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 2fme_1_A DATA FIRST_RESID 17 DATA SEQUENCE KNIQVVVRCR PFNLAERKAS AHSIVECDPV RKEVSVRTGG XXXXSSRKTY DATA SEQUENCE TFDMVFGAST KQIDVYRSVV CPILDEVIMG YNCTIFAYGQ TGTGKTFTME DATA SEQUENCE GERSPNEEYT WEEDPLAGII PRTLHQIFEK LTDNGTEFSV KVSLLEIYNE DATA SEQUENCE ELFDLLNPSS DVSERLQMFD DPRNKRGVII KGLEEITVHN KDEVYQILEK DATA SEQUENCE GAAKRTTAAT LMNAYSSRSH SVFSVTIHMK XXXXXXXXXV KIGKLNLVDL DATA SEQUENCE AGSENIGRXX XXXXXXXXXX XINQSLLTLG RVITALVERT PHVPYRESKL DATA SEQUENCE TRILQDSLGG RTRTSIIATI SPASLNLEET LSTLEYAHRA KNILNKP 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.581 176.600 -0.031 0.000 0.988 17 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 17 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 18 N N 0.912 119.594 118.700 -0.030 0.000 2.225 18 N HA 0.138 4.878 4.740 -0.001 0.000 0.257 18 N C -0.142 175.356 175.510 -0.020 0.000 1.252 18 N CA 0.246 53.278 53.050 -0.029 0.000 0.833 18 N CB 0.185 38.650 38.487 -0.036 0.000 1.068 18 N HN 0.440 nan 8.380 nan 0.000 0.468 19 I N 2.060 122.623 120.570 -0.012 0.000 2.588 19 I HA -0.073 4.097 4.170 -0.001 0.000 0.283 19 I C 0.708 176.835 176.117 0.017 0.000 1.119 19 I CA 0.289 61.595 61.300 0.011 0.000 1.419 19 I CB 0.485 38.499 38.000 0.023 0.000 1.394 19 I HN 0.362 nan 8.210 nan 0.000 0.562 20 Q N 4.956 124.777 119.800 0.035 0.000 2.243 20 Q HA 0.501 4.841 4.340 -0.001 0.000 0.252 20 Q C -1.101 174.952 176.000 0.087 0.000 0.909 20 Q CA -0.572 55.261 55.803 0.049 0.000 0.922 20 Q CB 2.342 31.104 28.738 0.039 0.000 1.215 20 Q HN 0.402 nan 8.270 nan 0.000 0.427 21 V N 2.776 122.762 119.914 0.120 0.000 2.588 21 V HA 0.571 4.690 4.120 -0.001 0.000 0.304 21 V C -0.281 175.920 176.094 0.178 0.000 1.042 21 V CA -0.815 61.586 62.300 0.169 0.000 0.877 21 V CB 1.749 33.725 31.823 0.256 0.000 0.996 21 V HN 0.627 nan 8.190 nan 0.000 0.425 22 V N 2.626 122.584 119.914 0.075 0.000 2.962 22 V HA 0.889 5.009 4.120 -0.001 0.000 0.313 22 V C -0.860 175.143 176.094 -0.151 0.000 1.099 22 V CA -0.732 61.565 62.300 -0.005 0.000 0.971 22 V CB 2.147 34.039 31.823 0.115 0.000 1.028 22 V HN 0.511 nan 8.190 nan 0.000 0.430 23 V N 3.368 123.126 119.914 -0.260 0.000 2.628 23 V HA 0.692 4.812 4.120 -0.001 0.000 0.306 23 V C -0.082 176.003 176.094 -0.015 0.000 1.045 23 V CA -0.632 61.502 62.300 -0.277 0.000 0.905 23 V CB 1.789 33.294 31.823 -0.529 0.000 0.997 23 V HN 1.055 nan 8.190 nan 0.000 0.436 24 R N 2.824 123.340 120.500 0.026 0.000 2.483 24 R HA 0.531 4.870 4.340 -0.001 0.000 0.303 24 R C -1.272 175.036 176.300 0.014 0.000 0.987 24 R CA -0.338 55.824 56.100 0.104 0.000 0.881 24 R CB 1.410 31.792 30.300 0.136 0.000 1.177 24 R HN 0.804 nan 8.270 nan 0.000 0.451 25 C N 5.704 125.004 119.300 0.001 0.000 2.330 25 C HA 0.487 4.946 4.460 -0.001 0.000 0.344 25 C C 0.533 175.470 174.990 -0.087 0.000 1.273 25 C CA -0.643 58.339 59.018 -0.061 0.000 1.879 25 C CB 0.111 27.809 27.740 -0.070 0.000 2.376 25 C HN 0.973 nan 8.230 nan 0.000 0.534 26 R N 7.115 127.531 120.500 -0.140 0.000 2.560 26 R HA 0.667 5.006 4.340 -0.001 0.000 0.270 26 R C -2.577 173.584 176.300 -0.233 0.000 1.074 26 R CA -0.858 55.132 56.100 -0.184 0.000 1.140 26 R CB 0.312 30.486 30.300 -0.209 0.000 1.073 26 R HN 0.523 nan 8.270 nan 0.000 0.527 27 P HA 0.134 nan 4.420 nan 0.000 0.280 27 P C -0.780 176.396 177.300 -0.207 0.000 1.272 27 P CA -0.571 62.416 63.100 -0.187 0.000 0.819 27 P CB 0.520 32.174 31.700 -0.077 0.000 1.122 28 F N 0.730 120.652 119.950 -0.045 0.000 2.496 28 F HA 0.087 4.613 4.527 -0.001 0.000 0.344 28 F C 1.400 177.173 175.800 -0.046 0.000 1.155 28 F CA 0.557 58.533 58.000 -0.040 0.000 1.302 28 F CB 0.006 38.992 39.000 -0.023 0.000 1.159 28 F HN 0.346 nan 8.300 nan 0.000 0.595 29 N N 2.726 121.529 118.700 0.172 0.000 2.483 29 N HA 0.248 4.988 4.740 -0.001 0.000 0.267 29 N C 0.313 175.865 175.510 0.071 0.000 0.998 29 N CA -0.616 52.478 53.050 0.074 0.000 0.918 29 N CB 1.135 39.633 38.487 0.018 0.000 1.215 29 N HN 0.428 nan 8.380 nan 0.000 0.500 30 L N 1.144 122.396 121.223 0.049 0.000 2.488 30 L HA -0.422 3.918 4.340 -0.001 0.000 0.235 30 L C 1.843 178.726 176.870 0.022 0.000 1.170 30 L CA 2.844 57.700 54.840 0.027 0.000 0.810 30 L CB -1.895 40.175 42.059 0.018 0.000 1.014 30 L HN 0.890 nan 8.230 nan 0.000 0.417 31 A N -0.960 121.875 122.820 0.024 0.000 2.253 31 A HA -0.115 4.204 4.320 -0.001 0.000 0.203 31 A C 1.609 179.213 177.584 0.033 0.000 1.272 31 A CA 1.003 53.052 52.037 0.020 0.000 0.847 31 A CB -0.673 18.338 19.000 0.018 0.000 0.772 31 A HN 0.636 nan 8.150 nan 0.000 0.494 32 E N -0.545 119.686 120.200 0.051 0.000 2.496 32 E HA 0.133 4.483 4.350 -0.001 0.000 0.200 32 E C 0.400 176.987 176.600 -0.021 0.000 1.016 32 E CA -0.182 56.274 56.400 0.094 0.000 0.962 32 E CB 0.231 30.096 29.700 0.275 0.000 1.071 32 E HN 0.332 nan 8.360 nan 0.000 0.457 33 R N -0.701 119.765 120.500 -0.058 0.000 2.519 33 R HA 0.192 4.531 4.340 -0.001 0.000 0.375 33 R C 0.970 177.238 176.300 -0.054 0.000 0.926 33 R CA -0.035 55.996 56.100 -0.115 0.000 1.166 33 R CB 0.457 30.670 30.300 -0.145 0.000 1.626 33 R HN -0.026 nan 8.270 nan 0.000 0.529 34 K N 1.095 121.481 120.400 -0.023 0.000 2.019 34 K HA 0.200 4.520 4.320 -0.001 0.000 0.209 34 K C 1.416 178.015 176.600 -0.002 0.000 1.032 34 K CA 1.122 57.403 56.287 -0.010 0.000 0.947 34 K CB -0.010 32.490 32.500 -0.001 0.000 0.757 34 K HN 0.009 nan 8.250 nan 0.000 0.444 35 A N 1.540 124.365 122.820 0.008 0.000 2.176 35 A HA 0.040 4.360 4.320 -0.001 0.000 0.214 35 A C -0.491 177.106 177.584 0.022 0.000 1.327 35 A CA 0.334 52.381 52.037 0.016 0.000 1.015 35 A CB -0.869 18.144 19.000 0.021 0.000 0.818 35 A HN 0.302 nan 8.150 nan 0.000 0.500 36 S N -1.959 113.751 115.700 0.016 0.000 3.312 36 S HA 0.152 4.622 4.470 -0.001 0.000 0.667 36 S C -0.178 174.462 174.600 0.067 0.000 0.777 36 S CA 0.627 58.845 58.200 0.031 0.000 1.365 36 S CB -1.410 61.809 63.200 0.031 0.000 1.146 36 S HN 2.294 nan 8.310 nan 0.000 0.726 37 A N 3.384 126.255 122.820 0.086 0.000 2.580 37 A HA 0.638 4.957 4.320 -0.001 0.000 0.301 37 A C -0.861 176.801 177.584 0.130 0.000 1.054 37 A CA -0.850 51.269 52.037 0.136 0.000 0.751 37 A CB 0.969 20.026 19.000 0.096 0.000 1.275 37 A HN 1.136 nan 8.150 nan 0.000 0.403 38 H N 0.179 119.269 119.070 0.034 0.000 2.670 38 H HA 0.766 5.322 4.556 -0.001 0.000 0.361 38 H C -0.122 175.332 175.328 0.209 0.000 1.169 38 H CA -0.538 55.526 56.048 0.027 0.000 1.198 38 H CB 1.557 31.330 29.762 0.018 0.000 1.700 38 H HN 0.579 nan 8.280 nan 0.000 0.542 39 S N 1.294 117.187 115.700 0.322 0.000 2.466 39 S HA 0.107 4.577 4.470 -0.001 0.000 0.286 39 S C 1.356 176.022 174.600 0.109 0.000 1.221 39 S CA -0.688 57.729 58.200 0.362 0.000 1.091 39 S CB -1.036 62.424 63.200 0.433 0.000 0.956 39 S HN 0.588 nan 8.310 nan 0.000 0.501 40 I N 3.287 123.847 120.570 -0.016 0.000 3.875 40 I HA 0.423 4.593 4.170 -0.001 0.000 0.329 40 I C -0.536 175.591 176.117 0.017 0.000 1.295 40 I CA -0.351 60.934 61.300 -0.025 0.000 1.129 40 I CB 0.344 38.284 38.000 -0.100 0.000 1.008 40 I HN 0.244 nan 8.210 nan 0.000 0.413 41 V N 2.093 122.018 119.914 0.018 0.000 2.448 41 V HA 0.409 4.528 4.120 -0.001 0.000 0.295 41 V C -0.402 175.713 176.094 0.035 0.000 1.025 41 V CA -0.410 61.901 62.300 0.018 0.000 0.859 41 V CB 1.718 33.527 31.823 -0.023 0.000 0.988 41 V HN 0.275 nan 8.190 nan 0.000 0.431 42 E N 3.381 123.609 120.200 0.047 0.000 2.185 42 E HA 0.447 4.797 4.350 -0.001 0.000 0.261 42 E C -1.419 175.210 176.600 0.050 0.000 0.879 42 E CA -0.490 55.939 56.400 0.049 0.000 0.756 42 E CB 1.866 31.597 29.700 0.051 0.000 1.152 42 E HN 0.614 nan 8.360 nan 0.000 0.416 43 C N 2.168 121.493 119.300 0.041 0.000 2.329 43 C HA 0.374 4.833 4.460 -0.001 0.000 0.329 43 C C -0.022 174.989 174.990 0.036 0.000 1.275 43 C CA -0.726 58.316 59.018 0.040 0.000 1.726 43 C CB 0.462 28.219 27.740 0.029 0.000 2.291 43 C HN 0.680 nan 8.230 nan 0.000 0.514 44 D N 3.323 123.743 120.400 0.034 0.000 2.438 44 D HA 0.270 4.910 4.640 -0.001 0.000 0.257 44 D C -1.829 174.476 176.300 0.009 0.000 1.148 44 D CA -1.538 52.476 54.000 0.025 0.000 0.902 44 D CB 1.590 42.406 40.800 0.027 0.000 1.062 44 D HN 0.151 nan 8.370 nan 0.000 0.518 45 P HA -0.169 nan 4.420 nan 0.000 0.216 45 P C 1.602 178.886 177.300 -0.028 0.000 1.153 45 P CA 0.765 63.843 63.100 -0.037 0.000 0.858 45 P CB 0.485 32.179 31.700 -0.009 0.000 0.789 46 V N -0.413 119.498 119.914 -0.004 0.000 2.427 46 V HA -0.165 3.955 4.120 -0.001 0.000 0.248 46 V C 2.060 178.153 176.094 -0.001 0.000 1.051 46 V CA 1.745 64.044 62.300 -0.001 0.000 1.048 46 V CB -1.062 30.766 31.823 0.007 0.000 0.666 46 V HN 0.111 nan 8.190 nan 0.000 0.456 47 R N -0.192 120.310 120.500 0.004 0.000 2.334 47 R HA 0.189 4.528 4.340 -0.001 0.000 0.216 47 R C 0.472 176.781 176.300 0.015 0.000 0.905 47 R CA -0.154 55.951 56.100 0.008 0.000 1.064 47 R CB 0.003 30.309 30.300 0.011 0.000 1.046 47 R HN 0.397 nan 8.270 nan 0.000 0.508 48 K N 1.276 121.682 120.400 0.010 0.000 3.035 48 K HA -0.222 4.098 4.320 -0.001 0.000 0.262 48 K C -0.860 175.795 176.600 0.091 0.000 1.024 48 K CA 0.974 57.277 56.287 0.027 0.000 0.748 48 K CB -1.311 31.203 32.500 0.023 0.000 1.247 48 K HN 0.413 nan 8.250 nan 0.000 0.482 49 E N 0.114 120.364 120.200 0.084 0.000 2.244 49 E HA 0.549 4.899 4.350 -0.001 0.000 0.266 49 E C -1.130 175.557 176.600 0.146 0.000 0.914 49 E CA -0.969 55.505 56.400 0.123 0.000 0.794 49 E CB 2.803 32.542 29.700 0.065 0.000 1.210 49 E HN 0.037 nan 8.360 nan 0.000 0.414 50 V N 1.536 121.581 119.914 0.219 0.000 2.531 50 V HA 0.472 4.592 4.120 -0.001 0.000 0.301 50 V C -1.177 175.037 176.094 0.199 0.000 1.034 50 V CA -0.218 62.198 62.300 0.193 0.000 0.865 50 V CB 1.837 33.790 31.823 0.217 0.000 0.995 50 V HN 0.597 nan 8.190 nan 0.000 0.424 51 S N 4.821 120.596 115.700 0.125 0.000 2.473 51 S HA 0.815 5.285 4.470 -0.001 0.000 0.307 51 S C -0.982 173.677 174.600 0.098 0.000 1.094 51 S CA -0.490 57.769 58.200 0.098 0.000 1.070 51 S CB 1.541 64.774 63.200 0.054 0.000 1.019 51 S HN 0.749 nan 8.310 nan 0.000 0.480 52 V N 5.469 125.448 119.914 0.107 0.000 2.495 52 V HA 0.517 4.636 4.120 -0.001 0.000 0.298 52 V C 0.291 176.425 176.094 0.066 0.000 1.031 52 V CA -0.922 61.433 62.300 0.092 0.000 0.871 52 V CB 1.560 33.461 31.823 0.131 0.000 0.988 52 V HN 0.823 nan 8.190 nan 0.000 0.432 53 R N 2.371 122.904 120.500 0.056 0.000 2.272 53 R HA 0.210 4.549 4.340 -0.001 0.000 0.334 53 R C 1.104 177.438 176.300 0.056 0.000 1.117 53 R CA 0.471 56.608 56.100 0.061 0.000 0.966 53 R CB 0.636 30.987 30.300 0.084 0.000 1.049 53 R HN 0.985 nan 8.270 nan 0.000 0.477 54 T N -0.033 114.552 114.554 0.053 0.000 3.060 54 T HA 0.119 4.468 4.350 -0.001 0.000 0.249 54 T C 1.013 175.742 174.700 0.049 0.000 1.079 54 T CA 0.030 62.160 62.100 0.049 0.000 1.013 54 T CB 0.466 69.362 68.868 0.046 0.000 0.975 54 T HN 0.476 nan 8.240 nan 0.000 0.518 55 G N 0.290 109.121 108.800 0.052 0.000 2.353 55 G HA2 0.476 4.435 3.960 -0.001 0.000 0.239 55 G HA3 0.476 4.435 3.960 -0.001 0.000 0.239 55 G C 0.185 175.119 174.900 0.057 0.000 1.295 55 G CA -0.041 45.088 45.100 0.048 0.000 0.884 55 G HN 0.664 nan 8.290 nan 0.000 0.537 62 S N 2.121 117.834 115.700 0.023 0.000 2.690 62 S HA 0.902 5.372 4.470 -0.001 0.000 0.291 62 S C -0.192 174.419 174.600 0.018 0.000 1.138 62 S CA -0.524 57.684 58.200 0.014 0.000 1.013 62 S CB 0.846 64.053 63.200 0.012 0.000 1.053 62 S HN 0.702 nan 8.310 nan 0.000 0.539 63 R N 1.000 121.502 120.500 0.004 0.000 2.728 63 R HA 0.503 4.843 4.340 -0.001 0.000 0.274 63 R C -2.033 174.249 176.300 -0.029 0.000 1.032 63 R CA -1.138 54.965 56.100 0.006 0.000 0.866 63 R CB 0.850 31.159 30.300 0.015 0.000 1.263 63 R HN 0.486 nan 8.270 nan 0.000 0.475 64 K N 0.918 121.301 120.400 -0.029 0.000 2.345 64 K HA 0.460 4.780 4.320 -0.001 0.000 0.255 64 K C -1.200 175.292 176.600 -0.181 0.000 0.934 64 K CA -0.780 55.422 56.287 -0.142 0.000 0.801 64 K CB 2.704 35.149 32.500 -0.093 0.000 1.137 64 K HN 0.575 nan 8.250 nan 0.000 0.424 65 T N 1.820 116.157 114.554 -0.363 0.000 2.887 65 T HA 0.558 4.907 4.350 -0.001 0.000 0.288 65 T C -1.310 173.072 174.700 -0.529 0.000 1.021 65 T CA -0.638 61.317 62.100 -0.243 0.000 1.000 65 T CB 0.601 69.397 68.868 -0.121 0.000 1.034 65 T HN 0.305 nan 8.240 nan 0.000 0.467 66 Y N -0.052 120.211 120.300 -0.061 0.000 2.504 66 Y HA 0.523 5.073 4.550 -0.001 0.000 0.344 66 Y C 0.303 176.125 175.900 -0.130 0.000 1.023 66 Y CA -1.034 56.936 58.100 -0.216 0.000 1.020 66 Y CB 1.961 40.299 38.460 -0.202 0.000 1.282 66 Y HN 0.479 nan 8.280 nan 0.000 0.454 67 T N 3.477 117.968 114.554 -0.104 0.000 2.824 67 T HA 0.676 5.025 4.350 -0.001 0.000 0.280 67 T C -0.993 173.545 174.700 -0.269 0.000 0.995 67 T CA -0.470 61.601 62.100 -0.048 0.000 1.009 67 T CB 0.430 69.285 68.868 -0.023 0.000 0.955 67 T HN 0.321 nan 8.240 nan 0.000 0.452 68 F N 0.218 120.221 119.950 0.090 0.000 2.654 68 F HA 0.379 4.906 4.527 -0.000 0.000 0.334 68 F C 1.475 177.274 175.800 -0.002 0.000 1.078 68 F CA -1.099 56.934 58.000 0.056 0.000 0.986 68 F CB 1.147 40.171 39.000 0.039 0.000 1.362 68 F HN 0.463 nan 8.300 nan 0.000 0.498 69 D N 0.416 120.933 120.400 0.194 0.000 2.218 69 D HA -0.036 4.604 4.640 -0.001 0.000 0.204 69 D C 0.163 176.479 176.300 0.028 0.000 0.976 69 D CA 1.777 55.824 54.000 0.078 0.000 0.853 69 D CB 0.252 41.093 40.800 0.068 0.000 0.939 69 D HN 0.263 nan 8.370 nan 0.000 0.481 70 M N -0.509 119.099 119.600 0.013 0.000 2.534 70 M HA 0.265 4.745 4.480 -0.001 0.000 0.280 70 M C -1.647 174.484 176.300 -0.282 0.000 1.217 70 M CA -0.559 54.620 55.300 -0.201 0.000 0.893 70 M CB 3.683 36.090 32.600 -0.321 0.000 1.730 70 M HN -0.445 nan 8.290 nan 0.000 0.483 71 V N 2.098 121.741 119.914 -0.452 0.000 2.623 71 V HA 0.594 4.713 4.120 -0.001 0.000 0.304 71 V C -1.623 174.176 176.094 -0.492 0.000 1.054 71 V CA -0.543 61.554 62.300 -0.338 0.000 0.882 71 V CB 2.114 33.883 31.823 -0.089 0.000 1.002 71 V HN 0.630 nan 8.190 nan 0.000 0.424 72 F N 2.466 122.415 119.950 -0.002 0.000 2.449 72 F HA 0.759 5.286 4.527 -0.000 0.000 0.342 72 F C 0.938 176.733 175.800 -0.008 0.000 1.127 72 F CA -0.560 57.442 58.000 0.004 0.000 0.975 72 F CB 1.863 40.867 39.000 0.006 0.000 1.146 72 F HN 0.593 nan 8.300 nan 0.000 0.444 73 G N 0.869 109.769 108.800 0.166 0.000 2.580 73 G HA2 0.427 4.387 3.960 -0.001 0.000 0.278 73 G HA3 0.427 4.387 3.960 -0.001 0.000 0.278 73 G C 0.905 175.844 174.900 0.065 0.000 1.212 73 G CA -0.200 44.950 45.100 0.085 0.000 0.939 73 G HN 0.858 nan 8.290 nan 0.000 0.513 74 A N -0.247 122.580 122.820 0.013 0.000 2.032 74 A HA -0.119 4.201 4.320 -0.001 0.000 0.221 74 A C 2.567 180.153 177.584 0.003 0.000 1.165 74 A CA 2.767 54.790 52.037 -0.023 0.000 0.645 74 A CB -0.671 18.295 19.000 -0.057 0.000 0.807 74 A HN 1.299 nan 8.150 nan 0.000 0.453 75 S N -1.076 114.644 115.700 0.033 0.000 2.522 75 S HA 0.019 4.489 4.470 -0.001 0.000 0.227 75 S C 0.785 175.414 174.600 0.048 0.000 0.986 75 S CA 0.679 58.903 58.200 0.040 0.000 0.929 75 S CB -0.923 62.306 63.200 0.048 0.000 0.769 75 S HN 0.385 nan 8.310 nan 0.000 0.529 76 T N 4.098 118.691 114.554 0.065 0.000 2.871 76 T HA 0.146 4.496 4.350 -0.001 0.000 0.296 76 T C 0.106 174.822 174.700 0.027 0.000 0.998 76 T CA 0.241 62.376 62.100 0.059 0.000 1.162 76 T CB 0.277 69.192 68.868 0.079 0.000 0.947 76 T HN 0.227 nan 8.240 nan 0.000 0.536 77 K N 2.863 123.270 120.400 0.012 0.000 2.139 77 K HA 0.281 4.601 4.320 -0.001 0.000 0.243 77 K C 1.523 178.113 176.600 -0.017 0.000 0.983 77 K CA -0.864 55.436 56.287 0.022 0.000 0.890 77 K CB 1.009 33.517 32.500 0.014 0.000 1.090 77 K HN 0.479 nan 8.250 nan 0.000 0.445 78 Q N 0.616 120.413 119.800 -0.005 0.000 2.077 78 Q HA -0.204 4.136 4.340 -0.001 0.000 0.206 78 Q C 1.840 177.804 176.000 -0.060 0.000 0.989 78 Q CA 1.517 57.281 55.803 -0.064 0.000 0.853 78 Q CB -0.415 28.244 28.738 -0.131 0.000 0.907 78 Q HN 0.542 nan 8.270 nan 0.000 0.418 79 I N 1.911 122.449 120.570 -0.053 0.000 2.264 79 I HA -0.246 3.923 4.170 -0.001 0.000 0.248 79 I C 1.291 177.413 176.117 0.009 0.000 1.111 79 I CA 1.542 62.831 61.300 -0.019 0.000 1.382 79 I CB -0.296 37.683 38.000 -0.035 0.000 1.060 79 I HN 0.051 nan 8.210 nan 0.000 0.418 80 D N -0.127 120.252 120.400 -0.034 0.000 2.117 80 D HA -0.131 4.508 4.640 -0.001 0.000 0.197 80 D C 2.409 178.613 176.300 -0.160 0.000 0.987 80 D CA 1.512 55.481 54.000 -0.051 0.000 0.829 80 D CB -0.379 40.394 40.800 -0.046 0.000 0.961 80 D HN 0.301 nan 8.370 nan 0.000 0.460 81 V N 0.567 120.317 119.914 -0.273 0.000 2.358 81 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 81 V C 2.197 178.204 176.094 -0.144 0.000 1.047 81 V CA 1.272 63.327 62.300 -0.408 0.000 1.035 81 V CB -0.614 31.000 31.823 -0.348 0.000 0.658 81 V HN 0.137 nan 8.190 nan 0.000 0.452 82 Y N 1.375 121.589 120.300 -0.143 0.000 2.089 82 Y HA -0.231 4.319 4.550 -0.000 0.000 0.282 82 Y C 2.772 178.644 175.900 -0.046 0.000 1.139 82 Y CA 1.873 59.924 58.100 -0.081 0.000 1.123 82 Y CB -0.257 38.162 38.460 -0.069 0.000 0.980 82 Y HN 0.090 nan 8.280 nan 0.000 0.493 83 R N -0.724 119.822 120.500 0.077 0.000 2.096 83 R HA -0.174 4.166 4.340 -0.001 0.000 0.240 83 R C 2.437 178.724 176.300 -0.022 0.000 1.139 83 R CA 1.865 57.981 56.100 0.027 0.000 0.952 83 R CB -0.641 29.700 30.300 0.067 0.000 0.854 83 R HN 0.224 nan 8.270 nan 0.000 0.436 84 S N -0.294 115.414 115.700 0.014 0.000 2.395 84 S HA -0.016 4.454 4.470 -0.001 0.000 0.225 84 S C 1.964 176.604 174.600 0.066 0.000 1.027 84 S CA 0.884 59.134 58.200 0.084 0.000 0.965 84 S CB 0.274 63.627 63.200 0.255 0.000 0.812 84 S HN 0.076 nan 8.310 nan 0.000 0.482 85 V N 0.472 120.392 119.914 0.010 0.000 2.599 85 V HA 0.067 4.187 4.120 -0.001 0.000 0.237 85 V C 2.171 178.192 176.094 -0.121 0.000 1.081 85 V CA 0.661 62.961 62.300 -0.001 0.000 1.107 85 V CB -0.486 31.364 31.823 0.046 0.000 0.808 85 V HN 0.263 nan 8.190 nan 0.000 0.486 86 V N -0.547 119.211 119.914 -0.261 0.000 2.270 86 V HA -0.292 3.828 4.120 -0.001 0.000 0.245 86 V C 2.573 178.365 176.094 -0.503 0.000 1.043 86 V CA 2.138 64.181 62.300 -0.429 0.000 1.014 86 V CB -0.835 30.576 31.823 -0.687 0.000 0.645 86 V HN 0.720 nan 8.190 nan 0.000 0.447 87 C N 1.289 120.206 119.300 -0.638 0.000 2.376 87 C HA -0.154 4.306 4.460 -0.001 0.000 0.275 87 C C 0.719 175.596 174.990 -0.190 0.000 1.200 87 C CA 2.226 61.015 59.018 -0.382 0.000 1.756 87 C CB -1.722 25.885 27.740 -0.223 0.000 2.050 87 C HN 0.453 nan 8.230 nan 0.000 0.460 88 P HA -0.105 nan 4.420 nan 0.000 0.215 88 P C 1.561 178.816 177.300 -0.074 0.000 1.157 88 P CA 1.736 64.789 63.100 -0.078 0.000 0.874 88 P CB -0.205 31.461 31.700 -0.057 0.000 0.790 89 I N -1.650 118.863 120.570 -0.095 0.000 2.315 89 I HA -0.207 3.963 4.170 -0.001 0.000 0.248 89 I C 2.200 178.279 176.117 -0.063 0.000 1.117 89 I CA 0.927 62.182 61.300 -0.076 0.000 1.404 89 I CB -0.573 37.380 38.000 -0.078 0.000 1.071 89 I HN -0.053 nan 8.210 nan 0.000 0.419 90 L N 0.848 122.016 121.223 -0.093 0.000 2.046 90 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 90 L C 1.941 178.784 176.870 -0.045 0.000 1.077 90 L CA 1.979 56.779 54.840 -0.067 0.000 0.747 90 L CB -0.901 41.113 42.059 -0.076 0.000 0.896 90 L HN 0.170 nan 8.230 nan 0.000 0.432 91 D N -0.249 120.124 120.400 -0.044 0.000 2.123 91 D HA -0.187 4.452 4.640 -0.001 0.000 0.196 91 D C 2.043 178.356 176.300 0.021 0.000 0.992 91 D CA 1.326 55.314 54.000 -0.021 0.000 0.833 91 D CB 0.000 40.791 40.800 -0.016 0.000 0.954 91 D HN 0.483 nan 8.370 nan 0.000 0.455 92 E N 0.477 120.705 120.200 0.047 0.000 2.058 92 E HA -0.114 4.236 4.350 -0.001 0.000 0.194 92 E C 2.482 179.190 176.600 0.181 0.000 0.997 92 E CA 0.492 56.991 56.400 0.165 0.000 0.801 92 E CB -0.315 29.426 29.700 0.067 0.000 0.746 92 E HN 0.191 nan 8.360 nan 0.000 0.450 93 V N 2.028 121.984 119.914 0.070 0.000 2.287 93 V HA -0.242 3.878 4.120 -0.001 0.000 0.248 93 V C 2.456 178.548 176.094 -0.003 0.000 1.053 93 V CA 1.524 63.846 62.300 0.037 0.000 1.027 93 V CB -0.502 31.316 31.823 -0.009 0.000 0.646 93 V HN 0.222 nan 8.190 nan 0.000 0.447 94 I N -0.824 119.728 120.570 -0.030 0.000 2.567 94 I HA -0.267 3.902 4.170 -0.001 0.000 0.257 94 I C 2.286 178.368 176.117 -0.057 0.000 1.184 94 I CA 1.531 62.791 61.300 -0.066 0.000 1.451 94 I CB -0.253 37.693 38.000 -0.090 0.000 1.089 94 I HN 0.324 nan 8.210 nan 0.000 0.441 95 M N -0.330 119.248 119.600 -0.037 0.000 2.558 95 M HA 0.063 4.543 4.480 -0.001 0.000 0.255 95 M C 1.340 177.529 176.300 -0.185 0.000 1.113 95 M CA 0.920 56.163 55.300 -0.094 0.000 1.097 95 M CB 0.324 32.881 32.600 -0.071 0.000 1.426 95 M HN 0.457 nan 8.290 nan 0.000 0.488 96 G N -0.412 108.310 108.800 -0.129 0.000 2.154 96 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.186 96 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.186 96 G C -0.445 174.383 174.900 -0.121 0.000 1.000 96 G CA -0.668 44.349 45.100 -0.138 0.000 0.664 96 G HN 0.337 nan 8.290 nan 0.000 0.513 97 Y N 0.721 121.003 120.300 -0.030 0.000 2.354 97 Y HA 0.541 5.091 4.550 -0.001 0.000 0.322 97 Y C 0.979 176.859 175.900 -0.034 0.000 1.253 97 Y CA -0.753 57.331 58.100 -0.027 0.000 1.272 97 Y CB 0.833 39.278 38.460 -0.025 0.000 1.255 97 Y HN 0.160 nan 8.280 nan 0.000 0.500 98 N N 0.509 119.306 118.700 0.161 0.000 2.456 98 N HA 0.557 5.297 4.740 -0.001 0.000 0.288 98 N C -1.595 173.934 175.510 0.031 0.000 1.059 98 N CA -0.333 52.752 53.050 0.059 0.000 0.946 98 N CB 0.748 39.256 38.487 0.034 0.000 1.150 98 N HN 0.369 nan 8.380 nan 0.000 0.479 99 C N 0.985 120.285 119.300 -0.000 0.000 2.797 99 C HA 0.609 5.068 4.460 -0.001 0.000 0.306 99 C C -0.269 174.689 174.990 -0.053 0.000 1.207 99 C CA -0.534 58.468 59.018 -0.028 0.000 1.507 99 C CB 1.832 29.555 27.740 -0.028 0.000 2.028 99 C HN 0.591 nan 8.230 nan 0.000 0.475 100 T N 2.533 117.043 114.554 -0.075 0.000 2.912 100 T HA 0.671 5.021 4.350 -0.001 0.000 0.299 100 T C -1.048 173.557 174.700 -0.158 0.000 1.052 100 T CA -0.243 61.761 62.100 -0.160 0.000 0.996 100 T CB 1.044 69.772 68.868 -0.234 0.000 1.070 100 T HN 0.482 nan 8.240 nan 0.000 0.465 101 I N 2.859 123.302 120.570 -0.213 0.000 2.447 101 I HA 0.474 4.643 4.170 -0.001 0.000 0.287 101 I C -1.133 174.888 176.117 -0.159 0.000 1.023 101 I CA -0.724 60.515 61.300 -0.102 0.000 1.083 101 I CB 1.420 39.401 38.000 -0.032 0.000 1.245 101 I HN 0.481 nan 8.210 nan 0.000 0.434 102 F N 4.142 124.138 119.950 0.077 0.000 2.425 102 F HA 0.716 5.243 4.527 -0.001 0.000 0.331 102 F C 0.515 176.382 175.800 0.111 0.000 1.085 102 F CA -0.572 57.490 58.000 0.104 0.000 1.028 102 F CB 1.819 40.895 39.000 0.127 0.000 1.177 102 F HN 0.400 nan 8.300 nan 0.000 0.487 103 A N 3.227 126.245 122.820 0.331 0.000 2.311 103 A HA 0.605 4.925 4.320 -0.001 0.000 0.306 103 A C -2.053 175.676 177.584 0.241 0.000 1.189 103 A CA -0.511 51.659 52.037 0.221 0.000 0.791 103 A CB 0.286 19.368 19.000 0.137 0.000 1.172 103 A HN 0.690 nan 8.150 nan 0.000 0.481 104 Y N 1.887 122.231 120.300 0.074 0.000 2.391 104 Y HA 0.659 5.209 4.550 -0.000 0.000 0.341 104 Y C 0.200 176.067 175.900 -0.054 0.000 0.965 104 Y CA 0.273 58.372 58.100 -0.003 0.000 1.067 104 Y CB 1.911 40.354 38.460 -0.028 0.000 1.199 104 Y HN 1.288 nan 8.280 nan 0.000 0.450 105 G N 4.479 112.959 108.800 -0.532 0.000 2.321 105 G HA2 0.244 4.204 3.960 -0.001 0.000 0.298 105 G HA3 0.244 4.204 3.960 -0.001 0.000 0.298 105 G C -1.959 172.730 174.900 -0.352 0.000 1.385 105 G CA -0.942 43.961 45.100 -0.328 0.000 0.856 105 G HN 0.860 nan 8.290 nan 0.000 0.584 106 Q N -0.375 119.290 119.800 -0.225 0.000 2.417 106 Q HA 0.535 4.875 4.340 -0.001 0.000 0.241 106 Q C -0.051 175.865 176.000 -0.140 0.000 1.008 106 Q CA -0.035 55.658 55.803 -0.184 0.000 0.901 106 Q CB 0.448 29.111 28.738 -0.124 0.000 1.259 106 Q HN 0.349 nan 8.270 nan 0.000 0.489 107 T N 1.404 115.885 114.554 -0.123 0.000 2.934 107 T HA 0.303 4.653 4.350 -0.001 0.000 0.306 107 T C 1.044 175.703 174.700 -0.069 0.000 1.042 107 T CA 1.057 63.104 62.100 -0.088 0.000 1.145 107 T CB 0.127 68.950 68.868 -0.075 0.000 0.982 107 T HN 0.985 nan 8.240 nan 0.000 0.544 108 G N 2.363 111.130 108.800 -0.055 0.000 2.176 108 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.232 108 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.232 108 G C 0.839 175.699 174.900 -0.067 0.000 0.986 108 G CA 0.551 45.620 45.100 -0.051 0.000 0.643 108 G HN 0.985 nan 8.290 nan 0.000 0.522 109 T N -2.267 112.245 114.554 -0.070 0.000 3.040 109 T HA 0.486 4.836 4.350 -0.001 0.000 0.250 109 T C 1.917 176.578 174.700 -0.065 0.000 1.058 109 T CA 1.390 63.441 62.100 -0.081 0.000 0.988 109 T CB 0.751 69.571 68.868 -0.081 0.000 0.993 109 T HN 2.142 nan 8.240 nan 0.000 0.519 110 G N 1.518 110.301 108.800 -0.029 0.000 2.151 110 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.156 110 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.156 110 G C 0.609 175.568 174.900 0.098 0.000 1.017 110 G CA 0.108 45.232 45.100 0.039 0.000 0.686 110 G HN 0.461 nan 8.290 nan 0.000 0.503 111 K N -0.419 120.012 120.400 0.052 0.000 2.001 111 K HA -0.046 4.274 4.320 -0.001 0.000 0.208 111 K C 2.553 179.198 176.600 0.074 0.000 1.048 111 K CA 1.886 58.206 56.287 0.055 0.000 0.932 111 K CB -0.256 32.254 32.500 0.016 0.000 0.715 111 K HN 0.290 nan 8.250 nan 0.000 0.437 112 T N 1.119 115.716 114.554 0.073 0.000 2.821 112 T HA -0.125 4.225 4.350 -0.001 0.000 0.267 112 T C 1.484 176.231 174.700 0.080 0.000 1.046 112 T CA 0.973 63.112 62.100 0.066 0.000 1.139 112 T CB -0.317 68.588 68.868 0.061 0.000 0.871 112 T HN 0.175 nan 8.240 nan 0.000 0.454 113 F N 2.084 122.026 119.950 -0.012 0.000 2.126 113 F HA -0.186 4.341 4.527 -0.001 0.000 0.299 113 F C 2.369 178.157 175.800 -0.021 0.000 1.096 113 F CA 1.385 59.376 58.000 -0.016 0.000 1.255 113 F CB -0.577 38.411 39.000 -0.020 0.000 0.997 113 F HN 0.070 nan 8.300 nan 0.000 0.479 114 T N 0.704 115.336 114.554 0.129 0.000 2.770 114 T HA -0.124 4.226 4.350 -0.001 0.000 0.263 114 T C 1.984 176.656 174.700 -0.047 0.000 1.039 114 T CA 1.514 63.632 62.100 0.030 0.000 1.142 114 T CB -0.120 68.799 68.868 0.084 0.000 0.868 114 T HN 0.123 nan 8.240 nan 0.000 0.435 115 M N 1.053 120.643 119.600 -0.017 0.000 2.200 115 M HA 0.088 4.568 4.480 -0.001 0.000 0.265 115 M C 1.884 178.130 176.300 -0.089 0.000 1.066 115 M CA 1.478 56.758 55.300 -0.033 0.000 1.127 115 M CB -0.839 31.763 32.600 0.003 0.000 1.379 115 M HN 0.365 nan 8.290 nan 0.000 0.420 116 E N -0.705 119.435 120.200 -0.101 0.000 2.288 116 E HA 0.369 4.718 4.350 -0.001 0.000 0.200 116 E C 0.913 177.408 176.600 -0.175 0.000 0.880 116 E CA 0.403 56.725 56.400 -0.130 0.000 0.971 116 E CB 0.536 30.188 29.700 -0.080 0.000 0.954 116 E HN 0.453 nan 8.360 nan 0.000 0.489 117 G N 1.281 109.930 108.800 -0.252 0.000 2.660 117 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.247 117 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.247 117 G C -0.837 173.926 174.900 -0.228 0.000 1.328 117 G CA -0.366 44.472 45.100 -0.437 0.000 0.884 117 G HN 0.154 nan 8.290 nan 0.000 0.531 118 E N -0.724 119.354 120.200 -0.203 0.000 2.445 118 E HA 0.634 4.984 4.350 -0.001 0.000 0.273 118 E C -0.442 176.162 176.600 0.006 0.000 0.961 118 E CA -1.201 55.187 56.400 -0.020 0.000 0.807 118 E CB 1.305 31.062 29.700 0.095 0.000 1.362 118 E HN 0.421 nan 8.360 nan 0.000 0.453 119 R N 0.597 121.133 120.500 0.059 0.000 2.368 119 R HA 0.420 4.760 4.340 -0.001 0.000 0.302 119 R C -0.488 175.861 176.300 0.083 0.000 1.002 119 R CA -0.479 55.664 56.100 0.072 0.000 0.929 119 R CB 1.283 31.644 30.300 0.100 0.000 1.073 119 R HN 0.421 nan 8.270 nan 0.000 0.464 120 S N 3.934 119.692 115.700 0.096 0.000 2.572 120 S HA 0.203 4.673 4.470 -0.001 0.000 0.279 120 S C -1.927 172.743 174.600 0.117 0.000 1.341 120 S CA -0.758 57.522 58.200 0.133 0.000 1.043 120 S CB 0.384 63.730 63.200 0.244 0.000 0.887 120 S HN 0.345 nan 8.310 nan 0.000 0.516 121 P HA 0.112 nan 4.420 nan 0.000 0.271 121 P C 0.348 177.676 177.300 0.047 0.000 1.244 121 P CA -0.216 62.924 63.100 0.065 0.000 0.793 121 P CB 0.161 31.894 31.700 0.056 0.000 0.984 122 N N 0.194 118.912 118.700 0.030 0.000 2.693 122 N HA -0.271 4.469 4.740 -0.001 0.000 0.249 122 N C -0.691 174.818 175.510 -0.002 0.000 1.119 122 N CA 0.549 53.605 53.050 0.009 0.000 0.717 122 N CB -0.850 37.635 38.487 -0.003 0.000 1.071 122 N HN 0.575 nan 8.380 nan 0.000 0.555 123 E N -1.366 118.843 120.200 0.015 0.000 2.360 123 E HA -0.309 4.041 4.350 -0.001 0.000 0.238 123 E C 0.621 177.197 176.600 -0.041 0.000 1.186 123 E CA 0.932 57.336 56.400 0.006 0.000 0.719 123 E CB -1.025 28.676 29.700 0.002 0.000 1.236 123 E HN 0.703 nan 8.360 nan 0.000 0.386 124 E N -0.474 119.688 120.200 -0.064 0.000 2.150 124 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 124 E C 0.091 176.439 176.600 -0.420 0.000 0.985 124 E CA 1.068 57.307 56.400 -0.267 0.000 0.814 124 E CB 0.300 29.789 29.700 -0.352 0.000 0.752 124 E HN 0.381 nan 8.360 nan 0.000 0.466 125 Y N -0.521 119.748 120.300 -0.052 0.000 2.602 125 Y HA 0.275 4.825 4.550 -0.001 0.000 0.342 125 Y C 0.312 176.148 175.900 -0.107 0.000 1.029 125 Y CA -1.030 57.019 58.100 -0.085 0.000 1.080 125 Y CB 1.566 39.966 38.460 -0.099 0.000 1.284 125 Y HN -0.186 nan 8.280 nan 0.000 0.485 126 T N -1.922 112.647 114.554 0.024 0.000 2.874 126 T HA 0.039 4.389 4.350 -0.001 0.000 0.281 126 T C 1.078 175.669 174.700 -0.182 0.000 0.994 126 T CA -0.739 61.301 62.100 -0.100 0.000 1.015 126 T CB 0.656 69.423 68.868 -0.169 0.000 1.028 126 T HN 0.942 nan 8.240 nan 0.000 0.523 127 W N 1.967 123.053 121.300 -0.357 0.000 2.338 127 W HA -0.192 4.468 4.660 -0.001 0.000 0.304 127 W C 1.164 177.512 176.519 -0.286 0.000 1.212 127 W CA 1.659 58.768 57.345 -0.393 0.000 1.264 127 W CB -1.053 27.984 29.460 -0.705 0.000 1.142 127 W HN 0.930 nan 8.180 nan 0.000 0.512 128 E N 1.379 120.683 120.200 -1.492 0.000 2.265 128 E HA -0.238 4.111 4.350 -0.001 0.000 0.196 128 E C 1.536 177.670 176.600 -0.777 0.000 0.996 128 E CA 1.681 57.178 56.400 -1.505 0.000 0.832 128 E CB -0.533 28.118 29.700 -1.748 0.000 0.756 128 E HN 0.679 nan 8.360 nan 0.000 0.491 129 E N 1.069 120.959 120.200 -0.517 0.000 2.583 129 E HA 0.069 4.419 4.350 -0.001 0.000 0.213 129 E C -0.068 176.285 176.600 -0.411 0.000 0.989 129 E CA -0.392 55.793 56.400 -0.358 0.000 0.991 129 E CB 0.243 29.823 29.700 -0.200 0.000 1.040 129 E HN -0.062 nan 8.360 nan 0.000 0.481 130 D N 3.333 123.519 120.400 -0.357 0.000 2.382 130 D HA 0.016 4.655 4.640 -0.001 0.000 0.259 130 D C -1.103 174.948 176.300 -0.415 0.000 1.224 130 D CA -1.970 51.786 54.000 -0.408 0.000 0.894 130 D CB 1.515 42.216 40.800 -0.165 0.000 1.127 130 D HN 0.024 nan 8.370 nan 0.000 0.487 131 P HA -0.099 nan 4.420 nan 0.000 0.225 131 P C 1.372 178.545 177.300 -0.211 0.000 1.148 131 P CA 0.595 63.493 63.100 -0.336 0.000 0.779 131 P CB 0.386 31.887 31.700 -0.331 0.000 0.780 132 L N -1.283 119.825 121.223 -0.192 0.000 2.592 132 L HA 0.218 4.558 4.340 -0.001 0.000 0.227 132 L C 1.269 177.968 176.870 -0.285 0.000 1.127 132 L CA -0.438 54.298 54.840 -0.174 0.000 0.884 132 L CB -0.460 41.570 42.059 -0.050 0.000 1.065 132 L HN -0.132 nan 8.230 nan 0.000 0.457 133 A N 0.472 123.160 122.820 -0.221 0.000 2.511 133 A HA 0.442 4.761 4.320 -0.001 0.000 0.242 133 A C 0.797 178.233 177.584 -0.247 0.000 1.069 133 A CA 0.478 52.405 52.037 -0.184 0.000 0.763 133 A CB 0.125 19.053 19.000 -0.120 0.000 1.001 133 A HN 0.280 nan 8.150 nan 0.000 0.498 134 G N 0.202 108.859 108.800 -0.238 0.000 2.543 134 G HA2 0.423 4.383 3.960 -0.001 0.000 0.267 134 G HA3 0.423 4.383 3.960 -0.001 0.000 0.267 134 G C 0.987 175.813 174.900 -0.123 0.000 1.406 134 G CA -0.316 44.647 45.100 -0.230 0.000 1.048 134 G HN 0.630 nan 8.290 nan 0.000 0.548 135 I N -0.196 120.335 120.570 -0.065 0.000 2.179 135 I HA -0.175 3.995 4.170 -0.001 0.000 0.242 135 I C 2.700 178.820 176.117 0.005 0.000 1.088 135 I CA 1.106 62.429 61.300 0.038 0.000 1.357 135 I CB -0.262 37.759 38.000 0.035 0.000 1.051 135 I HN 0.356 nan 8.210 nan 0.000 0.409 136 I N 1.141 121.641 120.570 -0.117 0.000 2.099 136 I HA -0.225 3.945 4.170 -0.001 0.000 0.239 136 I C -0.194 175.829 176.117 -0.157 0.000 1.066 136 I CA 1.728 62.879 61.300 -0.248 0.000 1.324 136 I CB -1.941 35.722 38.000 -0.562 0.000 1.037 136 I HN 0.200 nan 8.210 nan 0.000 0.401 137 P HA -0.169 nan 4.420 nan 0.000 0.216 137 P C 1.490 178.892 177.300 0.171 0.000 1.153 137 P CA 1.675 64.823 63.100 0.080 0.000 0.848 137 P CB -0.189 31.593 31.700 0.137 0.000 0.787 138 R N -0.567 119.919 120.500 -0.024 0.000 2.081 138 R HA -0.054 4.286 4.340 -0.001 0.000 0.235 138 R C 2.558 178.790 176.300 -0.113 0.000 1.131 138 R CA 1.965 57.920 56.100 -0.242 0.000 0.960 138 R CB -1.271 28.586 30.300 -0.739 0.000 0.856 138 R HN 0.213 nan 8.270 nan 0.000 0.436 139 T N 1.595 116.211 114.554 0.104 0.000 2.652 139 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 139 T C 1.709 176.493 174.700 0.141 0.000 1.039 139 T CA 1.050 63.292 62.100 0.237 0.000 1.153 139 T CB -0.194 68.782 68.868 0.180 0.000 0.863 139 T HN -0.018 nan 8.240 nan 0.000 0.428 140 L N 0.673 121.985 121.223 0.149 0.000 2.013 140 L HA -0.104 4.236 4.340 -0.001 0.000 0.212 140 L C 2.313 179.369 176.870 0.311 0.000 1.073 140 L CA 1.844 56.800 54.840 0.193 0.000 0.753 140 L CB -1.378 40.837 42.059 0.260 0.000 0.890 140 L HN 0.407 nan 8.230 nan 0.000 0.432 141 H N -0.970 118.298 119.070 0.329 0.000 2.352 141 H HA -0.144 4.412 4.556 -0.001 0.000 0.299 141 H C 2.113 177.564 175.328 0.204 0.000 1.097 141 H CA 1.641 57.896 56.048 0.344 0.000 1.311 141 H CB 0.232 30.081 29.762 0.144 0.000 1.377 141 H HN 0.266 nan 8.280 nan 0.000 0.504 142 Q N 0.088 119.907 119.800 0.031 0.000 2.224 142 Q HA -0.056 4.283 4.340 -0.001 0.000 0.203 142 Q C 2.650 178.597 176.000 -0.087 0.000 0.970 142 Q CA 1.008 56.790 55.803 -0.034 0.000 0.865 142 Q CB -0.069 28.748 28.738 0.131 0.000 0.922 142 Q HN 0.611 nan 8.270 nan 0.000 0.445 143 I N -0.139 120.344 120.570 -0.145 0.000 2.208 143 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 143 I C 1.714 177.594 176.117 -0.395 0.000 1.097 143 I CA 1.180 62.285 61.300 -0.325 0.000 1.363 143 I CB -0.352 37.363 38.000 -0.475 0.000 1.051 143 I HN 0.058 nan 8.210 nan 0.000 0.413 144 F N 0.941 120.862 119.950 -0.049 0.000 2.234 144 F HA -0.140 4.386 4.527 -0.000 0.000 0.299 144 F C 2.578 178.348 175.800 -0.051 0.000 1.087 144 F CA 1.006 59.024 58.000 0.029 0.000 1.340 144 F CB -0.505 38.554 39.000 0.100 0.000 1.031 144 F HN 0.056 nan 8.300 nan 0.000 0.500 145 E N 0.548 120.748 120.200 0.000 0.000 2.051 145 E HA -0.121 4.229 4.350 -0.001 0.000 0.189 145 E C 2.051 178.626 176.600 -0.041 0.000 0.979 145 E CA 0.893 57.269 56.400 -0.040 0.000 0.803 145 E CB -0.343 29.288 29.700 -0.116 0.000 0.761 145 E HN 0.413 nan 8.360 nan 0.000 0.451 146 K N 0.469 120.818 120.400 -0.086 0.000 2.211 146 K HA 0.027 4.347 4.320 -0.001 0.000 0.203 146 K C 1.413 177.931 176.600 -0.136 0.000 1.050 146 K CA 0.590 56.819 56.287 -0.097 0.000 0.945 146 K CB 0.104 32.541 32.500 -0.106 0.000 0.732 146 K HN 0.047 nan 8.250 nan 0.000 0.451 147 L N 0.817 121.900 121.223 -0.235 0.000 3.073 147 L HA 0.132 4.471 4.340 -0.001 0.000 0.242 147 L C 0.925 177.786 176.870 -0.016 0.000 1.317 147 L CA -0.119 54.533 54.840 -0.313 0.000 1.081 147 L CB 0.522 41.972 42.059 -1.015 0.000 1.456 147 L HN 0.044 nan 8.230 nan 0.000 0.525 148 T N -1.180 113.410 114.554 0.060 0.000 3.042 148 T HA 0.025 4.375 4.350 -0.001 0.000 0.245 148 T C 1.071 175.842 174.700 0.118 0.000 1.029 148 T CA 0.777 62.969 62.100 0.154 0.000 1.120 148 T CB 0.387 69.332 68.868 0.129 0.000 0.917 148 T HN 0.289 nan 8.240 nan 0.000 0.467 149 D N 0.653 121.094 120.400 0.069 0.000 2.473 149 D HA 0.102 4.741 4.640 -0.001 0.000 0.230 149 D C 1.520 177.848 176.300 0.045 0.000 1.097 149 D CA -0.013 54.020 54.000 0.056 0.000 0.861 149 D CB -0.186 40.638 40.800 0.039 0.000 1.114 149 D HN 0.386 nan 8.370 nan 0.000 0.500 150 N N 1.796 120.516 118.700 0.033 0.000 2.122 150 N HA -0.154 4.585 4.740 -0.001 0.000 0.223 150 N C 1.644 177.174 175.510 0.034 0.000 1.210 150 N CA 1.342 54.405 53.050 0.021 0.000 0.915 150 N CB -0.930 37.556 38.487 -0.000 0.000 0.935 150 N HN 0.051 nan 8.380 nan 0.000 0.375 151 G N -1.394 107.424 108.800 0.030 0.000 2.798 151 G HA2 0.248 4.208 3.960 -0.001 0.000 0.202 151 G HA3 0.248 4.208 3.960 -0.001 0.000 0.202 151 G C -0.166 174.777 174.900 0.072 0.000 1.432 151 G CA 2.188 47.313 45.100 0.041 0.000 0.861 151 G HN 0.879 nan 8.290 nan 0.000 0.598 152 T N -2.114 112.504 114.554 0.107 0.000 2.641 152 T HA 0.274 4.623 4.350 -0.001 0.000 0.249 152 T C -1.971 172.858 174.700 0.216 0.000 1.858 152 T CA -0.074 62.136 62.100 0.183 0.000 0.994 152 T CB -0.079 68.868 68.868 0.132 0.000 2.213 152 T HN 0.739 nan 8.240 nan 0.000 0.465 153 E N 0.066 120.410 120.200 0.240 0.000 7.068 153 E HA -0.077 4.272 4.350 -0.001 0.000 0.216 153 E C -1.141 175.628 176.600 0.280 0.000 1.080 153 E CA 1.269 57.763 56.400 0.156 0.000 1.549 153 E CB -1.386 28.374 29.700 0.101 0.000 0.929 153 E HN 0.921 nan 8.360 nan 0.000 0.281 154 F N -0.942 119.053 119.950 0.076 0.000 2.744 154 F HA 0.699 5.225 4.527 -0.001 0.000 0.311 154 F C -0.901 174.967 175.800 0.112 0.000 1.144 154 F CA -0.321 57.727 58.000 0.080 0.000 0.938 154 F CB 1.278 40.306 39.000 0.046 0.000 1.292 154 F HN 0.191 nan 8.300 nan 0.000 0.444 155 S N 0.962 116.793 115.700 0.218 0.000 2.541 155 S HA 0.873 5.342 4.470 -0.001 0.000 0.280 155 S C -1.850 172.893 174.600 0.238 0.000 1.112 155 S CA -0.746 57.536 58.200 0.138 0.000 0.925 155 S CB 1.658 64.939 63.200 0.136 0.000 1.067 155 S HN 0.916 nan 8.310 nan 0.000 0.479 156 V N 2.750 122.781 119.914 0.195 0.000 2.495 156 V HA 0.682 4.802 4.120 -0.001 0.000 0.298 156 V C -0.476 175.673 176.094 0.091 0.000 1.031 156 V CA -0.696 61.685 62.300 0.135 0.000 0.871 156 V CB 1.559 33.453 31.823 0.118 0.000 0.988 156 V HN 1.062 nan 8.190 nan 0.000 0.432 157 K N 3.928 124.359 120.400 0.050 0.000 2.443 157 K HA 0.878 5.198 4.320 -0.001 0.000 0.252 157 K C -1.141 175.447 176.600 -0.020 0.000 0.933 157 K CA -0.770 55.528 56.287 0.020 0.000 0.792 157 K CB 2.469 34.993 32.500 0.041 0.000 1.185 157 K HN 0.494 nan 8.250 nan 0.000 0.425 158 V N -1.010 118.869 119.914 -0.058 0.000 2.919 158 V HA 0.838 4.957 4.120 -0.001 0.000 0.316 158 V C -0.635 175.293 176.094 -0.277 0.000 1.077 158 V CA -0.552 61.636 62.300 -0.187 0.000 0.977 158 V CB 1.470 33.194 31.823 -0.165 0.000 1.039 158 V HN 1.031 nan 8.190 nan 0.000 0.441 159 S N 2.935 118.367 115.700 -0.446 0.000 2.541 159 S HA 0.804 5.274 4.470 -0.001 0.000 0.271 159 S C -1.381 172.925 174.600 -0.490 0.000 1.133 159 S CA -0.684 57.312 58.200 -0.341 0.000 0.876 159 S CB 1.781 64.872 63.200 -0.181 0.000 1.105 159 S HN 1.647 nan 8.310 nan 0.000 0.470 160 L N 3.362 124.405 121.223 -0.300 0.000 2.427 160 L HA 0.668 5.008 4.340 -0.001 0.000 0.264 160 L C -1.176 175.684 176.870 -0.017 0.000 0.989 160 L CA -0.730 54.004 54.840 -0.178 0.000 0.865 160 L CB 1.079 43.089 42.059 -0.081 0.000 1.209 160 L HN 0.902 nan 8.230 nan 0.000 0.430 161 L N 1.509 122.743 121.223 0.020 0.000 2.329 161 L HA 0.816 5.155 4.340 -0.001 0.000 0.279 161 L C -0.787 176.172 176.870 0.148 0.000 1.014 161 L CA -0.422 54.468 54.840 0.084 0.000 0.814 161 L CB 1.907 43.998 42.059 0.053 0.000 1.257 161 L HN 0.512 nan 8.230 nan 0.000 0.424 162 E N 4.273 124.612 120.200 0.232 0.000 2.238 162 E HA 0.568 4.918 4.350 -0.001 0.000 0.267 162 E C -1.186 175.627 176.600 0.355 0.000 0.887 162 E CA -0.725 55.844 56.400 0.282 0.000 0.769 162 E CB 3.155 33.055 29.700 0.332 0.000 1.187 162 E HN 0.593 nan 8.360 nan 0.000 0.416 163 I N 2.506 123.257 120.570 0.302 0.000 2.354 163 I HA 0.320 4.490 4.170 -0.001 0.000 0.292 163 I C -1.072 175.246 176.117 0.336 0.000 0.989 163 I CA -0.899 60.588 61.300 0.312 0.000 1.188 163 I CB 0.813 38.961 38.000 0.247 0.000 1.342 163 I HN 0.487 nan 8.210 nan 0.000 0.457 164 Y N 6.598 127.068 120.300 0.284 0.000 2.361 164 Y HA 0.265 4.815 4.550 -0.001 0.000 0.328 164 Y C 0.358 176.389 175.900 0.218 0.000 1.044 164 Y CA -1.065 57.143 58.100 0.181 0.000 1.085 164 Y CB 1.129 39.687 38.460 0.164 0.000 1.194 164 Y HN 0.732 nan 8.280 nan 0.000 0.438 165 N N 3.722 122.232 118.700 -0.317 0.000 2.735 165 N HA -0.224 4.516 4.740 -0.001 0.000 0.248 165 N C -0.402 175.126 175.510 0.030 0.000 1.083 165 N CA 1.611 54.566 53.050 -0.158 0.000 0.703 165 N CB -0.641 37.806 38.487 -0.066 0.000 1.005 165 N HN 0.809 nan 8.380 nan 0.000 0.550 166 E N -2.576 117.652 120.200 0.047 0.000 2.971 166 E HA -0.239 4.111 4.350 -0.001 0.000 0.278 166 E C -0.740 175.884 176.600 0.040 0.000 1.009 166 E CA 1.330 57.759 56.400 0.047 0.000 0.862 166 E CB -1.113 28.598 29.700 0.018 0.000 1.436 166 E HN 0.702 nan 8.360 nan 0.000 0.434 167 E N -0.222 120.030 120.200 0.086 0.000 2.227 167 E HA 0.477 4.827 4.350 -0.001 0.000 0.268 167 E C -0.085 176.416 176.600 -0.164 0.000 0.907 167 E CA -1.065 55.297 56.400 -0.062 0.000 0.786 167 E CB 1.345 31.015 29.700 -0.049 0.000 1.191 167 E HN -0.095 nan 8.360 nan 0.000 0.411 168 L N 2.650 123.660 121.223 -0.354 0.000 2.282 168 L HA 0.438 4.778 4.340 -0.001 0.000 0.288 168 L C -0.623 175.939 176.870 -0.513 0.000 1.033 168 L CA -0.242 54.441 54.840 -0.261 0.000 0.807 168 L CB 0.120 42.107 42.059 -0.120 0.000 1.209 168 L HN 0.364 nan 8.230 nan 0.000 0.423 169 F N 1.357 121.371 119.950 0.106 0.000 2.495 169 F HA 0.355 4.882 4.527 -0.001 0.000 0.327 169 F C 0.362 176.201 175.800 0.064 0.000 1.103 169 F CA -0.916 57.137 58.000 0.087 0.000 0.949 169 F CB 1.660 40.731 39.000 0.120 0.000 1.142 169 F HN 0.347 nan 8.300 nan 0.000 0.457 170 D N 3.210 123.720 120.400 0.182 0.000 2.359 170 D HA 0.208 4.848 4.640 -0.001 0.000 0.230 170 D C 0.235 176.592 176.300 0.096 0.000 1.118 170 D CA -0.135 53.925 54.000 0.100 0.000 0.844 170 D CB 1.287 42.116 40.800 0.049 0.000 1.059 170 D HN 0.394 nan 8.370 nan 0.000 0.493 171 L N 3.977 125.248 121.223 0.080 0.000 2.591 171 L HA 0.088 4.428 4.340 -0.001 0.000 0.228 171 L C 1.452 178.330 176.870 0.014 0.000 1.133 171 L CA 0.384 55.255 54.840 0.052 0.000 0.880 171 L CB 0.021 42.123 42.059 0.071 0.000 1.033 171 L HN 0.435 nan 8.230 nan 0.000 0.450 172 L N -1.620 119.602 121.223 -0.002 0.000 2.858 172 L HA 0.244 4.584 4.340 -0.001 0.000 0.251 172 L C 0.685 177.544 176.870 -0.018 0.000 1.149 172 L CA 0.140 54.966 54.840 -0.023 0.000 0.955 172 L CB -0.484 41.541 42.059 -0.056 0.000 1.289 172 L HN 0.203 nan 8.230 nan 0.000 0.542 173 N N 1.193 119.890 118.700 -0.005 0.000 2.458 173 N HA 0.107 4.847 4.740 -0.001 0.000 0.270 173 N C -1.627 173.880 175.510 -0.005 0.000 1.102 173 N CA -0.901 52.147 53.050 -0.003 0.000 0.967 173 N CB 1.505 39.997 38.487 0.007 0.000 1.078 173 N HN -0.062 nan 8.380 nan 0.000 0.471 174 P HA 0.064 nan 4.420 nan 0.000 0.232 174 P C 0.012 177.309 177.300 -0.006 0.000 1.170 174 P CA 0.424 63.518 63.100 -0.010 0.000 0.824 174 P CB 0.429 32.123 31.700 -0.010 0.000 0.896 175 S N -0.508 115.190 115.700 -0.002 0.000 2.679 175 S HA 0.230 4.699 4.470 -0.001 0.000 0.233 175 S C 0.623 175.224 174.600 0.003 0.000 0.951 175 S CA -0.085 58.115 58.200 -0.000 0.000 0.973 175 S CB -0.434 62.766 63.200 0.001 0.000 0.778 175 S HN 0.110 nan 8.310 nan 0.000 0.477 176 S N 1.481 117.183 115.700 0.004 0.000 2.537 176 S HA 0.330 4.800 4.470 -0.001 0.000 0.270 176 S C -1.859 172.748 174.600 0.012 0.000 1.142 176 S CA -0.883 57.324 58.200 0.011 0.000 0.870 176 S CB 1.507 64.717 63.200 0.017 0.000 1.112 176 S HN 0.329 nan 8.310 nan 0.000 0.466 177 D N 2.606 123.015 120.400 0.016 0.000 2.390 177 D HA 0.115 4.755 4.640 -0.001 0.000 0.249 177 D C 1.328 177.650 176.300 0.037 0.000 1.144 177 D CA -0.157 53.852 54.000 0.014 0.000 0.880 177 D CB 1.198 42.005 40.800 0.012 0.000 1.182 177 D HN 0.218 nan 8.370 nan 0.000 0.451 178 V N 3.490 123.415 119.914 0.018 0.000 2.527 178 V HA -0.238 3.882 4.120 -0.001 0.000 0.255 178 V C 1.944 178.133 176.094 0.159 0.000 1.081 178 V CA 2.534 64.862 62.300 0.047 0.000 1.092 178 V CB -0.559 31.227 31.823 -0.062 0.000 0.673 178 V HN 0.750 nan 8.190 nan 0.000 0.470 179 S N -0.478 115.283 115.700 0.102 0.000 2.603 179 S HA -0.006 4.463 4.470 -0.001 0.000 0.229 179 S C 0.705 175.444 174.600 0.232 0.000 0.972 179 S CA -0.053 58.263 58.200 0.192 0.000 0.935 179 S CB -0.496 62.746 63.200 0.070 0.000 0.769 179 S HN 0.733 nan 8.310 nan 0.000 0.536 180 E N 3.645 123.938 120.200 0.155 0.000 2.129 180 E HA 0.089 4.438 4.350 -0.001 0.000 0.283 180 E C 0.081 176.691 176.600 0.016 0.000 1.080 180 E CA -0.236 56.209 56.400 0.075 0.000 0.867 180 E CB 0.432 30.160 29.700 0.047 0.000 1.056 180 E HN 0.494 nan 8.360 nan 0.000 0.404 181 R N 3.108 123.561 120.500 -0.079 0.000 2.539 181 R HA 0.360 4.700 4.340 -0.001 0.000 0.275 181 R C 0.132 176.333 176.300 -0.164 0.000 1.077 181 R CA -0.440 55.489 56.100 -0.286 0.000 1.097 181 R CB 0.469 30.558 30.300 -0.353 0.000 1.018 181 R HN 0.314 nan 8.270 nan 0.000 0.483 182 L N 0.799 121.911 121.223 -0.186 0.000 2.360 182 L HA 0.431 4.770 4.340 -0.001 0.000 0.271 182 L C 0.760 177.574 176.870 -0.093 0.000 1.057 182 L CA -0.738 54.050 54.840 -0.086 0.000 0.803 182 L CB 1.253 43.279 42.059 -0.055 0.000 1.207 182 L HN 0.770 nan 8.230 nan 0.000 0.445 183 Q N 3.065 122.840 119.800 -0.041 0.000 2.309 183 Q HA 0.703 5.042 4.340 -0.001 0.000 0.264 183 Q C -0.637 175.278 176.000 -0.141 0.000 1.008 183 Q CA -0.830 54.892 55.803 -0.136 0.000 0.853 183 Q CB 2.151 30.809 28.738 -0.133 0.000 1.314 183 Q HN 0.707 nan 8.270 nan 0.000 0.448 184 M N 0.409 119.822 119.600 -0.312 0.000 2.508 184 M HA 0.978 5.458 4.480 -0.001 0.000 0.327 184 M C -1.574 174.462 176.300 -0.439 0.000 1.160 184 M CA -0.589 54.605 55.300 -0.176 0.000 0.980 184 M CB 1.593 34.145 32.600 -0.081 0.000 1.693 184 M HN 0.464 nan 8.290 nan 0.000 0.452 185 F N -0.784 119.161 119.950 -0.008 0.000 2.620 185 F HA 0.506 5.033 4.527 -0.001 0.000 0.320 185 F C -0.225 175.573 175.800 -0.003 0.000 1.069 185 F CA -0.844 57.153 58.000 -0.004 0.000 0.953 185 F CB 1.171 40.168 39.000 -0.005 0.000 1.322 185 F HN 0.571 nan 8.300 nan 0.000 0.479 186 D N 0.649 121.163 120.400 0.191 0.000 2.382 186 D HA 0.033 4.672 4.640 -0.001 0.000 0.245 186 D C -0.797 175.564 176.300 0.101 0.000 1.120 186 D CA 0.212 54.275 54.000 0.106 0.000 0.890 186 D CB 1.079 41.925 40.800 0.077 0.000 1.201 186 D HN 0.404 nan 8.370 nan 0.000 0.433 187 D N 2.164 122.600 120.400 0.061 0.000 2.352 187 D HA 0.071 4.711 4.640 -0.001 0.000 0.245 187 D C -1.418 174.897 176.300 0.025 0.000 1.224 187 D CA -2.008 52.016 54.000 0.039 0.000 0.879 187 D CB 1.217 42.032 40.800 0.026 0.000 1.057 187 D HN 0.033 nan 8.370 nan 0.000 0.491 188 P HA -0.155 nan 4.420 nan 0.000 0.220 188 P C 0.722 178.026 177.300 0.007 0.000 1.144 188 P CA 0.765 63.872 63.100 0.011 0.000 0.800 188 P CB 0.317 32.018 31.700 0.001 0.000 0.772 189 R N -1.389 119.113 120.500 0.004 0.000 2.334 189 R HA 0.164 4.504 4.340 -0.001 0.000 0.220 189 R C 0.779 177.082 176.300 0.005 0.000 0.917 189 R CA -0.009 56.093 56.100 0.003 0.000 1.073 189 R CB -0.052 30.248 30.300 0.000 0.000 1.056 189 R HN 0.266 nan 8.270 nan 0.000 0.506 190 N N -0.272 118.433 118.700 0.008 0.000 2.761 190 N HA 0.314 5.054 4.740 -0.001 0.000 0.246 190 N C 1.032 176.546 175.510 0.006 0.000 1.512 190 N CA 0.694 53.747 53.050 0.005 0.000 0.949 190 N CB 0.291 38.780 38.487 0.004 0.000 1.818 190 N HN -0.056 nan 8.380 nan 0.000 0.380 191 K N -1.265 119.137 120.400 0.003 0.000 1.386 191 K HA 0.205 4.525 4.320 -0.001 0.000 0.084 191 K C 1.241 177.837 176.600 -0.005 0.000 2.391 191 K CA 0.923 57.213 56.287 0.006 0.000 1.047 191 K CB -1.028 31.476 32.500 0.005 0.000 2.660 191 K HN 0.499 nan 8.250 nan 0.000 0.355 192 R N 1.199 121.684 120.500 -0.025 0.000 2.476 192 R HA 0.620 4.960 4.340 -0.001 0.000 0.276 192 R C 1.146 177.411 176.300 -0.060 0.000 0.941 192 R CA 0.950 57.012 56.100 -0.064 0.000 1.088 192 R CB 0.419 30.660 30.300 -0.097 0.000 1.216 192 R HN 1.274 nan 8.270 nan 0.000 0.533 193 G N -0.155 108.630 108.800 -0.026 0.000 2.471 193 G HA2 0.612 4.572 3.960 -0.001 0.000 0.332 193 G HA3 0.612 4.572 3.960 -0.001 0.000 0.332 193 G C -0.244 174.661 174.900 0.008 0.000 1.176 193 G CA 0.244 45.336 45.100 -0.013 0.000 0.949 193 G HN 0.946 nan 8.290 nan 0.000 0.488 194 V N -1.667 118.258 119.914 0.018 0.000 3.102 194 V HA 0.763 4.883 4.120 -0.001 0.000 0.312 194 V C -1.017 175.113 176.094 0.061 0.000 1.135 194 V CA -1.297 61.031 62.300 0.046 0.000 1.022 194 V CB 2.100 33.944 31.823 0.035 0.000 1.056 194 V HN 0.539 nan 8.190 nan 0.000 0.436 195 I N 3.443 124.081 120.570 0.113 0.000 2.406 195 I HA 0.469 4.638 4.170 -0.001 0.000 0.290 195 I C -0.586 175.633 176.117 0.170 0.000 0.999 195 I CA -0.805 60.565 61.300 0.116 0.000 1.124 195 I CB 1.654 39.713 38.000 0.098 0.000 1.289 195 I HN 0.502 nan 8.210 nan 0.000 0.441 196 I N 5.685 126.317 120.570 0.103 0.000 2.276 196 I HA 0.184 4.354 4.170 -0.001 0.000 0.290 196 I C 0.758 176.937 176.117 0.103 0.000 1.109 196 I CA -0.676 60.682 61.300 0.096 0.000 1.229 196 I CB -0.056 37.969 38.000 0.042 0.000 1.452 196 I HN 0.533 nan 8.210 nan 0.000 0.497 197 K N 4.701 125.212 120.400 0.186 0.000 2.453 197 K HA 0.201 4.520 4.320 -0.001 0.000 0.280 197 K C 1.181 177.828 176.600 0.078 0.000 1.045 197 K CA 1.104 57.472 56.287 0.136 0.000 1.059 197 K CB 0.187 32.834 32.500 0.246 0.000 0.901 197 K HN 0.891 nan 8.250 nan 0.000 0.475 198 G N 3.144 111.968 108.800 0.039 0.000 2.175 198 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.244 198 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.244 198 G C -0.235 174.674 174.900 0.015 0.000 0.982 198 G CA 0.034 45.148 45.100 0.024 0.000 0.641 198 G HN 0.587 nan 8.290 nan 0.000 0.527 199 L N 2.065 123.297 121.223 0.015 0.000 2.477 199 L HA 0.475 4.815 4.340 -0.001 0.000 0.272 199 L C 0.358 177.223 176.870 -0.008 0.000 1.157 199 L CA -0.454 54.388 54.840 0.003 0.000 0.889 199 L CB 0.385 42.444 42.059 0.001 0.000 1.158 199 L HN 0.170 nan 8.230 nan 0.000 0.473 200 E N 5.191 125.382 120.200 -0.015 0.000 2.257 200 E HA 0.123 4.473 4.350 -0.001 0.000 0.278 200 E C -0.642 175.933 176.600 -0.042 0.000 1.049 200 E CA 0.138 56.524 56.400 -0.023 0.000 0.876 200 E CB 0.495 30.182 29.700 -0.022 0.000 1.035 200 E HN 0.561 nan 8.360 nan 0.000 0.419 201 E N 3.328 123.507 120.200 -0.034 0.000 2.114 201 E HA 0.342 4.692 4.350 -0.001 0.000 0.266 201 E C -0.152 176.425 176.600 -0.039 0.000 0.896 201 E CA -0.344 56.031 56.400 -0.042 0.000 0.750 201 E CB 1.255 30.945 29.700 -0.017 0.000 1.121 201 E HN 0.350 nan 8.360 nan 0.000 0.413 202 I N 2.440 122.977 120.570 -0.057 0.000 2.353 202 I HA 0.154 4.324 4.170 -0.001 0.000 0.293 202 I C 0.325 176.406 176.117 -0.060 0.000 0.992 202 I CA -0.531 60.738 61.300 -0.052 0.000 1.268 202 I CB 1.425 39.395 38.000 -0.050 0.000 1.387 202 I HN 0.328 nan 8.210 nan 0.000 0.478 203 T N 6.035 120.526 114.554 -0.104 0.000 2.761 203 T HA 0.202 4.551 4.350 -0.001 0.000 0.296 203 T C 0.158 174.678 174.700 -0.300 0.000 0.934 203 T CA -0.295 61.690 62.100 -0.192 0.000 1.091 203 T CB 0.713 69.402 68.868 -0.298 0.000 0.896 203 T HN 0.260 nan 8.240 nan 0.000 0.515 204 V N 6.349 126.201 119.914 -0.104 0.000 2.284 204 V HA 0.128 4.248 4.120 -0.001 0.000 0.260 204 V C 1.306 177.452 176.094 0.087 0.000 1.084 204 V CA -0.613 61.710 62.300 0.038 0.000 0.894 204 V CB -0.011 31.993 31.823 0.301 0.000 1.119 204 V HN 0.921 nan 8.190 nan 0.000 0.484 205 H N 3.742 122.870 119.070 0.096 0.000 2.353 205 H HA -0.052 4.503 4.556 -0.001 0.000 0.300 205 H C 0.805 176.077 175.328 -0.093 0.000 1.090 205 H CA 1.815 57.877 56.048 0.023 0.000 1.327 205 H CB 0.275 30.027 29.762 -0.017 0.000 1.383 205 H HN 0.821 nan 8.280 nan 0.000 0.508 206 N N -1.190 117.396 118.700 -0.190 0.000 2.823 206 N HA 0.064 4.804 4.740 -0.001 0.000 0.251 206 N C 0.480 175.512 175.510 -0.797 0.000 1.392 206 N CA -0.651 51.997 53.050 -0.670 0.000 0.864 206 N CB 1.217 39.547 38.487 -0.263 0.000 1.481 206 N HN -0.082 nan 8.380 nan 0.000 0.508 207 K N -0.872 118.961 120.400 -0.946 0.000 2.218 207 K HA -0.195 4.125 4.320 -0.001 0.000 0.205 207 K C -0.167 176.539 176.600 0.176 0.000 1.046 207 K CA 1.694 57.881 56.287 -0.167 0.000 0.933 207 K CB -0.319 32.276 32.500 0.159 0.000 0.728 207 K HN 0.482 nan 8.250 nan 0.000 0.454 208 D N 1.701 122.136 120.400 0.059 0.000 2.371 208 D HA -0.100 4.539 4.640 -0.001 0.000 0.221 208 D C 0.907 177.279 176.300 0.121 0.000 0.986 208 D CA 1.043 55.131 54.000 0.146 0.000 0.899 208 D CB 0.181 41.030 40.800 0.081 0.000 0.902 208 D HN 0.736 nan 8.370 nan 0.000 0.530 209 E N -0.311 119.928 120.200 0.065 0.000 2.538 209 E HA 0.092 4.442 4.350 -0.001 0.000 0.207 209 E C 1.533 178.140 176.600 0.012 0.000 1.002 209 E CA -0.029 56.398 56.400 0.046 0.000 0.952 209 E CB 0.373 30.103 29.700 0.051 0.000 1.031 209 E HN -0.074 nan 8.360 nan 0.000 0.476 210 V N 0.889 120.810 119.914 0.013 0.000 2.244 210 V HA -0.280 3.840 4.120 -0.001 0.000 0.244 210 V C 2.067 177.978 176.094 -0.304 0.000 1.042 210 V CA 2.032 64.282 62.300 -0.082 0.000 1.006 210 V CB -0.673 31.111 31.823 -0.063 0.000 0.641 210 V HN 0.375 nan 8.190 nan 0.000 0.446 211 Y N 1.220 121.069 120.300 -0.751 0.000 2.114 211 Y HA -0.385 4.165 4.550 -0.001 0.000 0.282 211 Y C 2.934 178.626 175.900 -0.347 0.000 1.165 211 Y CA 2.400 60.022 58.100 -0.797 0.000 1.148 211 Y CB -0.145 37.695 38.460 -1.034 0.000 0.972 211 Y HN 0.472 nan 8.280 nan 0.000 0.504 212 Q N -0.095 119.552 119.800 -0.256 0.000 2.135 212 Q HA -0.223 4.117 4.340 -0.001 0.000 0.204 212 Q C 2.055 177.920 176.000 -0.224 0.000 0.981 212 Q CA 2.281 57.949 55.803 -0.225 0.000 0.856 212 Q CB -0.756 27.935 28.738 -0.078 0.000 0.902 212 Q HN 0.611 nan 8.270 nan 0.000 0.425 213 I N 0.963 121.432 120.570 -0.169 0.000 2.286 213 I HA -0.256 3.914 4.170 -0.001 0.000 0.248 213 I C 2.364 178.408 176.117 -0.122 0.000 1.115 213 I CA 0.980 62.219 61.300 -0.101 0.000 1.392 213 I CB -0.252 37.730 38.000 -0.030 0.000 1.065 213 I HN 0.213 nan 8.210 nan 0.000 0.418 214 L N 0.250 121.337 121.223 -0.227 0.000 2.056 214 L HA -0.170 4.170 4.340 -0.001 0.000 0.207 214 L C 2.487 179.182 176.870 -0.291 0.000 1.078 214 L CA 1.397 56.100 54.840 -0.228 0.000 0.749 214 L CB -0.655 41.211 42.059 -0.322 0.000 0.901 214 L HN 0.261 nan 8.230 nan 0.000 0.433 215 E N 0.684 120.602 120.200 -0.470 0.000 2.110 215 E HA -0.242 4.107 4.350 -0.001 0.000 0.193 215 E C 2.520 179.007 176.600 -0.188 0.000 0.988 215 E CA 1.612 57.794 56.400 -0.364 0.000 0.804 215 E CB -0.171 29.284 29.700 -0.408 0.000 0.745 215 E HN 0.511 nan 8.360 nan 0.000 0.458 216 K N 1.114 121.421 120.400 -0.156 0.000 2.057 216 K HA -0.062 4.258 4.320 -0.001 0.000 0.207 216 K C 2.255 178.816 176.600 -0.066 0.000 1.049 216 K CA 1.485 57.717 56.287 -0.092 0.000 0.931 216 K CB -1.594 30.862 32.500 -0.073 0.000 0.714 216 K HN 0.282 nan 8.250 nan 0.000 0.440 217 G N 0.513 109.281 108.800 -0.054 0.000 2.418 217 G HA2 0.028 3.988 3.960 -0.001 0.000 0.217 217 G HA3 0.028 3.988 3.960 -0.001 0.000 0.217 217 G C 2.027 176.914 174.900 -0.021 0.000 1.158 217 G CA 1.568 46.662 45.100 -0.010 0.000 0.771 217 G HN 0.798 nan 8.290 nan 0.000 0.545 218 A N 1.214 124.003 122.820 -0.050 0.000 1.908 218 A HA 0.219 4.539 4.320 -0.001 0.000 0.218 218 A C 2.824 180.377 177.584 -0.052 0.000 1.181 218 A CA 2.371 54.380 52.037 -0.047 0.000 0.627 218 A CB -0.823 18.135 19.000 -0.070 0.000 0.818 218 A HN 0.790 nan 8.150 nan 0.000 0.445 219 A N -0.122 122.659 122.820 -0.064 0.000 1.877 219 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 219 A C 2.101 179.641 177.584 -0.074 0.000 1.186 219 A CA 1.764 53.763 52.037 -0.064 0.000 0.620 219 A CB -0.454 18.509 19.000 -0.062 0.000 0.822 219 A HN 0.529 nan 8.150 nan 0.000 0.443 220 K N -0.876 119.483 120.400 -0.069 0.000 2.211 220 K HA -0.114 4.205 4.320 -0.001 0.000 0.203 220 K C 2.271 178.789 176.600 -0.138 0.000 1.050 220 K CA 1.185 57.420 56.287 -0.086 0.000 0.945 220 K CB -0.121 32.347 32.500 -0.053 0.000 0.732 220 K HN 0.477 nan 8.250 nan 0.000 0.451 221 R N 0.799 121.234 120.500 -0.109 0.000 2.090 221 R HA -0.080 4.260 4.340 -0.001 0.000 0.228 221 R C 1.891 178.064 176.300 -0.211 0.000 1.110 221 R CA 1.506 57.517 56.100 -0.148 0.000 0.973 221 R CB -0.128 30.163 30.300 -0.015 0.000 0.869 221 R HN 0.023 nan 8.270 nan 0.000 0.440 222 T N 0.088 114.562 114.554 -0.134 0.000 2.759 222 T HA -0.123 4.227 4.350 -0.001 0.000 0.269 222 T C 1.600 176.197 174.700 -0.172 0.000 1.042 222 T CA 1.951 63.977 62.100 -0.123 0.000 1.140 222 T CB -0.239 68.581 68.868 -0.080 0.000 0.864 222 T HN 0.377 nan 8.240 nan 0.000 0.455 223 T N 1.746 116.189 114.554 -0.186 0.000 2.777 223 T HA 0.052 4.401 4.350 -0.001 0.000 0.266 223 T C 2.414 176.928 174.700 -0.310 0.000 1.040 223 T CA 1.020 63.002 62.100 -0.197 0.000 1.141 223 T CB -0.501 68.273 68.868 -0.157 0.000 0.868 223 T HN 0.420 nan 8.240 nan 0.000 0.444 224 A N 1.592 124.128 122.820 -0.473 0.000 1.940 224 A HA 0.067 4.387 4.320 -0.001 0.000 0.219 224 A C 2.632 179.732 177.584 -0.807 0.000 1.176 224 A CA 1.915 53.459 52.037 -0.821 0.000 0.631 224 A CB -1.103 17.072 19.000 -1.376 0.000 0.814 224 A HN 0.509 nan 8.150 nan 0.000 0.446 225 A N -0.303 122.163 122.820 -0.590 0.000 1.940 225 A HA -0.125 4.195 4.320 -0.001 0.000 0.219 225 A C 2.419 179.878 177.584 -0.208 0.000 1.176 225 A CA 2.528 54.381 52.037 -0.307 0.000 0.631 225 A CB -1.371 17.541 19.000 -0.148 0.000 0.814 225 A HN 0.848 nan 8.150 nan 0.000 0.446 226 T N -2.231 112.203 114.554 -0.200 0.000 2.995 226 T HA 0.063 4.412 4.350 -0.001 0.000 0.269 226 T C 1.669 176.284 174.700 -0.141 0.000 1.091 226 T CA 1.322 63.340 62.100 -0.136 0.000 1.128 226 T CB -0.341 68.459 68.868 -0.113 0.000 0.891 226 T HN 0.313 nan 8.240 nan 0.000 0.492 227 L N -0.812 120.285 121.223 -0.210 0.000 2.249 227 L HA 0.426 4.766 4.340 -0.001 0.000 0.207 227 L C 1.092 177.842 176.870 -0.200 0.000 1.090 227 L CA 0.431 55.155 54.840 -0.195 0.000 0.802 227 L CB -0.098 41.817 42.059 -0.241 0.000 0.947 227 L HN 0.260 nan 8.230 nan 0.000 0.453 228 M N -0.297 119.131 119.600 -0.288 0.000 2.393 228 M HA 0.265 4.745 4.480 -0.001 0.000 0.316 228 M C -0.549 175.682 176.300 -0.114 0.000 1.087 228 M CA -0.564 54.560 55.300 -0.293 0.000 0.937 228 M CB 1.948 34.083 32.600 -0.775 0.000 1.668 228 M HN -0.094 nan 8.290 nan 0.000 0.438 229 N N 1.814 120.539 118.700 0.042 0.000 2.492 229 N HA 0.157 4.897 4.740 -0.001 0.000 0.262 229 N C 0.288 175.903 175.510 0.176 0.000 1.202 229 N CA 0.937 54.051 53.050 0.106 0.000 0.926 229 N CB 0.871 39.435 38.487 0.127 0.000 1.078 229 N HN 0.918 nan 8.380 nan 0.000 0.454 230 A N 3.539 126.426 122.820 0.111 0.000 2.665 230 A HA -0.272 4.048 4.320 -0.001 0.000 0.301 230 A C 1.104 178.788 177.584 0.168 0.000 1.509 230 A CA 1.311 53.412 52.037 0.107 0.000 0.789 230 A CB -2.417 16.628 19.000 0.075 0.000 1.024 230 A HN 0.879 nan 8.150 nan 0.000 0.460 231 Y N 1.492 121.805 120.300 0.022 0.000 2.053 231 Y HA -0.304 4.246 4.550 -0.001 0.000 0.277 231 Y C 2.673 178.595 175.900 0.038 0.000 1.159 231 Y CA 3.361 61.448 58.100 -0.021 0.000 1.125 231 Y CB -0.490 37.810 38.460 -0.267 0.000 0.969 231 Y HN 0.938 nan 8.280 nan 0.000 0.492 232 S N -0.902 114.881 115.700 0.139 0.000 2.442 232 S HA -0.193 4.277 4.470 -0.001 0.000 0.236 232 S C 2.009 176.574 174.600 -0.060 0.000 1.007 232 S CA 1.376 59.601 58.200 0.041 0.000 0.965 232 S CB -1.034 62.226 63.200 0.100 0.000 0.773 232 S HN 0.626 nan 8.310 nan 0.000 0.504 233 S N 1.872 117.543 115.700 -0.048 0.000 2.439 233 S HA 0.164 4.633 4.470 -0.001 0.000 0.224 233 S C 1.903 176.416 174.600 -0.145 0.000 1.029 233 S CA -0.279 57.873 58.200 -0.080 0.000 0.946 233 S CB -0.367 62.803 63.200 -0.049 0.000 0.797 233 S HN 0.574 nan 8.310 nan 0.000 0.504 234 R N 2.062 122.479 120.500 -0.139 0.000 2.254 234 R HA 0.212 4.552 4.340 -0.001 0.000 0.195 234 R C 0.870 176.956 176.300 -0.357 0.000 0.957 234 R CA 0.582 56.547 56.100 -0.225 0.000 1.024 234 R CB -0.221 29.968 30.300 -0.185 0.000 0.952 234 R HN 0.606 nan 8.270 nan 0.000 0.484 235 S N 0.968 116.463 115.700 -0.342 0.000 2.603 235 S HA 0.140 4.610 4.470 -0.001 0.000 0.268 235 S C -0.144 174.239 174.600 -0.362 0.000 1.317 235 S CA -0.474 57.504 58.200 -0.371 0.000 1.012 235 S CB 0.937 63.752 63.200 -0.641 0.000 0.926 235 S HN 0.181 nan 8.310 nan 0.000 0.539 236 H N 0.849 119.908 119.070 -0.019 0.000 2.511 236 H HA 0.482 5.037 4.556 -0.001 0.000 0.328 236 H C -0.661 174.708 175.328 0.069 0.000 1.044 236 H CA -0.334 55.737 56.048 0.039 0.000 1.212 236 H CB 1.602 31.405 29.762 0.069 0.000 1.428 236 H HN 0.663 nan 8.280 nan 0.000 0.483 237 S N 3.190 118.997 115.700 0.179 0.000 2.429 237 S HA 0.353 4.823 4.470 -0.001 0.000 0.302 237 S C -0.358 174.341 174.600 0.165 0.000 1.115 237 S CA -0.665 57.633 58.200 0.164 0.000 1.095 237 S CB 0.205 63.489 63.200 0.140 0.000 0.987 237 S HN 0.349 nan 8.310 nan 0.000 0.474 238 V N 6.830 126.833 119.914 0.148 0.000 2.304 238 V HA 0.414 4.534 4.120 -0.001 0.000 0.278 238 V C -0.665 175.496 176.094 0.112 0.000 1.018 238 V CA -0.685 61.682 62.300 0.110 0.000 0.814 238 V CB 0.333 32.198 31.823 0.069 0.000 1.021 238 V HN 0.859 nan 8.190 nan 0.000 0.440 239 F N 4.068 124.023 119.950 0.009 0.000 2.391 239 F HA 0.616 5.143 4.527 -0.001 0.000 0.359 239 F C 0.585 176.377 175.800 -0.013 0.000 1.122 239 F CA 0.106 58.109 58.000 0.004 0.000 1.120 239 F CB 1.179 40.182 39.000 0.005 0.000 1.142 239 F HN 0.420 nan 8.300 nan 0.000 0.483 240 S N 4.776 120.388 115.700 -0.147 0.000 2.501 240 S HA 0.684 5.154 4.470 -0.001 0.000 0.301 240 S C -1.093 173.473 174.600 -0.057 0.000 1.096 240 S CA -0.792 57.385 58.200 -0.040 0.000 1.063 240 S CB 1.968 65.123 63.200 -0.075 0.000 1.042 240 S HN 0.562 nan 8.310 nan 0.000 0.494 241 V N 3.151 123.091 119.914 0.045 0.000 2.525 241 V HA 0.621 4.741 4.120 -0.001 0.000 0.299 241 V C -0.897 175.183 176.094 -0.024 0.000 1.034 241 V CA -0.063 62.262 62.300 0.043 0.000 0.863 241 V CB 1.622 33.524 31.823 0.131 0.000 0.999 241 V HN 0.912 nan 8.190 nan 0.000 0.423 242 T N 8.432 122.946 114.554 -0.067 0.000 2.794 242 T HA 0.625 4.975 4.350 -0.001 0.000 0.280 242 T C -0.319 174.256 174.700 -0.208 0.000 0.987 242 T CA -0.100 61.907 62.100 -0.155 0.000 0.993 242 T CB 1.028 69.783 68.868 -0.188 0.000 0.939 242 T HN 0.565 nan 8.240 nan 0.000 0.449 243 I N 3.936 124.366 120.570 -0.234 0.000 2.382 243 I HA 0.280 4.449 4.170 -0.001 0.000 0.286 243 I C -0.089 175.904 176.117 -0.206 0.000 1.002 243 I CA -0.896 60.312 61.300 -0.153 0.000 1.135 243 I CB 0.943 38.890 38.000 -0.089 0.000 1.288 243 I HN 0.506 nan 8.210 nan 0.000 0.448 244 H N 7.657 126.779 119.070 0.086 0.000 2.594 244 H HA 0.482 5.038 4.556 -0.001 0.000 0.304 244 H C -0.525 174.875 175.328 0.119 0.000 1.068 244 H CA -0.255 55.838 56.048 0.074 0.000 1.308 244 H CB 1.367 31.163 29.762 0.056 0.000 1.409 244 H HN 0.434 nan 8.280 nan 0.000 0.460 245 M N 2.682 122.389 119.600 0.179 0.000 2.364 245 M HA 0.457 4.937 4.480 -0.001 0.000 0.334 245 M C 0.446 176.821 176.300 0.124 0.000 1.107 245 M CA -0.477 54.920 55.300 0.162 0.000 0.988 245 M CB 1.678 34.325 32.600 0.079 0.000 1.673 245 M HN 0.625 nan 8.290 nan 0.000 0.441 257 K N -0.262 120.149 120.400 0.019 0.000 6.403 257 K HA 0.055 4.374 4.320 -0.001 0.000 0.612 257 K C -1.490 175.125 176.600 0.025 0.000 2.544 257 K CA 0.789 57.076 56.287 -0.001 0.000 1.989 257 K CB -0.712 31.773 32.500 -0.025 0.000 2.658 257 K HN 0.908 nan 8.250 nan 0.000 0.189 258 I N 1.265 121.834 120.570 -0.002 0.000 2.548 258 I HA 0.390 4.560 4.170 -0.001 0.000 0.287 258 I C 0.151 176.235 176.117 -0.055 0.000 1.103 258 I CA -0.480 60.809 61.300 -0.018 0.000 1.049 258 I CB 2.208 40.231 38.000 0.038 0.000 1.232 258 I HN 0.690 nan 8.210 nan 0.000 0.429 259 G N 5.024 113.770 108.800 -0.089 0.000 2.513 259 G HA2 0.615 4.575 3.960 -0.001 0.000 0.317 259 G HA3 0.615 4.575 3.960 -0.001 0.000 0.317 259 G C -1.509 173.342 174.900 -0.081 0.000 1.277 259 G CA -0.515 44.549 45.100 -0.060 0.000 0.955 259 G HN 0.496 nan 8.290 nan 0.000 0.484 260 K N 1.462 121.835 120.400 -0.045 0.000 2.397 260 K HA 0.617 4.937 4.320 -0.001 0.000 0.253 260 K C -1.703 174.882 176.600 -0.025 0.000 0.932 260 K CA -0.834 55.425 56.287 -0.047 0.000 0.795 260 K CB 2.071 34.544 32.500 -0.045 0.000 1.159 260 K HN 0.341 nan 8.250 nan 0.000 0.424 261 L N 3.815 125.027 121.223 -0.018 0.000 2.349 261 L HA 0.469 4.808 4.340 -0.001 0.000 0.278 261 L C -1.620 175.251 176.870 0.002 0.000 0.996 261 L CA -0.124 54.710 54.840 -0.009 0.000 0.825 261 L CB 1.497 43.558 42.059 0.004 0.000 1.243 261 L HN 0.644 nan 8.230 nan 0.000 0.412 262 N N 5.423 124.101 118.700 -0.036 0.000 2.408 262 N HA 0.614 5.353 4.740 -0.001 0.000 0.280 262 N C -1.393 174.074 175.510 -0.072 0.000 1.002 262 N CA -0.458 52.565 53.050 -0.046 0.000 0.907 262 N CB 1.502 39.928 38.487 -0.102 0.000 1.161 262 N HN 0.494 nan 8.380 nan 0.000 0.488 263 L N 2.662 123.891 121.223 0.011 0.000 2.294 263 L HA 0.515 4.855 4.340 -0.001 0.000 0.283 263 L C -0.888 175.987 176.870 0.009 0.000 1.015 263 L CA -0.941 53.898 54.840 -0.001 0.000 0.831 263 L CB 1.105 43.193 42.059 0.050 0.000 1.217 263 L HN 0.222 nan 8.230 nan 0.000 0.420 264 V N 1.567 121.438 119.914 -0.073 0.000 2.384 264 V HA 0.256 4.375 4.120 -0.001 0.000 0.287 264 V C -0.422 175.750 176.094 0.128 0.000 1.020 264 V CA -0.490 61.818 62.300 0.013 0.000 0.850 264 V CB 1.871 33.632 31.823 -0.103 0.000 0.987 264 V HN 0.586 nan 8.190 nan 0.000 0.436 265 D N 5.359 125.846 120.400 0.145 0.000 2.485 265 D HA 0.354 4.994 4.640 -0.001 0.000 0.221 265 D C 0.060 176.457 176.300 0.162 0.000 1.112 265 D CA -0.202 53.878 54.000 0.133 0.000 0.911 265 D CB 0.582 41.435 40.800 0.088 0.000 1.019 265 D HN 0.394 nan 8.370 nan 0.000 0.516 266 L N 1.589 122.942 121.223 0.217 0.000 2.476 266 L HA 0.285 4.625 4.340 -0.001 0.000 0.264 266 L C 1.275 178.149 176.870 0.007 0.000 1.224 266 L CA -0.699 54.303 54.840 0.271 0.000 0.821 266 L CB 0.333 42.566 42.059 0.289 0.000 1.101 266 L HN 0.338 nan 8.230 nan 0.000 0.488 267 A N 1.129 123.827 122.820 -0.204 0.000 2.466 267 A HA 0.386 4.705 4.320 -0.001 0.000 0.238 267 A C 0.674 178.104 177.584 -0.257 0.000 1.074 267 A CA 0.104 51.901 52.037 -0.399 0.000 0.774 267 A CB -0.086 18.491 19.000 -0.704 0.000 1.015 267 A HN 0.828 nan 8.150 nan 0.000 0.498 268 G N 0.536 109.196 108.800 -0.233 0.000 2.265 268 G HA2 0.300 4.260 3.960 -0.001 0.000 0.240 268 G HA3 0.300 4.260 3.960 -0.001 0.000 0.240 268 G C 1.082 175.811 174.900 -0.286 0.000 1.270 268 G CA 0.388 45.346 45.100 -0.238 0.000 0.901 268 G HN 1.496 nan 8.290 nan 0.000 0.507 269 S N 1.201 116.643 115.700 -0.429 0.000 2.507 269 S HA -0.122 4.348 4.470 -0.001 0.000 0.235 269 S C 1.668 176.130 174.600 -0.229 0.000 0.988 269 S CA 1.139 59.058 58.200 -0.468 0.000 0.944 269 S CB 0.042 62.756 63.200 -0.809 0.000 0.762 269 S HN 0.780 nan 8.310 nan 0.000 0.526 270 E N 1.615 121.710 120.200 -0.176 0.000 2.512 270 E HA -0.000 4.349 4.350 -0.001 0.000 0.195 270 E C 0.524 177.071 176.600 -0.088 0.000 1.083 270 E CA 0.166 56.503 56.400 -0.105 0.000 0.873 270 E CB -0.611 29.037 29.700 -0.086 0.000 0.897 270 E HN 0.474 nan 8.360 nan 0.000 0.514 271 N N 0.882 119.516 118.700 -0.110 0.000 2.398 271 N HA 0.139 4.879 4.740 -0.001 0.000 0.188 271 N C 1.096 176.576 175.510 -0.051 0.000 1.122 271 N CA 0.366 53.365 53.050 -0.086 0.000 0.866 271 N CB 0.488 38.907 38.487 -0.113 0.000 0.970 271 N HN 0.489 nan 8.380 nan 0.000 0.462 272 I N -4.240 116.305 120.570 -0.042 0.000 4.499 272 I HA 0.731 4.900 4.170 -0.001 0.000 0.204 272 I C -0.130 175.992 176.117 0.007 0.000 0.872 272 I CA -1.096 60.204 61.300 -0.000 0.000 1.678 272 I CB 0.721 38.741 38.000 0.032 0.000 1.189 272 I HN -0.142 nan 8.210 nan 0.000 0.376 273 G N 0.419 109.241 108.800 0.036 0.000 2.151 273 G HA2 0.603 4.563 3.960 -0.001 0.000 0.183 273 G HA3 0.603 4.563 3.960 -0.001 0.000 0.183 273 G C -0.416 174.518 174.900 0.056 0.000 1.472 273 G CA 0.360 45.483 45.100 0.038 0.000 1.060 273 G HN 1.532 nan 8.290 nan 0.000 0.641 289 N N 0.935 119.614 118.700 -0.035 0.000 2.678 289 N HA 0.417 5.157 4.740 -0.001 0.000 0.231 289 N C 0.648 176.175 175.510 0.029 0.000 1.038 289 N CA -0.291 52.748 53.050 -0.018 0.000 0.932 289 N CB 1.282 39.758 38.487 -0.018 0.000 1.176 289 N HN 0.589 nan 8.380 nan 0.000 0.511 290 Q N 1.192 121.003 119.800 0.019 0.000 2.112 290 Q HA -0.132 4.207 4.340 -0.001 0.000 0.206 290 Q C 1.281 177.301 176.000 0.034 0.000 0.987 290 Q CA 1.880 57.697 55.803 0.023 0.000 0.858 290 Q CB -0.102 28.644 28.738 0.013 0.000 0.905 290 Q HN 0.536 nan 8.270 nan 0.000 0.420 291 S N -0.226 115.505 115.700 0.051 0.000 2.368 291 S HA -0.051 4.418 4.470 -0.001 0.000 0.224 291 S C 1.684 176.277 174.600 -0.011 0.000 1.029 291 S CA 0.919 59.108 58.200 -0.019 0.000 0.988 291 S CB -0.312 62.803 63.200 -0.141 0.000 0.838 291 S HN 0.410 nan 8.310 nan 0.000 0.462 292 L N 1.190 122.493 121.223 0.134 0.000 2.027 292 L HA -0.077 4.262 4.340 -0.001 0.000 0.206 292 L C 2.138 179.070 176.870 0.104 0.000 1.074 292 L CA 1.343 56.275 54.840 0.153 0.000 0.745 292 L CB -0.488 41.671 42.059 0.168 0.000 0.898 292 L HN 0.345 nan 8.230 nan 0.000 0.433 293 L N -0.786 120.482 121.223 0.076 0.000 2.043 293 L HA -0.268 4.072 4.340 -0.001 0.000 0.212 293 L C 2.485 179.384 176.870 0.049 0.000 1.075 293 L CA 1.877 56.754 54.840 0.062 0.000 0.752 293 L CB -0.882 41.201 42.059 0.039 0.000 0.891 293 L HN 0.313 nan 8.230 nan 0.000 0.432 294 T N 0.007 114.579 114.554 0.029 0.000 2.777 294 T HA -0.162 4.188 4.350 -0.001 0.000 0.266 294 T C 1.816 176.515 174.700 -0.001 0.000 1.040 294 T CA 1.107 63.211 62.100 0.005 0.000 1.141 294 T CB -0.255 68.614 68.868 0.002 0.000 0.868 294 T HN 0.134 nan 8.240 nan 0.000 0.444 295 L N 1.804 123.037 121.223 0.016 0.000 2.013 295 L HA -0.006 4.334 4.340 -0.001 0.000 0.212 295 L C 2.537 179.419 176.870 0.020 0.000 1.073 295 L CA 2.225 57.070 54.840 0.010 0.000 0.753 295 L CB -1.217 40.856 42.059 0.023 0.000 0.890 295 L HN 0.289 nan 8.230 nan 0.000 0.432 296 G N -1.088 107.780 108.800 0.113 0.000 2.422 296 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.218 296 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.218 296 G C 1.735 176.615 174.900 -0.033 0.000 1.146 296 G CA 0.804 45.970 45.100 0.111 0.000 0.769 296 G HN 0.441 nan 8.290 nan 0.000 0.547 297 R N -0.375 120.110 120.500 -0.026 0.000 2.115 297 R HA 0.083 4.422 4.340 -0.001 0.000 0.226 297 R C 2.610 178.835 176.300 -0.126 0.000 1.100 297 R CA 0.696 56.757 56.100 -0.065 0.000 0.980 297 R CB -0.367 29.907 30.300 -0.044 0.000 0.875 297 R HN 0.272 nan 8.270 nan 0.000 0.445 298 V N 1.446 121.275 119.914 -0.142 0.000 2.295 298 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 298 V C 2.226 178.203 176.094 -0.196 0.000 1.049 298 V CA 1.712 63.880 62.300 -0.220 0.000 1.024 298 V CB -0.327 31.391 31.823 -0.175 0.000 0.648 298 V HN 0.268 nan 8.190 nan 0.000 0.447 299 I N -0.204 120.259 120.570 -0.178 0.000 2.226 299 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 299 I C 2.546 178.541 176.117 -0.202 0.000 1.100 299 I CA 1.857 63.029 61.300 -0.213 0.000 1.374 299 I CB -0.625 37.176 38.000 -0.332 0.000 1.057 299 I HN 0.328 nan 8.210 nan 0.000 0.413 300 T N 0.767 115.208 114.554 -0.188 0.000 2.684 300 T HA -0.194 4.156 4.350 -0.001 0.000 0.267 300 T C 2.051 176.676 174.700 -0.126 0.000 1.036 300 T CA 1.593 63.605 62.100 -0.148 0.000 1.148 300 T CB -0.327 68.474 68.868 -0.111 0.000 0.863 300 T HN 0.494 nan 8.240 nan 0.000 0.436 301 A N 1.115 123.852 122.820 -0.138 0.000 1.902 301 A HA -0.012 4.307 4.320 -0.001 0.000 0.217 301 A C 2.325 179.833 177.584 -0.126 0.000 1.181 301 A CA 1.282 53.238 52.037 -0.135 0.000 0.623 301 A CB -0.885 18.000 19.000 -0.192 0.000 0.818 301 A HN 0.479 nan 8.150 nan 0.000 0.443 302 L N -0.657 120.482 121.223 -0.140 0.000 2.046 302 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 302 L C 2.488 179.306 176.870 -0.087 0.000 1.077 302 L CA 1.131 55.910 54.840 -0.102 0.000 0.747 302 L CB -0.537 41.470 42.059 -0.087 0.000 0.896 302 L HN 0.246 nan 8.230 nan 0.000 0.432 303 V N -0.275 119.577 119.914 -0.104 0.000 2.626 303 V HA -0.218 3.901 4.120 -0.001 0.000 0.252 303 V C 1.997 178.045 176.094 -0.076 0.000 1.067 303 V CA 1.595 63.837 62.300 -0.096 0.000 1.081 303 V CB -0.412 31.338 31.823 -0.121 0.000 0.686 303 V HN 0.481 nan 8.190 nan 0.000 0.468 304 E N -0.545 119.612 120.200 -0.072 0.000 2.479 304 E HA 0.142 4.491 4.350 -0.001 0.000 0.193 304 E C 0.484 177.057 176.600 -0.045 0.000 1.049 304 E CA -0.206 56.161 56.400 -0.054 0.000 0.870 304 E CB 0.187 29.856 29.700 -0.051 0.000 0.944 304 E HN 0.463 nan 8.360 nan 0.000 0.492 305 R N 0.687 121.158 120.500 -0.049 0.000 3.774 305 R HA -0.120 4.219 4.340 -0.001 0.000 0.320 305 R C -0.036 176.246 176.300 -0.031 0.000 1.175 305 R CA 0.900 56.977 56.100 -0.037 0.000 0.849 305 R CB -2.874 27.409 30.300 -0.028 0.000 1.365 305 R HN 0.238 nan 8.270 nan 0.000 0.502 306 T N -2.012 112.518 114.554 -0.040 0.000 2.799 306 T HA 0.294 4.643 4.350 -0.001 0.000 0.296 306 T C -1.011 173.678 174.700 -0.018 0.000 0.947 306 T CA -1.532 60.554 62.100 -0.025 0.000 1.141 306 T CB 1.337 70.188 68.868 -0.028 0.000 0.891 306 T HN -0.141 nan 8.240 nan 0.000 0.533 307 P HA -0.162 nan 4.420 nan 0.000 0.218 307 P C 0.207 177.537 177.300 0.049 0.000 1.152 307 P CA 1.343 64.459 63.100 0.027 0.000 0.857 307 P CB -0.094 31.627 31.700 0.036 0.000 0.787 308 H N -0.657 118.385 119.070 -0.046 0.000 2.594 308 H HA 0.415 4.970 4.556 -0.001 0.000 0.304 308 H C -1.057 174.200 175.328 -0.119 0.000 1.068 308 H CA -0.864 55.148 56.048 -0.061 0.000 1.308 308 H CB 0.336 30.070 29.762 -0.047 0.000 1.409 308 H HN -0.257 nan 8.280 nan 0.000 0.460 309 V N 8.378 127.907 119.914 -0.642 0.000 2.378 309 V HA 0.379 4.499 4.120 -0.001 0.000 0.288 309 V C -2.127 173.401 176.094 -0.943 0.000 1.016 309 V CA -2.272 59.584 62.300 -0.740 0.000 0.840 309 V CB 1.815 33.174 31.823 -0.774 0.000 0.994 309 V HN 0.858 nan 8.190 nan 0.000 0.431 310 P HA -0.010 nan 4.420 nan 0.000 0.277 310 P C 0.301 177.476 177.300 -0.208 0.000 1.617 310 P CA 0.211 63.072 63.100 -0.398 0.000 0.829 310 P CB -0.293 31.295 31.700 -0.188 0.000 1.774 311 Y N 1.071 121.300 120.300 -0.118 0.000 2.151 311 Y HA -0.253 4.296 4.550 -0.001 0.000 0.284 311 Y C 2.979 178.860 175.900 -0.031 0.000 1.166 311 Y CA 2.261 60.325 58.100 -0.060 0.000 1.163 311 Y CB -1.777 36.655 38.460 -0.046 0.000 0.974 311 Y HN 0.147 nan 8.280 nan 0.000 0.511 312 R N 1.257 121.845 120.500 0.146 0.000 2.316 312 R HA -0.027 4.313 4.340 -0.001 0.000 0.202 312 R C 1.454 177.789 176.300 0.057 0.000 1.029 312 R CA 1.325 57.480 56.100 0.092 0.000 1.018 312 R CB -1.361 28.994 30.300 0.091 0.000 0.888 312 R HN 0.591 nan 8.270 nan 0.000 0.471 313 E N 0.661 120.888 120.200 0.045 0.000 2.511 313 E HA 0.025 4.375 4.350 -0.001 0.000 0.196 313 E C -0.031 176.582 176.600 0.021 0.000 1.066 313 E CA 0.669 57.088 56.400 0.030 0.000 0.871 313 E CB 0.009 29.723 29.700 0.023 0.000 0.863 313 E HN 0.642 nan 8.360 nan 0.000 0.520 314 S N -1.063 114.652 115.700 0.025 0.000 2.552 314 S HA 0.238 4.708 4.470 -0.001 0.000 0.272 314 S C 0.403 175.011 174.600 0.012 0.000 1.150 314 S CA -0.987 57.221 58.200 0.013 0.000 0.849 314 S CB 1.760 64.963 63.200 0.004 0.000 1.113 314 S HN -0.243 nan 8.310 nan 0.000 0.458 315 K N 0.779 121.181 120.400 0.002 0.000 2.032 315 K HA -0.053 4.267 4.320 -0.001 0.000 0.209 315 K C 1.918 178.519 176.600 0.002 0.000 1.048 315 K CA 1.588 57.875 56.287 -0.000 0.000 0.927 315 K CB -1.055 31.446 32.500 0.003 0.000 0.712 315 K HN 0.611 nan 8.250 nan 0.000 0.441 316 L N 1.718 122.928 121.223 -0.022 0.000 2.013 316 L HA -0.208 4.132 4.340 -0.001 0.000 0.212 316 L C 2.230 179.113 176.870 0.023 0.000 1.073 316 L CA 2.539 57.356 54.840 -0.038 0.000 0.753 316 L CB -1.131 40.811 42.059 -0.194 0.000 0.890 316 L HN 0.413 nan 8.230 nan 0.000 0.432 317 T N -3.694 110.883 114.554 0.038 0.000 2.995 317 T HA -0.088 4.261 4.350 -0.001 0.000 0.269 317 T C 2.007 176.764 174.700 0.096 0.000 1.091 317 T CA 0.883 63.048 62.100 0.108 0.000 1.128 317 T CB -0.371 68.582 68.868 0.142 0.000 0.891 317 T HN 0.358 nan 8.240 nan 0.000 0.492 318 R N 0.471 121.004 120.500 0.055 0.000 2.062 318 R HA 0.262 4.602 4.340 -0.001 0.000 0.226 318 R C 2.481 178.776 176.300 -0.009 0.000 1.125 318 R CA 1.137 57.250 56.100 0.021 0.000 0.966 318 R CB -0.393 29.919 30.300 0.020 0.000 0.861 318 R HN 0.387 nan 8.270 nan 0.000 0.433 319 I N 0.866 121.440 120.570 0.007 0.000 2.226 319 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 319 I C 1.486 177.604 176.117 0.001 0.000 1.100 319 I CA 1.326 62.629 61.300 0.005 0.000 1.374 319 I CB -0.026 37.983 38.000 0.016 0.000 1.057 319 I HN 0.143 nan 8.210 nan 0.000 0.413 320 L N 0.421 121.662 121.223 0.029 0.000 2.791 320 L HA 0.104 4.443 4.340 -0.001 0.000 0.239 320 L C 1.981 178.862 176.870 0.018 0.000 1.203 320 L CA -0.035 54.837 54.840 0.053 0.000 1.002 320 L CB -0.228 41.931 42.059 0.167 0.000 1.295 320 L HN 0.299 nan 8.230 nan 0.000 0.504 321 Q N 1.060 120.799 119.800 -0.101 0.000 2.096 321 Q HA -0.311 4.029 4.340 -0.001 0.000 0.208 321 Q C 1.419 177.231 176.000 -0.313 0.000 0.993 321 Q CA 2.437 58.018 55.803 -0.370 0.000 0.862 321 Q CB 0.095 28.521 28.738 -0.519 0.000 0.915 321 Q HN 0.469 nan 8.270 nan 0.000 0.416 322 D N -1.149 119.151 120.400 -0.167 0.000 2.371 322 D HA -0.029 4.610 4.640 -0.001 0.000 0.221 322 D C 1.122 177.410 176.300 -0.019 0.000 0.986 322 D CA 0.700 54.644 54.000 -0.094 0.000 0.899 322 D CB 0.135 40.898 40.800 -0.061 0.000 0.902 322 D HN 0.127 nan 8.370 nan 0.000 0.530 323 S N -0.925 114.792 115.700 0.028 0.000 2.524 323 S HA 0.179 4.648 4.470 -0.001 0.000 0.216 323 S C 0.673 175.370 174.600 0.162 0.000 0.987 323 S CA -0.049 58.214 58.200 0.105 0.000 0.909 323 S CB 0.424 63.720 63.200 0.159 0.000 0.781 323 S HN 0.227 nan 8.310 nan 0.000 0.521 324 L N 1.709 123.016 121.223 0.139 0.000 2.371 324 L HA 0.499 4.839 4.340 -0.001 0.000 0.262 324 L C 0.960 177.929 176.870 0.165 0.000 1.054 324 L CA -0.506 54.434 54.840 0.166 0.000 0.924 324 L CB 0.557 42.758 42.059 0.237 0.000 1.295 324 L HN 0.298 nan 8.230 nan 0.000 0.441 325 G N 1.468 110.326 108.800 0.095 0.000 2.147 325 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.244 325 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.244 325 G C 0.417 175.355 174.900 0.064 0.000 1.005 325 G CA 0.088 45.235 45.100 0.078 0.000 0.713 325 G HN 0.775 nan 8.290 nan 0.000 0.515 326 G N -0.992 107.830 108.800 0.037 0.000 2.849 326 G HA2 0.579 4.538 3.960 -0.001 0.000 0.174 326 G HA3 0.579 4.538 3.960 -0.001 0.000 0.174 326 G C 0.735 175.640 174.900 0.007 0.000 1.370 326 G CA -0.188 44.915 45.100 0.004 0.000 1.040 326 G HN 0.317 nan 8.290 nan 0.000 0.582 327 R N -0.686 119.816 120.500 0.003 0.000 2.393 327 R HA 0.224 4.563 4.340 -0.001 0.000 0.244 327 R C 0.027 176.336 176.300 0.016 0.000 0.920 327 R CA 0.023 56.132 56.100 0.015 0.000 1.076 327 R CB 0.503 30.818 30.300 0.025 0.000 1.119 327 R HN 0.270 nan 8.270 nan 0.000 0.524 328 T N 1.049 115.607 114.554 0.006 0.000 2.882 328 T HA 0.190 4.540 4.350 -0.001 0.000 0.287 328 T C -0.130 174.557 174.700 -0.022 0.000 0.992 328 T CA -0.495 61.605 62.100 0.000 0.000 1.076 328 T CB 1.637 70.506 68.868 0.002 0.000 0.961 328 T HN 0.123 nan 8.240 nan 0.000 0.490 329 R N 2.071 122.536 120.500 -0.058 0.000 2.267 329 R HA 0.325 4.665 4.340 -0.001 0.000 0.319 329 R C -0.717 175.566 176.300 -0.029 0.000 1.067 329 R CA -0.032 56.020 56.100 -0.080 0.000 0.936 329 R CB 0.137 30.344 30.300 -0.156 0.000 1.006 329 R HN 0.553 nan 8.270 nan 0.000 0.452 330 T N 2.570 117.129 114.554 0.009 0.000 2.856 330 T HA 0.430 4.779 4.350 -0.001 0.000 0.283 330 T C -0.982 173.766 174.700 0.080 0.000 1.008 330 T CA -0.534 61.606 62.100 0.067 0.000 0.997 330 T CB 1.798 70.755 68.868 0.150 0.000 0.992 330 T HN 0.550 nan 8.240 nan 0.000 0.454 331 S N 1.846 117.613 115.700 0.112 0.000 2.541 331 S HA 0.669 5.139 4.470 -0.001 0.000 0.280 331 S C -0.907 173.814 174.600 0.203 0.000 1.112 331 S CA -0.707 57.564 58.200 0.118 0.000 0.925 331 S CB 1.135 64.378 63.200 0.072 0.000 1.067 331 S HN 0.557 nan 8.310 nan 0.000 0.479 332 I N 2.539 123.222 120.570 0.189 0.000 2.465 332 I HA 0.467 4.637 4.170 -0.001 0.000 0.291 332 I C -1.040 175.176 176.117 0.164 0.000 1.014 332 I CA -0.610 60.825 61.300 0.226 0.000 1.093 332 I CB 1.602 39.704 38.000 0.170 0.000 1.267 332 I HN 0.483 nan 8.210 nan 0.000 0.431 333 I N 5.836 126.511 120.570 0.176 0.000 2.359 333 I HA 0.399 4.569 4.170 -0.001 0.000 0.284 333 I C 0.302 176.491 176.117 0.120 0.000 1.018 333 I CA -0.418 60.960 61.300 0.131 0.000 1.173 333 I CB 1.443 39.520 38.000 0.128 0.000 1.326 333 I HN 0.581 nan 8.210 nan 0.000 0.462 334 A N 4.992 127.841 122.820 0.048 0.000 2.279 334 A HA 0.530 4.849 4.320 -0.001 0.000 0.306 334 A C 0.472 178.053 177.584 -0.004 0.000 1.300 334 A CA -0.403 51.663 52.037 0.048 0.000 0.925 334 A CB 0.010 18.986 19.000 -0.040 0.000 1.152 334 A HN 0.705 nan 8.150 nan 0.000 0.544 335 T N 1.065 115.634 114.554 0.024 0.000 2.845 335 T HA 0.667 5.016 4.350 -0.001 0.000 0.288 335 T C 0.038 174.713 174.700 -0.042 0.000 0.980 335 T CA -0.380 61.715 62.100 -0.008 0.000 1.071 335 T CB 0.416 69.285 68.868 0.002 0.000 0.941 335 T HN 0.902 nan 8.240 nan 0.000 0.487 336 I N -1.067 119.465 120.570 -0.063 0.000 3.174 336 I HA 0.812 4.982 4.170 -0.001 0.000 0.313 336 I C -0.436 175.618 176.117 -0.106 0.000 1.155 336 I CA -1.260 59.992 61.300 -0.079 0.000 0.977 336 I CB 2.183 40.134 38.000 -0.081 0.000 1.248 336 I HN 0.653 nan 8.210 nan 0.000 0.453 337 S N 1.540 117.171 115.700 -0.114 0.000 2.549 337 S HA 0.627 5.097 4.470 -0.001 0.000 0.297 337 S C -1.932 172.554 174.600 -0.190 0.000 1.115 337 S CA -1.658 56.447 58.200 -0.159 0.000 1.059 337 S CB 1.546 64.672 63.200 -0.125 0.000 1.046 337 S HN 0.680 nan 8.310 nan 0.000 0.506 338 P HA 0.216 nan 4.420 nan 0.000 0.239 338 P C 0.123 177.298 177.300 -0.209 0.000 1.188 338 P CA 0.098 62.980 63.100 -0.365 0.000 0.794 338 P CB -0.053 31.192 31.700 -0.759 0.000 0.937 339 A N 1.257 123.990 122.820 -0.144 0.000 2.488 339 A HA 0.242 4.562 4.320 -0.001 0.000 0.249 339 A C 1.729 179.305 177.584 -0.014 0.000 1.083 339 A CA 0.351 52.436 52.037 0.079 0.000 0.768 339 A CB -0.027 19.035 19.000 0.104 0.000 1.017 339 A HN 0.248 nan 8.150 nan 0.000 0.496 340 S N 2.568 118.228 115.700 -0.068 0.000 2.419 340 S HA -0.199 4.270 4.470 -0.001 0.000 0.235 340 S C 1.574 176.151 174.600 -0.039 0.000 1.019 340 S CA 1.448 59.563 58.200 -0.142 0.000 0.982 340 S CB -0.507 62.512 63.200 -0.300 0.000 0.789 340 S HN 0.965 nan 8.310 nan 0.000 0.490 341 L N 2.018 123.239 121.223 -0.003 0.000 2.275 341 L HA 0.186 4.526 4.340 -0.001 0.000 0.215 341 L C 0.958 177.827 176.870 -0.002 0.000 1.119 341 L CA 1.435 56.281 54.840 0.010 0.000 0.790 341 L CB -0.888 41.185 42.059 0.022 0.000 0.919 341 L HN 0.322 nan 8.230 nan 0.000 0.443 342 N N -1.137 117.555 118.700 -0.014 0.000 2.251 342 N HA 0.080 4.820 4.740 -0.001 0.000 0.217 342 N C 1.483 176.981 175.510 -0.021 0.000 1.124 342 N CA -0.157 52.879 53.050 -0.023 0.000 0.843 342 N CB 0.243 38.707 38.487 -0.039 0.000 1.024 342 N HN 0.312 nan 8.380 nan 0.000 0.501 343 L N 1.120 122.335 121.223 -0.014 0.000 1.963 343 L HA -0.288 4.052 4.340 -0.001 0.000 0.220 343 L C 2.411 179.286 176.870 0.009 0.000 1.076 343 L CA 1.969 56.807 54.840 -0.003 0.000 0.772 343 L CB -0.217 41.845 42.059 0.005 0.000 0.892 343 L HN 0.266 nan 8.230 nan 0.000 0.435 344 E N -0.270 119.936 120.200 0.011 0.000 2.049 344 E HA -0.281 4.069 4.350 -0.001 0.000 0.198 344 E C 2.040 178.648 176.600 0.013 0.000 1.007 344 E CA 1.855 58.266 56.400 0.017 0.000 0.809 344 E CB 0.026 29.735 29.700 0.014 0.000 0.749 344 E HN 0.386 nan 8.360 nan 0.000 0.450 345 E N -0.412 119.786 120.200 -0.002 0.000 2.106 345 E HA -0.112 4.238 4.350 -0.001 0.000 0.192 345 E C 2.236 178.830 176.600 -0.010 0.000 0.984 345 E CA 1.432 57.825 56.400 -0.012 0.000 0.806 345 E CB -0.532 29.147 29.700 -0.034 0.000 0.750 345 E HN 0.308 nan 8.360 nan 0.000 0.458 346 T N 1.858 116.403 114.554 -0.015 0.000 2.708 346 T HA -0.097 4.253 4.350 -0.001 0.000 0.266 346 T C 2.112 176.803 174.700 -0.015 0.000 1.037 346 T CA 0.865 62.952 62.100 -0.022 0.000 1.146 346 T CB -0.220 68.632 68.868 -0.026 0.000 0.865 346 T HN 0.087 nan 8.240 nan 0.000 0.435 347 L N 0.702 121.933 121.223 0.013 0.000 2.017 347 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 347 L C 2.895 179.778 176.870 0.022 0.000 1.073 347 L CA 1.200 56.060 54.840 0.033 0.000 0.745 347 L CB -0.672 41.437 42.059 0.082 0.000 0.894 347 L HN 0.290 nan 8.230 nan 0.000 0.432 348 S N -0.718 115.008 115.700 0.043 0.000 2.365 348 S HA -0.231 4.239 4.470 -0.001 0.000 0.225 348 S C 2.002 176.664 174.600 0.103 0.000 1.039 348 S CA 2.240 60.484 58.200 0.073 0.000 1.033 348 S CB -0.257 62.981 63.200 0.063 0.000 0.887 348 S HN 0.431 nan 8.310 nan 0.000 0.447 349 T N 2.721 117.325 114.554 0.083 0.000 2.708 349 T HA 0.010 4.360 4.350 -0.001 0.000 0.266 349 T C 1.771 176.516 174.700 0.075 0.000 1.037 349 T CA 1.581 63.769 62.100 0.146 0.000 1.146 349 T CB -0.461 68.465 68.868 0.096 0.000 0.865 349 T HN 0.333 nan 8.240 nan 0.000 0.435 350 L N 0.787 121.973 121.223 -0.061 0.000 2.046 350 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 350 L C 2.913 179.687 176.870 -0.159 0.000 1.077 350 L CA 1.173 55.891 54.840 -0.202 0.000 0.747 350 L CB -0.509 41.203 42.059 -0.578 0.000 0.896 350 L HN 0.195 nan 8.230 nan 0.000 0.432 351 E N -0.590 119.543 120.200 -0.111 0.000 2.072 351 E HA -0.251 4.098 4.350 -0.001 0.000 0.191 351 E C 1.986 178.662 176.600 0.128 0.000 0.985 351 E CA 1.367 57.801 56.400 0.057 0.000 0.801 351 E CB -0.348 29.418 29.700 0.110 0.000 0.750 351 E HN 0.521 nan 8.360 nan 0.000 0.452 352 Y N 1.307 121.592 120.300 -0.025 0.000 2.145 352 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 352 Y C 2.347 178.163 175.900 -0.141 0.000 1.145 352 Y CA 1.956 59.989 58.100 -0.110 0.000 1.148 352 Y CB -0.190 38.147 38.460 -0.206 0.000 0.981 352 Y HN 0.024 nan 8.280 nan 0.000 0.507 353 A N -0.876 122.049 122.820 0.175 0.000 1.898 353 A HA -0.225 4.095 4.320 -0.001 0.000 0.216 353 A C 1.961 179.692 177.584 0.244 0.000 1.181 353 A CA 1.825 53.957 52.037 0.159 0.000 0.620 353 A CB -1.276 17.820 19.000 0.160 0.000 0.819 353 A HN 0.729 nan 8.150 nan 0.000 0.442 354 H N 0.877 120.077 119.070 0.217 0.000 2.319 354 H HA -0.181 4.375 4.556 -0.001 0.000 0.299 354 H C 2.260 177.559 175.328 -0.049 0.000 1.092 354 H CA 2.381 58.444 56.048 0.026 0.000 1.302 354 H CB -0.146 29.591 29.762 -0.041 0.000 1.373 354 H HN 0.574 nan 8.280 nan 0.000 0.497 355 R N 0.154 120.628 120.500 -0.044 0.000 2.152 355 R HA 0.005 4.345 4.340 -0.001 0.000 0.232 355 R C 2.227 178.407 176.300 -0.201 0.000 1.117 355 R CA 1.152 57.163 56.100 -0.147 0.000 0.981 355 R CB -0.486 29.743 30.300 -0.118 0.000 0.870 355 R HN 0.320 nan 8.270 nan 0.000 0.451 356 A N 1.998 124.699 122.820 -0.199 0.000 2.121 356 A HA -0.067 4.252 4.320 -0.001 0.000 0.218 356 A C 1.649 179.156 177.584 -0.128 0.000 1.154 356 A CA 0.981 52.904 52.037 -0.191 0.000 0.679 356 A CB -0.241 18.641 19.000 -0.197 0.000 0.795 356 A HN 0.399 nan 8.150 nan 0.000 0.458 357 K N 0.370 120.687 120.400 -0.139 0.000 2.442 357 K HA -0.038 4.282 4.320 -0.001 0.000 0.198 357 K C 0.325 176.850 176.600 -0.125 0.000 1.042 357 K CA 0.756 56.970 56.287 -0.122 0.000 0.958 357 K CB -0.137 32.253 32.500 -0.183 0.000 0.766 357 K HN 0.408 nan 8.250 nan 0.000 0.474 358 N N 1.043 119.658 118.700 -0.142 0.000 2.370 358 N HA 0.087 4.827 4.740 -0.001 0.000 0.198 358 N C 0.052 175.511 175.510 -0.086 0.000 1.156 358 N CA 0.353 53.335 53.050 -0.114 0.000 0.839 358 N CB 0.347 38.762 38.487 -0.120 0.000 0.989 358 N HN 0.184 nan 8.380 nan 0.000 0.468 359 I N 1.343 121.866 120.570 -0.078 0.000 2.396 359 I HA 0.196 4.366 4.170 -0.001 0.000 0.292 359 I C 0.046 176.142 176.117 -0.035 0.000 0.999 359 I CA -0.488 60.779 61.300 -0.056 0.000 1.310 359 I CB 1.595 39.564 38.000 -0.052 0.000 1.404 359 I HN -0.148 nan 8.210 nan 0.000 0.496 360 L N 6.941 128.149 121.223 -0.024 0.000 2.305 360 L HA 0.490 4.829 4.340 -0.001 0.000 0.284 360 L C -0.734 176.134 176.870 -0.003 0.000 1.013 360 L CA -0.335 54.495 54.840 -0.017 0.000 0.819 360 L CB 0.860 42.909 42.059 -0.018 0.000 1.227 360 L HN 0.589 nan 8.230 nan 0.000 0.417 361 N N 3.035 121.733 118.700 -0.004 0.000 2.563 361 N HA 0.834 5.573 4.740 -0.001 0.000 0.288 361 N C -0.021 175.484 175.510 -0.007 0.000 1.246 361 N CA 0.218 53.269 53.050 0.002 0.000 0.946 361 N CB 1.680 40.168 38.487 0.002 0.000 1.213 361 N HN 0.610 nan 8.380 nan 0.000 0.578 362 K N -1.126 119.272 120.400 -0.004 0.000 2.706 362 K HA 0.861 5.181 4.320 -0.001 0.000 0.298 362 K C -2.391 174.214 176.600 0.009 0.000 1.742 362 K CA 0.673 56.958 56.287 -0.002 0.000 1.045 362 K CB -0.141 32.364 32.500 0.009 0.000 3.091 362 K HN 0.754 nan 8.250 nan 0.000 0.917 363 P HA 0.000 nan 4.420 nan 0.000 0.216 363 P CA 0.000 nan 63.100 nan 0.000 0.800 363 P CB 0.000 nan 31.700 nan 0.000 0.726