 I HN 0.121 nan 8.210 nan 0.000 0.454 200 G N 4.405 113.236 108.800 0.052 0.000 2.855 200 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.352 200 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.352 200 G C -0.473 174.472 174.900 0.075 0.000 1.415 200 G CA -0.823 44.314 45.100 0.062 0.000 0.871 200 G HN 0.540 nan 8.290 nan 0.000 0.543 201 T N 0.869 115.475 114.554 0.086 0.000 2.812 201 T HA 0.724 5.073 4.350 -0.002 0.000 0.282 201 T C 0.561 175.313 174.700 0.087 0.000 0.990 201 T CA 0.588 62.733 62.100 0.074 0.000 0.960 201 T CB 1.553 70.458 68.868 0.061 0.000 0.948 201 T HN 1.792 nan 8.240 nan 0.000 0.438 202 A N 3.235 126.103 122.820 0.080 0.000 2.409 202 A HA 0.630 4.948 4.320 -0.002 0.000 0.262 202 A C -0.120 177.504 177.584 0.068 0.000 1.113 202 A CA -0.372 51.715 52.037 0.084 0.000 0.790 202 A CB 0.197 19.247 19.000 0.082 0.000 1.046 202 A HN 0.680 nan 8.150 nan 0.000 0.496 203 V N 2.512 122.467 119.914 0.069 0.000 2.448 203 V HA 0.563 4.682 4.120 -0.002 0.000 0.295 203 V C 0.695 176.821 176.094 0.054 0.000 1.025 203 V CA -0.442 61.892 62.300 0.057 0.000 0.859 203 V CB 1.346 33.203 31.823 0.055 0.000 0.988 203 V HN 1.165 nan 8.190 nan 0.000 0.431 204 A N 5.952 128.802 122.820 0.049 0.000 2.440 204 A HA 0.623 4.942 4.320 -0.002 0.000 0.251 204 A C -0.106 177.501 177.584 0.039 0.000 1.089 204 A CA -0.125 51.940 52.037 0.047 0.000 0.779 204 A CB 0.013 19.045 19.000 0.052 0.000 1.022 204 A HN 0.776 nan 8.150 nan 0.000 0.492 205 I N 1.333 121.919 120.570 0.026 0.000 2.581 205 I HA 0.102 4.271 4.170 -0.002 0.000 0.288 205 I C 0.328 176.456 176.117 0.017 0.000 1.047 205 I CA -0.355 60.954 61.300 0.014 0.000 1.374 205 I CB 0.851 38.842 38.000 -0.015 0.000 1.423 205 I HN 0.694 nan 8.210 nan 0.000 0.549 206 E N 5.204 125.415 120.200 0.018 0.000 2.608 206 E HA -0.089 4.260 4.350 -0.002 0.000 0.259 206 E C 0.635 177.252 176.600 0.028 0.000 0.951 206 E CA 0.223 56.638 56.400 0.024 0.000 0.945 206 E CB 0.251 29.962 29.700 0.018 0.000 0.916 206 E HN 0.304 nan 8.360 nan 0.000 0.477 207 K N 2.637 123.067 120.400 0.051 0.000 2.152 207 K HA -0.161 4.158 4.320 -0.002 0.000 0.206 207 K C 0.926 177.569 176.600 0.072 0.000 1.048 207 K CA 1.399 57.735 56.287 0.081 0.000 0.933 207 K CB -0.097 32.462 32.500 0.098 0.000 0.721 207 K HN 0.614 nan 8.250 nan 0.000 0.447 208 D N -0.080 120.347 120.400 0.045 0.000 2.363 208 D HA -0.092 4.546 4.640 -0.002 0.000 0.220 208 D C 1.585 177.897 176.300 0.019 0.000 0.994 208 D CA 0.536 54.557 54.000 0.035 0.000 0.890 208 D CB -0.175 40.640 40.800 0.025 0.000 0.906 208 D HN 0.198 nan 8.370 nan 0.000 0.530 209 L N -0.433 120.794 121.223 0.006 0.000 2.685 209 L HA 0.240 4.579 4.340 -0.002 0.000 0.235 209 L C 0.990 177.834 176.870 -0.042 0.000 1.070 209 L CA -0.228 54.598 54.840 -0.023 0.000 0.888 209 L CB 0.564 42.600 42.059 -0.037 0.000 1.203 209 L HN -0.076 nan 8.230 nan 0.000 0.499 210 V N 2.097 121.979 119.914 -0.053 0.000 2.963 210 V HA 0.157 4.275 4.120 -0.002 0.000 0.306 210 V C 0.035 176.010 176.094 -0.200 0.000 1.077 210 V CA -0.379 61.831 62.300 -0.149 0.000 1.124 210 V CB 1.657 33.347 31.823 -0.221 0.000 0.987 210 V HN 0.045 nan 8.190 nan 0.000 0.487 211 V N 4.664 124.450 119.914 -0.215 0.000 2.881 211 V HA 0.674 4.792 4.120 -0.002 0.000 0.316 211 V C -1.208 174.738 176.094 -0.246 0.000 1.070 211 V CA -0.889 61.332 62.300 -0.131 0.000 0.976 211 V CB 1.650 33.497 31.823 0.040 0.000 1.038 211 V HN 0.737 nan 8.190 nan 0.000 0.446 212 Y N 1.572 121.963 120.300 0.152 0.000 2.376 212 Y HA 0.794 5.343 4.550 -0.002 0.000 0.340 212 Y C 0.443 176.425 175.900 0.137 0.000 0.965 212 Y CA -0.705 57.499 58.100 0.174 0.000 1.078 212 Y CB 2.039 40.508 38.460 0.016 0.000 1.193 212 Y HN 0.588 nan 8.280 nan 0.000 0.452 213 R N 0.453 121.081 120.500 0.213 0.000 2.892 213 R HA 0.661 5.000 4.340 -0.002 0.000 0.265 213 R C -0.682 175.699 176.300 0.135 0.000 1.025 213 R CA -1.031 55.120 56.100 0.086 0.000 0.982 213 R CB 2.148 32.428 30.300 -0.033 0.000 1.185 213 R HN 0.755 nan 8.270 nan 0.000 0.484 214 T N -1.536 113.124 114.554 0.176 0.000 2.929 214 T HA 0.450 4.799 4.350 -0.002 0.000 0.284 214 T C -0.412 174.486 174.700 0.330 0.000 1.014 214 T CA -0.630 61.650 62.100 0.300 0.000 1.051 214 T CB 1.037 70.015 68.868 0.184 0.000 1.028 214 T HN 0.380 nan 8.240 nan 0.000 0.485 215 F N 3.122 123.185 119.950 0.189 0.000 2.394 215 F HA 0.585 5.111 4.527 -0.002 0.000 0.340 215 F C -0.208 175.546 175.800 -0.077 0.000 1.105 215 F CA -0.591 57.341 58.000 -0.112 0.000 1.124 215 F CB 0.771 39.339 39.000 -0.719 0.000 1.145 215 F HN 0.940 nan 8.300 nan 0.000 0.505 216 N N 3.704 121.851 118.700 -0.922 0.000 2.525 216 N HA 0.664 5.403 4.740 -0.002 0.000 0.270 216 N C -1.726 173.334 175.510 -0.749 0.000 1.321 216 N CA -0.747 51.919 53.050 -0.640 0.000 0.797 216 N CB 1.951 40.277 38.487 -0.268 0.000 1.529 216 N HN 0.458 nan 8.380 nan 0.000 0.491 217 V N -2.778 116.915 119.914 -0.369 0.000 3.007 217 V HA 0.748 4.866 4.120 -0.002 0.000 0.311 217 V C -0.749 175.306 176.094 -0.065 0.000 1.120 217 V CA -0.888 61.309 62.300 -0.173 0.000 0.980 217 V CB 1.752 33.542 31.823 -0.055 0.000 1.033 217 V HN 0.896 nan 8.190 nan 0.000 0.429 218 I N 2.169 122.743 120.570 0.007 0.000 2.534 218 I HA 0.829 4.998 4.170 -0.002 0.000 0.288 218 I C 0.190 176.450 176.117 0.238 0.000 1.077 218 I CA -0.686 60.672 61.300 0.096 0.000 1.051 218 I CB 1.644 39.701 38.000 0.095 0.000 1.234 218 I HN 1.163 nan 8.210 nan 0.000 0.425 219 A N 7.088 130.018 122.820 0.183 0.000 2.354 219 A HA 0.402 4.720 4.320 -0.002 0.000 0.269 219 A C -0.167 177.438 177.584 0.034 0.000 1.109 219 A CA -0.514 51.613 52.037 0.149 0.000 0.800 219 A CB 0.410 19.450 19.000 0.066 0.000 1.045 219 A HN 0.787 nan 8.150 nan 0.000 0.489 220 K N 2.167 122.424 120.400 -0.238 0.000 2.336 220 K HA 0.160 4.478 4.320 -0.002 0.000 0.262 220 K C -0.495 175.871 176.600 -0.391 0.000 0.992 220 K CA -0.341 55.437 56.287 -0.849 0.000 0.927 220 K CB 0.499 32.489 32.500 -0.850 0.000 0.956 220 K HN 0.520 nan 8.250 nan 0.000 0.495 221 E N 0.924 120.897 120.200 -0.379 0.000 2.465 221 E HA 0.013 4.361 4.350 -0.002 0.000 0.260 221 E C 0.805 177.321 176.600 -0.141 0.000 0.980 221 E CA 1.377 57.668 56.400 -0.182 0.000 0.927 221 E CB 0.427 30.046 29.700 -0.136 0.000 0.934 221 E HN 0.915 nan 8.360 nan 0.000 0.459 222 G N 2.300 111.050 108.800 -0.084 0.000 2.221 222 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.265 222 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.265 222 G C 0.499 175.368 174.900 -0.053 0.000 1.041 222 G CA 0.221 45.287 45.100 -0.056 0.000 0.807 222 G HN 0.781 nan 8.290 nan 0.000 0.502 223 A N 0.076 122.862 122.820 -0.057 0.000 2.483 223 A HA 0.654 4.972 4.320 -0.002 0.000 0.238 223 A C 1.289 178.870 177.584 -0.004 0.000 1.070 223 A CA 0.921 52.938 52.037 -0.034 0.000 0.770 223 A CB 0.235 19.224 19.000 -0.020 0.000 1.008 223 A HN 2.117 nan 8.150 nan 0.000 0.497 224 S N 1.245 116.951 115.700 0.010 0.000 2.608 224 S HA 0.152 4.621 4.470 -0.002 0.000 0.261 224 S C 1.088 175.710 174.600 0.036 0.000 1.314 224 S CA 0.258 58.471 58.200 0.021 0.000 0.992 224 S CB 0.760 63.975 63.200 0.025 0.000 0.935 224 S HN 0.776 nan 8.310 nan 0.000 0.564 225 K N 0.865 121.288 120.400 0.038 0.000 2.148 225 K HA -0.149 4.169 4.320 -0.002 0.000 0.204 225 K C 2.179 178.824 176.600 0.076 0.000 1.050 225 K CA 1.605 57.922 56.287 0.050 0.000 0.942 225 K CB -0.319 32.206 32.500 0.042 0.000 0.724 225 K HN 0.905 nan 8.250 nan 0.000 0.446 226 E N -0.596 119.651 120.200 0.078 0.000 2.106 226 E HA -0.131 4.218 4.350 -0.002 0.000 0.192 226 E C 1.576 178.260 176.600 0.140 0.000 0.984 226 E CA 1.441 57.909 56.400 0.114 0.000 0.806 226 E CB -0.356 29.397 29.700 0.088 0.000 0.750 226 E HN 0.070 nan 8.360 nan 0.000 0.458 227 T N 1.256 115.873 114.554 0.105 0.000 2.708 227 T HA -0.176 4.172 4.350 -0.002 0.000 0.266 227 T C 1.889 176.672 174.700 0.139 0.000 1.037 227 T CA 1.771 63.944 62.100 0.122 0.000 1.146 227 T CB -0.217 68.702 68.868 0.085 0.000 0.865 227 T HN 0.257 nan 8.240 nan 0.000 0.435 228 Q N 0.598 120.457 119.800 0.098 0.000 2.084 228 Q HA -0.137 4.202 4.340 -0.002 0.000 0.202 228 Q C 2.141 178.196 176.000 0.092 0.000 0.978 228 Q CA 1.401 57.252 55.803 0.080 0.000 0.844 228 Q CB -0.142 28.630 28.738 0.057 0.000 0.898 228 Q HN 0.419 nan 8.270 nan 0.000 0.426 229 D N -0.100 120.376 120.400 0.127 0.000 2.144 229 D HA -0.147 4.492 4.640 -0.002 0.000 0.199 229 D C 1.417 177.813 176.300 0.160 0.000 0.984 229 D CA 0.804 54.903 54.000 0.166 0.000 0.834 229 D CB -0.193 40.739 40.800 0.220 0.000 0.955 229 D HN 0.147 nan 8.370 nan 0.000 0.465 230 F N 1.102 121.020 119.950 -0.054 0.000 2.186 230 F HA -0.018 4.508 4.527 -0.002 0.000 0.299 230 F C 2.084 177.823 175.800 -0.101 0.000 1.090 230 F CA 0.705 58.519 58.000 -0.310 0.000 1.307 230 F CB -0.214 38.558 39.000 -0.380 0.000 1.019 230 F HN -0.134 nan 8.300 nan 0.000 0.489 231 I N 0.117 120.639 120.570 -0.081 0.000 2.179 231 I HA -0.330 3.839 4.170 -0.002 0.000 0.242 231 I C 2.676 178.719 176.117 -0.123 0.000 1.088 231 I CA 1.282 62.515 61.300 -0.111 0.000 1.357 231 I CB -0.885 37.119 38.000 0.007 0.000 1.051 231 I HN 0.208 nan 8.210 nan 0.000 0.409 232 A N -0.017 122.775 122.820 -0.046 0.000 1.940 232 A HA -0.300 4.018 4.320 -0.002 0.000 0.219 232 A C 2.275 179.846 177.584 -0.021 0.000 1.176 232 A CA 1.569 53.597 52.037 -0.015 0.000 0.631 232 A CB -1.088 17.938 19.000 0.042 0.000 0.814 232 A HN 0.537 nan 8.150 nan 0.000 0.446 233 Y N 0.498 120.688 120.300 -0.183 0.000 2.333 233 Y HA -0.112 4.436 4.550 -0.002 0.000 0.290 233 Y C 1.794 177.559 175.900 -0.225 0.000 1.144 233 Y CA 1.433 59.424 58.100 -0.181 0.000 1.228 233 Y CB -0.254 38.047 38.460 -0.266 0.000 0.985 233 Y HN 0.239 nan 8.280 nan 0.000 0.542 234 L N -0.979 120.065 121.223 -0.297 0.000 2.353 234 L HA -0.169 4.170 4.340 -0.002 0.000 0.220 234 L C 1.638 178.479 176.870 -0.048 0.000 1.133 234 L CA 1.262 55.994 54.840 -0.180 0.000 0.798 234 L CB -0.344 41.645 42.059 -0.117 0.000 0.922 234 L HN 0.088 nan 8.230 nan 0.000 0.445 235 S N -1.271 114.362 115.700 -0.112 0.000 2.568 235 S HA 0.078 4.547 4.470 -0.002 0.000 0.232 235 S C 0.787 175.330 174.600 -0.095 0.000 0.975 235 S CA -0.278 57.869 58.200 -0.088 0.000 0.949 235 S CB 0.255 63.388 63.200 -0.111 0.000 0.829 235 S HN 0.467 nan 8.310 nan 0.000 0.479 236 S N 1.242 116.828 115.700 -0.191 0.000 2.600 236 S HA 0.327 4.796 4.470 -0.002 0.000 0.265 236 S C 0.970 175.477 174.600 -0.155 0.000 1.325 236 S CA -0.541 57.538 58.200 -0.202 0.000 1.002 236 S CB 0.864 63.827 63.200 -0.395 0.000 0.921 236 S HN 0.196 nan 8.310 nan 0.000 0.554 237 K N 0.934 121.278 120.400 -0.093 0.000 2.063 237 K HA -0.151 4.168 4.320 -0.002 0.000 0.208 237 K C 2.171 178.727 176.600 -0.074 0.000 1.048 237 K CA 2.032 58.289 56.287 -0.051 0.000 0.928 237 K CB -0.241 32.247 32.500 -0.020 0.000 0.713 237 K HN 0.730 nan 8.250 nan 0.000 0.442 238 E N 0.204 120.332 120.200 -0.119 0.000 2.106 238 E HA -0.169 4.180 4.350 -0.002 0.000 0.192 238 E C 1.984 178.488 176.600 -0.161 0.000 0.984 238 E CA 1.079 57.417 56.400 -0.104 0.000 0.806 238 E CB -0.060 29.624 29.700 -0.027 0.000 0.750 238 E HN 0.340 nan 8.360 nan 0.000 0.458 239 A N 1.517 124.155 122.820 -0.303 0.000 1.897 239 A HA -0.179 4.140 4.320 -0.002 0.000 0.215 239 A C 1.922 179.494 177.584 -0.019 0.000 1.181 239 A CA 1.256 53.159 52.037 -0.223 0.000 0.620 239 A CB -0.220 18.604 19.000 -0.295 0.000 0.821 239 A HN 0.019 nan 8.150 nan 0.000 0.443 240 K N -0.399 120.016 120.400 0.025 0.000 2.063 240 K HA -0.222 4.097 4.320 -0.002 0.000 0.208 240 K C 2.112 178.716 176.600 0.007 0.000 1.048 240 K CA 1.668 58.004 56.287 0.083 0.000 0.928 240 K CB -0.170 32.389 32.500 0.099 0.000 0.713 240 K HN 0.720 nan 8.250 nan 0.000 0.442 241 E N 1.124 121.309 120.200 -0.024 0.000 2.058 241 E HA -0.219 4.130 4.350 -0.002 0.000 0.194 241 E C 1.950 178.513 176.600 -0.061 0.000 0.997 241 E CA 1.338 57.715 56.400 -0.038 0.000 0.801 241 E CB -0.046 29.631 29.700 -0.039 0.000 0.746 241 E HN 0.259 nan 8.360 nan 0.000 0.450 242 I N -0.102 120.408 120.570 -0.100 0.000 2.202 242 I HA -0.220 3.949 4.170 -0.002 0.000 0.242 242 I C 2.038 178.081 176.117 -0.123 0.000 1.091 242 I CA 0.762 61.981 61.300 -0.135 0.000 1.368 242 I CB -0.273 37.601 38.000 -0.210 0.000 1.058 242 I HN 0.131 nan 8.210 nan 0.000 0.410 243 F N 1.302 121.102 119.950 -0.251 0.000 2.126 243 F HA -0.267 4.259 4.527 -0.002 0.000 0.299 243 F C 2.578 178.336 175.800 -0.070 0.000 1.096 243 F CA 1.721 59.513 58.000 -0.346 0.000 1.255 243 F CB -0.527 37.840 39.000 -1.055 0.000 0.997 243 F HN -0.065 nan 8.300 nan 0.000 0.479 244 K N 0.575 121.007 120.400 0.054 0.000 2.103 244 K HA -0.202 4.117 4.320 -0.002 0.000 0.207 244 K C 1.988 178.586 176.600 -0.003 0.000 1.048 244 K CA 1.358 57.659 56.287 0.024 0.000 0.930 244 K CB -0.071 32.421 32.500 -0.013 0.000 0.716 244 K HN 0.171 nan 8.250 nan 0.000 0.444 245 K N -0.542 119.824 120.400 -0.056 0.000 2.147 245 K HA -0.164 4.154 4.320 -0.002 0.000 0.205 245 K C 1.403 177.831 176.600 -0.287 0.000 1.049 245 K CA 1.335 57.502 56.287 -0.201 0.000 0.936 245 K CB -0.051 32.257 32.500 -0.320 0.000 0.722 245 K HN 0.281 nan 8.250 nan 0.000 0.446 246 Y N -0.351 119.936 120.300 -0.020 0.000 2.466 246 Y HA 0.119 4.668 4.550 -0.002 0.000 0.272 246 Y C 1.367 177.212 175.900 -0.091 0.000 1.169 246 Y CA 0.409 58.501 58.100 -0.013 0.000 1.285 246 Y CB 0.827 39.336 38.460 0.081 0.000 1.078 246 Y HN 0.251 nan 8.280 nan 0.000 0.523 247 G N -1.547 107.267 108.800 0.023 0.000 2.159 247 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.227 247 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.227 247 G C -0.284 174.522 174.900 -0.157 0.000 0.986 247 G CA -0.555 44.494 45.100 -0.085 0.000 0.651 247 G HN 0.278 nan 8.290 nan 0.000 0.523 248 W N 0.899 122.176 121.300 -0.040 0.000 2.272 248 W HA 0.761 5.420 4.660 -0.003 0.000 0.318 248 W C 1.014 177.390 176.519 -0.238 0.000 1.255 248 W CA -0.491 56.773 57.345 -0.135 0.000 1.200 248 W CB 0.596 29.939 29.460 -0.195 0.000 1.170 248 W HN 0.104 nan 8.180 nan 0.000 0.549 249 R N 1.334 121.709 120.500 -0.208 0.000 2.888 249 R HA 0.323 4.661 4.340 -0.002 0.000 0.266 249 R C 0.415 176.300 176.300 -0.692 0.000 1.020 249 R CA -0.869 54.917 56.100 -0.524 0.000 0.963 249 R CB 2.199 32.032 30.300 -0.779 0.000 1.197 249 R HN 0.517 nan 8.270 nan 0.000 0.481 250 E N -0.288 119.565 120.200 -0.578 0.000 2.421 250 E HA 0.059 4.408 4.350 -0.002 0.000 0.209 250 E C -0.486 176.055 176.600 -0.099 0.000 0.871 250 E CA 0.260 56.432 56.400 -0.379 0.000 1.064 250 E CB 0.722 30.212 29.700 -0.349 0.000 1.075 250 E HN 0.548 nan 8.360 nan 0.000 0.513 251 H N 0.000 119.134 119.070 0.106 0.000 2.539 251 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 251 H CA 0.000 56.165 56.048 0.196 0.000 1.023 251 H CB 0.000 29.815 29.762 0.089 0.000 1.292 251 H HN 0.000 nan 8.280 nan 0.000 0.496