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 2nsp_1_B DATA FIRST_RESID 25 DATA SEQUENCE ATTYNAVVSK SSSDGKTFKT IADAIASAPA GSTPFVILIK NGVYNERLTI DATA SEQUENCE TRNNLHLKGE SRNGAVIAAA TAAGTLKSDG SKWGTAGSST ITISAKDFSA DATA SEQUENCE QSLTIRNDFD FPANQAKSDS DSSKIKDTQA VALYVTKSGD RAYFKDVSLV DATA SEQUENCE GYQATLYVSG GRSFFSDcRI SGTVDFIFGD GTALFNNcDL VSRYRADVKS DATA SEQUENCE GNVSGYLTAP STNINQKYGL VITNSRVIRE SDSVPAKSYG LGRPWHPTTT DATA SEQUENCE FSDGRYADPN AIGQTVFLNT SMDNHIYGWD KMSGKDKNGN TIWFNPEDSR DATA SEQUENCE FFEYKSYGAG ATVSKDRRQL TDAQAAEYTQ SKVLGDWTPT LP 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.506 177.584 -0.129 0.000 1.274 25 A CA 0.000 51.983 52.037 -0.090 0.000 0.836 25 A CB 0.000 18.955 19.000 -0.075 0.000 0.831 26 T N -0.641 113.807 114.554 -0.178 0.000 2.848 26 T HA 0.819 5.170 4.350 0.002 0.000 0.285 26 T C -0.374 174.077 174.700 -0.415 0.000 0.995 26 T CA -0.416 61.514 62.100 -0.283 0.000 0.970 26 T CB 1.820 70.507 68.868 -0.301 0.000 0.976 26 T HN 1.410 nan 8.240 nan 0.000 0.441 27 T N 2.112 116.400 114.554 -0.443 0.000 2.893 27 T HA 0.620 4.971 4.350 0.002 0.000 0.293 27 T C -1.656 172.752 174.700 -0.486 0.000 1.027 27 T CA -0.609 61.228 62.100 -0.437 0.000 0.988 27 T CB 0.756 69.498 68.868 -0.211 0.000 1.043 27 T HN 0.538 nan 8.240 nan 0.000 0.461 28 Y N 3.506 123.746 120.300 -0.100 0.000 2.330 28 Y HA 0.372 4.923 4.550 0.001 0.000 0.336 28 Y C 1.409 177.198 175.900 -0.185 0.000 1.036 28 Y CA -0.982 57.033 58.100 -0.142 0.000 1.125 28 Y CB 1.113 39.514 38.460 -0.098 0.000 1.194 28 Y HN 0.680 nan 8.280 nan 0.000 0.469 29 N N 1.577 120.155 118.700 -0.204 0.000 2.354 29 N HA 0.194 4.934 4.740 0.002 0.000 0.179 29 N C -0.200 175.185 175.510 -0.210 0.000 1.021 29 N CA 0.925 53.738 53.050 -0.396 0.000 0.887 29 N CB 0.332 38.124 38.487 -1.158 0.000 0.974 29 N HN 0.635 nan 8.380 nan 0.000 0.437 30 A N -0.476 122.266 122.820 -0.130 0.000 2.594 30 A HA 0.666 4.987 4.320 0.002 0.000 0.295 30 A C -1.524 176.110 177.584 0.084 0.000 1.071 30 A CA -0.579 51.530 52.037 0.120 0.000 0.685 30 A CB 1.336 20.455 19.000 0.198 0.000 1.285 30 A HN -0.132 nan 8.150 nan 0.000 0.405 31 V N 1.160 121.177 119.914 0.172 0.000 2.588 31 V HA 0.588 4.709 4.120 0.002 0.000 0.304 31 V C -0.519 175.664 176.094 0.149 0.000 1.042 31 V CA -0.612 61.722 62.300 0.057 0.000 0.877 31 V CB 1.695 33.526 31.823 0.013 0.000 0.996 31 V HN 0.740 nan 8.190 nan 0.000 0.425 32 V N 3.940 123.883 119.914 0.049 0.000 2.459 32 V HA 0.840 4.961 4.120 0.002 0.000 0.295 32 V C 0.058 176.210 176.094 0.098 0.000 1.029 32 V CA -0.156 62.191 62.300 0.077 0.000 0.874 32 V CB 1.804 33.572 31.823 -0.091 0.000 0.985 32 V HN 1.082 nan 8.190 nan 0.000 0.438 33 S N 3.837 119.645 115.700 0.181 0.000 2.570 33 S HA 0.543 5.014 4.470 0.002 0.000 0.270 33 S C 0.015 174.741 174.600 0.209 0.000 1.149 33 S CA -0.917 57.404 58.200 0.201 0.000 0.837 33 S CB 2.240 65.502 63.200 0.103 0.000 1.124 33 S HN 0.405 nan 8.310 nan 0.000 0.465 34 K N 0.878 121.362 120.400 0.140 0.000 2.305 34 K HA 0.248 4.569 4.320 0.002 0.000 0.199 34 K C 0.273 176.893 176.600 0.034 0.000 1.047 34 K CA 0.435 56.748 56.287 0.043 0.000 0.976 34 K CB -0.202 32.265 32.500 -0.055 0.000 0.765 34 K HN 0.618 nan 8.250 nan 0.000 0.474 35 S N 0.819 116.543 115.700 0.040 0.000 2.554 35 S HA 0.100 4.570 4.470 0.002 0.000 0.278 35 S C 1.082 175.697 174.600 0.024 0.000 1.242 35 S CA -0.498 57.716 58.200 0.024 0.000 1.051 35 S CB 1.704 64.916 63.200 0.020 0.000 0.986 35 S HN 0.276 nan 8.310 nan 0.000 0.502 36 S N 1.005 116.714 115.700 0.015 0.000 2.528 36 S HA -0.008 4.463 4.470 0.002 0.000 0.219 36 S C 1.669 176.272 174.600 0.005 0.000 0.985 36 S CA 0.517 58.722 58.200 0.009 0.000 0.914 36 S CB -0.108 63.096 63.200 0.006 0.000 0.776 36 S HN 0.536 nan 8.310 nan 0.000 0.526 37 S N 1.447 117.151 115.700 0.007 0.000 2.481 37 S HA -0.042 4.428 4.470 0.002 0.000 0.231 37 S C 1.207 175.811 174.600 0.006 0.000 0.996 37 S CA 0.943 59.146 58.200 0.005 0.000 0.942 37 S CB -0.575 62.628 63.200 0.006 0.000 0.768 37 S HN 0.536 nan 8.310 nan 0.000 0.520 38 D N 0.328 120.734 120.400 0.010 0.000 2.097 38 D HA 0.219 4.860 4.640 0.002 0.000 0.197 38 D C 1.525 177.828 176.300 0.004 0.000 0.984 38 D CA 1.545 55.552 54.000 0.011 0.000 0.826 38 D CB -0.129 40.682 40.800 0.019 0.000 0.973 38 D HN 0.551 nan 8.370 nan 0.000 0.460 39 G N -0.010 108.789 108.800 -0.003 0.000 2.731 39 G HA2 -0.210 3.751 3.960 0.002 0.000 0.218 39 G HA3 -0.210 3.751 3.960 0.002 0.000 0.218 39 G C -0.828 174.053 174.900 -0.032 0.000 1.349 39 G CA -0.109 44.983 45.100 -0.013 0.000 1.225 39 G HN 0.288 nan 8.290 nan 0.000 0.526 40 K N 1.912 122.290 120.400 -0.036 0.000 2.737 40 K HA 0.448 4.769 4.320 0.002 0.000 0.251 40 K C 0.114 176.661 176.600 -0.089 0.000 1.280 40 K CA 0.615 56.860 56.287 -0.071 0.000 1.219 40 K CB -0.284 32.186 32.500 -0.051 0.000 1.587 40 K HN 0.774 nan 8.250 nan 0.000 0.279 41 T N -2.078 112.421 114.554 -0.091 0.000 2.908 41 T HA 0.483 4.834 4.350 0.002 0.000 0.290 41 T C -0.310 174.328 174.700 -0.103 0.000 1.034 41 T CA -0.888 61.187 62.100 -0.041 0.000 1.010 41 T CB 0.759 69.649 68.868 0.037 0.000 1.068 41 T HN 0.166 nan 8.240 nan 0.000 0.481 42 F N 1.196 121.169 119.950 0.039 0.000 2.389 42 F HA 0.423 4.951 4.527 0.001 0.000 0.337 42 F C 1.906 177.745 175.800 0.066 0.000 1.112 42 F CA -0.535 57.494 58.000 0.048 0.000 1.192 42 F CB 1.155 40.183 39.000 0.045 0.000 1.185 42 F HN 0.618 nan 8.300 nan 0.000 0.552 43 K N -0.063 120.492 120.400 0.259 0.000 2.186 43 K HA 0.025 4.346 4.320 0.002 0.000 0.202 43 K C 0.529 177.282 176.600 0.255 0.000 1.052 43 K CA 0.955 57.367 56.287 0.209 0.000 0.965 43 K CB 0.098 32.683 32.500 0.143 0.000 0.746 43 K HN 0.743 nan 8.250 nan 0.000 0.457 44 T N -2.667 112.026 114.554 0.232 0.000 2.908 44 T HA 0.382 4.733 4.350 0.002 0.000 0.290 44 T C 1.102 175.837 174.700 0.057 0.000 1.034 44 T CA -0.810 61.396 62.100 0.176 0.000 1.010 44 T CB 1.542 70.494 68.868 0.140 0.000 1.068 44 T HN -0.103 nan 8.240 nan 0.000 0.481 45 I N 1.534 122.080 120.570 -0.039 0.000 2.226 45 I HA -0.053 4.118 4.170 0.002 0.000 0.245 45 I C 3.009 179.071 176.117 -0.092 0.000 1.100 45 I CA 1.470 62.696 61.300 -0.124 0.000 1.374 45 I CB -0.706 37.193 38.000 -0.168 0.000 1.057 45 I HN 0.879 nan 8.210 nan 0.000 0.413 46 A N 0.782 123.578 122.820 -0.041 0.000 1.908 46 A HA -0.259 4.062 4.320 0.002 0.000 0.218 46 A C 1.961 179.496 177.584 -0.082 0.000 1.181 46 A CA 2.256 54.267 52.037 -0.043 0.000 0.627 46 A CB -0.629 18.370 19.000 -0.002 0.000 0.818 46 A HN 0.352 nan 8.150 nan 0.000 0.445 47 D N -0.068 120.295 120.400 -0.061 0.000 2.117 47 D HA -0.023 4.618 4.640 0.002 0.000 0.197 47 D C 2.237 178.251 176.300 -0.477 0.000 0.987 47 D CA 1.484 55.436 54.000 -0.080 0.000 0.829 47 D CB -0.465 40.435 40.800 0.166 0.000 0.961 47 D HN 0.432 nan 8.370 nan 0.000 0.460 48 A N 0.667 123.055 122.820 -0.720 0.000 1.902 48 A HA -0.128 4.193 4.320 0.002 0.000 0.217 48 A C 2.369 179.683 177.584 -0.450 0.000 1.181 48 A CA 0.886 52.270 52.037 -1.088 0.000 0.623 48 A CB -0.701 17.934 19.000 -0.607 0.000 0.818 48 A HN 0.184 nan 8.150 nan 0.000 0.443 49 I N -0.187 120.233 120.570 -0.250 0.000 2.179 49 I HA -0.276 3.895 4.170 0.002 0.000 0.242 49 I C 2.926 178.891 176.117 -0.254 0.000 1.088 49 I CA 1.115 62.313 61.300 -0.169 0.000 1.357 49 I CB -0.317 37.628 38.000 -0.091 0.000 1.051 49 I HN 0.343 nan 8.210 nan 0.000 0.409 50 A N 0.504 123.198 122.820 -0.211 0.000 2.019 50 A HA -0.207 4.113 4.320 0.002 0.000 0.219 50 A C 2.417 179.885 177.584 -0.194 0.000 1.164 50 A CA 1.945 53.881 52.037 -0.168 0.000 0.644 50 A CB -0.746 18.197 19.000 -0.095 0.000 0.805 50 A HN 0.541 nan 8.150 nan 0.000 0.449 51 S N -0.099 115.457 115.700 -0.239 0.000 2.515 51 S HA 0.366 4.837 4.470 0.002 0.000 0.231 51 S C 1.010 175.448 174.600 -0.270 0.000 0.987 51 S CA 0.435 58.554 58.200 -0.135 0.000 0.936 51 S CB -0.746 62.455 63.200 0.001 0.000 0.766 51 S HN 0.955 nan 8.310 nan 0.000 0.528 52 A N 3.914 126.325 122.820 -0.682 0.000 2.520 52 A HA 0.463 4.784 4.320 0.002 0.000 0.245 52 A C -1.772 175.530 177.584 -0.471 0.000 1.072 52 A CA -1.229 50.102 52.037 -1.177 0.000 0.761 52 A CB -0.362 17.715 19.000 -1.538 0.000 1.004 52 A HN 0.464 nan 8.150 nan 0.000 0.499 53 P HA 0.254 nan 4.420 nan 0.000 0.269 53 P C 0.014 177.246 177.300 -0.113 0.000 1.209 53 P CA 0.108 63.143 63.100 -0.108 0.000 0.776 53 P CB 0.584 32.278 31.700 -0.011 0.000 0.876 54 A N 2.085 124.859 122.820 -0.077 0.000 2.540 54 A HA 0.496 4.817 4.320 0.002 0.000 0.239 54 A C 0.969 178.528 177.584 -0.041 0.000 1.061 54 A CA 1.131 53.130 52.037 -0.064 0.000 0.758 54 A CB -1.067 17.906 19.000 -0.045 0.000 0.991 54 A HN 0.949 nan 8.150 nan 0.000 0.502 55 G N 0.086 108.862 108.800 -0.039 0.000 2.270 55 G HA2 0.356 4.317 3.960 0.002 0.000 0.268 55 G HA3 0.356 4.317 3.960 0.002 0.000 0.268 55 G C 0.151 175.043 174.900 -0.013 0.000 1.312 55 G CA 0.432 45.521 45.100 -0.019 0.000 1.050 55 G HN 2.034 nan 8.290 nan 0.000 0.474 56 S N -1.269 114.435 115.700 0.007 0.000 2.960 56 S HA 0.432 4.903 4.470 0.002 0.000 0.256 56 S C 0.686 175.315 174.600 0.048 0.000 1.017 56 S CA 1.023 59.234 58.200 0.018 0.000 1.144 56 S CB -0.041 63.162 63.200 0.006 0.000 1.109 56 S HN 1.958 nan 8.310 nan 0.000 0.638 57 T N 2.241 116.831 114.554 0.060 0.000 2.926 57 T HA 0.378 4.729 4.350 0.002 0.000 0.307 57 T C -2.697 172.085 174.700 0.138 0.000 1.059 57 T CA -1.294 60.857 62.100 0.085 0.000 1.122 57 T CB -0.118 68.800 68.868 0.084 0.000 0.972 57 T HN 0.112 nan 8.240 nan 0.000 0.545 58 P HA 0.207 nan 4.420 nan 0.000 0.264 58 P C -1.190 176.264 177.300 0.255 0.000 1.193 58 P CA -0.200 63.024 63.100 0.208 0.000 0.763 58 P CB 0.106 31.867 31.700 0.102 0.000 0.810 59 F N 3.946 123.985 119.950 0.147 0.000 2.499 59 F HA 0.355 4.883 4.527 0.002 0.000 0.333 59 F C -0.945 174.936 175.800 0.134 0.000 1.138 59 F CA -0.729 57.329 58.000 0.096 0.000 0.945 59 F CB 1.475 40.500 39.000 0.042 0.000 1.181 59 F HN -0.002 nan 8.300 nan 0.000 0.435 60 V N 7.378 127.163 119.914 -0.214 0.000 2.448 60 V HA 0.476 4.597 4.120 0.002 0.000 0.295 60 V C -0.184 175.854 176.094 -0.094 0.000 1.025 60 V CA -0.719 61.557 62.300 -0.040 0.000 0.859 60 V CB 1.644 33.464 31.823 -0.005 0.000 0.988 60 V HN 0.560 nan 8.190 nan 0.000 0.431 61 I N 5.432 126.001 120.570 -0.001 0.000 2.389 61 I HA 0.394 4.565 4.170 0.002 0.000 0.288 61 I C -0.602 175.436 176.117 -0.132 0.000 0.999 61 I CA -0.714 60.556 61.300 -0.049 0.000 1.129 61 I CB 1.861 39.863 38.000 0.003 0.000 1.288 61 I HN 0.446 nan 8.210 nan 0.000 0.444 62 L N 8.453 129.478 121.223 -0.330 0.000 2.290 62 L HA 0.502 4.843 4.340 0.002 0.000 0.284 62 L C -0.634 176.071 176.870 -0.275 0.000 1.078 62 L CA 0.291 54.819 54.840 -0.519 0.000 0.815 62 L CB 0.589 41.980 42.059 -1.113 0.000 1.162 62 L HN 0.407 nan 8.230 nan 0.000 0.435 63 I N 6.052 126.495 120.570 -0.212 0.000 2.359 63 I HA 0.318 4.489 4.170 0.002 0.000 0.284 63 I C -0.029 176.046 176.117 -0.070 0.000 1.018 63 I CA -0.837 60.358 61.300 -0.174 0.000 1.173 63 I CB 0.780 38.641 38.000 -0.230 0.000 1.326 63 I HN 0.492 nan 8.210 nan 0.000 0.462 64 K N 4.084 124.486 120.400 0.003 0.000 2.219 64 K HA 0.196 4.516 4.320 0.002 0.000 0.258 64 K C -0.040 176.661 176.600 0.170 0.000 1.008 64 K CA -0.514 55.812 56.287 0.065 0.000 0.928 64 K CB 0.429 32.969 32.500 0.067 0.000 0.983 64 K HN 0.416 nan 8.250 nan 0.000 0.484 65 N N 0.678 119.444 118.700 0.110 0.000 2.293 65 N HA 0.087 4.827 4.740 0.002 0.000 0.253 65 N C 0.455 176.027 175.510 0.102 0.000 1.248 65 N CA 0.926 54.041 53.050 0.108 0.000 0.845 65 N CB 0.402 38.919 38.487 0.051 0.000 1.073 65 N HN 0.727 nan 8.380 nan 0.000 0.464 66 G N -0.717 108.126 108.800 0.071 0.000 2.339 66 G HA2 0.164 4.124 3.960 0.002 0.000 0.302 66 G HA3 0.164 4.124 3.960 0.002 0.000 0.302 66 G C -1.680 173.109 174.900 -0.185 0.000 1.425 66 G CA -0.831 44.177 45.100 -0.153 0.000 0.899 66 G HN 0.323 nan 8.290 nan 0.000 0.619 67 V N 1.055 120.794 119.914 -0.293 0.000 2.350 67 V HA 0.472 4.593 4.120 0.002 0.000 0.276 67 V C -0.928 174.990 176.094 -0.293 0.000 1.028 67 V CA -0.543 61.664 62.300 -0.155 0.000 0.860 67 V CB 0.611 32.392 31.823 -0.070 0.000 0.990 67 V HN 0.549 nan 8.190 nan 0.000 0.453 68 Y N 3.066 123.383 120.300 0.028 0.000 2.434 68 Y HA 0.293 4.844 4.550 0.001 0.000 0.341 68 Y C 0.947 176.864 175.900 0.029 0.000 0.965 68 Y CA -0.489 57.630 58.100 0.031 0.000 1.205 68 Y CB 0.696 39.177 38.460 0.034 0.000 1.121 68 Y HN 0.623 nan 8.280 nan 0.000 0.507 69 N N 4.767 123.535 118.700 0.113 0.000 2.739 69 N HA 0.081 4.822 4.740 0.002 0.000 0.266 69 N C -1.040 174.522 175.510 0.086 0.000 1.168 69 N CA 0.087 53.185 53.050 0.080 0.000 1.055 69 N CB 0.178 38.691 38.487 0.045 0.000 1.393 69 N HN 0.757 nan 8.380 nan 0.000 0.514 70 E N 1.849 122.103 120.200 0.090 0.000 2.383 70 E HA 0.376 4.727 4.350 0.002 0.000 0.275 70 E C -1.011 175.610 176.600 0.035 0.000 0.918 70 E CA -0.823 55.618 56.400 0.068 0.000 0.764 70 E CB 2.253 32.006 29.700 0.088 0.000 1.252 70 E HN 0.359 nan 8.360 nan 0.000 0.449 71 R N 1.746 122.252 120.500 0.010 0.000 2.494 71 R HA 0.569 4.910 4.340 0.002 0.000 0.305 71 R C -0.756 175.539 176.300 -0.009 0.000 0.959 71 R CA -0.609 55.480 56.100 -0.018 0.000 0.864 71 R CB 1.228 31.485 30.300 -0.072 0.000 1.159 71 R HN 0.317 nan 8.270 nan 0.000 0.446 72 L N 1.639 122.853 121.223 -0.013 0.000 2.386 72 L HA 0.536 4.877 4.340 0.002 0.000 0.271 72 L C -0.375 176.469 176.870 -0.043 0.000 0.993 72 L CA -0.792 54.035 54.840 -0.023 0.000 0.819 72 L CB 2.535 44.582 42.059 -0.020 0.000 1.294 72 L HN 0.539 nan 8.230 nan 0.000 0.414 73 T N 3.713 118.237 114.554 -0.050 0.000 2.815 73 T HA 0.511 4.861 4.350 0.002 0.000 0.289 73 T C -0.311 174.328 174.700 -0.103 0.000 1.000 73 T CA -0.379 61.677 62.100 -0.074 0.000 0.958 73 T CB 1.215 70.059 68.868 -0.040 0.000 0.944 73 T HN 0.154 nan 8.240 nan 0.000 0.442 74 I N 4.569 125.041 120.570 -0.163 0.000 2.304 74 I HA 0.273 4.443 4.170 0.002 0.000 0.291 74 I C 1.557 177.583 176.117 -0.152 0.000 1.018 74 I CA -0.402 60.794 61.300 -0.172 0.000 1.260 74 I CB 0.640 38.459 38.000 -0.302 0.000 1.390 74 I HN 0.783 nan 8.210 nan 0.000 0.475 75 T N 2.396 116.884 114.554 -0.110 0.000 3.003 75 T HA 0.195 4.546 4.350 0.002 0.000 0.261 75 T C 0.835 175.484 174.700 -0.084 0.000 1.003 75 T CA -0.277 61.765 62.100 -0.098 0.000 0.917 75 T CB 0.486 69.305 68.868 -0.081 0.000 1.084 75 T HN 0.441 nan 8.240 nan 0.000 0.522 76 R N 2.057 122.510 120.500 -0.079 0.000 2.254 76 R HA 0.354 4.695 4.340 0.002 0.000 0.318 76 R C -0.784 175.486 176.300 -0.050 0.000 1.031 76 R CA -0.595 55.463 56.100 -0.070 0.000 0.905 76 R CB 0.443 30.689 30.300 -0.091 0.000 1.050 76 R HN 0.154 nan 8.270 nan 0.000 0.456 77 N N 2.680 121.352 118.700 -0.047 0.000 2.453 77 N HA -0.063 4.678 4.740 0.002 0.000 0.253 77 N C 0.154 175.646 175.510 -0.029 0.000 1.252 77 N CA 0.360 53.386 53.050 -0.040 0.000 0.917 77 N CB 0.324 38.788 38.487 -0.037 0.000 1.117 77 N HN 0.665 nan 8.380 nan 0.000 0.442 78 N N -0.299 118.369 118.700 -0.053 0.000 2.780 78 N HA -0.198 4.543 4.740 0.002 0.000 0.248 78 N C -1.268 174.128 175.510 -0.189 0.000 1.102 78 N CA 0.285 53.308 53.050 -0.045 0.000 0.697 78 N CB -1.173 37.374 38.487 0.099 0.000 1.028 78 N HN 0.545 nan 8.380 nan 0.000 0.554 79 L N 1.563 122.594 121.223 -0.320 0.000 2.307 79 L HA 0.512 4.853 4.340 0.002 0.000 0.282 79 L C -0.362 176.087 176.870 -0.700 0.000 1.051 79 L CA -0.400 54.310 54.840 -0.217 0.000 0.804 79 L CB 0.989 43.087 42.059 0.064 0.000 1.197 79 L HN 0.179 nan 8.230 nan 0.000 0.431 80 H N 6.279 125.297 119.070 -0.087 0.000 2.840 80 H HA 0.415 4.972 4.556 0.001 0.000 0.340 80 H C -1.213 174.001 175.328 -0.190 0.000 1.004 80 H CA -0.598 55.279 56.048 -0.285 0.000 1.288 80 H CB 1.521 31.170 29.762 -0.188 0.000 1.607 80 H HN 0.512 nan 8.280 nan 0.000 0.522 81 L N 2.577 123.680 121.223 -0.199 0.000 2.317 81 L HA 0.462 4.803 4.340 0.002 0.000 0.281 81 L C 0.179 177.001 176.870 -0.080 0.000 1.024 81 L CA -0.562 54.232 54.840 -0.078 0.000 0.810 81 L CB 1.821 43.881 42.059 0.001 0.000 1.240 81 L HN 0.328 nan 8.230 nan 0.000 0.427 82 K N 1.915 122.281 120.400 -0.058 0.000 2.535 82 K HA 0.520 4.841 4.320 0.002 0.000 0.253 82 K C -0.278 176.276 176.600 -0.078 0.000 0.953 82 K CA -0.445 55.812 56.287 -0.051 0.000 0.863 82 K CB 1.773 34.282 32.500 0.015 0.000 1.111 82 K HN 0.755 nan 8.250 nan 0.000 0.431 83 G N 1.889 110.664 108.800 -0.042 0.000 2.476 83 G HA2 0.020 3.981 3.960 0.002 0.000 0.269 83 G HA3 0.020 3.981 3.960 0.002 0.000 0.269 83 G C 0.400 175.285 174.900 -0.025 0.000 1.195 83 G CA -0.332 44.750 45.100 -0.030 0.000 0.843 83 G HN 0.895 nan 8.290 nan 0.000 0.545 84 E N -0.382 119.808 120.200 -0.017 0.000 2.110 84 E HA -0.054 4.297 4.350 0.002 0.000 0.193 84 E C 0.892 177.499 176.600 0.010 0.000 0.988 84 E CA 1.231 57.627 56.400 -0.008 0.000 0.804 84 E CB 0.093 29.796 29.700 0.004 0.000 0.745 84 E HN 0.497 nan 8.360 nan 0.000 0.458 85 S N -1.996 113.716 115.700 0.021 0.000 2.543 85 S HA 0.293 4.764 4.470 0.002 0.000 0.274 85 S C 0.026 174.646 174.600 0.032 0.000 1.149 85 S CA -0.921 57.294 58.200 0.024 0.000 0.866 85 S CB 1.606 64.820 63.200 0.023 0.000 1.111 85 S HN 0.166 nan 8.310 nan 0.000 0.457 86 R N 1.789 122.308 120.500 0.031 0.000 2.081 86 R HA -0.078 4.263 4.340 0.002 0.000 0.235 86 R C 1.669 177.991 176.300 0.037 0.000 1.131 86 R CA 2.096 58.218 56.100 0.038 0.000 0.960 86 R CB -0.589 29.733 30.300 0.036 0.000 0.856 86 R HN 0.857 nan 8.270 nan 0.000 0.436 87 N N -1.529 117.188 118.700 0.028 0.000 2.166 87 N HA -0.111 4.630 4.740 0.002 0.000 0.186 87 N C 1.453 176.980 175.510 0.028 0.000 1.019 87 N CA 1.039 54.103 53.050 0.023 0.000 0.856 87 N CB -0.006 38.490 38.487 0.016 0.000 0.993 87 N HN 0.325 nan 8.380 nan 0.000 0.426 88 G N -0.669 108.152 108.800 0.035 0.000 2.848 88 G HA2 0.358 4.319 3.960 0.002 0.000 0.213 88 G HA3 0.358 4.319 3.960 0.002 0.000 0.213 88 G C -0.014 174.928 174.900 0.070 0.000 1.101 88 G CA -0.085 45.040 45.100 0.041 0.000 0.778 88 G HN 0.253 nan 8.290 nan 0.000 0.536 89 A N 0.893 123.764 122.820 0.086 0.000 2.280 89 A HA 0.685 5.006 4.320 0.002 0.000 0.320 89 A C -0.983 176.686 177.584 0.142 0.000 1.366 89 A CA -0.312 51.809 52.037 0.140 0.000 0.938 89 A CB 1.003 20.063 19.000 0.099 0.000 1.157 89 A HN 0.206 nan 8.150 nan 0.000 0.536 90 V N 4.328 124.361 119.914 0.198 0.000 2.588 90 V HA 0.425 4.545 4.120 0.002 0.000 0.304 90 V C -0.386 175.843 176.094 0.223 0.000 1.042 90 V CA -0.291 62.104 62.300 0.158 0.000 0.877 90 V CB 1.667 33.548 31.823 0.098 0.000 0.996 90 V HN 0.747 nan 8.190 nan 0.000 0.425 91 I N 4.033 124.700 120.570 0.161 0.000 2.355 91 I HA 0.822 4.993 4.170 0.002 0.000 0.288 91 I C 0.155 176.338 176.117 0.110 0.000 0.999 91 I CA -0.370 61.022 61.300 0.154 0.000 1.163 91 I CB 1.627 39.695 38.000 0.114 0.000 1.316 91 I HN 0.717 nan 8.210 nan 0.000 0.454 92 A N 5.160 128.041 122.820 0.102 0.000 2.486 92 A HA 0.979 5.299 4.320 0.002 0.000 0.300 92 A C -1.111 176.508 177.584 0.058 0.000 1.048 92 A CA -0.465 51.615 52.037 0.072 0.000 0.696 92 A CB 1.880 20.918 19.000 0.064 0.000 1.278 92 A HN 0.847 nan 8.150 nan 0.000 0.405 93 A N 0.376 123.223 122.820 0.045 0.000 2.606 93 A HA 0.907 5.228 4.320 0.002 0.000 0.293 93 A C -0.550 177.058 177.584 0.040 0.000 1.082 93 A CA 0.025 52.079 52.037 0.028 0.000 0.685 93 A CB 1.228 20.223 19.000 -0.009 0.000 1.284 93 A HN 2.480 nan 8.150 nan 0.000 0.408 94 A N 1.041 123.889 122.820 0.047 0.000 2.267 94 A HA 0.770 5.091 4.320 0.002 0.000 0.315 94 A C -0.374 177.242 177.584 0.052 0.000 1.297 94 A CA -0.265 51.834 52.037 0.104 0.000 0.865 94 A CB 0.205 19.290 19.000 0.142 0.000 1.165 94 A HN 1.111 nan 8.150 nan 0.000 0.513 95 T N 1.522 116.084 114.554 0.014 0.000 3.237 95 T HA 0.611 4.962 4.350 0.002 0.000 0.319 95 T C -0.200 174.391 174.700 -0.182 0.000 1.037 95 T CA -0.017 62.002 62.100 -0.135 0.000 1.048 95 T CB 1.414 70.062 68.868 -0.366 0.000 1.081 95 T HN 1.166 nan 8.240 nan 0.000 0.455 96 A N 1.828 124.456 122.820 -0.321 0.000 2.281 96 A HA 0.913 5.234 4.320 0.002 0.000 0.329 96 A C 1.583 179.046 177.584 -0.202 0.000 1.122 96 A CA -0.197 51.526 52.037 -0.524 0.000 0.850 96 A CB 0.385 18.632 19.000 -1.255 0.000 1.207 96 A HN 1.051 nan 8.150 nan 0.000 0.495 97 A N 0.513 123.238 122.820 -0.157 0.000 1.940 97 A HA 0.059 4.380 4.320 0.002 0.000 0.219 97 A C 1.901 179.497 177.584 0.020 0.000 1.176 97 A CA 2.242 54.268 52.037 -0.018 0.000 0.631 97 A CB -0.980 17.996 19.000 -0.040 0.000 0.814 97 A HN 1.506 nan 8.150 nan 0.000 0.446 98 G N -1.334 107.435 108.800 -0.050 0.000 2.985 98 G HA2 0.264 4.225 3.960 0.002 0.000 0.209 98 G HA3 0.264 4.225 3.960 0.002 0.000 0.209 98 G C 0.514 175.431 174.900 0.029 0.000 1.165 98 G CA 0.562 45.655 45.100 -0.011 0.000 0.776 98 G HN 0.366 nan 8.290 nan 0.000 0.541 99 T N 1.620 116.212 114.554 0.064 0.000 2.916 99 T HA 0.299 4.650 4.350 0.002 0.000 0.303 99 T C 0.309 175.150 174.700 0.235 0.000 1.025 99 T CA 0.132 62.334 62.100 0.171 0.000 1.142 99 T CB 1.179 70.175 68.868 0.214 0.000 0.947 99 T HN -0.024 nan 8.240 nan 0.000 0.544 100 L N 3.577 124.883 121.223 0.139 0.000 2.312 100 L HA 0.415 4.756 4.340 0.002 0.000 0.281 100 L C 0.922 177.776 176.870 -0.026 0.000 1.070 100 L CA -0.818 54.034 54.840 0.021 0.000 0.805 100 L CB 0.852 42.916 42.059 0.008 0.000 1.174 100 L HN 0.537 nan 8.230 nan 0.000 0.434 101 K N 0.965 121.203 120.400 -0.270 0.000 2.273 101 K HA 0.221 4.542 4.320 0.002 0.000 0.240 101 K C 1.139 177.658 176.600 -0.136 0.000 1.056 101 K CA -0.543 55.546 56.287 -0.329 0.000 0.910 101 K CB 0.543 32.663 32.500 -0.635 0.000 1.196 101 K HN 0.500 nan 8.250 nan 0.000 0.509 102 S N 1.569 117.205 115.700 -0.107 0.000 2.368 102 S HA -0.153 4.318 4.470 0.002 0.000 0.225 102 S C 1.209 175.771 174.600 -0.063 0.000 1.030 102 S CA 1.910 60.079 58.200 -0.052 0.000 0.999 102 S CB -0.410 62.771 63.200 -0.032 0.000 0.844 102 S HN 0.715 nan 8.310 nan 0.000 0.459 103 D N 0.294 120.636 120.400 -0.097 0.000 2.363 103 D HA 0.183 4.824 4.640 0.002 0.000 0.226 103 D C 1.250 177.504 176.300 -0.075 0.000 1.020 103 D CA 0.786 54.738 54.000 -0.081 0.000 0.892 103 D CB -0.733 40.013 40.800 -0.090 0.000 0.900 103 D HN 0.430 nan 8.370 nan 0.000 0.531 104 G N -0.075 108.675 108.800 -0.083 0.000 2.176 104 G HA2 -0.272 3.689 3.960 0.002 0.000 0.253 104 G HA3 -0.272 3.689 3.960 0.002 0.000 0.253 104 G C 0.359 175.213 174.900 -0.077 0.000 0.979 104 G CA 0.390 45.452 45.100 -0.063 0.000 0.641 104 G HN 0.838 nan 8.290 nan 0.000 0.530 105 S N -0.296 115.333 115.700 -0.120 0.000 2.616 105 S HA 0.710 5.181 4.470 0.002 0.000 0.277 105 S C 0.191 174.693 174.600 -0.164 0.000 1.234 105 S CA -0.469 57.657 58.200 -0.123 0.000 1.028 105 S CB 1.928 65.049 63.200 -0.131 0.000 0.988 105 S HN 0.432 nan 8.310 nan 0.000 0.522 106 K N 0.726 121.067 120.400 -0.098 0.000 2.237 106 K HA 0.119 4.440 4.320 0.002 0.000 0.270 106 K C 0.155 176.714 176.600 -0.067 0.000 1.015 106 K CA -0.242 56.013 56.287 -0.053 0.000 0.949 106 K CB 0.438 32.943 32.500 0.008 0.000 0.976 106 K HN 0.782 nan 8.250 nan 0.000 0.472 107 W N 1.476 122.771 121.300 -0.008 0.000 2.363 107 W HA -0.099 4.562 4.660 0.002 0.000 0.296 107 W C 1.116 177.640 176.519 0.008 0.000 1.212 107 W CA 1.650 58.997 57.345 0.002 0.000 1.260 107 W CB -0.172 29.287 29.460 -0.003 0.000 1.131 107 W HN 0.952 nan 8.180 nan 0.000 0.530 108 G N -0.614 108.316 108.800 0.217 0.000 2.795 108 G HA2 -0.274 3.687 3.960 0.002 0.000 0.664 108 G HA3 -0.274 3.687 3.960 0.002 0.000 0.664 108 G C 0.397 175.371 174.900 0.123 0.000 1.381 108 G CA -0.262 44.918 45.100 0.134 0.000 0.853 108 G HN 0.031 nan 8.290 nan 0.000 0.545 109 T N 1.014 115.615 114.554 0.078 0.000 2.643 109 T HA 0.074 4.425 4.350 0.002 0.000 0.264 109 T C 2.971 177.732 174.700 0.102 0.000 1.045 109 T CA 3.167 65.296 62.100 0.048 0.000 1.155 109 T CB -0.659 68.193 68.868 -0.026 0.000 0.863 109 T HN 1.677 nan 8.240 nan 0.000 0.420 110 A N 1.439 124.340 122.820 0.136 0.000 1.908 110 A HA 0.046 4.367 4.320 0.002 0.000 0.218 110 A C 2.595 180.248 177.584 0.115 0.000 1.181 110 A CA 1.936 53.969 52.037 -0.007 0.000 0.627 110 A CB -1.386 17.648 19.000 0.057 0.000 0.818 110 A HN 0.535 nan 8.150 nan 0.000 0.445 111 G N -0.481 108.441 108.800 0.203 0.000 2.559 111 G HA2 -0.052 3.909 3.960 0.002 0.000 0.216 111 G HA3 -0.052 3.909 3.960 0.002 0.000 0.216 111 G C 1.657 176.650 174.900 0.156 0.000 1.126 111 G CA 1.407 46.695 45.100 0.314 0.000 0.778 111 G HN 0.878 nan 8.290 nan 0.000 0.543 112 S N -0.633 115.104 115.700 0.062 0.000 2.562 112 S HA 0.207 4.678 4.470 0.002 0.000 0.221 112 S C 1.218 175.756 174.600 -0.103 0.000 0.975 112 S CA 0.375 58.517 58.200 -0.095 0.000 0.918 112 S CB 0.007 63.179 63.200 -0.047 0.000 0.772 112 S HN 0.129 nan 8.310 nan 0.000 0.531 113 S N 1.276 116.971 115.700 -0.007 0.000 2.549 113 S HA 0.225 4.696 4.470 0.002 0.000 0.283 113 S C 1.187 175.781 174.600 -0.010 0.000 1.320 113 S CA -0.167 58.061 58.200 0.047 0.000 1.058 113 S CB 0.552 63.854 63.200 0.171 0.000 0.882 113 S HN 0.497 nan 8.310 nan 0.000 0.498 114 T N 5.109 119.669 114.554 0.010 0.000 2.737 114 T HA 0.112 4.463 4.350 0.002 0.000 0.265 114 T C 0.550 175.256 174.700 0.010 0.000 1.038 114 T CA 1.056 63.155 62.100 -0.002 0.000 1.144 114 T CB -0.103 68.781 68.868 0.027 0.000 0.866 114 T HN 0.580 nan 8.240 nan 0.000 0.434 115 I N 1.220 121.811 120.570 0.035 0.000 2.465 115 I HA 0.294 4.465 4.170 0.002 0.000 0.291 115 I C -0.739 175.385 176.117 0.012 0.000 1.014 115 I CA -0.535 60.772 61.300 0.012 0.000 1.093 115 I CB 2.318 40.332 38.000 0.024 0.000 1.267 115 I HN -0.055 nan 8.210 nan 0.000 0.431 116 T N 6.591 121.119 114.554 -0.044 0.000 2.786 116 T HA 0.494 4.845 4.350 0.002 0.000 0.283 116 T C -0.192 174.372 174.700 -0.227 0.000 0.992 116 T CA -0.384 61.661 62.100 -0.092 0.000 0.954 116 T CB 1.082 69.928 68.868 -0.038 0.000 0.934 116 T HN 0.166 nan 8.240 nan 0.000 0.440 117 I N 3.267 123.658 120.570 -0.299 0.000 2.307 117 I HA 0.312 4.483 4.170 0.002 0.000 0.289 117 I C 0.563 176.487 176.117 -0.322 0.000 1.021 117 I CA -0.332 60.751 61.300 -0.361 0.000 1.224 117 I CB 0.843 38.633 38.000 -0.350 0.000 1.376 117 I HN 0.560 nan 8.210 nan 0.000 0.470 118 S N 4.891 120.429 115.700 -0.269 0.000 2.592 118 S HA 0.669 5.140 4.470 0.002 0.000 0.243 118 S C 0.258 174.757 174.600 -0.168 0.000 1.160 118 S CA -0.397 57.668 58.200 -0.225 0.000 1.145 118 S CB 0.704 63.786 63.200 -0.196 0.000 0.909 118 S HN 0.776 nan 8.310 nan 0.000 0.487 119 A N 1.253 123.975 122.820 -0.163 0.000 2.593 119 A HA 0.776 5.097 4.320 0.002 0.000 0.290 119 A C -1.146 176.373 177.584 -0.109 0.000 1.126 119 A CA -0.908 51.057 52.037 -0.119 0.000 0.695 119 A CB 1.243 20.186 19.000 -0.096 0.000 1.290 119 A HN 0.287 nan 8.150 nan 0.000 0.414 120 K N 0.730 121.072 120.400 -0.097 0.000 2.098 120 K HA 0.472 4.793 4.320 0.002 0.000 0.258 120 K C -0.973 175.572 176.600 -0.092 0.000 0.973 120 K CA -0.475 55.740 56.287 -0.120 0.000 0.898 120 K CB 0.562 32.987 32.500 -0.125 0.000 1.057 120 K HN 0.623 nan 8.250 nan 0.000 0.447 121 D N 1.043 121.365 120.400 -0.130 0.000 2.772 121 D HA -0.235 4.406 4.640 0.002 0.000 0.233 121 D C -0.649 175.610 176.300 -0.069 0.000 1.143 121 D CA 0.898 54.863 54.000 -0.058 0.000 0.700 121 D CB -1.125 39.677 40.800 0.004 0.000 1.076 121 D HN 0.315 nan 8.370 nan 0.000 0.430 122 F N 1.703 121.518 119.950 -0.226 0.000 2.399 122 F HA 0.354 4.882 4.527 0.001 0.000 0.342 122 F C 0.625 176.274 175.800 -0.252 0.000 1.106 122 F CA -0.214 57.604 58.000 -0.304 0.000 1.196 122 F CB 0.982 39.833 39.000 -0.248 0.000 1.163 122 F HN -0.033 nan 8.300 nan 0.000 0.547 123 S N 4.370 119.355 115.700 -1.192 0.000 2.549 123 S HA 0.907 5.378 4.470 0.002 0.000 0.280 123 S C -1.216 172.644 174.600 -1.233 0.000 1.109 123 S CA -0.577 57.072 58.200 -0.919 0.000 0.905 123 S CB 1.463 64.530 63.200 -0.222 0.000 1.081 123 S HN 1.153 nan 8.310 nan 0.000 0.477 124 A N 1.700 124.052 122.820 -0.780 0.000 2.371 124 A HA 0.821 5.142 4.320 0.002 0.000 0.311 124 A C -0.770 176.693 177.584 -0.203 0.000 1.068 124 A CA -0.662 51.186 52.037 -0.314 0.000 0.744 124 A CB 1.802 20.889 19.000 0.146 0.000 1.239 124 A HN 0.885 nan 8.150 nan 0.000 0.435 125 Q N 1.134 120.855 119.800 -0.133 0.000 2.372 125 Q HA 0.541 4.882 4.340 0.002 0.000 0.273 125 Q C -0.743 175.238 176.000 -0.032 0.000 1.078 125 Q CA -0.337 55.401 55.803 -0.109 0.000 0.806 125 Q CB 1.690 30.340 28.738 -0.146 0.000 1.332 125 Q HN 1.089 nan 8.270 nan 0.000 0.435 126 S N 1.403 117.098 115.700 -0.008 0.000 3.608 126 S HA -0.198 4.273 4.470 0.002 0.000 0.382 126 S C -0.745 173.873 174.600 0.030 0.000 0.945 126 S CA 1.226 59.434 58.200 0.013 0.000 1.256 126 S CB -1.918 61.284 63.200 0.003 0.000 0.913 126 S HN 0.551 nan 8.310 nan 0.000 0.518 127 L N -3.538 117.719 121.223 0.056 0.000 2.671 127 L HA 0.953 5.294 4.340 0.002 0.000 0.259 127 L C -0.351 176.574 176.870 0.091 0.000 1.021 127 L CA -0.780 54.103 54.840 0.072 0.000 0.871 127 L CB 1.422 43.525 42.059 0.073 0.000 1.472 127 L HN -0.043 nan 8.230 nan 0.000 0.410 128 T N 1.704 116.312 114.554 0.089 0.000 2.823 128 T HA 0.798 5.149 4.350 0.002 0.000 0.279 128 T C -0.430 174.327 174.700 0.095 0.000 0.998 128 T CA -0.056 62.093 62.100 0.083 0.000 0.994 128 T CB 1.055 69.959 68.868 0.060 0.000 0.960 128 T HN 0.528 nan 8.240 nan 0.000 0.448 129 I N 3.469 124.093 120.570 0.091 0.000 2.418 129 I HA 0.488 4.658 4.170 0.002 0.000 0.287 129 I C 0.081 176.235 176.117 0.061 0.000 1.008 129 I CA -0.822 60.531 61.300 0.089 0.000 1.104 129 I CB 1.471 39.535 38.000 0.108 0.000 1.264 129 I HN 0.327 nan 8.210 nan 0.000 0.438 130 R N 3.864 124.399 120.500 0.057 0.000 2.670 130 R HA 0.425 4.766 4.340 0.002 0.000 0.289 130 R C -0.742 175.592 176.300 0.055 0.000 0.965 130 R CA -1.012 55.113 56.100 0.042 0.000 0.899 130 R CB 2.070 32.392 30.300 0.036 0.000 1.173 130 R HN 0.454 nan 8.270 nan 0.000 0.456 131 N N 1.618 120.356 118.700 0.063 0.000 2.437 131 N HA 0.068 4.809 4.740 0.002 0.000 0.259 131 N C -0.755 174.838 175.510 0.137 0.000 0.983 131 N CA -0.123 52.985 53.050 0.096 0.000 0.937 131 N CB 1.292 39.846 38.487 0.112 0.000 1.122 131 N HN 0.504 nan 8.380 nan 0.000 0.499 132 D N 2.224 122.706 120.400 0.137 0.000 2.325 132 D HA -0.004 4.637 4.640 0.002 0.000 0.225 132 D C 0.037 176.454 176.300 0.194 0.000 1.096 132 D CA -0.102 53.983 54.000 0.141 0.000 0.844 132 D CB -0.366 40.489 40.800 0.092 0.000 0.925 132 D HN 0.456 nan 8.370 nan 0.000 0.513 133 F N 2.270 122.286 119.950 0.110 0.000 2.593 133 F HA -0.047 4.481 4.527 0.001 0.000 0.393 133 F C 0.715 176.614 175.800 0.164 0.000 1.037 133 F CA -0.473 57.597 58.000 0.117 0.000 1.195 133 F CB 0.438 39.508 39.000 0.117 0.000 1.034 133 F HN -0.241 nan 8.300 nan 0.000 0.552 134 D N 7.174 127.236 120.400 -0.563 0.000 2.508 134 D HA -0.061 4.580 4.640 0.002 0.000 0.224 134 D C 1.093 176.862 176.300 -0.886 0.000 1.171 134 D CA -0.012 53.695 54.000 -0.488 0.000 1.006 134 D CB -0.499 40.130 40.800 -0.285 0.000 1.073 134 D HN 0.595 nan 8.370 nan 0.000 0.513 135 F N 4.288 123.616 119.950 -1.037 0.000 2.095 135 F HA -0.087 4.441 4.527 0.002 0.000 0.298 135 F C -1.076 174.342 175.800 -0.637 0.000 1.104 135 F CA 1.121 58.601 58.000 -0.867 0.000 1.232 135 F CB -0.818 37.775 39.000 -0.678 0.000 0.987 135 F HN 0.287 nan 8.300 nan 0.000 0.475 136 P HA -0.151 nan 4.420 nan 0.000 0.216 136 P C 1.536 178.598 177.300 -0.396 0.000 1.153 136 P CA 2.343 65.164 63.100 -0.465 0.000 0.848 136 P CB -0.362 31.190 31.700 -0.246 0.000 0.787 137 A N -0.340 122.270 122.820 -0.350 0.000 1.902 137 A HA -0.259 4.062 4.320 0.002 0.000 0.217 137 A C 2.286 179.698 177.584 -0.286 0.000 1.181 137 A CA 2.208 54.089 52.037 -0.260 0.000 0.623 137 A CB -1.869 17.005 19.000 -0.209 0.000 0.818 137 A HN 0.178 nan 8.150 nan 0.000 0.443 138 N N -0.556 117.903 118.700 -0.402 0.000 2.069 138 N HA -0.195 4.546 4.740 0.002 0.000 0.191 138 N C 1.871 177.196 175.510 -0.308 0.000 1.031 138 N CA 1.843 54.707 53.050 -0.311 0.000 0.852 138 N CB -0.175 38.134 38.487 -0.297 0.000 1.018 138 N HN 0.399 nan 8.380 nan 0.000 0.423 139 Q N -0.287 119.218 119.800 -0.490 0.000 2.167 139 Q HA 0.032 4.373 4.340 0.002 0.000 0.202 139 Q C 1.871 177.723 176.000 -0.247 0.000 0.970 139 Q CA 1.216 56.769 55.803 -0.417 0.000 0.855 139 Q CB -0.440 27.941 28.738 -0.596 0.000 0.911 139 Q HN 0.543 nan 8.270 nan 0.000 0.438 140 A N 0.949 123.634 122.820 -0.225 0.000 2.168 140 A HA -0.055 4.266 4.320 0.002 0.000 0.215 140 A C 0.837 178.356 177.584 -0.108 0.000 1.152 140 A CA 0.248 52.199 52.037 -0.144 0.000 0.716 140 A CB -0.091 18.833 19.000 -0.128 0.000 0.794 140 A HN 0.126 nan 8.150 nan 0.000 0.465 141 K N 1.269 121.601 120.400 -0.114 0.000 2.414 141 K HA 0.243 4.564 4.320 0.002 0.000 0.272 141 K C 0.027 176.591 176.600 -0.061 0.000 0.993 141 K CA -0.179 56.062 56.287 -0.076 0.000 0.964 141 K CB 0.435 32.895 32.500 -0.067 0.000 0.925 141 K HN 0.235 nan 8.250 nan 0.000 0.487 142 S N 2.153 117.827 115.700 -0.043 0.000 2.568 142 S HA -0.044 4.427 4.470 0.002 0.000 0.282 142 S C 0.610 175.193 174.600 -0.029 0.000 1.338 142 S CA -0.522 57.658 58.200 -0.033 0.000 1.045 142 S CB 0.530 63.715 63.200 -0.024 0.000 0.873 142 S HN 0.525 nan 8.310 nan 0.000 0.516 143 D N 1.858 122.243 120.400 -0.025 0.000 2.221 143 D HA -0.092 4.548 4.640 0.002 0.000 0.204 143 D C 1.952 178.245 176.300 -0.012 0.000 0.982 143 D CA 1.472 55.460 54.000 -0.019 0.000 0.857 143 D CB -0.291 40.500 40.800 -0.016 0.000 0.934 143 D HN 0.607 nan 8.370 nan 0.000 0.475 144 S N -0.439 115.254 115.700 -0.011 0.000 2.558 144 S HA -0.070 4.401 4.470 0.002 0.000 0.217 144 S C 0.697 175.294 174.600 -0.005 0.000 0.975 144 S CA -0.333 57.863 58.200 -0.007 0.000 0.912 144 S CB 0.158 63.354 63.200 -0.006 0.000 0.776 144 S HN -0.046 nan 8.310 nan 0.000 0.526 145 D N 3.141 123.536 120.400 -0.008 0.000 2.363 145 D HA 0.106 4.747 4.640 0.002 0.000 0.263 145 D C 1.298 177.598 176.300 0.001 0.000 1.258 145 D CA 0.432 54.429 54.000 -0.005 0.000 0.907 145 D CB 1.249 42.042 40.800 -0.012 0.000 1.107 145 D HN 0.360 nan 8.370 nan 0.000 0.495 146 S N 1.737 117.440 115.700 0.005 0.000 2.474 146 S HA -0.176 4.295 4.470 0.002 0.000 0.235 146 S C 1.692 176.303 174.600 0.018 0.000 0.997 146 S CA 0.965 59.172 58.200 0.011 0.000 0.949 146 S CB -0.224 62.982 63.200 0.010 0.000 0.766 146 S HN 0.405 nan 8.310 nan 0.000 0.517 147 S N 0.319 116.031 115.700 0.020 0.000 2.558 147 S HA 0.194 4.665 4.470 0.002 0.000 0.217 147 S C 0.535 175.161 174.600 0.043 0.000 0.975 147 S CA -0.392 57.828 58.200 0.034 0.000 0.912 147 S CB -0.463 62.756 63.200 0.032 0.000 0.776 147 S HN 0.529 nan 8.310 nan 0.000 0.526 148 K N 1.724 122.139 120.400 0.025 0.000 2.378 148 K HA 0.270 4.591 4.320 0.002 0.000 0.288 148 K C -0.767 175.860 176.600 0.044 0.000 1.057 148 K CA -0.257 56.044 56.287 0.024 0.000 0.971 148 K CB 0.167 32.663 32.500 -0.006 0.000 0.975 148 K HN 0.358 nan 8.250 nan 0.000 0.475 149 I N 5.337 125.959 120.570 0.086 0.000 2.395 149 I HA 0.030 4.201 4.170 0.002 0.000 0.289 149 I C 1.117 177.275 176.117 0.069 0.000 1.023 149 I CA -0.116 61.234 61.300 0.083 0.000 1.350 149 I CB 1.414 39.477 38.000 0.105 0.000 1.409 149 I HN 0.693 nan 8.210 nan 0.000 0.507 150 K N 2.681 123.105 120.400 0.041 0.000 2.166 150 K HA 0.023 4.344 4.320 0.002 0.000 0.201 150 K C -0.175 176.450 176.600 0.041 0.000 1.052 150 K CA 0.585 56.896 56.287 0.039 0.000 0.969 150 K CB 0.230 32.745 32.500 0.025 0.000 0.761 150 K HN 0.540 nan 8.250 nan 0.000 0.459 151 D N 1.659 122.066 120.400 0.011 0.000 2.483 151 D HA 0.002 4.643 4.640 0.002 0.000 0.220 151 D C 0.434 176.701 176.300 -0.055 0.000 1.173 151 D CA 0.324 54.315 54.000 -0.016 0.000 0.964 151 D CB 1.096 41.882 40.800 -0.023 0.000 1.046 151 D HN 0.219 nan 8.370 nan 0.000 0.517 152 T N -1.782 112.783 114.554 0.019 0.000 3.107 152 T HA -0.074 4.277 4.350 0.002 0.000 0.249 152 T C 0.901 175.615 174.700 0.023 0.000 1.096 152 T CA -0.529 61.634 62.100 0.104 0.000 1.012 152 T CB 0.042 69.201 68.868 0.485 0.000 0.977 152 T HN 0.203 nan 8.240 nan 0.000 0.527 153 Q N 1.767 121.519 119.800 -0.081 0.000 2.330 153 Q HA 0.453 4.794 4.340 0.002 0.000 0.279 153 Q C -0.582 175.353 176.000 -0.108 0.000 1.024 153 Q CA -0.082 55.648 55.803 -0.121 0.000 0.900 153 Q CB 0.405 29.013 28.738 -0.217 0.000 1.221 153 Q HN 0.373 nan 8.270 nan 0.000 0.396 154 A N 3.270 126.078 122.820 -0.019 0.000 2.768 154 A HA 0.441 4.762 4.320 0.002 0.000 0.299 154 A C -0.703 176.928 177.584 0.078 0.000 1.171 154 A CA -0.763 51.282 52.037 0.015 0.000 0.759 154 A CB 0.861 19.933 19.000 0.120 0.000 1.267 154 A HN 0.461 nan 8.150 nan 0.000 0.421 155 V N 2.122 122.081 119.914 0.075 0.000 2.555 155 V HA 0.366 4.487 4.120 0.002 0.000 0.286 155 V C 1.485 177.644 176.094 0.108 0.000 1.044 155 V CA 0.752 63.133 62.300 0.136 0.000 1.026 155 V CB 1.001 32.934 31.823 0.184 0.000 0.981 155 V HN 1.026 nan 8.190 nan 0.000 0.480 156 A N 4.904 127.792 122.820 0.114 0.000 1.861 156 A HA 0.311 4.632 4.320 0.002 0.000 0.212 156 A C 0.538 178.179 177.584 0.094 0.000 1.199 156 A CA 0.884 52.973 52.037 0.086 0.000 0.613 156 A CB 0.021 19.061 19.000 0.066 0.000 0.846 156 A HN 0.630 nan 8.150 nan 0.000 0.446 157 L N -1.572 119.719 121.223 0.113 0.000 2.410 157 L HA 0.632 4.973 4.340 0.002 0.000 0.270 157 L C -1.728 175.258 176.870 0.193 0.000 0.983 157 L CA -0.809 54.096 54.840 0.109 0.000 0.822 157 L CB 2.075 44.151 42.059 0.029 0.000 1.285 157 L HN 0.273 nan 8.230 nan 0.000 0.409 158 Y N 5.228 125.531 120.300 0.005 0.000 2.326 158 Y HA 0.664 5.215 4.550 0.001 0.000 0.329 158 Y C -1.462 174.386 175.900 -0.087 0.000 0.973 158 Y CA -1.463 56.611 58.100 -0.044 0.000 1.162 158 Y CB 1.635 40.063 38.460 -0.054 0.000 1.147 158 Y HN 0.348 nan 8.280 nan 0.000 0.456 159 V N 6.958 126.848 119.914 -0.039 0.000 2.350 159 V HA 0.340 4.461 4.120 0.002 0.000 0.276 159 V C 0.524 176.345 176.094 -0.455 0.000 1.028 159 V CA -0.268 61.916 62.300 -0.195 0.000 0.860 159 V CB 1.036 32.885 31.823 0.043 0.000 0.990 159 V HN 0.901 nan 8.190 nan 0.000 0.453 160 T N 2.184 116.338 114.554 -0.666 0.000 2.810 160 T HA 0.296 4.647 4.350 0.002 0.000 0.277 160 T C 1.107 175.627 174.700 -0.301 0.000 0.973 160 T CA -0.602 61.075 62.100 -0.705 0.000 0.949 160 T CB 0.791 69.239 68.868 -0.701 0.000 1.075 160 T HN 0.538 nan 8.240 nan 0.000 0.537 161 K N 0.268 120.547 120.400 -0.200 0.000 2.281 161 K HA -0.053 4.268 4.320 0.002 0.000 0.203 161 K C 2.335 178.867 176.600 -0.114 0.000 1.046 161 K CA 1.134 57.356 56.287 -0.109 0.000 0.938 161 K CB -0.329 32.131 32.500 -0.066 0.000 0.737 161 K HN 0.479 nan 8.250 nan 0.000 0.458 162 S N 0.462 116.074 115.700 -0.147 0.000 2.501 162 S HA 0.027 4.498 4.470 0.002 0.000 0.220 162 S C 1.035 175.550 174.600 -0.141 0.000 0.997 162 S CA 0.118 58.240 58.200 -0.131 0.000 0.919 162 S CB 0.269 63.391 63.200 -0.131 0.000 0.778 162 S HN 0.412 nan 8.310 nan 0.000 0.523 163 G N 1.480 110.180 108.800 -0.166 0.000 2.378 163 G HA2 0.436 4.397 3.960 0.002 0.000 0.255 163 G HA3 0.436 4.397 3.960 0.002 0.000 0.255 163 G C -0.994 173.821 174.900 -0.142 0.000 1.270 163 G CA -0.037 44.970 45.100 -0.155 0.000 0.876 163 G HN 0.160 nan 8.290 nan 0.000 0.521 164 D N 0.229 120.521 120.400 -0.180 0.000 2.736 164 D HA 0.385 5.026 4.640 0.002 0.000 0.223 164 D C 0.283 176.323 176.300 -0.434 0.000 1.231 164 D CA -0.658 53.189 54.000 -0.255 0.000 0.818 164 D CB 1.140 41.806 40.800 -0.224 0.000 1.587 164 D HN 0.474 nan 8.370 nan 0.000 0.463 165 R N 0.508 120.542 120.500 -0.777 0.000 3.261 165 R HA -0.069 4.272 4.340 0.002 0.000 0.257 165 R C -1.014 174.838 176.300 -0.747 0.000 1.014 165 R CA 0.829 55.958 56.100 -1.618 0.000 0.681 165 R CB -2.055 27.303 30.300 -1.569 0.000 1.155 165 R HN 0.350 nan 8.270 nan 0.000 0.424 166 A N 1.424 124.048 122.820 -0.326 0.000 2.260 166 A HA 0.538 4.859 4.320 0.002 0.000 0.314 166 A C -0.978 176.677 177.584 0.118 0.000 1.257 166 A CA -0.435 51.591 52.037 -0.019 0.000 0.871 166 A CB 0.674 19.750 19.000 0.126 0.000 1.166 166 A HN 0.326 nan 8.150 nan 0.000 0.522 167 Y N 2.739 122.881 120.300 -0.263 0.000 2.341 167 Y HA 0.673 5.224 4.550 0.001 0.000 0.338 167 Y C -1.847 173.644 175.900 -0.682 0.000 0.965 167 Y CA -2.113 55.876 58.100 -0.186 0.000 1.108 167 Y CB 1.097 39.626 38.460 0.115 0.000 1.180 167 Y HN 0.521 nan 8.280 nan 0.000 0.458 168 F N 5.643 125.519 119.950 -0.123 0.000 2.445 168 F HA 0.459 4.987 4.527 0.001 0.000 0.348 168 F C -0.221 175.415 175.800 -0.272 0.000 1.125 168 F CA -0.813 57.044 58.000 -0.237 0.000 0.983 168 F CB 1.668 40.562 39.000 -0.177 0.000 1.198 168 F HN 0.307 nan 8.300 nan 0.000 0.436 169 K N 2.366 122.609 120.400 -0.261 0.000 2.376 169 K HA 0.342 4.663 4.320 0.002 0.000 0.257 169 K C -0.556 176.007 176.600 -0.062 0.000 0.939 169 K CA -0.468 55.693 56.287 -0.210 0.000 0.809 169 K CB 1.115 33.365 32.500 -0.416 0.000 1.121 169 K HN 0.594 nan 8.250 nan 0.000 0.425 170 D N 1.930 122.336 120.400 0.011 0.000 2.699 170 D HA -0.146 4.495 4.640 0.002 0.000 0.239 170 D C -1.549 174.788 176.300 0.062 0.000 1.136 170 D CA 0.670 54.691 54.000 0.035 0.000 0.668 170 D CB -0.653 40.154 40.800 0.012 0.000 1.060 170 D HN 0.142 nan 8.370 nan 0.000 0.429 171 V N 0.560 120.542 119.914 0.113 0.000 2.581 171 V HA 0.654 4.775 4.120 0.002 0.000 0.303 171 V C 0.381 176.554 176.094 0.132 0.000 1.041 171 V CA -0.352 62.038 62.300 0.150 0.000 0.907 171 V CB 1.976 33.955 31.823 0.260 0.000 0.994 171 V HN 0.271 nan 8.190 nan 0.000 0.442 172 S N 4.945 120.706 115.700 0.101 0.000 2.449 172 S HA 0.742 5.213 4.470 0.002 0.000 0.310 172 S C -1.000 173.636 174.600 0.060 0.000 1.096 172 S CA -0.582 57.658 58.200 0.066 0.000 1.095 172 S CB 0.494 63.716 63.200 0.036 0.000 1.007 172 S HN 0.542 nan 8.310 nan 0.000 0.474 173 L N 4.916 126.161 121.223 0.038 0.000 2.333 173 L HA 0.667 5.008 4.340 0.002 0.000 0.280 173 L C -0.964 175.886 176.870 -0.032 0.000 1.004 173 L CA -0.959 53.893 54.840 0.021 0.000 0.820 173 L CB 1.870 43.944 42.059 0.026 0.000 1.247 173 L HN 0.355 nan 8.230 nan 0.000 0.416 174 V N 2.241 122.131 119.914 -0.040 0.000 2.448 174 V HA 0.945 5.066 4.120 0.002 0.000 0.295 174 V C 0.341 176.370 176.094 -0.109 0.000 1.025 174 V CA -0.229 62.005 62.300 -0.109 0.000 0.859 174 V CB 1.488 33.257 31.823 -0.090 0.000 0.988 174 V HN 0.985 nan 8.190 nan 0.000 0.431 175 G N 2.614 111.280 108.800 -0.224 0.000 2.490 175 G HA2 0.479 4.440 3.960 0.002 0.000 0.308 175 G HA3 0.479 4.440 3.960 0.002 0.000 0.308 175 G C -1.337 173.314 174.900 -0.415 0.000 1.286 175 G CA -0.215 44.778 45.100 -0.179 0.000 0.825 175 G HN 0.377 nan 8.290 nan 0.000 0.479 176 Y N -0.311 119.946 120.300 -0.072 0.000 3.026 176 Y HA 0.453 5.004 4.550 0.002 0.000 0.160 176 Y C 1.429 177.208 175.900 -0.202 0.000 0.896 176 Y CA 0.174 58.156 58.100 -0.197 0.000 1.769 176 Y CB -0.091 38.200 38.460 -0.281 0.000 1.264 176 Y HN 0.463 nan 8.280 nan 0.000 0.400 177 Q N 0.979 120.736 119.800 -0.071 0.000 2.304 177 Q HA 0.413 4.754 4.340 0.002 0.000 0.260 177 Q C -0.015 175.953 176.000 -0.053 0.000 0.965 177 Q CA 0.490 56.226 55.803 -0.111 0.000 0.898 177 Q CB 0.729 29.354 28.738 -0.188 0.000 1.196 177 Q HN 0.613 nan 8.270 nan 0.000 0.402 178 A N 3.179 125.953 122.820 -0.076 0.000 2.914 178 A HA -0.200 4.121 4.320 0.002 0.000 0.280 178 A C 0.950 178.678 177.584 0.240 0.000 1.447 178 A CA 0.987 52.964 52.037 -0.100 0.000 0.759 178 A CB -2.353 16.370 19.000 -0.461 0.000 1.034 178 A HN 0.939 nan 8.150 nan 0.000 0.529 179 T N -1.257 113.438 114.554 0.234 0.000 2.665 179 T HA 0.007 4.358 4.350 0.002 0.000 0.268 179 T C 0.832 175.661 174.700 0.214 0.000 1.035 179 T CA 1.873 64.086 62.100 0.188 0.000 1.151 179 T CB -0.098 68.848 68.868 0.129 0.000 0.862 179 T HN 1.245 nan 8.240 nan 0.000 0.438 180 L N 0.862 122.235 121.223 0.250 0.000 2.343 180 L HA 0.475 4.816 4.340 0.002 0.000 0.278 180 L C -1.668 175.201 176.870 -0.001 0.000 0.996 180 L CA -1.253 53.666 54.840 0.131 0.000 0.831 180 L CB 1.240 43.321 42.059 0.037 0.000 1.232 180 L HN 0.078 nan 8.230 nan 0.000 0.413 181 Y N 6.128 126.270 120.300 -0.263 0.000 2.417 181 Y HA 0.555 5.105 4.550 0.001 0.000 0.336 181 Y C -0.708 175.094 175.900 -0.163 0.000 0.961 181 Y CA -1.587 56.069 58.100 -0.739 0.000 1.215 181 Y CB 1.180 39.276 38.460 -0.606 0.000 1.120 181 Y HN 0.404 nan 8.280 nan 0.000 0.499 182 V N 3.078 123.079 119.914 0.145 0.000 2.311 182 V HA 0.683 4.804 4.120 0.002 0.000 0.275 182 V C 0.034 176.251 176.094 0.205 0.000 1.022 182 V CA -0.445 61.975 62.300 0.201 0.000 0.830 182 V CB 0.666 32.642 31.823 0.254 0.000 1.012 182 V HN 0.651 nan 8.190 nan 0.000 0.452 183 S N 3.653 119.423 115.700 0.118 0.000 2.798 183 S HA 0.966 5.437 4.470 0.002 0.000 0.312 183 S C 0.780 175.396 174.600 0.027 0.000 1.122 183 S CA 0.708 58.962 58.200 0.090 0.000 0.949 183 S CB 1.395 64.617 63.200 0.036 0.000 1.235 183 S HN 2.450 nan 8.310 nan 0.000 0.552 184 G N 0.737 109.543 108.800 0.009 0.000 2.556 184 G HA2 -0.149 3.812 3.960 0.002 0.000 0.283 184 G HA3 -0.149 3.812 3.960 0.002 0.000 0.283 184 G C 0.644 175.546 174.900 0.002 0.000 1.177 184 G CA 0.381 45.468 45.100 -0.023 0.000 0.978 184 G HN 1.405 nan 8.290 nan 0.000 0.554 185 G N -0.021 108.764 108.800 -0.025 0.000 3.086 185 G HA2 0.544 4.505 3.960 0.002 0.000 0.159 185 G HA3 0.544 4.505 3.960 0.002 0.000 0.159 185 G C 0.126 175.036 174.900 0.017 0.000 1.654 185 G CA 0.246 45.333 45.100 -0.022 0.000 1.078 185 G HN 0.864 nan 8.290 nan 0.000 0.558 186 R N -0.135 120.347 120.500 -0.031 0.000 2.346 186 R HA 0.555 4.896 4.340 0.002 0.000 0.311 186 R C -0.460 175.877 176.300 0.061 0.000 0.983 186 R CA -0.210 55.926 56.100 0.060 0.000 0.880 186 R CB 1.748 32.117 30.300 0.114 0.000 1.100 186 R HN 0.577 nan 8.270 nan 0.000 0.453 187 S N 1.662 117.507 115.700 0.242 0.000 2.542 187 S HA 0.694 5.165 4.470 0.002 0.000 0.293 187 S C -1.202 173.624 174.600 0.376 0.000 1.089 187 S CA -0.871 57.505 58.200 0.292 0.000 0.961 187 S CB 1.513 64.879 63.200 0.277 0.000 1.062 187 S HN 0.465 nan 8.310 nan 0.000 0.483 188 F N 1.940 121.955 119.950 0.108 0.000 2.539 188 F HA 0.751 5.279 4.527 0.001 0.000 0.318 188 F C -2.247 173.503 175.800 -0.083 0.000 1.135 188 F CA -1.801 56.204 58.000 0.007 0.000 0.915 188 F CB 1.138 40.057 39.000 -0.135 0.000 1.176 188 F HN 0.626 nan 8.300 nan 0.000 0.440 189 F N 3.837 123.516 119.950 -0.450 0.000 2.467 189 F HA 0.578 5.105 4.527 0.001 0.000 0.336 189 F C 0.033 175.507 175.800 -0.542 0.000 1.123 189 F CA -0.765 57.056 58.000 -0.298 0.000 0.964 189 F CB 2.054 40.974 39.000 -0.133 0.000 1.136 189 F HN 0.421 nan 8.300 nan 0.000 0.447 190 S N 2.226 117.788 115.700 -0.231 0.000 2.571 190 S HA 0.469 4.940 4.470 0.002 0.000 0.284 190 S C -0.971 173.639 174.600 0.017 0.000 1.128 190 S CA -0.683 57.402 58.200 -0.192 0.000 0.970 190 S CB 0.645 63.708 63.200 -0.230 0.000 1.039 190 S HN 0.694 nan 8.310 nan 0.000 0.485 191 D N 1.359 121.796 120.400 0.062 0.000 2.723 191 D HA -0.136 4.505 4.640 0.002 0.000 0.236 191 D C 0.241 176.592 176.300 0.085 0.000 1.138 191 D CA 1.257 55.301 54.000 0.073 0.000 0.676 191 D CB -2.368 38.467 40.800 0.058 0.000 1.069 191 D HN 0.738 nan 8.370 nan 0.000 0.430 192 c N -1.098 117.573 118.600 0.118 0.000 2.401 192 c HA 0.826 5.397 4.570 0.002 0.000 0.356 192 c C 0.400 174.552 174.090 0.104 0.000 1.192 192 c CA -1.072 55.342 56.329 0.142 0.000 2.028 192 c CB 2.372 45.029 42.510 0.244 0.000 2.344 192 c HN 0.392 nan 8.230 nan 0.000 0.525 193 R N 1.632 122.182 120.500 0.083 0.000 2.534 193 R HA 0.810 5.151 4.340 0.002 0.000 0.301 193 R C -1.604 174.713 176.300 0.028 0.000 0.961 193 R CA -0.601 55.522 56.100 0.039 0.000 0.871 193 R CB 1.066 31.372 30.300 0.010 0.000 1.170 193 R HN 0.923 nan 8.270 nan 0.000 0.446 194 I N 3.260 123.836 120.570 0.009 0.000 2.512 194 I HA 0.233 4.404 4.170 0.002 0.000 0.287 194 I C -0.462 175.592 176.117 -0.105 0.000 1.069 194 I CA -0.668 60.633 61.300 0.002 0.000 1.056 194 I CB 2.228 40.267 38.000 0.066 0.000 1.229 194 I HN 0.668 nan 8.210 nan 0.000 0.429 195 S N 3.973 119.505 115.700 -0.280 0.000 2.568 195 S HA 1.025 5.495 4.470 0.002 0.000 0.302 195 S C -0.317 173.726 174.600 -0.929 0.000 1.082 195 S CA -0.481 57.361 58.200 -0.596 0.000 1.009 195 S CB 2.615 65.563 63.200 -0.420 0.000 1.069 195 S HN 1.061 nan 8.310 nan 0.000 0.500 196 G N 0.218 108.222 108.800 -1.326 0.000 2.317 196 G HA2 0.473 4.434 3.960 0.002 0.000 0.293 196 G HA3 0.473 4.434 3.960 0.002 0.000 0.293 196 G C -0.148 174.386 174.900 -0.611 0.000 1.287 196 G CA 0.140 44.638 45.100 -1.003 0.000 0.850 196 G HN 1.306 nan 8.290 nan 0.000 0.515 197 T N -3.512 111.014 114.554 -0.047 0.000 3.463 197 T HA 0.460 4.811 4.350 0.002 0.000 0.203 197 T C 0.331 175.226 174.700 0.325 0.000 0.955 197 T CA 0.664 62.892 62.100 0.213 0.000 1.230 197 T CB -0.057 68.805 68.868 -0.010 0.000 1.392 197 T HN 0.952 nan 8.240 nan 0.000 0.361 198 V N 3.476 123.455 119.914 0.109 0.000 2.364 198 V HA 0.352 4.473 4.120 0.002 0.000 0.272 198 V C -0.688 175.471 176.094 0.109 0.000 1.036 198 V CA -0.277 62.099 62.300 0.127 0.000 0.880 198 V CB 0.451 32.291 31.823 0.028 0.000 0.991 198 V HN 0.747 nan 8.190 nan 0.000 0.460 199 D N 3.660 124.152 120.400 0.154 0.000 2.689 199 D HA -0.258 4.383 4.640 0.002 0.000 0.237 199 D C 0.548 176.846 176.300 -0.003 0.000 1.148 199 D CA 1.242 55.219 54.000 -0.037 0.000 0.656 199 D CB -0.957 39.659 40.800 -0.307 0.000 1.050 199 D HN 0.743 nan 8.370 nan 0.000 0.426 200 F N -1.275 118.695 119.950 0.034 0.000 2.780 200 F HA 0.274 4.802 4.527 0.001 0.000 0.299 200 F C 0.607 176.464 175.800 0.095 0.000 1.146 200 F CA -0.317 57.710 58.000 0.044 0.000 1.428 200 F CB 0.172 39.169 39.000 -0.005 0.000 1.115 200 F HN 0.010 nan 8.300 nan 0.000 0.583 201 I N 2.429 122.925 120.570 -0.122 0.000 2.439 201 I HA 0.372 4.543 4.170 0.002 0.000 0.283 201 I C -1.106 175.090 176.117 0.131 0.000 1.023 201 I CA -0.946 60.332 61.300 -0.036 0.000 1.100 201 I CB 1.473 39.291 38.000 -0.303 0.000 1.238 201 I HN 0.091 nan 8.210 nan 0.000 0.445 202 F N 4.074 124.017 119.950 -0.012 0.000 2.662 202 F HA 0.998 5.525 4.527 0.001 0.000 0.312 202 F C -0.049 175.883 175.800 0.221 0.000 1.113 202 F CA -0.830 57.180 58.000 0.016 0.000 0.951 202 F CB 1.532 40.382 39.000 -0.251 0.000 1.344 202 F HN 0.686 nan 8.300 nan 0.000 0.462 203 G N 1.446 110.497 108.800 0.419 0.000 2.353 203 G HA2 0.141 4.102 3.960 0.002 0.000 0.615 203 G HA3 0.141 4.102 3.960 0.002 0.000 0.615 203 G C -1.070 174.038 174.900 0.347 0.000 1.280 203 G CA -0.158 45.232 45.100 0.484 0.000 1.000 203 G HN 1.314 nan 8.290 nan 0.000 0.516 204 D N -0.155 120.407 120.400 0.272 0.000 2.431 204 D HA 0.308 4.949 4.640 0.002 0.000 0.213 204 D C 1.143 177.530 176.300 0.145 0.000 1.130 204 D CA 0.740 54.836 54.000 0.159 0.000 0.834 204 D CB 0.222 41.070 40.800 0.080 0.000 0.985 204 D HN 0.905 nan 8.370 nan 0.000 0.504 205 G N 0.167 109.070 108.800 0.173 0.000 2.634 205 G HA2 0.323 4.284 3.960 0.002 0.000 0.255 205 G HA3 0.323 4.284 3.960 0.002 0.000 0.255 205 G C -0.231 174.781 174.900 0.187 0.000 1.205 205 G CA -0.272 44.922 45.100 0.156 0.000 0.884 205 G HN 0.044 nan 8.290 nan 0.000 0.549 206 T N 0.812 115.474 114.554 0.180 0.000 2.747 206 T HA 0.539 4.890 4.350 0.002 0.000 0.301 206 T C 0.183 175.019 174.700 0.227 0.000 0.952 206 T CA 0.123 62.354 62.100 0.218 0.000 0.983 206 T CB 0.867 69.860 68.868 0.207 0.000 0.930 206 T HN 0.807 nan 8.240 nan 0.000 0.494 207 A N 4.046 127.017 122.820 0.252 0.000 2.332 207 A HA 0.715 5.036 4.320 0.002 0.000 0.300 207 A C -0.842 176.818 177.584 0.126 0.000 1.153 207 A CA -0.734 51.425 52.037 0.203 0.000 0.764 207 A CB 0.767 19.923 19.000 0.260 0.000 1.174 207 A HN 0.691 nan 8.150 nan 0.000 0.467 208 L N 2.837 124.116 121.223 0.092 0.000 2.307 208 L HA 0.850 5.191 4.340 0.002 0.000 0.284 208 L C -1.615 175.284 176.870 0.048 0.000 1.023 208 L CA -0.409 54.551 54.840 0.200 0.000 0.810 208 L CB 0.594 42.839 42.059 0.309 0.000 1.231 208 L HN 0.510 nan 8.230 nan 0.000 0.423 209 F N 4.541 124.670 119.950 0.299 0.000 2.493 209 F HA 0.496 5.024 4.527 0.001 0.000 0.329 209 F C 0.213 176.122 175.800 0.182 0.000 1.126 209 F CA -0.550 57.574 58.000 0.206 0.000 0.937 209 F CB 1.449 40.504 39.000 0.092 0.000 1.146 209 F HN 0.523 nan 8.300 nan 0.000 0.442 210 N N 2.452 121.310 118.700 0.264 0.000 2.295 210 N HA 0.191 4.932 4.740 0.002 0.000 0.293 210 N C -0.556 175.059 175.510 0.175 0.000 1.040 210 N CA -0.358 52.839 53.050 0.245 0.000 0.840 210 N CB 1.261 39.943 38.487 0.326 0.000 1.468 210 N HN 0.744 nan 8.380 nan 0.000 0.478 211 N N 1.731 120.535 118.700 0.173 0.000 2.725 211 N HA -0.175 4.566 4.740 0.002 0.000 0.251 211 N C -1.587 173.999 175.510 0.125 0.000 1.031 211 N CA 0.506 53.638 53.050 0.138 0.000 0.720 211 N CB -1.614 36.946 38.487 0.121 0.000 0.930 211 N HN 0.437 nan 8.380 nan 0.000 0.543 212 c N 0.205 118.891 118.600 0.143 0.000 2.397 212 c HA 0.500 5.071 4.570 0.002 0.000 0.343 212 c C 0.048 174.189 174.090 0.085 0.000 1.188 212 c CA -0.870 55.537 56.329 0.129 0.000 1.992 212 c CB 1.346 43.967 42.510 0.185 0.000 2.358 212 c HN 0.403 nan 8.230 nan 0.000 0.518 213 D N 2.279 122.715 120.400 0.060 0.000 2.317 213 D HA 0.428 5.069 4.640 0.002 0.000 0.234 213 D C -0.566 175.747 176.300 0.022 0.000 1.112 213 D CA 0.143 54.159 54.000 0.027 0.000 0.840 213 D CB 0.793 41.596 40.800 0.005 0.000 1.078 213 D HN 0.340 nan 8.370 nan 0.000 0.486 214 L N 2.529 123.770 121.223 0.029 0.000 2.262 214 L HA 0.393 4.734 4.340 0.002 0.000 0.288 214 L C -0.396 176.503 176.870 0.048 0.000 1.035 214 L CA -0.917 53.976 54.840 0.088 0.000 0.820 214 L CB 1.156 43.272 42.059 0.095 0.000 1.204 214 L HN -0.014 nan 8.230 nan 0.000 0.424 215 V N 2.234 122.109 119.914 -0.065 0.000 2.328 215 V HA 0.222 4.343 4.120 0.002 0.000 0.278 215 V C 0.413 176.262 176.094 -0.408 0.000 1.021 215 V CA -0.348 61.819 62.300 -0.222 0.000 0.838 215 V CB 1.370 33.055 31.823 -0.231 0.000 0.999 215 V HN 0.735 nan 8.190 nan 0.000 0.447 216 S N 5.962 121.403 115.700 -0.431 0.000 2.474 216 S HA 0.451 4.922 4.470 0.002 0.000 0.276 216 S C 0.254 174.551 174.600 -0.504 0.000 1.227 216 S CA -0.554 57.218 58.200 -0.713 0.000 1.050 216 S CB 0.399 62.812 63.200 -1.310 0.000 0.939 216 S HN 0.638 nan 8.310 nan 0.000 0.490 217 R N 1.408 121.748 120.500 -0.266 0.000 2.536 217 R HA 0.281 4.622 4.340 0.002 0.000 0.279 217 R C -0.586 175.817 176.300 0.172 0.000 1.001 217 R CA -0.754 55.316 56.100 -0.050 0.000 1.027 217 R CB 0.730 30.985 30.300 -0.074 0.000 1.096 217 R HN 0.625 nan 8.270 nan 0.000 0.502 218 Y N 2.035 122.375 120.300 0.067 0.000 2.526 218 Y HA 0.017 4.568 4.550 0.001 0.000 0.330 218 Y C -0.241 175.748 175.900 0.149 0.000 1.156 218 Y CA 0.092 58.253 58.100 0.101 0.000 1.419 218 Y CB 0.615 39.107 38.460 0.053 0.000 1.250 218 Y HN 0.236 nan 8.280 nan 0.000 0.540 219 R N 5.860 126.017 120.500 -0.573 0.000 2.247 219 R HA 0.370 4.711 4.340 0.002 0.000 0.329 219 R C 0.528 176.346 176.300 -0.805 0.000 1.014 219 R CA 0.211 56.043 56.100 -0.447 0.000 0.907 219 R CB 1.121 31.307 30.300 -0.190 0.000 1.146 219 R HN 0.922 nan 8.270 nan 0.000 0.499 220 A N 2.406 124.862 122.820 -0.608 0.000 2.121 220 A HA -0.149 4.172 4.320 0.002 0.000 0.218 220 A C 1.201 178.685 177.584 -0.166 0.000 1.154 220 A CA 1.440 53.292 52.037 -0.309 0.000 0.679 220 A CB -0.038 18.964 19.000 0.003 0.000 0.795 220 A HN 0.672 nan 8.150 nan 0.000 0.458 221 D N -0.926 119.382 120.400 -0.154 0.000 2.349 221 D HA 0.116 4.757 4.640 0.002 0.000 0.214 221 D C -0.104 176.153 176.300 -0.072 0.000 1.063 221 D CA 0.048 53.988 54.000 -0.100 0.000 0.847 221 D CB -0.079 40.653 40.800 -0.115 0.000 0.933 221 D HN 0.119 nan 8.370 nan 0.000 0.513 222 V N 1.282 121.137 119.914 -0.097 0.000 2.398 222 V HA 0.163 4.284 4.120 0.002 0.000 0.286 222 V C 0.479 176.538 176.094 -0.059 0.000 1.026 222 V CA -0.990 61.267 62.300 -0.073 0.000 0.868 222 V CB 1.699 33.465 31.823 -0.094 0.000 0.982 222 V HN -0.057 nan 8.190 nan 0.000 0.443 223 K N 2.308 122.686 120.400 -0.036 0.000 2.436 223 K HA 0.155 4.476 4.320 0.002 0.000 0.275 223 K C 0.601 177.189 176.600 -0.020 0.000 0.999 223 K CA 0.044 56.318 56.287 -0.022 0.000 0.980 223 K CB 0.509 32.998 32.500 -0.017 0.000 0.919 223 K HN 0.663 nan 8.250 nan 0.000 0.484 224 S N 1.051 116.747 115.700 -0.005 0.000 2.575 224 S HA 0.137 4.608 4.470 0.002 0.000 0.295 224 S C 1.172 175.764 174.600 -0.012 0.000 1.267 224 S CA 1.165 59.366 58.200 0.001 0.000 1.074 224 S CB -0.345 62.862 63.200 0.011 0.000 0.829 224 S HN 0.840 nan 8.310 nan 0.000 0.497 225 G N 4.351 113.139 108.800 -0.019 0.000 2.194 225 G HA2 -0.204 3.757 3.960 0.002 0.000 0.236 225 G HA3 -0.204 3.757 3.960 0.002 0.000 0.236 225 G C 0.024 174.890 174.900 -0.056 0.000 0.987 225 G CA -0.060 45.019 45.100 -0.036 0.000 0.635 225 G HN 0.659 nan 8.290 nan 0.000 0.520 226 N N -0.375 118.294 118.700 -0.052 0.000 2.485 226 N HA 0.612 5.353 4.740 0.002 0.000 0.280 226 N C 0.241 175.697 175.510 -0.090 0.000 1.205 226 N CA -0.396 52.616 53.050 -0.063 0.000 0.959 226 N CB 1.607 40.069 38.487 -0.042 0.000 1.206 226 N HN 0.102 nan 8.380 nan 0.000 0.545 227 V N 0.997 120.848 119.914 -0.105 0.000 2.530 227 V HA 0.091 4.212 4.120 0.002 0.000 0.282 227 V C 1.182 177.116 176.094 -0.268 0.000 1.048 227 V CA 0.157 62.354 62.300 -0.171 0.000 0.997 227 V CB 1.214 32.953 31.823 -0.140 0.000 0.987 227 V HN 0.694 nan 8.190 nan 0.000 0.477 228 S N 2.480 117.928 115.700 -0.419 0.000 2.439 228 S HA 0.357 4.828 4.470 0.002 0.000 0.224 228 S C 0.663 174.771 174.600 -0.821 0.000 1.029 228 S CA 0.808 58.699 58.200 -0.516 0.000 0.946 228 S CB 0.362 63.325 63.200 -0.396 0.000 0.797 228 S HN 1.117 nan 8.310 nan 0.000 0.504 229 G N -0.584 107.414 108.800 -1.336 0.000 2.340 229 G HA2 0.532 4.493 3.960 0.002 0.000 0.299 229 G HA3 0.532 4.493 3.960 0.002 0.000 0.299 229 G C -2.409 171.798 174.900 -1.155 0.000 1.291 229 G CA -0.806 43.618 45.100 -1.126 0.000 0.841 229 G HN 0.154 nan 8.290 nan 0.000 0.500 230 Y N -0.558 119.767 120.300 0.042 0.000 2.401 230 Y HA 0.461 5.012 4.550 0.001 0.000 0.330 230 Y C 0.795 176.687 175.900 -0.014 0.000 1.071 230 Y CA -0.866 57.253 58.100 0.032 0.000 1.049 230 Y CB 1.947 40.404 38.460 -0.004 0.000 1.239 230 Y HN 0.368 nan 8.280 nan 0.000 0.437 231 L N 1.369 122.576 121.223 -0.026 0.000 2.046 231 L HA -0.048 4.293 4.340 0.002 0.000 0.208 231 L C 1.159 177.688 176.870 -0.567 0.000 1.077 231 L CA 1.755 56.274 54.840 -0.536 0.000 0.747 231 L CB -0.439 41.419 42.059 -0.336 0.000 0.896 231 L HN 0.816 nan 8.230 nan 0.000 0.432 232 T N -3.422 111.016 114.554 -0.193 0.000 2.900 232 T HA 0.786 5.137 4.350 0.002 0.000 0.295 232 T C -0.550 174.172 174.700 0.036 0.000 1.044 232 T CA -0.345 61.696 62.100 -0.099 0.000 0.995 232 T CB 2.273 71.106 68.868 -0.058 0.000 1.072 232 T HN 0.072 nan 8.240 nan 0.000 0.473 233 A N 3.539 126.425 122.820 0.110 0.000 3.082 233 A HA 0.645 4.966 4.320 0.002 0.000 0.328 233 A C -2.921 174.880 177.584 0.361 0.000 1.089 233 A CA -1.506 50.650 52.037 0.197 0.000 0.802 233 A CB 0.514 19.532 19.000 0.031 0.000 1.138 233 A HN 0.681 nan 8.150 nan 0.000 0.474 234 P HA 0.190 nan 4.420 nan 0.000 0.275 234 P C 0.401 177.876 177.300 0.292 0.000 1.227 234 P CA 0.047 63.345 63.100 0.330 0.000 0.781 234 P CB 1.523 33.403 31.700 0.300 0.000 0.906 235 S N -0.670 115.164 115.700 0.223 0.000 2.754 235 S HA 0.114 4.585 4.470 0.002 0.000 0.247 235 S C 0.214 174.767 174.600 -0.078 0.000 1.031 235 S CA -0.402 57.777 58.200 -0.035 0.000 1.014 235 S CB -1.075 62.007 63.200 -0.197 0.000 0.918 235 S HN 0.359 nan 8.310 nan 0.000 0.519 236 T N 4.024 118.585 114.554 0.012 0.000 2.822 236 T HA 0.006 4.357 4.350 0.002 0.000 0.288 236 T C 0.292 174.962 174.700 -0.049 0.000 0.991 236 T CA 0.022 62.134 62.100 0.020 0.000 1.176 236 T CB -0.091 68.822 68.868 0.074 0.000 0.951 236 T HN 0.531 nan 8.240 nan 0.000 0.526 237 N N 1.931 120.607 118.700 -0.040 0.000 2.407 237 N HA -0.058 4.683 4.740 0.002 0.000 0.250 237 N C 1.249 176.736 175.510 -0.040 0.000 1.236 237 N CA -0.433 52.586 53.050 -0.052 0.000 0.879 237 N CB 0.399 38.868 38.487 -0.030 0.000 1.088 237 N HN 0.536 nan 8.380 nan 0.000 0.450 238 I N 3.727 124.270 120.570 -0.046 0.000 2.423 238 I HA -0.242 3.929 4.170 0.002 0.000 0.254 238 I C 1.466 177.566 176.117 -0.029 0.000 1.151 238 I CA 1.386 62.665 61.300 -0.034 0.000 1.421 238 I CB -0.310 37.674 38.000 -0.027 0.000 1.079 238 I HN 0.572 nan 8.210 nan 0.000 0.431 239 N N 0.320 119.005 118.700 -0.026 0.000 2.467 239 N HA -0.065 4.676 4.740 0.002 0.000 0.184 239 N C 0.624 176.113 175.510 -0.034 0.000 1.106 239 N CA 0.171 53.204 53.050 -0.028 0.000 0.892 239 N CB -0.051 38.424 38.487 -0.020 0.000 0.969 239 N HN 0.565 nan 8.380 nan 0.000 0.454 240 Q N 1.145 120.929 119.800 -0.027 0.000 2.279 240 Q HA 0.085 4.426 4.340 0.002 0.000 0.256 240 Q C 0.884 176.847 176.000 -0.062 0.000 0.937 240 Q CA -0.317 55.474 55.803 -0.020 0.000 0.933 240 Q CB 1.386 30.134 28.738 0.016 0.000 1.189 240 Q HN -0.179 nan 8.270 nan 0.000 0.417 241 K N 3.194 123.513 120.400 -0.135 0.000 2.057 241 K HA -0.073 4.248 4.320 0.002 0.000 0.206 241 K C -0.674 175.621 176.600 -0.508 0.000 1.050 241 K CA 1.552 57.605 56.287 -0.390 0.000 0.935 241 K CB 0.227 32.385 32.500 -0.570 0.000 0.715 241 K HN 0.553 nan 8.250 nan 0.000 0.439 242 Y N -1.295 119.050 120.300 0.075 0.000 2.409 242 Y HA 0.512 5.063 4.550 0.001 0.000 0.343 242 Y C 0.845 176.835 175.900 0.151 0.000 0.973 242 Y CA -0.713 57.468 58.100 0.136 0.000 1.064 242 Y CB 2.263 40.799 38.460 0.127 0.000 1.207 242 Y HN 0.029 nan 8.280 nan 0.000 0.452 243 G N 1.795 110.803 108.800 0.347 0.000 3.157 243 G HA2 0.386 4.347 3.960 0.002 0.000 0.206 243 G HA3 0.386 4.347 3.960 0.002 0.000 0.206 243 G C -0.751 174.331 174.900 0.302 0.000 1.903 243 G CA -0.744 44.521 45.100 0.276 0.000 0.771 243 G HN 0.437 nan 8.290 nan 0.000 0.750 244 L N 1.595 122.984 121.223 0.278 0.000 2.260 244 L HA 0.523 4.864 4.340 0.002 0.000 0.289 244 L C -0.917 176.086 176.870 0.221 0.000 1.057 244 L CA -0.559 54.451 54.840 0.284 0.000 0.811 244 L CB 1.550 43.726 42.059 0.195 0.000 1.184 244 L HN -0.047 nan 8.230 nan 0.000 0.429 245 V N 5.322 125.413 119.914 0.294 0.000 2.407 245 V HA 0.432 4.553 4.120 0.002 0.000 0.291 245 V C -0.159 176.086 176.094 0.251 0.000 1.018 245 V CA -0.333 62.096 62.300 0.215 0.000 0.842 245 V CB 2.008 33.996 31.823 0.276 0.000 0.996 245 V HN 0.484 nan 8.190 nan 0.000 0.426 246 I N 4.830 125.424 120.570 0.040 0.000 2.355 246 I HA 0.584 4.755 4.170 0.002 0.000 0.288 246 I C 0.328 176.543 176.117 0.162 0.000 0.999 246 I CA 0.095 61.441 61.300 0.077 0.000 1.163 246 I CB 2.150 39.998 38.000 -0.254 0.000 1.316 246 I HN 0.768 nan 8.210 nan 0.000 0.454 247 T N 0.924 115.619 114.554 0.235 0.000 2.876 247 T HA 0.463 4.814 4.350 0.002 0.000 0.289 247 T C 0.034 174.869 174.700 0.225 0.000 1.014 247 T CA -0.882 61.356 62.100 0.231 0.000 0.986 247 T CB 1.028 70.030 68.868 0.223 0.000 1.021 247 T HN 0.665 nan 8.240 nan 0.000 0.458 248 N N 0.715 119.548 118.700 0.222 0.000 2.716 248 N HA -0.163 4.578 4.740 0.002 0.000 0.250 248 N C -0.259 175.361 175.510 0.184 0.000 1.033 248 N CA 0.774 53.947 53.050 0.206 0.000 0.727 248 N CB -1.058 37.538 38.487 0.182 0.000 0.950 248 N HN 0.620 nan 8.380 nan 0.000 0.541 249 S N -0.439 115.365 115.700 0.172 0.000 2.798 249 S HA 0.671 5.142 4.470 0.002 0.000 0.312 249 S C 0.103 174.742 174.600 0.065 0.000 1.122 249 S CA -0.832 57.447 58.200 0.131 0.000 0.949 249 S CB 1.816 65.105 63.200 0.149 0.000 1.235 249 S HN 0.204 nan 8.310 nan 0.000 0.552 250 R N 0.647 121.167 120.500 0.034 0.000 2.502 250 R HA 0.539 4.880 4.340 0.002 0.000 0.300 250 R C -1.739 174.542 176.300 -0.030 0.000 0.984 250 R CA -0.433 55.649 56.100 -0.029 0.000 0.882 250 R CB 1.716 32.008 30.300 -0.013 0.000 1.180 250 R HN 0.286 nan 8.270 nan 0.000 0.444 251 V N 6.017 125.885 119.914 -0.077 0.000 2.318 251 V HA 0.386 4.507 4.120 0.002 0.000 0.271 251 V C 0.148 176.261 176.094 0.030 0.000 1.030 251 V CA -0.391 61.878 62.300 -0.052 0.000 0.844 251 V CB 0.504 32.215 31.823 -0.188 0.000 1.015 251 V HN 0.613 nan 8.190 nan 0.000 0.460 252 I N 3.007 123.578 120.570 0.002 0.000 2.785 252 I HA 0.786 4.957 4.170 0.002 0.000 0.302 252 I C -0.053 175.820 176.117 -0.406 0.000 1.069 252 I CA -1.344 59.891 61.300 -0.108 0.000 1.045 252 I CB 2.183 40.120 38.000 -0.105 0.000 1.236 252 I HN 0.586 nan 8.210 nan 0.000 0.429 253 R N 2.388 122.540 120.500 -0.580 0.000 2.441 253 R HA 0.281 4.622 4.340 0.002 0.000 0.284 253 R C 0.510 176.612 176.300 -0.330 0.000 1.070 253 R CA -0.563 55.148 56.100 -0.649 0.000 1.047 253 R CB 1.498 31.460 30.300 -0.563 0.000 1.016 253 R HN 0.874 nan 8.270 nan 0.000 0.477 254 E N 1.513 121.547 120.200 -0.277 0.000 2.106 254 E HA -0.130 4.221 4.350 0.002 0.000 0.192 254 E C -0.280 176.244 176.600 -0.127 0.000 0.984 254 E CA 1.250 57.545 56.400 -0.175 0.000 0.806 254 E CB 0.295 29.915 29.700 -0.133 0.000 0.750 254 E HN 0.742 nan 8.360 nan 0.000 0.458 255 S N -1.393 114.235 115.700 -0.119 0.000 2.615 255 S HA 0.175 4.646 4.470 0.002 0.000 0.269 255 S C -0.261 174.281 174.600 -0.097 0.000 1.161 255 S CA -0.738 57.398 58.200 -0.106 0.000 0.817 255 S CB 1.191 64.319 63.200 -0.120 0.000 1.131 255 S HN -0.023 nan 8.310 nan 0.000 0.467 256 D N 1.298 121.645 120.400 -0.089 0.000 2.350 256 D HA 0.064 4.705 4.640 0.002 0.000 0.216 256 D C 1.330 177.599 176.300 -0.052 0.000 0.968 256 D CA 0.869 54.830 54.000 -0.065 0.000 0.894 256 D CB -0.189 40.578 40.800 -0.057 0.000 0.909 256 D HN 0.473 nan 8.370 nan 0.000 0.520 257 S N -0.241 115.401 115.700 -0.097 0.000 2.522 257 S HA 0.007 4.478 4.470 0.002 0.000 0.227 257 S C 1.003 175.686 174.600 0.139 0.000 0.986 257 S CA -0.075 58.068 58.200 -0.095 0.000 0.929 257 S CB 0.532 63.450 63.200 -0.468 0.000 0.769 257 S HN 0.031 nan 8.310 nan 0.000 0.529 258 V N 4.777 124.776 119.914 0.142 0.000 2.421 258 V HA 0.138 4.259 4.120 0.002 0.000 0.271 258 V C -2.225 173.959 176.094 0.151 0.000 1.031 258 V CA -1.610 60.812 62.300 0.205 0.000 1.032 258 V CB -0.130 31.735 31.823 0.069 0.000 1.009 258 V HN 0.153 nan 8.190 nan 0.000 0.477 259 P HA 0.218 nan 4.420 nan 0.000 0.272 259 P C -0.120 177.268 177.300 0.147 0.000 1.230 259 P CA -0.156 63.023 63.100 0.132 0.000 0.788 259 P CB 0.535 32.303 31.700 0.114 0.000 0.949 260 A N 2.410 125.295 122.820 0.107 0.000 2.520 260 A HA 0.062 4.383 4.320 0.002 0.000 0.235 260 A C 0.422 178.078 177.584 0.119 0.000 1.065 260 A CA 0.076 52.177 52.037 0.106 0.000 0.764 260 A CB -0.789 18.249 19.000 0.063 0.000 1.002 260 A HN 0.663 nan 8.150 nan 0.000 0.502 261 K N 0.252 120.735 120.400 0.138 0.000 3.150 261 K HA -0.180 4.141 4.320 0.002 0.000 0.267 261 K C 0.770 177.530 176.600 0.267 0.000 1.028 261 K CA 0.871 57.278 56.287 0.200 0.000 0.753 261 K CB -1.942 30.625 32.500 0.112 0.000 1.288 261 K HN 1.010 nan 8.250 nan 0.000 0.473 262 S N -1.699 114.178 115.700 0.295 0.000 2.526 262 S HA 0.122 4.593 4.470 0.002 0.000 0.220 262 S C 0.078 174.757 174.600 0.131 0.000 1.017 262 S CA -0.313 58.013 58.200 0.209 0.000 0.930 262 S CB 0.238 63.554 63.200 0.194 0.000 0.856 262 S HN 0.316 nan 8.310 nan 0.000 0.497 263 Y N 1.417 121.759 120.300 0.069 0.000 2.391 263 Y HA 0.684 5.235 4.550 0.002 0.000 0.341 263 Y C 0.655 176.087 175.900 -0.780 0.000 0.965 263 Y CA -0.739 57.234 58.100 -0.212 0.000 1.067 263 Y CB 1.795 40.193 38.460 -0.104 0.000 1.199 263 Y HN 0.232 nan 8.280 nan 0.000 0.450 264 G N 2.830 111.267 108.800 -0.605 0.000 2.420 264 G HA2 0.367 4.327 3.960 0.002 0.000 0.284 264 G HA3 0.367 4.327 3.960 0.002 0.000 0.284 264 G C 0.522 175.172 174.900 -0.417 0.000 1.177 264 G CA -0.535 44.147 45.100 -0.697 0.000 0.841 264 G HN 0.846 nan 8.290 nan 0.000 0.527 265 L N 1.017 121.841 121.223 -0.665 0.000 2.141 265 L HA 0.203 4.544 4.340 0.002 0.000 0.209 265 L C 1.495 178.188 176.870 -0.296 0.000 1.094 265 L CA 1.281 55.686 54.840 -0.725 0.000 0.763 265 L CB -0.335 40.763 42.059 -1.601 0.000 0.908 265 L HN 0.696 nan 8.230 nan 0.000 0.437 266 G N -0.395 108.339 108.800 -0.109 0.000 2.519 266 G HA2 0.506 4.466 3.960 0.002 0.000 0.292 266 G HA3 0.506 4.466 3.960 0.002 0.000 0.292 266 G C -1.653 173.309 174.900 0.104 0.000 1.507 266 G CA -0.847 44.265 45.100 0.021 0.000 0.806 266 G HN 0.109 nan 8.290 nan 0.000 0.523 267 R N -0.014 120.580 120.500 0.157 0.000 2.771 267 R HA 0.766 5.107 4.340 0.002 0.000 0.274 267 R C -3.120 173.477 176.300 0.495 0.000 0.987 267 R CA -1.997 54.302 56.100 0.331 0.000 0.908 267 R CB 2.694 33.002 30.300 0.013 0.000 1.213 267 R HN 0.319 nan 8.270 nan 0.000 0.468 268 P HA 0.071 nan 4.420 nan 0.000 0.291 268 P C -1.360 176.190 177.300 0.416 0.000 1.340 268 P CA -0.252 63.114 63.100 0.444 0.000 0.799 268 P CB 0.239 32.127 31.700 0.314 0.000 0.917 269 W N 6.188 127.552 121.300 0.107 0.000 2.358 269 W HA 0.191 4.852 4.660 0.001 0.000 0.307 269 W C -0.487 175.962 176.519 -0.116 0.000 1.203 269 W CA -0.191 57.176 57.345 0.037 0.000 1.279 269 W CB -0.061 29.425 29.460 0.042 0.000 1.264 269 W HN 0.449 nan 8.180 nan 0.000 0.474 270 H N 7.809 126.638 119.070 -0.401 0.000 2.700 270 H HA 0.225 4.782 4.556 0.001 0.000 0.269 270 H C -2.034 172.921 175.328 -0.622 0.000 1.222 270 H CA -1.683 53.981 56.048 -0.641 0.000 1.254 270 H CB 0.656 29.791 29.762 -1.045 0.000 1.413 270 H HN 0.046 nan 8.280 nan 0.000 0.507 271 P HA -0.042 nan 4.420 nan 0.000 0.268 271 P C 0.095 177.249 177.300 -0.243 0.000 1.205 271 P CA 0.003 62.627 63.100 -0.793 0.000 0.771 271 P CB 0.588 31.655 31.700 -1.056 0.000 0.858 272 T N 3.229 117.761 114.554 -0.038 0.000 2.831 272 T HA 0.200 4.551 4.350 0.002 0.000 0.291 272 T C 0.204 174.832 174.700 -0.120 0.000 0.981 272 T CA 0.646 62.742 62.100 -0.006 0.000 1.174 272 T CB -0.610 68.297 68.868 0.065 0.000 0.929 272 T HN 0.349 nan 8.240 nan 0.000 0.532 273 T N 2.955 117.368 114.554 -0.235 0.000 2.912 273 T HA 0.341 4.692 4.350 0.002 0.000 0.299 273 T C -0.007 174.267 174.700 -0.710 0.000 1.052 273 T CA -0.730 61.070 62.100 -0.500 0.000 0.996 273 T CB 1.661 70.118 68.868 -0.686 0.000 1.070 273 T HN 0.434 nan 8.240 nan 0.000 0.465 274 T N 3.639 117.830 114.554 -0.605 0.000 2.737 274 T HA 0.520 4.871 4.350 0.002 0.000 0.296 274 T C -0.623 173.681 174.700 -0.661 0.000 0.922 274 T CA 0.054 61.878 62.100 -0.459 0.000 1.079 274 T CB -0.342 68.390 68.868 -0.226 0.000 0.892 274 T HN 0.279 nan 8.240 nan 0.000 0.514 275 F N 0.655 120.499 119.950 -0.177 0.000 2.613 275 F HA 0.358 4.886 4.527 0.001 0.000 0.342 275 F C 1.893 177.684 175.800 -0.015 0.000 1.066 275 F CA -1.175 56.758 58.000 -0.111 0.000 1.002 275 F CB 0.957 39.862 39.000 -0.158 0.000 1.319 275 F HN 0.523 nan 8.300 nan 0.000 0.495 276 S N -0.748 115.094 115.700 0.237 0.000 2.419 276 S HA -0.174 4.297 4.470 0.002 0.000 0.233 276 S C 0.820 175.513 174.600 0.156 0.000 1.016 276 S CA 1.432 59.719 58.200 0.145 0.000 0.974 276 S CB -0.592 62.675 63.200 0.111 0.000 0.786 276 S HN 0.727 nan 8.310 nan 0.000 0.492 277 D N 0.494 121.033 120.400 0.231 0.000 2.463 277 D HA 0.444 5.085 4.640 0.002 0.000 0.224 277 D C 0.834 177.323 176.300 0.315 0.000 1.174 277 D CA 0.287 54.418 54.000 0.218 0.000 0.829 277 D CB -0.055 40.845 40.800 0.166 0.000 0.993 277 D HN 0.606 nan 8.370 nan 0.000 0.497 278 G N 0.257 109.249 108.800 0.321 0.000 2.353 278 G HA2 -0.030 3.931 3.960 0.002 0.000 0.615 278 G HA3 -0.030 3.931 3.960 0.002 0.000 0.615 278 G C -1.536 173.538 174.900 0.289 0.000 1.280 278 G CA -1.070 44.215 45.100 0.308 0.000 1.000 278 G HN 0.353 nan 8.290 nan 0.000 0.516 279 R N 0.453 121.095 120.500 0.237 0.000 2.310 279 R HA 0.725 5.066 4.340 0.002 0.000 0.324 279 R C -0.449 175.986 176.300 0.224 0.000 0.955 279 R CA -0.758 55.389 56.100 0.078 0.000 0.830 279 R CB 0.573 30.891 30.300 0.030 0.000 1.154 279 R HN 1.086 nan 8.270 nan 0.000 0.458 280 Y N 0.424 120.833 120.300 0.182 0.000 2.750 280 Y HA 0.562 5.113 4.550 0.001 0.000 0.335 280 Y C -1.200 174.833 175.900 0.222 0.000 1.252 280 Y CA -1.500 56.706 58.100 0.176 0.000 1.064 280 Y CB 0.462 39.016 38.460 0.157 0.000 1.321 280 Y HN 0.514 nan 8.280 nan 0.000 0.451 281 A N 1.775 124.838 122.820 0.405 0.000 2.545 281 A HA 0.141 4.462 4.320 0.002 0.000 0.253 281 A C -0.127 177.655 177.584 0.329 0.000 1.074 281 A CA 0.431 52.648 52.037 0.299 0.000 0.760 281 A CB -0.504 18.732 19.000 0.393 0.000 1.005 281 A HN 0.624 nan 8.150 nan 0.000 0.506 282 D N 3.921 124.423 120.400 0.169 0.000 2.389 282 D HA 0.133 4.774 4.640 0.002 0.000 0.263 282 D C -1.465 174.942 176.300 0.178 0.000 1.255 282 D CA -1.603 52.529 54.000 0.220 0.000 0.914 282 D CB 0.926 41.772 40.800 0.076 0.000 1.116 282 D HN 0.204 nan 8.370 nan 0.000 0.502 283 P HA -0.059 nan 4.420 nan 0.000 0.220 283 P C 0.521 177.904 177.300 0.139 0.000 1.148 283 P CA 0.727 63.946 63.100 0.197 0.000 0.803 283 P CB 0.311 32.074 31.700 0.106 0.000 0.782 284 N N -0.671 118.053 118.700 0.041 0.000 2.336 284 N HA 0.090 4.830 4.740 0.002 0.000 0.189 284 N C 0.501 175.946 175.510 -0.108 0.000 1.113 284 N CA 0.112 53.154 53.050 -0.013 0.000 0.858 284 N CB -0.038 38.448 38.487 -0.002 0.000 0.970 284 N HN 0.021 nan 8.380 nan 0.000 0.471 285 A N 1.290 123.966 122.820 -0.240 0.000 2.990 285 A HA 0.306 4.626 4.320 0.002 0.000 0.282 285 A C 0.218 177.382 177.584 -0.700 0.000 1.688 285 A CA -0.235 51.541 52.037 -0.435 0.000 1.391 285 A CB -1.067 17.614 19.000 -0.532 0.000 1.112 285 A HN 0.152 nan 8.150 nan 0.000 0.588 286 I N 2.721 123.086 120.570 -0.343 0.000 2.313 286 I HA 0.228 4.399 4.170 0.002 0.000 0.286 286 I C 1.210 177.220 176.117 -0.178 0.000 1.091 286 I CA -0.266 60.884 61.300 -0.249 0.000 1.216 286 I CB 1.013 38.957 38.000 -0.094 0.000 1.434 286 I HN 0.574 nan 8.210 nan 0.000 0.487 287 G N 4.525 113.219 108.800 -0.176 0.000 2.544 287 G HA2 0.135 4.096 3.960 0.002 0.000 0.242 287 G HA3 0.135 4.096 3.960 0.002 0.000 0.242 287 G C -0.547 174.393 174.900 0.067 0.000 1.247 287 G CA -0.225 44.877 45.100 0.003 0.000 0.840 287 G HN 0.605 nan 8.290 nan 0.000 0.578 288 Q N 0.045 119.950 119.800 0.176 0.000 2.331 288 Q HA 0.485 4.825 4.340 0.002 0.000 0.267 288 Q C -1.143 175.036 176.000 0.298 0.000 1.006 288 Q CA -0.472 55.475 55.803 0.241 0.000 0.818 288 Q CB 1.446 30.328 28.738 0.240 0.000 1.276 288 Q HN 0.428 nan 8.270 nan 0.000 0.450 289 T N 2.942 117.694 114.554 0.329 0.000 2.881 289 T HA 0.471 4.822 4.350 0.002 0.000 0.291 289 T C -1.126 173.689 174.700 0.192 0.000 0.990 289 T CA -0.422 61.788 62.100 0.184 0.000 0.976 289 T CB 1.367 70.326 68.868 0.151 0.000 0.970 289 T HN 0.364 nan 8.240 nan 0.000 0.438 290 V N 4.135 124.081 119.914 0.053 0.000 2.531 290 V HA 0.551 4.672 4.120 0.002 0.000 0.301 290 V C -1.039 174.996 176.094 -0.100 0.000 1.034 290 V CA -0.926 61.410 62.300 0.060 0.000 0.865 290 V CB 1.298 33.012 31.823 -0.181 0.000 0.995 290 V HN 0.814 nan 8.190 nan 0.000 0.424 291 F N 5.313 125.374 119.950 0.186 0.000 2.420 291 F HA 0.741 5.268 4.527 0.001 0.000 0.342 291 F C -0.203 175.689 175.800 0.153 0.000 1.113 291 F CA -0.571 57.508 58.000 0.131 0.000 1.059 291 F CB 1.555 40.599 39.000 0.074 0.000 1.128 291 F HN 0.218 nan 8.300 nan 0.000 0.475 292 L N 2.871 124.283 121.223 0.316 0.000 2.385 292 L HA 0.413 4.754 4.340 0.002 0.000 0.273 292 L C -0.152 176.908 176.870 0.316 0.000 0.990 292 L CA -0.880 54.163 54.840 0.339 0.000 0.821 292 L CB 1.704 43.938 42.059 0.291 0.000 1.279 292 L HN 0.607 nan 8.230 nan 0.000 0.412 293 N N 0.136 119.022 118.700 0.310 0.000 2.714 293 N HA -0.184 4.557 4.740 0.002 0.000 0.252 293 N C -0.758 174.955 175.510 0.338 0.000 1.014 293 N CA 0.984 54.213 53.050 0.298 0.000 0.735 293 N CB -0.827 37.817 38.487 0.262 0.000 0.924 293 N HN 0.679 nan 8.380 nan 0.000 0.540 294 T N -0.149 114.543 114.554 0.230 0.000 2.807 294 T HA 0.488 4.839 4.350 0.002 0.000 0.279 294 T C 0.325 174.815 174.700 -0.350 0.000 0.993 294 T CA -0.716 61.419 62.100 0.058 0.000 0.970 294 T CB 1.334 70.301 68.868 0.164 0.000 0.950 294 T HN 0.270 nan 8.240 nan 0.000 0.441 295 S N 3.676 118.993 115.700 -0.638 0.000 2.584 295 S HA 0.692 5.163 4.470 0.002 0.000 0.273 295 S C -0.319 173.997 174.600 -0.473 0.000 1.311 295 S CA -0.771 56.846 58.200 -0.972 0.000 1.034 295 S CB 0.248 62.938 63.200 -0.849 0.000 0.939 295 S HN 0.654 nan 8.310 nan 0.000 0.513 296 M N 2.459 121.810 119.600 -0.416 0.000 2.271 296 M HA 0.353 4.834 4.480 0.002 0.000 0.285 296 M C -0.967 175.209 176.300 -0.207 0.000 1.059 296 M CA -0.658 54.453 55.300 -0.315 0.000 0.940 296 M CB 2.135 34.490 32.600 -0.407 0.000 1.636 296 M HN 0.698 nan 8.290 nan 0.000 0.460 297 D N 1.361 121.714 120.400 -0.079 0.000 2.398 297 D HA 0.114 4.755 4.640 0.002 0.000 0.247 297 D C 0.756 177.052 176.300 -0.007 0.000 1.227 297 D CA 0.210 54.226 54.000 0.028 0.000 0.980 297 D CB 0.877 41.766 40.800 0.148 0.000 1.106 297 D HN 0.708 nan 8.370 nan 0.000 0.493 298 N N 0.553 119.279 118.700 0.043 0.000 2.515 298 N HA -0.171 4.570 4.740 0.002 0.000 0.191 298 N C 1.297 176.830 175.510 0.039 0.000 1.182 298 N CA 0.673 53.723 53.050 0.000 0.000 0.879 298 N CB -0.547 37.948 38.487 0.013 0.000 0.984 298 N HN 0.475 nan 8.380 nan 0.000 0.453 299 H N -0.457 118.590 119.070 -0.039 0.000 2.491 299 H HA 0.053 4.610 4.556 0.001 0.000 0.290 299 H C 0.165 175.502 175.328 0.015 0.000 1.050 299 H CA 0.024 56.082 56.048 0.018 0.000 1.309 299 H CB -0.154 29.613 29.762 0.009 0.000 1.392 299 H HN 0.088 nan 8.280 nan 0.000 0.554 300 I N 3.002 123.245 120.570 -0.545 0.000 2.471 300 I HA -0.090 4.081 4.170 0.002 0.000 0.286 300 I C 0.950 176.894 176.117 -0.288 0.000 1.079 300 I CA -0.331 60.642 61.300 -0.545 0.000 1.398 300 I CB 0.256 37.857 38.000 -0.665 0.000 1.403 300 I HN 0.278 nan 8.210 nan 0.000 0.530 301 Y N 4.211 124.395 120.300 -0.193 0.000 2.481 301 Y HA 0.605 5.155 4.550 0.001 0.000 0.258 301 Y C 0.922 176.733 175.900 -0.147 0.000 1.103 301 Y CA -0.027 57.994 58.100 -0.131 0.000 1.287 301 Y CB -0.079 38.339 38.460 -0.071 0.000 1.108 301 Y HN 0.665 nan 8.280 nan 0.000 0.529 302 G N -0.561 107.972 108.800 -0.445 0.000 2.250 302 G HA2 -0.070 3.891 3.960 0.002 0.000 0.252 302 G HA3 -0.070 3.891 3.960 0.002 0.000 0.252 302 G C -1.479 173.112 174.900 -0.516 0.000 1.325 302 G CA -0.904 43.963 45.100 -0.387 0.000 1.091 302 G HN 0.220 nan 8.290 nan 0.000 0.476 303 W N 0.432 121.738 121.300 0.010 0.000 2.390 303 W HA 0.728 5.389 4.660 0.001 0.000 0.362 303 W C 0.130 176.795 176.519 0.243 0.000 1.206 303 W CA 0.062 57.438 57.345 0.051 0.000 1.355 303 W CB 1.171 30.715 29.460 0.139 0.000 1.278 303 W HN 0.600 nan 8.180 nan 0.000 0.653 304 D N -0.461 120.265 120.400 0.544 0.000 2.579 304 D HA 0.250 4.891 4.640 0.002 0.000 0.257 304 D C -0.982 175.559 176.300 0.402 0.000 1.176 304 D CA -0.700 53.578 54.000 0.464 0.000 0.914 304 D CB 1.909 43.028 40.800 0.532 0.000 1.431 304 D HN 0.381 nan 8.370 nan 0.000 0.454 305 K N -0.053 120.540 120.400 0.321 0.000 2.148 305 K HA 0.702 5.023 4.320 0.002 0.000 0.239 305 K C -0.476 176.361 176.600 0.395 0.000 1.018 305 K CA -0.746 55.755 56.287 0.356 0.000 0.923 305 K CB 1.949 34.630 32.500 0.300 0.000 1.117 305 K HN 0.407 nan 8.250 nan 0.000 0.477 306 M N 1.325 121.214 119.600 0.483 0.000 2.421 306 M HA 0.188 4.669 4.480 0.002 0.000 0.287 306 M C -1.490 174.934 176.300 0.207 0.000 1.183 306 M CA -0.417 55.084 55.300 0.335 0.000 0.916 306 M CB 2.582 35.332 32.600 0.250 0.000 1.701 306 M HN 0.993 nan 8.290 nan 0.000 0.470 307 S N 2.117 117.642 115.700 -0.292 0.000 2.651 307 S HA 1.008 5.479 4.470 0.002 0.000 0.291 307 S C -0.294 174.192 174.600 -0.190 0.000 1.141 307 S CA -0.167 57.603 58.200 -0.717 0.000 1.027 307 S CB 1.911 64.114 63.200 -1.662 0.000 1.043 307 S HN 0.957 nan 8.310 nan 0.000 0.530 308 G N 0.844 109.564 108.800 -0.133 0.000 2.870 308 G HA2 0.621 4.582 3.960 0.002 0.000 0.299 308 G HA3 0.621 4.582 3.960 0.002 0.000 0.299 308 G C -1.737 173.151 174.900 -0.020 0.000 1.324 308 G CA -0.894 44.250 45.100 0.072 0.000 0.808 308 G HN 0.584 nan 8.290 nan 0.000 0.535 309 K N 1.302 121.748 120.400 0.077 0.000 2.244 309 K HA 0.399 4.719 4.320 0.002 0.000 0.260 309 K C -0.645 176.027 176.600 0.120 0.000 0.951 309 K CA -0.581 55.737 56.287 0.051 0.000 0.826 309 K CB 2.042 34.580 32.500 0.064 0.000 1.108 309 K HN 0.792 nan 8.250 nan 0.000 0.433 310 D N 0.617 121.034 120.400 0.028 0.000 2.478 310 D HA 0.044 4.684 4.640 0.002 0.000 0.269 310 D C 0.801 177.024 176.300 -0.127 0.000 1.232 310 D CA -0.353 53.637 54.000 -0.016 0.000 1.059 310 D CB 0.588 41.328 40.800 -0.101 0.000 1.104 310 D HN 0.416 nan 8.370 nan 0.000 0.566 311 K N -0.947 119.154 120.400 -0.498 0.000 2.442 311 K HA -0.050 4.271 4.320 0.002 0.000 0.198 311 K C 0.394 176.840 176.600 -0.256 0.000 1.042 311 K CA 0.780 56.633 56.287 -0.723 0.000 0.958 311 K CB -0.335 31.503 32.500 -1.104 0.000 0.766 311 K HN 0.191 nan 8.250 nan 0.000 0.474 312 N N 0.403 119.003 118.700 -0.167 0.000 2.236 312 N HA 0.058 4.798 4.740 0.002 0.000 0.196 312 N C 0.764 176.248 175.510 -0.043 0.000 1.114 312 N CA 0.825 53.823 53.050 -0.087 0.000 0.859 312 N CB 1.239 39.676 38.487 -0.083 0.000 0.982 312 N HN 0.514 nan 8.380 nan 0.000 0.493 313 G N 0.994 109.777 108.800 -0.028 0.000 2.157 313 G HA2 -0.266 3.695 3.960 0.002 0.000 0.248 313 G HA3 -0.266 3.695 3.960 0.002 0.000 0.248 313 G C -0.162 174.729 174.900 -0.016 0.000 0.979 313 G CA -0.188 44.911 45.100 -0.002 0.000 0.650 313 G HN 0.383 nan 8.290 nan 0.000 0.529 314 N N 0.606 119.284 118.700 -0.037 0.000 2.515 314 N HA 0.519 5.260 4.740 0.002 0.000 0.279 314 N C 0.374 175.843 175.510 -0.070 0.000 1.164 314 N CA 0.175 53.198 53.050 -0.045 0.000 0.982 314 N CB 0.621 39.079 38.487 -0.049 0.000 1.170 314 N HN 0.107 nan 8.380 nan 0.000 0.474 315 T N 1.397 115.902 114.554 -0.081 0.000 2.902 315 T HA 0.160 4.510 4.350 0.002 0.000 0.301 315 T C 0.028 174.602 174.700 -0.210 0.000 1.012 315 T CA 0.275 62.276 62.100 -0.164 0.000 1.151 315 T CB -0.113 68.667 68.868 -0.146 0.000 0.946 315 T HN 0.315 nan 8.240 nan 0.000 0.542 316 I N 2.597 122.953 120.570 -0.356 0.000 2.582 316 I HA 0.529 4.700 4.170 0.002 0.000 0.292 316 I C -1.569 174.116 176.117 -0.720 0.000 1.066 316 I CA -1.234 59.795 61.300 -0.451 0.000 1.053 316 I CB 1.470 39.186 38.000 -0.473 0.000 1.241 316 I HN 0.654 nan 8.210 nan 0.000 0.421 317 W N 6.666 127.670 121.300 -0.493 0.000 2.433 317 W HA 0.502 5.163 4.660 0.001 0.000 0.315 317 W C -1.110 175.055 176.519 -0.590 0.000 1.087 317 W CA -0.325 56.782 57.345 -0.396 0.000 1.205 317 W CB 1.339 30.695 29.460 -0.173 0.000 1.288 317 W HN 0.183 nan 8.180 nan 0.000 0.504 318 F N 3.668 123.707 119.950 0.149 0.000 2.427 318 F HA 0.353 4.881 4.527 0.001 0.000 0.346 318 F C 0.416 176.298 175.800 0.137 0.000 1.120 318 F CA -0.963 57.053 58.000 0.025 0.000 1.033 318 F CB 0.654 39.555 39.000 -0.164 0.000 1.126 318 F HN 0.200 nan 8.300 nan 0.000 0.462 319 N N 4.878 123.713 118.700 0.225 0.000 2.456 319 N HA 0.289 5.030 4.740 0.002 0.000 0.296 319 N C -1.870 173.690 175.510 0.082 0.000 1.102 319 N CA -1.744 51.400 53.050 0.157 0.000 0.924 319 N CB 1.658 40.196 38.487 0.084 0.000 1.186 319 N HN 0.210 nan 8.380 nan 0.000 0.492 320 P HA -0.153 nan 4.420 nan 0.000 0.218 320 P C 0.956 178.144 177.300 -0.187 0.000 1.149 320 P CA 1.303 64.431 63.100 0.048 0.000 0.817 320 P CB 0.342 32.279 31.700 0.394 0.000 0.785 321 E N 0.324 120.483 120.200 -0.068 0.000 2.265 321 E HA -0.174 4.177 4.350 0.002 0.000 0.196 321 E C 0.612 177.134 176.600 -0.130 0.000 0.996 321 E CA 1.084 57.428 56.400 -0.093 0.000 0.832 321 E CB -0.881 28.810 29.700 -0.015 0.000 0.756 321 E HN 0.252 nan 8.360 nan 0.000 0.491 322 D N 0.647 120.973 120.400 -0.124 0.000 2.349 322 D HA 0.137 4.778 4.640 0.002 0.000 0.214 322 D C 0.012 176.201 176.300 -0.186 0.000 1.063 322 D CA 0.134 54.076 54.000 -0.096 0.000 0.847 322 D CB 0.596 41.391 40.800 -0.008 0.000 0.933 322 D HN 0.009 nan 8.370 nan 0.000 0.513 323 S N -0.267 115.180 115.700 -0.422 0.000 2.704 323 S HA 0.441 4.912 4.470 0.002 0.000 0.305 323 S C 0.490 174.646 174.600 -0.740 0.000 1.107 323 S CA -0.804 56.986 58.200 -0.684 0.000 0.993 323 S CB 1.942 64.353 63.200 -1.315 0.000 1.110 323 S HN -0.042 nan 8.310 nan 0.000 0.534 324 R N 0.992 121.143 120.500 -0.581 0.000 4.071 324 R HA 0.262 4.603 4.340 0.002 0.000 0.220 324 R C -1.347 174.750 176.300 -0.338 0.000 1.614 324 R CA -0.004 55.926 56.100 -0.282 0.000 1.505 324 R CB -0.352 30.009 30.300 0.103 0.000 1.384 324 R HN 0.274 nan 8.270 nan 0.000 0.758 325 F N 1.763 121.060 119.950 -1.087 0.000 2.361 325 F HA 0.431 4.959 4.527 0.001 0.000 0.364 325 F C -0.105 174.908 175.800 -1.311 0.000 1.117 325 F CA -1.562 55.610 58.000 -1.380 0.000 1.071 325 F CB 0.338 38.045 39.000 -2.155 0.000 1.188 325 F HN 0.064 nan 8.300 nan 0.000 0.464 326 F N 0.586 120.590 119.950 0.089 0.000 2.613 326 F HA 0.580 5.108 4.527 0.001 0.000 0.314 326 F C -0.170 175.892 175.800 0.436 0.000 1.075 326 F CA -1.010 57.135 58.000 0.242 0.000 0.945 326 F CB 2.015 41.087 39.000 0.120 0.000 1.310 326 F HN 0.256 nan 8.300 nan 0.000 0.467 327 E N 0.144 120.699 120.200 0.590 0.000 2.336 327 E HA 0.446 4.797 4.350 0.002 0.000 0.267 327 E C -2.073 174.774 176.600 0.411 0.000 0.906 327 E CA -1.083 55.598 56.400 0.468 0.000 0.781 327 E CB 3.222 33.131 29.700 0.349 0.000 1.261 327 E HN 0.543 nan 8.360 nan 0.000 0.436 328 Y N 1.440 121.862 120.300 0.204 0.000 2.332 328 Y HA 0.203 4.754 4.550 0.002 0.000 0.325 328 Y C -0.890 175.102 175.900 0.154 0.000 1.054 328 Y CA -0.883 57.310 58.100 0.155 0.000 1.119 328 Y CB 0.836 39.370 38.460 0.122 0.000 1.168 328 Y HN 0.533 nan 8.280 nan 0.000 0.439 329 K N 2.780 122.987 120.400 -0.322 0.000 3.148 329 K HA -0.161 4.159 4.320 0.002 0.000 0.267 329 K C -0.292 176.332 176.600 0.041 0.000 0.996 329 K CA 1.027 57.165 56.287 -0.248 0.000 0.737 329 K CB -1.458 30.758 32.500 -0.473 0.000 1.308 329 K HN 0.627 nan 8.250 nan 0.000 0.470 330 S N 0.202 115.941 115.700 0.064 0.000 2.573 330 S HA 0.313 4.783 4.470 0.002 0.000 0.277 330 S C -0.003 174.679 174.600 0.135 0.000 1.346 330 S CA -0.212 58.023 58.200 0.058 0.000 1.034 330 S CB 0.211 63.377 63.200 -0.056 0.000 0.879 330 S HN 0.376 nan 8.310 nan 0.000 0.528 331 Y N -1.519 118.748 120.300 -0.055 0.000 2.715 331 Y HA 0.828 5.380 4.550 0.003 0.000 0.331 331 Y C 0.081 175.948 175.900 -0.054 0.000 1.197 331 Y CA -0.775 57.296 58.100 -0.049 0.000 1.079 331 Y CB 0.419 38.860 38.460 -0.033 0.000 1.298 331 Y HN 1.072 nan 8.280 nan 0.000 0.477 332 G N -0.361 108.464 108.800 0.042 0.000 2.712 332 G HA2 0.261 4.222 3.960 0.002 0.000 0.683 332 G HA3 0.261 4.222 3.960 0.002 0.000 0.683 332 G C 0.454 175.323 174.900 -0.051 0.000 1.320 332 G CA -0.012 45.059 45.100 -0.049 0.000 0.847 332 G HN 1.714 nan 8.290 nan 0.000 0.553 333 A N -0.513 122.279 122.820 -0.046 0.000 2.067 333 A HA 0.366 4.687 4.320 0.002 0.000 0.219 333 A C 2.561 180.104 177.584 -0.069 0.000 1.158 333 A CA 2.356 54.371 52.037 -0.037 0.000 0.661 333 A CB -0.488 18.502 19.000 -0.017 0.000 0.801 333 A HN 2.322 nan 8.150 nan 0.000 0.452 334 G N -1.232 107.493 108.800 -0.124 0.000 2.985 334 G HA2 0.361 4.322 3.960 0.002 0.000 0.209 334 G HA3 0.361 4.322 3.960 0.002 0.000 0.209 334 G C 0.573 175.349 174.900 -0.206 0.000 1.165 334 G CA 0.575 45.561 45.100 -0.191 0.000 0.776 334 G HN 0.742 nan 8.290 nan 0.000 0.541 335 A N 1.639 124.369 122.820 -0.149 0.000 3.016 335 A HA 0.579 4.899 4.320 0.002 0.000 0.303 335 A C 0.720 178.267 177.584 -0.063 0.000 1.507 335 A CA -0.238 51.724 52.037 -0.124 0.000 1.196 335 A CB -0.570 18.375 19.000 -0.091 0.000 1.169 335 A HN 0.273 nan 8.150 nan 0.000 0.544 336 T N -1.288 113.228 114.554 -0.064 0.000 2.907 336 T HA 0.602 4.953 4.350 0.002 0.000 0.284 336 T C -0.329 174.375 174.700 0.008 0.000 1.004 336 T CA -0.653 61.435 62.100 -0.019 0.000 1.063 336 T CB 1.572 70.432 68.868 -0.013 0.000 0.992 336 T HN 0.214 nan 8.240 nan 0.000 0.483 337 V N 3.412 123.344 119.914 0.030 0.000 2.357 337 V HA 0.702 4.823 4.120 0.002 0.000 0.284 337 V C 0.189 176.322 176.094 0.064 0.000 1.018 337 V CA -0.436 61.898 62.300 0.057 0.000 0.841 337 V CB 0.666 32.522 31.823 0.056 0.000 0.991 337 V HN 1.306 nan 8.190 nan 0.000 0.437 338 S N 4.180 119.932 115.700 0.086 0.000 2.705 338 S HA 0.477 4.948 4.470 0.002 0.000 0.280 338 S C 0.685 175.348 174.600 0.106 0.000 1.174 338 S CA -0.705 57.545 58.200 0.085 0.000 0.823 338 S CB 1.861 65.107 63.200 0.076 0.000 1.162 338 S HN 0.594 nan 8.310 nan 0.000 0.487 339 K N 0.372 120.828 120.400 0.093 0.000 2.211 339 K HA -0.135 4.186 4.320 0.002 0.000 0.204 339 K C 0.115 176.785 176.600 0.117 0.000 1.047 339 K CA 2.033 58.378 56.287 0.097 0.000 0.935 339 K CB -0.893 31.652 32.500 0.075 0.000 0.728 339 K HN 0.675 nan 8.250 nan 0.000 0.452 340 D N 0.486 120.965 120.400 0.132 0.000 2.349 340 D HA 0.035 4.676 4.640 0.002 0.000 0.224 340 D C 0.036 176.498 176.300 0.270 0.000 1.029 340 D CA 0.340 54.444 54.000 0.173 0.000 0.879 340 D CB 0.214 41.114 40.800 0.166 0.000 0.906 340 D HN 0.127 nan 8.370 nan 0.000 0.528 341 R N 0.827 121.477 120.500 0.249 0.000 2.513 341 R HA 0.347 4.688 4.340 0.002 0.000 0.283 341 R C -0.695 175.779 176.300 0.291 0.000 1.535 341 R CA -0.699 55.608 56.100 0.346 0.000 1.315 341 R CB 1.013 31.464 30.300 0.253 0.000 1.163 341 R HN -0.092 nan 8.270 nan 0.000 0.573 342 R N 1.377 122.040 120.500 0.272 0.000 2.623 342 R HA 0.038 4.379 4.340 0.002 0.000 0.271 342 R C 0.126 176.669 176.300 0.405 0.000 1.043 342 R CA 0.377 56.657 56.100 0.299 0.000 1.083 342 R CB 0.490 30.961 30.300 0.285 0.000 0.974 342 R HN 0.230 nan 8.270 nan 0.000 0.436 343 Q N 2.385 122.393 119.800 0.347 0.000 2.342 343 Q HA 0.348 4.689 4.340 0.002 0.000 0.267 343 Q C -0.440 175.732 176.000 0.287 0.000 1.038 343 Q CA -0.746 55.249 55.803 0.319 0.000 0.832 343 Q CB 2.134 31.008 28.738 0.226 0.000 1.323 343 Q HN 0.447 nan 8.270 nan 0.000 0.448 344 L N 1.539 122.940 121.223 0.296 0.000 2.395 344 L HA 0.298 4.639 4.340 0.002 0.000 0.269 344 L C 1.107 178.128 176.870 0.252 0.000 1.133 344 L CA -0.462 54.486 54.840 0.180 0.000 0.812 344 L CB 0.677 42.797 42.059 0.102 0.000 1.125 344 L HN 0.710 nan 8.230 nan 0.000 0.452 345 T N -2.762 111.871 114.554 0.131 0.000 2.788 345 T HA 0.054 4.404 4.350 0.002 0.000 0.287 345 T C 0.777 175.540 174.700 0.104 0.000 1.007 345 T CA -0.767 61.419 62.100 0.143 0.000 1.005 345 T CB 0.927 69.840 68.868 0.075 0.000 1.012 345 T HN 0.514 nan 8.240 nan 0.000 0.530 346 D N 0.986 121.477 120.400 0.151 0.000 2.123 346 D HA -0.114 4.527 4.640 0.002 0.000 0.196 346 D C 2.350 178.625 176.300 -0.042 0.000 0.992 346 D CA 1.788 55.831 54.000 0.071 0.000 0.833 346 D CB -0.819 40.060 40.800 0.133 0.000 0.954 346 D HN 0.750 nan 8.370 nan 0.000 0.455 347 A N 0.755 123.572 122.820 -0.005 0.000 1.902 347 A HA -0.225 4.096 4.320 0.002 0.000 0.217 347 A C 2.162 179.726 177.584 -0.034 0.000 1.181 347 A CA 1.452 53.478 52.037 -0.017 0.000 0.623 347 A CB -0.604 18.395 19.000 -0.002 0.000 0.818 347 A HN 0.217 nan 8.150 nan 0.000 0.443 348 Q N -0.747 119.034 119.800 -0.032 0.000 2.079 348 Q HA -0.068 4.273 4.340 0.002 0.000 0.200 348 Q C 2.401 178.426 176.000 0.041 0.000 0.974 348 Q CA 1.249 57.047 55.803 -0.008 0.000 0.840 348 Q CB -0.375 28.351 28.738 -0.020 0.000 0.898 348 Q HN 0.684 nan 8.270 nan 0.000 0.430 349 A N 1.088 123.822 122.820 -0.143 0.000 1.978 349 A HA -0.130 4.191 4.320 0.002 0.000 0.220 349 A C 2.237 179.785 177.584 -0.061 0.000 1.170 349 A CA 1.508 53.377 52.037 -0.280 0.000 0.636 349 A CB -0.686 17.580 19.000 -1.223 0.000 0.810 349 A HN 0.398 nan 8.150 nan 0.000 0.448 350 A N -0.497 122.278 122.820 -0.075 0.000 2.178 350 A HA -0.066 4.255 4.320 0.002 0.000 0.218 350 A C 1.633 179.201 177.584 -0.028 0.000 1.157 350 A CA 1.338 53.354 52.037 -0.036 0.000 0.689 350 A CB -0.273 18.706 19.000 -0.036 0.000 0.787 350 A HN 0.450 nan 8.150 nan 0.000 0.465 351 E N -1.239 118.937 120.200 -0.041 0.000 2.481 351 E HA -0.040 4.311 4.350 0.002 0.000 0.195 351 E C -0.240 176.185 176.600 -0.292 0.000 1.047 351 E CA 0.548 56.849 56.400 -0.164 0.000 0.867 351 E CB -0.164 29.378 29.700 -0.263 0.000 0.858 351 E HN 0.850 nan 8.360 nan 0.000 0.513 352 Y N 0.730 121.036 120.300 0.009 0.000 2.720 352 Y HA 0.082 4.633 4.550 0.001 0.000 0.277 352 Y C 0.855 176.709 175.900 -0.077 0.000 1.144 352 Y CA -0.525 57.557 58.100 -0.031 0.000 1.221 352 Y CB 0.090 38.576 38.460 0.043 0.000 1.163 352 Y HN -0.161 nan 8.280 nan 0.000 0.537 353 T N -3.345 111.200 114.554 -0.014 0.000 2.860 353 T HA -0.029 4.322 4.350 0.002 0.000 0.299 353 T C 1.336 175.966 174.700 -0.116 0.000 1.045 353 T CA -0.426 61.649 62.100 -0.041 0.000 1.071 353 T CB 1.358 70.193 68.868 -0.055 0.000 0.985 353 T HN 0.483 nan 8.240 nan 0.000 0.537 354 Q N 0.663 120.388 119.800 -0.125 0.000 2.096 354 Q HA -0.179 4.162 4.340 0.002 0.000 0.204 354 Q C 2.406 178.253 176.000 -0.254 0.000 0.982 354 Q CA 1.965 57.631 55.803 -0.228 0.000 0.850 354 Q CB -0.526 28.028 28.738 -0.307 0.000 0.901 354 Q HN 0.851 nan 8.270 nan 0.000 0.422 355 S N -0.160 115.422 115.700 -0.197 0.000 2.359 355 S HA -0.173 4.298 4.470 0.002 0.000 0.224 355 S C 1.772 176.284 174.600 -0.146 0.000 1.035 355 S CA 1.531 59.632 58.200 -0.165 0.000 1.018 355 S CB -0.055 63.074 63.200 -0.119 0.000 0.876 355 S HN 0.361 nan 8.310 nan 0.000 0.448 356 K N 0.169 120.472 120.400 -0.163 0.000 2.062 356 K HA 0.031 4.351 4.320 0.002 0.000 0.205 356 K C 2.105 178.514 176.600 -0.319 0.000 1.051 356 K CA 1.280 57.471 56.287 -0.160 0.000 0.941 356 K CB -0.352 32.069 32.500 -0.132 0.000 0.719 356 K HN 0.293 nan 8.250 nan 0.000 0.440 357 V N 1.764 121.359 119.914 -0.532 0.000 2.453 357 V HA -0.159 3.962 4.120 0.002 0.000 0.247 357 V C 2.033 177.982 176.094 -0.242 0.000 1.048 357 V CA 1.437 63.300 62.300 -0.728 0.000 1.049 357 V CB -0.283 31.221 31.823 -0.531 0.000 0.672 357 V HN 0.252 nan 8.190 nan 0.000 0.457 358 L N -0.724 120.403 121.223 -0.159 0.000 2.585 358 L HA 0.389 4.730 4.340 0.002 0.000 0.226 358 L C 1.658 178.557 176.870 0.049 0.000 1.113 358 L CA 0.608 55.443 54.840 -0.009 0.000 0.876 358 L CB -0.586 41.396 42.059 -0.129 0.000 1.072 358 L HN 0.519 nan 8.230 nan 0.000 0.468 359 G N 2.346 111.139 108.800 -0.011 0.000 2.591 359 G HA2 -0.441 3.520 3.960 0.002 0.000 0.298 359 G HA3 -0.441 3.520 3.960 0.002 0.000 0.298 359 G C 0.417 175.326 174.900 0.014 0.000 1.195 359 G CA 0.577 45.688 45.100 0.017 0.000 0.989 359 G HN 0.532 nan 8.290 nan 0.000 0.551 360 D N -0.257 120.173 120.400 0.050 0.000 2.336 360 D HA 0.184 4.825 4.640 0.002 0.000 0.229 360 D C 0.572 176.936 176.300 0.106 0.000 1.061 360 D CA 0.482 54.510 54.000 0.046 0.000 0.875 360 D CB -0.131 40.692 40.800 0.038 0.000 0.904 360 D HN 0.482 nan 8.370 nan 0.000 0.525 361 W N 1.786 123.025 121.300 -0.101 0.000 2.314 361 W HA 0.482 5.144 4.660 0.002 0.000 0.310 361 W C -0.919 175.493 176.519 -0.179 0.000 1.075 361 W CA -1.075 56.197 57.345 -0.121 0.000 1.253 361 W CB 1.076 30.469 29.460 -0.112 0.000 1.238 361 W HN -0.315 nan 8.180 nan 0.000 0.440 362 T N 9.201 123.494 114.554 -0.435 0.000 2.781 362 T HA 0.265 4.616 4.350 0.002 0.000 0.305 362 T C -2.438 171.696 174.700 -0.943 0.000 1.001 362 T CA -1.264 60.439 62.100 -0.662 0.000 0.950 362 T CB 0.810 69.478 68.868 -0.334 0.000 0.955 362 T HN 0.141 nan 8.240 nan 0.000 0.471 363 P HA 0.186 nan 4.420 nan 0.000 0.266 363 P C -0.143 176.798 177.300 -0.598 0.000 1.215 363 P CA -0.059 62.273 63.100 -1.279 0.000 0.763 363 P CB 0.233 30.797 31.700 -1.894 0.000 0.806 364 T N 1.144 115.640 114.554 -0.096 0.000 2.900 364 T HA 0.671 5.021 4.350 0.002 0.000 0.295 364 T C -0.536 174.304 174.700 0.233 0.000 1.044 364 T CA -0.942 61.211 62.100 0.087 0.000 0.995 364 T CB 0.834 69.704 68.868 0.003 0.000 1.072 364 T HN 0.036 nan 8.240 nan 0.000 0.473 365 L N 2.179 123.490 121.223 0.147 0.000 2.344 365 L HA 0.585 4.926 4.340 0.002 0.000 0.272 365 L C -1.646 175.149 176.870 -0.125 0.000 1.035 365 L CA -2.116 52.715 54.840 -0.015 0.000 0.807 365 L CB 0.671 42.699 42.059 -0.052 0.000 1.237 365 L HN 0.601 nan 8.230 nan 0.000 0.442 366 P HA 0.000 nan 4.420 nan 0.000 0.216 366 P CA 0.000 62.939 63.100 -0.268 0.000 0.800 366 P CB 0.000 31.478 31.700 -0.370 0.000 0.726