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 1jl0_1_B DATA FIRST_RESID 5 DATA SEQUENCE HFFEGTEKLL EVWFSRXXXX XXQGSGDLRT IPRSEWDILL KDVQCSIISV DATA SEQUENCE TKTDKQEAYV LSESSMFVSK RRFILKTCGT TLLLKALVPL LKLARDYSGF DATA SEQUENCE DSIQSFFYSR KNFMKPSHQG YPHRNFQEEI EFLNAIFPNG AGYCMGRMNS DATA SEQUENCE DCWYLYTLDF XXXRVISQPD QTLEILMSEL DPAVMDQFYM KDGVTAKDVT DATA SEQUENCE RESGIRDLIP GSVIDATMFN PCGYSMNGMK SDGTYWTIAI TPEPEFSYVS DATA SEQUENCE FETNLSQTSY DDLIRKVVEV FKPGKFVTTL FVNQSSKCXX XXXXPQKIEG DATA SEQUENCE FKRLDCQSAM FNDYNFVFTS FAKKQQ 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.536 175.328 0.347 0.000 0.993 5 H CA 0.000 56.200 56.048 0.253 0.000 1.023 5 H CB 0.000 29.919 29.762 0.261 0.000 1.292 6 F N 6.046 125.759 119.950 -0.396 0.000 2.641 6 F HA 0.618 5.144 4.527 -0.000 0.000 0.308 6 F C -2.456 172.850 175.800 -0.824 0.000 1.105 6 F CA -0.875 56.609 58.000 -0.859 0.000 0.964 6 F CB 1.383 40.155 39.000 -0.380 0.000 1.294 6 F HN 0.461 nan 8.300 nan 0.000 0.442 7 F N 4.218 122.564 119.950 -2.672 0.000 2.574 7 F HA 0.462 4.989 4.527 -0.000 0.000 0.313 7 F C -1.143 173.631 175.800 -1.711 0.000 1.130 7 F CA -0.593 56.486 58.000 -1.534 0.000 0.936 7 F CB 1.621 40.166 39.000 -0.758 0.000 1.219 7 F HN 0.512 nan 8.300 nan 0.000 0.445 8 E N 3.305 122.498 120.200 -1.678 0.000 1.963 8 E HA 0.359 4.709 4.350 -0.000 0.000 0.274 8 E C 0.892 176.968 176.600 -0.874 0.000 1.061 8 E CA 0.301 56.102 56.400 -1.000 0.000 0.847 8 E CB 0.861 30.190 29.700 -0.618 0.000 1.083 8 E HN 0.789 nan 8.360 nan 0.000 0.402 9 G N 3.257 111.797 108.800 -0.432 0.000 2.448 9 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.218 9 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.218 9 G C 0.590 175.370 174.900 -0.201 0.000 1.135 9 G CA 0.169 45.217 45.100 -0.087 0.000 0.784 9 G HN 0.505 nan 8.290 nan 0.000 0.543 10 T N 2.026 116.246 114.554 -0.557 0.000 2.871 10 T HA 0.235 4.585 4.350 -0.000 0.000 0.296 10 T C 0.094 174.817 174.700 0.038 0.000 0.998 10 T CA 0.467 62.331 62.100 -0.393 0.000 1.162 10 T CB 0.867 69.585 68.868 -0.251 0.000 0.947 10 T HN 0.395 nan 8.240 nan 0.000 0.536 11 E N 2.097 122.378 120.200 0.135 0.000 2.280 11 E HA 0.422 4.772 4.350 -0.000 0.000 0.261 11 E C -0.182 176.496 176.600 0.129 0.000 1.088 11 E CA -0.852 55.631 56.400 0.138 0.000 0.915 11 E CB 1.065 30.849 29.700 0.140 0.000 1.141 11 E HN 0.412 nan 8.360 nan 0.000 0.433 12 K N 1.155 121.614 120.400 0.098 0.000 2.274 12 K HA 0.436 4.756 4.320 -0.000 0.000 0.262 12 K C -1.336 175.289 176.600 0.042 0.000 0.961 12 K CA -0.841 55.485 56.287 0.066 0.000 0.833 12 K CB 1.276 33.870 32.500 0.156 0.000 1.102 12 K HN 0.178 nan 8.250 nan 0.000 0.436 13 L N 4.549 125.724 121.223 -0.079 0.000 2.349 13 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 13 L C -1.765 175.101 176.870 -0.006 0.000 0.996 13 L CA -0.883 53.948 54.840 -0.016 0.000 0.825 13 L CB 1.410 43.478 42.059 0.015 0.000 1.243 13 L HN 0.555 nan 8.230 nan 0.000 0.412 14 L N 4.612 125.881 121.223 0.077 0.000 2.362 14 L HA 0.662 5.002 4.340 -0.000 0.000 0.275 14 L C -0.994 175.879 176.870 0.006 0.000 0.998 14 L CA 0.045 54.942 54.840 0.095 0.000 0.820 14 L CB 1.683 43.887 42.059 0.241 0.000 1.270 14 L HN 0.805 nan 8.230 nan 0.000 0.415 15 E N 4.058 124.234 120.200 -0.040 0.000 2.263 15 E HA 0.669 5.019 4.350 -0.000 0.000 0.268 15 E C -2.023 174.610 176.600 0.054 0.000 0.884 15 E CA -0.669 55.736 56.400 0.010 0.000 0.766 15 E CB 1.931 31.645 29.700 0.023 0.000 1.196 15 E HN 0.498 nan 8.360 nan 0.000 0.416 16 V N 4.062 124.019 119.914 0.072 0.000 2.709 16 V HA 0.471 4.591 4.120 -0.000 0.000 0.308 16 V C -1.239 174.800 176.094 -0.092 0.000 1.062 16 V CA -0.804 61.499 62.300 0.006 0.000 0.901 16 V CB 1.384 33.144 31.823 -0.104 0.000 1.003 16 V HN 0.648 nan 8.190 nan 0.000 0.425 17 W N 3.612 124.787 121.300 -0.209 0.000 2.417 17 W HA 0.767 5.427 4.660 -0.000 0.000 0.315 17 W C -0.493 175.813 176.519 -0.355 0.000 1.045 17 W CA -0.558 56.701 57.345 -0.143 0.000 1.221 17 W CB 1.193 30.652 29.460 -0.002 0.000 1.309 17 W HN 0.364 nan 8.180 nan 0.000 0.453 18 F N 1.905 121.808 119.950 -0.078 0.000 2.457 18 F HA 0.704 5.231 4.527 -0.000 0.000 0.330 18 F C 0.829 176.352 175.800 -0.462 0.000 1.069 18 F CA -0.579 57.194 58.000 -0.379 0.000 1.009 18 F CB 1.648 40.102 39.000 -0.911 0.000 1.276 18 F HN 0.222 nan 8.300 nan 0.000 0.492 19 S N 0.201 115.859 115.700 -0.070 0.000 2.547 19 S HA 0.584 5.054 4.470 -0.000 0.000 0.270 19 S C -1.054 173.775 174.600 0.382 0.000 1.150 19 S CA -1.231 57.041 58.200 0.122 0.000 0.850 19 S CB 2.246 65.493 63.200 0.079 0.000 1.118 19 S HN 0.776 nan 8.310 nan 0.000 0.461 28 G N 0.734 109.475 108.800 -0.098 0.000 2.619 28 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.686 28 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.686 28 G C 0.189 175.007 174.900 -0.136 0.000 1.256 28 G CA 0.172 45.187 45.100 -0.142 0.000 0.826 28 G HN 0.569 nan 8.290 nan 0.000 0.619 29 S N -0.539 115.072 115.700 -0.150 0.000 2.436 29 S HA 0.363 4.833 4.470 -0.000 0.000 0.228 29 S C 2.348 176.862 174.600 -0.142 0.000 1.014 29 S CA 1.554 59.689 58.200 -0.107 0.000 0.950 29 S CB 0.009 63.172 63.200 -0.062 0.000 0.784 29 S HN 2.902 nan 8.310 nan 0.000 0.504 30 G N 0.867 109.467 108.800 -0.334 0.000 2.160 30 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.251 30 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.251 30 G C -0.370 174.472 174.900 -0.096 0.000 1.008 30 G CA 0.316 45.197 45.100 -0.364 0.000 0.724 30 G HN 0.702 nan 8.290 nan 0.000 0.514 31 D N -0.774 119.556 120.400 -0.117 0.000 2.890 31 D HA 0.330 4.970 4.640 -0.000 0.000 0.233 31 D C 1.471 177.859 176.300 0.147 0.000 1.306 31 D CA -0.707 53.376 54.000 0.138 0.000 0.929 31 D CB 0.981 41.841 40.800 0.100 0.000 1.512 31 D HN -0.023 nan 8.370 nan 0.000 0.568 32 L N 2.796 124.215 121.223 0.326 0.000 2.265 32 L HA -0.048 4.292 4.340 -0.000 0.000 0.215 32 L C 2.193 179.222 176.870 0.265 0.000 1.117 32 L CA 0.784 55.801 54.840 0.294 0.000 0.782 32 L CB -0.061 42.232 42.059 0.391 0.000 0.914 32 L HN 0.231 nan 8.230 nan 0.000 0.441 33 R N -0.422 120.217 120.500 0.231 0.000 2.328 33 R HA -0.090 4.250 4.340 -0.000 0.000 0.207 33 R C 2.114 178.495 176.300 0.136 0.000 1.056 33 R CA 1.434 57.666 56.100 0.218 0.000 1.016 33 R CB -0.387 30.018 30.300 0.175 0.000 0.872 33 R HN 0.479 nan 8.270 nan 0.000 0.471 34 T N -1.667 112.926 114.554 0.065 0.000 3.088 34 T HA 0.126 4.476 4.350 -0.000 0.000 0.259 34 T C 0.904 175.511 174.700 -0.155 0.000 1.122 34 T CA 0.027 62.124 62.100 -0.004 0.000 1.095 34 T CB -0.085 68.791 68.868 0.013 0.000 0.930 34 T HN 0.013 nan 8.240 nan 0.000 0.508 35 I N 3.390 123.811 120.570 -0.248 0.000 2.587 35 I HA 0.183 4.353 4.170 -0.000 0.000 0.284 35 I C -2.172 173.597 176.117 -0.579 0.000 1.134 35 I CA -2.155 58.706 61.300 -0.732 0.000 1.410 35 I CB 0.462 37.952 38.000 -0.849 0.000 1.392 35 I HN 0.042 nan 8.210 nan 0.000 0.545 36 P HA 0.034 nan 4.420 nan 0.000 0.269 36 P C 0.352 177.514 177.300 -0.231 0.000 1.215 36 P CA -0.391 62.509 63.100 -0.333 0.000 0.780 36 P CB 0.609 32.127 31.700 -0.303 0.000 0.898 37 R N 2.809 123.321 120.500 0.020 0.000 2.105 37 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 37 R C 1.895 178.242 176.300 0.078 0.000 1.135 37 R CA 2.570 58.775 56.100 0.174 0.000 0.967 37 R CB -1.497 28.903 30.300 0.167 0.000 0.861 37 R HN 0.540 nan 8.270 nan 0.000 0.442 38 S N 0.071 115.766 115.700 -0.007 0.000 2.383 38 S HA -0.129 4.341 4.470 -0.000 0.000 0.229 38 S C 1.608 176.176 174.600 -0.052 0.000 1.030 38 S CA 1.161 59.352 58.200 -0.015 0.000 1.002 38 S CB -0.320 62.867 63.200 -0.022 0.000 0.829 38 S HN 0.379 nan 8.310 nan 0.000 0.467 39 E N 0.680 120.773 120.200 -0.178 0.000 2.107 39 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 39 E C 1.681 178.168 176.600 -0.188 0.000 0.982 39 E CA 0.788 57.035 56.400 -0.254 0.000 0.809 39 E CB -0.357 29.044 29.700 -0.499 0.000 0.756 39 E HN 0.800 nan 8.360 nan 0.000 0.459 40 W N 1.775 123.018 121.300 -0.095 0.000 2.388 40 W HA -0.137 4.522 4.660 -0.000 0.000 0.294 40 W C 1.958 178.438 176.519 -0.065 0.000 1.212 40 W CA 0.331 57.615 57.345 -0.103 0.000 1.271 40 W CB -0.017 29.335 29.460 -0.180 0.000 1.126 40 W HN 0.012 nan 8.180 nan 0.000 0.535 41 D N 0.469 120.976 120.400 0.178 0.000 2.123 41 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 41 D C 1.999 178.347 176.300 0.081 0.000 0.992 41 D CA 1.498 55.564 54.000 0.109 0.000 0.833 41 D CB -0.594 40.253 40.800 0.079 0.000 0.954 41 D HN 0.191 nan 8.370 nan 0.000 0.455 42 I N 0.554 121.158 120.570 0.057 0.000 2.202 42 I HA -0.210 3.959 4.170 -0.000 0.000 0.242 42 I C 2.579 178.731 176.117 0.059 0.000 1.091 42 I CA 0.499 61.824 61.300 0.041 0.000 1.368 42 I CB -0.171 37.837 38.000 0.014 0.000 1.058 42 I HN -0.020 nan 8.210 nan 0.000 0.410 43 L N 0.610 121.881 121.223 0.079 0.000 2.042 43 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 43 L C 2.402 179.346 176.870 0.124 0.000 1.076 43 L CA 1.710 56.617 54.840 0.111 0.000 0.749 43 L CB -0.136 42.026 42.059 0.173 0.000 0.893 43 L HN 0.172 nan 8.230 nan 0.000 0.432 44 L N -0.362 120.940 121.223 0.132 0.000 2.109 44 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 44 L C 2.650 179.562 176.870 0.070 0.000 1.086 44 L CA 1.271 56.169 54.840 0.098 0.000 0.760 44 L CB -0.533 41.573 42.059 0.078 0.000 0.910 44 L HN 0.285 nan 8.230 nan 0.000 0.437 45 K N 0.255 120.694 120.400 0.064 0.000 2.097 45 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 45 K C 1.430 178.058 176.600 0.046 0.000 1.049 45 K CA 1.590 57.906 56.287 0.049 0.000 0.933 45 K CB 0.038 32.564 32.500 0.044 0.000 0.717 45 K HN 0.212 nan 8.250 nan 0.000 0.442 46 D N 0.242 120.673 120.400 0.052 0.000 2.309 46 D HA -0.105 4.535 4.640 -0.000 0.000 0.212 46 D C 1.220 177.550 176.300 0.051 0.000 0.968 46 D CA 1.081 55.111 54.000 0.049 0.000 0.882 46 D CB 0.319 41.151 40.800 0.053 0.000 0.918 46 D HN 0.248 nan 8.370 nan 0.000 0.503 47 V N -2.578 117.368 119.914 0.055 0.000 3.121 47 V HA 0.251 4.370 4.120 -0.000 0.000 0.344 47 V C 0.020 176.135 176.094 0.035 0.000 1.390 47 V CA -0.462 61.866 62.300 0.048 0.000 1.177 47 V CB -0.531 31.328 31.823 0.060 0.000 1.163 47 V HN 0.008 nan 8.190 nan 0.000 0.484 48 Q N -1.054 118.767 119.800 0.034 0.000 2.478 48 Q HA -0.184 4.156 4.340 -0.000 0.000 0.286 48 Q C -0.054 175.962 176.000 0.027 0.000 1.299 48 Q CA 0.822 56.642 55.803 0.028 0.000 0.826 48 Q CB -2.163 26.588 28.738 0.022 0.000 1.199 48 Q HN 0.824 nan 8.270 nan 0.000 0.451 49 C N -0.041 119.279 119.300 0.033 0.000 2.994 49 C HA 0.872 5.332 4.460 -0.000 0.000 0.304 49 C C 0.237 175.249 174.990 0.036 0.000 1.273 49 C CA 0.023 59.059 59.018 0.030 0.000 1.537 49 C CB 2.191 29.947 27.740 0.027 0.000 2.001 49 C HN 0.587 nan 8.230 nan 0.000 0.471 50 S N 0.268 115.989 115.700 0.034 0.000 2.579 50 S HA 0.770 5.240 4.470 -0.000 0.000 0.272 50 S C -1.282 173.344 174.600 0.042 0.000 1.141 50 S CA -0.636 57.589 58.200 0.042 0.000 0.843 50 S CB 0.692 63.919 63.200 0.045 0.000 1.122 50 S HN 0.592 nan 8.310 nan 0.000 0.468 51 I N 1.985 122.586 120.570 0.051 0.000 2.371 51 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 51 I C 0.690 176.840 176.117 0.056 0.000 1.028 51 I CA -0.545 60.795 61.300 0.066 0.000 1.345 51 I CB 0.797 38.871 38.000 0.123 0.000 1.407 51 I HN 0.689 nan 8.210 nan 0.000 0.501 52 I N 3.673 124.267 120.570 0.040 0.000 2.628 52 I HA -0.002 4.168 4.170 -0.000 0.000 0.255 52 I C 0.711 176.812 176.117 -0.027 0.000 1.119 52 I CA 0.616 61.924 61.300 0.012 0.000 1.448 52 I CB 0.164 38.169 38.000 0.010 0.000 1.133 52 I HN 0.700 nan 8.210 nan 0.000 0.438 53 S N -0.464 115.209 115.700 -0.046 0.000 2.588 53 S HA 0.692 5.162 4.470 -0.000 0.000 0.269 53 S C -0.955 173.552 174.600 -0.154 0.000 1.157 53 S CA -0.737 57.407 58.200 -0.093 0.000 0.824 53 S CB 2.513 65.638 63.200 -0.124 0.000 1.126 53 S HN -0.162 nan 8.310 nan 0.000 0.464 54 V N 1.050 120.832 119.914 -0.219 0.000 2.686 54 V HA 0.748 4.868 4.120 -0.000 0.000 0.306 54 V C -0.699 175.201 176.094 -0.322 0.000 1.065 54 V CA -0.423 61.626 62.300 -0.419 0.000 0.894 54 V CB 1.963 33.498 31.823 -0.480 0.000 1.004 54 V HN 1.066 nan 8.190 nan 0.000 0.424 55 T N 4.524 118.864 114.554 -0.355 0.000 2.881 55 T HA 0.550 4.900 4.350 -0.000 0.000 0.290 55 T C -0.690 173.883 174.700 -0.210 0.000 1.000 55 T CA -0.770 61.197 62.100 -0.222 0.000 0.978 55 T CB 1.516 70.283 68.868 -0.168 0.000 0.997 55 T HN 0.623 nan 8.240 nan 0.000 0.443 56 K N 1.848 122.168 120.400 -0.134 0.000 2.259 56 K HA 0.782 5.102 4.320 -0.000 0.000 0.249 56 K C -0.079 176.504 176.600 -0.028 0.000 0.942 56 K CA -0.959 55.277 56.287 -0.086 0.000 0.816 56 K CB 2.006 34.461 32.500 -0.075 0.000 1.155 56 K HN 0.728 nan 8.250 nan 0.000 0.428 57 T N -2.911 111.646 114.554 0.005 0.000 2.888 57 T HA 0.241 4.591 4.350 -0.000 0.000 0.288 57 T C 0.361 175.085 174.700 0.040 0.000 1.063 57 T CA -0.818 61.300 62.100 0.030 0.000 1.010 57 T CB 1.206 70.106 68.868 0.054 0.000 1.214 57 T HN 0.362 nan 8.240 nan 0.000 0.533 58 D N 0.070 120.498 120.400 0.047 0.000 2.218 58 D HA -0.029 4.611 4.640 -0.000 0.000 0.204 58 D C 1.545 177.884 176.300 0.065 0.000 0.976 58 D CA 1.149 55.180 54.000 0.052 0.000 0.853 58 D CB 0.204 41.034 40.800 0.050 0.000 0.939 58 D HN 0.556 nan 8.370 nan 0.000 0.481 59 K N -0.284 120.160 120.400 0.074 0.000 2.308 59 K HA 0.067 4.387 4.320 -0.000 0.000 0.197 59 K C 0.976 177.630 176.600 0.090 0.000 1.049 59 K CA 0.243 56.581 56.287 0.085 0.000 0.991 59 K CB 0.594 33.149 32.500 0.092 0.000 0.836 59 K HN 0.235 nan 8.250 nan 0.000 0.500 60 Q N 0.273 120.126 119.800 0.088 0.000 2.522 60 Q HA 0.328 4.668 4.340 -0.000 0.000 0.285 60 Q C -1.752 174.290 176.000 0.070 0.000 0.982 60 Q CA -0.948 54.913 55.803 0.095 0.000 0.805 60 Q CB 1.605 30.414 28.738 0.119 0.000 1.457 60 Q HN -0.102 nan 8.270 nan 0.000 0.394 61 E N 0.427 120.662 120.200 0.058 0.000 2.171 61 E HA 0.693 5.043 4.350 -0.000 0.000 0.271 61 E C -1.287 175.225 176.600 -0.146 0.000 0.916 61 E CA -0.964 55.395 56.400 -0.068 0.000 0.774 61 E CB 2.073 31.756 29.700 -0.028 0.000 1.128 61 E HN 0.621 nan 8.360 nan 0.000 0.403 62 A N 3.210 125.818 122.820 -0.353 0.000 2.330 62 A HA 0.623 4.943 4.320 -0.000 0.000 0.327 62 A C -1.555 175.613 177.584 -0.694 0.000 1.155 62 A CA -0.546 51.143 52.037 -0.581 0.000 0.803 62 A CB 0.459 19.218 19.000 -0.402 0.000 1.208 62 A HN 0.555 nan 8.150 nan 0.000 0.477 63 Y N 1.064 120.981 120.300 -0.639 0.000 2.350 63 Y HA 0.471 5.021 4.550 -0.000 0.000 0.338 63 Y C -0.019 175.645 175.900 -0.394 0.000 0.961 63 Y CA -0.847 56.998 58.100 -0.426 0.000 1.100 63 Y CB 2.098 40.324 38.460 -0.390 0.000 1.179 63 Y HN 0.385 nan 8.280 nan 0.000 0.454 64 V N 5.560 125.392 119.914 -0.136 0.000 2.432 64 V HA 0.353 4.473 4.120 -0.000 0.000 0.275 64 V C 0.069 176.153 176.094 -0.017 0.000 1.043 64 V CA -0.610 61.627 62.300 -0.104 0.000 0.925 64 V CB 0.696 32.447 31.823 -0.120 0.000 0.985 64 V HN 0.608 nan 8.190 nan 0.000 0.466 65 L N 3.555 124.782 121.223 0.006 0.000 2.365 65 L HA 0.438 4.778 4.340 -0.000 0.000 0.267 65 L C 1.666 178.597 176.870 0.102 0.000 1.033 65 L CA -0.396 54.464 54.840 0.033 0.000 0.802 65 L CB 1.721 43.773 42.059 -0.012 0.000 1.267 65 L HN 0.759 nan 8.230 nan 0.000 0.457 66 S N -0.092 115.655 115.700 0.078 0.000 2.343 66 S HA -0.116 4.354 4.470 -0.000 0.000 0.219 66 S C 0.561 175.095 174.600 -0.110 0.000 1.033 66 S CA 0.779 59.020 58.200 0.068 0.000 1.014 66 S CB -0.306 62.920 63.200 0.044 0.000 0.915 66 S HN 0.665 nan 8.310 nan 0.000 0.435 67 E N 1.912 122.079 120.200 -0.056 0.000 2.267 67 E HA 0.579 4.929 4.350 -0.000 0.000 0.241 67 E C -1.128 175.468 176.600 -0.006 0.000 0.950 67 E CA -0.391 55.986 56.400 -0.039 0.000 0.776 67 E CB 0.739 30.454 29.700 0.025 0.000 1.207 67 E HN 0.550 nan 8.360 nan 0.000 0.436 68 S N 0.552 116.275 115.700 0.038 0.000 2.539 68 S HA 0.074 4.544 4.470 -0.000 0.000 0.280 68 S C -0.714 173.876 174.600 -0.017 0.000 0.679 68 S CA -0.896 57.315 58.200 0.018 0.000 1.358 68 S CB -0.140 63.062 63.200 0.003 0.000 1.669 68 S HN 0.566 nan 8.310 nan 0.000 0.458 69 S N 0.267 115.936 115.700 -0.051 0.000 2.588 69 S HA 0.862 5.332 4.470 -0.000 0.000 0.269 69 S C -1.075 173.378 174.600 -0.245 0.000 1.157 69 S CA -0.865 57.240 58.200 -0.158 0.000 0.824 69 S CB 2.038 65.168 63.200 -0.117 0.000 1.126 69 S HN 1.555 nan 8.310 nan 0.000 0.464 70 M N 1.594 120.925 119.600 -0.448 0.000 2.322 70 M HA 0.675 5.155 4.480 -0.000 0.000 0.286 70 M C -2.472 173.429 176.300 -0.664 0.000 1.111 70 M CA -0.479 54.502 55.300 -0.532 0.000 0.941 70 M CB 1.432 33.674 32.600 -0.597 0.000 1.671 70 M HN 0.769 nan 8.290 nan 0.000 0.470 71 F N 3.806 123.464 119.950 -0.487 0.000 2.518 71 F HA 0.680 5.207 4.527 -0.000 0.000 0.323 71 F C -0.720 174.865 175.800 -0.358 0.000 1.129 71 F CA -0.743 57.035 58.000 -0.371 0.000 0.920 71 F CB 2.168 40.846 39.000 -0.536 0.000 1.160 71 F HN 0.188 nan 8.300 nan 0.000 0.440 72 V N 2.958 122.883 119.914 0.018 0.000 2.444 72 V HA 0.598 4.718 4.120 -0.000 0.000 0.294 72 V C -0.355 175.816 176.094 0.127 0.000 1.022 72 V CA -0.619 61.741 62.300 0.101 0.000 0.850 72 V CB 1.417 33.345 31.823 0.175 0.000 0.992 72 V HN 0.858 nan 8.190 nan 0.000 0.426 73 S N 3.764 119.526 115.700 0.104 0.000 2.801 73 S HA 0.517 4.987 4.470 -0.000 0.000 0.312 73 S C 0.995 175.685 174.600 0.149 0.000 1.112 73 S CA -0.580 57.675 58.200 0.091 0.000 0.943 73 S CB 1.765 64.969 63.200 0.007 0.000 1.269 73 S HN 0.554 nan 8.310 nan 0.000 0.558 74 K N 0.195 120.684 120.400 0.149 0.000 2.063 74 K HA -0.005 4.315 4.320 -0.000 0.000 0.208 74 K C 1.634 178.409 176.600 0.292 0.000 1.048 74 K CA 1.356 57.773 56.287 0.217 0.000 0.928 74 K CB -0.100 32.519 32.500 0.197 0.000 0.713 74 K HN 0.613 nan 8.250 nan 0.000 0.442 75 R N -1.217 119.385 120.500 0.170 0.000 2.521 75 R HA 0.186 4.526 4.340 -0.000 0.000 0.289 75 R C 0.124 176.430 176.300 0.010 0.000 0.936 75 R CA -0.285 55.868 56.100 0.087 0.000 1.089 75 R CB 0.926 31.296 30.300 0.117 0.000 1.348 75 R HN -0.080 nan 8.270 nan 0.000 0.536 76 R N 0.903 121.308 120.500 -0.158 0.000 2.514 76 R HA 0.330 4.670 4.340 -0.000 0.000 0.301 76 R C -1.650 174.610 176.300 -0.067 0.000 0.962 76 R CA -0.472 55.359 56.100 -0.449 0.000 0.882 76 R CB 1.071 30.680 30.300 -1.152 0.000 1.143 76 R HN -0.118 nan 8.270 nan 0.000 0.452 77 F N 5.603 125.470 119.950 -0.138 0.000 2.529 77 F HA 0.552 5.079 4.527 -0.000 0.000 0.320 77 F C -1.270 174.482 175.800 -0.081 0.000 1.118 77 F CA -0.745 57.250 58.000 -0.008 0.000 0.915 77 F CB 1.150 40.294 39.000 0.240 0.000 1.161 77 F HN 0.348 nan 8.300 nan 0.000 0.445 78 I N 7.226 127.321 120.570 -0.791 0.000 2.466 78 I HA 0.420 4.590 4.170 -0.000 0.000 0.289 78 I C -1.697 173.948 176.117 -0.787 0.000 1.026 78 I CA -1.024 59.930 61.300 -0.576 0.000 1.078 78 I CB 2.036 39.804 38.000 -0.386 0.000 1.249 78 I HN 0.449 nan 8.210 nan 0.000 0.429 79 L N 7.334 128.275 121.223 -0.470 0.000 2.409 79 L HA 0.536 4.876 4.340 -0.000 0.000 0.272 79 L C -1.135 175.693 176.870 -0.071 0.000 0.980 79 L CA -0.360 54.305 54.840 -0.291 0.000 0.826 79 L CB 1.595 43.606 42.059 -0.080 0.000 1.268 79 L HN 0.502 nan 8.230 nan 0.000 0.407 80 K N 3.077 123.448 120.400 -0.049 0.000 2.545 80 K HA 0.715 5.035 4.320 -0.000 0.000 0.252 80 K C -1.092 175.520 176.600 0.020 0.000 0.948 80 K CA -0.331 55.965 56.287 0.016 0.000 0.827 80 K CB 1.348 33.872 32.500 0.040 0.000 1.128 80 K HN 0.814 nan 8.250 nan 0.000 0.429 81 T N -0.538 114.038 114.554 0.036 0.000 2.916 81 T HA 0.693 5.043 4.350 -0.000 0.000 0.292 81 T C 0.362 175.071 174.700 0.014 0.000 1.064 81 T CA -0.809 61.304 62.100 0.021 0.000 1.011 81 T CB 1.020 69.894 68.868 0.010 0.000 1.152 81 T HN 0.764 nan 8.240 nan 0.000 0.510 82 C N -0.546 118.750 119.300 -0.007 0.000 3.292 82 C HA 1.048 5.508 4.460 -0.000 0.000 0.369 82 C C 1.631 176.491 174.990 -0.216 0.000 2.360 82 C CA 0.149 59.121 59.018 -0.077 0.000 1.526 82 C CB 0.450 28.188 27.740 -0.003 0.000 2.784 82 C HN 1.891 nan 8.230 nan 0.000 0.490 83 G N 0.991 109.454 108.800 -0.562 0.000 2.596 83 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.295 83 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.295 83 G C 0.558 175.181 174.900 -0.463 0.000 1.240 83 G CA 1.875 46.521 45.100 -0.755 0.000 0.985 83 G HN 2.281 nan 8.290 nan 0.000 0.555 84 T N -2.118 112.270 114.554 -0.277 0.000 3.176 84 T HA 0.478 4.828 4.350 -0.000 0.000 0.263 84 T C 0.806 175.417 174.700 -0.149 0.000 1.021 84 T CA 1.065 63.036 62.100 -0.215 0.000 0.905 84 T CB 0.014 68.806 68.868 -0.126 0.000 1.057 84 T HN 0.791 nan 8.240 nan 0.000 0.558 85 T N 3.520 117.991 114.554 -0.138 0.000 2.867 85 T HA 0.204 4.554 4.350 -0.000 0.000 0.297 85 T C 0.484 175.107 174.700 -0.129 0.000 0.989 85 T CA -0.053 61.995 62.100 -0.088 0.000 1.159 85 T CB 0.128 68.963 68.868 -0.055 0.000 0.928 85 T HN 0.380 nan 8.240 nan 0.000 0.538 86 L N 5.152 126.350 121.223 -0.043 0.000 2.480 86 L HA 0.230 4.570 4.340 -0.000 0.000 0.243 86 L C 1.871 178.784 176.870 0.072 0.000 1.315 86 L CA -0.185 54.678 54.840 0.038 0.000 1.231 86 L CB -0.527 41.570 42.059 0.064 0.000 1.444 86 L HN 0.681 nan 8.230 nan 0.000 0.409 87 L N 1.136 122.364 121.223 0.009 0.000 2.021 87 L HA -0.269 4.071 4.340 -0.000 0.000 0.215 87 L C 2.260 179.225 176.870 0.159 0.000 1.074 87 L CA 1.815 56.716 54.840 0.102 0.000 0.760 87 L CB -0.013 42.115 42.059 0.116 0.000 0.889 87 L HN 0.542 nan 8.230 nan 0.000 0.433 88 L N -0.455 120.875 121.223 0.180 0.000 2.261 88 L HA -0.241 4.099 4.340 -0.000 0.000 0.216 88 L C 2.419 179.291 176.870 0.002 0.000 1.114 88 L CA 1.146 55.957 54.840 -0.049 0.000 0.777 88 L CB -0.478 41.267 42.059 -0.524 0.000 0.910 88 L HN 0.287 nan 8.230 nan 0.000 0.440 89 K N -0.130 120.255 120.400 -0.025 0.000 2.439 89 K HA -0.024 4.296 4.320 -0.000 0.000 0.197 89 K C 1.797 178.480 176.600 0.139 0.000 1.041 89 K CA 0.861 57.201 56.287 0.088 0.000 0.970 89 K CB 0.027 32.556 32.500 0.048 0.000 0.773 89 K HN 0.270 nan 8.250 nan 0.000 0.479 90 A N 0.620 123.526 122.820 0.143 0.000 2.267 90 A HA 0.028 4.348 4.320 -0.000 0.000 0.213 90 A C 1.748 179.440 177.584 0.181 0.000 1.192 90 A CA 0.052 52.183 52.037 0.155 0.000 0.851 90 A CB -0.045 19.056 19.000 0.168 0.000 0.881 90 A HN 0.156 nan 8.150 nan 0.000 0.494 91 L N -0.021 121.330 121.223 0.213 0.000 1.976 91 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 91 L C 2.312 179.290 176.870 0.181 0.000 1.071 91 L CA 2.115 57.104 54.840 0.248 0.000 0.746 91 L CB -0.733 41.507 42.059 0.303 0.000 0.890 91 L HN 0.145 nan 8.230 nan 0.000 0.432 92 V N 0.392 120.373 119.914 0.112 0.000 2.332 92 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 92 V C -0.041 176.090 176.094 0.061 0.000 1.055 92 V CA 2.257 64.585 62.300 0.047 0.000 1.038 92 V CB -1.759 30.055 31.823 -0.014 0.000 0.651 92 V HN 0.364 nan 8.190 nan 0.000 0.450 93 P HA -0.145 nan 4.420 nan 0.000 0.216 93 P C 1.891 179.212 177.300 0.035 0.000 1.150 93 P CA 1.121 64.248 63.100 0.046 0.000 0.837 93 P CB -0.051 31.685 31.700 0.059 0.000 0.786 94 L N -0.829 120.434 121.223 0.067 0.000 2.017 94 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 94 L C 2.082 178.983 176.870 0.051 0.000 1.073 94 L CA 1.835 56.690 54.840 0.026 0.000 0.745 94 L CB -1.334 40.746 42.059 0.035 0.000 0.894 94 L HN -0.128 nan 8.230 nan 0.000 0.432 95 L N -0.351 120.965 121.223 0.156 0.000 2.131 95 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 95 L C 2.668 179.590 176.870 0.087 0.000 1.092 95 L CA 1.749 56.716 54.840 0.212 0.000 0.759 95 L CB -0.735 41.472 42.059 0.246 0.000 0.903 95 L HN 0.388 nan 8.230 nan 0.000 0.435 96 K N 0.837 121.261 120.400 0.039 0.000 2.025 96 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 96 K C 2.184 178.768 176.600 -0.028 0.000 1.049 96 K CA 1.091 57.379 56.287 0.000 0.000 0.933 96 K CB -0.029 32.466 32.500 -0.009 0.000 0.714 96 K HN 0.207 nan 8.250 nan 0.000 0.438 97 L N 0.597 121.793 121.223 -0.045 0.000 2.042 97 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 97 L C 2.651 179.489 176.870 -0.054 0.000 1.076 97 L CA 1.311 56.124 54.840 -0.045 0.000 0.749 97 L CB -0.588 41.331 42.059 -0.233 0.000 0.893 97 L HN 0.313 nan 8.230 nan 0.000 0.432 98 A N -0.110 122.622 122.820 -0.145 0.000 1.933 98 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 98 A C 2.451 179.968 177.584 -0.110 0.000 1.175 98 A CA 1.764 53.667 52.037 -0.223 0.000 0.628 98 A CB -0.530 18.073 19.000 -0.661 0.000 0.814 98 A HN 0.363 nan 8.150 nan 0.000 0.444 99 R N -0.456 120.014 120.500 -0.050 0.000 2.057 99 R HA -0.128 4.212 4.340 -0.000 0.000 0.229 99 R C 1.468 177.712 176.300 -0.094 0.000 1.136 99 R CA 1.706 57.789 56.100 -0.028 0.000 0.952 99 R CB -0.344 29.962 30.300 0.010 0.000 0.848 99 R HN 0.411 nan 8.270 nan 0.000 0.430 100 D N -0.411 119.915 120.400 -0.122 0.000 2.084 100 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 100 D C 1.792 177.901 176.300 -0.319 0.000 0.990 100 D CA 1.555 55.412 54.000 -0.238 0.000 0.826 100 D CB -0.385 40.222 40.800 -0.323 0.000 0.971 100 D HN 0.332 nan 8.370 nan 0.000 0.453 101 Y N 0.531 120.726 120.300 -0.174 0.000 2.231 101 Y HA 0.035 4.585 4.550 -0.000 0.000 0.294 101 Y C 2.568 178.337 175.900 -0.218 0.000 1.120 101 Y CA 0.907 58.898 58.100 -0.182 0.000 1.141 101 Y CB 0.120 38.459 38.460 -0.200 0.000 1.022 101 Y HN -0.138 nan 8.280 nan 0.000 0.523 102 S N -1.514 114.102 115.700 -0.140 0.000 2.517 102 S HA 0.203 4.673 4.470 -0.000 0.000 0.214 102 S C 1.638 175.878 174.600 -0.600 0.000 0.991 102 S CA 0.601 58.545 58.200 -0.426 0.000 0.906 102 S CB 0.246 63.080 63.200 -0.611 0.000 0.789 102 S HN 0.662 nan 8.310 nan 0.000 0.513 103 G N 1.436 110.027 108.800 -0.348 0.000 2.148 103 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.254 103 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.254 103 G C -0.016 174.802 174.900 -0.137 0.000 0.981 103 G CA -0.349 44.612 45.100 -0.231 0.000 0.670 103 G HN 0.522 nan 8.290 nan 0.000 0.528 104 F N 1.771 121.713 119.950 -0.014 0.000 2.444 104 F HA 0.344 4.870 4.527 -0.001 0.000 0.360 104 F C 1.367 177.224 175.800 0.095 0.000 1.106 104 F CA -0.162 57.869 58.000 0.052 0.000 1.170 104 F CB 0.890 39.887 39.000 -0.005 0.000 1.113 104 F HN 0.226 nan 8.300 nan 0.000 0.521 105 D N 0.408 120.998 120.400 0.316 0.000 2.433 105 D HA 0.045 4.685 4.640 -0.000 0.000 0.211 105 D C -0.054 176.388 176.300 0.236 0.000 1.114 105 D CA 0.106 54.240 54.000 0.224 0.000 0.837 105 D CB 0.308 41.191 40.800 0.138 0.000 0.984 105 D HN 0.367 nan 8.370 nan 0.000 0.505 106 S N -0.312 115.557 115.700 0.282 0.000 2.564 106 S HA 0.664 5.134 4.470 -0.000 0.000 0.274 106 S C -0.717 173.995 174.600 0.185 0.000 1.124 106 S CA -0.947 57.373 58.200 0.201 0.000 0.869 106 S CB 1.829 65.095 63.200 0.110 0.000 1.105 106 S HN 0.103 nan 8.310 nan 0.000 0.472 107 I N 1.989 122.606 120.570 0.080 0.000 2.354 107 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 107 I C 1.290 177.279 176.117 -0.213 0.000 0.989 107 I CA -0.546 60.733 61.300 -0.035 0.000 1.188 107 I CB 1.909 39.929 38.000 0.034 0.000 1.342 107 I HN 0.903 nan 8.210 nan 0.000 0.457 108 Q N 4.267 123.963 119.800 -0.174 0.000 2.165 108 Q HA 0.026 4.366 4.340 -0.000 0.000 0.197 108 Q C 0.052 175.944 176.000 -0.180 0.000 0.952 108 Q CA 0.726 56.374 55.803 -0.258 0.000 0.848 108 Q CB 0.550 29.242 28.738 -0.076 0.000 0.931 108 Q HN 0.804 nan 8.270 nan 0.000 0.470 109 S N -1.196 114.518 115.700 0.023 0.000 2.537 109 S HA 0.597 5.067 4.470 -0.000 0.000 0.270 109 S C -1.280 173.339 174.600 0.031 0.000 1.142 109 S CA -0.942 57.277 58.200 0.031 0.000 0.870 109 S CB 1.531 64.725 63.200 -0.011 0.000 1.112 109 S HN 0.274 nan 8.310 nan 0.000 0.466 110 F N 1.799 121.449 119.950 -0.500 0.000 2.574 110 F HA 0.793 5.321 4.527 0.001 0.000 0.313 110 F C -2.384 172.980 175.800 -0.728 0.000 1.130 110 F CA -0.923 56.837 58.000 -0.400 0.000 0.936 110 F CB 1.308 40.104 39.000 -0.341 0.000 1.219 110 F HN 0.677 nan 8.300 nan 0.000 0.445 111 F N 6.324 125.962 119.950 -0.519 0.000 2.573 111 F HA 0.380 4.907 4.527 0.001 0.000 0.316 111 F C -1.617 173.974 175.800 -0.347 0.000 1.148 111 F CA -1.022 56.798 58.000 -0.301 0.000 0.940 111 F CB 1.591 40.412 39.000 -0.298 0.000 1.214 111 F HN 0.421 nan 8.300 nan 0.000 0.448 112 Y N 3.123 123.440 120.300 0.029 0.000 2.338 112 Y HA 0.705 5.255 4.550 -0.000 0.000 0.333 112 Y C -0.689 175.275 175.900 0.107 0.000 0.968 112 Y CA -0.808 57.340 58.100 0.081 0.000 1.123 112 Y CB 1.532 40.139 38.460 0.246 0.000 1.165 112 Y HN 0.647 nan 8.280 nan 0.000 0.452 113 S N 6.133 121.421 115.700 -0.686 0.000 2.607 113 S HA 0.974 5.444 4.470 -0.000 0.000 0.273 113 S C -1.310 172.902 174.600 -0.647 0.000 1.148 113 S CA -1.134 56.653 58.200 -0.689 0.000 0.833 113 S CB 2.835 65.778 63.200 -0.429 0.000 1.130 113 S HN 1.014 nan 8.310 nan 0.000 0.470 114 R N -0.025 120.076 120.500 -0.665 0.000 2.739 114 R HA 0.496 4.836 4.340 -0.000 0.000 0.266 114 R C -1.657 174.466 176.300 -0.295 0.000 1.044 114 R CA -1.066 54.830 56.100 -0.341 0.000 0.885 114 R CB 1.001 31.086 30.300 -0.357 0.000 1.260 114 R HN 0.744 nan 8.270 nan 0.000 0.477 115 K N 1.468 121.868 120.400 0.000 0.000 2.107 115 K HA 0.156 4.476 4.320 -0.000 0.000 0.251 115 K C -0.254 176.241 176.600 -0.176 0.000 1.012 115 K CA -0.640 55.690 56.287 0.073 0.000 0.920 115 K CB 0.615 33.261 32.500 0.244 0.000 1.033 115 K HN 0.771 nan 8.250 nan 0.000 0.478 116 N N 1.972 120.596 118.700 -0.127 0.000 2.454 116 N HA -0.045 4.695 4.740 -0.000 0.000 0.254 116 N C -0.629 174.832 175.510 -0.081 0.000 1.228 116 N CA 0.336 53.330 53.050 -0.093 0.000 0.900 116 N CB 0.176 38.660 38.487 -0.004 0.000 1.089 116 N HN 0.293 nan 8.380 nan 0.000 0.449 117 F N 0.492 120.479 119.950 0.062 0.000 2.406 117 F HA 0.181 4.708 4.527 -0.000 0.000 0.327 117 F C 2.181 177.971 175.800 -0.016 0.000 1.153 117 F CA -0.895 57.101 58.000 -0.008 0.000 1.218 117 F CB 0.816 39.803 39.000 -0.021 0.000 1.215 117 F HN 0.290 nan 8.300 nan 0.000 0.570 118 M N 0.579 120.302 119.600 0.205 0.000 2.200 118 M HA -0.044 4.436 4.480 -0.000 0.000 0.265 118 M C 0.276 176.514 176.300 -0.104 0.000 1.066 118 M CA 1.555 56.909 55.300 0.090 0.000 1.127 118 M CB 0.043 32.766 32.600 0.205 0.000 1.379 118 M HN 0.246 nan 8.290 nan 0.000 0.420 119 K N -0.226 120.046 120.400 -0.215 0.000 2.679 119 K HA 0.290 4.610 4.320 -0.000 0.000 0.188 119 K C -2.283 174.155 176.600 -0.269 0.000 1.055 119 K CA -1.527 54.451 56.287 -0.514 0.000 1.006 119 K CB 0.776 32.449 32.500 -1.378 0.000 1.317 119 K HN -0.120 nan 8.250 nan 0.000 0.584 120 P HA -0.201 nan 4.420 nan 0.000 0.216 120 P C 1.366 178.696 177.300 0.049 0.000 1.150 120 P CA 1.317 64.483 63.100 0.110 0.000 0.843 120 P CB 0.310 32.106 31.700 0.160 0.000 0.787 121 S N -1.910 113.808 115.700 0.030 0.000 2.474 121 S HA -0.192 4.277 4.470 -0.000 0.000 0.235 121 S C 1.710 176.401 174.600 0.152 0.000 0.997 121 S CA 0.902 59.155 58.200 0.088 0.000 0.949 121 S CB -1.624 61.632 63.200 0.094 0.000 0.766 121 S HN 0.375 nan 8.310 nan 0.000 0.517 122 H N 0.617 119.628 119.070 -0.098 0.000 2.547 122 H HA 0.184 4.740 4.556 -0.000 0.000 0.272 122 H C 0.550 175.809 175.328 -0.115 0.000 0.989 122 H CA 0.175 56.160 56.048 -0.104 0.000 1.214 122 H CB 0.185 29.875 29.762 -0.120 0.000 1.389 122 H HN 0.449 nan 8.280 nan 0.000 0.577 123 Q N 0.836 120.629 119.800 -0.012 0.000 2.312 123 Q HA 0.273 4.613 4.340 -0.000 0.000 0.236 123 Q C 0.550 176.556 176.000 0.011 0.000 0.965 123 Q CA -0.198 55.567 55.803 -0.064 0.000 0.894 123 Q CB 1.657 30.332 28.738 -0.106 0.000 1.225 123 Q HN 0.323 nan 8.270 nan 0.000 0.478 124 G N -0.121 108.693 108.800 0.023 0.000 2.509 124 G HA2 0.327 4.287 3.960 -0.000 0.000 0.328 124 G HA3 0.327 4.287 3.960 -0.000 0.000 0.328 124 G C -1.317 173.632 174.900 0.082 0.000 1.194 124 G CA -0.588 44.548 45.100 0.059 0.000 0.967 124 G HN 0.530 nan 8.290 nan 0.000 0.488 125 Y N 1.587 121.866 120.300 -0.034 0.000 2.702 125 Y HA 0.264 4.814 4.550 -0.000 0.000 0.336 125 Y C -1.366 174.430 175.900 -0.173 0.000 1.235 125 Y CA -1.002 57.043 58.100 -0.091 0.000 1.492 125 Y CB 1.326 39.747 38.460 -0.065 0.000 1.308 125 Y HN 0.271 nan 8.280 nan 0.000 0.589 126 P HA 0.094 nan 4.420 nan 0.000 0.248 126 P C -0.621 176.152 177.300 -0.878 0.000 1.708 126 P CA 0.513 62.757 63.100 -1.426 0.000 1.062 126 P CB 0.100 30.651 31.700 -1.915 0.000 1.562 127 H N -0.233 118.673 119.070 -0.274 0.000 2.486 127 H HA 0.306 4.862 4.556 0.000 0.000 0.284 127 H C 1.355 176.712 175.328 0.049 0.000 1.103 127 H CA -0.192 55.817 56.048 -0.065 0.000 1.089 127 H CB 0.415 30.176 29.762 -0.002 0.000 1.603 127 H HN 0.184 nan 8.280 nan 0.000 0.557 128 R N 1.155 121.702 120.500 0.078 0.000 2.235 128 R HA -0.047 4.293 4.340 -0.000 0.000 0.213 128 R C -0.154 176.214 176.300 0.113 0.000 1.059 128 R CA 0.799 56.959 56.100 0.100 0.000 0.997 128 R CB 0.144 30.490 30.300 0.075 0.000 0.884 128 R HN 0.471 nan 8.270 nan 0.000 0.462 129 N N -3.581 115.169 118.700 0.084 0.000 3.322 129 N HA -0.065 4.675 4.740 -0.000 0.000 0.233 129 N C -0.342 175.170 175.510 0.003 0.000 1.399 129 N CA -0.713 52.368 53.050 0.051 0.000 0.894 129 N CB -0.147 38.357 38.487 0.028 0.000 1.440 129 N HN -0.254 nan 8.380 nan 0.000 0.503 130 F N 0.589 120.351 119.950 -0.313 0.000 2.216 130 F HA -0.012 4.516 4.527 0.000 0.000 0.300 130 F C 2.038 177.710 175.800 -0.215 0.000 1.085 130 F CA 1.630 59.388 58.000 -0.402 0.000 1.326 130 F CB -0.153 38.282 39.000 -0.943 0.000 1.027 130 F HN 0.514 nan 8.300 nan 0.000 0.497 131 Q N 0.207 119.884 119.800 -0.206 0.000 2.124 131 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 131 Q C 2.243 178.112 176.000 -0.218 0.000 0.977 131 Q CA 1.816 57.484 55.803 -0.225 0.000 0.850 131 Q CB -0.564 28.115 28.738 -0.098 0.000 0.901 131 Q HN 0.622 nan 8.270 nan 0.000 0.429 132 E N 0.766 120.869 120.200 -0.162 0.000 2.106 132 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 132 E C 1.582 178.031 176.600 -0.251 0.000 0.984 132 E CA 0.846 57.159 56.400 -0.146 0.000 0.806 132 E CB 0.195 29.835 29.700 -0.100 0.000 0.750 132 E HN 0.391 nan 8.360 nan 0.000 0.458 133 E N 0.308 120.319 120.200 -0.314 0.000 2.106 133 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 133 E C 2.159 178.507 176.600 -0.420 0.000 0.984 133 E CA 1.108 57.276 56.400 -0.387 0.000 0.806 133 E CB -0.044 29.542 29.700 -0.190 0.000 0.750 133 E HN 0.373 nan 8.360 nan 0.000 0.458 134 I N 1.393 121.651 120.570 -0.520 0.000 2.179 134 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 134 I C 2.312 178.281 176.117 -0.246 0.000 1.088 134 I CA 0.970 62.016 61.300 -0.424 0.000 1.357 134 I CB -0.221 37.519 38.000 -0.434 0.000 1.051 134 I HN 0.056 nan 8.210 nan 0.000 0.409 135 E N 0.506 120.590 120.200 -0.192 0.000 2.077 135 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 135 E C 2.053 178.583 176.600 -0.117 0.000 0.989 135 E CA 1.360 57.690 56.400 -0.116 0.000 0.800 135 E CB -0.517 29.143 29.700 -0.067 0.000 0.746 135 E HN 0.458 nan 8.360 nan 0.000 0.452 136 F N 1.282 121.055 119.950 -0.294 0.000 2.134 136 F HA -0.156 4.371 4.527 0.001 0.000 0.299 136 F C 2.200 177.793 175.800 -0.345 0.000 1.097 136 F CA 1.155 58.965 58.000 -0.317 0.000 1.264 136 F CB -0.129 38.595 39.000 -0.460 0.000 1.001 136 F HN -0.082 nan 8.300 nan 0.000 0.479 137 L N 0.048 121.113 121.223 -0.263 0.000 2.093 137 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 137 L C 1.980 178.675 176.870 -0.291 0.000 1.085 137 L CA 0.901 55.488 54.840 -0.422 0.000 0.755 137 L CB -0.744 40.743 42.059 -0.953 0.000 0.904 137 L HN 0.112 nan 8.230 nan 0.000 0.435 138 N N 0.201 118.794 118.700 -0.179 0.000 2.453 138 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 138 N C 1.687 177.106 175.510 -0.153 0.000 1.041 138 N CA 1.179 54.195 53.050 -0.057 0.000 0.900 138 N CB -0.067 38.404 38.487 -0.027 0.000 0.961 138 N HN 0.290 nan 8.380 nan 0.000 0.443 139 A N -0.192 122.468 122.820 -0.267 0.000 2.119 139 A HA 0.120 4.440 4.320 -0.000 0.000 0.216 139 A C 2.034 179.393 177.584 -0.375 0.000 1.152 139 A CA 0.446 52.305 52.037 -0.298 0.000 0.708 139 A CB -0.109 18.679 19.000 -0.353 0.000 0.805 139 A HN 0.193 nan 8.150 nan 0.000 0.460 140 I N -2.522 117.744 120.570 -0.506 0.000 3.039 140 I HA 0.174 4.344 4.170 -0.000 0.000 0.270 140 I C -0.131 175.543 176.117 -0.737 0.000 1.150 140 I CA 0.339 61.200 61.300 -0.732 0.000 1.448 140 I CB 0.187 37.526 38.000 -1.101 0.000 1.197 140 I HN 0.169 nan 8.210 nan 0.000 0.450 141 F N 1.577 121.425 119.950 -0.171 0.000 2.508 141 F HA 0.381 4.908 4.527 -0.001 0.000 0.325 141 F C -1.733 174.006 175.800 -0.101 0.000 1.090 141 F CA -1.856 56.063 58.000 -0.135 0.000 0.945 141 F CB 1.043 39.941 39.000 -0.169 0.000 1.156 141 F HN -0.228 nan 8.300 nan 0.000 0.463 142 P HA 0.015 nan 4.420 nan 0.000 0.257 142 P C -0.242 177.039 177.300 -0.031 0.000 1.241 142 P CA 0.559 63.667 63.100 0.013 0.000 0.816 142 P CB 0.289 31.991 31.700 0.003 0.000 1.150 143 N N -0.033 118.621 118.700 -0.076 0.000 2.480 143 N HA 0.153 4.893 4.740 -0.000 0.000 0.281 143 N C 0.411 175.742 175.510 -0.298 0.000 1.381 143 N CA -0.435 52.495 53.050 -0.200 0.000 0.903 143 N CB -0.167 38.138 38.487 -0.303 0.000 1.274 143 N HN -0.158 nan 8.380 nan 0.000 0.505 144 G N -0.269 108.396 108.800 -0.225 0.000 2.503 144 G HA2 0.592 4.552 3.960 -0.000 0.000 0.257 144 G HA3 0.592 4.552 3.960 -0.000 0.000 0.257 144 G C -0.857 173.732 174.900 -0.519 0.000 1.214 144 G CA -0.426 44.368 45.100 -0.509 0.000 0.839 144 G HN 0.469 nan 8.290 nan 0.000 0.559 145 A N 0.664 123.063 122.820 -0.701 0.000 2.375 145 A HA 0.814 5.134 4.320 -0.000 0.000 0.295 145 A C 0.104 177.366 177.584 -0.538 0.000 1.066 145 A CA -0.035 51.720 52.037 -0.471 0.000 0.722 145 A CB 1.569 20.449 19.000 -0.199 0.000 1.206 145 A HN 1.431 nan 8.150 nan 0.000 0.435 146 G N 0.652 109.136 108.800 -0.527 0.000 2.420 146 G HA2 0.662 4.621 3.960 -0.000 0.000 0.331 146 G HA3 0.662 4.621 3.960 -0.000 0.000 0.331 146 G C -1.303 173.318 174.900 -0.465 0.000 1.168 146 G CA -0.433 44.536 45.100 -0.218 0.000 0.936 146 G HN 0.553 nan 8.290 nan 0.000 0.479 147 Y N -0.788 119.671 120.300 0.265 0.000 2.562 147 Y HA 0.554 5.104 4.550 -0.000 0.000 0.345 147 Y C -0.261 175.704 175.900 0.108 0.000 1.045 147 Y CA -1.084 57.123 58.100 0.179 0.000 1.028 147 Y CB 2.284 40.838 38.460 0.157 0.000 1.297 147 Y HN 0.663 nan 8.280 nan 0.000 0.463 148 C N 5.084 124.521 119.300 0.228 0.000 2.346 148 C HA 0.753 5.213 4.460 -0.000 0.000 0.326 148 C C -1.207 173.752 174.990 -0.052 0.000 1.224 148 C CA -0.753 58.271 59.018 0.009 0.000 1.408 148 C CB -0.785 27.004 27.740 0.082 0.000 2.089 148 C HN 0.687 nan 8.230 nan 0.000 0.456 149 M N 5.331 124.825 119.600 -0.177 0.000 2.300 149 M HA 0.639 5.119 4.480 -0.000 0.000 0.348 149 M C 0.684 176.536 176.300 -0.747 0.000 1.151 149 M CA 0.535 55.667 55.300 -0.280 0.000 1.046 149 M CB 0.592 33.142 32.600 -0.083 0.000 1.647 149 M HN 1.238 nan 8.290 nan 0.000 0.451 150 G N 2.551 111.028 108.800 -0.537 0.000 2.610 150 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.304 150 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.304 150 G C -0.686 174.114 174.900 -0.167 0.000 1.309 150 G CA -0.928 43.930 45.100 -0.404 0.000 0.906 150 G HN 0.797 nan 8.290 nan 0.000 0.521 151 R N 0.420 120.887 120.500 -0.055 0.000 2.345 151 R HA 0.346 4.685 4.340 -0.000 0.000 0.331 151 R C 2.182 178.454 176.300 -0.048 0.000 1.067 151 R CA 0.099 56.184 56.100 -0.026 0.000 0.962 151 R CB -0.241 30.067 30.300 0.014 0.000 0.987 151 R HN 0.551 nan 8.270 nan 0.000 0.451 152 M N 2.414 121.989 119.600 -0.043 0.000 2.108 152 M HA -0.268 4.212 4.480 -0.000 0.000 0.257 152 M C 1.406 177.709 176.300 0.006 0.000 1.071 152 M CA 1.878 57.164 55.300 -0.024 0.000 1.093 152 M CB -0.243 32.367 32.600 0.016 0.000 1.345 152 M HN 0.583 nan 8.290 nan 0.000 0.403 153 N N -0.846 117.863 118.700 0.014 0.000 2.370 153 N HA 0.036 4.776 4.740 -0.000 0.000 0.198 153 N C 0.228 175.754 175.510 0.028 0.000 1.156 153 N CA 0.190 53.256 53.050 0.027 0.000 0.839 153 N CB 0.427 38.930 38.487 0.026 0.000 0.989 153 N HN 0.143 nan 8.380 nan 0.000 0.468 154 S N -0.335 115.378 115.700 0.022 0.000 3.629 154 S HA 0.242 4.712 4.470 -0.000 0.000 0.319 154 S C -1.671 172.951 174.600 0.038 0.000 1.149 154 S CA -0.657 57.565 58.200 0.036 0.000 1.099 154 S CB 0.022 63.246 63.200 0.040 0.000 1.433 154 S HN 0.097 nan 8.310 nan 0.000 0.736 155 D N 1.272 121.714 120.400 0.071 0.000 2.382 155 D HA 0.402 5.042 4.640 -0.000 0.000 0.259 155 D C 0.063 176.425 176.300 0.104 0.000 1.224 155 D CA 0.390 54.455 54.000 0.108 0.000 0.894 155 D CB -0.018 40.873 40.800 0.152 0.000 1.127 155 D HN 0.703 nan 8.370 nan 0.000 0.487 156 C N 1.560 120.852 119.300 -0.013 0.000 3.318 156 C HA 0.833 5.293 4.460 -0.000 0.000 0.329 156 C C -1.543 173.300 174.990 -0.246 0.000 1.449 156 C CA -1.243 57.636 59.018 -0.233 0.000 1.397 156 C CB 0.491 27.995 27.740 -0.393 0.000 1.810 156 C HN 0.765 nan 8.230 nan 0.000 0.449 157 W N 0.402 121.262 121.300 -0.734 0.000 2.998 157 W HA 0.704 5.364 4.660 -0.000 0.000 0.335 157 W C -2.051 174.040 176.519 -0.713 0.000 1.110 157 W CA -0.642 56.369 57.345 -0.557 0.000 1.230 157 W CB 1.296 30.652 29.460 -0.173 0.000 1.405 157 W HN 0.789 nan 8.180 nan 0.000 0.493 158 Y N 5.821 125.528 120.300 -0.989 0.000 2.409 158 Y HA 0.716 5.265 4.550 -0.000 0.000 0.339 158 Y C -0.491 174.551 175.900 -1.430 0.000 1.033 158 Y CA -1.277 56.066 58.100 -1.261 0.000 1.094 158 Y CB 1.886 39.268 38.460 -1.797 0.000 1.210 158 Y HN 0.306 nan 8.280 nan 0.000 0.456 159 L N 3.553 124.380 121.223 -0.660 0.000 2.464 159 L HA 0.505 4.845 4.340 -0.000 0.000 0.266 159 L C -2.201 174.863 176.870 0.322 0.000 0.965 159 L CA -0.930 53.718 54.840 -0.320 0.000 0.833 159 L CB 1.635 43.455 42.059 -0.398 0.000 1.296 159 L HN 0.624 nan 8.230 nan 0.000 0.405 160 Y N 3.624 124.103 120.300 0.298 0.000 2.331 160 Y HA 0.708 5.258 4.550 -0.000 0.000 0.334 160 Y C -0.584 175.462 175.900 0.243 0.000 0.960 160 Y CA -0.106 58.196 58.100 0.337 0.000 1.130 160 Y CB 1.684 40.400 38.460 0.426 0.000 1.164 160 Y HN 0.778 nan 8.280 nan 0.000 0.458 161 T N 5.916 120.370 114.554 -0.166 0.000 2.887 161 T HA 0.586 4.936 4.350 -0.000 0.000 0.292 161 T C -1.490 172.955 174.700 -0.425 0.000 1.087 161 T CA -0.720 61.261 62.100 -0.200 0.000 1.009 161 T CB 0.897 69.570 68.868 -0.325 0.000 1.203 161 T HN 0.603 nan 8.240 nan 0.000 0.518 162 L N 2.828 123.802 121.223 -0.414 0.000 2.295 162 L HA 0.444 4.784 4.340 -0.000 0.000 0.285 162 L C -0.370 176.118 176.870 -0.637 0.000 1.035 162 L CA -0.878 53.584 54.840 -0.631 0.000 0.806 162 L CB 1.395 42.968 42.059 -0.810 0.000 1.214 162 L HN 0.634 nan 8.230 nan 0.000 0.426 163 D N 3.251 123.295 120.400 -0.593 0.000 2.339 163 D HA 0.335 4.975 4.640 -0.000 0.000 0.241 163 D C -0.703 175.313 176.300 -0.473 0.000 1.183 163 D CA 0.172 53.952 54.000 -0.366 0.000 0.859 163 D CB 0.393 41.074 40.800 -0.198 0.000 1.067 163 D HN 0.084 nan 8.370 nan 0.000 0.484 169 V N 3.892 123.778 119.914 -0.046 0.000 2.350 169 V HA 0.421 4.540 4.120 -0.000 0.000 0.285 169 V C 0.601 176.632 176.094 -0.105 0.000 1.014 169 V CA -0.409 61.845 62.300 -0.077 0.000 0.831 169 V CB 1.204 32.961 31.823 -0.110 0.000 1.000 169 V HN 0.748 nan 8.190 nan 0.000 0.433 170 I N 1.639 122.162 120.570 -0.078 0.000 3.597 170 I HA 0.285 4.455 4.170 -0.000 0.000 0.323 170 I C 1.149 177.232 176.117 -0.057 0.000 1.535 170 I CA 0.036 61.286 61.300 -0.084 0.000 1.028 170 I CB 0.799 38.764 38.000 -0.059 0.000 1.354 170 I HN 0.476 nan 8.210 nan 0.000 0.544 171 S N 0.576 116.247 115.700 -0.048 0.000 2.412 171 S HA 0.072 4.541 4.470 -0.000 0.000 0.223 171 S C 0.900 175.494 174.600 -0.010 0.000 1.048 171 S CA 0.056 58.245 58.200 -0.019 0.000 0.954 171 S CB -0.366 62.833 63.200 -0.002 0.000 0.840 171 S HN 0.691 nan 8.310 nan 0.000 0.503 172 Q N 2.846 122.637 119.800 -0.016 0.000 2.257 172 Q HA 0.531 4.871 4.340 -0.000 0.000 0.255 172 Q C -2.913 173.085 176.000 -0.003 0.000 0.920 172 Q CA -2.618 53.194 55.803 0.015 0.000 0.927 172 Q CB 0.936 29.709 28.738 0.058 0.000 1.229 172 Q HN 0.173 nan 8.270 nan 0.000 0.433 173 P HA 0.090 nan 4.420 nan 0.000 0.271 173 P C -1.159 176.188 177.300 0.077 0.000 1.216 173 P CA 0.258 63.377 63.100 0.032 0.000 0.771 173 P CB 0.937 32.664 31.700 0.045 0.000 0.864 174 D N 1.560 122.008 120.400 0.081 0.000 2.837 174 D HA 0.343 4.983 4.640 -0.000 0.000 0.220 174 D C -1.466 174.977 176.300 0.238 0.000 1.236 174 D CA -0.221 53.889 54.000 0.182 0.000 0.838 174 D CB 1.411 42.337 40.800 0.209 0.000 1.647 174 D HN 0.316 nan 8.370 nan 0.000 0.486 175 Q N 1.109 121.054 119.800 0.242 0.000 2.479 175 Q HA 0.566 4.906 4.340 -0.000 0.000 0.276 175 Q C -1.678 174.398 176.000 0.127 0.000 0.989 175 Q CA -0.746 55.191 55.803 0.224 0.000 0.864 175 Q CB 1.322 30.185 28.738 0.207 0.000 1.444 175 Q HN 0.350 nan 8.270 nan 0.000 0.388 176 T N 1.969 116.575 114.554 0.087 0.000 2.991 176 T HA 0.561 4.911 4.350 -0.000 0.000 0.303 176 T C -1.181 173.486 174.700 -0.055 0.000 1.015 176 T CA -0.561 61.541 62.100 0.004 0.000 1.007 176 T CB 1.288 70.162 68.868 0.010 0.000 1.034 176 T HN 0.569 nan 8.240 nan 0.000 0.446 177 L N 2.641 123.765 121.223 -0.166 0.000 2.346 177 L HA 0.745 5.085 4.340 -0.000 0.000 0.276 177 L C -0.747 176.087 176.870 -0.060 0.000 1.006 177 L CA -0.181 54.527 54.840 -0.220 0.000 0.817 177 L CB 1.556 43.361 42.059 -0.422 0.000 1.272 177 L HN 0.624 nan 8.230 nan 0.000 0.421 178 E N 5.118 125.298 120.200 -0.032 0.000 2.266 178 E HA 0.567 4.916 4.350 -0.000 0.000 0.268 178 E C -1.381 175.248 176.600 0.048 0.000 0.879 178 E CA -0.584 55.848 56.400 0.053 0.000 0.762 178 E CB 2.675 32.416 29.700 0.067 0.000 1.199 178 E HN 0.523 nan 8.360 nan 0.000 0.422 179 I N 3.608 124.249 120.570 0.119 0.000 2.468 179 I HA 0.272 4.441 4.170 -0.000 0.000 0.284 179 I C -0.965 175.156 176.117 0.007 0.000 1.038 179 I CA -0.486 60.834 61.300 0.035 0.000 1.083 179 I CB 1.035 38.982 38.000 -0.088 0.000 1.223 179 I HN 0.265 nan 8.210 nan 0.000 0.443 180 L N 6.916 128.157 121.223 0.030 0.000 2.294 180 L HA 0.597 4.937 4.340 -0.000 0.000 0.283 180 L C -0.468 176.370 176.870 -0.054 0.000 1.015 180 L CA -0.353 54.464 54.840 -0.038 0.000 0.831 180 L CB 1.190 43.356 42.059 0.178 0.000 1.217 180 L HN 0.543 nan 8.230 nan 0.000 0.420 181 M N 2.111 121.524 119.600 -0.312 0.000 2.436 181 M HA 0.558 5.038 4.480 -0.000 0.000 0.331 181 M C -0.371 175.846 176.300 -0.138 0.000 1.135 181 M CA -0.101 55.107 55.300 -0.153 0.000 0.987 181 M CB 2.306 34.776 32.600 -0.215 0.000 1.687 181 M HN 0.474 nan 8.290 nan 0.000 0.445 182 S N 0.270 116.041 115.700 0.118 0.000 2.661 182 S HA 0.432 4.902 4.470 -0.000 0.000 0.285 182 S C -0.903 173.813 174.600 0.194 0.000 1.138 182 S CA -1.034 57.299 58.200 0.221 0.000 0.855 182 S CB 1.644 65.030 63.200 0.311 0.000 1.136 182 S HN 0.782 nan 8.310 nan 0.000 0.484 183 E N 0.397 120.713 120.200 0.192 0.000 2.230 183 E HA -0.208 4.142 4.350 -0.000 0.000 0.206 183 E C -1.053 175.638 176.600 0.153 0.000 1.309 183 E CA 0.086 56.584 56.400 0.163 0.000 0.697 183 E CB -1.617 28.180 29.700 0.162 0.000 1.146 183 E HN 0.297 nan 8.360 nan 0.000 0.363 184 L N 0.626 121.934 121.223 0.141 0.000 2.418 184 L HA 0.182 4.522 4.340 -0.000 0.000 0.265 184 L C 1.032 177.983 176.870 0.135 0.000 1.143 184 L CA -0.298 54.629 54.840 0.144 0.000 0.809 184 L CB 0.357 42.501 42.059 0.142 0.000 1.124 184 L HN 0.079 nan 8.230 nan 0.000 0.456 185 D N 3.330 123.812 120.400 0.135 0.000 2.472 185 D HA -0.023 4.617 4.640 -0.000 0.000 0.248 185 D C -1.488 174.879 176.300 0.111 0.000 1.174 185 D CA -1.309 52.755 54.000 0.107 0.000 0.883 185 D CB 1.205 42.062 40.800 0.094 0.000 1.149 185 D HN 0.272 nan 8.370 nan 0.000 0.488 186 P HA -0.153 nan 4.420 nan 0.000 0.218 186 P C 0.960 178.298 177.300 0.063 0.000 1.149 186 P CA 1.020 64.166 63.100 0.078 0.000 0.817 186 P CB 0.170 31.898 31.700 0.045 0.000 0.785 187 A N -0.036 122.810 122.820 0.044 0.000 1.930 187 A HA -0.074 4.245 4.320 -0.000 0.000 0.217 187 A C 2.433 180.035 177.584 0.031 0.000 1.175 187 A CA 1.541 53.588 52.037 0.018 0.000 0.627 187 A CB -1.489 17.514 19.000 0.005 0.000 0.815 187 A HN 0.082 nan 8.150 nan 0.000 0.443 188 V N -0.196 119.765 119.914 0.078 0.000 2.379 188 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 188 V C 2.550 178.782 176.094 0.230 0.000 1.044 188 V CA 1.675 64.047 62.300 0.120 0.000 1.036 188 V CB -0.597 31.326 31.823 0.167 0.000 0.664 188 V HN 0.482 nan 8.190 nan 0.000 0.453 189 M N -0.173 119.595 119.600 0.280 0.000 2.296 189 M HA -0.135 4.345 4.480 -0.000 0.000 0.265 189 M C 1.885 178.425 176.300 0.400 0.000 1.064 189 M CA 1.399 56.953 55.300 0.424 0.000 1.109 189 M CB -1.305 31.490 32.600 0.325 0.000 1.396 189 M HN 0.403 nan 8.290 nan 0.000 0.430 190 D N 0.357 120.864 120.400 0.179 0.000 2.263 190 D HA -0.166 4.474 4.640 -0.000 0.000 0.208 190 D C 1.868 178.195 176.300 0.045 0.000 0.971 190 D CA 0.988 55.030 54.000 0.069 0.000 0.867 190 D CB 0.186 40.944 40.800 -0.070 0.000 0.929 190 D HN 0.453 nan 8.370 nan 0.000 0.492 191 Q N -1.068 118.636 119.800 -0.160 0.000 2.291 191 Q HA -0.077 4.263 4.340 -0.000 0.000 0.205 191 Q C 0.573 176.235 176.000 -0.563 0.000 0.970 191 Q CA 0.634 56.155 55.803 -0.470 0.000 0.876 191 Q CB -0.001 28.224 28.738 -0.855 0.000 0.935 191 Q HN 0.432 nan 8.270 nan 0.000 0.455 192 F N -0.614 119.441 119.950 0.176 0.000 2.798 192 F HA 0.219 4.746 4.527 0.000 0.000 0.291 192 F C -0.415 175.453 175.800 0.114 0.000 1.174 192 F CA -0.502 57.579 58.000 0.136 0.000 1.392 192 F CB 0.226 39.281 39.000 0.091 0.000 0.966 192 F HN -0.086 nan 8.300 nan 0.000 0.509 193 Y N 0.176 120.547 120.300 0.118 0.000 2.393 193 Y HA 0.442 4.992 4.550 -0.000 0.000 0.341 193 Y C 0.393 176.333 175.900 0.067 0.000 0.988 193 Y CA -1.690 56.471 58.100 0.102 0.000 1.078 193 Y CB 1.230 39.728 38.460 0.063 0.000 1.203 193 Y HN -0.061 nan 8.280 nan 0.000 0.453 194 M N 4.404 124.120 119.600 0.193 0.000 2.284 194 M HA 0.085 4.565 4.480 -0.000 0.000 0.351 194 M C -0.592 175.772 176.300 0.105 0.000 1.443 194 M CA 1.103 56.476 55.300 0.122 0.000 1.031 194 M CB 0.118 32.772 32.600 0.090 0.000 1.893 194 M HN 0.542 nan 8.290 nan 0.000 0.456 195 K N 1.775 122.215 120.400 0.066 0.000 2.385 195 K HA 0.343 4.662 4.320 -0.000 0.000 0.248 195 K C -1.325 175.290 176.600 0.025 0.000 0.955 195 K CA -1.112 55.200 56.287 0.041 0.000 0.816 195 K CB 1.625 34.139 32.500 0.023 0.000 1.250 195 K HN 0.480 nan 8.250 nan 0.000 0.434 196 D N 0.832 121.243 120.400 0.018 0.000 2.450 196 D HA 0.097 4.737 4.640 -0.000 0.000 0.247 196 D C 1.158 177.461 176.300 0.006 0.000 1.162 196 D CA 1.282 55.288 54.000 0.011 0.000 0.879 196 D CB 0.870 41.675 40.800 0.008 0.000 1.163 196 D HN 0.816 nan 8.370 nan 0.000 0.472 197 G N 1.471 110.274 108.800 0.005 0.000 2.148 197 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.254 197 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.254 197 G C 0.138 175.038 174.900 0.001 0.000 0.981 197 G CA 0.191 45.292 45.100 0.002 0.000 0.670 197 G HN 0.488 nan 8.290 nan 0.000 0.528 198 V N 1.915 121.832 119.914 0.005 0.000 2.378 198 V HA 0.673 4.793 4.120 -0.000 0.000 0.288 198 V C 0.818 176.921 176.094 0.014 0.000 1.016 198 V CA -0.070 62.233 62.300 0.005 0.000 0.840 198 V CB 1.351 33.174 31.823 0.000 0.000 0.994 198 V HN 0.690 nan 8.190 nan 0.000 0.431 199 T N 2.081 116.644 114.554 0.015 0.000 2.881 199 T HA 0.602 4.952 4.350 -0.000 0.000 0.278 199 T C 1.408 176.137 174.700 0.049 0.000 0.982 199 T CA 0.111 62.223 62.100 0.020 0.000 0.989 199 T CB 1.808 70.682 68.868 0.010 0.000 1.058 199 T HN 0.693 nan 8.240 nan 0.000 0.529 200 A N 0.544 123.395 122.820 0.051 0.000 1.933 200 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 200 A C 2.336 180.009 177.584 0.149 0.000 1.175 200 A CA 1.908 54.017 52.037 0.120 0.000 0.628 200 A CB -0.945 18.065 19.000 0.017 0.000 0.814 200 A HN 0.965 nan 8.150 nan 0.000 0.444 201 K N -0.516 119.929 120.400 0.074 0.000 2.057 201 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 201 K C 1.318 177.961 176.600 0.072 0.000 1.049 201 K CA 1.587 57.916 56.287 0.071 0.000 0.931 201 K CB -0.188 32.332 32.500 0.034 0.000 0.714 201 K HN 0.409 nan 8.250 nan 0.000 0.440 202 D N 0.275 120.705 120.400 0.051 0.000 2.097 202 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 202 D C 1.963 178.278 176.300 0.026 0.000 0.989 202 D CA 1.174 55.191 54.000 0.029 0.000 0.827 202 D CB -0.188 40.619 40.800 0.012 0.000 0.966 202 D HN 0.044 nan 8.370 nan 0.000 0.456 203 V N 1.135 121.076 119.914 0.045 0.000 2.343 203 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 203 V C 2.520 178.640 176.094 0.044 0.000 1.051 203 V CA 1.827 64.128 62.300 0.001 0.000 1.036 203 V CB -0.826 31.019 31.823 0.036 0.000 0.654 203 V HN 0.210 nan 8.190 nan 0.000 0.451 204 T N -0.386 114.267 114.554 0.166 0.000 2.746 204 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 204 T C 2.026 176.798 174.700 0.121 0.000 1.039 204 T CA 1.926 64.148 62.100 0.204 0.000 1.142 204 T CB -0.203 68.820 68.868 0.257 0.000 0.866 204 T HN 0.441 nan 8.240 nan 0.000 0.444 205 R N 0.810 121.358 120.500 0.080 0.000 2.055 205 R HA -0.056 4.284 4.340 -0.000 0.000 0.228 205 R C 2.299 178.607 176.300 0.012 0.000 1.143 205 R CA 1.137 57.267 56.100 0.050 0.000 0.945 205 R CB -0.047 30.276 30.300 0.038 0.000 0.841 205 R HN 0.200 nan 8.270 nan 0.000 0.429 206 E N 0.745 120.938 120.200 -0.012 0.000 2.153 206 E HA -0.141 4.208 4.350 -0.000 0.000 0.194 206 E C 1.890 178.447 176.600 -0.073 0.000 0.988 206 E CA 1.646 58.019 56.400 -0.046 0.000 0.811 206 E CB -0.125 29.538 29.700 -0.062 0.000 0.746 206 E HN 0.482 nan 8.360 nan 0.000 0.466 207 S N -1.000 114.651 115.700 -0.081 0.000 2.489 207 S HA 0.113 4.583 4.470 -0.000 0.000 0.228 207 S C 1.691 176.232 174.600 -0.099 0.000 0.995 207 S CA 0.905 59.044 58.200 -0.102 0.000 0.934 207 S CB 0.240 63.410 63.200 -0.050 0.000 0.771 207 S HN 0.326 nan 8.310 nan 0.000 0.522 208 G N 0.955 109.723 108.800 -0.053 0.000 2.176 208 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.232 208 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.232 208 G C 0.609 175.500 174.900 -0.015 0.000 0.986 208 G CA 0.214 45.280 45.100 -0.057 0.000 0.643 208 G HN 0.513 nan 8.290 nan 0.000 0.522 209 I N 0.249 120.847 120.570 0.046 0.000 2.226 209 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 209 I C 2.792 179.119 176.117 0.351 0.000 1.100 209 I CA 1.785 63.209 61.300 0.206 0.000 1.374 209 I CB -0.300 37.870 38.000 0.282 0.000 1.057 209 I HN 0.309 nan 8.210 nan 0.000 0.413 210 R N 1.020 121.680 120.500 0.267 0.000 2.119 210 R HA -0.228 4.111 4.340 -0.000 0.000 0.246 210 R C 1.124 177.589 176.300 0.274 0.000 1.146 210 R CA 2.111 58.388 56.100 0.295 0.000 0.962 210 R CB -0.210 30.193 30.300 0.172 0.000 0.863 210 R HN 0.350 nan 8.270 nan 0.000 0.442 211 D N 0.292 120.776 120.400 0.140 0.000 2.328 211 D HA -0.008 4.632 4.640 -0.000 0.000 0.226 211 D C 1.665 177.948 176.300 -0.027 0.000 1.066 211 D CA 0.169 54.201 54.000 0.053 0.000 0.861 211 D CB 0.153 40.960 40.800 0.012 0.000 0.912 211 D HN 0.311 nan 8.370 nan 0.000 0.521 212 L N -0.145 121.056 121.223 -0.036 0.000 2.046 212 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 212 L C 0.977 177.622 176.870 -0.375 0.000 1.077 212 L CA 1.084 55.803 54.840 -0.202 0.000 0.747 212 L CB 0.041 42.009 42.059 -0.152 0.000 0.896 212 L HN -0.043 nan 8.230 nan 0.000 0.432 213 I N -0.265 119.961 120.570 -0.573 0.000 2.563 213 I HA 0.256 4.426 4.170 -0.000 0.000 0.276 213 I C -2.369 173.638 176.117 -0.183 0.000 1.074 213 I CA -1.815 59.154 61.300 -0.551 0.000 1.124 213 I CB 1.497 38.811 38.000 -1.144 0.000 1.225 213 I HN -0.196 nan 8.210 nan 0.000 0.482 214 P HA 0.098 nan 4.420 nan 0.000 0.268 214 P C 0.857 178.188 177.300 0.051 0.000 1.208 214 P CA 0.572 63.681 63.100 0.016 0.000 0.777 214 P CB 0.601 32.293 31.700 -0.013 0.000 0.875 215 G N 0.272 109.121 108.800 0.082 0.000 2.160 215 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.244 215 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.244 215 G C 0.101 175.080 174.900 0.132 0.000 1.022 215 G CA -0.037 45.114 45.100 0.085 0.000 0.741 215 G HN 0.549 nan 8.290 nan 0.000 0.508 216 S N -1.569 114.253 115.700 0.204 0.000 2.638 216 S HA 0.696 5.166 4.470 -0.000 0.000 0.298 216 S C 0.074 174.779 174.600 0.174 0.000 1.111 216 S CA -0.234 58.126 58.200 0.266 0.000 1.027 216 S CB 2.612 66.150 63.200 0.565 0.000 1.064 216 S HN 1.105 nan 8.310 nan 0.000 0.525 217 V N 3.604 123.590 119.914 0.121 0.000 2.383 217 V HA 0.538 4.658 4.120 -0.000 0.000 0.275 217 V C -0.925 175.168 176.094 -0.003 0.000 1.036 217 V CA -0.446 61.885 62.300 0.052 0.000 0.889 217 V CB 0.185 32.027 31.823 0.031 0.000 0.985 217 V HN 0.743 nan 8.190 nan 0.000 0.459 218 I N 5.771 126.325 120.570 -0.028 0.000 2.441 218 I HA 0.484 4.654 4.170 -0.000 0.000 0.295 218 I C -0.938 175.115 176.117 -0.108 0.000 0.994 218 I CA -0.508 60.727 61.300 -0.108 0.000 1.144 218 I CB 1.974 39.925 38.000 -0.080 0.000 1.314 218 I HN 0.543 nan 8.210 nan 0.000 0.445 219 D N 5.436 125.741 120.400 -0.159 0.000 2.462 219 D HA 0.658 5.298 4.640 -0.000 0.000 0.245 219 D C -1.066 175.110 176.300 -0.207 0.000 1.122 219 D CA -0.122 53.781 54.000 -0.162 0.000 0.864 219 D CB 1.573 42.267 40.800 -0.175 0.000 1.098 219 D HN 0.626 nan 8.370 nan 0.000 0.541 220 A N 2.599 125.297 122.820 -0.205 0.000 2.413 220 A HA 0.860 5.180 4.320 -0.000 0.000 0.307 220 A C -0.544 176.833 177.584 -0.345 0.000 1.087 220 A CA -0.561 51.280 52.037 -0.328 0.000 0.750 220 A CB 1.843 20.694 19.000 -0.249 0.000 1.296 220 A HN 0.399 nan 8.150 nan 0.000 0.423 221 T N 2.351 116.593 114.554 -0.521 0.000 2.933 221 T HA 0.513 4.863 4.350 -0.000 0.000 0.305 221 T C -0.786 173.563 174.700 -0.585 0.000 1.092 221 T CA -0.478 61.305 62.100 -0.528 0.000 1.008 221 T CB 1.183 69.654 68.868 -0.662 0.000 1.102 221 T HN 0.561 nan 8.240 nan 0.000 0.469 222 M N 2.963 122.326 119.600 -0.396 0.000 2.268 222 M HA 0.530 5.010 4.480 -0.000 0.000 0.344 222 M C -1.065 175.024 176.300 -0.351 0.000 1.106 222 M CA -0.569 54.634 55.300 -0.162 0.000 1.010 222 M CB 0.959 33.579 32.600 0.034 0.000 1.649 222 M HN 0.538 nan 8.290 nan 0.000 0.443 223 F N 1.455 121.416 119.950 0.017 0.000 2.440 223 F HA 0.352 4.879 4.527 -0.000 0.000 0.328 223 F C 0.774 176.561 175.800 -0.022 0.000 1.070 223 F CA -0.675 57.310 58.000 -0.025 0.000 1.011 223 F CB 0.895 39.857 39.000 -0.063 0.000 1.226 223 F HN 0.491 nan 8.300 nan 0.000 0.491 224 N N 2.230 121.032 118.700 0.170 0.000 2.426 224 N HA 0.341 5.081 4.740 -0.000 0.000 0.275 224 N C -1.653 173.892 175.510 0.058 0.000 1.019 224 N CA -1.700 51.403 53.050 0.088 0.000 0.941 224 N CB 1.030 39.554 38.487 0.062 0.000 1.123 224 N HN 0.286 nan 8.380 nan 0.000 0.486 225 P HA 0.206 nan 4.420 nan 0.000 0.257 225 P C -0.499 176.818 177.300 0.028 0.000 1.241 225 P CA -0.028 63.110 63.100 0.062 0.000 0.816 225 P CB 0.022 31.775 31.700 0.087 0.000 1.150 226 C N -2.841 116.422 119.300 -0.062 0.000 3.288 226 C HA 0.924 5.384 4.460 -0.000 0.000 0.318 226 C C -0.121 174.840 174.990 -0.048 0.000 1.356 226 C CA -0.155 58.727 59.018 -0.226 0.000 1.359 226 C CB 1.397 28.590 27.740 -0.913 0.000 1.688 226 C HN 0.520 nan 8.230 nan 0.000 0.467 227 G N -0.024 108.801 108.800 0.041 0.000 2.525 227 G HA2 0.448 4.408 3.960 -0.000 0.000 0.685 227 G HA3 0.448 4.408 3.960 -0.000 0.000 0.685 227 G C -1.631 173.551 174.900 0.469 0.000 1.285 227 G CA -0.105 45.110 45.100 0.193 0.000 0.849 227 G HN 2.444 nan 8.290 nan 0.000 0.653 228 Y N 0.277 120.748 120.300 0.285 0.000 2.521 228 Y HA 0.703 5.253 4.550 -0.000 0.000 0.332 228 Y C -0.626 175.404 175.900 0.217 0.000 1.121 228 Y CA -0.380 57.870 58.100 0.250 0.000 1.037 228 Y CB 1.970 40.561 38.460 0.218 0.000 1.330 228 Y HN 1.061 nan 8.280 nan 0.000 0.452 229 S N 5.484 121.040 115.700 -0.240 0.000 2.540 229 S HA 0.811 5.281 4.470 -0.000 0.000 0.275 229 S C -1.361 172.937 174.600 -0.504 0.000 1.123 229 S CA -0.701 57.407 58.200 -0.153 0.000 0.907 229 S CB 1.751 65.034 63.200 0.138 0.000 1.081 229 S HN 0.772 nan 8.310 nan 0.000 0.476 230 M N 1.195 120.640 119.600 -0.258 0.000 2.578 230 M HA 0.718 5.197 4.480 -0.000 0.000 0.276 230 M C -1.981 174.211 176.300 -0.179 0.000 1.245 230 M CA -0.537 54.605 55.300 -0.262 0.000 0.871 230 M CB 1.328 33.806 32.600 -0.203 0.000 1.722 230 M HN 0.272 nan 8.290 nan 0.000 0.473 231 N N 0.252 118.813 118.700 -0.231 0.000 2.238 231 N HA 0.871 5.611 4.740 -0.000 0.000 0.302 231 N C -1.316 173.971 175.510 -0.372 0.000 1.072 231 N CA -0.295 52.651 53.050 -0.172 0.000 0.792 231 N CB 2.429 40.839 38.487 -0.129 0.000 1.425 231 N HN 1.084 nan 8.380 nan 0.000 0.478 232 G N 0.304 108.769 108.800 -0.559 0.000 2.571 232 G HA2 0.781 4.741 3.960 -0.000 0.000 0.304 232 G HA3 0.781 4.741 3.960 -0.000 0.000 0.304 232 G C -0.975 173.846 174.900 -0.132 0.000 1.314 232 G CA -0.420 44.234 45.100 -0.742 0.000 0.975 232 G HN 0.340 nan 8.290 nan 0.000 0.485 233 M N 0.745 120.410 119.600 0.108 0.000 2.470 233 M HA 0.427 4.907 4.480 -0.000 0.000 0.285 233 M C -0.753 175.677 176.300 0.217 0.000 1.213 233 M CA -0.729 54.701 55.300 0.218 0.000 0.901 233 M CB 3.329 36.029 32.600 0.167 0.000 1.718 233 M HN 0.350 nan 8.290 nan 0.000 0.469 234 K N -0.193 120.326 120.400 0.198 0.000 2.295 234 K HA 0.467 4.787 4.320 -0.000 0.000 0.239 234 K C 0.783 177.448 176.600 0.109 0.000 0.991 234 K CA -0.497 55.877 56.287 0.145 0.000 0.845 234 K CB 1.832 34.407 32.500 0.124 0.000 1.197 234 K HN 0.787 nan 8.250 nan 0.000 0.441 235 S N 0.026 115.777 115.700 0.085 0.000 2.419 235 S HA -0.175 4.295 4.470 -0.000 0.000 0.233 235 S C 1.187 175.830 174.600 0.071 0.000 1.016 235 S CA 1.669 59.912 58.200 0.071 0.000 0.974 235 S CB -0.400 62.834 63.200 0.057 0.000 0.786 235 S HN 0.791 nan 8.310 nan 0.000 0.492 236 D N 0.769 121.211 120.400 0.071 0.000 2.352 236 D HA 0.219 4.859 4.640 -0.000 0.000 0.232 236 D C 1.336 177.686 176.300 0.084 0.000 1.055 236 D CA 0.627 54.668 54.000 0.069 0.000 0.891 236 D CB -0.703 40.130 40.800 0.055 0.000 0.897 236 D HN 0.633 nan 8.370 nan 0.000 0.529 237 G N -0.736 108.122 108.800 0.098 0.000 2.159 237 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.227 237 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.227 237 G C 0.276 175.254 174.900 0.130 0.000 0.986 237 G CA 0.133 45.303 45.100 0.117 0.000 0.651 237 G HN 0.433 nan 8.290 nan 0.000 0.523 238 T N 1.204 115.822 114.554 0.107 0.000 2.851 238 T HA 0.549 4.899 4.350 -0.000 0.000 0.298 238 T C -0.111 174.670 174.700 0.134 0.000 0.977 238 T CA 0.680 62.820 62.100 0.066 0.000 1.126 238 T CB 0.720 69.612 68.868 0.040 0.000 0.916 238 T HN 0.794 nan 8.240 nan 0.000 0.529 239 Y N 1.263 121.572 120.300 0.015 0.000 2.570 239 Y HA 0.848 5.397 4.550 -0.000 0.000 0.345 239 Y C -1.423 174.513 175.900 0.060 0.000 1.014 239 Y CA -1.881 56.197 58.100 -0.037 0.000 1.063 239 Y CB 1.447 39.599 38.460 -0.512 0.000 1.272 239 Y HN 0.727 nan 8.280 nan 0.000 0.477 240 W N 1.161 122.366 121.300 -0.158 0.000 3.213 240 W HA 0.667 5.326 4.660 -0.000 0.000 0.318 240 W C -2.272 174.246 176.519 -0.001 0.000 1.248 240 W CA -1.172 56.006 57.345 -0.279 0.000 1.187 240 W CB 1.324 30.601 29.460 -0.305 0.000 1.403 240 W HN 0.913 nan 8.180 nan 0.000 0.556 241 T N 2.070 116.651 114.554 0.045 0.000 2.923 241 T HA 0.725 5.075 4.350 -0.000 0.000 0.311 241 T C -1.647 173.074 174.700 0.035 0.000 1.183 241 T CA -0.372 61.771 62.100 0.072 0.000 1.020 241 T CB 1.445 70.477 68.868 0.274 0.000 1.165 241 T HN 0.429 nan 8.240 nan 0.000 0.482 242 I N 2.859 123.485 120.570 0.094 0.000 2.619 242 I HA 0.728 4.898 4.170 -0.000 0.000 0.292 242 I C -0.449 175.743 176.117 0.124 0.000 1.100 242 I CA -1.099 60.293 61.300 0.153 0.000 1.043 242 I CB 2.130 40.327 38.000 0.329 0.000 1.239 242 I HN 0.803 nan 8.210 nan 0.000 0.420 243 A N 7.429 130.290 122.820 0.068 0.000 2.359 243 A HA 0.871 5.190 4.320 -0.000 0.000 0.303 243 A C -0.998 176.592 177.584 0.011 0.000 1.066 243 A CA -0.387 51.702 52.037 0.086 0.000 0.730 243 A CB 0.983 20.047 19.000 0.107 0.000 1.211 243 A HN 0.631 nan 8.150 nan 0.000 0.439 244 I N 1.754 122.345 120.570 0.034 0.000 2.436 244 I HA 0.392 4.561 4.170 -0.000 0.000 0.289 244 I C -0.385 175.752 176.117 0.032 0.000 1.010 244 I CA -0.337 60.912 61.300 -0.086 0.000 1.098 244 I CB 2.560 40.342 38.000 -0.363 0.000 1.266 244 I HN 0.533 nan 8.210 nan 0.000 0.434 245 T N 7.306 121.907 114.554 0.079 0.000 2.963 245 T HA 0.253 4.603 4.350 -0.000 0.000 0.343 245 T C -1.733 173.020 174.700 0.089 0.000 1.146 245 T CA -1.086 61.099 62.100 0.142 0.000 1.016 245 T CB 1.223 70.286 68.868 0.325 0.000 1.046 245 T HN 0.466 nan 8.240 nan 0.000 0.496 246 P HA 0.033 nan 4.420 nan 0.000 0.231 246 P C 0.079 177.410 177.300 0.052 0.000 1.168 246 P CA 0.270 63.419 63.100 0.081 0.000 0.779 246 P CB 0.352 32.140 31.700 0.147 0.000 0.844 247 E N 2.418 122.535 120.200 -0.138 0.000 2.558 247 E HA -0.045 4.305 4.350 -0.000 0.000 0.255 247 E C -1.165 175.240 176.600 -0.325 0.000 0.968 247 E CA -0.777 55.454 56.400 -0.281 0.000 0.939 247 E CB 0.016 29.250 29.700 -0.777 0.000 0.921 247 E HN 0.274 nan 8.360 nan 0.000 0.477 248 P HA -0.202 nan 4.420 nan 0.000 0.218 248 P C 0.296 177.549 177.300 -0.078 0.000 1.148 248 P CA 1.280 64.349 63.100 -0.052 0.000 0.822 248 P CB 0.369 32.075 31.700 0.010 0.000 0.784 249 E N -0.469 119.630 120.200 -0.168 0.000 2.265 249 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 249 E C 0.708 177.418 176.600 0.183 0.000 0.996 249 E CA 1.020 57.432 56.400 0.020 0.000 0.832 249 E CB -0.639 29.157 29.700 0.160 0.000 0.756 249 E HN 0.560 nan 8.360 nan 0.000 0.491 250 F N -2.132 117.910 119.950 0.153 0.000 2.496 250 F HA 0.343 4.870 4.527 -0.000 0.000 0.373 250 F C -0.318 175.568 175.800 0.144 0.000 1.379 250 F CA -1.212 56.886 58.000 0.163 0.000 1.066 250 F CB -0.712 38.365 39.000 0.130 0.000 1.338 250 F HN -0.183 nan 8.300 nan 0.000 0.505 251 S N 0.657 116.413 115.700 0.094 0.000 2.558 251 S HA 0.347 4.817 4.470 -0.000 0.000 0.293 251 S C -0.939 173.835 174.600 0.289 0.000 1.292 251 S CA 0.171 58.453 58.200 0.137 0.000 1.063 251 S CB 0.972 64.231 63.200 0.098 0.000 0.831 251 S HN 0.573 nan 8.310 nan 0.000 0.499 252 Y N 1.258 121.607 120.300 0.082 0.000 2.480 252 Y HA 0.523 5.073 4.550 -0.000 0.000 0.329 252 Y C -1.603 174.279 175.900 -0.030 0.000 1.127 252 Y CA -0.905 57.233 58.100 0.062 0.000 1.037 252 Y CB 1.499 40.026 38.460 0.111 0.000 1.320 252 Y HN 0.712 nan 8.280 nan 0.000 0.446 253 V N 4.820 124.358 119.914 -0.628 0.000 2.686 253 V HA 0.623 4.743 4.120 -0.000 0.000 0.306 253 V C -0.908 174.768 176.094 -0.697 0.000 1.065 253 V CA -0.563 61.366 62.300 -0.619 0.000 0.894 253 V CB 1.939 33.251 31.823 -0.852 0.000 1.004 253 V HN 0.804 nan 8.190 nan 0.000 0.424 254 S N 4.207 119.676 115.700 -0.384 0.000 2.532 254 S HA 0.881 5.350 4.470 -0.000 0.000 0.301 254 S C -1.136 173.458 174.600 -0.009 0.000 1.083 254 S CA -0.596 57.502 58.200 -0.170 0.000 1.025 254 S CB 2.081 65.306 63.200 0.043 0.000 1.056 254 S HN 0.766 nan 8.310 nan 0.000 0.494 255 F N 1.203 121.100 119.950 -0.088 0.000 2.561 255 F HA 0.673 5.200 4.527 -0.000 0.000 0.313 255 F C -0.756 175.069 175.800 0.041 0.000 1.126 255 F CA -0.389 57.618 58.000 0.011 0.000 0.918 255 F CB 1.628 40.629 39.000 0.001 0.000 1.199 255 F HN 0.910 nan 8.300 nan 0.000 0.444 256 E N 4.190 124.086 120.200 -0.506 0.000 2.331 256 E HA 0.563 4.913 4.350 -0.000 0.000 0.275 256 E C -1.830 174.438 176.600 -0.553 0.000 0.895 256 E CA -0.554 55.655 56.400 -0.319 0.000 0.753 256 E CB 2.440 32.119 29.700 -0.034 0.000 1.216 256 E HN 0.744 nan 8.360 nan 0.000 0.434 257 T N 1.452 115.732 114.554 -0.456 0.000 2.840 257 T HA 0.231 4.581 4.350 -0.000 0.000 0.317 257 T C -0.965 173.417 174.700 -0.530 0.000 1.401 257 T CA -0.604 61.129 62.100 -0.612 0.000 1.028 257 T CB 0.859 69.505 68.868 -0.370 0.000 1.317 257 T HN 0.600 nan 8.240 nan 0.000 0.495 258 N N 2.907 121.180 118.700 -0.712 0.000 2.234 258 N HA 0.155 4.895 4.740 -0.000 0.000 0.227 258 N C 0.119 175.557 175.510 -0.121 0.000 1.151 258 N CA -0.426 52.436 53.050 -0.313 0.000 0.865 258 N CB -0.258 38.104 38.487 -0.208 0.000 1.066 258 N HN 0.438 nan 8.380 nan 0.000 0.515 259 L N 1.412 122.568 121.223 -0.111 0.000 2.540 259 L HA 0.138 4.478 4.340 -0.000 0.000 0.276 259 L C 0.348 177.282 176.870 0.107 0.000 1.212 259 L CA 0.168 54.999 54.840 -0.014 0.000 0.893 259 L CB 0.548 42.586 42.059 -0.035 0.000 1.138 259 L HN 0.159 nan 8.230 nan 0.000 0.491 260 S N 4.681 120.412 115.700 0.051 0.000 2.523 260 S HA 0.457 4.927 4.470 -0.000 0.000 0.275 260 S C -0.540 174.001 174.600 -0.098 0.000 1.281 260 S CA -0.606 57.622 58.200 0.048 0.000 1.050 260 S CB 0.199 63.416 63.200 0.029 0.000 0.937 260 S HN 0.726 nan 8.310 nan 0.000 0.492 261 Q N 2.079 121.708 119.800 -0.286 0.000 2.379 261 Q HA 0.250 4.590 4.340 -0.000 0.000 0.278 261 Q C 0.826 176.554 176.000 -0.452 0.000 1.068 261 Q CA -0.561 54.928 55.803 -0.523 0.000 0.816 261 Q CB 1.636 29.751 28.738 -1.037 0.000 1.387 261 Q HN 0.856 nan 8.270 nan 0.000 0.413 262 T N -2.468 111.908 114.554 -0.296 0.000 2.951 262 T HA 0.022 4.372 4.350 -0.000 0.000 0.268 262 T C 0.875 175.455 174.700 -0.199 0.000 1.073 262 T CA 0.788 62.778 62.100 -0.185 0.000 1.134 262 T CB 0.201 68.995 68.868 -0.122 0.000 0.884 262 T HN 0.322 nan 8.240 nan 0.000 0.479 263 S N -0.778 114.743 115.700 -0.298 0.000 2.572 263 S HA 0.508 4.978 4.470 -0.000 0.000 0.274 263 S C -0.940 173.456 174.600 -0.340 0.000 1.150 263 S CA -0.877 57.194 58.200 -0.215 0.000 0.944 263 S CB 1.025 64.153 63.200 -0.120 0.000 1.071 263 S HN 0.249 nan 8.310 nan 0.000 0.479 264 Y N 2.094 122.352 120.300 -0.070 0.000 2.466 264 Y HA 0.154 4.703 4.550 -0.000 0.000 0.272 264 Y C 1.585 177.421 175.900 -0.107 0.000 1.169 264 Y CA -0.134 57.915 58.100 -0.085 0.000 1.285 264 Y CB 0.176 38.589 38.460 -0.079 0.000 1.078 264 Y HN 0.590 nan 8.280 nan 0.000 0.523 265 D N 0.471 120.873 120.400 0.004 0.000 2.133 265 D HA -0.225 4.415 4.640 -0.000 0.000 0.195 265 D C 1.767 178.015 176.300 -0.086 0.000 0.997 265 D CA 1.742 55.717 54.000 -0.042 0.000 0.840 265 D CB -0.220 40.556 40.800 -0.039 0.000 0.947 265 D HN 0.365 nan 8.370 nan 0.000 0.452 266 D N -0.499 119.843 120.400 -0.096 0.000 2.084 266 D HA -0.125 4.515 4.640 -0.000 0.000 0.196 266 D C 1.964 178.179 176.300 -0.142 0.000 0.985 266 D CA 0.476 54.407 54.000 -0.115 0.000 0.826 266 D CB -0.158 40.572 40.800 -0.116 0.000 0.978 266 D HN 0.059 nan 8.370 nan 0.000 0.456 267 L N 0.396 121.540 121.223 -0.132 0.000 2.046 267 L HA -0.033 4.306 4.340 -0.000 0.000 0.208 267 L C 2.125 178.845 176.870 -0.251 0.000 1.077 267 L CA 1.460 56.200 54.840 -0.168 0.000 0.747 267 L CB -0.546 41.468 42.059 -0.075 0.000 0.896 267 L HN 0.205 nan 8.230 nan 0.000 0.432 268 I N -0.709 119.738 120.570 -0.205 0.000 2.179 268 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 268 I C 2.746 178.639 176.117 -0.372 0.000 1.088 268 I CA 1.522 62.638 61.300 -0.307 0.000 1.357 268 I CB -0.437 37.428 38.000 -0.224 0.000 1.051 268 I HN 0.319 nan 8.210 nan 0.000 0.409 269 R N 1.586 121.924 120.500 -0.271 0.000 2.083 269 R HA -0.210 4.130 4.340 -0.000 0.000 0.237 269 R C 2.277 178.434 176.300 -0.239 0.000 1.137 269 R CA 1.696 57.653 56.100 -0.238 0.000 0.951 269 R CB -0.085 30.124 30.300 -0.152 0.000 0.851 269 R HN 0.281 nan 8.270 nan 0.000 0.434 270 K N -0.183 120.077 120.400 -0.233 0.000 2.032 270 K HA -0.123 4.196 4.320 -0.000 0.000 0.209 270 K C 2.067 178.499 176.600 -0.280 0.000 1.048 270 K CA 1.774 57.925 56.287 -0.228 0.000 0.927 270 K CB -0.158 32.211 32.500 -0.219 0.000 0.712 270 K HN 0.047 nan 8.250 nan 0.000 0.441 271 V N 1.042 120.735 119.914 -0.369 0.000 2.295 271 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 271 V C 2.243 178.181 176.094 -0.260 0.000 1.049 271 V CA 1.540 63.616 62.300 -0.374 0.000 1.024 271 V CB -0.315 31.131 31.823 -0.629 0.000 0.648 271 V HN 0.105 nan 8.190 nan 0.000 0.447 272 V N -0.096 119.587 119.914 -0.385 0.000 2.515 272 V HA -0.254 3.866 4.120 -0.000 0.000 0.250 272 V C 2.399 178.392 176.094 -0.169 0.000 1.058 272 V CA 2.135 64.200 62.300 -0.392 0.000 1.064 272 V CB -0.534 30.873 31.823 -0.693 0.000 0.675 272 V HN 0.676 nan 8.190 nan 0.000 0.461 273 E N -0.065 120.033 120.200 -0.171 0.000 2.152 273 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 273 E C 2.160 178.670 176.600 -0.150 0.000 0.983 273 E CA 1.120 57.452 56.400 -0.113 0.000 0.818 273 E CB 0.138 29.766 29.700 -0.120 0.000 0.758 273 E HN 0.438 nan 8.360 nan 0.000 0.467 274 V N 0.085 119.841 119.914 -0.264 0.000 2.379 274 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 274 V C 1.653 177.462 176.094 -0.476 0.000 1.044 274 V CA 1.526 63.565 62.300 -0.435 0.000 1.036 274 V CB -0.362 31.040 31.823 -0.701 0.000 0.664 274 V HN 0.300 nan 8.190 nan 0.000 0.453 275 F N -0.525 119.391 119.950 -0.057 0.000 2.619 275 F HA 0.243 4.770 4.527 -0.000 0.000 0.293 275 F C 1.168 176.971 175.800 0.005 0.000 1.119 275 F CA -0.133 57.852 58.000 -0.026 0.000 1.445 275 F CB -0.054 38.891 39.000 -0.092 0.000 1.119 275 F HN -0.050 nan 8.300 nan 0.000 0.573 276 K N 0.846 121.327 120.400 0.135 0.000 3.689 276 K HA -0.175 4.145 4.320 -0.000 0.000 0.276 276 K C -2.738 173.984 176.600 0.203 0.000 0.932 276 K CA -0.150 56.229 56.287 0.154 0.000 0.758 276 K CB -1.635 30.928 32.500 0.105 0.000 1.500 276 K HN 0.192 nan 8.250 nan 0.000 0.448 277 P HA 0.040 nan 4.420 nan 0.000 0.277 277 P C 0.762 178.298 177.300 0.395 0.000 1.240 277 P CA -0.014 63.241 63.100 0.257 0.000 0.798 277 P CB 1.345 33.152 31.700 0.179 0.000 0.979 278 G N 1.698 110.680 108.800 0.304 0.000 2.494 278 G HA2 0.006 3.966 3.960 -0.000 0.000 0.216 278 G HA3 0.006 3.966 3.960 -0.000 0.000 0.216 278 G C 0.379 175.501 174.900 0.370 0.000 1.140 278 G CA 0.259 45.525 45.100 0.276 0.000 0.801 278 G HN 0.680 nan 8.290 nan 0.000 0.536 279 K N -1.190 119.440 120.400 0.383 0.000 2.568 279 K HA 0.620 4.940 4.320 -0.000 0.000 0.273 279 K C -1.526 175.287 176.600 0.356 0.000 0.951 279 K CA -1.127 55.360 56.287 0.334 0.000 0.854 279 K CB 1.825 34.448 32.500 0.204 0.000 1.424 279 K HN 0.257 nan 8.250 nan 0.000 0.427 280 F N -1.359 118.637 119.950 0.077 0.000 2.719 280 F HA 0.649 5.176 4.527 -0.000 0.000 0.309 280 F C -1.670 174.131 175.800 0.002 0.000 1.138 280 F CA -1.108 56.888 58.000 -0.007 0.000 0.943 280 F CB 1.060 39.975 39.000 -0.141 0.000 1.304 280 F HN 0.425 nan 8.300 nan 0.000 0.445 281 V N -0.445 119.530 119.914 0.102 0.000 2.960 281 V HA 0.992 5.112 4.120 -0.000 0.000 0.315 281 V C -0.651 175.418 176.094 -0.042 0.000 1.087 281 V CA -0.205 62.010 62.300 -0.141 0.000 0.982 281 V CB 1.409 33.148 31.823 -0.140 0.000 1.039 281 V HN 1.365 nan 8.190 nan 0.000 0.437 282 T N -0.216 114.181 114.554 -0.262 0.000 2.893 282 T HA 0.826 5.176 4.350 -0.000 0.000 0.291 282 T C -0.270 174.181 174.700 -0.415 0.000 1.028 282 T CA -0.014 61.962 62.100 -0.206 0.000 0.995 282 T CB 1.609 70.414 68.868 -0.104 0.000 1.051 282 T HN 1.612 nan 8.240 nan 0.000 0.470 283 T N 0.596 114.928 114.554 -0.370 0.000 2.861 283 T HA 0.720 5.070 4.350 -0.000 0.000 0.287 283 T C -1.145 173.282 174.700 -0.455 0.000 1.003 283 T CA -0.906 60.873 62.100 -0.536 0.000 0.977 283 T CB 1.554 70.074 68.868 -0.580 0.000 0.996 283 T HN 0.810 nan 8.240 nan 0.000 0.448 284 L N 2.836 123.626 121.223 -0.722 0.000 2.476 284 L HA 0.736 5.076 4.340 -0.000 0.000 0.269 284 L C -2.080 174.558 176.870 -0.387 0.000 0.965 284 L CA -0.784 53.778 54.840 -0.464 0.000 0.845 284 L CB 1.386 43.170 42.059 -0.459 0.000 1.259 284 L HN 0.795 nan 8.230 nan 0.000 0.403 285 F N 4.548 124.475 119.950 -0.039 0.000 2.443 285 F HA 0.781 5.308 4.527 -0.000 0.000 0.335 285 F C -0.162 175.750 175.800 0.187 0.000 1.104 285 F CA -0.586 57.510 58.000 0.160 0.000 1.013 285 F CB 2.128 41.131 39.000 0.004 0.000 1.136 285 F HN 0.155 nan 8.300 nan 0.000 0.470 286 V N 3.781 123.981 119.914 0.477 0.000 2.612 286 V HA 0.282 4.402 4.120 -0.000 0.000 0.301 286 V C -0.611 175.626 176.094 0.239 0.000 1.059 286 V CA -1.067 61.421 62.300 0.312 0.000 0.886 286 V CB 1.673 33.593 31.823 0.160 0.000 1.007 286 V HN 0.794 nan 8.190 nan 0.000 0.426 287 N N 4.390 123.108 118.700 0.030 0.000 2.405 287 N HA 0.221 4.961 4.740 -0.000 0.000 0.269 287 N C 0.737 176.175 175.510 -0.120 0.000 1.249 287 N CA -0.558 52.320 53.050 -0.287 0.000 0.974 287 N CB 0.597 38.666 38.487 -0.698 0.000 1.204 287 N HN 0.427 nan 8.380 nan 0.000 0.565 288 Q N -0.494 119.223 119.800 -0.139 0.000 2.291 288 Q HA 0.035 4.375 4.340 -0.000 0.000 0.205 288 Q C 0.956 176.928 176.000 -0.047 0.000 0.970 288 Q CA 1.141 56.903 55.803 -0.070 0.000 0.876 288 Q CB -0.425 28.275 28.738 -0.063 0.000 0.935 288 Q HN 0.662 nan 8.270 nan 0.000 0.455 289 S N 0.147 115.814 115.700 -0.056 0.000 2.535 289 S HA 0.061 4.531 4.470 -0.000 0.000 0.214 289 S C 0.777 175.373 174.600 -0.006 0.000 0.980 289 S CA -0.247 57.937 58.200 -0.027 0.000 0.907 289 S CB 0.367 63.550 63.200 -0.028 0.000 0.790 289 S HN 0.231 nan 8.310 nan 0.000 0.510 290 S N 1.726 117.426 115.700 0.001 0.000 2.562 290 S HA 0.111 4.581 4.470 -0.000 0.000 0.281 290 S C 1.172 175.789 174.600 0.027 0.000 1.333 290 S CA -0.348 57.872 58.200 0.034 0.000 1.052 290 S CB 0.401 63.642 63.200 0.069 0.000 0.884 290 S HN 0.080 nan 8.310 nan 0.000 0.506 291 K N 2.141 122.557 120.400 0.026 0.000 2.439 291 K HA 0.007 4.327 4.320 -0.000 0.000 0.197 291 K C 1.112 177.710 176.600 -0.003 0.000 1.041 291 K CA 0.181 56.471 56.287 0.004 0.000 0.970 291 K CB -1.177 31.317 32.500 -0.009 0.000 0.773 291 K HN 0.632 nan 8.250 nan 0.000 0.479 300 Q N 0.979 120.804 119.800 0.042 0.000 2.337 300 Q HA 0.337 4.677 4.340 -0.000 0.000 0.270 300 Q C 0.017 176.161 176.000 0.239 0.000 1.002 300 Q CA 0.255 56.138 55.803 0.133 0.000 0.888 300 Q CB 0.659 29.515 28.738 0.196 0.000 1.222 300 Q HN 0.288 nan 8.270 nan 0.000 0.400 301 K N 1.536 122.025 120.400 0.148 0.000 2.471 301 K HA 0.613 4.933 4.320 -0.000 0.000 0.252 301 K C -1.183 175.436 176.600 0.031 0.000 0.938 301 K CA -0.744 55.631 56.287 0.147 0.000 0.796 301 K CB 1.467 34.015 32.500 0.081 0.000 1.161 301 K HN 0.292 nan 8.250 nan 0.000 0.425 302 I N 1.908 122.478 120.570 0.001 0.000 2.478 302 I HA 0.197 4.367 4.170 -0.000 0.000 0.287 302 I C -0.031 176.152 176.117 0.110 0.000 1.042 302 I CA -0.637 60.614 61.300 -0.081 0.000 1.067 302 I CB 1.596 39.361 38.000 -0.392 0.000 1.233 302 I HN 0.924 nan 8.210 nan 0.000 0.431 303 E N 4.388 124.642 120.200 0.090 0.000 2.694 303 E HA 0.140 4.490 4.350 -0.000 0.000 0.250 303 E C 1.194 177.900 176.600 0.176 0.000 0.963 303 E CA 1.236 57.698 56.400 0.103 0.000 0.949 303 E CB 0.364 30.093 29.700 0.047 0.000 0.911 303 E HN 0.940 nan 8.360 nan 0.000 0.500 304 G N 3.594 112.438 108.800 0.073 0.000 2.179 304 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 304 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 304 G C -0.240 174.489 174.900 -0.285 0.000 0.977 304 G CA 0.221 45.264 45.100 -0.094 0.000 0.641 304 G HN 0.461 nan 8.290 nan 0.000 0.533 305 F N 0.183 120.170 119.950 0.061 0.000 2.546 305 F HA 0.673 5.200 4.527 -0.000 0.000 0.320 305 F C 0.348 176.245 175.800 0.162 0.000 1.076 305 F CA -1.029 57.040 58.000 0.115 0.000 0.928 305 F CB 1.948 41.019 39.000 0.119 0.000 1.189 305 F HN -0.008 nan 8.300 nan 0.000 0.465 306 K N 2.451 123.039 120.400 0.313 0.000 2.185 306 K HA 0.383 4.703 4.320 -0.000 0.000 0.269 306 K C -0.352 176.329 176.600 0.135 0.000 0.987 306 K CA -0.741 55.655 56.287 0.181 0.000 0.865 306 K CB 1.044 33.589 32.500 0.074 0.000 1.090 306 K HN 0.695 nan 8.250 nan 0.000 0.450 307 R N 5.641 126.131 120.500 -0.017 0.000 2.288 307 R HA 0.098 4.438 4.340 -0.000 0.000 0.330 307 R C 0.606 176.720 176.300 -0.311 0.000 1.069 307 R CA -0.020 55.813 56.100 -0.445 0.000 0.941 307 R CB 0.301 30.369 30.300 -0.386 0.000 0.998 307 R HN 0.772 nan 8.270 nan 0.000 0.452 308 L N 2.458 123.469 121.223 -0.352 0.000 2.168 308 L HA 0.150 4.490 4.340 -0.000 0.000 0.203 308 L C 0.401 177.169 176.870 -0.170 0.000 1.078 308 L CA 0.939 55.664 54.840 -0.192 0.000 0.780 308 L CB 0.063 42.042 42.059 -0.135 0.000 0.939 308 L HN 0.593 nan 8.230 nan 0.000 0.451 309 D N -2.154 118.104 120.400 -0.237 0.000 2.602 309 D HA 0.331 4.971 4.640 -0.000 0.000 0.236 309 D C -1.687 174.496 176.300 -0.195 0.000 1.209 309 D CA -0.244 53.682 54.000 -0.123 0.000 0.831 309 D CB 3.296 44.124 40.800 0.046 0.000 1.478 309 D HN -0.140 nan 8.370 nan 0.000 0.438 310 C N 1.702 120.950 119.300 -0.087 0.000 2.833 310 C HA 0.337 4.797 4.460 -0.000 0.000 0.383 310 C C -1.611 173.375 174.990 -0.006 0.000 1.058 310 C CA -0.217 58.740 59.018 -0.103 0.000 1.259 310 C CB 0.471 28.116 27.740 -0.159 0.000 1.726 310 C HN 0.503 nan 8.230 nan 0.000 0.484 311 Q N 3.509 123.353 119.800 0.074 0.000 2.304 311 Q HA 0.598 4.938 4.340 -0.000 0.000 0.270 311 Q C -0.469 175.556 176.000 0.042 0.000 1.035 311 Q CA -0.195 55.652 55.803 0.073 0.000 0.781 311 Q CB 2.510 31.320 28.738 0.121 0.000 1.261 311 Q HN 0.861 nan 8.270 nan 0.000 0.444 312 S N 0.887 116.581 115.700 -0.011 0.000 2.664 312 S HA 0.953 5.423 4.470 -0.000 0.000 0.304 312 S C -0.694 173.877 174.600 -0.047 0.000 1.099 312 S CA -0.583 57.587 58.200 -0.051 0.000 1.003 312 S CB 2.080 65.223 63.200 -0.095 0.000 1.092 312 S HN 0.689 nan 8.310 nan 0.000 0.525 313 A N 1.494 124.239 122.820 -0.125 0.000 2.594 313 A HA 0.723 5.043 4.320 -0.000 0.000 0.295 313 A C -1.101 176.141 177.584 -0.569 0.000 1.071 313 A CA -0.872 50.945 52.037 -0.366 0.000 0.685 313 A CB 1.333 20.002 19.000 -0.552 0.000 1.285 313 A HN 0.841 nan 8.150 nan 0.000 0.405 314 M N 2.398 121.675 119.600 -0.538 0.000 2.072 314 M HA 0.476 4.956 4.480 -0.000 0.000 0.331 314 M C -1.277 174.815 176.300 -0.347 0.000 1.004 314 M CA 0.194 55.277 55.300 -0.362 0.000 0.952 314 M CB 0.765 33.284 32.600 -0.135 0.000 1.511 314 M HN 0.684 nan 8.290 nan 0.000 0.422 315 F N 0.452 120.469 119.950 0.112 0.000 2.450 315 F HA 0.410 4.937 4.527 -0.000 0.000 0.361 315 F C 1.523 177.421 175.800 0.165 0.000 1.092 315 F CA -0.851 57.231 58.000 0.137 0.000 1.105 315 F CB 0.585 39.721 39.000 0.227 0.000 1.458 315 F HN 0.554 nan 8.300 nan 0.000 0.496 316 N N 0.173 119.119 118.700 0.411 0.000 2.011 316 N HA -0.200 4.540 4.740 -0.000 0.000 0.199 316 N C 0.277 175.921 175.510 0.223 0.000 1.047 316 N CA 1.836 55.045 53.050 0.265 0.000 0.863 316 N CB -0.037 38.594 38.487 0.240 0.000 1.056 316 N HN 0.483 nan 8.380 nan 0.000 0.427 317 D N -1.687 118.887 120.400 0.289 0.000 2.479 317 D HA 0.142 4.782 4.640 -0.000 0.000 0.218 317 D C -0.835 175.402 176.300 -0.105 0.000 1.177 317 D CA 0.147 54.184 54.000 0.061 0.000 0.830 317 D CB 0.526 41.295 40.800 -0.051 0.000 1.014 317 D HN 0.263 nan 8.370 nan 0.000 0.503 318 Y N 0.154 120.631 120.300 0.296 0.000 2.534 318 Y HA 0.298 4.848 4.550 -0.000 0.000 0.345 318 Y C 0.215 176.271 175.900 0.260 0.000 1.031 318 Y CA -1.152 57.154 58.100 0.342 0.000 1.022 318 Y CB 1.529 40.350 38.460 0.602 0.000 1.292 318 Y HN -0.329 nan 8.280 nan 0.000 0.459 319 N N 1.923 120.814 118.700 0.319 0.000 2.456 319 N HA 0.458 5.198 4.740 -0.000 0.000 0.296 319 N C -1.628 173.978 175.510 0.160 0.000 1.102 319 N CA -0.317 52.806 53.050 0.121 0.000 0.924 319 N CB 1.836 40.351 38.487 0.047 0.000 1.186 319 N HN 0.578 nan 8.380 nan 0.000 0.492 320 F N 0.950 120.782 119.950 -0.198 0.000 2.601 320 F HA 0.614 5.141 4.527 0.000 0.000 0.309 320 F C -1.290 174.346 175.800 -0.273 0.000 1.089 320 F CA -0.759 57.055 58.000 -0.311 0.000 0.940 320 F CB 1.397 40.153 39.000 -0.407 0.000 1.273 320 F HN 0.135 nan 8.300 nan 0.000 0.450 321 V N 6.844 125.918 119.914 -1.400 0.000 2.733 321 V HA 0.576 4.696 4.120 -0.000 0.000 0.306 321 V C -2.104 173.297 176.094 -1.156 0.000 1.084 321 V CA -0.662 61.085 62.300 -0.922 0.000 0.905 321 V CB 1.851 33.393 31.823 -0.468 0.000 1.010 321 V HN 0.727 nan 8.190 nan 0.000 0.424 322 F N 5.210 124.734 119.950 -0.710 0.000 2.482 322 F HA 0.860 5.387 4.527 0.000 0.000 0.331 322 F C -0.251 175.365 175.800 -0.308 0.000 1.115 322 F CA 0.084 57.805 58.000 -0.464 0.000 0.955 322 F CB 2.185 41.115 39.000 -0.118 0.000 1.136 322 F HN 0.521 nan 8.300 nan 0.000 0.452 323 T N 3.825 117.743 114.554 -1.061 0.000 2.893 323 T HA 0.440 4.789 4.350 -0.000 0.000 0.293 323 T C -1.216 172.827 174.700 -1.094 0.000 1.027 323 T CA -0.823 60.759 62.100 -0.864 0.000 0.988 323 T CB 1.605 70.191 68.868 -0.470 0.000 1.043 323 T HN 0.580 nan 8.240 nan 0.000 0.461 324 S N 1.708 116.846 115.700 -0.937 0.000 2.482 324 S HA 0.853 5.323 4.470 -0.000 0.000 0.303 324 S C -1.521 172.577 174.600 -0.837 0.000 1.091 324 S CA -0.603 57.185 58.200 -0.687 0.000 1.057 324 S CB 0.242 63.264 63.200 -0.297 0.000 1.031 324 S HN 0.480 nan 8.310 nan 0.000 0.485 325 F N 1.665 121.260 119.950 -0.591 0.000 2.603 325 F HA 0.823 5.350 4.527 -0.000 0.000 0.317 325 F C 0.204 175.854 175.800 -0.249 0.000 1.066 325 F CA -0.689 56.994 58.000 -0.529 0.000 0.941 325 F CB 2.281 40.619 39.000 -1.104 0.000 1.291 325 F HN 0.721 nan 8.300 nan 0.000 0.472 326 A N 1.875 124.840 122.820 0.242 0.000 2.486 326 A HA 0.560 4.879 4.320 -0.000 0.000 0.300 326 A C -1.083 176.684 177.584 0.305 0.000 1.048 326 A CA -0.964 51.231 52.037 0.265 0.000 0.696 326 A CB 1.565 20.634 19.000 0.116 0.000 1.278 326 A HN 0.743 nan 8.150 nan 0.000 0.405 327 K N 1.804 122.303 120.400 0.164 0.000 2.489 327 K HA 0.068 4.388 4.320 -0.000 0.000 0.278 327 K C -0.163 176.336 176.600 -0.167 0.000 1.000 327 K CA 0.336 56.434 56.287 -0.314 0.000 1.012 327 K CB 0.315 32.660 32.500 -0.258 0.000 0.903 327 K HN 0.648 nan 8.250 nan 0.000 0.485 328 K N 3.212 123.475 120.400 -0.228 0.000 2.355 328 K HA -0.001 4.319 4.320 -0.000 0.000 0.270 328 K C 0.093 176.642 176.600 -0.085 0.000 1.003 328 K CA 0.343 56.567 56.287 -0.105 0.000 0.957 328 K CB 0.948 33.395 32.500 -0.089 0.000 0.939 328 K HN 0.615 nan 8.250 nan 0.000 0.482 329 Q N 0.234 120.008 119.800 -0.044 0.000 2.860 329 Q HA 0.109 4.449 4.340 -0.000 0.000 0.401 329 Q C -1.065 174.923 176.000 -0.020 0.000 0.669 329 Q CA -0.925 54.859 55.803 -0.032 0.000 0.916 329 Q CB 0.674 29.401 28.738 -0.019 0.000 1.310 329 Q HN 0.690 nan 8.270 nan 0.000 0.394 330 Q N 0.000 119.793 119.800 -0.012 0.000 2.315 330 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 330 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 330 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 330 Q HN 0.000 nan 8.270 nan 0.000 0.481