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 3gdc_1_B DATA FIRST_RESID 14 DATA SEQUENCE SVLAERAGID PTAILRDFDR GRTSTLPDGR TLREWDIVAV DKDFEIAPGI DATA SEQUENCE IFKGWSYNGR IPGPTLWARE GDALRIHFTN AGAHPHTIHF HGVHRATMDG DATA SEQUENCE TPGIGAGSIA PGQSFTYEFD ATPFGTHLYH CHQSPLAPHI AKGLYGGFIV DATA SEQUENCE EPKEGRPPAD DEMVMVMNGY NTDGGDDNEF YSVNGLPFHF MDFPVKVKQH DATA SEQUENCE ELVRIHLINV LEYDPINSFH IHGNFFHYYP TGTMLTPSEY TDTISQVQGQ DATA SEQUENCE RGILELRFPY PGKFMFHAHK TEFAELGWMG FFEVS 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.668 174.600 0.114 0.000 1.055 14 S CA 0.000 58.289 58.200 0.148 0.000 1.107 14 S CB 0.000 63.334 63.200 0.223 0.000 0.593 15 V N 2.700 122.665 119.914 0.085 0.000 2.572 15 V HA 0.238 4.356 4.120 -0.003 0.000 0.291 15 V C 0.672 176.828 176.094 0.103 0.000 1.039 15 V CA -0.419 61.916 62.300 0.059 0.000 1.055 15 V CB 0.271 32.096 31.823 0.003 0.000 0.969 15 V HN 0.772 nan 8.190 nan 0.000 0.482 16 L N 3.981 125.265 121.223 0.103 0.000 2.506 16 L HA 0.087 4.426 4.340 -0.003 0.000 0.281 16 L C 1.814 178.701 176.870 0.028 0.000 1.228 16 L CA 0.351 55.253 54.840 0.102 0.000 0.850 16 L CB 0.264 42.377 42.059 0.089 0.000 1.110 16 L HN 0.850 nan 8.230 nan 0.000 0.496 17 A N 2.160 124.962 122.820 -0.030 0.000 1.908 17 A HA -0.215 4.103 4.320 -0.003 0.000 0.218 17 A C 2.112 179.673 177.584 -0.040 0.000 1.181 17 A CA 1.799 53.790 52.037 -0.077 0.000 0.627 17 A CB -0.395 18.512 19.000 -0.154 0.000 0.818 17 A HN 0.902 nan 8.150 nan 0.000 0.445 18 E N -0.314 119.868 120.200 -0.029 0.000 2.110 18 E HA -0.175 4.173 4.350 -0.003 0.000 0.193 18 E C 2.199 178.797 176.600 -0.004 0.000 0.988 18 E CA 1.470 57.862 56.400 -0.013 0.000 0.804 18 E CB -0.173 29.521 29.700 -0.010 0.000 0.745 18 E HN 0.577 nan 8.360 nan 0.000 0.458 19 R N -0.637 119.864 120.500 0.001 0.000 2.073 19 R HA 0.004 4.342 4.340 -0.003 0.000 0.229 19 R C 2.150 178.452 176.300 0.004 0.000 1.120 19 R CA 1.110 57.211 56.100 0.001 0.000 0.967 19 R CB -0.249 30.055 30.300 0.006 0.000 0.862 19 R HN 0.228 nan 8.270 nan 0.000 0.436 20 A N -0.244 122.583 122.820 0.011 0.000 1.933 20 A HA 0.030 4.349 4.320 -0.003 0.000 0.218 20 A C 1.650 179.298 177.584 0.107 0.000 1.175 20 A CA 1.570 53.627 52.037 0.033 0.000 0.628 20 A CB -0.597 18.404 19.000 0.001 0.000 0.814 20 A HN 0.601 nan 8.150 nan 0.000 0.444 21 G N -2.025 106.826 108.800 0.085 0.000 2.157 21 G HA2 -0.197 3.762 3.960 -0.003 0.000 0.248 21 G HA3 -0.197 3.762 3.960 -0.003 0.000 0.248 21 G C 0.040 175.078 174.900 0.230 0.000 0.979 21 G CA 0.321 45.505 45.100 0.139 0.000 0.650 21 G HN 0.642 nan 8.290 nan 0.000 0.529 22 I N 0.212 120.845 120.570 0.104 0.000 2.569 22 I HA 0.408 4.576 4.170 -0.003 0.000 0.290 22 I C -1.436 174.612 176.117 -0.116 0.000 1.088 22 I CA -0.907 60.390 61.300 -0.004 0.000 1.047 22 I CB 2.286 40.228 38.000 -0.096 0.000 1.237 22 I HN -0.007 nan 8.210 nan 0.000 0.421 23 D N 7.698 128.015 120.400 -0.139 0.000 2.464 23 D HA 0.358 4.996 4.640 -0.003 0.000 0.243 23 D C -2.021 174.110 176.300 -0.281 0.000 1.104 23 D CA -2.235 51.626 54.000 -0.231 0.000 0.883 23 D CB 1.910 42.627 40.800 -0.137 0.000 1.050 23 D HN 0.103 nan 8.370 nan 0.000 0.524 24 P HA -0.070 nan 4.420 nan 0.000 0.218 24 P C 1.248 178.510 177.300 -0.064 0.000 1.149 24 P CA 0.933 63.811 63.100 -0.369 0.000 0.817 24 P CB 0.418 31.668 31.700 -0.750 0.000 0.785 25 T N -0.705 113.775 114.554 -0.123 0.000 2.777 25 T HA -0.108 4.241 4.350 -0.003 0.000 0.266 25 T C 1.881 176.649 174.700 0.113 0.000 1.040 25 T CA 1.617 63.828 62.100 0.186 0.000 1.141 25 T CB -0.821 68.162 68.868 0.191 0.000 0.868 25 T HN 0.043 nan 8.240 nan 0.000 0.444 26 A N 1.164 123.994 122.820 0.017 0.000 1.873 26 A HA 0.024 4.343 4.320 -0.003 0.000 0.215 26 A C 2.263 179.851 177.584 0.007 0.000 1.186 26 A CA 1.079 53.125 52.037 0.015 0.000 0.616 26 A CB -0.792 18.203 19.000 -0.008 0.000 0.823 26 A HN 0.504 nan 8.150 nan 0.000 0.442 27 I N -0.651 119.913 120.570 -0.009 0.000 2.248 27 I HA -0.276 3.893 4.170 -0.003 0.000 0.248 27 I C 2.396 178.482 176.117 -0.052 0.000 1.107 27 I CA 1.229 62.512 61.300 -0.029 0.000 1.373 27 I CB -0.291 37.694 38.000 -0.026 0.000 1.055 27 I HN 0.375 nan 8.210 nan 0.000 0.418 28 L N 0.778 122.021 121.223 0.034 0.000 2.081 28 L HA -0.206 4.133 4.340 -0.003 0.000 0.212 28 L C 2.075 178.912 176.870 -0.054 0.000 1.080 28 L CA 2.026 56.886 54.840 0.034 0.000 0.754 28 L CB -0.343 41.811 42.059 0.159 0.000 0.893 28 L HN 0.145 nan 8.230 nan 0.000 0.433 29 R N -1.452 119.025 120.500 -0.039 0.000 2.565 29 R HA 0.147 4.486 4.340 -0.003 0.000 0.347 29 R C -0.307 175.955 176.300 -0.063 0.000 1.010 29 R CA -0.092 56.012 56.100 0.006 0.000 1.126 29 R CB 0.277 30.658 30.300 0.135 0.000 1.331 29 R HN 0.156 nan 8.270 nan 0.000 0.552 30 D N 0.644 120.927 120.400 -0.195 0.000 2.441 30 D HA 0.072 4.710 4.640 -0.003 0.000 0.221 30 D C -1.040 175.136 176.300 -0.207 0.000 1.156 30 D CA -0.280 53.660 54.000 -0.099 0.000 0.896 30 D CB 0.087 40.868 40.800 -0.031 0.000 1.028 30 D HN -0.088 nan 8.370 nan 0.000 0.509 31 F N 2.266 122.261 119.950 0.075 0.000 2.361 31 F HA 0.186 4.711 4.527 -0.003 0.000 0.364 31 F C 0.826 176.724 175.800 0.163 0.000 1.120 31 F CA -0.999 57.069 58.000 0.114 0.000 1.102 31 F CB 0.971 39.978 39.000 0.012 0.000 1.183 31 F HN 0.138 nan 8.300 nan 0.000 0.476 32 D N 3.844 124.482 120.400 0.396 0.000 2.374 32 D HA 0.113 4.751 4.640 -0.003 0.000 0.240 32 D C 1.008 177.734 176.300 0.711 0.000 1.229 32 D CA 0.011 54.285 54.000 0.457 0.000 0.895 32 D CB 0.576 41.630 40.800 0.424 0.000 1.046 32 D HN 0.552 nan 8.370 nan 0.000 0.498 33 R N 2.349 123.151 120.500 0.503 0.000 2.313 33 R HA 0.217 4.555 4.340 -0.003 0.000 0.199 33 R C 1.539 177.972 176.300 0.221 0.000 0.958 33 R CA 0.275 56.675 56.100 0.500 0.000 1.047 33 R CB 0.009 30.459 30.300 0.249 0.000 0.955 33 R HN 0.612 nan 8.270 nan 0.000 0.481 34 G N 2.484 111.364 108.800 0.133 0.000 2.575 34 G HA2 -0.367 3.592 3.960 -0.003 0.000 0.267 34 G HA3 -0.367 3.592 3.960 -0.003 0.000 0.267 34 G C -0.650 174.085 174.900 -0.275 0.000 1.264 34 G CA 0.059 44.887 45.100 -0.452 0.000 0.935 34 G HN 0.484 nan 8.290 nan 0.000 0.568 35 R N -0.528 119.755 120.500 -0.362 0.000 2.445 35 R HA 0.721 5.060 4.340 -0.003 0.000 0.308 35 R C -0.152 176.023 176.300 -0.208 0.000 0.961 35 R CA -0.120 55.861 56.100 -0.198 0.000 0.862 35 R CB 1.677 31.896 30.300 -0.134 0.000 1.144 35 R HN 1.022 nan 8.270 nan 0.000 0.447 36 T N -0.603 113.877 114.554 -0.124 0.000 2.885 36 T HA 0.651 4.999 4.350 -0.003 0.000 0.285 36 T C -0.119 174.542 174.700 -0.065 0.000 1.019 36 T CA -0.707 61.335 62.100 -0.097 0.000 1.010 36 T CB 1.750 70.587 68.868 -0.052 0.000 1.022 36 T HN 0.800 nan 8.240 nan 0.000 0.466 37 S N 0.672 116.337 115.700 -0.058 0.000 2.638 37 S HA 0.708 5.177 4.470 -0.003 0.000 0.274 37 S C -0.877 173.704 174.600 -0.032 0.000 1.157 37 S CA -0.975 57.200 58.200 -0.041 0.000 0.826 37 S CB 1.408 64.583 63.200 -0.043 0.000 1.139 37 S HN 0.818 nan 8.310 nan 0.000 0.474 38 T N 2.148 116.688 114.554 -0.023 0.000 2.767 38 T HA 0.507 4.856 4.350 -0.003 0.000 0.284 38 T C 0.053 174.742 174.700 -0.018 0.000 0.973 38 T CA -0.507 61.583 62.100 -0.017 0.000 0.996 38 T CB 0.337 69.198 68.868 -0.011 0.000 0.927 38 T HN 0.502 nan 8.240 nan 0.000 0.456 39 L N 4.562 125.775 121.223 -0.017 0.000 2.466 39 L HA 0.241 4.580 4.340 -0.003 0.000 0.257 39 L C -1.099 175.764 176.870 -0.012 0.000 1.189 39 L CA -2.002 52.828 54.840 -0.017 0.000 0.813 39 L CB 0.391 42.440 42.059 -0.017 0.000 1.118 39 L HN 0.404 nan 8.230 nan 0.000 0.471 40 P HA -0.176 nan 4.420 nan 0.000 0.218 40 P C 0.893 178.190 177.300 -0.006 0.000 1.148 40 P CA 0.953 64.048 63.100 -0.009 0.000 0.822 40 P CB 0.160 31.855 31.700 -0.009 0.000 0.784 41 D N -1.309 119.088 120.400 -0.006 0.000 2.221 41 D HA -0.111 4.527 4.640 -0.003 0.000 0.204 41 D C 1.718 178.016 176.300 -0.002 0.000 0.982 41 D CA 1.787 55.785 54.000 -0.003 0.000 0.857 41 D CB -0.505 40.293 40.800 -0.002 0.000 0.934 41 D HN 0.201 nan 8.370 nan 0.000 0.475 42 G N 0.057 108.855 108.800 -0.004 0.000 2.213 42 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.236 42 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.236 42 G C 0.514 175.413 174.900 -0.001 0.000 0.991 42 G CA 0.151 45.250 45.100 -0.002 0.000 0.629 42 G HN 0.391 nan 8.290 nan 0.000 0.517 43 R N 1.021 121.520 120.500 -0.001 0.000 2.694 43 R HA 0.430 4.769 4.340 -0.003 0.000 0.268 43 R C 0.170 176.467 176.300 -0.005 0.000 1.061 43 R CA 0.630 56.730 56.100 -0.000 0.000 1.133 43 R CB 0.257 30.557 30.300 0.000 0.000 1.020 43 R HN 0.185 nan 8.270 nan 0.000 0.475 44 T N 3.220 117.772 114.554 -0.002 0.000 2.832 44 T HA 0.197 4.546 4.350 -0.003 0.000 0.296 44 T C -0.350 174.336 174.700 -0.025 0.000 0.968 44 T CA -0.420 61.674 62.100 -0.009 0.000 1.107 44 T CB 0.615 69.486 68.868 0.005 0.000 0.916 44 T HN 0.191 nan 8.240 nan 0.000 0.517 45 L N 4.138 125.335 121.223 -0.044 0.000 2.282 45 L HA 0.592 4.930 4.340 -0.003 0.000 0.288 45 L C -0.029 176.771 176.870 -0.116 0.000 1.033 45 L CA -0.354 54.444 54.840 -0.070 0.000 0.807 45 L CB 0.828 42.848 42.059 -0.064 0.000 1.209 45 L HN 0.526 nan 8.230 nan 0.000 0.423 46 R N 4.164 124.561 120.500 -0.170 0.000 2.480 46 R HA 0.577 4.915 4.340 -0.003 0.000 0.306 46 R C -1.247 174.730 176.300 -0.539 0.000 0.958 46 R CA -0.434 55.459 56.100 -0.344 0.000 0.861 46 R CB 1.224 31.341 30.300 -0.305 0.000 1.171 46 R HN 0.770 nan 8.270 nan 0.000 0.445 47 E N 3.746 123.555 120.200 -0.653 0.000 2.317 47 E HA 0.416 4.765 4.350 -0.003 0.000 0.270 47 E C -1.090 175.193 176.600 -0.528 0.000 0.885 47 E CA -0.807 55.339 56.400 -0.424 0.000 0.760 47 E CB 2.314 31.963 29.700 -0.085 0.000 1.227 47 E HN 0.393 nan 8.360 nan 0.000 0.434 48 W N 0.861 122.197 121.300 0.059 0.000 3.033 48 W HA 0.316 4.975 4.660 -0.003 0.000 0.336 48 W C -0.981 175.626 176.519 0.148 0.000 1.173 48 W CA -0.637 56.759 57.345 0.085 0.000 1.185 48 W CB 2.095 31.580 29.460 0.040 0.000 1.425 48 W HN 0.439 nan 8.180 nan 0.000 0.536 49 D N 1.818 122.440 120.400 0.371 0.000 2.256 49 D HA 0.564 5.203 4.640 -0.003 0.000 0.240 49 D C -0.502 175.960 176.300 0.270 0.000 1.062 49 D CA -0.127 54.049 54.000 0.294 0.000 0.832 49 D CB 1.720 42.632 40.800 0.187 0.000 1.135 49 D HN 0.063 nan 8.370 nan 0.000 0.484 50 I N 1.875 122.618 120.570 0.287 0.000 2.466 50 I HA 0.348 4.517 4.170 -0.003 0.000 0.289 50 I C -0.796 175.558 176.117 0.395 0.000 1.026 50 I CA -1.029 60.449 61.300 0.296 0.000 1.078 50 I CB 2.129 40.226 38.000 0.161 0.000 1.249 50 I HN -0.056 nan 8.210 nan 0.000 0.429 51 V N 5.100 125.214 119.914 0.334 0.000 2.448 51 V HA 0.534 4.653 4.120 -0.003 0.000 0.295 51 V C 0.387 176.696 176.094 0.358 0.000 1.025 51 V CA -0.716 61.735 62.300 0.251 0.000 0.859 51 V CB 1.690 33.595 31.823 0.137 0.000 0.988 51 V HN 0.826 nan 8.190 nan 0.000 0.431 52 A N 5.272 128.316 122.820 0.372 0.000 2.404 52 A HA 0.660 4.979 4.320 -0.003 0.000 0.273 52 A C -0.117 177.542 177.584 0.125 0.000 1.144 52 A CA -0.185 52.020 52.037 0.280 0.000 0.806 52 A CB 0.268 19.457 19.000 0.316 0.000 1.080 52 A HN 1.440 nan 8.150 nan 0.000 0.509 53 V N 0.397 120.374 119.914 0.104 0.000 2.789 53 V HA 0.589 4.708 4.120 -0.003 0.000 0.311 53 V C -1.047 175.122 176.094 0.125 0.000 1.073 53 V CA -1.234 61.124 62.300 0.098 0.000 0.921 53 V CB 2.024 33.905 31.823 0.097 0.000 1.009 53 V HN 0.658 nan 8.190 nan 0.000 0.426 54 D N 3.318 123.799 120.400 0.134 0.000 2.312 54 D HA 0.493 5.131 4.640 -0.003 0.000 0.252 54 D C -0.304 176.053 176.300 0.096 0.000 1.150 54 D CA 0.320 54.446 54.000 0.209 0.000 0.870 54 D CB 1.503 42.439 40.800 0.228 0.000 1.153 54 D HN 0.752 nan 8.370 nan 0.000 0.457 55 K N 1.786 122.223 120.400 0.062 0.000 2.543 55 K HA 0.192 4.510 4.320 -0.003 0.000 0.255 55 K C -1.670 174.706 176.600 -0.374 0.000 0.934 55 K CA -0.719 55.442 56.287 -0.210 0.000 0.810 55 K CB 1.895 34.178 32.500 -0.362 0.000 1.315 55 K HN 0.129 nan 8.250 nan 0.000 0.433 56 D N 2.763 122.919 120.400 -0.407 0.000 2.256 56 D HA 0.318 4.957 4.640 -0.003 0.000 0.250 56 D C -0.829 175.157 176.300 -0.525 0.000 1.093 56 D CA 0.373 54.190 54.000 -0.305 0.000 0.882 56 D CB 0.430 41.130 40.800 -0.166 0.000 1.185 56 D HN 0.224 nan 8.370 nan 0.000 0.437 57 F N 0.258 120.218 119.950 0.017 0.000 2.529 57 F HA 0.198 4.723 4.527 -0.002 0.000 0.320 57 F C 0.789 176.552 175.800 -0.061 0.000 1.118 57 F CA -1.000 56.990 58.000 -0.016 0.000 0.915 57 F CB 1.628 40.621 39.000 -0.011 0.000 1.161 57 F HN 0.134 nan 8.300 nan 0.000 0.445 58 E N 4.250 124.495 120.200 0.075 0.000 1.893 58 E HA 0.187 4.536 4.350 -0.003 0.000 0.269 58 E C 0.900 177.443 176.600 -0.095 0.000 1.129 58 E CA -0.121 56.268 56.400 -0.019 0.000 0.904 58 E CB 0.256 29.941 29.700 -0.025 0.000 1.077 58 E HN 0.765 nan 8.360 nan 0.000 0.407 59 I N 1.099 121.535 120.570 -0.223 0.000 2.716 59 I HA 0.294 4.462 4.170 -0.003 0.000 0.259 59 I C 0.662 176.531 176.117 -0.414 0.000 1.172 59 I CA -0.077 60.974 61.300 -0.415 0.000 1.478 59 I CB 0.362 37.856 38.000 -0.843 0.000 1.104 59 I HN 0.241 nan 8.210 nan 0.000 0.439 60 A N 0.755 123.328 122.820 -0.411 0.000 2.515 60 A HA 0.715 5.033 4.320 -0.003 0.000 0.298 60 A C -2.818 174.666 177.584 -0.165 0.000 1.059 60 A CA -1.602 50.221 52.037 -0.357 0.000 0.698 60 A CB 0.611 19.146 19.000 -0.775 0.000 1.289 60 A HN -0.099 nan 8.150 nan 0.000 0.404 61 P HA 0.178 nan 4.420 nan 0.000 0.253 61 P C 1.098 178.389 177.300 -0.016 0.000 1.170 61 P CA 2.538 65.623 63.100 -0.026 0.000 0.806 61 P CB 0.138 31.838 31.700 0.000 0.000 0.775 62 G N 3.391 112.180 108.800 -0.019 0.000 2.199 62 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.254 62 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.254 62 G C 0.148 175.045 174.900 -0.005 0.000 0.982 62 G CA -0.480 44.617 45.100 -0.005 0.000 0.632 62 G HN 0.478 nan 8.290 nan 0.000 0.529 63 I N 1.744 122.293 120.570 -0.035 0.000 2.307 63 I HA 0.452 4.621 4.170 -0.003 0.000 0.289 63 I C 0.492 176.581 176.117 -0.045 0.000 1.021 63 I CA -0.988 60.294 61.300 -0.031 0.000 1.224 63 I CB 0.859 38.809 38.000 -0.084 0.000 1.376 63 I HN 0.033 nan 8.210 nan 0.000 0.470 64 I N 6.658 127.228 120.570 -0.001 0.000 2.321 64 I HA 0.237 4.405 4.170 -0.003 0.000 0.291 64 I C -0.398 175.755 176.117 0.061 0.000 0.998 64 I CA -0.573 60.735 61.300 0.013 0.000 1.227 64 I CB 1.285 39.279 38.000 -0.010 0.000 1.368 64 I HN 0.346 nan 8.210 nan 0.000 0.466 65 F N 7.176 127.083 119.950 -0.071 0.000 2.405 65 F HA 0.346 4.872 4.527 -0.002 0.000 0.355 65 F C 0.228 176.041 175.800 0.022 0.000 1.121 65 F CA -0.669 57.302 58.000 -0.048 0.000 1.112 65 F CB 0.641 39.553 39.000 -0.146 0.000 1.126 65 F HN 0.290 nan 8.300 nan 0.000 0.481 66 K N 5.618 125.688 120.400 -0.551 0.000 2.262 66 K HA 0.296 4.614 4.320 -0.003 0.000 0.288 66 K C 0.305 176.536 176.600 -0.614 0.000 1.090 66 K CA -0.237 55.794 56.287 -0.427 0.000 0.918 66 K CB 0.463 32.756 32.500 -0.344 0.000 1.139 66 K HN 0.843 nan 8.250 nan 0.000 0.462 67 G N 2.106 110.857 108.800 -0.083 0.000 2.437 67 G HA2 0.364 4.323 3.960 -0.003 0.000 0.319 67 G HA3 0.364 4.323 3.960 -0.003 0.000 0.319 67 G C -1.242 173.794 174.900 0.226 0.000 1.158 67 G CA -0.592 44.617 45.100 0.182 0.000 0.899 67 G HN 0.445 nan 8.290 nan 0.000 0.502 68 W N 1.375 122.707 121.300 0.054 0.000 2.411 68 W HA 0.584 5.243 4.660 -0.003 0.000 0.317 68 W C 0.208 176.638 176.519 -0.148 0.000 1.030 68 W CA -1.444 55.857 57.345 -0.073 0.000 1.239 68 W CB 1.087 30.432 29.460 -0.192 0.000 1.304 68 W HN 0.645 nan 8.180 nan 0.000 0.437 69 S N 2.002 117.766 115.700 0.106 0.000 2.568 69 S HA 0.673 5.141 4.470 -0.003 0.000 0.293 69 S C -1.422 173.159 174.600 -0.032 0.000 1.089 69 S CA -0.722 57.484 58.200 0.010 0.000 0.945 69 S CB 1.843 65.196 63.200 0.255 0.000 1.077 69 S HN 0.175 nan 8.310 nan 0.000 0.485 70 Y N 1.856 122.211 120.300 0.092 0.000 2.350 70 Y HA 0.392 4.940 4.550 -0.003 0.000 0.340 70 Y C 0.766 176.752 175.900 0.144 0.000 1.006 70 Y CA -0.560 57.627 58.100 0.147 0.000 1.166 70 Y CB 0.257 38.818 38.460 0.168 0.000 1.168 70 Y HN 0.859 nan 8.280 nan 0.000 0.502 71 N N 2.069 120.958 118.700 0.314 0.000 2.725 71 N HA -0.194 4.544 4.740 -0.003 0.000 0.249 71 N C 0.979 176.606 175.510 0.194 0.000 1.103 71 N CA 1.416 54.601 53.050 0.224 0.000 0.707 71 N CB -1.223 37.390 38.487 0.209 0.000 1.043 71 N HN 1.122 nan 8.380 nan 0.000 0.553 72 G N -0.754 108.174 108.800 0.212 0.000 2.179 72 G HA2 -0.364 3.595 3.960 -0.003 0.000 0.257 72 G HA3 -0.364 3.595 3.960 -0.003 0.000 0.257 72 G C -0.029 175.073 174.900 0.336 0.000 1.010 72 G CA 0.802 46.049 45.100 0.245 0.000 0.736 72 G HN 0.916 nan 8.290 nan 0.000 0.513 73 R N -1.134 119.510 120.500 0.241 0.000 2.725 73 R HA 0.820 5.159 4.340 -0.003 0.000 0.277 73 R C -0.842 175.405 176.300 -0.088 0.000 0.987 73 R CA -1.315 54.849 56.100 0.107 0.000 0.901 73 R CB 1.704 32.050 30.300 0.077 0.000 1.207 73 R HN 0.144 nan 8.270 nan 0.000 0.463 74 I N 2.849 123.232 120.570 -0.313 0.000 2.410 74 I HA 0.365 4.534 4.170 -0.003 0.000 0.286 74 I C -2.129 173.873 176.117 -0.191 0.000 1.009 74 I CA -2.617 58.472 61.300 -0.351 0.000 1.111 74 I CB 2.370 40.064 38.000 -0.510 0.000 1.262 74 I HN 0.460 nan 8.210 nan 0.000 0.443 75 P HA 0.100 nan 4.420 nan 0.000 0.273 75 P C 0.278 177.534 177.300 -0.073 0.000 1.250 75 P CA -0.060 62.990 63.100 -0.084 0.000 0.793 75 P CB 0.632 32.376 31.700 0.074 0.000 1.011 76 G N 0.715 109.490 108.800 -0.041 0.000 2.712 76 G HA2 0.221 4.179 3.960 -0.003 0.000 0.258 76 G HA3 0.221 4.179 3.960 -0.003 0.000 0.258 76 G C -2.386 172.600 174.900 0.143 0.000 1.241 76 G CA -0.942 44.245 45.100 0.145 0.000 0.923 76 G HN 0.368 nan 8.290 nan 0.000 0.548 77 P HA 0.108 nan 4.420 nan 0.000 0.264 77 P C -0.038 177.361 177.300 0.164 0.000 1.183 77 P CA 0.416 63.605 63.100 0.148 0.000 0.763 77 P CB 0.454 32.225 31.700 0.119 0.000 0.807 78 T N 4.834 119.451 114.554 0.105 0.000 2.739 78 T HA 0.271 4.619 4.350 -0.003 0.000 0.298 78 T C 0.381 175.205 174.700 0.206 0.000 0.929 78 T CA -0.310 61.865 62.100 0.126 0.000 1.014 78 T CB -0.419 68.437 68.868 -0.020 0.000 0.914 78 T HN 0.158 nan 8.240 nan 0.000 0.509 79 L N 3.394 124.728 121.223 0.186 0.000 2.349 79 L HA 0.468 4.807 4.340 -0.003 0.000 0.275 79 L C -0.218 176.924 176.870 0.453 0.000 1.115 79 L CA -0.682 54.197 54.840 0.065 0.000 0.820 79 L CB 0.689 42.433 42.059 -0.525 0.000 1.135 79 L HN 0.676 nan 8.230 nan 0.000 0.445 80 W N 3.688 125.258 121.300 0.451 0.000 2.702 80 W HA 0.675 5.333 4.660 -0.003 0.000 0.331 80 W C -0.904 175.910 176.519 0.492 0.000 1.049 80 W CA -0.344 57.240 57.345 0.399 0.000 1.230 80 W CB 1.650 31.306 29.460 0.326 0.000 1.408 80 W HN 0.566 nan 8.180 nan 0.000 0.492 81 A N 4.982 127.590 122.820 -0.353 0.000 2.594 81 A HA 0.754 5.072 4.320 -0.003 0.000 0.291 81 A C -1.682 175.359 177.584 -0.906 0.000 1.105 81 A CA -1.093 50.761 52.037 -0.306 0.000 0.694 81 A CB 1.864 20.993 19.000 0.215 0.000 1.291 81 A HN 0.715 nan 8.150 nan 0.000 0.410 82 R N 0.843 121.034 120.500 -0.515 0.000 2.428 82 R HA 0.357 4.696 4.340 -0.003 0.000 0.294 82 R C -0.025 176.185 176.300 -0.151 0.000 1.000 82 R CA -0.409 55.473 56.100 -0.362 0.000 0.960 82 R CB 0.832 31.043 30.300 -0.148 0.000 1.076 82 R HN 0.861 nan 8.270 nan 0.000 0.475 83 E N 2.228 122.363 120.200 -0.108 0.000 2.652 83 E HA -0.093 4.256 4.350 -0.003 0.000 0.255 83 E C 0.352 176.961 176.600 0.015 0.000 0.952 83 E CA 1.590 57.988 56.400 -0.003 0.000 0.947 83 E CB 0.210 29.942 29.700 0.054 0.000 0.912 83 E HN 0.892 nan 8.360 nan 0.000 0.489 84 G N 4.193 113.018 108.800 0.042 0.000 2.234 84 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.235 84 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.235 84 G C -0.130 174.794 174.900 0.040 0.000 0.997 84 G CA 0.049 45.173 45.100 0.041 0.000 0.623 84 G HN 0.656 nan 8.290 nan 0.000 0.514 85 D N 1.551 121.975 120.400 0.039 0.000 2.506 85 D HA 0.471 5.109 4.640 -0.003 0.000 0.234 85 D C 0.851 177.180 176.300 0.050 0.000 1.143 85 D CA 1.084 55.107 54.000 0.039 0.000 0.871 85 D CB 0.977 41.805 40.800 0.047 0.000 1.190 85 D HN 0.837 nan 8.370 nan 0.000 0.459 86 A N 3.147 125.975 122.820 0.014 0.000 2.362 86 A HA 0.457 4.775 4.320 -0.003 0.000 0.276 86 A C -0.069 177.484 177.584 -0.051 0.000 1.153 86 A CA -0.418 51.612 52.037 -0.011 0.000 0.813 86 A CB 0.079 19.061 19.000 -0.030 0.000 1.081 86 A HN 0.521 nan 8.150 nan 0.000 0.507 87 L N 2.731 123.894 121.223 -0.100 0.000 2.334 87 L HA 0.669 5.008 4.340 -0.003 0.000 0.273 87 L C 0.282 176.926 176.870 -0.376 0.000 1.013 87 L CA -0.553 54.181 54.840 -0.177 0.000 0.816 87 L CB 1.792 43.772 42.059 -0.132 0.000 1.278 87 L HN 0.750 nan 8.230 nan 0.000 0.431 88 R N 2.638 122.953 120.500 -0.307 0.000 2.514 88 R HA 0.564 4.902 4.340 -0.003 0.000 0.296 88 R C -1.538 174.563 176.300 -0.331 0.000 1.012 88 R CA -0.730 55.112 56.100 -0.429 0.000 0.897 88 R CB 2.378 32.429 30.300 -0.415 0.000 1.184 88 R HN 0.411 nan 8.270 nan 0.000 0.440 89 I N 3.772 124.125 120.570 -0.361 0.000 2.359 89 I HA 0.188 4.356 4.170 -0.003 0.000 0.284 89 I C -0.080 175.982 176.117 -0.093 0.000 1.018 89 I CA -0.419 60.829 61.300 -0.086 0.000 1.173 89 I CB 0.894 38.877 38.000 -0.029 0.000 1.326 89 I HN 0.366 nan 8.210 nan 0.000 0.462 90 H N 6.553 125.707 119.070 0.140 0.000 2.911 90 H HA 0.177 4.731 4.556 -0.002 0.000 0.273 90 H C -0.778 174.694 175.328 0.240 0.000 1.157 90 H CA -0.255 55.861 56.048 0.114 0.000 1.402 90 H CB 0.523 30.313 29.762 0.047 0.000 1.463 90 H HN 0.351 nan 8.280 nan 0.000 0.475 91 F N 2.960 123.027 119.950 0.196 0.000 2.420 91 F HA 0.278 4.804 4.527 -0.002 0.000 0.342 91 F C -0.266 175.655 175.800 0.202 0.000 1.113 91 F CA -0.584 57.561 58.000 0.243 0.000 1.059 91 F CB 1.376 40.621 39.000 0.408 0.000 1.128 91 F HN 0.174 nan 8.300 nan 0.000 0.475 92 T N 5.491 119.810 114.554 -0.392 0.000 2.848 92 T HA 0.202 4.550 4.350 -0.003 0.000 0.285 92 T C -0.908 173.340 174.700 -0.754 0.000 0.995 92 T CA -0.764 61.049 62.100 -0.478 0.000 0.970 92 T CB 0.996 69.772 68.868 -0.152 0.000 0.976 92 T HN 0.516 nan 8.240 nan 0.000 0.441 93 N N 2.004 120.330 118.700 -0.625 0.000 2.437 93 N HA 0.418 5.156 4.740 -0.003 0.000 0.243 93 N C 0.224 175.674 175.510 -0.101 0.000 1.041 93 N CA -0.669 52.201 53.050 -0.300 0.000 0.940 93 N CB 0.929 39.354 38.487 -0.103 0.000 1.133 93 N HN 0.735 nan 8.380 nan 0.000 0.506 94 A N 2.358 125.160 122.820 -0.031 0.000 2.465 94 A HA 0.417 4.735 4.320 -0.003 0.000 0.255 94 A C 0.951 178.551 177.584 0.027 0.000 1.274 94 A CA -0.141 51.895 52.037 -0.002 0.000 0.920 94 A CB -0.303 18.702 19.000 0.008 0.000 1.033 94 A HN 0.594 nan 8.150 nan 0.000 0.516 95 G N -2.268 106.570 108.800 0.062 0.000 2.557 95 G HA2 0.463 4.421 3.960 -0.003 0.000 0.292 95 G HA3 0.463 4.421 3.960 -0.003 0.000 0.292 95 G C 0.901 175.802 174.900 0.002 0.000 1.237 95 G CA 0.158 45.300 45.100 0.070 0.000 0.978 95 G HN 0.506 nan 8.290 nan 0.000 0.498 96 A N -1.134 121.673 122.820 -0.021 0.000 2.178 96 A HA 0.312 4.631 4.320 -0.003 0.000 0.211 96 A C 0.732 178.076 177.584 -0.400 0.000 1.157 96 A CA 0.609 52.545 52.037 -0.169 0.000 0.780 96 A CB -0.221 18.684 19.000 -0.159 0.000 0.828 96 A HN 0.642 nan 8.150 nan 0.000 0.476 97 H N -0.737 118.143 119.070 -0.316 0.000 2.670 97 H HA 0.471 5.026 4.556 -0.002 0.000 0.361 97 H C -2.658 172.280 175.328 -0.650 0.000 1.169 97 H CA -2.104 53.668 56.048 -0.460 0.000 1.198 97 H CB 0.959 30.331 29.762 -0.650 0.000 1.700 97 H HN 0.023 nan 8.280 nan 0.000 0.542 98 P HA 0.090 nan 4.420 nan 0.000 0.271 98 P C -0.649 176.364 177.300 -0.477 0.000 1.218 98 P CA 0.390 63.325 63.100 -0.276 0.000 0.780 98 P CB 1.223 32.849 31.700 -0.123 0.000 0.901 99 H N -0.723 118.438 119.070 0.152 0.000 2.990 99 H HA 0.546 5.101 4.556 -0.002 0.000 0.343 99 H C 0.140 175.665 175.328 0.328 0.000 1.270 99 H CA -0.264 55.925 56.048 0.234 0.000 1.118 99 H CB 2.046 32.016 29.762 0.347 0.000 1.861 99 H HN 0.469 nan 8.280 nan 0.000 0.544 100 T N -1.559 113.225 114.554 0.383 0.000 2.778 100 T HA 0.716 5.065 4.350 -0.003 0.000 0.293 100 T C -0.603 174.049 174.700 -0.079 0.000 1.144 100 T CA -0.852 61.384 62.100 0.227 0.000 1.010 100 T CB 1.315 70.295 68.868 0.186 0.000 1.325 100 T HN 0.380 nan 8.240 nan 0.000 0.515 101 I N 1.737 122.107 120.570 -0.334 0.000 2.410 101 I HA 0.379 4.547 4.170 -0.003 0.000 0.286 101 I C -0.914 174.900 176.117 -0.505 0.000 1.009 101 I CA -0.833 60.132 61.300 -0.559 0.000 1.111 101 I CB 1.428 38.846 38.000 -0.971 0.000 1.262 101 I HN 0.780 nan 8.210 nan 0.000 0.443 102 H N 6.572 125.396 119.070 -0.410 0.000 2.504 102 H HA 0.499 5.053 4.556 -0.003 0.000 0.322 102 H C -1.553 173.533 175.328 -0.403 0.000 1.055 102 H CA -0.431 55.404 56.048 -0.354 0.000 1.231 102 H CB 0.772 30.381 29.762 -0.254 0.000 1.417 102 H HN 0.300 nan 8.280 nan 0.000 0.472 103 F N 3.556 123.027 119.950 -0.799 0.000 2.399 103 F HA 0.226 4.752 4.527 -0.003 0.000 0.334 103 F C 0.724 176.198 175.800 -0.543 0.000 1.097 103 F CA -0.406 57.255 58.000 -0.564 0.000 1.076 103 F CB 0.956 39.558 39.000 -0.663 0.000 1.162 103 F HN 0.564 nan 8.300 nan 0.000 0.495 104 H N 2.487 121.470 119.070 -0.145 0.000 2.846 104 H HA 0.517 5.071 4.556 -0.003 0.000 0.278 104 H C 0.357 175.641 175.328 -0.074 0.000 1.117 104 H CA -0.169 55.837 56.048 -0.071 0.000 1.406 104 H CB 0.372 30.166 29.762 0.053 0.000 1.445 104 H HN 0.847 nan 8.280 nan 0.000 0.469 105 G N 1.606 110.317 108.800 -0.149 0.000 2.316 105 G HA2 0.123 4.081 3.960 -0.003 0.000 0.296 105 G HA3 0.123 4.081 3.960 -0.003 0.000 0.296 105 G C -1.474 173.207 174.900 -0.366 0.000 1.399 105 G CA -0.842 44.103 45.100 -0.258 0.000 0.833 105 G HN 0.369 nan 8.290 nan 0.000 0.565 106 V N 2.872 122.602 119.914 -0.307 0.000 2.461 106 V HA 0.673 4.791 4.120 -0.003 0.000 0.275 106 V C 0.338 176.275 176.094 -0.261 0.000 1.047 106 V CA -0.024 62.081 62.300 -0.326 0.000 0.955 106 V CB 0.395 32.114 31.823 -0.174 0.000 0.988 106 V HN 1.022 nan 8.190 nan 0.000 0.471 107 H N 3.390 122.382 119.070 -0.131 0.000 2.967 107 H HA 0.527 5.081 4.556 -0.002 0.000 0.318 107 H C -0.797 174.535 175.328 0.008 0.000 1.375 107 H CA -1.271 54.745 56.048 -0.053 0.000 1.132 107 H CB 1.225 30.896 29.762 -0.152 0.000 1.848 107 H HN 0.428 nan 8.280 nan 0.000 0.524 108 R N -0.143 120.514 120.500 0.261 0.000 2.738 108 R HA 0.294 4.632 4.340 -0.003 0.000 0.268 108 R C 1.222 177.669 176.300 0.246 0.000 1.062 108 R CA 0.438 56.651 56.100 0.188 0.000 1.158 108 R CB 0.558 30.953 30.300 0.157 0.000 1.046 108 R HN 0.744 nan 8.270 nan 0.000 0.493 109 A N 1.184 124.095 122.820 0.151 0.000 1.940 109 A HA -0.186 4.132 4.320 -0.003 0.000 0.219 109 A C 2.019 179.680 177.584 0.129 0.000 1.176 109 A CA 2.115 54.230 52.037 0.130 0.000 0.631 109 A CB -0.920 18.120 19.000 0.066 0.000 0.814 109 A HN 0.908 nan 8.150 nan 0.000 0.446 110 T N -3.339 111.292 114.554 0.129 0.000 3.051 110 T HA 0.031 4.379 4.350 -0.003 0.000 0.269 110 T C 1.197 176.015 174.700 0.195 0.000 1.127 110 T CA 1.118 63.293 62.100 0.125 0.000 1.107 110 T CB -0.190 68.759 68.868 0.136 0.000 0.898 110 T HN 0.249 nan 8.240 nan 0.000 0.517 111 M N 1.199 120.949 119.600 0.249 0.000 2.475 111 M HA 0.318 4.797 4.480 -0.003 0.000 0.283 111 M C 0.830 177.208 176.300 0.130 0.000 1.165 111 M CA 0.105 55.617 55.300 0.354 0.000 0.976 111 M CB 0.056 32.872 32.600 0.359 0.000 1.428 111 M HN 0.207 nan 8.290 nan 0.000 0.495 112 D N 0.419 120.878 120.400 0.099 0.000 2.350 112 D HA 0.160 4.798 4.640 -0.003 0.000 0.213 112 D C 1.360 177.727 176.300 0.112 0.000 1.031 112 D CA 0.936 54.969 54.000 0.055 0.000 0.861 112 D CB 0.368 41.302 40.800 0.225 0.000 0.926 112 D HN 0.501 nan 8.370 nan 0.000 0.520 113 G N 0.515 109.405 108.800 0.150 0.000 2.249 113 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.273 113 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.273 113 G C 0.200 175.106 174.900 0.010 0.000 1.036 113 G CA 0.732 45.913 45.100 0.135 0.000 0.824 113 G HN 0.353 nan 8.290 nan 0.000 0.504 114 T N 1.700 116.214 114.554 -0.066 0.000 2.758 114 T HA 0.513 4.861 4.350 -0.003 0.000 0.285 114 T C -2.199 172.466 174.700 -0.059 0.000 0.981 114 T CA -1.010 60.998 62.100 -0.154 0.000 0.965 114 T CB 2.113 70.821 68.868 -0.267 0.000 0.927 114 T HN 0.029 nan 8.240 nan 0.000 0.448 115 P HA 0.170 nan 4.420 nan 0.000 0.262 115 P C 1.092 178.381 177.300 -0.018 0.000 1.182 115 P CA 1.038 64.133 63.100 -0.008 0.000 0.761 115 P CB 0.293 32.001 31.700 0.014 0.000 0.795 116 G N 2.595 111.380 108.800 -0.024 0.000 2.225 116 G HA2 -0.241 3.718 3.960 -0.003 0.000 0.254 116 G HA3 -0.241 3.718 3.960 -0.003 0.000 0.254 116 G C 0.066 174.951 174.900 -0.024 0.000 0.988 116 G CA -0.281 44.806 45.100 -0.020 0.000 0.625 116 G HN 0.501 nan 8.290 nan 0.000 0.527 117 I N 1.349 121.899 120.570 -0.034 0.000 2.355 117 I HA 0.545 4.714 4.170 -0.003 0.000 0.288 117 I C 1.316 177.408 176.117 -0.042 0.000 0.999 117 I CA 0.089 61.373 61.300 -0.028 0.000 1.163 117 I CB 1.096 39.082 38.000 -0.024 0.000 1.316 117 I HN 0.790 nan 8.210 nan 0.000 0.454 118 G N 4.784 113.566 108.800 -0.030 0.000 2.574 118 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.286 118 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.286 118 G C 0.952 175.793 174.900 -0.099 0.000 1.212 118 G CA 0.401 45.476 45.100 -0.042 0.000 0.979 118 G HN 0.838 nan 8.290 nan 0.000 0.557 119 A N 0.088 122.775 122.820 -0.223 0.000 2.070 119 A HA 0.430 4.749 4.320 -0.003 0.000 0.220 119 A C 3.112 180.557 177.584 -0.233 0.000 1.159 119 A CA 2.345 54.205 52.037 -0.295 0.000 0.656 119 A CB -1.127 17.459 19.000 -0.691 0.000 0.800 119 A HN 2.955 nan 8.150 nan 0.000 0.453 120 G N -0.697 107.977 108.800 -0.210 0.000 2.634 120 G HA2 -0.304 3.655 3.960 -0.003 0.000 0.309 120 G HA3 -0.304 3.655 3.960 -0.003 0.000 0.309 120 G C 0.425 175.289 174.900 -0.061 0.000 1.265 120 G CA 0.392 45.430 45.100 -0.103 0.000 0.998 120 G HN 1.090 nan 8.290 nan 0.000 0.551 121 S N 1.014 116.702 115.700 -0.021 0.000 2.537 121 S HA 0.395 4.863 4.470 -0.003 0.000 0.286 121 S C 0.516 175.135 174.600 0.032 0.000 1.299 121 S CA -0.142 58.068 58.200 0.017 0.000 1.067 121 S CB 0.658 63.855 63.200 -0.006 0.000 0.864 121 S HN 0.557 nan 8.310 nan 0.000 0.494 122 I N 3.190 123.832 120.570 0.120 0.000 2.291 122 I HA 0.302 4.470 4.170 -0.003 0.000 0.290 122 I C 0.838 177.001 176.117 0.077 0.000 1.050 122 I CA -0.873 60.511 61.300 0.139 0.000 1.245 122 I CB -0.266 37.934 38.000 0.334 0.000 1.405 122 I HN 0.645 nan 8.210 nan 0.000 0.478 123 A N 9.323 132.154 122.820 0.018 0.000 2.406 123 A HA 0.454 4.772 4.320 -0.003 0.000 0.243 123 A C -2.194 175.371 177.584 -0.031 0.000 1.082 123 A CA -0.895 51.130 52.037 -0.020 0.000 0.786 123 A CB -0.600 18.386 19.000 -0.023 0.000 1.029 123 A HN 0.481 nan 8.150 nan 0.000 0.495 124 P HA 0.188 nan 4.420 nan 0.000 0.261 124 P C 1.042 178.315 177.300 -0.046 0.000 1.173 124 P CA 2.100 65.166 63.100 -0.057 0.000 0.760 124 P CB 0.455 32.107 31.700 -0.080 0.000 0.783 125 G N 1.231 110.003 108.800 -0.047 0.000 2.253 125 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.251 125 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.251 125 G C 0.309 175.180 174.900 -0.047 0.000 0.998 125 G CA 0.201 45.274 45.100 -0.045 0.000 0.621 125 G HN 0.652 nan 8.290 nan 0.000 0.524 126 Q N 0.968 120.740 119.800 -0.046 0.000 2.212 126 Q HA 0.772 5.111 4.340 -0.003 0.000 0.238 126 Q C 0.032 175.999 176.000 -0.055 0.000 0.955 126 Q CA 0.097 55.883 55.803 -0.028 0.000 0.906 126 Q CB 1.301 30.041 28.738 0.002 0.000 1.215 126 Q HN 0.296 nan 8.270 nan 0.000 0.478 127 S N 1.247 116.945 115.700 -0.003 0.000 2.599 127 S HA 0.804 5.272 4.470 -0.003 0.000 0.294 127 S C -1.674 173.019 174.600 0.156 0.000 1.094 127 S CA -0.492 57.718 58.200 0.017 0.000 0.931 127 S CB 0.936 64.138 63.200 0.004 0.000 1.093 127 S HN 0.520 nan 8.310 nan 0.000 0.488 128 F N 0.841 120.784 119.950 -0.011 0.000 2.650 128 F HA 0.421 4.946 4.527 -0.003 0.000 0.310 128 F C -1.013 174.699 175.800 -0.146 0.000 1.112 128 F CA -0.195 57.742 58.000 -0.104 0.000 0.986 128 F CB 1.487 40.367 39.000 -0.201 0.000 1.285 128 F HN 0.453 nan 8.300 nan 0.000 0.440 129 T N 5.309 119.300 114.554 -0.938 0.000 2.753 129 T HA 0.344 4.692 4.350 -0.003 0.000 0.297 129 T C -1.057 173.077 174.700 -0.943 0.000 0.981 129 T CA -0.083 61.591 62.100 -0.711 0.000 0.956 129 T CB -0.071 68.505 68.868 -0.486 0.000 0.936 129 T HN 0.313 nan 8.240 nan 0.000 0.463 130 Y N 2.441 122.547 120.300 -0.323 0.000 2.359 130 Y HA 0.326 4.874 4.550 -0.002 0.000 0.334 130 Y C 1.108 176.694 175.900 -0.523 0.000 1.058 130 Y CA -0.538 57.445 58.100 -0.195 0.000 1.244 130 Y CB 0.533 38.991 38.460 -0.003 0.000 1.187 130 Y HN 0.554 nan 8.280 nan 0.000 0.510 131 E N 4.859 124.899 120.200 -0.268 0.000 2.210 131 E HA 0.627 4.976 4.350 -0.003 0.000 0.266 131 E C -1.319 175.150 176.600 -0.219 0.000 0.883 131 E CA -0.718 55.447 56.400 -0.391 0.000 0.761 131 E CB 1.815 31.385 29.700 -0.217 0.000 1.156 131 E HN 0.482 nan 8.360 nan 0.000 0.412 132 F N -1.406 118.498 119.950 -0.077 0.000 2.858 132 F HA 0.428 4.953 4.527 -0.002 0.000 0.319 132 F C -1.193 174.598 175.800 -0.014 0.000 1.166 132 F CA -1.421 56.562 58.000 -0.029 0.000 0.899 132 F CB 0.586 39.578 39.000 -0.015 0.000 1.332 132 F HN 0.075 nan 8.300 nan 0.000 0.461 133 D N 0.737 121.332 120.400 0.324 0.000 2.253 133 D HA 0.510 5.149 4.640 -0.003 0.000 0.249 133 D C -0.288 176.205 176.300 0.321 0.000 1.049 133 D CA -0.180 53.955 54.000 0.224 0.000 0.929 133 D CB 1.820 42.699 40.800 0.131 0.000 1.176 133 D HN 0.904 nan 8.370 nan 0.000 0.437 134 A N 1.411 124.385 122.820 0.256 0.000 2.797 134 A HA 0.426 4.744 4.320 -0.003 0.000 0.296 134 A C 0.249 177.912 177.584 0.132 0.000 1.580 134 A CA 0.182 52.378 52.037 0.265 0.000 1.277 134 A CB -0.358 18.756 19.000 0.191 0.000 1.101 134 A HN 0.323 nan 8.150 nan 0.000 0.562 135 T N 3.335 117.952 114.554 0.105 0.000 3.012 135 T HA 0.586 4.935 4.350 -0.003 0.000 0.330 135 T C -3.195 171.464 174.700 -0.069 0.000 1.321 135 T CA -1.078 61.038 62.100 0.027 0.000 1.067 135 T CB 1.690 70.577 68.868 0.031 0.000 1.235 135 T HN 0.337 nan 8.240 nan 0.000 0.479 136 P HA 0.385 nan 4.420 nan 0.000 0.276 136 P C -0.200 177.116 177.300 0.026 0.000 1.261 136 P CA -0.607 62.446 63.100 -0.078 0.000 0.800 136 P CB 0.288 31.879 31.700 -0.183 0.000 1.066 137 F N -0.881 119.081 119.950 0.019 0.000 2.506 137 F HA 0.578 5.103 4.527 -0.003 0.000 0.351 137 F C 0.563 176.355 175.800 -0.014 0.000 1.136 137 F CA 0.240 58.222 58.000 -0.031 0.000 1.298 137 F CB -0.411 38.543 39.000 -0.077 0.000 1.145 137 F HN 0.758 nan 8.300 nan 0.000 0.593 138 G N 1.452 110.283 108.800 0.052 0.000 2.362 138 G HA2 0.327 4.285 3.960 -0.003 0.000 0.288 138 G HA3 0.327 4.285 3.960 -0.003 0.000 0.288 138 G C -1.566 172.936 174.900 -0.664 0.000 1.305 138 G CA -0.667 44.270 45.100 -0.271 0.000 0.910 138 G HN 0.810 nan 8.290 nan 0.000 0.518 139 T N 1.778 115.959 114.554 -0.622 0.000 2.756 139 T HA 0.724 5.072 4.350 -0.003 0.000 0.290 139 T C -0.367 174.023 174.700 -0.515 0.000 0.985 139 T CA -0.342 61.512 62.100 -0.410 0.000 0.955 139 T CB 0.652 69.514 68.868 -0.010 0.000 0.930 139 T HN 0.540 nan 8.240 nan 0.000 0.451 140 H N 1.884 120.936 119.070 -0.030 0.000 3.196 140 H HA 0.847 5.401 4.556 -0.002 0.000 0.303 140 H C -0.146 175.244 175.328 0.103 0.000 1.605 140 H CA -0.940 55.132 56.048 0.041 0.000 1.351 140 H CB 1.290 31.094 29.762 0.070 0.000 1.860 140 H HN 0.586 nan 8.280 nan 0.000 0.697 141 L N -1.558 119.848 121.223 0.306 0.000 2.892 141 L HA 0.634 4.973 4.340 -0.003 0.000 0.269 141 L C -1.819 175.107 176.870 0.094 0.000 1.058 141 L CA -1.261 53.643 54.840 0.106 0.000 0.923 141 L CB 2.206 44.194 42.059 -0.118 0.000 1.518 141 L HN 0.604 nan 8.230 nan 0.000 0.402 142 Y N -1.147 119.042 120.300 -0.186 0.000 2.562 142 Y HA 0.929 5.477 4.550 -0.002 0.000 0.345 142 Y C -0.834 174.966 175.900 -0.166 0.000 1.045 142 Y CA -0.657 57.123 58.100 -0.534 0.000 1.028 142 Y CB 1.276 38.847 38.460 -1.481 0.000 1.297 142 Y HN 1.013 nan 8.280 nan 0.000 0.463 143 H N -0.728 118.346 119.070 0.006 0.000 2.967 143 H HA 0.491 5.046 4.556 -0.003 0.000 0.318 143 H C -1.454 174.029 175.328 0.259 0.000 1.375 143 H CA -1.518 54.638 56.048 0.180 0.000 1.132 143 H CB 0.741 30.600 29.762 0.163 0.000 1.848 143 H HN 1.137 nan 8.280 nan 0.000 0.524 144 C N 1.513 121.092 119.300 0.465 0.000 2.676 144 C HA 0.157 4.616 4.460 -0.003 0.000 0.416 144 C C 0.728 175.959 174.990 0.401 0.000 1.299 144 C CA 0.225 59.469 59.018 0.377 0.000 2.048 144 C CB -0.682 27.282 27.740 0.373 0.000 2.713 144 C HN 0.998 nan 8.230 nan 0.000 0.624 145 H N 2.272 121.449 119.070 0.178 0.000 2.575 145 H HA 0.254 4.808 4.556 -0.003 0.000 0.256 145 H C 0.039 175.372 175.328 0.009 0.000 1.162 145 H CA -0.072 56.038 56.048 0.104 0.000 0.969 145 H CB 0.178 29.930 29.762 -0.016 0.000 1.796 145 H HN 0.780 nan 8.280 nan 0.000 0.607 146 Q N 0.864 120.655 119.800 -0.015 0.000 2.314 146 Q HA 0.203 4.542 4.340 -0.003 0.000 0.258 146 Q C -0.475 175.345 176.000 -0.300 0.000 0.954 146 Q CA -0.036 55.614 55.803 -0.254 0.000 0.890 146 Q CB 0.941 29.310 28.738 -0.616 0.000 1.210 146 Q HN 0.118 nan 8.270 nan 0.000 0.410 147 S N 5.483 121.096 115.700 -0.145 0.000 2.565 147 S HA 0.428 4.896 4.470 -0.003 0.000 0.274 147 S C -2.287 172.340 174.600 0.044 0.000 1.309 147 S CA -1.011 57.172 58.200 -0.028 0.000 1.043 147 S CB 0.599 63.808 63.200 0.015 0.000 0.939 147 S HN 0.623 nan 8.310 nan 0.000 0.504 148 P HA 0.176 nan 4.420 nan 0.000 0.276 148 P C 0.415 177.851 177.300 0.226 0.000 1.243 148 P CA -0.264 62.945 63.100 0.182 0.000 0.768 148 P CB 0.577 32.389 31.700 0.187 0.000 0.856 149 L N 2.758 124.033 121.223 0.087 0.000 2.046 149 L HA -0.226 4.113 4.340 -0.003 0.000 0.208 149 L C 2.580 179.481 176.870 0.051 0.000 1.077 149 L CA 1.988 56.846 54.840 0.029 0.000 0.747 149 L CB -0.887 41.113 42.059 -0.098 0.000 0.896 149 L HN 0.404 nan 8.230 nan 0.000 0.432 150 A N 0.573 123.406 122.820 0.022 0.000 1.851 150 A HA -0.134 4.184 4.320 -0.003 0.000 0.216 150 A C -0.017 177.556 177.584 -0.018 0.000 1.195 150 A CA 1.830 53.822 52.037 -0.076 0.000 0.622 150 A CB -1.885 17.089 19.000 -0.044 0.000 0.831 150 A HN 0.281 nan 8.150 nan 0.000 0.444 151 P HA -0.135 nan 4.420 nan 0.000 0.217 151 P C 1.169 178.472 177.300 0.006 0.000 1.150 151 P CA 1.271 64.358 63.100 -0.022 0.000 0.832 151 P CB -0.292 31.358 31.700 -0.082 0.000 0.787 152 H N -0.974 118.243 119.070 0.244 0.000 2.421 152 H HA -0.017 4.538 4.556 -0.003 0.000 0.298 152 H C 1.965 177.443 175.328 0.249 0.000 1.087 152 H CA 1.151 57.440 56.048 0.402 0.000 1.330 152 H CB -0.296 29.676 29.762 0.350 0.000 1.388 152 H HN 0.198 nan 8.280 nan 0.000 0.526 153 I N 0.110 120.807 120.570 0.212 0.000 2.339 153 I HA -0.086 4.083 4.170 -0.003 0.000 0.245 153 I C 2.787 178.999 176.117 0.159 0.000 1.096 153 I CA 0.748 62.137 61.300 0.148 0.000 1.408 153 I CB -0.209 37.748 38.000 -0.070 0.000 1.092 153 I HN 0.065 nan 8.210 nan 0.000 0.423 154 A N 0.734 123.572 122.820 0.030 0.000 2.015 154 A HA -0.148 4.171 4.320 -0.003 0.000 0.219 154 A C 2.181 179.858 177.584 0.155 0.000 1.163 154 A CA 1.321 53.377 52.037 0.031 0.000 0.646 154 A CB -0.406 18.588 19.000 -0.011 0.000 0.806 154 A HN 0.306 nan 8.150 nan 0.000 0.448 155 K N -1.606 118.833 120.400 0.066 0.000 2.486 155 K HA 0.134 4.452 4.320 -0.003 0.000 0.194 155 K C 1.000 177.692 176.600 0.153 0.000 1.033 155 K CA 0.589 56.890 56.287 0.023 0.000 1.004 155 K CB 0.029 32.107 32.500 -0.703 0.000 0.798 155 K HN 0.618 nan 8.250 nan 0.000 0.495 156 G N 0.663 109.476 108.800 0.022 0.000 2.370 156 G HA2 -0.137 3.822 3.960 -0.003 0.000 0.174 156 G HA3 -0.137 3.822 3.960 -0.003 0.000 0.174 156 G C -0.076 174.359 174.900 -0.777 0.000 1.002 156 G CA -0.680 44.192 45.100 -0.381 0.000 0.730 156 G HN 0.085 nan 8.290 nan 0.000 0.497 157 L N 2.253 123.224 121.223 -0.419 0.000 2.399 157 L HA 0.553 4.892 4.340 -0.003 0.000 0.257 157 L C 0.123 176.960 176.870 -0.056 0.000 1.236 157 L CA -0.720 53.820 54.840 -0.500 0.000 1.144 157 L CB -0.762 41.032 42.059 -0.441 0.000 1.379 157 L HN 0.384 nan 8.230 nan 0.000 0.414 158 Y N -0.587 119.749 120.300 0.060 0.000 2.624 158 Y HA 0.917 5.466 4.550 -0.002 0.000 0.334 158 Y C -0.098 175.579 175.900 -0.372 0.000 1.155 158 Y CA -1.419 56.615 58.100 -0.109 0.000 1.046 158 Y CB 1.376 39.747 38.460 -0.150 0.000 1.316 158 Y HN 0.134 nan 8.280 nan 0.000 0.457 159 G N -0.600 107.727 108.800 -0.788 0.000 2.559 159 G HA2 0.535 4.493 3.960 -0.003 0.000 0.291 159 G HA3 0.535 4.493 3.960 -0.003 0.000 0.291 159 G C -1.135 173.414 174.900 -0.586 0.000 1.424 159 G CA -0.384 44.303 45.100 -0.689 0.000 0.786 159 G HN 1.080 nan 8.290 nan 0.000 0.485 160 G N -1.351 107.374 108.800 -0.125 0.000 2.476 160 G HA2 0.559 4.517 3.960 -0.003 0.000 0.269 160 G HA3 0.559 4.517 3.960 -0.003 0.000 0.269 160 G C -1.287 173.810 174.900 0.328 0.000 1.195 160 G CA -0.292 44.846 45.100 0.064 0.000 0.843 160 G HN 0.984 nan 8.290 nan 0.000 0.545 161 F N 2.317 122.355 119.950 0.148 0.000 2.828 161 F HA 0.524 5.050 4.527 -0.002 0.000 0.355 161 F C -0.942 174.936 175.800 0.130 0.000 1.200 161 F CA -1.997 56.130 58.000 0.212 0.000 1.062 161 F CB 0.936 40.162 39.000 0.376 0.000 1.351 161 F HN 0.280 nan 8.300 nan 0.000 0.504 162 I N 6.699 127.240 120.570 -0.049 0.000 2.339 162 I HA 0.434 4.602 4.170 -0.003 0.000 0.290 162 I C -0.813 175.008 176.117 -0.493 0.000 0.994 162 I CA -1.068 60.063 61.300 -0.282 0.000 1.191 162 I CB 1.714 39.626 38.000 -0.147 0.000 1.343 162 I HN 0.228 nan 8.210 nan 0.000 0.458 163 V N 5.491 125.098 119.914 -0.512 0.000 2.334 163 V HA 0.234 4.352 4.120 -0.003 0.000 0.281 163 V C 0.038 175.953 176.094 -0.299 0.000 1.016 163 V CA -0.690 61.349 62.300 -0.435 0.000 0.832 163 V CB 1.402 33.056 31.823 -0.281 0.000 0.999 163 V HN 0.689 nan 8.190 nan 0.000 0.439 164 E N 8.688 128.612 120.200 -0.460 0.000 2.338 164 E HA 0.331 4.679 4.350 -0.003 0.000 0.272 164 E C -2.392 174.074 176.600 -0.224 0.000 1.029 164 E CA -1.761 54.472 56.400 -0.279 0.000 0.872 164 E CB 1.094 30.655 29.700 -0.231 0.000 1.015 164 E HN 0.396 nan 8.360 nan 0.000 0.417 165 P HA -0.056 nan 4.420 nan 0.000 0.267 165 P C -0.152 176.979 177.300 -0.282 0.000 1.200 165 P CA -0.071 62.690 63.100 -0.565 0.000 0.772 165 P CB 0.907 31.877 31.700 -1.217 0.000 0.855 166 K N 2.701 122.996 120.400 -0.176 0.000 2.044 166 K HA -0.208 4.111 4.320 -0.003 0.000 0.210 166 K C 1.689 178.237 176.600 -0.088 0.000 1.049 166 K CA 1.880 58.114 56.287 -0.088 0.000 0.927 166 K CB -0.528 31.951 32.500 -0.035 0.000 0.713 166 K HN 0.447 nan 8.250 nan 0.000 0.443 167 E N -0.654 119.475 120.200 -0.119 0.000 2.489 167 E HA 0.090 4.438 4.350 -0.003 0.000 0.193 167 E C 0.047 176.585 176.600 -0.103 0.000 1.057 167 E CA 0.419 56.764 56.400 -0.091 0.000 0.866 167 E CB 0.051 29.702 29.700 -0.082 0.000 0.916 167 E HN 0.467 nan 8.360 nan 0.000 0.500 168 G N 0.880 109.594 108.800 -0.144 0.000 2.710 168 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.668 168 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.668 168 G C -0.721 174.082 174.900 -0.161 0.000 1.320 168 G CA -0.584 44.445 45.100 -0.119 0.000 0.860 168 G HN 0.197 nan 8.290 nan 0.000 0.538 169 R N 0.370 120.797 120.500 -0.121 0.000 2.787 169 R HA 0.621 4.959 4.340 -0.003 0.000 0.271 169 R C -2.090 174.160 176.300 -0.083 0.000 0.993 169 R CA -1.514 54.509 56.100 -0.129 0.000 0.993 169 R CB 1.323 31.539 30.300 -0.140 0.000 1.155 169 R HN 0.542 nan 8.270 nan 0.000 0.486 170 P HA 0.036 nan 4.420 nan 0.000 0.264 170 P C -2.412 174.863 177.300 -0.043 0.000 1.183 170 P CA -0.837 62.232 63.100 -0.052 0.000 0.763 170 P CB -0.228 31.444 31.700 -0.047 0.000 0.807 171 P HA 0.178 nan 4.420 nan 0.000 0.271 171 P C -0.621 176.672 177.300 -0.012 0.000 1.216 171 P CA -0.118 62.970 63.100 -0.021 0.000 0.771 171 P CB 0.677 32.368 31.700 -0.015 0.000 0.864 172 A N 2.629 125.442 122.820 -0.011 0.000 2.293 172 A HA 0.273 4.591 4.320 -0.003 0.000 0.302 172 A C 1.018 178.615 177.584 0.023 0.000 1.119 172 A CA -0.495 51.547 52.037 0.009 0.000 0.823 172 A CB 0.247 19.252 19.000 0.009 0.000 1.097 172 A HN 0.511 nan 8.150 nan 0.000 0.491 173 D N -0.067 120.360 120.400 0.045 0.000 2.213 173 D HA 0.024 4.663 4.640 -0.003 0.000 0.205 173 D C -0.608 175.734 176.300 0.070 0.000 0.961 173 D CA 1.379 55.412 54.000 0.055 0.000 0.853 173 D CB 0.320 41.162 40.800 0.069 0.000 0.967 173 D HN 0.592 nan 8.370 nan 0.000 0.496 174 D N 0.198 120.651 120.400 0.087 0.000 2.478 174 D HA 0.146 4.785 4.640 -0.003 0.000 0.240 174 D C -1.354 175.026 176.300 0.133 0.000 1.364 174 D CA -0.294 53.776 54.000 0.116 0.000 0.987 174 D CB 1.721 42.604 40.800 0.138 0.000 1.328 174 D HN -0.195 nan 8.370 nan 0.000 0.584 175 E N 3.467 123.757 120.200 0.149 0.000 2.166 175 E HA 0.642 4.990 4.350 -0.003 0.000 0.275 175 E C -0.715 176.145 176.600 0.432 0.000 0.941 175 E CA -0.664 55.859 56.400 0.205 0.000 0.784 175 E CB 0.902 30.637 29.700 0.059 0.000 1.115 175 E HN 0.496 nan 8.360 nan 0.000 0.399 176 M N 1.303 121.181 119.600 0.463 0.000 2.618 176 M HA 0.611 5.090 4.480 -0.003 0.000 0.281 176 M C -1.554 174.978 176.300 0.386 0.000 1.267 176 M CA -1.138 54.401 55.300 0.399 0.000 0.845 176 M CB 1.903 34.622 32.600 0.198 0.000 1.732 176 M HN 0.137 nan 8.290 nan 0.000 0.461 177 V N 1.868 121.852 119.914 0.116 0.000 2.495 177 V HA 0.602 4.721 4.120 -0.003 0.000 0.298 177 V C -0.608 175.493 176.094 0.012 0.000 1.031 177 V CA -0.479 61.865 62.300 0.074 0.000 0.871 177 V CB 1.839 33.599 31.823 -0.104 0.000 0.988 177 V HN 0.899 nan 8.190 nan 0.000 0.432 178 M N 4.570 124.178 119.600 0.014 0.000 2.093 178 M HA 0.493 4.971 4.480 -0.003 0.000 0.297 178 M C -1.292 174.972 176.300 -0.061 0.000 0.938 178 M CA -0.514 54.769 55.300 -0.028 0.000 0.920 178 M CB 2.102 34.697 32.600 -0.009 0.000 1.517 178 M HN 0.390 nan 8.290 nan 0.000 0.427 179 V N 4.759 124.620 119.914 -0.087 0.000 2.370 179 V HA 0.439 4.558 4.120 -0.003 0.000 0.279 179 V C 0.042 175.997 176.094 -0.230 0.000 1.029 179 V CA -0.344 61.876 62.300 -0.134 0.000 0.870 179 V CB 1.461 33.231 31.823 -0.087 0.000 0.984 179 V HN 0.864 nan 8.190 nan 0.000 0.451 180 M N 6.477 125.906 119.600 -0.285 0.000 2.157 180 M HA 0.454 4.932 4.480 -0.003 0.000 0.354 180 M C -0.079 175.988 176.300 -0.389 0.000 1.170 180 M CA -0.163 54.895 55.300 -0.403 0.000 1.060 180 M CB 1.074 33.480 32.600 -0.324 0.000 1.615 180 M HN 0.864 nan 8.290 nan 0.000 0.460 181 N N 1.795 120.245 118.700 -0.416 0.000 3.102 181 N HA 0.836 5.575 4.740 -0.003 0.000 0.299 181 N C -1.122 174.108 175.510 -0.467 0.000 1.482 181 N CA -0.773 51.981 53.050 -0.493 0.000 0.785 181 N CB 1.335 39.476 38.487 -0.576 0.000 1.680 181 N HN 0.629 nan 8.380 nan 0.000 0.594 182 G N -1.843 106.586 108.800 -0.619 0.000 2.642 182 G HA2 0.621 4.580 3.960 -0.003 0.000 0.293 182 G HA3 0.621 4.580 3.960 -0.003 0.000 0.293 182 G C -2.094 172.294 174.900 -0.854 0.000 1.341 182 G CA -0.579 44.104 45.100 -0.694 0.000 0.916 182 G HN 0.396 nan 8.290 nan 0.000 0.474 183 Y N 0.438 120.511 120.300 -0.378 0.000 2.331 183 Y HA 0.360 4.909 4.550 -0.002 0.000 0.334 183 Y C 0.135 175.977 175.900 -0.097 0.000 0.960 183 Y CA -1.028 56.878 58.100 -0.323 0.000 1.130 183 Y CB 2.310 40.511 38.460 -0.431 0.000 1.164 183 Y HN 0.488 nan 8.280 nan 0.000 0.458 184 N N 1.722 120.548 118.700 0.211 0.000 2.558 184 N HA 0.055 4.793 4.740 -0.003 0.000 0.233 184 N C 0.546 176.211 175.510 0.258 0.000 1.038 184 N CA 0.153 53.286 53.050 0.137 0.000 0.934 184 N CB 1.161 39.673 38.487 0.043 0.000 1.175 184 N HN 0.721 nan 8.380 nan 0.000 0.512 185 T N 0.918 115.611 114.554 0.232 0.000 3.067 185 T HA 0.007 4.356 4.350 -0.003 0.000 0.257 185 T C 0.244 175.001 174.700 0.096 0.000 1.105 185 T CA 0.776 63.026 62.100 0.249 0.000 1.104 185 T CB -0.019 69.043 68.868 0.323 0.000 0.925 185 T HN 0.764 nan 8.240 nan 0.000 0.498 186 D N -1.279 119.144 120.400 0.038 0.000 2.808 186 D HA 0.466 5.105 4.640 -0.003 0.000 0.249 186 D C 1.708 177.985 176.300 -0.038 0.000 1.151 186 D CA 0.095 54.094 54.000 -0.002 0.000 1.089 186 D CB 0.030 40.829 40.800 -0.002 0.000 1.295 186 D HN 0.017 nan 8.370 nan 0.000 0.631 187 G N -0.449 108.327 108.800 -0.041 0.000 2.604 187 G HA2 0.119 4.077 3.960 -0.003 0.000 0.216 187 G HA3 0.119 4.077 3.960 -0.003 0.000 0.216 187 G C 0.960 175.814 174.900 -0.076 0.000 1.265 187 G CA 0.947 46.018 45.100 -0.048 0.000 0.804 187 G HN 0.675 nan 8.290 nan 0.000 0.579 188 G N -0.482 108.266 108.800 -0.087 0.000 2.664 188 G HA2 0.334 4.292 3.960 -0.003 0.000 0.242 188 G HA3 0.334 4.292 3.960 -0.003 0.000 0.242 188 G C -0.634 174.133 174.900 -0.222 0.000 1.225 188 G CA -0.247 44.782 45.100 -0.118 0.000 0.849 188 G HN 0.175 nan 8.290 nan 0.000 0.581 189 D N 1.029 121.267 120.400 -0.270 0.000 2.671 189 D HA 0.208 4.847 4.640 -0.003 0.000 0.228 189 D C 0.042 175.949 176.300 -0.656 0.000 1.102 189 D CA 0.277 53.930 54.000 -0.578 0.000 1.044 189 D CB 0.113 40.729 40.800 -0.306 0.000 1.113 189 D HN 0.485 nan 8.370 nan 0.000 0.480 190 D N -1.208 118.858 120.400 -0.557 0.000 2.602 190 D HA 0.195 4.833 4.640 -0.003 0.000 0.236 190 D C -0.605 175.536 176.300 -0.265 0.000 1.209 190 D CA -0.824 52.993 54.000 -0.304 0.000 0.831 190 D CB 0.396 41.119 40.800 -0.127 0.000 1.478 190 D HN -0.143 nan 8.370 nan 0.000 0.438 191 N N 0.057 118.660 118.700 -0.162 0.000 2.479 191 N HA 0.278 5.017 4.740 -0.003 0.000 0.285 191 N C 0.120 175.465 175.510 -0.275 0.000 1.075 191 N CA -0.338 52.549 53.050 -0.272 0.000 0.967 191 N CB 1.622 39.765 38.487 -0.573 0.000 1.137 191 N HN 0.361 nan 8.380 nan 0.000 0.472 192 E N 0.722 120.752 120.200 -0.283 0.000 2.307 192 E HA 0.228 4.576 4.350 -0.003 0.000 0.195 192 E C -0.785 175.342 176.600 -0.789 0.000 0.975 192 E CA 0.648 56.787 56.400 -0.436 0.000 0.878 192 E CB 0.367 29.849 29.700 -0.363 0.000 0.845 192 E HN 0.420 nan 8.360 nan 0.000 0.488 193 F N -1.464 118.356 119.950 -0.216 0.000 2.629 193 F HA 0.524 5.050 4.527 -0.003 0.000 0.316 193 F C -0.879 174.637 175.800 -0.473 0.000 1.081 193 F CA -1.169 56.744 58.000 -0.144 0.000 0.954 193 F CB 1.386 40.389 39.000 0.006 0.000 1.337 193 F HN -0.289 nan 8.300 nan 0.000 0.474 194 Y N -0.123 120.266 120.300 0.149 0.000 2.553 194 Y HA 0.640 5.189 4.550 -0.002 0.000 0.347 194 Y C -0.233 175.642 175.900 -0.042 0.000 1.019 194 Y CA -0.909 57.173 58.100 -0.031 0.000 1.032 194 Y CB 2.517 40.963 38.460 -0.023 0.000 1.284 194 Y HN 0.604 nan 8.280 nan 0.000 0.466 195 S N -0.072 115.616 115.700 -0.021 0.000 2.625 195 S HA 0.802 5.271 4.470 -0.003 0.000 0.271 195 S C -2.136 172.265 174.600 -0.332 0.000 1.161 195 S CA -0.826 57.318 58.200 -0.092 0.000 0.820 195 S CB 1.489 64.698 63.200 0.016 0.000 1.137 195 S HN 0.398 nan 8.310 nan 0.000 0.470 196 V N 2.964 122.712 119.914 -0.277 0.000 2.370 196 V HA 0.502 4.621 4.120 -0.003 0.000 0.283 196 V C -0.234 175.891 176.094 0.051 0.000 1.023 196 V CA -0.500 61.636 62.300 -0.274 0.000 0.857 196 V CB 0.690 32.282 31.823 -0.386 0.000 0.985 196 V HN 1.032 nan 8.190 nan 0.000 0.443 197 N N 4.268 122.961 118.700 -0.011 0.000 2.741 197 N HA -0.206 4.533 4.740 -0.003 0.000 0.251 197 N C 0.950 176.448 175.510 -0.019 0.000 1.112 197 N CA 1.765 54.837 53.050 0.036 0.000 0.750 197 N CB -1.254 37.330 38.487 0.161 0.000 1.119 197 N HN 1.361 nan 8.380 nan 0.000 0.561 198 G N -1.710 107.073 108.800 -0.028 0.000 2.391 198 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.204 198 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.204 198 G C -0.281 174.614 174.900 -0.007 0.000 1.012 198 G CA 0.071 45.155 45.100 -0.027 0.000 0.651 198 G HN 0.275 nan 8.290 nan 0.000 0.494 199 L N 2.301 123.491 121.223 -0.054 0.000 2.343 199 L HA 0.442 4.781 4.340 -0.003 0.000 0.278 199 L C -2.408 174.471 176.870 0.015 0.000 0.996 199 L CA -2.115 52.690 54.840 -0.058 0.000 0.831 199 L CB 2.219 44.220 42.059 -0.096 0.000 1.232 199 L HN -0.117 nan 8.230 nan 0.000 0.413 200 P HA -0.036 nan 4.420 nan 0.000 0.260 200 P C -0.103 177.243 177.300 0.078 0.000 1.172 200 P CA 0.418 63.474 63.100 -0.074 0.000 0.760 200 P CB 0.039 31.708 31.700 -0.051 0.000 0.773 201 F N -0.658 119.384 119.950 0.153 0.000 2.871 201 F HA -0.297 4.228 4.527 -0.003 0.000 0.326 201 F C 1.777 177.639 175.800 0.104 0.000 0.675 201 F CA 1.405 59.474 58.000 0.116 0.000 1.188 201 F CB -2.685 36.364 39.000 0.081 0.000 1.567 201 F HN 0.503 nan 8.300 nan 0.000 0.325 202 H N -0.233 118.908 119.070 0.118 0.000 2.321 202 H HA -0.190 4.364 4.556 -0.003 0.000 0.295 202 H C 1.805 177.131 175.328 -0.002 0.000 1.102 202 H CA 2.635 58.671 56.048 -0.020 0.000 1.266 202 H CB -0.407 29.156 29.762 -0.332 0.000 1.363 202 H HN 0.287 nan 8.280 nan 0.000 0.492 203 F N -0.561 119.500 119.950 0.186 0.000 2.802 203 F HA -0.031 4.494 4.527 -0.002 0.000 0.300 203 F C 1.971 177.854 175.800 0.138 0.000 1.168 203 F CA 0.114 58.204 58.000 0.150 0.000 1.433 203 F CB -0.096 39.055 39.000 0.251 0.000 1.115 203 F HN 0.255 nan 8.300 nan 0.000 0.582 204 M N -0.535 119.207 119.600 0.237 0.000 2.193 204 M HA -0.109 4.370 4.480 -0.003 0.000 0.265 204 M C 1.411 177.794 176.300 0.137 0.000 1.071 204 M CA 1.395 56.852 55.300 0.261 0.000 1.140 204 M CB -0.747 31.977 32.600 0.207 0.000 1.369 204 M HN 0.052 nan 8.290 nan 0.000 0.423 205 D N -0.832 119.518 120.400 -0.083 0.000 2.271 205 D HA 0.059 4.698 4.640 -0.003 0.000 0.206 205 D C -0.154 175.660 176.300 -0.810 0.000 0.967 205 D CA 0.713 54.446 54.000 -0.446 0.000 0.867 205 D CB 0.292 40.760 40.800 -0.552 0.000 0.960 205 D HN 0.235 nan 8.370 nan 0.000 0.509 206 F N 0.897 120.737 119.950 -0.183 0.000 2.686 206 F HA 0.338 4.863 4.527 -0.003 0.000 0.365 206 F C -2.383 173.455 175.800 0.063 0.000 1.196 206 F CA -2.264 55.644 58.000 -0.153 0.000 1.198 206 F CB 1.504 40.273 39.000 -0.384 0.000 1.454 206 F HN -0.342 nan 8.300 nan 0.000 0.539 207 P HA 0.020 nan 4.420 nan 0.000 0.269 207 P C -0.160 177.324 177.300 0.307 0.000 1.215 207 P CA -0.145 63.156 63.100 0.336 0.000 0.780 207 P CB 0.816 32.662 31.700 0.243 0.000 0.898 208 V N 3.730 123.758 119.914 0.191 0.000 2.446 208 V HA -0.006 4.112 4.120 -0.003 0.000 0.276 208 V C 0.893 177.042 176.094 0.091 0.000 1.030 208 V CA 0.329 62.643 62.300 0.023 0.000 1.033 208 V CB -0.708 30.794 31.823 -0.535 0.000 0.993 208 V HN 0.408 nan 8.190 nan 0.000 0.477 209 K N 4.850 125.329 120.400 0.131 0.000 2.316 209 K HA 0.522 4.840 4.320 -0.003 0.000 0.289 209 K C -0.370 176.294 176.600 0.106 0.000 1.070 209 K CA -0.235 56.121 56.287 0.115 0.000 0.928 209 K CB 1.325 33.892 32.500 0.112 0.000 1.039 209 K HN 0.642 nan 8.250 nan 0.000 0.480 210 V N -0.345 119.608 119.914 0.065 0.000 3.040 210 V HA 0.500 4.619 4.120 -0.003 0.000 0.312 210 V C -0.709 175.390 176.094 0.008 0.000 1.115 210 V CA -1.318 61.003 62.300 0.036 0.000 0.998 210 V CB 1.910 33.714 31.823 -0.032 0.000 1.042 210 V HN 0.558 nan 8.190 nan 0.000 0.433 211 K N 1.550 121.976 120.400 0.043 0.000 2.156 211 K HA 0.390 4.708 4.320 -0.003 0.000 0.271 211 K C -0.276 176.352 176.600 0.047 0.000 0.995 211 K CA -0.515 55.801 56.287 0.048 0.000 0.890 211 K CB 1.788 34.330 32.500 0.070 0.000 1.073 211 K HN 0.882 nan 8.250 nan 0.000 0.454 212 Q N 2.557 122.362 119.800 0.009 0.000 2.304 212 Q HA -0.174 4.164 4.340 -0.003 0.000 0.301 212 Q C -0.356 175.614 176.000 -0.050 0.000 1.063 212 Q CA 0.933 56.676 55.803 -0.100 0.000 0.947 212 Q CB 0.173 28.788 28.738 -0.204 0.000 1.201 212 Q HN 0.728 nan 8.270 nan 0.000 0.389 213 H N -0.313 118.811 119.070 0.089 0.000 4.158 213 H HA -0.215 4.340 4.556 -0.003 0.000 0.150 213 H C -0.307 175.060 175.328 0.066 0.000 0.823 213 H CA 1.510 57.590 56.048 0.054 0.000 1.252 213 H CB -1.350 28.428 29.762 0.026 0.000 0.889 213 H HN 0.846 nan 8.280 nan 0.000 0.437 214 E N 2.375 122.682 120.200 0.179 0.000 2.366 214 E HA 0.391 4.739 4.350 -0.003 0.000 0.266 214 E C 0.270 176.951 176.600 0.136 0.000 1.051 214 E CA -0.583 55.900 56.400 0.140 0.000 0.884 214 E CB 1.399 31.171 29.700 0.120 0.000 1.006 214 E HN 0.309 nan 8.360 nan 0.000 0.417 215 L N 3.742 125.028 121.223 0.104 0.000 2.369 215 L HA 0.170 4.509 4.340 -0.003 0.000 0.279 215 L C -1.100 175.829 176.870 0.098 0.000 1.108 215 L CA -0.546 54.349 54.840 0.090 0.000 0.852 215 L CB 0.583 42.679 42.059 0.062 0.000 1.169 215 L HN 0.457 nan 8.230 nan 0.000 0.452 216 V N 6.320 126.301 119.914 0.112 0.000 2.394 216 V HA 0.442 4.560 4.120 -0.003 0.000 0.282 216 V C 0.088 176.224 176.094 0.070 0.000 1.031 216 V CA -0.588 61.787 62.300 0.125 0.000 0.881 216 V CB 1.507 33.453 31.823 0.204 0.000 0.982 216 V HN 0.732 nan 8.190 nan 0.000 0.451 217 R N 5.298 125.829 120.500 0.052 0.000 2.393 217 R HA 0.675 5.014 4.340 -0.003 0.000 0.315 217 R C -1.421 174.858 176.300 -0.034 0.000 0.952 217 R CA -0.540 55.542 56.100 -0.029 0.000 0.842 217 R CB 1.132 31.388 30.300 -0.074 0.000 1.163 217 R HN 0.723 nan 8.270 nan 0.000 0.450 218 I N 4.482 124.985 120.570 -0.112 0.000 2.389 218 I HA 0.267 4.436 4.170 -0.003 0.000 0.288 218 I C -0.147 175.855 176.117 -0.191 0.000 0.999 218 I CA -0.921 60.331 61.300 -0.081 0.000 1.129 218 I CB 1.686 39.620 38.000 -0.110 0.000 1.288 218 I HN 0.505 nan 8.210 nan 0.000 0.444 219 H N 6.683 125.782 119.070 0.048 0.000 2.761 219 H HA 0.272 4.827 4.556 -0.002 0.000 0.284 219 H C -0.750 174.569 175.328 -0.016 0.000 1.105 219 H CA -0.576 55.491 56.048 0.031 0.000 1.352 219 H CB 1.659 31.491 29.762 0.116 0.000 1.423 219 H HN 0.290 nan 8.280 nan 0.000 0.464 220 L N 5.825 127.058 121.223 0.016 0.000 2.280 220 L HA 0.406 4.745 4.340 -0.003 0.000 0.287 220 L C -0.830 176.046 176.870 0.009 0.000 1.023 220 L CA -0.354 54.464 54.840 -0.037 0.000 0.819 220 L CB 0.522 42.477 42.059 -0.173 0.000 1.212 220 L HN 0.427 nan 8.230 nan 0.000 0.420 221 I N 4.507 125.066 120.570 -0.018 0.000 2.436 221 I HA 0.369 4.538 4.170 -0.003 0.000 0.289 221 I C -0.551 175.511 176.117 -0.091 0.000 1.010 221 I CA -0.648 60.626 61.300 -0.043 0.000 1.098 221 I CB 1.798 39.762 38.000 -0.060 0.000 1.266 221 I HN 0.557 nan 8.210 nan 0.000 0.434 222 N N 5.293 123.945 118.700 -0.079 0.000 2.426 222 N HA 0.322 5.061 4.740 -0.003 0.000 0.257 222 N C 0.277 175.658 175.510 -0.215 0.000 1.002 222 N CA -0.479 52.502 53.050 -0.115 0.000 0.942 222 N CB 1.514 39.986 38.487 -0.025 0.000 1.112 222 N HN 0.477 nan 8.380 nan 0.000 0.499 223 V N 1.902 121.601 119.914 -0.357 0.000 3.528 223 V HA 0.367 4.486 4.120 -0.003 0.000 0.294 223 V C 0.613 176.415 176.094 -0.487 0.000 1.404 223 V CA -0.515 61.478 62.300 -0.512 0.000 1.065 223 V CB -0.539 30.723 31.823 -0.935 0.000 0.904 223 V HN 0.459 nan 8.190 nan 0.000 0.435 224 L N 2.651 123.663 121.223 -0.353 0.000 2.667 224 L HA 0.276 4.614 4.340 -0.003 0.000 0.278 224 L C 0.353 177.068 176.870 -0.257 0.000 1.217 224 L CA 0.937 55.605 54.840 -0.287 0.000 0.935 224 L CB 0.001 41.958 42.059 -0.170 0.000 1.193 224 L HN 0.567 nan 8.230 nan 0.000 0.493 225 E N 4.174 124.186 120.200 -0.313 0.000 2.280 225 E HA 0.328 4.676 4.350 -0.003 0.000 0.264 225 E C -0.003 176.432 176.600 -0.276 0.000 1.064 225 E CA 0.084 56.222 56.400 -0.437 0.000 0.900 225 E CB 0.454 29.720 29.700 -0.724 0.000 1.123 225 E HN 0.504 nan 8.360 nan 0.000 0.418 226 Y N -0.891 119.379 120.300 -0.050 0.000 2.736 226 Y HA -0.348 4.201 4.550 -0.003 0.000 0.480 226 Y C 0.240 176.155 175.900 0.025 0.000 1.192 226 Y CA 1.499 59.589 58.100 -0.016 0.000 2.762 226 Y CB -1.604 36.840 38.460 -0.027 0.000 1.005 226 Y HN 0.517 nan 8.280 nan 0.000 0.560 227 D N 4.056 124.572 120.400 0.194 0.000 2.390 227 D HA 0.127 4.766 4.640 -0.003 0.000 0.249 227 D C -1.333 175.056 176.300 0.147 0.000 1.144 227 D CA -0.229 53.897 54.000 0.209 0.000 0.880 227 D CB 1.054 42.024 40.800 0.283 0.000 1.182 227 D HN 0.240 nan 8.370 nan 0.000 0.451 228 P HA 0.057 nan 4.420 nan 0.000 0.225 228 P C 0.459 177.821 177.300 0.102 0.000 1.156 228 P CA 0.585 63.743 63.100 0.096 0.000 0.787 228 P CB 1.219 32.969 31.700 0.084 0.000 0.802 229 I N -1.256 119.411 120.570 0.161 0.000 2.827 229 I HA 0.384 4.553 4.170 -0.003 0.000 0.298 229 I C -1.253 175.034 176.117 0.282 0.000 1.235 229 I CA -0.940 60.456 61.300 0.161 0.000 1.021 229 I CB 2.513 40.576 38.000 0.105 0.000 1.259 229 I HN -0.272 nan 8.210 nan 0.000 0.427 230 N N 2.514 121.366 118.700 0.254 0.000 2.453 230 N HA 0.721 5.459 4.740 -0.003 0.000 0.290 230 N C -1.521 174.157 175.510 0.280 0.000 1.250 230 N CA -0.318 52.957 53.050 0.374 0.000 0.815 230 N CB 2.257 40.944 38.487 0.334 0.000 1.381 230 N HN 0.681 nan 8.380 nan 0.000 0.510 231 S N -0.586 115.312 115.700 0.330 0.000 2.638 231 S HA 0.717 5.186 4.470 -0.003 0.000 0.274 231 S C -1.532 173.271 174.600 0.338 0.000 1.157 231 S CA -0.811 57.533 58.200 0.241 0.000 0.826 231 S CB 1.685 64.942 63.200 0.096 0.000 1.139 231 S HN 0.409 nan 8.310 nan 0.000 0.474 232 F N 1.208 121.229 119.950 0.117 0.000 2.573 232 F HA 0.683 5.209 4.527 -0.003 0.000 0.316 232 F C -1.097 174.771 175.800 0.112 0.000 1.148 232 F CA -0.183 57.898 58.000 0.134 0.000 0.940 232 F CB 1.783 40.917 39.000 0.223 0.000 1.214 232 F HN 1.056 nan 8.300 nan 0.000 0.448 233 H N 6.092 124.851 119.070 -0.519 0.000 2.806 233 H HA 0.634 5.189 4.556 -0.003 0.000 0.367 233 H C -1.910 173.155 175.328 -0.438 0.000 1.136 233 H CA -0.810 55.049 56.048 -0.315 0.000 1.178 233 H CB 1.998 31.600 29.762 -0.267 0.000 1.718 233 H HN 0.792 nan 8.280 nan 0.000 0.540 234 I N 4.883 125.012 120.570 -0.734 0.000 2.436 234 I HA 0.289 4.458 4.170 -0.003 0.000 0.289 234 I C -0.529 175.292 176.117 -0.494 0.000 1.010 234 I CA -0.588 60.468 61.300 -0.407 0.000 1.098 234 I CB 0.789 38.767 38.000 -0.036 0.000 1.266 234 I HN 0.739 nan 8.210 nan 0.000 0.434 235 H N 5.663 124.581 119.070 -0.252 0.000 2.848 235 H HA 0.111 4.666 4.556 -0.002 0.000 0.341 235 H C 1.131 176.563 175.328 0.173 0.000 1.060 235 H CA 0.842 56.915 56.048 0.041 0.000 1.444 235 H CB 0.922 30.859 29.762 0.293 0.000 1.446 235 H HN 1.022 nan 8.280 nan 0.000 0.583 236 G N 3.196 112.140 108.800 0.241 0.000 2.175 236 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.265 236 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.265 236 G C -0.116 174.831 174.900 0.078 0.000 0.979 236 G CA 0.713 45.965 45.100 0.253 0.000 0.663 236 G HN 0.713 nan 8.290 nan 0.000 0.533 237 N N -1.517 117.160 118.700 -0.038 0.000 2.284 237 N HA 0.769 5.508 4.740 -0.003 0.000 0.289 237 N C -1.143 174.251 175.510 -0.193 0.000 1.179 237 N CA -0.639 52.327 53.050 -0.140 0.000 0.774 237 N CB 1.527 39.756 38.487 -0.430 0.000 1.548 237 N HN 0.071 nan 8.380 nan 0.000 0.473 238 F N 1.148 120.882 119.950 -0.360 0.000 2.551 238 F HA 0.603 5.130 4.527 -0.001 0.000 0.316 238 F C -0.860 174.628 175.800 -0.519 0.000 1.089 238 F CA -0.913 56.712 58.000 -0.625 0.000 0.915 238 F CB 1.341 39.773 39.000 -0.947 0.000 1.186 238 F HN 0.361 nan 8.300 nan 0.000 0.456 239 F N -0.900 118.839 119.950 -0.352 0.000 2.577 239 F HA 0.643 5.170 4.527 -0.001 0.000 0.318 239 F C -1.029 174.727 175.800 -0.073 0.000 1.065 239 F CA -1.380 56.534 58.000 -0.144 0.000 0.929 239 F CB 0.649 39.602 39.000 -0.079 0.000 1.237 239 F HN 0.348 nan 8.300 nan 0.000 0.468 240 H N 0.805 120.135 119.070 0.433 0.000 2.646 240 H HA 0.294 4.848 4.556 -0.003 0.000 0.325 240 H C -1.480 174.079 175.328 0.385 0.000 1.075 240 H CA 0.114 56.364 56.048 0.338 0.000 1.421 240 H CB 0.844 30.734 29.762 0.213 0.000 1.461 240 H HN 0.678 nan 8.280 nan 0.000 0.525 241 Y N 3.380 123.797 120.300 0.194 0.000 2.352 241 Y HA 0.282 4.830 4.550 -0.003 0.000 0.339 241 Y C -1.496 174.376 175.900 -0.047 0.000 0.992 241 Y CA -1.315 56.901 58.100 0.193 0.000 1.100 241 Y CB 0.615 39.225 38.460 0.250 0.000 1.192 241 Y HN 0.601 nan 8.280 nan 0.000 0.458 242 Y N 7.143 127.118 120.300 -0.542 0.000 2.555 242 Y HA 0.389 4.938 4.550 -0.002 0.000 0.326 242 Y C -2.351 173.118 175.900 -0.719 0.000 0.984 242 Y CA -2.846 54.996 58.100 -0.431 0.000 1.298 242 Y CB 0.890 39.227 38.460 -0.204 0.000 1.094 242 Y HN 0.546 nan 8.280 nan 0.000 0.500 243 P HA -0.024 nan 4.420 nan 0.000 0.261 243 P C 0.540 177.769 177.300 -0.119 0.000 1.183 243 P CA 1.117 64.045 63.100 -0.286 0.000 0.761 243 P CB 0.567 32.267 31.700 0.001 0.000 0.785 244 T N 1.497 116.006 114.554 -0.075 0.000 8.089 244 T HA -0.259 4.090 4.350 -0.003 0.000 0.315 244 T C 1.155 175.800 174.700 -0.092 0.000 2.025 244 T CA 1.436 63.515 62.100 -0.035 0.000 3.021 244 T CB -2.246 66.640 68.868 0.029 0.000 2.356 244 T HN 0.905 nan 8.240 nan 0.000 1.220 245 G N 0.359 109.109 108.800 -0.084 0.000 2.233 245 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.270 245 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.270 245 G C 0.772 175.685 174.900 0.022 0.000 1.011 245 G CA 1.384 46.460 45.100 -0.040 0.000 0.762 245 G HN 1.504 nan 8.290 nan 0.000 0.511 246 T N -3.019 111.511 114.554 -0.041 0.000 3.081 246 T HA 0.596 4.945 4.350 -0.003 0.000 0.250 246 T C 0.942 175.568 174.700 -0.123 0.000 1.100 246 T CA 0.616 62.579 62.100 -0.228 0.000 1.038 246 T CB 0.323 69.061 68.868 -0.216 0.000 0.962 246 T HN 0.407 nan 8.240 nan 0.000 0.516 247 M N 0.584 120.264 119.600 0.134 0.000 2.530 247 M HA 0.486 4.965 4.480 -0.003 0.000 0.307 247 M C 0.136 176.622 176.300 0.311 0.000 1.161 247 M CA -0.741 54.687 55.300 0.214 0.000 0.903 247 M CB 2.860 35.538 32.600 0.131 0.000 1.711 247 M HN -0.091 nan 8.290 nan 0.000 0.451 248 L N -0.312 121.067 121.223 0.260 0.000 2.446 248 L HA 0.102 4.441 4.340 -0.003 0.000 0.219 248 L C 1.132 178.167 176.870 0.275 0.000 1.116 248 L CA 0.553 55.502 54.840 0.182 0.000 0.844 248 L CB -0.206 41.899 42.059 0.078 0.000 0.970 248 L HN 0.669 nan 8.230 nan 0.000 0.457 249 T N 1.538 116.234 114.554 0.237 0.000 2.829 249 T HA 0.390 4.739 4.350 -0.003 0.000 0.282 249 T C -2.459 172.240 174.700 -0.002 0.000 0.990 249 T CA -2.031 60.153 62.100 0.140 0.000 1.028 249 T CB 1.411 70.309 68.868 0.050 0.000 0.951 249 T HN -0.134 nan 8.240 nan 0.000 0.460 250 P HA 0.207 nan 4.420 nan 0.000 0.274 250 P C 0.453 177.622 177.300 -0.218 0.000 1.231 250 P CA -0.388 62.292 63.100 -0.699 0.000 0.790 250 P CB 1.154 32.431 31.700 -0.705 0.000 0.951 251 S N 0.459 116.072 115.700 -0.145 0.000 2.439 251 S HA 0.093 4.562 4.470 -0.003 0.000 0.224 251 S C 0.432 175.068 174.600 0.060 0.000 1.029 251 S CA 0.232 58.432 58.200 -0.000 0.000 0.946 251 S CB -0.128 63.102 63.200 0.050 0.000 0.797 251 S HN 0.568 nan 8.310 nan 0.000 0.504 252 E N -0.788 119.472 120.200 0.101 0.000 2.383 252 E HA 0.432 4.780 4.350 -0.003 0.000 0.275 252 E C -2.303 174.384 176.600 0.145 0.000 0.918 252 E CA -0.766 55.707 56.400 0.121 0.000 0.764 252 E CB 2.016 31.791 29.700 0.124 0.000 1.252 252 E HN 0.325 nan 8.360 nan 0.000 0.449 253 Y N 1.387 121.634 120.300 -0.089 0.000 2.332 253 Y HA 0.499 5.047 4.550 -0.003 0.000 0.326 253 Y C -0.818 174.993 175.900 -0.149 0.000 0.978 253 Y CA -0.028 57.929 58.100 -0.239 0.000 1.205 253 Y CB 1.615 39.881 38.460 -0.323 0.000 1.131 253 Y HN 0.515 nan 8.280 nan 0.000 0.462 254 T N 3.006 117.156 114.554 -0.672 0.000 2.739 254 T HA 0.241 4.589 4.350 -0.003 0.000 0.303 254 T C -0.683 173.161 174.700 -1.426 0.000 1.389 254 T CA -0.143 61.549 62.100 -0.680 0.000 1.001 254 T CB 1.069 69.659 68.868 -0.463 0.000 1.436 254 T HN 0.619 nan 8.240 nan 0.000 0.500 255 D N -0.359 119.284 120.400 -1.261 0.000 2.433 255 D HA 0.259 4.898 4.640 -0.003 0.000 0.211 255 D C 0.059 176.272 176.300 -0.145 0.000 1.114 255 D CA 0.042 53.447 54.000 -0.991 0.000 0.837 255 D CB 0.475 40.619 40.800 -1.093 0.000 0.984 255 D HN 0.393 nan 8.370 nan 0.000 0.505 256 T N 0.540 114.997 114.554 -0.161 0.000 2.991 256 T HA 0.560 4.908 4.350 -0.003 0.000 0.303 256 T C -1.217 173.514 174.700 0.051 0.000 1.015 256 T CA -0.524 61.620 62.100 0.074 0.000 1.007 256 T CB 1.871 70.660 68.868 -0.132 0.000 1.034 256 T HN 0.028 nan 8.240 nan 0.000 0.446 257 I N 2.666 123.336 120.570 0.166 0.000 2.865 257 I HA 0.710 4.878 4.170 -0.003 0.000 0.302 257 I C -0.597 175.526 176.117 0.010 0.000 1.140 257 I CA -0.249 61.040 61.300 -0.019 0.000 1.021 257 I CB 2.303 40.152 38.000 -0.252 0.000 1.233 257 I HN 0.738 nan 8.210 nan 0.000 0.427 258 S N 5.022 120.701 115.700 -0.035 0.000 2.568 258 S HA 0.842 5.311 4.470 -0.003 0.000 0.302 258 S C -1.075 173.548 174.600 0.039 0.000 1.082 258 S CA -0.665 57.552 58.200 0.029 0.000 1.009 258 S CB 1.866 65.077 63.200 0.019 0.000 1.069 258 S HN 0.610 nan 8.310 nan 0.000 0.500 259 Q N 1.031 120.882 119.800 0.085 0.000 2.284 259 Q HA 0.513 4.852 4.340 -0.003 0.000 0.269 259 Q C -0.505 175.545 176.000 0.084 0.000 1.026 259 Q CA -0.992 54.864 55.803 0.089 0.000 0.831 259 Q CB 2.389 31.186 28.738 0.098 0.000 1.322 259 Q HN 0.827 nan 8.270 nan 0.000 0.419 260 V N -0.518 119.438 119.914 0.069 0.000 3.336 260 V HA 0.293 4.412 4.120 -0.003 0.000 0.304 260 V C 0.230 176.339 176.094 0.024 0.000 1.073 260 V CA -0.824 61.508 62.300 0.054 0.000 1.074 260 V CB 0.968 32.821 31.823 0.051 0.000 1.161 260 V HN 0.863 nan 8.190 nan 0.000 0.460 261 Q N 0.362 120.157 119.800 -0.007 0.000 2.286 261 Q HA 0.355 4.694 4.340 -0.003 0.000 0.290 261 Q C 1.174 177.154 176.000 -0.033 0.000 1.049 261 Q CA 1.160 56.925 55.803 -0.063 0.000 0.923 261 Q CB 0.257 28.927 28.738 -0.113 0.000 1.183 261 Q HN 1.662 nan 8.270 nan 0.000 0.383 262 G N 2.773 111.531 108.800 -0.071 0.000 2.217 262 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.246 262 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.246 262 G C -0.002 174.892 174.900 -0.010 0.000 0.990 262 G CA 0.163 45.233 45.100 -0.050 0.000 0.627 262 G HN 0.617 nan 8.290 nan 0.000 0.522 263 Q N 0.592 120.406 119.800 0.024 0.000 2.306 263 Q HA 0.646 4.985 4.340 -0.003 0.000 0.241 263 Q C 0.612 176.645 176.000 0.056 0.000 0.948 263 Q CA -0.199 55.644 55.803 0.065 0.000 0.886 263 Q CB 0.977 29.772 28.738 0.096 0.000 1.227 263 Q HN 0.652 nan 8.270 nan 0.000 0.457 264 R N -0.402 120.154 120.500 0.093 0.000 2.741 264 R HA 0.795 5.134 4.340 -0.003 0.000 0.276 264 R C -1.273 175.096 176.300 0.114 0.000 1.028 264 R CA -0.556 55.597 56.100 0.089 0.000 0.865 264 R CB 0.637 30.953 30.300 0.028 0.000 1.268 264 R HN 0.774 nan 8.270 nan 0.000 0.475 265 G N 0.233 109.089 108.800 0.094 0.000 2.495 265 G HA2 0.495 4.454 3.960 -0.003 0.000 0.294 265 G HA3 0.495 4.454 3.960 -0.003 0.000 0.294 265 G C -1.593 173.266 174.900 -0.068 0.000 1.397 265 G CA -0.932 44.123 45.100 -0.075 0.000 0.790 265 G HN 0.417 nan 8.290 nan 0.000 0.486 266 I N 0.894 121.355 120.570 -0.182 0.000 2.377 266 I HA 0.446 4.614 4.170 -0.003 0.000 0.293 266 I C -0.268 175.866 176.117 0.028 0.000 0.987 266 I CA -0.729 60.475 61.300 -0.158 0.000 1.185 266 I CB 1.686 39.524 38.000 -0.270 0.000 1.341 266 I HN 0.195 nan 8.210 nan 0.000 0.455 267 L N 5.498 126.700 121.223 -0.036 0.000 2.329 267 L HA 0.635 4.974 4.340 -0.003 0.000 0.279 267 L C -0.570 176.335 176.870 0.058 0.000 1.014 267 L CA -0.723 54.136 54.840 0.031 0.000 0.814 267 L CB 1.419 43.200 42.059 -0.463 0.000 1.257 267 L HN 0.563 nan 8.230 nan 0.000 0.424 268 E N 4.466 124.820 120.200 0.257 0.000 2.234 268 E HA 0.752 5.101 4.350 -0.003 0.000 0.266 268 E C -1.222 175.523 176.600 0.240 0.000 0.877 268 E CA -0.635 55.895 56.400 0.216 0.000 0.758 268 E CB 3.102 32.969 29.700 0.278 0.000 1.170 268 E HN 0.562 nan 8.360 nan 0.000 0.415 269 L N -0.651 120.634 121.223 0.102 0.000 2.671 269 L HA 0.684 5.022 4.340 -0.003 0.000 0.259 269 L C -1.415 175.429 176.870 -0.044 0.000 1.021 269 L CA -1.152 53.696 54.840 0.013 0.000 0.871 269 L CB 2.105 44.061 42.059 -0.171 0.000 1.472 269 L HN 0.335 nan 8.230 nan 0.000 0.410 270 R N 1.325 121.780 120.500 -0.074 0.000 2.476 270 R HA 0.536 4.875 4.340 -0.003 0.000 0.305 270 R C -1.703 174.518 176.300 -0.131 0.000 0.965 270 R CA -0.481 55.613 56.100 -0.009 0.000 0.867 270 R CB 2.011 32.359 30.300 0.080 0.000 1.176 270 R HN 0.469 nan 8.270 nan 0.000 0.447 271 F N 4.630 124.513 119.950 -0.112 0.000 2.471 271 F HA 0.185 4.711 4.527 -0.002 0.000 0.365 271 F C -0.994 174.651 175.800 -0.259 0.000 1.095 271 F CA -1.648 56.226 58.000 -0.209 0.000 1.174 271 F CB 0.970 39.836 39.000 -0.224 0.000 1.105 271 F HN 0.371 nan 8.300 nan 0.000 0.535 272 P HA -0.042 nan 4.420 nan 0.000 0.240 272 P C -0.783 176.150 177.300 -0.612 0.000 1.190 272 P CA 0.914 63.782 63.100 -0.386 0.000 0.781 272 P CB 0.298 31.764 31.700 -0.391 0.000 0.931 273 Y N 0.454 120.764 120.300 0.016 0.000 2.477 273 Y HA 0.471 5.019 4.550 -0.003 0.000 0.347 273 Y C -2.247 173.807 175.900 0.256 0.000 0.981 273 Y CA -3.006 55.183 58.100 0.148 0.000 1.033 273 Y CB 1.348 39.983 38.460 0.291 0.000 1.245 273 Y HN -0.207 nan 8.280 nan 0.000 0.455 274 P HA 0.547 nan 4.420 nan 0.000 0.276 274 P C 0.074 177.562 177.300 0.313 0.000 1.252 274 P CA 0.189 63.458 63.100 0.282 0.000 0.802 274 P CB 1.645 33.440 31.700 0.158 0.000 1.035 275 G N 0.267 109.178 108.800 0.185 0.000 2.343 275 G HA2 -0.034 3.925 3.960 -0.003 0.000 0.562 275 G HA3 -0.034 3.925 3.960 -0.003 0.000 0.562 275 G C -1.549 173.297 174.900 -0.090 0.000 1.269 275 G CA -0.864 44.218 45.100 -0.030 0.000 1.011 275 G HN 0.520 nan 8.290 nan 0.000 0.498 276 K N -0.158 120.064 120.400 -0.297 0.000 2.211 276 K HA 0.598 4.917 4.320 -0.003 0.000 0.275 276 K C -1.259 175.180 176.600 -0.268 0.000 1.024 276 K CA -0.114 56.062 56.287 -0.185 0.000 0.887 276 K CB 1.033 33.302 32.500 -0.385 0.000 1.084 276 K HN 0.270 nan 8.250 nan 0.000 0.463 277 F N 2.629 122.812 119.950 0.389 0.000 2.499 277 F HA 0.334 4.859 4.527 -0.003 0.000 0.333 277 F C 0.379 176.480 175.800 0.502 0.000 1.138 277 F CA -0.929 57.331 58.000 0.434 0.000 0.945 277 F CB 1.517 40.775 39.000 0.431 0.000 1.181 277 F HN 0.343 nan 8.300 nan 0.000 0.435 278 M N 5.349 125.134 119.600 0.308 0.000 2.245 278 M HA 0.332 4.810 4.480 -0.003 0.000 0.344 278 M C -1.061 175.292 176.300 0.088 0.000 1.170 278 M CA 0.193 55.390 55.300 -0.172 0.000 1.135 278 M CB 0.484 32.599 32.600 -0.809 0.000 1.574 278 M HN 0.638 nan 8.290 nan 0.000 0.452 279 F N 2.768 122.647 119.950 -0.117 0.000 2.576 279 F HA 0.830 5.355 4.527 -0.003 0.000 0.313 279 F C -1.136 174.470 175.800 -0.323 0.000 1.078 279 F CA -0.783 57.067 58.000 -0.249 0.000 0.921 279 F CB 1.122 40.083 39.000 -0.066 0.000 1.232 279 F HN 0.830 nan 8.300 nan 0.000 0.459 280 H N 0.564 119.128 119.070 -0.844 0.000 2.921 280 H HA 0.629 5.183 4.556 -0.003 0.000 0.287 280 H C -1.568 172.840 175.328 -1.534 0.000 1.434 280 H CA -1.081 54.144 56.048 -1.372 0.000 1.178 280 H CB 0.345 29.661 29.762 -0.744 0.000 1.836 280 H HN 1.011 nan 8.280 nan 0.000 0.495 281 A N 0.705 122.417 122.820 -1.847 0.000 2.511 281 A HA 0.050 4.368 4.320 -0.003 0.000 0.242 281 A C 0.511 177.881 177.584 -0.357 0.000 1.069 281 A CA 0.069 51.533 52.037 -0.954 0.000 0.763 281 A CB -0.252 18.340 19.000 -0.679 0.000 1.001 281 A HN 0.864 nan 8.150 nan 0.000 0.498 282 H N 1.133 120.031 119.070 -0.286 0.000 2.547 282 H HA 0.106 4.661 4.556 -0.002 0.000 0.274 282 H C 0.007 175.193 175.328 -0.236 0.000 1.024 282 H CA 0.539 56.469 56.048 -0.196 0.000 1.155 282 H CB 0.061 29.688 29.762 -0.226 0.000 1.344 282 H HN 0.559 nan 8.280 nan 0.000 0.598 283 K N 0.766 121.013 120.400 -0.255 0.000 2.263 283 K HA 0.095 4.413 4.320 -0.003 0.000 0.282 283 K C 0.997 177.308 176.600 -0.482 0.000 1.089 283 K CA -0.124 55.861 56.287 -0.503 0.000 0.907 283 K CB 0.578 32.426 32.500 -1.086 0.000 1.148 283 K HN -0.091 nan 8.250 nan 0.000 0.470 284 T N 2.966 117.324 114.554 -0.327 0.000 2.699 284 T HA -0.260 4.088 4.350 -0.003 0.000 0.268 284 T C 1.225 175.801 174.700 -0.206 0.000 1.036 284 T CA 2.080 64.031 62.100 -0.247 0.000 1.147 284 T CB -0.215 68.544 68.868 -0.182 0.000 0.862 284 T HN 0.830 nan 8.240 nan 0.000 0.446 285 E N 0.703 120.767 120.200 -0.227 0.000 2.153 285 E HA -0.147 4.202 4.350 -0.003 0.000 0.194 285 E C 1.686 178.295 176.600 0.014 0.000 0.988 285 E CA 1.110 57.462 56.400 -0.080 0.000 0.811 285 E CB -0.508 29.177 29.700 -0.025 0.000 0.746 285 E HN 0.417 nan 8.360 nan 0.000 0.466 286 F N 1.767 121.477 119.950 -0.400 0.000 2.146 286 F HA 0.120 4.646 4.527 -0.002 0.000 0.298 286 F C 2.684 178.333 175.800 -0.252 0.000 1.096 286 F CA 0.454 58.031 58.000 -0.706 0.000 1.275 286 F CB -1.337 37.239 39.000 -0.706 0.000 1.008 286 F HN 0.172 nan 8.300 nan 0.000 0.480 287 A N 0.252 123.048 122.820 -0.040 0.000 1.877 287 A HA -0.189 4.130 4.320 -0.003 0.000 0.216 287 A C 2.082 179.682 177.584 0.026 0.000 1.186 287 A CA 1.644 53.630 52.037 -0.085 0.000 0.620 287 A CB -0.842 18.002 19.000 -0.261 0.000 0.822 287 A HN 0.426 nan 8.150 nan 0.000 0.443 288 E N -0.604 119.631 120.200 0.057 0.000 2.409 288 E HA -0.010 4.338 4.350 -0.003 0.000 0.198 288 E C 0.751 177.569 176.600 0.363 0.000 1.024 288 E CA 0.475 56.988 56.400 0.189 0.000 0.861 288 E CB -0.109 29.641 29.700 0.085 0.000 0.788 288 E HN 0.593 nan 8.360 nan 0.000 0.521 289 L N -0.717 120.665 121.223 0.264 0.000 2.910 289 L HA 0.281 4.619 4.340 -0.003 0.000 0.252 289 L C 1.152 178.077 176.870 0.093 0.000 1.195 289 L CA 0.090 55.119 54.840 0.314 0.000 1.003 289 L CB 0.846 43.109 42.059 0.339 0.000 1.328 289 L HN 0.217 nan 8.230 nan 0.000 0.540 290 G N -1.209 107.278 108.800 -0.523 0.000 2.813 290 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.194 290 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.194 290 G C -0.104 174.553 174.900 -0.405 0.000 1.010 290 G CA -0.600 43.846 45.100 -1.090 0.000 0.771 290 G HN 0.328 nan 8.290 nan 0.000 0.485 291 W N 2.826 123.973 121.300 -0.255 0.000 1.664 291 W HA 0.786 5.445 4.660 -0.002 0.000 0.428 291 W C -0.263 176.157 176.519 -0.164 0.000 0.726 291 W CA -0.946 56.326 57.345 -0.122 0.000 1.774 291 W CB -0.021 29.438 29.460 -0.002 0.000 1.801 291 W HN 0.041 nan 8.180 nan 0.000 0.243 292 M N 4.202 123.939 119.600 0.229 0.000 2.365 292 M HA 0.472 4.951 4.480 -0.003 0.000 0.288 292 M C -0.731 175.455 176.300 -0.189 0.000 1.152 292 M CA -0.229 55.018 55.300 -0.089 0.000 0.948 292 M CB 1.919 34.483 32.600 -0.060 0.000 1.729 292 M HN 0.308 nan 8.290 nan 0.000 0.487 293 G N 2.241 110.676 108.800 -0.608 0.000 2.663 293 G HA2 0.779 4.737 3.960 -0.003 0.000 0.299 293 G HA3 0.779 4.737 3.960 -0.003 0.000 0.299 293 G C -2.386 172.218 174.900 -0.492 0.000 1.372 293 G CA -0.482 44.315 45.100 -0.505 0.000 0.781 293 G HN 0.510 nan 8.290 nan 0.000 0.491 294 F N -0.782 119.321 119.950 0.255 0.000 2.563 294 F HA 0.691 5.216 4.527 -0.003 0.000 0.316 294 F C -0.556 175.457 175.800 0.356 0.000 1.076 294 F CA -0.673 57.537 58.000 0.349 0.000 0.921 294 F CB 2.339 41.446 39.000 0.178 0.000 1.209 294 F HN 0.257 nan 8.300 nan 0.000 0.462 295 F N 1.134 121.412 119.950 0.547 0.000 2.408 295 F HA 0.389 4.915 4.527 -0.002 0.000 0.344 295 F C 0.112 176.022 175.800 0.183 0.000 1.112 295 F CA -0.586 57.540 58.000 0.210 0.000 1.096 295 F CB 1.350 40.328 39.000 -0.036 0.000 1.129 295 F HN 0.323 nan 8.300 nan 0.000 0.486 296 E N 2.953 123.296 120.200 0.239 0.000 2.073 296 E HA 0.417 4.765 4.350 -0.003 0.000 0.269 296 E C -1.517 175.129 176.600 0.078 0.000 0.917 296 E CA -0.429 56.054 56.400 0.138 0.000 0.757 296 E CB 0.902 30.657 29.700 0.092 0.000 1.111 296 E HN 0.333 nan 8.360 nan 0.000 0.410 297 V N 4.863 124.826 119.914 0.081 0.000 2.364 297 V HA 0.338 4.457 4.120 -0.003 0.000 0.272 297 V C 0.505 176.636 176.094 0.061 0.000 1.036 297 V CA -0.426 61.884 62.300 0.017 0.000 0.880 297 V CB 0.710 32.555 31.823 0.037 0.000 0.991 297 V HN 0.787 nan 8.190 nan 0.000 0.460 298 S N 0.000 115.724 115.700 0.041 0.000 2.498 298 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 298 S CA 0.000 58.229 58.200 0.049 0.000 1.107 298 S CB 0.000 63.228 63.200 0.047 0.000 0.593 298 S HN 0.000 nan 8.310 nan 0.000 0.517