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 1dqs_1_A DATA FIRST_RESID 4 DATA SEQUENCE PTKISILGRE SIIADFGLWR NYVAKDLISD CSSTTYVLVT DTNIGSIYTP DATA SEQUENCE SFEEAFRKRA AEITPSPRLL IYNRPPGEVS KSRQTKADIE DWMLSQNPPC DATA SEQUENCE GRDTVVIALG GGVIGDLTGF VASTYMRGVR YVQVPTTLLA MVDSSIGGKT DATA SEQUENCE AIDTPLGKNL IGAIWQPTKI YIDLEFLETL PVREFINGMA EVIKTAAISS DATA SEQUENCE EEEFTALEEN AETILKAVRR XXXXXXXRFE GTEEILKARI LASARHKAYV DATA SEQUENCE VSADEREGGL RNLLNWGHSI GHAIEAILTP QILHGECVAI GMVKEAELAR DATA SEQUENCE HLGILKGVAV SRIVKCLAAY GLPTSLKDAR IRKLTAGKHC SVDQLMFNMA DATA SEQUENCE LDKKNDGPKK KIVLLSAIGT PYETRASVVA NEDIRVVL 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.282 177.300 -0.030 0.000 1.155 4 P CA 0.000 63.065 63.100 -0.059 0.000 0.800 4 P CB 0.000 31.581 31.700 -0.199 0.000 0.726 5 T N 1.354 115.896 114.554 -0.019 0.000 2.930 5 T HA 0.454 4.804 4.350 -0.001 0.000 0.306 5 T C -0.062 174.630 174.700 -0.014 0.000 1.045 5 T CA -0.034 62.062 62.100 -0.007 0.000 1.134 5 T CB 0.324 69.193 68.868 0.002 0.000 0.961 5 T HN 0.278 nan 8.240 nan 0.000 0.545 6 K N 2.530 122.927 120.400 -0.006 0.000 2.371 6 K HA 0.697 5.016 4.320 -0.001 0.000 0.251 6 K C -0.586 176.009 176.600 -0.008 0.000 0.934 6 K CA -0.715 55.566 56.287 -0.009 0.000 0.798 6 K CB 1.972 34.471 32.500 -0.001 0.000 1.204 6 K HN 0.569 nan 8.250 nan 0.000 0.427 7 I N 0.707 121.267 120.570 -0.017 0.000 2.533 7 I HA 0.367 4.537 4.170 -0.001 0.000 0.290 7 I C 0.084 176.188 176.117 -0.022 0.000 1.056 7 I CA -0.694 60.598 61.300 -0.013 0.000 1.057 7 I CB 2.294 40.287 38.000 -0.011 0.000 1.240 7 I HN 0.579 nan 8.210 nan 0.000 0.423 8 S N 6.565 122.257 115.700 -0.015 0.000 2.586 8 S HA 0.735 5.205 4.470 -0.001 0.000 0.274 8 S C -0.673 173.911 174.600 -0.027 0.000 1.281 8 S CA -0.372 57.815 58.200 -0.022 0.000 1.035 8 S CB 0.866 64.059 63.200 -0.012 0.000 0.962 8 S HN 0.558 nan 8.310 nan 0.000 0.512 9 I N 4.341 124.886 120.570 -0.042 0.000 2.644 9 I HA 0.330 4.499 4.170 -0.001 0.000 0.291 9 I C -0.538 175.544 176.117 -0.058 0.000 1.180 9 I CA -0.929 60.341 61.300 -0.050 0.000 1.040 9 I CB 1.108 39.074 38.000 -0.058 0.000 1.255 9 I HN 0.877 nan 8.210 nan 0.000 0.422 10 L N 7.757 128.945 121.223 -0.058 0.000 3.781 10 L HA -0.264 4.075 4.340 -0.001 0.000 0.426 10 L C 1.079 177.918 176.870 -0.051 0.000 1.197 10 L CA 0.993 55.798 54.840 -0.059 0.000 0.907 10 L CB -1.820 40.199 42.059 -0.067 0.000 1.812 10 L HN 1.162 nan 8.230 nan 0.000 0.956 11 G N -0.605 108.171 108.800 -0.041 0.000 2.148 11 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.254 11 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.254 11 G C 0.241 175.120 174.900 -0.035 0.000 0.981 11 G CA 0.558 45.639 45.100 -0.033 0.000 0.670 11 G HN 0.528 nan 8.290 nan 0.000 0.528 12 R N -0.047 120.426 120.500 -0.045 0.000 2.599 12 R HA 0.500 4.839 4.340 -0.001 0.000 0.295 12 R C -0.149 176.122 176.300 -0.047 0.000 0.963 12 R CA -0.479 55.591 56.100 -0.050 0.000 0.883 12 R CB 1.076 31.334 30.300 -0.071 0.000 1.171 12 R HN 0.081 nan 8.270 nan 0.000 0.450 13 E N 1.390 121.568 120.200 -0.037 0.000 2.392 13 E HA -0.007 4.342 4.350 -0.001 0.000 0.307 13 E C 0.785 177.356 176.600 -0.048 0.000 1.505 13 E CA 0.279 56.661 56.400 -0.030 0.000 1.716 13 E CB 0.391 30.086 29.700 -0.009 0.000 1.450 13 E HN 0.702 nan 8.360 nan 0.000 0.484 14 S N -0.549 115.103 115.700 -0.079 0.000 2.503 14 S HA 0.148 4.617 4.470 -0.001 0.000 0.217 14 S C 0.789 175.294 174.600 -0.158 0.000 0.999 14 S CA -0.194 57.931 58.200 -0.126 0.000 0.914 14 S CB -0.279 62.831 63.200 -0.150 0.000 0.782 14 S HN 0.499 nan 8.310 nan 0.000 0.520 15 I N 2.343 122.845 120.570 -0.113 0.000 2.325 15 I HA 0.421 4.591 4.170 -0.001 0.000 0.291 15 I C -0.715 175.355 176.117 -0.078 0.000 1.019 15 I CA -0.544 60.692 61.300 -0.107 0.000 1.302 15 I CB 1.121 39.078 38.000 -0.071 0.000 1.401 15 I HN 0.166 nan 8.210 nan 0.000 0.485 16 I N 6.070 126.591 120.570 -0.082 0.000 2.466 16 I HA 0.649 4.819 4.170 -0.001 0.000 0.289 16 I C -0.230 175.877 176.117 -0.017 0.000 1.026 16 I CA -0.471 60.800 61.300 -0.048 0.000 1.078 16 I CB 1.966 39.947 38.000 -0.033 0.000 1.249 16 I HN 0.594 nan 8.210 nan 0.000 0.429 17 A N 4.258 127.064 122.820 -0.024 0.000 2.374 17 A HA 0.848 5.168 4.320 -0.001 0.000 0.305 17 A C -1.376 176.207 177.584 -0.002 0.000 1.053 17 A CA -0.324 51.716 52.037 0.004 0.000 0.726 17 A CB 1.511 20.520 19.000 0.014 0.000 1.229 17 A HN 0.664 nan 8.150 nan 0.000 0.431 18 D N 0.651 121.065 120.400 0.023 0.000 2.721 18 D HA 0.255 4.894 4.640 -0.001 0.000 0.221 18 D C -1.389 174.975 176.300 0.106 0.000 1.208 18 D CA -0.292 53.741 54.000 0.055 0.000 0.755 18 D CB 0.677 41.478 40.800 0.001 0.000 1.732 18 D HN 0.346 nan 8.370 nan 0.000 0.490 19 F N 2.879 122.834 119.950 0.008 0.000 2.578 19 F HA 0.388 4.915 4.527 -0.001 0.000 0.376 19 F C 1.717 177.524 175.800 0.012 0.000 1.085 19 F CA 2.121 60.128 58.000 0.012 0.000 1.260 19 F CB 0.566 39.580 39.000 0.023 0.000 1.095 19 F HN 0.603 nan 8.300 nan 0.000 0.573 20 G N 4.900 113.589 108.800 -0.187 0.000 2.176 20 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.253 20 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.253 20 G C 1.041 175.953 174.900 0.021 0.000 0.979 20 G CA 0.295 45.369 45.100 -0.044 0.000 0.641 20 G HN 0.714 nan 8.290 nan 0.000 0.530 21 L N -0.875 120.362 121.223 0.023 0.000 2.043 21 L HA -0.117 4.223 4.340 -0.001 0.000 0.212 21 L C 2.630 179.596 176.870 0.160 0.000 1.075 21 L CA 2.302 57.196 54.840 0.090 0.000 0.752 21 L CB -0.372 41.737 42.059 0.083 0.000 0.891 21 L HN 0.599 nan 8.230 nan 0.000 0.432 22 W N 1.253 122.504 121.300 -0.082 0.000 2.363 22 W HA -0.195 4.465 4.660 -0.001 0.000 0.296 22 W C 2.514 179.069 176.519 0.061 0.000 1.212 22 W CA 1.252 58.587 57.345 -0.016 0.000 1.260 22 W CB -0.020 29.368 29.460 -0.120 0.000 1.131 22 W HN 0.126 nan 8.180 nan 0.000 0.530 23 R N -0.457 120.082 120.500 0.065 0.000 2.093 23 R HA -0.075 4.265 4.340 -0.001 0.000 0.224 23 R C 1.718 178.000 176.300 -0.030 0.000 1.101 23 R CA 1.276 57.366 56.100 -0.016 0.000 0.979 23 R CB -0.263 30.059 30.300 0.036 0.000 0.877 23 R HN 0.147 nan 8.270 nan 0.000 0.441 24 N N -1.289 117.429 118.700 0.030 0.000 2.463 24 N HA -0.046 4.693 4.740 -0.001 0.000 0.183 24 N C 0.881 176.435 175.510 0.073 0.000 1.064 24 N CA 0.737 53.814 53.050 0.045 0.000 0.879 24 N CB 0.333 38.876 38.487 0.093 0.000 1.148 24 N HN 0.167 nan 8.380 nan 0.000 0.451 25 Y N 0.921 121.192 120.300 -0.050 0.000 2.607 25 Y HA 0.202 4.751 4.550 -0.001 0.000 0.276 25 Y C 2.058 177.893 175.900 -0.108 0.000 1.117 25 Y CA 0.239 58.310 58.100 -0.048 0.000 1.273 25 Y CB -0.007 38.457 38.460 0.006 0.000 1.282 25 Y HN -0.308 nan 8.280 nan 0.000 0.514 26 V N 0.894 120.824 119.914 0.027 0.000 2.252 26 V HA -0.384 3.735 4.120 -0.001 0.000 0.249 26 V C 2.606 178.658 176.094 -0.070 0.000 1.056 26 V CA 2.180 64.369 62.300 -0.185 0.000 1.022 26 V CB -1.550 30.155 31.823 -0.197 0.000 0.641 26 V HN 0.518 nan 8.190 nan 0.000 0.445 27 A N 0.146 122.919 122.820 -0.078 0.000 1.865 27 A HA -0.281 4.038 4.320 -0.001 0.000 0.217 27 A C 2.503 179.949 177.584 -0.231 0.000 1.191 27 A CA 2.734 54.647 52.037 -0.207 0.000 0.623 27 A CB -0.677 18.033 19.000 -0.484 0.000 0.826 27 A HN 0.422 nan 8.150 nan 0.000 0.444 28 K N -0.267 119.986 120.400 -0.245 0.000 2.097 28 K HA -0.189 4.130 4.320 -0.001 0.000 0.206 28 K C 1.764 178.240 176.600 -0.207 0.000 1.049 28 K CA 2.027 58.169 56.287 -0.241 0.000 0.933 28 K CB -0.893 31.459 32.500 -0.246 0.000 0.717 28 K HN 0.643 nan 8.250 nan 0.000 0.442 29 D N -0.241 120.018 120.400 -0.235 0.000 2.178 29 D HA 0.019 4.658 4.640 -0.001 0.000 0.202 29 D C 1.926 178.261 176.300 0.057 0.000 0.974 29 D CA 1.179 55.097 54.000 -0.138 0.000 0.841 29 D CB -0.056 40.676 40.800 -0.113 0.000 0.953 29 D HN 0.393 nan 8.370 nan 0.000 0.478 30 L N 0.105 121.375 121.223 0.078 0.000 2.056 30 L HA -0.099 4.241 4.340 -0.001 0.000 0.207 30 L C 2.326 179.284 176.870 0.146 0.000 1.078 30 L CA 0.490 55.442 54.840 0.187 0.000 0.749 30 L CB -0.272 41.904 42.059 0.195 0.000 0.901 30 L HN 0.170 nan 8.230 nan 0.000 0.433 31 I N -0.189 120.364 120.570 -0.028 0.000 2.286 31 I HA -0.249 3.921 4.170 -0.001 0.000 0.248 31 I C 2.773 178.905 176.117 0.025 0.000 1.115 31 I CA 1.874 63.159 61.300 -0.025 0.000 1.392 31 I CB -0.703 37.178 38.000 -0.197 0.000 1.065 31 I HN 0.387 nan 8.210 nan 0.000 0.418 32 S N -0.136 115.562 115.700 -0.003 0.000 2.421 32 S HA -0.062 4.407 4.470 -0.001 0.000 0.224 32 S C 1.414 176.039 174.600 0.042 0.000 1.035 32 S CA 0.763 58.966 58.200 0.004 0.000 0.953 32 S CB 0.041 63.219 63.200 -0.037 0.000 0.810 32 S HN 0.280 nan 8.310 nan 0.000 0.497 33 D N -0.035 120.407 120.400 0.070 0.000 2.392 33 D HA 0.283 4.923 4.640 -0.001 0.000 0.206 33 D C -0.118 176.248 176.300 0.111 0.000 1.046 33 D CA 0.227 54.277 54.000 0.083 0.000 0.865 33 D CB 0.497 41.353 40.800 0.093 0.000 0.969 33 D HN 0.388 nan 8.370 nan 0.000 0.509 34 C N 1.146 120.547 119.300 0.167 0.000 3.163 34 C HA 0.395 4.854 4.460 -0.001 0.000 0.228 34 C C 0.538 175.674 174.990 0.243 0.000 1.593 34 C CA -1.269 57.870 59.018 0.201 0.000 1.489 34 C CB -1.135 26.772 27.740 0.278 0.000 2.294 34 C HN 0.075 nan 8.230 nan 0.000 0.508 35 S N 1.785 117.585 115.700 0.166 0.000 2.525 35 S HA 0.398 4.868 4.470 -0.001 0.000 0.285 35 S C 0.098 174.751 174.600 0.089 0.000 1.283 35 S CA 0.707 59.004 58.200 0.161 0.000 1.072 35 S CB 0.306 63.562 63.200 0.092 0.000 0.867 35 S HN 0.783 nan 8.310 nan 0.000 0.492 36 S N 2.156 117.904 115.700 0.080 0.000 2.615 36 S HA 0.506 4.975 4.470 -0.001 0.000 0.269 36 S C 0.775 175.374 174.600 -0.001 0.000 1.161 36 S CA 0.021 58.167 58.200 -0.090 0.000 0.817 36 S CB 1.025 63.967 63.200 -0.431 0.000 1.131 36 S HN 0.917 nan 8.310 nan 0.000 0.467 37 T N -0.701 113.841 114.554 -0.020 0.000 3.067 37 T HA 0.295 4.645 4.350 -0.001 0.000 0.257 37 T C 0.374 175.115 174.700 0.069 0.000 1.105 37 T CA 0.455 62.589 62.100 0.058 0.000 1.104 37 T CB -0.183 68.708 68.868 0.039 0.000 0.925 37 T HN 0.505 nan 8.240 nan 0.000 0.498 38 T N 1.588 116.081 114.554 -0.101 0.000 3.011 38 T HA 0.530 4.879 4.350 -0.001 0.000 0.303 38 T C -1.938 172.621 174.700 -0.236 0.000 0.997 38 T CA -0.554 61.511 62.100 -0.059 0.000 1.007 38 T CB 1.100 69.938 68.868 -0.051 0.000 1.017 38 T HN 0.205 nan 8.240 nan 0.000 0.443 39 Y N 1.313 121.674 120.300 0.100 0.000 2.364 39 Y HA 0.630 5.179 4.550 -0.001 0.000 0.340 39 Y C -0.169 175.774 175.900 0.072 0.000 0.975 39 Y CA -1.080 57.085 58.100 0.108 0.000 1.089 39 Y CB 1.678 40.222 38.460 0.139 0.000 1.192 39 Y HN 0.322 nan 8.280 nan 0.000 0.454 40 V N 5.470 125.517 119.914 0.223 0.000 2.378 40 V HA 0.350 4.469 4.120 -0.001 0.000 0.288 40 V C -0.658 175.571 176.094 0.225 0.000 1.016 40 V CA -0.839 61.597 62.300 0.227 0.000 0.840 40 V CB 1.708 33.641 31.823 0.183 0.000 0.994 40 V HN 0.653 nan 8.190 nan 0.000 0.431 41 L N 6.579 127.936 121.223 0.223 0.000 2.272 41 L HA 0.692 5.032 4.340 -0.001 0.000 0.289 41 L C -0.818 176.125 176.870 0.122 0.000 1.032 41 L CA -0.286 54.654 54.840 0.166 0.000 0.810 41 L CB 1.471 43.632 42.059 0.170 0.000 1.205 41 L HN 0.437 nan 8.230 nan 0.000 0.422 42 V N 4.653 124.613 119.914 0.076 0.000 2.398 42 V HA 0.639 4.758 4.120 -0.001 0.000 0.286 42 V C 0.136 176.237 176.094 0.011 0.000 1.026 42 V CA -0.203 62.122 62.300 0.042 0.000 0.868 42 V CB 1.550 33.370 31.823 -0.004 0.000 0.982 42 V HN 0.903 nan 8.190 nan 0.000 0.443 43 T N 2.462 117.024 114.554 0.014 0.000 2.681 43 T HA 0.511 4.861 4.350 -0.001 0.000 0.296 43 T C -1.912 172.781 174.700 -0.013 0.000 1.157 43 T CA -0.477 61.609 62.100 -0.024 0.000 1.025 43 T CB 1.940 70.789 68.868 -0.032 0.000 1.441 43 T HN 0.895 nan 8.240 nan 0.000 0.504 44 D N -0.952 119.432 120.400 -0.026 0.000 2.340 44 D HA 0.370 5.010 4.640 -0.001 0.000 0.243 44 D C 1.297 177.586 176.300 -0.018 0.000 0.988 44 D CA -0.022 53.966 54.000 -0.020 0.000 0.959 44 D CB 0.913 41.701 40.800 -0.019 0.000 1.226 44 D HN 0.557 nan 8.370 nan 0.000 0.509 45 T N -1.915 112.624 114.554 -0.025 0.000 3.072 45 T HA -0.089 4.260 4.350 -0.001 0.000 0.266 45 T C 1.027 175.724 174.700 -0.006 0.000 1.127 45 T CA 0.512 62.598 62.100 -0.024 0.000 1.107 45 T CB -0.391 68.455 68.868 -0.036 0.000 0.910 45 T HN 0.282 nan 8.240 nan 0.000 0.513 46 N N 2.026 120.727 118.700 0.002 0.000 2.171 46 N HA 0.063 4.802 4.740 -0.001 0.000 0.184 46 N C 1.902 177.431 175.510 0.032 0.000 1.021 46 N CA 1.609 54.668 53.050 0.014 0.000 0.854 46 N CB -0.215 38.284 38.487 0.019 0.000 0.994 46 N HN 0.764 nan 8.380 nan 0.000 0.426 47 I N -3.497 117.101 120.570 0.047 0.000 3.854 47 I HA 0.378 4.548 4.170 -0.001 0.000 0.312 47 I C 1.962 178.155 176.117 0.128 0.000 1.273 47 I CA 0.168 61.538 61.300 0.116 0.000 1.298 47 I CB -0.277 37.811 38.000 0.147 0.000 1.071 47 I HN -0.168 nan 8.210 nan 0.000 0.428 48 G N 2.213 111.055 108.800 0.071 0.000 2.459 48 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.217 48 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.217 48 G C 1.787 176.742 174.900 0.092 0.000 1.183 48 G CA 1.415 46.565 45.100 0.084 0.000 0.776 48 G HN 0.564 nan 8.290 nan 0.000 0.552 49 S N 0.274 116.000 115.700 0.044 0.000 2.469 49 S HA 0.035 4.505 4.470 -0.001 0.000 0.238 49 S C 2.257 176.859 174.600 0.003 0.000 0.998 49 S CA 1.028 59.245 58.200 0.029 0.000 0.957 49 S CB -0.282 62.923 63.200 0.007 0.000 0.764 49 S HN 0.401 nan 8.310 nan 0.000 0.514 50 I N -1.055 119.485 120.570 -0.050 0.000 2.400 50 I HA 0.024 4.194 4.170 -0.001 0.000 0.248 50 I C 1.737 177.702 176.117 -0.254 0.000 1.109 50 I CA 1.042 62.197 61.300 -0.241 0.000 1.425 50 I CB -0.164 37.560 38.000 -0.461 0.000 1.094 50 I HN 0.243 nan 8.210 nan 0.000 0.425 51 Y N 0.011 120.420 120.300 0.183 0.000 2.442 51 Y HA 0.012 4.561 4.550 -0.001 0.000 0.250 51 Y C 2.699 178.892 175.900 0.487 0.000 1.113 51 Y CA 0.681 58.976 58.100 0.325 0.000 1.273 51 Y CB -0.376 38.211 38.460 0.213 0.000 1.138 51 Y HN 0.150 nan 8.280 nan 0.000 0.522 52 T N -2.929 111.899 114.554 0.457 0.000 2.978 52 T HA 0.026 4.376 4.350 -0.001 0.000 0.262 52 T C -0.656 174.252 174.700 0.346 0.000 1.063 52 T CA 0.399 62.770 62.100 0.451 0.000 1.140 52 T CB -1.165 67.884 68.868 0.302 0.000 0.886 52 T HN 0.021 nan 8.240 nan 0.000 0.470 53 P HA -0.171 nan 4.420 nan 0.000 0.214 53 P C 2.204 179.594 177.300 0.150 0.000 1.163 53 P CA 2.095 65.288 63.100 0.156 0.000 0.889 53 P CB -0.323 31.442 31.700 0.109 0.000 0.790 54 S N -1.398 114.416 115.700 0.190 0.000 2.368 54 S HA -0.215 4.255 4.470 -0.001 0.000 0.225 54 S C 1.958 176.578 174.600 0.034 0.000 1.030 54 S CA 1.093 59.363 58.200 0.116 0.000 0.999 54 S CB -1.855 61.434 63.200 0.148 0.000 0.844 54 S HN 0.046 nan 8.310 nan 0.000 0.459 55 F N 2.763 122.660 119.950 -0.088 0.000 2.234 55 F HA 0.066 4.592 4.527 -0.001 0.000 0.299 55 F C 2.292 178.032 175.800 -0.101 0.000 1.087 55 F CA 1.395 59.217 58.000 -0.297 0.000 1.340 55 F CB -0.364 38.375 39.000 -0.435 0.000 1.031 55 F HN 0.230 nan 8.300 nan 0.000 0.500 56 E N -0.320 119.901 120.200 0.035 0.000 2.118 56 E HA -0.232 4.117 4.350 -0.001 0.000 0.195 56 E C 2.064 178.629 176.600 -0.059 0.000 0.992 56 E CA 1.208 57.602 56.400 -0.010 0.000 0.804 56 E CB -0.210 29.532 29.700 0.069 0.000 0.741 56 E HN 0.362 nan 8.360 nan 0.000 0.458 57 E N 0.505 120.663 120.200 -0.070 0.000 2.076 57 E HA -0.070 4.280 4.350 -0.001 0.000 0.190 57 E C 2.052 178.563 176.600 -0.147 0.000 0.979 57 E CA 0.889 57.244 56.400 -0.075 0.000 0.807 57 E CB -0.132 29.540 29.700 -0.046 0.000 0.761 57 E HN 0.199 nan 8.360 nan 0.000 0.454 58 A N 0.444 123.119 122.820 -0.242 0.000 1.940 58 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 58 A C 2.150 179.500 177.584 -0.389 0.000 1.176 58 A CA 1.375 53.217 52.037 -0.325 0.000 0.631 58 A CB -0.868 17.872 19.000 -0.434 0.000 0.814 58 A HN 0.337 nan 8.150 nan 0.000 0.446 59 F N 0.353 119.921 119.950 -0.636 0.000 2.084 59 F HA -0.139 4.387 4.527 -0.001 0.000 0.296 59 F C 2.458 178.067 175.800 -0.318 0.000 1.111 59 F CA 1.902 59.559 58.000 -0.571 0.000 1.224 59 F CB -0.236 38.392 39.000 -0.620 0.000 0.991 59 F HN 0.100 nan 8.300 nan 0.000 0.471 60 R N 0.423 120.883 120.500 -0.067 0.000 2.096 60 R HA -0.222 4.117 4.340 -0.001 0.000 0.240 60 R C 2.531 178.722 176.300 -0.181 0.000 1.139 60 R CA 2.344 58.393 56.100 -0.085 0.000 0.952 60 R CB -0.829 29.459 30.300 -0.020 0.000 0.854 60 R HN 0.343 nan 8.270 nan 0.000 0.436 61 K N 0.885 121.176 120.400 -0.182 0.000 2.026 61 K HA -0.133 4.186 4.320 -0.001 0.000 0.208 61 K C 2.376 178.842 176.600 -0.223 0.000 1.048 61 K CA 1.881 58.065 56.287 -0.172 0.000 0.929 61 K CB -1.350 31.060 32.500 -0.149 0.000 0.713 61 K HN 0.462 nan 8.250 nan 0.000 0.439 62 R N 0.238 120.548 120.500 -0.317 0.000 2.148 62 R HA 0.409 4.748 4.340 -0.001 0.000 0.227 62 R C 2.451 178.527 176.300 -0.374 0.000 1.103 62 R CA 1.692 57.585 56.100 -0.345 0.000 0.983 62 R CB -1.008 29.041 30.300 -0.418 0.000 0.874 62 R HN 0.840 nan 8.270 nan 0.000 0.451 63 A N -0.233 122.309 122.820 -0.464 0.000 2.345 63 A HA 0.625 4.944 4.320 -0.001 0.000 0.225 63 A C 2.376 179.830 177.584 -0.216 0.000 1.243 63 A CA 0.667 52.462 52.037 -0.403 0.000 0.875 63 A CB -0.198 18.448 19.000 -0.590 0.000 0.929 63 A HN 0.720 nan 8.150 nan 0.000 0.502 64 A N -0.302 122.410 122.820 -0.179 0.000 2.019 64 A HA 0.144 4.464 4.320 -0.001 0.000 0.219 64 A C 1.761 179.295 177.584 -0.083 0.000 1.164 64 A CA 1.985 53.955 52.037 -0.112 0.000 0.644 64 A CB -0.309 18.630 19.000 -0.101 0.000 0.805 64 A HN 0.792 nan 8.150 nan 0.000 0.449 65 E N -0.657 119.490 120.200 -0.089 0.000 2.548 65 E HA 0.489 4.839 4.350 -0.001 0.000 0.206 65 E C 0.103 176.671 176.600 -0.054 0.000 1.005 65 E CA -0.377 55.986 56.400 -0.062 0.000 0.951 65 E CB -0.060 29.606 29.700 -0.058 0.000 1.035 65 E HN 0.431 nan 8.360 nan 0.000 0.470 66 I N 1.729 122.261 120.570 -0.063 0.000 2.396 66 I HA 0.649 4.818 4.170 -0.001 0.000 0.292 66 I C 0.667 176.771 176.117 -0.021 0.000 0.999 66 I CA -0.396 60.879 61.300 -0.041 0.000 1.310 66 I CB 0.716 38.687 38.000 -0.048 0.000 1.404 66 I HN 0.264 nan 8.210 nan 0.000 0.496 67 T N 6.610 121.159 114.554 -0.007 0.000 2.921 67 T HA 0.701 5.051 4.350 -0.001 0.000 0.297 67 T C -1.712 172.994 174.700 0.011 0.000 1.013 67 T CA -1.199 60.902 62.100 0.002 0.000 0.990 67 T CB 1.052 69.919 68.868 -0.002 0.000 1.023 67 T HN 0.414 nan 8.240 nan 0.000 0.447 68 P HA 0.442 nan 4.420 nan 0.000 0.272 68 P C -0.418 176.902 177.300 0.032 0.000 1.240 68 P CA -0.427 62.686 63.100 0.023 0.000 0.791 68 P CB 0.513 32.230 31.700 0.027 0.000 0.978 69 S N 2.386 118.108 115.700 0.036 0.000 2.516 69 S HA 0.210 4.679 4.470 -0.001 0.000 0.282 69 S C -1.618 173.042 174.600 0.101 0.000 1.286 69 S CA -0.607 57.623 58.200 0.050 0.000 1.066 69 S CB -0.398 62.831 63.200 0.048 0.000 0.884 69 S HN 0.467 nan 8.310 nan 0.000 0.491 70 P HA 0.268 nan 4.420 nan 0.000 0.274 70 P C -0.657 176.860 177.300 0.363 0.000 1.246 70 P CA -0.664 62.600 63.100 0.274 0.000 0.795 70 P CB 0.585 32.525 31.700 0.401 0.000 1.006 71 R N 0.337 121.055 120.500 0.362 0.000 2.740 71 R HA 0.757 5.096 4.340 -0.001 0.000 0.282 71 R C -1.279 175.113 176.300 0.153 0.000 0.969 71 R CA -1.203 55.045 56.100 0.247 0.000 0.918 71 R CB 0.986 31.360 30.300 0.124 0.000 1.175 71 R HN 0.308 nan 8.270 nan 0.000 0.464 72 L N 3.174 124.320 121.223 -0.128 0.000 2.325 72 L HA 0.484 4.824 4.340 -0.001 0.000 0.281 72 L C -1.589 175.252 176.870 -0.048 0.000 1.004 72 L CA -0.637 53.997 54.840 -0.343 0.000 0.823 72 L CB 1.565 43.037 42.059 -0.978 0.000 1.236 72 L HN 0.669 nan 8.230 nan 0.000 0.415 73 L N 6.258 127.534 121.223 0.087 0.000 2.346 73 L HA 0.607 4.946 4.340 -0.001 0.000 0.276 73 L C -0.718 176.377 176.870 0.374 0.000 1.006 73 L CA -0.589 54.390 54.840 0.231 0.000 0.817 73 L CB 2.028 44.206 42.059 0.197 0.000 1.272 73 L HN 0.539 nan 8.230 nan 0.000 0.421 74 I N 2.319 123.121 120.570 0.386 0.000 2.465 74 I HA 0.337 4.506 4.170 -0.001 0.000 0.291 74 I C -1.371 174.752 176.117 0.010 0.000 1.014 74 I CA -0.677 60.752 61.300 0.216 0.000 1.093 74 I CB 2.224 40.303 38.000 0.131 0.000 1.267 74 I HN 0.437 nan 8.210 nan 0.000 0.431 75 Y N 5.453 125.575 120.300 -0.296 0.000 2.326 75 Y HA 0.423 4.973 4.550 -0.001 0.000 0.331 75 Y C -0.853 174.857 175.900 -0.318 0.000 0.962 75 Y CA -0.784 56.942 58.100 -0.623 0.000 1.167 75 Y CB 1.339 39.255 38.460 -0.907 0.000 1.148 75 Y HN 0.508 nan 8.280 nan 0.000 0.463 76 N N 4.582 122.992 118.700 -0.483 0.000 2.485 76 N HA 0.569 5.308 4.740 -0.001 0.000 0.243 76 N C -0.216 175.143 175.510 -0.251 0.000 0.987 76 N CA -0.471 52.432 53.050 -0.245 0.000 0.940 76 N CB 0.934 39.302 38.487 -0.200 0.000 1.122 76 N HN 0.765 nan 8.380 nan 0.000 0.509 77 R N 2.204 122.697 120.500 -0.012 0.000 2.549 77 R HA 0.579 4.918 4.340 -0.001 0.000 0.267 77 R C -2.686 173.610 176.300 -0.005 0.000 1.045 77 R CA -1.730 54.406 56.100 0.059 0.000 1.115 77 R CB -0.788 29.595 30.300 0.138 0.000 1.121 77 R HN 0.332 nan 8.270 nan 0.000 0.543 78 P HA 0.168 nan 4.420 nan 0.000 0.269 78 P C -2.421 174.877 177.300 -0.003 0.000 1.209 78 P CA -0.931 62.163 63.100 -0.009 0.000 0.776 78 P CB 0.488 32.186 31.700 -0.003 0.000 0.876 79 P HA 0.322 nan 4.420 nan 0.000 0.276 79 P C 0.064 177.362 177.300 -0.003 0.000 1.244 79 P CA 0.376 63.473 63.100 -0.006 0.000 0.801 79 P CB 0.690 32.387 31.700 -0.005 0.000 1.006 80 G N 1.280 110.077 108.800 -0.004 0.000 2.707 80 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.686 80 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.686 80 G C 0.637 175.537 174.900 -0.001 0.000 1.315 80 G CA 0.185 45.284 45.100 -0.001 0.000 0.832 80 G HN 0.493 nan 8.290 nan 0.000 0.573 81 E N -0.749 119.452 120.200 0.001 0.000 2.187 81 E HA -0.116 4.233 4.350 -0.001 0.000 0.199 81 E C 2.584 179.184 176.600 0.000 0.000 1.004 81 E CA 2.189 58.589 56.400 -0.000 0.000 0.813 81 E CB -0.130 29.574 29.700 0.008 0.000 0.736 81 E HN 1.264 nan 8.360 nan 0.000 0.468 82 V N -0.310 119.606 119.914 0.003 0.000 2.688 82 V HA -0.218 3.902 4.120 -0.001 0.000 0.256 82 V C 1.679 177.776 176.094 0.005 0.000 1.084 82 V CA 2.185 64.488 62.300 0.004 0.000 1.103 82 V CB -0.298 31.528 31.823 0.005 0.000 0.688 82 V HN 0.275 nan 8.190 nan 0.000 0.480 83 S N -0.795 114.907 115.700 0.004 0.000 2.561 83 S HA 0.085 4.554 4.470 -0.001 0.000 0.225 83 S C 0.974 175.576 174.600 0.003 0.000 0.977 83 S CA 0.252 58.456 58.200 0.005 0.000 0.926 83 S CB -0.169 63.035 63.200 0.007 0.000 0.769 83 S HN 0.564 nan 8.310 nan 0.000 0.533 84 K N 3.064 123.465 120.400 0.001 0.000 2.222 84 K HA 0.216 4.536 4.320 -0.001 0.000 0.243 84 K C -0.338 176.270 176.600 0.013 0.000 1.160 84 K CA -0.274 56.016 56.287 0.005 0.000 1.090 84 K CB 0.258 32.752 32.500 -0.010 0.000 1.694 84 K HN 0.313 nan 8.250 nan 0.000 0.361 85 S N -0.322 115.391 115.700 0.021 0.000 2.618 85 S HA 0.371 4.841 4.470 -0.001 0.000 0.277 85 S C 0.758 175.375 174.600 0.028 0.000 1.138 85 S CA -1.092 57.122 58.200 0.023 0.000 0.844 85 S CB 1.806 65.014 63.200 0.013 0.000 1.127 85 S HN 0.430 nan 8.310 nan 0.000 0.474 86 R N 0.292 120.809 120.500 0.029 0.000 2.096 86 R HA -0.176 4.163 4.340 -0.001 0.000 0.240 86 R C 2.280 178.577 176.300 -0.004 0.000 1.139 86 R CA 2.087 58.198 56.100 0.018 0.000 0.952 86 R CB -0.572 29.738 30.300 0.017 0.000 0.854 86 R HN 0.774 nan 8.270 nan 0.000 0.436 87 Q N 0.233 120.034 119.800 0.002 0.000 2.050 87 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 87 Q C 1.799 177.797 176.000 -0.003 0.000 0.980 87 Q CA 2.244 58.048 55.803 0.002 0.000 0.840 87 Q CB -0.182 28.562 28.738 0.009 0.000 0.898 87 Q HN 0.213 nan 8.270 nan 0.000 0.424 88 T N 0.313 114.864 114.554 -0.005 0.000 2.904 88 T HA -0.096 4.254 4.350 -0.001 0.000 0.267 88 T C 1.526 176.185 174.700 -0.069 0.000 1.059 88 T CA 1.285 63.374 62.100 -0.018 0.000 1.137 88 T CB -0.187 68.678 68.868 -0.004 0.000 0.879 88 T HN 0.365 nan 8.240 nan 0.000 0.467 89 K N 1.333 121.694 120.400 -0.064 0.000 2.026 89 K HA -0.044 4.275 4.320 -0.001 0.000 0.208 89 K C 2.477 179.009 176.600 -0.113 0.000 1.048 89 K CA 1.311 57.531 56.287 -0.112 0.000 0.929 89 K CB -0.335 32.093 32.500 -0.120 0.000 0.713 89 K HN 0.253 nan 8.250 nan 0.000 0.439 90 A N 1.521 124.297 122.820 -0.073 0.000 1.902 90 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 90 A C 1.692 179.267 177.584 -0.015 0.000 1.181 90 A CA 2.017 54.027 52.037 -0.045 0.000 0.623 90 A CB -0.648 18.337 19.000 -0.026 0.000 0.818 90 A HN 0.436 nan 8.150 nan 0.000 0.443 91 D N 0.075 120.468 120.400 -0.012 0.000 2.104 91 D HA -0.133 4.506 4.640 -0.001 0.000 0.194 91 D C 1.842 178.141 176.300 -0.002 0.000 0.994 91 D CA 1.256 55.279 54.000 0.037 0.000 0.830 91 D CB -0.372 40.473 40.800 0.074 0.000 0.959 91 D HN 0.531 nan 8.370 nan 0.000 0.452 92 I N 0.977 121.415 120.570 -0.220 0.000 2.179 92 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 92 I C 2.305 178.407 176.117 -0.025 0.000 1.088 92 I CA 1.161 62.210 61.300 -0.418 0.000 1.357 92 I CB -0.204 37.448 38.000 -0.580 0.000 1.051 92 I HN -0.018 nan 8.210 nan 0.000 0.409 93 E N 0.719 120.919 120.200 -0.001 0.000 2.058 93 E HA -0.264 4.086 4.350 -0.001 0.000 0.194 93 E C 1.788 178.496 176.600 0.179 0.000 0.997 93 E CA 1.670 58.148 56.400 0.131 0.000 0.801 93 E CB -0.096 29.644 29.700 0.066 0.000 0.746 93 E HN 0.432 nan 8.360 nan 0.000 0.450 94 D N -0.290 120.188 120.400 0.130 0.000 2.117 94 D HA -0.172 4.467 4.640 -0.001 0.000 0.197 94 D C 1.430 177.850 176.300 0.199 0.000 0.987 94 D CA 0.772 54.853 54.000 0.135 0.000 0.829 94 D CB -0.407 40.459 40.800 0.109 0.000 0.961 94 D HN 0.321 nan 8.370 nan 0.000 0.460 95 W N 0.879 122.214 121.300 0.059 0.000 2.381 95 W HA -0.107 4.553 4.660 -0.001 0.000 0.301 95 W C 2.213 178.775 176.519 0.073 0.000 1.205 95 W CA 1.136 58.539 57.345 0.096 0.000 1.285 95 W CB -0.233 29.352 29.460 0.210 0.000 1.133 95 W HN -0.142 nan 8.180 nan 0.000 0.521 96 M N 0.180 119.866 119.600 0.143 0.000 2.159 96 M HA -0.202 4.278 4.480 -0.001 0.000 0.263 96 M C 2.062 178.333 176.300 -0.049 0.000 1.063 96 M CA 1.592 56.812 55.300 -0.133 0.000 1.110 96 M CB -0.622 31.920 32.600 -0.097 0.000 1.374 96 M HN 0.050 nan 8.290 nan 0.000 0.411 97 L N -1.242 120.041 121.223 0.101 0.000 2.291 97 L HA -0.098 4.242 4.340 -0.001 0.000 0.214 97 L C 2.061 178.921 176.870 -0.017 0.000 1.120 97 L CA 0.598 55.485 54.840 0.078 0.000 0.799 97 L CB -0.278 41.821 42.059 0.066 0.000 0.925 97 L HN 0.161 nan 8.230 nan 0.000 0.446 98 S N -1.330 114.332 115.700 -0.063 0.000 2.593 98 S HA 0.052 4.521 4.470 -0.001 0.000 0.217 98 S C 0.764 175.269 174.600 -0.158 0.000 0.966 98 S CA -0.120 58.031 58.200 -0.083 0.000 0.914 98 S CB -0.001 63.172 63.200 -0.045 0.000 0.776 98 S HN 0.264 nan 8.310 nan 0.000 0.523 99 Q N 1.914 121.569 119.800 -0.242 0.000 2.492 99 Q HA 0.155 4.495 4.340 -0.001 0.000 0.238 99 Q C 0.008 175.927 176.000 -0.134 0.000 1.045 99 Q CA 0.360 56.005 55.803 -0.263 0.000 0.934 99 Q CB 0.187 28.716 28.738 -0.348 0.000 1.276 99 Q HN 0.361 nan 8.270 nan 0.000 0.521 100 N N 1.733 120.369 118.700 -0.107 0.000 2.569 100 N HA 0.298 5.038 4.740 -0.001 0.000 0.254 100 N C -2.218 173.267 175.510 -0.043 0.000 1.004 100 N CA -1.125 51.890 53.050 -0.059 0.000 0.904 100 N CB 1.062 39.523 38.487 -0.043 0.000 1.165 100 N HN 0.341 nan 8.380 nan 0.000 0.513 101 P HA 0.449 nan 4.420 nan 0.000 0.277 101 P C -2.898 174.372 177.300 -0.049 0.000 1.271 101 P CA -1.185 61.895 63.100 -0.033 0.000 0.795 101 P CB 0.159 31.849 31.700 -0.017 0.000 1.101 102 P HA 0.018 nan 4.420 nan 0.000 0.269 102 P C -0.226 177.069 177.300 -0.009 0.000 1.217 102 P CA -0.117 62.964 63.100 -0.031 0.000 0.783 102 P CB 0.157 31.855 31.700 -0.003 0.000 0.898 103 C N 2.239 121.543 119.300 0.008 0.000 2.632 103 C HA 0.509 4.969 4.460 -0.001 0.000 0.415 103 C C 1.437 176.539 174.990 0.186 0.000 1.332 103 C CA 0.491 59.526 59.018 0.029 0.000 1.874 103 C CB -0.523 27.158 27.740 -0.099 0.000 2.596 103 C HN 0.693 nan 8.230 nan 0.000 0.590 104 G N 2.120 111.000 108.800 0.134 0.000 2.971 104 G HA2 0.371 4.330 3.960 -0.001 0.000 0.235 104 G HA3 0.371 4.330 3.960 -0.001 0.000 0.235 104 G C 0.601 175.605 174.900 0.173 0.000 1.351 104 G CA -0.549 44.640 45.100 0.148 0.000 1.039 104 G HN 0.688 nan 8.290 nan 0.000 0.563 105 R N -0.174 120.393 120.500 0.111 0.000 2.280 105 R HA -0.029 4.310 4.340 -0.001 0.000 0.207 105 R C 1.694 178.048 176.300 0.091 0.000 1.043 105 R CA 1.227 57.396 56.100 0.114 0.000 1.006 105 R CB 0.113 30.458 30.300 0.074 0.000 0.885 105 R HN 0.636 nan 8.270 nan 0.000 0.467 106 D N -0.505 119.927 120.400 0.053 0.000 2.347 106 D HA -0.061 4.578 4.640 -0.001 0.000 0.213 106 D C 0.044 176.331 176.300 -0.020 0.000 0.985 106 D CA 0.310 54.321 54.000 0.018 0.000 0.879 106 D CB -0.237 40.562 40.800 -0.003 0.000 0.919 106 D HN -0.216 nan 8.370 nan 0.000 0.526 107 T N 0.684 115.235 114.554 -0.006 0.000 2.905 107 T HA 0.169 4.519 4.350 -0.001 0.000 0.299 107 T C 0.089 174.765 174.700 -0.040 0.000 1.024 107 T CA -0.107 61.957 62.100 -0.060 0.000 1.151 107 T CB 1.358 70.185 68.868 -0.069 0.000 0.987 107 T HN -0.089 nan 8.240 nan 0.000 0.535 108 V N 5.121 124.963 119.914 -0.120 0.000 2.357 108 V HA 0.317 4.437 4.120 -0.001 0.000 0.284 108 V C 0.210 176.388 176.094 0.139 0.000 1.018 108 V CA -0.734 61.582 62.300 0.026 0.000 0.841 108 V CB 1.574 33.401 31.823 0.008 0.000 0.991 108 V HN 0.688 nan 8.190 nan 0.000 0.437 109 V N 6.607 126.638 119.914 0.195 0.000 2.481 109 V HA 0.503 4.622 4.120 -0.001 0.000 0.286 109 V C -0.093 176.166 176.094 0.275 0.000 1.042 109 V CA -0.425 61.996 62.300 0.201 0.000 0.928 109 V CB 1.796 33.710 31.823 0.152 0.000 0.986 109 V HN 0.679 nan 8.190 nan 0.000 0.462 110 I N 3.650 124.363 120.570 0.238 0.000 2.382 110 I HA 0.538 4.708 4.170 -0.001 0.000 0.285 110 I C 0.369 176.572 176.117 0.144 0.000 1.007 110 I CA -0.492 60.940 61.300 0.221 0.000 1.142 110 I CB 1.660 39.787 38.000 0.212 0.000 1.289 110 I HN 0.662 nan 8.210 nan 0.000 0.453 111 A N 7.298 130.206 122.820 0.146 0.000 2.415 111 A HA 0.473 4.793 4.320 -0.001 0.000 0.309 111 A C -0.536 177.011 177.584 -0.062 0.000 1.356 111 A CA -0.264 51.813 52.037 0.067 0.000 0.998 111 A CB 0.002 19.083 19.000 0.134 0.000 1.145 111 A HN 0.640 nan 8.150 nan 0.000 0.545 112 L N 3.895 125.034 121.223 -0.140 0.000 2.287 112 L HA 0.714 5.053 4.340 -0.001 0.000 0.280 112 L C 0.346 177.014 176.870 -0.338 0.000 1.055 112 L CA 1.068 55.700 54.840 -0.347 0.000 0.863 112 L CB 0.259 42.079 42.059 -0.398 0.000 1.245 112 L HN 0.903 nan 8.230 nan 0.000 0.432 113 G N 1.921 110.494 108.800 -0.378 0.000 2.323 113 G HA2 0.414 4.373 3.960 -0.001 0.000 0.291 113 G HA3 0.414 4.373 3.960 -0.001 0.000 0.291 113 G C -0.521 174.226 174.900 -0.255 0.000 1.278 113 G CA -0.303 44.617 45.100 -0.299 0.000 0.860 113 G HN 0.737 nan 8.290 nan 0.000 0.504 114 G N -1.180 107.515 108.800 -0.175 0.000 2.494 114 G HA2 0.508 4.467 3.960 -0.001 0.000 0.270 114 G HA3 0.508 4.467 3.960 -0.001 0.000 0.270 114 G C 1.394 176.240 174.900 -0.090 0.000 1.423 114 G CA 0.645 45.668 45.100 -0.127 0.000 1.055 114 G HN 1.647 nan 8.290 nan 0.000 0.536 115 G N -1.626 107.133 108.800 -0.069 0.000 2.484 115 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.218 115 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.218 115 G C 1.527 176.395 174.900 -0.054 0.000 1.130 115 G CA 1.081 46.146 45.100 -0.058 0.000 0.784 115 G HN 0.366 nan 8.290 nan 0.000 0.543 116 V N 1.392 121.276 119.914 -0.051 0.000 2.270 116 V HA -0.104 4.016 4.120 -0.001 0.000 0.245 116 V C 2.734 178.808 176.094 -0.033 0.000 1.043 116 V CA 1.059 63.335 62.300 -0.040 0.000 1.014 116 V CB -0.271 31.534 31.823 -0.031 0.000 0.645 116 V HN 0.264 nan 8.190 nan 0.000 0.447 117 I N 0.925 121.471 120.570 -0.040 0.000 2.286 117 I HA -0.161 4.009 4.170 -0.001 0.000 0.248 117 I C 2.582 178.687 176.117 -0.020 0.000 1.115 117 I CA 1.993 63.271 61.300 -0.036 0.000 1.392 117 I CB -1.756 36.209 38.000 -0.058 0.000 1.065 117 I HN 0.414 nan 8.210 nan 0.000 0.418 118 G N 0.600 109.390 108.800 -0.017 0.000 2.404 118 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.215 118 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.215 118 G C 1.285 176.209 174.900 0.041 0.000 1.174 118 G CA 0.692 45.812 45.100 0.033 0.000 0.780 118 G HN 0.288 nan 8.290 nan 0.000 0.537 119 D N -0.100 120.305 120.400 0.008 0.000 2.144 119 D HA -0.074 4.566 4.640 -0.001 0.000 0.200 119 D C 2.346 178.659 176.300 0.023 0.000 0.978 119 D CA 0.512 54.513 54.000 0.002 0.000 0.833 119 D CB -0.226 40.553 40.800 -0.035 0.000 0.961 119 D HN 0.273 nan 8.370 nan 0.000 0.470 120 L N 0.287 121.519 121.223 0.015 0.000 2.044 120 L HA -0.054 4.285 4.340 -0.001 0.000 0.205 120 L C 2.008 178.877 176.870 -0.002 0.000 1.075 120 L CA 1.693 56.551 54.840 0.030 0.000 0.747 120 L CB -0.858 41.197 42.059 -0.006 0.000 0.903 120 L HN -0.092 nan 8.230 nan 0.000 0.435 121 T N -0.478 114.056 114.554 -0.033 0.000 2.821 121 T HA -0.032 4.317 4.350 -0.001 0.000 0.267 121 T C 1.671 176.265 174.700 -0.177 0.000 1.046 121 T CA 1.084 63.140 62.100 -0.073 0.000 1.139 121 T CB -0.778 68.082 68.868 -0.014 0.000 0.871 121 T HN 0.579 nan 8.240 nan 0.000 0.454 122 G N 0.559 109.238 108.800 -0.202 0.000 2.422 122 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.218 122 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.218 122 G C 1.307 176.065 174.900 -0.238 0.000 1.140 122 G CA 0.124 44.852 45.100 -0.620 0.000 0.775 122 G HN 0.406 nan 8.290 nan 0.000 0.545 123 F N 1.523 121.337 119.950 -0.226 0.000 2.146 123 F HA 0.002 4.528 4.527 -0.001 0.000 0.298 123 F C 2.655 178.333 175.800 -0.203 0.000 1.096 123 F CA 0.382 58.270 58.000 -0.185 0.000 1.275 123 F CB -0.598 38.328 39.000 -0.124 0.000 1.008 123 F HN 0.009 nan 8.300 nan 0.000 0.480 124 V N 0.784 120.577 119.914 -0.202 0.000 2.231 124 V HA -0.375 3.745 4.120 -0.001 0.000 0.248 124 V C 2.805 178.775 176.094 -0.206 0.000 1.054 124 V CA 2.256 64.407 62.300 -0.248 0.000 1.015 124 V CB -1.689 30.023 31.823 -0.184 0.000 0.638 124 V HN 0.424 nan 8.190 nan 0.000 0.444 125 A N 0.439 123.139 122.820 -0.199 0.000 1.978 125 A HA -0.222 4.097 4.320 -0.001 0.000 0.220 125 A C 2.515 179.936 177.584 -0.272 0.000 1.170 125 A CA 2.334 54.306 52.037 -0.109 0.000 0.636 125 A CB -0.759 18.213 19.000 -0.047 0.000 0.810 125 A HN 0.743 nan 8.150 nan 0.000 0.448 126 S N -0.506 114.861 115.700 -0.554 0.000 2.423 126 S HA -0.124 4.346 4.470 -0.001 0.000 0.231 126 S C 1.593 175.723 174.600 -0.783 0.000 1.014 126 S CA 1.873 59.347 58.200 -1.210 0.000 0.965 126 S CB -0.855 61.921 63.200 -0.708 0.000 0.785 126 S HN 0.808 nan 8.310 nan 0.000 0.495 127 T N -3.529 110.757 114.554 -0.447 0.000 3.044 127 T HA 0.274 4.623 4.350 -0.001 0.000 0.260 127 T C 0.126 174.694 174.700 -0.221 0.000 1.019 127 T CA -0.592 61.302 62.100 -0.343 0.000 0.921 127 T CB -0.638 68.010 68.868 -0.367 0.000 1.053 127 T HN 0.341 nan 8.240 nan 0.000 0.533 128 Y N 3.449 123.592 120.300 -0.262 0.000 2.650 128 Y HA 0.328 4.878 4.550 -0.000 0.000 0.342 128 Y C 1.061 176.890 175.900 -0.117 0.000 1.110 128 Y CA -0.459 57.544 58.100 -0.163 0.000 1.438 128 Y CB -0.394 37.997 38.460 -0.114 0.000 1.181 128 Y HN 0.233 nan 8.280 nan 0.000 0.526 129 M N 5.487 124.809 119.600 -0.463 0.000 2.503 129 M HA -0.466 4.013 4.480 -0.001 0.000 0.199 129 M C 0.645 176.857 176.300 -0.146 0.000 0.466 129 M CA 1.369 56.494 55.300 -0.292 0.000 0.510 129 M CB -1.078 31.373 32.600 -0.248 0.000 1.858 129 M HN 0.897 nan 8.290 nan 0.000 0.799 130 R N -2.859 117.544 120.500 -0.162 0.000 3.892 130 R HA -0.092 4.247 4.340 -0.001 0.000 0.441 130 R C 0.403 176.606 176.300 -0.162 0.000 1.052 130 R CA 0.728 56.739 56.100 -0.149 0.000 1.190 130 R CB -2.314 27.934 30.300 -0.088 0.000 1.808 130 R HN 1.256 nan 8.270 nan 0.000 0.538 131 G N -0.625 108.102 108.800 -0.123 0.000 2.634 131 G HA2 0.290 4.249 3.960 -0.001 0.000 0.568 131 G HA3 0.290 4.249 3.960 -0.001 0.000 0.568 131 G C -0.669 174.387 174.900 0.260 0.000 1.495 131 G CA -0.482 44.563 45.100 -0.093 0.000 0.903 131 G HN 0.781 nan 8.290 nan 0.000 0.646 132 V N -0.552 119.595 119.914 0.388 0.000 3.130 132 V HA 0.892 5.012 4.120 -0.001 0.000 0.310 132 V C 0.406 176.792 176.094 0.486 0.000 1.158 132 V CA -1.696 60.824 62.300 0.367 0.000 1.029 132 V CB 1.771 33.740 31.823 0.243 0.000 1.057 132 V HN 1.023 nan 8.190 nan 0.000 0.436 133 R N 1.456 122.142 120.500 0.310 0.000 2.679 133 R HA 0.495 4.834 4.340 -0.001 0.000 0.268 133 R C -0.838 175.678 176.300 0.361 0.000 1.044 133 R CA 0.199 56.458 56.100 0.266 0.000 1.105 133 R CB 0.372 30.755 30.300 0.139 0.000 0.989 133 R HN 0.945 nan 8.270 nan 0.000 0.447 134 Y N -1.143 119.230 120.300 0.122 0.000 2.625 134 Y HA 0.633 5.182 4.550 -0.001 0.000 0.338 134 Y C -1.275 174.683 175.900 0.097 0.000 1.123 134 Y CA -1.517 56.663 58.100 0.132 0.000 1.046 134 Y CB 0.916 39.473 38.460 0.163 0.000 1.299 134 Y HN 0.334 nan 8.280 nan 0.000 0.464 135 V N -0.040 119.877 119.914 0.005 0.000 2.962 135 V HA 0.654 4.774 4.120 -0.001 0.000 0.313 135 V C -1.279 174.807 176.094 -0.013 0.000 1.099 135 V CA -0.935 61.300 62.300 -0.108 0.000 0.971 135 V CB 2.122 34.031 31.823 0.142 0.000 1.028 135 V HN 0.882 nan 8.190 nan 0.000 0.430 136 Q N 1.789 121.540 119.800 -0.082 0.000 2.307 136 Q HA 0.619 4.958 4.340 -0.001 0.000 0.262 136 Q C -1.043 174.987 176.000 0.050 0.000 0.961 136 Q CA -0.450 55.348 55.803 -0.008 0.000 0.882 136 Q CB 2.211 30.913 28.738 -0.060 0.000 1.264 136 Q HN 0.795 nan 8.270 nan 0.000 0.446 137 V N 4.681 124.591 119.914 -0.008 0.000 2.260 137 V HA 0.214 4.333 4.120 -0.001 0.000 0.263 137 V C -2.225 173.680 176.094 -0.315 0.000 1.036 137 V CA -1.634 60.617 62.300 -0.081 0.000 0.874 137 V CB 0.966 32.685 31.823 -0.173 0.000 1.116 137 V HN 0.551 nan 8.190 nan 0.000 0.454 138 P HA 0.091 nan 4.420 nan 0.000 0.263 138 P C 0.849 177.875 177.300 -0.457 0.000 1.195 138 P CA 0.451 63.395 63.100 -0.260 0.000 0.762 138 P CB 0.963 32.584 31.700 -0.132 0.000 0.799 139 T N -1.278 112.945 114.554 -0.552 0.000 3.044 139 T HA 0.118 4.467 4.350 -0.001 0.000 0.260 139 T C 0.687 175.221 174.700 -0.277 0.000 1.019 139 T CA 0.062 61.736 62.100 -0.710 0.000 0.921 139 T CB -0.367 67.888 68.868 -1.022 0.000 1.053 139 T HN 0.481 nan 8.240 nan 0.000 0.533 140 T N -0.488 113.953 114.554 -0.188 0.000 2.950 140 T HA 0.626 4.976 4.350 -0.001 0.000 0.288 140 T C 0.925 175.562 174.700 -0.106 0.000 1.035 140 T CA -0.911 61.129 62.100 -0.100 0.000 1.028 140 T CB 1.758 70.577 68.868 -0.082 0.000 1.109 140 T HN -0.030 nan 8.240 nan 0.000 0.514 141 L N 1.413 122.556 121.223 -0.134 0.000 2.046 141 L HA 0.135 4.474 4.340 -0.001 0.000 0.208 141 L C 2.332 179.096 176.870 -0.177 0.000 1.077 141 L CA 1.537 56.242 54.840 -0.225 0.000 0.747 141 L CB -0.970 40.790 42.059 -0.499 0.000 0.896 141 L HN 0.840 nan 8.230 nan 0.000 0.432 142 L N -0.665 120.476 121.223 -0.138 0.000 2.042 142 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 142 L C 2.424 179.257 176.870 -0.062 0.000 1.076 142 L CA 1.792 56.584 54.840 -0.080 0.000 0.749 142 L CB -0.452 41.587 42.059 -0.033 0.000 0.893 142 L HN 0.336 nan 8.230 nan 0.000 0.432 143 A N -0.539 122.236 122.820 -0.076 0.000 1.929 143 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 143 A C 2.207 179.750 177.584 -0.068 0.000 1.176 143 A CA 1.667 53.661 52.037 -0.072 0.000 0.628 143 A CB -0.477 18.463 19.000 -0.099 0.000 0.816 143 A HN 0.532 nan 8.150 nan 0.000 0.444 144 M N -0.093 119.460 119.600 -0.078 0.000 2.159 144 M HA -0.119 4.360 4.480 -0.001 0.000 0.263 144 M C 1.930 178.200 176.300 -0.050 0.000 1.063 144 M CA 1.805 57.069 55.300 -0.060 0.000 1.110 144 M CB -0.277 32.287 32.600 -0.060 0.000 1.374 144 M HN 0.434 nan 8.290 nan 0.000 0.411 145 V N -3.968 115.910 119.914 -0.060 0.000 3.590 145 V HA 0.087 4.207 4.120 -0.001 0.000 0.265 145 V C 0.843 176.928 176.094 -0.015 0.000 1.239 145 V CA 1.305 63.579 62.300 -0.043 0.000 1.117 145 V CB 0.037 31.818 31.823 -0.069 0.000 0.818 145 V HN 0.339 nan 8.190 nan 0.000 0.451 146 D N 0.609 121.000 120.400 -0.015 0.000 2.757 146 D HA 0.007 4.646 4.640 -0.001 0.000 0.142 146 D C 2.023 178.323 176.300 -0.000 0.000 1.491 146 D CA 1.351 55.356 54.000 0.008 0.000 1.531 146 D CB 0.040 40.861 40.800 0.035 0.000 1.709 146 D HN 0.353 nan 8.370 nan 0.000 0.246 147 S N 0.156 115.852 115.700 -0.006 0.000 2.419 147 S HA -0.117 4.352 4.470 -0.001 0.000 0.233 147 S C 1.900 176.495 174.600 -0.007 0.000 1.016 147 S CA 1.845 60.039 58.200 -0.010 0.000 0.974 147 S CB -0.685 62.499 63.200 -0.026 0.000 0.786 147 S HN 0.301 nan 8.310 nan 0.000 0.492 148 S N 0.568 116.256 115.700 -0.020 0.000 2.522 148 S HA 0.298 4.768 4.470 -0.001 0.000 0.227 148 S C 0.502 175.088 174.600 -0.024 0.000 0.986 148 S CA -0.319 57.870 58.200 -0.018 0.000 0.929 148 S CB -0.678 62.496 63.200 -0.043 0.000 0.769 148 S HN 0.567 nan 8.310 nan 0.000 0.529 149 I N 1.199 121.756 120.570 -0.021 0.000 2.412 149 I HA 0.594 4.764 4.170 -0.001 0.000 0.296 149 I C 1.207 177.312 176.117 -0.020 0.000 0.987 149 I CA 0.069 61.350 61.300 -0.032 0.000 1.180 149 I CB 1.618 39.600 38.000 -0.029 0.000 1.340 149 I HN 0.327 nan 8.210 nan 0.000 0.455 150 G N 3.525 112.308 108.800 -0.029 0.000 2.218 150 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.216 150 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.216 150 G C 0.977 175.881 174.900 0.006 0.000 0.994 150 G CA -0.141 44.947 45.100 -0.021 0.000 0.637 150 G HN 1.467 nan 8.290 nan 0.000 0.505 151 G N -0.383 108.444 108.800 0.045 0.000 2.179 151 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.260 151 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.260 151 G C 0.294 175.266 174.900 0.121 0.000 0.977 151 G CA 1.233 46.401 45.100 0.114 0.000 0.641 151 G HN 0.954 nan 8.290 nan 0.000 0.533 152 K N 1.784 122.221 120.400 0.061 0.000 2.339 152 K HA 0.481 4.800 4.320 -0.001 0.000 0.286 152 K C 0.616 177.225 176.600 0.015 0.000 1.050 152 K CA 0.754 57.055 56.287 0.023 0.000 0.956 152 K CB 0.652 33.148 32.500 -0.007 0.000 0.990 152 K HN 0.422 nan 8.250 nan 0.000 0.475 153 T N -0.641 113.893 114.554 -0.033 0.000 2.916 153 T HA 0.862 5.212 4.350 -0.001 0.000 0.292 153 T C -0.822 173.713 174.700 -0.275 0.000 1.055 153 T CA -0.881 61.175 62.100 -0.073 0.000 1.009 153 T CB 2.062 70.941 68.868 0.018 0.000 1.118 153 T HN 0.615 nan 8.240 nan 0.000 0.497 154 A N 1.096 123.753 122.820 -0.272 0.000 2.522 154 A HA 0.692 5.011 4.320 -0.001 0.000 0.291 154 A C -1.539 175.945 177.584 -0.167 0.000 1.039 154 A CA -0.853 50.931 52.037 -0.422 0.000 0.643 154 A CB 0.358 19.188 19.000 -0.283 0.000 1.310 154 A HN 1.637 nan 8.150 nan 0.000 0.436 155 I N -1.838 118.658 120.570 -0.124 0.000 3.067 155 I HA 0.821 4.991 4.170 -0.001 0.000 0.312 155 I C -0.844 175.243 176.117 -0.049 0.000 1.073 155 I CA -0.743 60.554 61.300 -0.005 0.000 1.016 155 I CB 1.520 39.587 38.000 0.112 0.000 1.227 155 I HN 0.406 nan 8.210 nan 0.000 0.456 156 D N 0.981 121.363 120.400 -0.030 0.000 2.332 156 D HA 0.562 5.202 4.640 -0.001 0.000 0.252 156 D C -0.127 176.166 176.300 -0.012 0.000 1.050 156 D CA -0.095 53.882 54.000 -0.038 0.000 0.970 156 D CB 1.825 42.608 40.800 -0.029 0.000 1.141 156 D HN 0.881 nan 8.370 nan 0.000 0.485 157 T N -3.592 110.955 114.554 -0.012 0.000 2.883 157 T HA 0.470 4.820 4.350 -0.001 0.000 0.284 157 T C -2.173 172.533 174.700 0.010 0.000 1.041 157 T CA -1.670 60.432 62.100 0.004 0.000 1.007 157 T CB 1.535 70.407 68.868 0.007 0.000 1.220 157 T HN -0.098 nan 8.240 nan 0.000 0.552 158 P HA 0.155 nan 4.420 nan 0.000 0.225 158 P C 1.232 178.555 177.300 0.038 0.000 1.148 158 P CA 0.638 63.752 63.100 0.024 0.000 0.779 158 P CB -0.029 31.685 31.700 0.023 0.000 0.780 159 L N -2.840 118.410 121.223 0.044 0.000 2.375 159 L HA 0.282 4.622 4.340 -0.001 0.000 0.215 159 L C 1.222 178.127 176.870 0.059 0.000 1.108 159 L CA 0.362 55.247 54.840 0.075 0.000 0.830 159 L CB -0.267 41.838 42.059 0.077 0.000 0.959 159 L HN 0.078 nan 8.230 nan 0.000 0.457 160 G N -1.048 107.764 108.800 0.019 0.000 2.315 160 G HA2 0.101 4.061 3.960 -0.001 0.000 0.294 160 G HA3 0.101 4.061 3.960 -0.001 0.000 0.294 160 G C -1.561 173.306 174.900 -0.054 0.000 1.300 160 G CA -0.853 44.244 45.100 -0.005 0.000 0.843 160 G HN -0.314 nan 8.290 nan 0.000 0.527 161 K N 1.392 121.726 120.400 -0.109 0.000 2.322 161 K HA 0.223 4.543 4.320 -0.001 0.000 0.283 161 K C 0.151 176.602 176.600 -0.249 0.000 1.042 161 K CA -0.301 55.861 56.287 -0.208 0.000 0.958 161 K CB 0.518 32.767 32.500 -0.417 0.000 0.984 161 K HN 0.575 nan 8.250 nan 0.000 0.473 162 N N 2.088 120.671 118.700 -0.196 0.000 2.714 162 N HA -0.211 4.529 4.740 -0.001 0.000 0.252 162 N C 0.407 175.817 175.510 -0.166 0.000 1.014 162 N CA 0.506 53.443 53.050 -0.188 0.000 0.735 162 N CB -1.392 36.967 38.487 -0.213 0.000 0.924 162 N HN 0.537 nan 8.380 nan 0.000 0.540 163 L N -1.277 119.870 121.223 -0.127 0.000 2.446 163 L HA 0.162 4.502 4.340 -0.001 0.000 0.219 163 L C 0.510 177.316 176.870 -0.105 0.000 1.116 163 L CA 0.621 55.401 54.840 -0.101 0.000 0.844 163 L CB 0.134 42.153 42.059 -0.066 0.000 0.970 163 L HN 0.162 nan 8.230 nan 0.000 0.457 164 I N -0.042 120.449 120.570 -0.132 0.000 2.436 164 I HA 0.665 4.835 4.170 -0.001 0.000 0.289 164 I C 0.357 176.200 176.117 -0.457 0.000 1.010 164 I CA -0.232 60.978 61.300 -0.149 0.000 1.098 164 I CB 0.969 38.970 38.000 0.002 0.000 1.266 164 I HN 0.012 nan 8.210 nan 0.000 0.434 165 G N 3.839 112.252 108.800 -0.646 0.000 2.348 165 G HA2 0.789 4.749 3.960 -0.001 0.000 0.296 165 G HA3 0.789 4.749 3.960 -0.001 0.000 0.296 165 G C -2.130 172.360 174.900 -0.683 0.000 1.258 165 G CA 0.113 44.417 45.100 -1.326 0.000 0.868 165 G HN 0.895 nan 8.290 nan 0.000 0.488 166 A N -1.084 121.467 122.820 -0.449 0.000 2.608 166 A HA 0.709 5.029 4.320 -0.001 0.000 0.292 166 A C -1.414 176.186 177.584 0.026 0.000 1.066 166 A CA -0.558 51.428 52.037 -0.085 0.000 0.676 166 A CB 0.934 19.981 19.000 0.078 0.000 1.277 166 A HN 0.967 nan 8.150 nan 0.000 0.413 167 I N 1.817 122.450 120.570 0.105 0.000 2.304 167 I HA 0.309 4.478 4.170 -0.001 0.000 0.291 167 I C -0.805 175.516 176.117 0.339 0.000 1.018 167 I CA 0.083 61.475 61.300 0.154 0.000 1.260 167 I CB 0.658 38.712 38.000 0.090 0.000 1.390 167 I HN 0.679 nan 8.210 nan 0.000 0.475 168 W N 7.595 128.948 121.300 0.088 0.000 2.802 168 W HA 0.297 4.957 4.660 -0.000 0.000 0.331 168 W C -1.033 175.637 176.519 0.251 0.000 1.021 168 W CA -0.787 56.649 57.345 0.152 0.000 1.259 168 W CB 1.887 31.429 29.460 0.138 0.000 1.323 168 W HN 0.404 nan 8.180 nan 0.000 0.432 169 Q N 5.795 125.516 119.800 -0.131 0.000 2.288 169 Q HA 0.286 4.626 4.340 -0.001 0.000 0.254 169 Q C -1.948 173.875 176.000 -0.294 0.000 0.932 169 Q CA -1.798 53.920 55.803 -0.141 0.000 0.902 169 Q CB 1.050 29.676 28.738 -0.187 0.000 1.203 169 Q HN 0.247 nan 8.270 nan 0.000 0.415 170 P HA 0.095 nan 4.420 nan 0.000 0.275 170 P C 0.102 177.135 177.300 -0.445 0.000 1.228 170 P CA -0.094 62.505 63.100 -0.835 0.000 0.786 170 P CB 0.803 31.990 31.700 -0.854 0.000 0.927 171 T N 0.493 114.833 114.554 -0.357 0.000 2.985 171 T HA 0.021 4.370 4.350 -0.001 0.000 0.266 171 T C 0.684 175.264 174.700 -0.201 0.000 1.076 171 T CA 1.247 63.222 62.100 -0.208 0.000 1.135 171 T CB -0.029 68.778 68.868 -0.103 0.000 0.890 171 T HN 0.358 nan 8.240 nan 0.000 0.480 172 K N 0.512 120.749 120.400 -0.271 0.000 2.502 172 K HA 0.575 4.895 4.320 -0.001 0.000 0.257 172 K C -1.374 174.941 176.600 -0.475 0.000 0.938 172 K CA -0.557 55.485 56.287 -0.409 0.000 0.819 172 K CB 2.667 34.822 32.500 -0.574 0.000 1.333 172 K HN 0.037 nan 8.250 nan 0.000 0.434 173 I N 2.679 122.953 120.570 -0.492 0.000 2.476 173 I HA 0.240 4.409 4.170 -0.001 0.000 0.281 173 I C -1.230 174.710 176.117 -0.294 0.000 1.040 173 I CA -0.769 60.340 61.300 -0.318 0.000 1.094 173 I CB 0.899 38.788 38.000 -0.185 0.000 1.219 173 I HN 0.385 nan 8.210 nan 0.000 0.450 174 Y N 6.609 126.924 120.300 0.025 0.000 2.367 174 Y HA 0.490 5.039 4.550 -0.001 0.000 0.342 174 Y C 0.233 176.158 175.900 0.043 0.000 0.979 174 Y CA -0.641 57.493 58.100 0.057 0.000 1.161 174 Y CB 0.934 39.484 38.460 0.150 0.000 1.155 174 Y HN 0.354 nan 8.280 nan 0.000 0.503 175 I N 4.093 124.751 120.570 0.147 0.000 2.330 175 I HA 0.178 4.348 4.170 -0.001 0.000 0.286 175 I C -0.622 175.556 176.117 0.101 0.000 1.025 175 I CA -0.367 60.989 61.300 0.094 0.000 1.197 175 I CB 0.965 38.986 38.000 0.036 0.000 1.358 175 I HN 0.513 nan 8.210 nan 0.000 0.467 176 D N 7.245 127.726 120.400 0.134 0.000 2.454 176 D HA 0.248 4.887 4.640 -0.001 0.000 0.247 176 D C 0.801 177.081 176.300 -0.033 0.000 1.129 176 D CA -0.434 53.580 54.000 0.023 0.000 0.877 176 D CB 1.338 42.114 40.800 -0.041 0.000 1.082 176 D HN 0.399 nan 8.370 nan 0.000 0.537 177 L N 2.513 123.721 121.223 -0.026 0.000 2.450 177 L HA -0.080 4.260 4.340 -0.001 0.000 0.224 177 L C 1.969 178.792 176.870 -0.078 0.000 1.149 177 L CA 0.735 55.595 54.840 0.033 0.000 0.816 177 L CB -0.153 42.007 42.059 0.169 0.000 0.932 177 L HN 0.533 nan 8.230 nan 0.000 0.449 178 E N 0.549 120.409 120.200 -0.567 0.000 2.204 178 E HA -0.220 4.129 4.350 -0.001 0.000 0.195 178 E C 2.000 178.447 176.600 -0.257 0.000 0.990 178 E CA 0.997 56.973 56.400 -0.708 0.000 0.821 178 E CB 0.001 28.950 29.700 -1.251 0.000 0.750 178 E HN 0.362 nan 8.360 nan 0.000 0.477 179 F N 0.785 120.622 119.950 -0.188 0.000 2.250 179 F HA -0.140 4.387 4.527 -0.001 0.000 0.301 179 F C 1.887 177.703 175.800 0.026 0.000 1.077 179 F CA 0.874 58.767 58.000 -0.179 0.000 1.348 179 F CB -0.236 38.552 39.000 -0.354 0.000 1.040 179 F HN 0.085 nan 8.300 nan 0.000 0.509 180 L N -0.547 120.826 121.223 0.252 0.000 2.362 180 L HA -0.170 4.169 4.340 -0.001 0.000 0.219 180 L C 2.046 179.207 176.870 0.485 0.000 1.134 180 L CA 1.017 56.063 54.840 0.343 0.000 0.807 180 L CB -0.763 41.466 42.059 0.284 0.000 0.927 180 L HN 0.193 nan 8.230 nan 0.000 0.447 181 E N 0.035 120.476 120.200 0.401 0.000 2.204 181 E HA -0.181 4.169 4.350 -0.001 0.000 0.195 181 E C 1.740 178.473 176.600 0.220 0.000 0.990 181 E CA 1.735 58.320 56.400 0.308 0.000 0.821 181 E CB 0.031 29.876 29.700 0.242 0.000 0.750 181 E HN 0.575 nan 8.360 nan 0.000 0.477 182 T N -1.520 113.189 114.554 0.258 0.000 3.054 182 T HA 0.172 4.522 4.350 -0.001 0.000 0.255 182 T C 0.355 175.175 174.700 0.200 0.000 1.035 182 T CA -0.462 61.761 62.100 0.205 0.000 0.941 182 T CB 0.083 69.089 68.868 0.231 0.000 1.026 182 T HN -0.104 nan 8.240 nan 0.000 0.533 183 L N 3.664 125.031 121.223 0.240 0.000 2.361 183 L HA 0.441 4.780 4.340 -0.001 0.000 0.278 183 L C -2.444 174.546 176.870 0.201 0.000 1.113 183 L CA -1.969 53.002 54.840 0.219 0.000 0.849 183 L CB 0.288 42.502 42.059 0.260 0.000 1.155 183 L HN -0.063 nan 8.230 nan 0.000 0.452 184 P HA -0.022 nan 4.420 nan 0.000 0.266 184 P C 1.028 178.422 177.300 0.156 0.000 1.193 184 P CA -0.276 62.897 63.100 0.122 0.000 0.770 184 P CB 0.553 32.307 31.700 0.090 0.000 0.836 185 V N 3.111 123.099 119.914 0.124 0.000 2.278 185 V HA -0.295 3.825 4.120 -0.001 0.000 0.251 185 V C 2.478 178.672 176.094 0.166 0.000 1.062 185 V CA 2.282 64.663 62.300 0.135 0.000 1.038 185 V CB -0.952 30.913 31.823 0.071 0.000 0.646 185 V HN 0.662 nan 8.190 nan 0.000 0.447 186 R N -0.319 120.252 120.500 0.118 0.000 2.120 186 R HA -0.169 4.171 4.340 -0.001 0.000 0.234 186 R C 2.228 178.600 176.300 0.119 0.000 1.123 186 R CA 1.498 57.661 56.100 0.105 0.000 0.975 186 R CB -0.084 30.258 30.300 0.069 0.000 0.866 186 R HN 0.551 nan 8.270 nan 0.000 0.446 187 E N -0.050 120.227 120.200 0.128 0.000 2.112 187 E HA -0.169 4.181 4.350 -0.001 0.000 0.190 187 E C 1.658 178.330 176.600 0.120 0.000 0.979 187 E CA 0.721 57.182 56.400 0.101 0.000 0.814 187 E CB -0.415 29.336 29.700 0.084 0.000 0.762 187 E HN 0.297 nan 8.360 nan 0.000 0.460 188 F N 1.878 121.868 119.950 0.067 0.000 2.095 188 F HA -0.198 4.328 4.527 -0.001 0.000 0.298 188 F C 2.207 178.039 175.800 0.052 0.000 1.104 188 F CA 1.327 59.368 58.000 0.069 0.000 1.232 188 F CB -0.301 38.774 39.000 0.126 0.000 0.987 188 F HN -0.110 nan 8.300 nan 0.000 0.475 189 I N 0.233 121.020 120.570 0.362 0.000 2.208 189 I HA -0.362 3.807 4.170 -0.001 0.000 0.245 189 I C 2.262 178.425 176.117 0.075 0.000 1.097 189 I CA 1.754 63.203 61.300 0.248 0.000 1.363 189 I CB -0.747 37.379 38.000 0.209 0.000 1.051 189 I HN 0.237 nan 8.210 nan 0.000 0.413 190 N N 1.338 120.068 118.700 0.051 0.000 2.061 190 N HA -0.177 4.563 4.740 -0.001 0.000 0.193 190 N C 1.881 177.363 175.510 -0.046 0.000 1.030 190 N CA 2.014 55.066 53.050 0.002 0.000 0.856 190 N CB -0.500 37.998 38.487 0.019 0.000 1.023 190 N HN 0.322 nan 8.380 nan 0.000 0.424 191 G N -0.131 108.611 108.800 -0.097 0.000 2.432 191 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.219 191 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.219 191 G C 1.392 176.173 174.900 -0.198 0.000 1.135 191 G CA 0.649 45.654 45.100 -0.159 0.000 0.767 191 G HN 0.228 nan 8.290 nan 0.000 0.550 192 M N 1.245 120.704 119.600 -0.236 0.000 2.267 192 M HA 0.004 4.483 4.480 -0.001 0.000 0.263 192 M C 2.929 179.101 176.300 -0.214 0.000 1.063 192 M CA 1.033 56.163 55.300 -0.283 0.000 1.090 192 M CB -1.107 31.307 32.600 -0.310 0.000 1.392 192 M HN 0.338 nan 8.290 nan 0.000 0.422 193 A N 0.302 123.044 122.820 -0.131 0.000 1.883 193 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 193 A C 2.079 179.626 177.584 -0.060 0.000 1.186 193 A CA 1.532 53.508 52.037 -0.102 0.000 0.624 193 A CB -0.489 18.439 19.000 -0.121 0.000 0.822 193 A HN 0.457 nan 8.150 nan 0.000 0.444 194 E N -0.182 119.996 120.200 -0.038 0.000 2.150 194 E HA -0.087 4.262 4.350 -0.001 0.000 0.193 194 E C 2.185 178.792 176.600 0.011 0.000 0.985 194 E CA 1.142 57.562 56.400 0.033 0.000 0.814 194 E CB -0.500 29.234 29.700 0.057 0.000 0.752 194 E HN 0.430 nan 8.360 nan 0.000 0.466 195 V N 1.795 121.667 119.914 -0.070 0.000 2.295 195 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 195 V C 2.433 178.487 176.094 -0.067 0.000 1.049 195 V CA 1.428 63.674 62.300 -0.091 0.000 1.024 195 V CB -0.451 31.260 31.823 -0.186 0.000 0.648 195 V HN 0.189 nan 8.190 nan 0.000 0.447 196 I N -0.090 120.416 120.570 -0.105 0.000 2.163 196 I HA -0.292 3.877 4.170 -0.001 0.000 0.243 196 I C 2.633 178.851 176.117 0.169 0.000 1.085 196 I CA 1.997 63.263 61.300 -0.057 0.000 1.347 196 I CB -0.505 37.433 38.000 -0.103 0.000 1.044 196 I HN 0.303 nan 8.210 nan 0.000 0.408 197 K N 0.771 121.298 120.400 0.212 0.000 2.032 197 K HA -0.211 4.109 4.320 -0.001 0.000 0.209 197 K C 2.030 178.813 176.600 0.305 0.000 1.048 197 K CA 2.225 58.754 56.287 0.403 0.000 0.927 197 K CB -0.184 32.503 32.500 0.310 0.000 0.712 197 K HN 0.255 nan 8.250 nan 0.000 0.441 198 T N 0.718 115.382 114.554 0.182 0.000 2.788 198 T HA -0.095 4.254 4.350 -0.001 0.000 0.268 198 T C 1.850 176.577 174.700 0.045 0.000 1.044 198 T CA 1.268 63.450 62.100 0.137 0.000 1.139 198 T CB -0.212 68.729 68.868 0.122 0.000 0.867 198 T HN 0.434 nan 8.240 nan 0.000 0.454 199 A N 1.362 124.223 122.820 0.069 0.000 1.897 199 A HA 0.307 4.626 4.320 -0.001 0.000 0.215 199 A C 2.630 180.283 177.584 0.115 0.000 1.181 199 A CA 1.484 53.557 52.037 0.061 0.000 0.620 199 A CB -0.988 18.067 19.000 0.090 0.000 0.821 199 A HN 0.485 nan 8.150 nan 0.000 0.443 200 A N 0.521 123.476 122.820 0.224 0.000 2.019 200 A HA -0.045 4.275 4.320 -0.001 0.000 0.219 200 A C 1.966 179.416 177.584 -0.223 0.000 1.164 200 A CA 1.418 53.475 52.037 0.033 0.000 0.644 200 A CB -0.776 18.264 19.000 0.067 0.000 0.805 200 A HN 0.968 nan 8.150 nan 0.000 0.449 201 I N -3.117 117.363 120.570 -0.150 0.000 3.793 201 I HA 0.104 4.274 4.170 -0.001 0.000 0.315 201 I C 1.418 177.446 176.117 -0.148 0.000 1.275 201 I CA 1.154 62.354 61.300 -0.167 0.000 1.214 201 I CB 0.254 38.238 38.000 -0.028 0.000 1.018 201 I HN 0.234 nan 8.210 nan 0.000 0.439 202 S N -0.845 114.722 115.700 -0.223 0.000 2.769 202 S HA 0.236 4.706 4.470 -0.001 0.000 0.258 202 S C 0.673 175.145 174.600 -0.214 0.000 1.080 202 S CA 0.104 58.106 58.200 -0.329 0.000 0.943 202 S CB 0.431 63.080 63.200 -0.918 0.000 0.893 202 S HN 0.351 nan 8.310 nan 0.000 0.490 203 S N 0.833 116.448 115.700 -0.141 0.000 2.626 203 S HA 0.405 4.874 4.470 -0.001 0.000 0.275 203 S C 0.071 174.665 174.600 -0.010 0.000 1.175 203 S CA -0.215 57.938 58.200 -0.078 0.000 0.982 203 S CB 1.904 65.058 63.200 -0.078 0.000 1.093 203 S HN 0.291 nan 8.310 nan 0.000 0.472 204 E N 3.771 123.956 120.200 -0.024 0.000 2.110 204 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 204 E C 1.244 177.888 176.600 0.074 0.000 0.988 204 E CA 2.167 58.571 56.400 0.007 0.000 0.804 204 E CB -0.093 29.586 29.700 -0.034 0.000 0.745 204 E HN 0.816 nan 8.360 nan 0.000 0.458 205 E N -0.138 120.084 120.200 0.038 0.000 2.110 205 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 205 E C 2.010 178.646 176.600 0.061 0.000 0.988 205 E CA 1.274 57.700 56.400 0.043 0.000 0.804 205 E CB -0.095 29.615 29.700 0.016 0.000 0.745 205 E HN 0.284 nan 8.360 nan 0.000 0.458 206 E N 0.554 120.786 120.200 0.052 0.000 2.107 206 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 206 E C 1.598 178.244 176.600 0.076 0.000 0.982 206 E CA 0.652 57.077 56.400 0.041 0.000 0.809 206 E CB -0.233 29.471 29.700 0.008 0.000 0.756 206 E HN 0.195 nan 8.360 nan 0.000 0.459 207 F N 0.640 120.581 119.950 -0.015 0.000 2.102 207 F HA -0.188 4.338 4.527 -0.001 0.000 0.298 207 F C 2.169 177.989 175.800 0.034 0.000 1.105 207 F CA 1.973 59.978 58.000 0.009 0.000 1.239 207 F CB -0.644 38.355 39.000 -0.002 0.000 0.991 207 F HN 0.002 nan 8.300 nan 0.000 0.474 208 T N 0.416 115.129 114.554 0.264 0.000 2.720 208 T HA -0.214 4.135 4.350 -0.001 0.000 0.268 208 T C 2.193 176.939 174.700 0.076 0.000 1.037 208 T CA 1.397 63.598 62.100 0.167 0.000 1.144 208 T CB -0.836 68.108 68.868 0.125 0.000 0.864 208 T HN 0.369 nan 8.240 nan 0.000 0.444 209 A N 1.078 123.929 122.820 0.052 0.000 1.940 209 A HA -0.016 4.303 4.320 -0.001 0.000 0.219 209 A C 2.293 179.895 177.584 0.031 0.000 1.176 209 A CA 1.244 53.302 52.037 0.035 0.000 0.631 209 A CB -0.832 18.185 19.000 0.028 0.000 0.814 209 A HN 0.487 nan 8.150 nan 0.000 0.446 210 L N -0.950 120.266 121.223 -0.011 0.000 2.056 210 L HA -0.199 4.141 4.340 -0.001 0.000 0.207 210 L C 2.605 179.532 176.870 0.094 0.000 1.078 210 L CA 1.617 56.464 54.840 0.012 0.000 0.749 210 L CB -0.512 41.435 42.059 -0.187 0.000 0.901 210 L HN 0.462 nan 8.230 nan 0.000 0.433 211 E N 0.009 120.202 120.200 -0.012 0.000 2.051 211 E HA -0.242 4.108 4.350 -0.001 0.000 0.192 211 E C 2.107 178.717 176.600 0.017 0.000 0.991 211 E CA 1.342 57.753 56.400 0.020 0.000 0.799 211 E CB -0.023 29.713 29.700 0.059 0.000 0.748 211 E HN 0.491 nan 8.360 nan 0.000 0.449 212 E N 0.424 120.641 120.200 0.030 0.000 2.153 212 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 212 E C 1.551 178.156 176.600 0.010 0.000 0.988 212 E CA 0.895 57.306 56.400 0.019 0.000 0.811 212 E CB -0.114 29.603 29.700 0.027 0.000 0.746 212 E HN 0.284 nan 8.360 nan 0.000 0.466 213 N N 0.156 118.878 118.700 0.037 0.000 2.446 213 N HA 0.000 4.740 4.740 -0.001 0.000 0.179 213 N C 1.684 177.186 175.510 -0.013 0.000 1.054 213 N CA 0.259 53.339 53.050 0.049 0.000 0.905 213 N CB 0.109 38.668 38.487 0.120 0.000 0.973 213 N HN 0.075 nan 8.380 nan 0.000 0.448 214 A N 1.370 124.093 122.820 -0.161 0.000 1.869 214 A HA -0.283 4.036 4.320 -0.001 0.000 0.218 214 A C 2.105 179.474 177.584 -0.357 0.000 1.203 214 A CA 2.087 53.758 52.037 -0.611 0.000 0.638 214 A CB -1.092 17.424 19.000 -0.806 0.000 0.831 214 A HN 0.280 nan 8.150 nan 0.000 0.450 215 E N -0.823 119.254 120.200 -0.206 0.000 2.070 215 E HA -0.196 4.153 4.350 -0.001 0.000 0.197 215 E C 2.270 178.822 176.600 -0.081 0.000 1.004 215 E CA 2.257 58.581 56.400 -0.127 0.000 0.805 215 E CB -1.156 28.496 29.700 -0.081 0.000 0.744 215 E HN 0.816 nan 8.360 nan 0.000 0.451 216 T N 0.593 115.119 114.554 -0.048 0.000 2.684 216 T HA -0.085 4.264 4.350 -0.001 0.000 0.267 216 T C 2.014 176.719 174.700 0.008 0.000 1.036 216 T CA 1.686 63.779 62.100 -0.011 0.000 1.148 216 T CB -0.410 68.466 68.868 0.013 0.000 0.863 216 T HN 0.324 nan 8.240 nan 0.000 0.436 217 I N 0.611 121.197 120.570 0.027 0.000 2.179 217 I HA -0.164 4.005 4.170 -0.001 0.000 0.242 217 I C 2.730 178.848 176.117 0.002 0.000 1.088 217 I CA 0.723 62.068 61.300 0.074 0.000 1.357 217 I CB -0.492 37.641 38.000 0.221 0.000 1.051 217 I HN 0.124 nan 8.210 nan 0.000 0.409 218 L N 0.785 121.988 121.223 -0.033 0.000 2.079 218 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 218 L C 2.906 179.742 176.870 -0.056 0.000 1.081 218 L CA 2.408 57.218 54.840 -0.050 0.000 0.752 218 L CB -0.921 41.087 42.059 -0.085 0.000 0.896 218 L HN 0.463 nan 8.230 nan 0.000 0.433 219 K N -1.028 119.343 120.400 -0.048 0.000 2.097 219 K HA -0.019 4.301 4.320 -0.001 0.000 0.205 219 K C 2.244 178.813 176.600 -0.052 0.000 1.050 219 K CA 1.452 57.713 56.287 -0.044 0.000 0.938 219 K CB -0.896 31.583 32.500 -0.035 0.000 0.718 219 K HN 0.764 nan 8.250 nan 0.000 0.442 220 A N 0.252 123.050 122.820 -0.035 0.000 1.898 220 A HA -0.011 4.308 4.320 -0.001 0.000 0.216 220 A C 2.427 179.933 177.584 -0.130 0.000 1.181 220 A CA 1.824 53.833 52.037 -0.047 0.000 0.620 220 A CB -0.652 18.401 19.000 0.089 0.000 0.819 220 A HN 0.327 nan 8.150 nan 0.000 0.442 221 V N 0.072 119.920 119.914 -0.111 0.000 2.358 221 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 221 V C 2.448 178.467 176.094 -0.126 0.000 1.047 221 V CA 2.121 64.312 62.300 -0.182 0.000 1.035 221 V CB -0.742 30.862 31.823 -0.366 0.000 0.658 221 V HN 0.524 nan 8.190 nan 0.000 0.452 222 R N -0.426 120.022 120.500 -0.087 0.000 2.297 222 R HA 0.088 4.428 4.340 -0.001 0.000 0.197 222 R C 1.453 177.715 176.300 -0.064 0.000 0.943 222 R CA -0.190 55.876 56.100 -0.057 0.000 1.038 222 R CB -0.050 30.229 30.300 -0.036 0.000 0.957 222 R HN 0.485 nan 8.270 nan 0.000 0.484 232 F N -1.858 118.106 119.950 0.023 0.000 2.935 232 F HA -0.286 4.241 4.527 -0.001 0.000 0.317 232 F C 1.766 177.580 175.800 0.023 0.000 0.699 232 F CA 1.425 59.445 58.000 0.034 0.000 1.127 232 F CB -2.207 36.844 39.000 0.085 0.000 1.491 232 F HN 0.891 nan 8.300 nan 0.000 0.337 233 E N 0.765 121.035 120.200 0.116 0.000 2.077 233 E HA 0.056 4.406 4.350 -0.001 0.000 0.193 233 E C 2.406 179.038 176.600 0.054 0.000 0.989 233 E CA 1.474 57.908 56.400 0.057 0.000 0.800 233 E CB -1.078 28.628 29.700 0.009 0.000 0.746 233 E HN 0.652 nan 8.360 nan 0.000 0.452 234 G N -1.485 107.347 108.800 0.054 0.000 2.920 234 G HA2 0.129 4.089 3.960 -0.001 0.000 0.208 234 G HA3 0.129 4.089 3.960 -0.001 0.000 0.208 234 G C 1.337 176.277 174.900 0.067 0.000 1.159 234 G CA 1.233 46.359 45.100 0.044 0.000 0.784 234 G HN 0.459 nan 8.290 nan 0.000 0.535 235 T N -0.804 113.818 114.554 0.113 0.000 3.111 235 T HA 0.350 4.699 4.350 -0.001 0.000 0.284 235 T C 2.100 176.865 174.700 0.108 0.000 0.983 235 T CA 1.038 63.210 62.100 0.119 0.000 0.900 235 T CB 0.180 69.151 68.868 0.173 0.000 1.132 235 T HN 0.434 nan 8.240 nan 0.000 0.531 236 E N 1.277 121.538 120.200 0.100 0.000 2.097 236 E HA -0.190 4.159 4.350 -0.001 0.000 0.196 236 E C 1.941 178.569 176.600 0.048 0.000 1.000 236 E CA 2.050 58.496 56.400 0.077 0.000 0.804 236 E CB -0.916 28.811 29.700 0.046 0.000 0.740 236 E HN 0.680 nan 8.360 nan 0.000 0.454 237 E N -0.720 119.503 120.200 0.038 0.000 2.072 237 E HA 0.045 4.395 4.350 -0.001 0.000 0.190 237 E C 2.550 179.169 176.600 0.032 0.000 0.982 237 E CA 1.345 57.763 56.400 0.029 0.000 0.803 237 E CB -1.272 28.442 29.700 0.022 0.000 0.755 237 E HN 1.005 nan 8.360 nan 0.000 0.453 238 I N 0.645 121.239 120.570 0.040 0.000 2.226 238 I HA 0.023 4.192 4.170 -0.001 0.000 0.245 238 I C 2.549 178.691 176.117 0.042 0.000 1.100 238 I CA 1.989 63.315 61.300 0.043 0.000 1.374 238 I CB -1.157 36.877 38.000 0.056 0.000 1.057 238 I HN 0.262 nan 8.210 nan 0.000 0.413 239 L N 0.729 121.978 121.223 0.043 0.000 2.012 239 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 239 L C 2.721 179.596 176.870 0.008 0.000 1.073 239 L CA 2.818 57.671 54.840 0.022 0.000 0.748 239 L CB -0.973 41.069 42.059 -0.028 0.000 0.891 239 L HN 0.413 nan 8.230 nan 0.000 0.431 240 K N -0.737 119.674 120.400 0.019 0.000 2.032 240 K HA -0.097 4.223 4.320 -0.001 0.000 0.209 240 K C 2.214 178.823 176.600 0.014 0.000 1.048 240 K CA 1.213 57.512 56.287 0.021 0.000 0.927 240 K CB -0.917 31.602 32.500 0.032 0.000 0.712 240 K HN 0.674 nan 8.250 nan 0.000 0.441 241 A N 1.167 123.997 122.820 0.016 0.000 1.933 241 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 241 A C 2.226 179.813 177.584 0.006 0.000 1.175 241 A CA 1.537 53.582 52.037 0.012 0.000 0.628 241 A CB -0.445 18.564 19.000 0.015 0.000 0.814 241 A HN 0.408 nan 8.150 nan 0.000 0.444 242 R N -0.341 120.161 120.500 0.003 0.000 2.115 242 R HA 0.071 4.411 4.340 -0.001 0.000 0.226 242 R C 1.930 178.213 176.300 -0.027 0.000 1.100 242 R CA 1.085 57.177 56.100 -0.013 0.000 0.980 242 R CB -0.745 29.547 30.300 -0.015 0.000 0.875 242 R HN 0.619 nan 8.270 nan 0.000 0.445 243 I N 0.576 121.129 120.570 -0.028 0.000 2.233 243 I HA -0.238 3.932 4.170 -0.001 0.000 0.243 243 I C 1.961 178.069 176.117 -0.014 0.000 1.093 243 I CA 0.791 62.069 61.300 -0.037 0.000 1.380 243 I CB -0.222 37.754 38.000 -0.040 0.000 1.067 243 I HN 0.003 nan 8.210 nan 0.000 0.413 244 L N 0.870 122.092 121.223 -0.002 0.000 2.083 244 L HA -0.158 4.182 4.340 -0.001 0.000 0.209 244 L C 2.663 179.542 176.870 0.016 0.000 1.083 244 L CA 1.992 56.836 54.840 0.008 0.000 0.752 244 L CB -1.279 40.787 42.059 0.011 0.000 0.899 244 L HN 0.197 nan 8.230 nan 0.000 0.433 245 A N -2.076 120.751 122.820 0.012 0.000 1.972 245 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 245 A C 2.617 180.227 177.584 0.044 0.000 1.169 245 A CA 1.909 53.959 52.037 0.021 0.000 0.635 245 A CB -0.690 18.312 19.000 0.004 0.000 0.810 245 A HN 0.419 nan 8.150 nan 0.000 0.446 246 S N -0.629 115.088 115.700 0.028 0.000 2.357 246 S HA 0.064 4.533 4.470 -0.001 0.000 0.221 246 S C 2.230 176.870 174.600 0.067 0.000 1.031 246 S CA 1.355 59.584 58.200 0.048 0.000 0.982 246 S CB -0.469 62.734 63.200 0.006 0.000 0.853 246 S HN 0.778 nan 8.310 nan 0.000 0.458 247 A N 1.816 124.656 122.820 0.035 0.000 1.902 247 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 247 A C 2.242 179.853 177.584 0.044 0.000 1.181 247 A CA 1.439 53.492 52.037 0.027 0.000 0.623 247 A CB -0.615 18.389 19.000 0.006 0.000 0.818 247 A HN 0.604 nan 8.150 nan 0.000 0.443 248 R N -1.940 118.594 120.500 0.056 0.000 2.092 248 R HA -0.133 4.207 4.340 -0.001 0.000 0.231 248 R C 2.257 178.627 176.300 0.117 0.000 1.119 248 R CA 1.524 57.665 56.100 0.068 0.000 0.970 248 R CB -0.465 29.867 30.300 0.054 0.000 0.864 248 R HN 0.780 nan 8.270 nan 0.000 0.440 249 H N 1.148 120.250 119.070 0.054 0.000 2.326 249 H HA -0.071 4.485 4.556 -0.001 0.000 0.301 249 H C 2.035 177.453 175.328 0.151 0.000 1.081 249 H CA 1.866 57.974 56.048 0.100 0.000 1.334 249 H CB 0.108 29.910 29.762 0.067 0.000 1.385 249 H HN -0.024 nan 8.280 nan 0.000 0.504 250 K N -0.183 120.266 120.400 0.081 0.000 2.063 250 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 250 K C 2.277 178.845 176.600 -0.053 0.000 1.048 250 K CA 1.252 57.535 56.287 -0.008 0.000 0.928 250 K CB -0.312 32.203 32.500 0.024 0.000 0.713 250 K HN 0.348 nan 8.250 nan 0.000 0.442 251 A N 0.426 123.238 122.820 -0.014 0.000 1.902 251 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 251 A C 2.042 179.603 177.584 -0.039 0.000 1.181 251 A CA 1.578 53.599 52.037 -0.026 0.000 0.623 251 A CB -0.934 18.064 19.000 -0.003 0.000 0.818 251 A HN 0.632 nan 8.150 nan 0.000 0.443 252 Y N 0.886 121.106 120.300 -0.134 0.000 2.081 252 Y HA -0.234 4.315 4.550 -0.001 0.000 0.280 252 Y C 2.216 178.014 175.900 -0.170 0.000 1.163 252 Y CA 2.191 60.203 58.100 -0.146 0.000 1.135 252 Y CB -0.708 37.646 38.460 -0.178 0.000 0.970 252 Y HN 0.046 nan 8.280 nan 0.000 0.498 253 V N -0.409 119.168 119.914 -0.562 0.000 2.295 253 V HA -0.308 3.812 4.120 -0.001 0.000 0.246 253 V C 2.467 178.339 176.094 -0.369 0.000 1.049 253 V CA 1.801 63.744 62.300 -0.594 0.000 1.024 253 V CB -0.950 30.677 31.823 -0.327 0.000 0.648 253 V HN 0.414 nan 8.190 nan 0.000 0.447 254 V N -0.102 119.673 119.914 -0.232 0.000 2.343 254 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 254 V C 2.556 178.555 176.094 -0.159 0.000 1.051 254 V CA 2.328 64.536 62.300 -0.154 0.000 1.036 254 V CB -0.681 31.082 31.823 -0.100 0.000 0.654 254 V HN 0.565 nan 8.190 nan 0.000 0.451 255 S N 0.258 115.854 115.700 -0.174 0.000 2.399 255 S HA -0.157 4.313 4.470 -0.001 0.000 0.231 255 S C 2.115 176.617 174.600 -0.163 0.000 1.022 255 S CA 1.395 59.511 58.200 -0.139 0.000 0.983 255 S CB -0.400 62.734 63.200 -0.108 0.000 0.803 255 S HN 0.664 nan 8.310 nan 0.000 0.480 256 A N 0.340 123.002 122.820 -0.264 0.000 2.016 256 A HA 0.065 4.385 4.320 -0.001 0.000 0.217 256 A C 0.992 178.476 177.584 -0.167 0.000 1.162 256 A CA 1.065 52.959 52.037 -0.239 0.000 0.662 256 A CB 0.062 18.822 19.000 -0.400 0.000 0.812 256 A HN 0.369 nan 8.150 nan 0.000 0.450 257 D N -1.459 118.844 120.400 -0.162 0.000 2.846 257 D HA 0.145 4.785 4.640 -0.001 0.000 0.279 257 D C 0.609 176.858 176.300 -0.085 0.000 1.222 257 D CA -0.284 53.652 54.000 -0.107 0.000 0.769 257 D CB 0.049 40.786 40.800 -0.104 0.000 1.299 257 D HN 0.317 nan 8.370 nan 0.000 0.537 258 E N 0.812 120.969 120.200 -0.071 0.000 2.070 258 E HA -0.162 4.188 4.350 -0.001 0.000 0.197 258 E C 0.820 177.401 176.600 -0.032 0.000 1.004 258 E CA 0.972 57.341 56.400 -0.051 0.000 0.805 258 E CB 0.341 30.018 29.700 -0.038 0.000 0.744 258 E HN 0.272 nan 8.360 nan 0.000 0.451 259 R N 0.324 120.809 120.500 -0.025 0.000 2.586 259 R HA 0.088 4.427 4.340 -0.001 0.000 0.306 259 R C -0.518 175.771 176.300 -0.017 0.000 1.079 259 R CA 0.100 56.192 56.100 -0.013 0.000 1.083 259 R CB 0.202 30.501 30.300 -0.002 0.000 1.306 259 R HN 0.198 nan 8.270 nan 0.000 0.567 260 E N -0.075 120.109 120.200 -0.026 0.000 2.252 260 E HA -0.188 4.162 4.350 -0.001 0.000 0.199 260 E C 0.538 177.129 176.600 -0.016 0.000 1.352 260 E CA 0.261 56.648 56.400 -0.022 0.000 0.682 260 E CB -0.946 28.745 29.700 -0.016 0.000 1.142 260 E HN 0.636 nan 8.360 nan 0.000 0.367 261 G N 0.152 108.940 108.800 -0.020 0.000 2.744 261 G HA2 0.391 4.351 3.960 -0.001 0.000 0.211 261 G HA3 0.391 4.351 3.960 -0.001 0.000 0.211 261 G C 0.823 175.715 174.900 -0.013 0.000 1.146 261 G CA 0.799 45.890 45.100 -0.015 0.000 0.787 261 G HN 0.642 nan 8.290 nan 0.000 0.534 262 G N -0.070 108.720 108.800 -0.017 0.000 3.645 262 G HA2 0.083 4.043 3.960 -0.001 0.000 0.122 262 G HA3 0.083 4.043 3.960 -0.001 0.000 0.122 262 G C 1.006 175.899 174.900 -0.012 0.000 1.252 262 G CA 0.433 45.526 45.100 -0.012 0.000 1.225 262 G HN 0.149 nan 8.290 nan 0.000 0.541 263 L N 1.509 122.716 121.223 -0.028 0.000 2.081 263 L HA 0.123 4.462 4.340 -0.001 0.000 0.212 263 L C 2.623 179.475 176.870 -0.029 0.000 1.080 263 L CA 2.549 57.372 54.840 -0.029 0.000 0.754 263 L CB -0.329 41.688 42.059 -0.069 0.000 0.893 263 L HN 0.371 nan 8.230 nan 0.000 0.433 264 R N -0.509 119.963 120.500 -0.047 0.000 2.193 264 R HA -0.167 4.173 4.340 -0.001 0.000 0.229 264 R C 1.972 178.264 176.300 -0.013 0.000 1.110 264 R CA 1.422 57.497 56.100 -0.043 0.000 0.988 264 R CB -0.382 29.886 30.300 -0.052 0.000 0.871 264 R HN 0.621 nan 8.270 nan 0.000 0.458 265 N N 0.231 118.932 118.700 0.003 0.000 2.184 265 N HA -0.213 4.527 4.740 -0.001 0.000 0.190 265 N C 1.530 177.068 175.510 0.046 0.000 1.011 265 N CA 1.235 54.299 53.050 0.024 0.000 0.867 265 N CB -0.140 38.371 38.487 0.039 0.000 0.993 265 N HN 0.234 nan 8.380 nan 0.000 0.433 266 L N 0.749 122.005 121.223 0.055 0.000 2.191 266 L HA -0.144 4.195 4.340 -0.001 0.000 0.212 266 L C 1.832 178.772 176.870 0.116 0.000 1.103 266 L CA 0.721 55.618 54.840 0.095 0.000 0.769 266 L CB -0.410 41.707 42.059 0.097 0.000 0.908 266 L HN 0.274 nan 8.230 nan 0.000 0.438 267 L N -0.546 120.711 121.223 0.058 0.000 2.456 267 L HA -0.127 4.213 4.340 -0.001 0.000 0.224 267 L C 1.720 178.526 176.870 -0.106 0.000 1.148 267 L CA 0.758 55.612 54.840 0.024 0.000 0.825 267 L CB -0.536 41.514 42.059 -0.014 0.000 0.937 267 L HN 0.385 nan 8.230 nan 0.000 0.450 268 N N -0.701 117.949 118.700 -0.083 0.000 2.314 268 N HA -0.055 4.684 4.740 -0.001 0.000 0.200 268 N C 0.024 175.580 175.510 0.077 0.000 1.135 268 N CA -0.377 52.552 53.050 -0.202 0.000 0.835 268 N CB 0.286 38.736 38.487 -0.061 0.000 0.989 268 N HN 0.193 nan 8.380 nan 0.000 0.478 269 W N 1.155 122.466 121.300 0.018 0.000 2.347 269 W HA 0.100 4.760 4.660 -0.001 0.000 0.333 269 W C 1.299 177.930 176.519 0.187 0.000 1.383 269 W CA 1.551 58.948 57.345 0.087 0.000 1.283 269 W CB -0.070 29.433 29.460 0.071 0.000 1.253 269 W HN 0.295 nan 8.180 nan 0.000 0.563 270 G N 3.498 111.989 108.800 -0.515 0.000 2.217 270 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.246 270 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.246 270 G C 0.735 175.446 174.900 -0.315 0.000 0.990 270 G CA 0.538 45.275 45.100 -0.605 0.000 0.627 270 G HN 0.687 nan 8.290 nan 0.000 0.522 271 H N 0.499 119.399 119.070 -0.284 0.000 2.592 271 H HA 0.371 4.926 4.556 -0.001 0.000 0.265 271 H C 2.587 177.805 175.328 -0.182 0.000 0.955 271 H CA 1.286 57.132 56.048 -0.337 0.000 1.175 271 H CB 0.399 29.946 29.762 -0.358 0.000 1.433 271 H HN 0.414 nan 8.280 nan 0.000 0.537 272 S N -0.043 115.669 115.700 0.019 0.000 2.357 272 S HA -0.049 4.421 4.470 -0.001 0.000 0.221 272 S C 2.072 176.682 174.600 0.016 0.000 1.031 272 S CA 0.986 59.215 58.200 0.049 0.000 0.982 272 S CB 0.040 63.270 63.200 0.051 0.000 0.853 272 S HN 0.316 nan 8.310 nan 0.000 0.458 273 I N 1.524 122.070 120.570 -0.040 0.000 2.406 273 I HA -0.011 4.159 4.170 -0.001 0.000 0.249 273 I C 2.677 178.744 176.117 -0.084 0.000 1.122 273 I CA 0.804 62.073 61.300 -0.052 0.000 1.431 273 I CB -0.797 37.159 38.000 -0.073 0.000 1.087 273 I HN 0.360 nan 8.210 nan 0.000 0.424 274 G N 0.060 108.756 108.800 -0.174 0.000 2.446 274 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.217 274 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.217 274 G C 1.444 176.267 174.900 -0.128 0.000 1.168 274 G CA 0.873 45.821 45.100 -0.254 0.000 0.771 274 G HN 0.433 nan 8.290 nan 0.000 0.551 275 H N 0.142 119.179 119.070 -0.055 0.000 2.423 275 H HA 0.156 4.712 4.556 -0.001 0.000 0.297 275 H C 2.871 178.204 175.328 0.010 0.000 1.075 275 H CA 0.461 56.516 56.048 0.011 0.000 1.342 275 H CB 0.222 30.026 29.762 0.070 0.000 1.395 275 H HN 0.443 nan 8.280 nan 0.000 0.530 276 A N 0.672 123.562 122.820 0.117 0.000 1.930 276 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 276 A C 2.260 179.878 177.584 0.057 0.000 1.175 276 A CA 0.996 53.081 52.037 0.080 0.000 0.627 276 A CB -0.414 18.621 19.000 0.059 0.000 0.815 276 A HN 0.310 nan 8.150 nan 0.000 0.443 277 I N -0.880 119.705 120.570 0.026 0.000 2.233 277 I HA -0.213 3.956 4.170 -0.001 0.000 0.243 277 I C 2.528 178.658 176.117 0.022 0.000 1.093 277 I CA 1.618 62.922 61.300 0.008 0.000 1.380 277 I CB -0.313 37.668 38.000 -0.032 0.000 1.067 277 I HN 0.466 nan 8.210 nan 0.000 0.413 278 E N 1.250 121.472 120.200 0.037 0.000 2.118 278 E HA -0.257 4.092 4.350 -0.001 0.000 0.195 278 E C 2.249 178.887 176.600 0.062 0.000 0.992 278 E CA 1.272 57.708 56.400 0.061 0.000 0.804 278 E CB -0.030 29.751 29.700 0.135 0.000 0.741 278 E HN 0.487 nan 8.360 nan 0.000 0.458 279 A N 0.586 123.447 122.820 0.068 0.000 1.978 279 A HA -0.182 4.138 4.320 -0.001 0.000 0.220 279 A C 2.039 179.650 177.584 0.044 0.000 1.170 279 A CA 1.296 53.365 52.037 0.053 0.000 0.636 279 A CB -0.435 18.602 19.000 0.062 0.000 0.810 279 A HN 0.322 nan 8.150 nan 0.000 0.448 280 I N -1.001 119.594 120.570 0.041 0.000 2.429 280 I HA -0.092 4.077 4.170 -0.001 0.000 0.247 280 I C 2.016 178.143 176.117 0.017 0.000 1.099 280 I CA 0.719 62.037 61.300 0.030 0.000 1.422 280 I CB -0.205 37.814 38.000 0.032 0.000 1.112 280 I HN 0.207 nan 8.210 nan 0.000 0.430 281 L N -0.016 121.215 121.223 0.013 0.000 2.395 281 L HA -0.003 4.337 4.340 -0.001 0.000 0.218 281 L C 1.390 178.266 176.870 0.008 0.000 1.130 281 L CA 0.226 55.068 54.840 0.003 0.000 0.826 281 L CB -0.615 41.441 42.059 -0.005 0.000 0.941 281 L HN 0.225 nan 8.230 nan 0.000 0.451 282 T N 1.179 115.745 114.554 0.020 0.000 2.900 282 T HA 0.113 4.462 4.350 -0.001 0.000 0.307 282 T C -1.529 173.179 174.700 0.013 0.000 1.065 282 T CA -1.177 60.936 62.100 0.021 0.000 1.105 282 T CB 1.083 69.971 68.868 0.032 0.000 0.979 282 T HN 0.017 nan 8.240 nan 0.000 0.544 283 P HA 0.167 nan 4.420 nan 0.000 0.262 283 P C 0.582 177.888 177.300 0.010 0.000 1.304 283 P CA 0.150 63.258 63.100 0.013 0.000 0.859 283 P CB 0.396 32.102 31.700 0.009 0.000 1.310 284 Q N -0.294 119.510 119.800 0.006 0.000 2.119 284 Q HA 0.027 4.367 4.340 -0.001 0.000 0.201 284 Q C 0.868 176.871 176.000 0.004 0.000 0.972 284 Q CA 1.130 56.935 55.803 0.002 0.000 0.847 284 Q CB -0.106 28.630 28.738 -0.005 0.000 0.903 284 Q HN 0.248 nan 8.270 nan 0.000 0.433 285 I N 0.688 121.260 120.570 0.005 0.000 2.493 285 I HA 0.260 4.429 4.170 -0.001 0.000 0.298 285 I C -0.074 176.050 176.117 0.013 0.000 0.998 285 I CA -0.969 60.333 61.300 0.002 0.000 1.137 285 I CB 1.138 39.133 38.000 -0.009 0.000 1.310 285 I HN 0.076 nan 8.210 nan 0.000 0.445 286 L N 3.691 124.922 121.223 0.013 0.000 2.454 286 L HA 0.257 4.597 4.340 -0.001 0.000 0.256 286 L C 1.706 178.598 176.870 0.037 0.000 1.136 286 L CA -0.540 54.322 54.840 0.036 0.000 0.804 286 L CB 0.236 42.316 42.059 0.034 0.000 1.181 286 L HN 0.592 nan 8.230 nan 0.000 0.469 287 H N 1.123 120.180 119.070 -0.022 0.000 2.319 287 H HA -0.141 4.415 4.556 -0.001 0.000 0.299 287 H C 1.770 177.040 175.328 -0.097 0.000 1.092 287 H CA 2.095 58.120 56.048 -0.039 0.000 1.302 287 H CB -0.095 29.665 29.762 -0.004 0.000 1.373 287 H HN 0.755 nan 8.280 nan 0.000 0.497 288 G N -0.210 108.520 108.800 -0.115 0.000 2.402 288 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.216 288 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.216 288 G C 1.576 176.360 174.900 -0.194 0.000 1.162 288 G CA 0.776 45.761 45.100 -0.191 0.000 0.777 288 G HN 0.546 nan 8.290 nan 0.000 0.539 289 E N -0.449 119.682 120.200 -0.116 0.000 2.085 289 E HA -0.132 4.218 4.350 -0.001 0.000 0.194 289 E C 2.567 179.080 176.600 -0.145 0.000 0.994 289 E CA 1.105 57.447 56.400 -0.098 0.000 0.801 289 E CB -0.243 29.428 29.700 -0.048 0.000 0.743 289 E HN 0.424 nan 8.360 nan 0.000 0.453 290 C N 0.228 119.420 119.300 -0.181 0.000 2.440 290 C HA -0.057 4.402 4.460 -0.001 0.000 0.278 290 C C 2.705 177.501 174.990 -0.324 0.000 1.295 290 C CA 0.203 59.097 59.018 -0.206 0.000 1.738 290 C CB -0.526 27.114 27.740 -0.167 0.000 1.987 290 C HN 0.263 nan 8.230 nan 0.000 0.492 291 V N 1.332 120.951 119.914 -0.492 0.000 2.515 291 V HA -0.183 3.936 4.120 -0.001 0.000 0.250 291 V C 2.645 178.494 176.094 -0.409 0.000 1.058 291 V CA 2.041 63.978 62.300 -0.606 0.000 1.064 291 V CB -1.120 30.191 31.823 -0.854 0.000 0.675 291 V HN 0.600 nan 8.190 nan 0.000 0.461 292 A N 0.181 122.830 122.820 -0.285 0.000 1.877 292 A HA -0.165 4.154 4.320 -0.001 0.000 0.216 292 A C 2.144 179.615 177.584 -0.188 0.000 1.186 292 A CA 1.868 53.785 52.037 -0.200 0.000 0.620 292 A CB -0.504 18.426 19.000 -0.116 0.000 0.822 292 A HN 0.505 nan 8.150 nan 0.000 0.443 293 I N -0.187 120.282 120.570 -0.168 0.000 2.286 293 I HA -0.178 3.992 4.170 -0.001 0.000 0.248 293 I C 2.627 178.638 176.117 -0.176 0.000 1.115 293 I CA 1.083 62.302 61.300 -0.136 0.000 1.392 293 I CB -0.502 37.436 38.000 -0.105 0.000 1.065 293 I HN 0.383 nan 8.210 nan 0.000 0.418 294 G N 0.382 109.036 108.800 -0.244 0.000 2.422 294 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.218 294 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.218 294 G C 1.750 176.420 174.900 -0.382 0.000 1.140 294 G CA 0.372 45.305 45.100 -0.278 0.000 0.775 294 G HN 0.212 nan 8.290 nan 0.000 0.545 295 M N 0.014 119.312 119.600 -0.503 0.000 2.117 295 M HA -0.057 4.423 4.480 -0.001 0.000 0.262 295 M C 2.686 178.770 176.300 -0.359 0.000 1.065 295 M CA 0.944 55.770 55.300 -0.791 0.000 1.114 295 M CB -0.246 31.880 32.600 -0.790 0.000 1.361 295 M HN 0.121 nan 8.290 nan 0.000 0.408 296 V N 0.591 120.395 119.914 -0.183 0.000 2.295 296 V HA -0.288 3.831 4.120 -0.001 0.000 0.246 296 V C 2.179 178.254 176.094 -0.031 0.000 1.049 296 V CA 1.829 64.100 62.300 -0.048 0.000 1.024 296 V CB -0.673 31.130 31.823 -0.033 0.000 0.648 296 V HN 0.449 nan 8.190 nan 0.000 0.447 297 K N -0.233 120.125 120.400 -0.070 0.000 2.057 297 K HA -0.177 4.143 4.320 -0.001 0.000 0.207 297 K C 2.139 178.729 176.600 -0.017 0.000 1.049 297 K CA 1.637 57.897 56.287 -0.045 0.000 0.931 297 K CB -0.182 32.281 32.500 -0.062 0.000 0.714 297 K HN 0.551 nan 8.250 nan 0.000 0.440 298 E N 0.324 120.500 120.200 -0.040 0.000 2.152 298 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 298 E C 1.947 178.660 176.600 0.187 0.000 0.983 298 E CA 0.753 57.182 56.400 0.049 0.000 0.818 298 E CB 0.019 29.713 29.700 -0.009 0.000 0.758 298 E HN 0.308 nan 8.360 nan 0.000 0.467 299 A N 1.443 124.393 122.820 0.217 0.000 1.929 299 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 299 A C 1.860 179.524 177.584 0.133 0.000 1.176 299 A CA 1.074 53.268 52.037 0.263 0.000 0.628 299 A CB -0.258 18.927 19.000 0.309 0.000 0.816 299 A HN 0.128 nan 8.150 nan 0.000 0.444 300 E N -0.661 119.593 120.200 0.089 0.000 2.153 300 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 300 E C 1.870 178.515 176.600 0.075 0.000 0.988 300 E CA 1.137 57.576 56.400 0.064 0.000 0.811 300 E CB -0.217 29.503 29.700 0.033 0.000 0.746 300 E HN 0.538 nan 8.360 nan 0.000 0.466 301 L N 0.798 122.063 121.223 0.070 0.000 2.072 301 L HA -0.040 4.299 4.340 -0.001 0.000 0.205 301 L C 2.209 179.140 176.870 0.101 0.000 1.079 301 L CA 1.831 56.719 54.840 0.080 0.000 0.752 301 L CB -0.506 41.584 42.059 0.051 0.000 0.906 301 L HN 0.008 nan 8.230 nan 0.000 0.436 302 A N -0.280 122.585 122.820 0.074 0.000 1.933 302 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 302 A C 2.546 180.130 177.584 0.000 0.000 1.175 302 A CA 1.807 53.851 52.037 0.011 0.000 0.628 302 A CB -0.675 18.333 19.000 0.014 0.000 0.814 302 A HN 0.521 nan 8.150 nan 0.000 0.444 303 R N -1.274 119.250 120.500 0.039 0.000 2.073 303 R HA -0.225 4.114 4.340 -0.001 0.000 0.234 303 R C 2.188 178.510 176.300 0.037 0.000 1.134 303 R CA 1.980 58.097 56.100 0.029 0.000 0.952 303 R CB -0.507 29.819 30.300 0.043 0.000 0.850 303 R HN 0.751 nan 8.270 nan 0.000 0.433 304 H N 0.348 119.408 119.070 -0.017 0.000 2.352 304 H HA -0.091 4.464 4.556 -0.001 0.000 0.299 304 H C 1.642 176.952 175.328 -0.030 0.000 1.097 304 H CA 1.998 58.036 56.048 -0.018 0.000 1.311 304 H CB -0.167 29.588 29.762 -0.011 0.000 1.377 304 H HN 0.213 nan 8.280 nan 0.000 0.504 305 L N -0.594 120.574 121.223 -0.092 0.000 2.610 305 L HA 0.126 4.465 4.340 -0.001 0.000 0.232 305 L C 1.857 178.635 176.870 -0.154 0.000 1.149 305 L CA 0.570 55.318 54.840 -0.154 0.000 0.872 305 L CB -0.062 41.939 42.059 -0.096 0.000 0.992 305 L HN 0.706 nan 8.230 nan 0.000 0.447 306 G N 0.144 108.870 108.800 -0.123 0.000 2.184 306 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.264 306 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.264 306 G C 0.848 175.695 174.900 -0.088 0.000 0.975 306 G CA 0.595 45.639 45.100 -0.093 0.000 0.642 306 G HN 0.398 nan 8.290 nan 0.000 0.536 307 I N -0.909 119.583 120.570 -0.130 0.000 2.584 307 I HA 0.210 4.380 4.170 -0.001 0.000 0.255 307 I C 1.077 177.143 176.117 -0.084 0.000 1.145 307 I CA 0.517 61.722 61.300 -0.158 0.000 1.462 307 I CB 0.067 37.841 38.000 -0.378 0.000 1.102 307 I HN 0.217 nan 8.210 nan 0.000 0.433 308 L N 1.214 122.397 121.223 -0.066 0.000 2.329 308 L HA 0.485 4.825 4.340 -0.001 0.000 0.279 308 L C 0.328 177.181 176.870 -0.028 0.000 1.014 308 L CA -0.238 54.576 54.840 -0.043 0.000 0.814 308 L CB 0.997 43.040 42.059 -0.027 0.000 1.257 308 L HN -0.099 nan 8.230 nan 0.000 0.424 309 K N 2.583 122.965 120.400 -0.030 0.000 2.326 309 K HA 0.487 4.806 4.320 -0.001 0.000 0.275 309 K C 1.138 177.732 176.600 -0.010 0.000 1.018 309 K CA 0.187 56.462 56.287 -0.021 0.000 0.962 309 K CB 0.008 32.493 32.500 -0.025 0.000 0.953 309 K HN 0.973 nan 8.250 nan 0.000 0.475 310 G N 0.256 109.055 108.800 -0.002 0.000 2.475 310 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.220 310 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.220 310 G C 1.514 176.418 174.900 0.008 0.000 1.125 310 G CA 1.173 46.278 45.100 0.008 0.000 0.755 310 G HN 0.563 nan 8.290 nan 0.000 0.565 311 V N 1.197 121.110 119.914 -0.001 0.000 2.407 311 V HA -0.126 3.994 4.120 -0.001 0.000 0.248 311 V C 3.249 179.338 176.094 -0.008 0.000 1.055 311 V CA 1.998 64.297 62.300 -0.001 0.000 1.049 311 V CB -0.603 31.216 31.823 -0.007 0.000 0.662 311 V HN 0.498 nan 8.190 nan 0.000 0.455 312 A N -0.354 122.450 122.820 -0.027 0.000 1.897 312 A HA -0.114 4.205 4.320 -0.001 0.000 0.215 312 A C 2.347 179.921 177.584 -0.017 0.000 1.181 312 A CA 1.737 53.739 52.037 -0.059 0.000 0.620 312 A CB -0.555 18.393 19.000 -0.086 0.000 0.821 312 A HN 0.334 nan 8.150 nan 0.000 0.443 313 V N 0.119 120.043 119.914 0.018 0.000 2.407 313 V HA -0.220 3.900 4.120 -0.001 0.000 0.248 313 V C 2.713 178.847 176.094 0.067 0.000 1.055 313 V CA 2.317 64.652 62.300 0.058 0.000 1.049 313 V CB -0.824 31.032 31.823 0.056 0.000 0.662 313 V HN 0.539 nan 8.190 nan 0.000 0.455 314 S N -0.741 114.988 115.700 0.050 0.000 2.402 314 S HA -0.138 4.331 4.470 -0.001 0.000 0.229 314 S C 2.111 176.763 174.600 0.087 0.000 1.021 314 S CA 1.160 59.395 58.200 0.060 0.000 0.974 314 S CB -0.274 62.953 63.200 0.044 0.000 0.800 314 S HN 0.512 nan 8.310 nan 0.000 0.484 315 R N 0.409 120.962 120.500 0.088 0.000 2.092 315 R HA 0.081 4.421 4.340 -0.001 0.000 0.231 315 R C 2.057 178.520 176.300 0.273 0.000 1.119 315 R CA 1.025 57.218 56.100 0.155 0.000 0.970 315 R CB -0.325 30.032 30.300 0.096 0.000 0.864 315 R HN 0.378 nan 8.270 nan 0.000 0.440 316 I N -0.227 120.474 120.570 0.218 0.000 2.202 316 I HA -0.260 3.909 4.170 -0.001 0.000 0.242 316 I C 2.141 178.408 176.117 0.249 0.000 1.091 316 I CA 1.045 62.548 61.300 0.337 0.000 1.368 316 I CB -0.155 38.027 38.000 0.303 0.000 1.058 316 I HN -0.045 nan 8.210 nan 0.000 0.410 317 V N 0.541 120.552 119.914 0.161 0.000 2.255 317 V HA -0.345 3.775 4.120 -0.001 0.000 0.247 317 V C 2.656 178.818 176.094 0.113 0.000 1.051 317 V CA 2.033 64.399 62.300 0.110 0.000 1.018 317 V CB -0.796 31.073 31.823 0.076 0.000 0.641 317 V HN 0.295 nan 8.190 nan 0.000 0.445 318 K N -1.394 119.079 120.400 0.122 0.000 2.097 318 K HA -0.195 4.125 4.320 -0.001 0.000 0.206 318 K C 2.110 178.780 176.600 0.117 0.000 1.049 318 K CA 1.466 57.815 56.287 0.104 0.000 0.933 318 K CB -1.240 31.317 32.500 0.095 0.000 0.717 318 K HN 0.759 nan 8.250 nan 0.000 0.442 319 C N 0.369 119.773 119.300 0.173 0.000 2.446 319 C HA 0.065 4.524 4.460 -0.001 0.000 0.277 319 C C 2.400 177.508 174.990 0.197 0.000 1.275 319 C CA 0.726 59.840 59.018 0.161 0.000 1.727 319 C CB -1.222 26.593 27.740 0.125 0.000 2.010 319 C HN 0.578 nan 8.230 nan 0.000 0.486 320 L N 1.352 122.675 121.223 0.168 0.000 2.017 320 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 320 L C 3.022 179.972 176.870 0.133 0.000 1.073 320 L CA 1.827 56.751 54.840 0.139 0.000 0.745 320 L CB -0.810 41.300 42.059 0.085 0.000 0.894 320 L HN 0.409 nan 8.230 nan 0.000 0.432 321 A N -0.107 122.770 122.820 0.095 0.000 1.972 321 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 321 A C 2.468 180.081 177.584 0.049 0.000 1.169 321 A CA 1.595 53.671 52.037 0.064 0.000 0.635 321 A CB -0.656 18.372 19.000 0.047 0.000 0.810 321 A HN 0.415 nan 8.150 nan 0.000 0.446 322 A N -2.121 120.722 122.820 0.039 0.000 2.067 322 A HA 0.007 4.326 4.320 -0.001 0.000 0.219 322 A C 1.749 179.233 177.584 -0.165 0.000 1.158 322 A CA 1.138 53.133 52.037 -0.070 0.000 0.661 322 A CB -0.566 18.362 19.000 -0.120 0.000 0.801 322 A HN 0.580 nan 8.150 nan 0.000 0.452 323 Y N -1.072 119.240 120.300 0.021 0.000 2.457 323 Y HA 0.344 4.893 4.550 -0.001 0.000 0.263 323 Y C 1.763 177.693 175.900 0.050 0.000 1.164 323 Y CA 0.327 58.452 58.100 0.042 0.000 1.274 323 Y CB 0.341 38.826 38.460 0.042 0.000 1.097 323 Y HN 0.434 nan 8.280 nan 0.000 0.523 324 G N 0.280 109.157 108.800 0.130 0.000 2.157 324 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.239 324 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.239 324 G C 0.005 174.954 174.900 0.082 0.000 0.982 324 G CA -0.141 45.012 45.100 0.088 0.000 0.650 324 G HN 0.208 nan 8.290 nan 0.000 0.527 325 L N 2.192 123.471 121.223 0.094 0.000 2.418 325 L HA 0.451 4.791 4.340 -0.001 0.000 0.265 325 L C -1.092 175.794 176.870 0.027 0.000 1.143 325 L CA -2.004 52.866 54.840 0.051 0.000 0.809 325 L CB 0.776 42.861 42.059 0.044 0.000 1.124 325 L HN 0.005 nan 8.230 nan 0.000 0.456 326 P HA 0.086 nan 4.420 nan 0.000 0.274 326 P C -0.159 177.133 177.300 -0.015 0.000 1.231 326 P CA -0.259 62.837 63.100 -0.006 0.000 0.790 326 P CB 1.043 32.732 31.700 -0.018 0.000 0.951 327 T N -2.805 111.743 114.554 -0.009 0.000 3.043 327 T HA 0.246 4.596 4.350 -0.001 0.000 0.272 327 T C 0.413 175.102 174.700 -0.019 0.000 0.990 327 T CA -0.265 61.827 62.100 -0.013 0.000 0.897 327 T CB -0.188 68.684 68.868 0.008 0.000 1.111 327 T HN 0.472 nan 8.240 nan 0.000 0.529 328 S N -0.148 115.541 115.700 -0.020 0.000 2.564 328 S HA 0.590 5.060 4.470 -0.001 0.000 0.274 328 S C 0.431 175.017 174.600 -0.023 0.000 1.124 328 S CA -0.834 57.355 58.200 -0.019 0.000 0.869 328 S CB 1.275 64.469 63.200 -0.010 0.000 1.105 328 S HN 0.215 nan 8.310 nan 0.000 0.472 329 L N 2.426 123.636 121.223 -0.023 0.000 2.275 329 L HA 0.097 4.437 4.340 -0.001 0.000 0.215 329 L C 1.633 178.493 176.870 -0.016 0.000 1.119 329 L CA 0.778 55.605 54.840 -0.021 0.000 0.790 329 L CB -0.135 41.914 42.059 -0.016 0.000 0.919 329 L HN 0.544 nan 8.230 nan 0.000 0.443 330 K N -0.234 120.159 120.400 -0.012 0.000 2.410 330 K HA 0.070 4.390 4.320 -0.001 0.000 0.200 330 K C 0.021 176.616 176.600 -0.009 0.000 1.023 330 K CA -0.097 56.184 56.287 -0.010 0.000 1.149 330 K CB -0.300 32.197 32.500 -0.005 0.000 0.859 330 K HN 0.230 nan 8.250 nan 0.000 0.514 331 D N 1.018 121.412 120.400 -0.010 0.000 2.648 331 D HA -0.104 4.535 4.640 -0.001 0.000 0.229 331 D C 0.926 177.222 176.300 -0.007 0.000 1.119 331 D CA 0.148 54.144 54.000 -0.007 0.000 0.850 331 D CB 1.049 41.844 40.800 -0.008 0.000 1.169 331 D HN 0.187 nan 8.370 nan 0.000 0.489 332 A N 5.511 128.329 122.820 -0.004 0.000 1.972 332 A HA -0.196 4.124 4.320 -0.001 0.000 0.219 332 A C 2.182 179.764 177.584 -0.005 0.000 1.169 332 A CA 1.139 53.173 52.037 -0.005 0.000 0.635 332 A CB -0.089 18.909 19.000 -0.003 0.000 0.810 332 A HN 0.726 nan 8.150 nan 0.000 0.446 333 R N -0.563 119.935 120.500 -0.002 0.000 2.115 333 R HA 0.045 4.384 4.340 -0.001 0.000 0.230 333 R C 1.866 178.164 176.300 -0.004 0.000 1.111 333 R CA 1.360 57.459 56.100 -0.001 0.000 0.976 333 R CB -0.403 29.900 30.300 0.004 0.000 0.870 333 R HN 0.553 nan 8.270 nan 0.000 0.445 334 I N 0.548 121.113 120.570 -0.008 0.000 2.202 334 I HA -0.237 3.933 4.170 -0.001 0.000 0.242 334 I C 2.274 178.381 176.117 -0.017 0.000 1.091 334 I CA 1.101 62.393 61.300 -0.013 0.000 1.368 334 I CB -0.175 37.815 38.000 -0.017 0.000 1.058 334 I HN 0.082 nan 8.210 nan 0.000 0.410 335 R N 1.276 121.765 120.500 -0.018 0.000 2.127 335 R HA -0.168 4.172 4.340 -0.001 0.000 0.238 335 R C 2.389 178.676 176.300 -0.021 0.000 1.134 335 R CA 1.644 57.730 56.100 -0.023 0.000 0.975 335 R CB -1.010 29.278 30.300 -0.020 0.000 0.865 335 R HN 0.387 nan 8.270 nan 0.000 0.447 336 K N 1.044 121.435 120.400 -0.014 0.000 2.280 336 K HA -0.008 4.311 4.320 -0.001 0.000 0.202 336 K C 2.127 178.719 176.600 -0.013 0.000 1.047 336 K CA 1.149 57.429 56.287 -0.012 0.000 0.942 336 K CB -0.464 32.032 32.500 -0.007 0.000 0.739 336 K HN 0.228 nan 8.250 nan 0.000 0.457 337 L N 0.251 121.466 121.223 -0.014 0.000 2.556 337 L HA 0.057 4.397 4.340 -0.001 0.000 0.226 337 L C 2.370 179.229 176.870 -0.018 0.000 1.089 337 L CA 1.035 55.867 54.840 -0.013 0.000 0.864 337 L CB 0.543 42.597 42.059 -0.008 0.000 1.067 337 L HN 0.489 nan 8.230 nan 0.000 0.477 338 T N -3.062 111.476 114.554 -0.027 0.000 3.107 338 T HA 0.330 4.679 4.350 -0.001 0.000 0.249 338 T C 1.159 175.830 174.700 -0.049 0.000 1.096 338 T CA 0.351 62.429 62.100 -0.036 0.000 1.012 338 T CB 0.310 69.153 68.868 -0.042 0.000 0.977 338 T HN 0.237 nan 8.240 nan 0.000 0.527 339 A N 0.611 123.404 122.820 -0.045 0.000 2.822 339 A HA 0.141 4.461 4.320 -0.001 0.000 0.287 339 A C 1.700 179.234 177.584 -0.082 0.000 1.479 339 A CA 0.943 52.950 52.037 -0.050 0.000 0.779 339 A CB -2.333 16.643 19.000 -0.039 0.000 1.022 339 A HN 2.178 nan 8.150 nan 0.000 0.532 340 G N -1.903 106.833 108.800 -0.106 0.000 2.143 340 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.248 340 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.248 340 G C 0.107 174.808 174.900 -0.332 0.000 0.991 340 G CA 0.925 45.916 45.100 -0.182 0.000 0.689 340 G HN 1.187 nan 8.290 nan 0.000 0.522 341 K N 0.805 121.071 120.400 -0.224 0.000 2.485 341 K HA 0.175 4.495 4.320 -0.001 0.000 0.277 341 K C 0.330 176.749 176.600 -0.303 0.000 0.990 341 K CA 0.003 56.149 56.287 -0.235 0.000 0.994 341 K CB 0.209 32.652 32.500 -0.095 0.000 0.906 341 K HN 0.441 nan 8.250 nan 0.000 0.488 342 H N 1.274 120.338 119.070 -0.010 0.000 2.502 342 H HA 0.164 4.720 4.556 -0.001 0.000 0.327 342 H C -0.417 174.905 175.328 -0.009 0.000 1.099 342 H CA -0.483 55.559 56.048 -0.011 0.000 1.323 342 H CB 0.906 30.660 29.762 -0.014 0.000 1.450 342 H HN 0.519 nan 8.280 nan 0.000 0.502 343 C N 3.677 123.040 119.300 0.105 0.000 3.169 343 C HA 0.178 4.638 4.460 -0.001 0.000 0.232 343 C C 0.935 175.957 174.990 0.054 0.000 1.316 343 C CA -0.807 58.247 59.018 0.061 0.000 1.545 343 C CB -1.538 26.219 27.740 0.029 0.000 1.785 343 C HN 0.801 nan 8.230 nan 0.000 0.454 344 S N 0.240 115.972 115.700 0.055 0.000 2.614 344 S HA 0.385 4.855 4.470 -0.001 0.000 0.265 344 S C 1.192 175.804 174.600 0.021 0.000 1.303 344 S CA -0.457 57.759 58.200 0.027 0.000 1.000 344 S CB 0.848 64.047 63.200 -0.002 0.000 0.935 344 S HN 0.300 nan 8.310 nan 0.000 0.551 345 V N 1.256 121.176 119.914 0.011 0.000 2.287 345 V HA -0.184 3.935 4.120 -0.001 0.000 0.248 345 V C 2.226 178.335 176.094 0.025 0.000 1.053 345 V CA 2.343 64.650 62.300 0.012 0.000 1.027 345 V CB -1.026 30.798 31.823 0.002 0.000 0.646 345 V HN 0.848 nan 8.190 nan 0.000 0.447 346 D N -0.535 119.878 120.400 0.021 0.000 2.117 346 D HA -0.181 4.459 4.640 -0.001 0.000 0.197 346 D C 2.335 178.675 176.300 0.067 0.000 0.987 346 D CA 1.218 55.241 54.000 0.038 0.000 0.829 346 D CB -0.245 40.563 40.800 0.014 0.000 0.961 346 D HN 0.530 nan 8.370 nan 0.000 0.460 347 Q N -0.080 119.745 119.800 0.042 0.000 2.050 347 Q HA -0.069 4.271 4.340 -0.001 0.000 0.202 347 Q C 2.519 178.591 176.000 0.120 0.000 0.980 347 Q CA 0.747 56.585 55.803 0.058 0.000 0.840 347 Q CB -0.081 28.675 28.738 0.029 0.000 0.898 347 Q HN 0.311 nan 8.270 nan 0.000 0.424 348 L N -0.189 121.083 121.223 0.081 0.000 2.046 348 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 348 L C 2.460 179.382 176.870 0.086 0.000 1.077 348 L CA 0.651 55.536 54.840 0.075 0.000 0.747 348 L CB -0.378 41.705 42.059 0.039 0.000 0.896 348 L HN 0.341 nan 8.230 nan 0.000 0.432 349 M N -0.999 118.651 119.600 0.084 0.000 2.159 349 M HA -0.224 4.255 4.480 -0.001 0.000 0.263 349 M C 2.392 178.750 176.300 0.098 0.000 1.063 349 M CA 1.761 57.105 55.300 0.073 0.000 1.110 349 M CB -1.067 31.571 32.600 0.063 0.000 1.374 349 M HN 0.196 nan 8.290 nan 0.000 0.411 350 F N 2.125 122.078 119.950 0.005 0.000 2.102 350 F HA -0.238 4.288 4.527 -0.001 0.000 0.298 350 F C 1.962 177.768 175.800 0.009 0.000 1.105 350 F CA 1.645 59.649 58.000 0.006 0.000 1.239 350 F CB -0.333 38.669 39.000 0.004 0.000 0.991 350 F HN 0.217 nan 8.300 nan 0.000 0.474 351 N N 0.244 119.076 118.700 0.220 0.000 2.244 351 N HA -0.155 4.584 4.740 -0.001 0.000 0.183 351 N C 1.803 177.317 175.510 0.007 0.000 1.016 351 N CA 1.570 54.688 53.050 0.113 0.000 0.866 351 N CB -0.448 38.124 38.487 0.141 0.000 0.980 351 N HN 0.397 nan 8.380 nan 0.000 0.430 352 M N -0.034 119.573 119.600 0.012 0.000 2.476 352 M HA 0.067 4.546 4.480 -0.001 0.000 0.262 352 M C 1.722 177.996 176.300 -0.042 0.000 1.079 352 M CA 0.484 55.784 55.300 0.001 0.000 1.104 352 M CB -0.009 32.600 32.600 0.014 0.000 1.409 352 M HN 0.088 nan 8.290 nan 0.000 0.467 353 A N 0.056 122.809 122.820 -0.111 0.000 2.168 353 A HA 0.010 4.329 4.320 -0.001 0.000 0.215 353 A C 1.801 179.298 177.584 -0.145 0.000 1.152 353 A CA 0.894 52.844 52.037 -0.146 0.000 0.716 353 A CB -0.531 18.329 19.000 -0.234 0.000 0.794 353 A HN 0.490 nan 8.150 nan 0.000 0.465 354 L N -0.283 120.860 121.223 -0.133 0.000 2.607 354 L HA 0.097 4.436 4.340 -0.001 0.000 0.228 354 L C 0.465 177.309 176.870 -0.044 0.000 1.123 354 L CA -0.251 54.531 54.840 -0.097 0.000 0.890 354 L CB 0.064 42.067 42.059 -0.092 0.000 1.103 354 L HN 0.310 nan 8.230 nan 0.000 0.468 355 D N 1.378 121.768 120.400 -0.017 0.000 2.450 355 D HA -0.068 4.572 4.640 -0.001 0.000 0.247 355 D C 0.643 176.950 176.300 0.012 0.000 1.162 355 D CA 0.269 54.284 54.000 0.024 0.000 0.879 355 D CB 1.041 41.869 40.800 0.047 0.000 1.163 355 D HN 0.171 nan 8.370 nan 0.000 0.472 356 K N 2.606 123.017 120.400 0.019 0.000 2.439 356 K HA -0.079 4.241 4.320 -0.001 0.000 0.197 356 K C 1.462 178.068 176.600 0.010 0.000 1.041 356 K CA 0.619 56.907 56.287 0.002 0.000 0.970 356 K CB 0.360 32.856 32.500 -0.008 0.000 0.773 356 K HN 0.351 nan 8.250 nan 0.000 0.479 357 K N 0.579 120.996 120.400 0.027 0.000 2.418 357 K HA 0.031 4.350 4.320 -0.001 0.000 0.195 357 K C 0.111 176.724 176.600 0.021 0.000 1.035 357 K CA 0.010 56.313 56.287 0.027 0.000 1.003 357 K CB 0.057 32.584 32.500 0.044 0.000 0.793 357 K HN 0.100 nan 8.250 nan 0.000 0.494 358 N N 2.352 121.060 118.700 0.013 0.000 2.454 358 N HA -0.071 4.668 4.740 -0.001 0.000 0.254 358 N C -0.473 175.039 175.510 0.004 0.000 1.228 358 N CA 0.476 53.530 53.050 0.007 0.000 0.900 358 N CB 0.512 38.995 38.487 -0.005 0.000 1.089 358 N HN 0.026 nan 8.380 nan 0.000 0.449 359 D N 0.953 121.357 120.400 0.006 0.000 2.467 359 D HA 0.411 5.051 4.640 -0.001 0.000 0.220 359 D C 1.022 177.322 176.300 -0.000 0.000 1.103 359 D CA 0.084 54.086 54.000 0.004 0.000 0.886 359 D CB -0.125 40.681 40.800 0.009 0.000 1.025 359 D HN 0.662 nan 8.370 nan 0.000 0.514 360 G N 5.202 113.999 108.800 -0.005 0.000 2.596 360 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.295 360 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.295 360 G C -1.264 173.628 174.900 -0.013 0.000 1.240 360 G CA 0.116 45.210 45.100 -0.009 0.000 0.985 360 G HN 0.518 nan 8.290 nan 0.000 0.555 361 P HA 0.143 nan 4.420 nan 0.000 0.245 361 P C 0.204 177.500 177.300 -0.007 0.000 1.212 361 P CA 0.664 63.755 63.100 -0.014 0.000 0.774 361 P CB 0.061 31.753 31.700 -0.012 0.000 0.999 362 K N 1.583 121.983 120.400 0.000 0.000 2.349 362 K HA 0.187 4.507 4.320 -0.001 0.000 0.289 362 K C 0.339 176.945 176.600 0.011 0.000 1.064 362 K CA -0.163 56.129 56.287 0.008 0.000 0.947 362 K CB 0.721 33.229 32.500 0.013 0.000 1.007 362 K HN 0.080 nan 8.250 nan 0.000 0.478 363 K N 3.148 123.556 120.400 0.013 0.000 2.322 363 K HA 0.118 4.438 4.320 -0.001 0.000 0.283 363 K C -0.317 176.301 176.600 0.031 0.000 1.042 363 K CA 0.055 56.352 56.287 0.017 0.000 0.958 363 K CB 0.725 33.234 32.500 0.015 0.000 0.984 363 K HN 0.289 nan 8.250 nan 0.000 0.473 364 K N 3.490 123.912 120.400 0.037 0.000 2.358 364 K HA 0.461 4.780 4.320 -0.001 0.000 0.260 364 K C -0.669 175.970 176.600 0.065 0.000 0.956 364 K CA -0.389 55.929 56.287 0.051 0.000 0.834 364 K CB 1.250 33.778 32.500 0.047 0.000 1.102 364 K HN 0.413 nan 8.250 nan 0.000 0.431 365 I N 2.139 122.757 120.570 0.080 0.000 2.608 365 I HA 0.276 4.445 4.170 -0.001 0.000 0.295 365 I C -0.320 175.882 176.117 0.141 0.000 1.049 365 I CA -1.465 59.896 61.300 0.103 0.000 1.063 365 I CB 2.264 40.317 38.000 0.088 0.000 1.248 365 I HN 0.177 nan 8.210 nan 0.000 0.424 366 V N 6.199 126.232 119.914 0.199 0.000 2.508 366 V HA 0.212 4.332 4.120 -0.001 0.000 0.281 366 V C 0.092 176.351 176.094 0.276 0.000 1.041 366 V CA -0.069 62.377 62.300 0.242 0.000 1.016 366 V CB 0.737 32.749 31.823 0.316 0.000 0.984 366 V HN 0.390 nan 8.190 nan 0.000 0.478 367 L N 6.291 127.610 121.223 0.160 0.000 2.322 367 L HA 0.570 4.909 4.340 -0.001 0.000 0.281 367 L C -0.423 176.448 176.870 0.002 0.000 1.014 367 L CA -0.451 54.443 54.840 0.090 0.000 0.815 367 L CB 1.619 43.681 42.059 0.005 0.000 1.247 367 L HN 0.411 nan 8.230 nan 0.000 0.421 368 L N 1.874 123.034 121.223 -0.104 0.000 2.325 368 L HA 0.339 4.679 4.340 -0.001 0.000 0.279 368 L C 1.090 177.905 176.870 -0.090 0.000 1.054 368 L CA -0.196 54.524 54.840 -0.200 0.000 0.804 368 L CB 1.937 43.735 42.059 -0.434 0.000 1.200 368 L HN 0.788 nan 8.230 nan 0.000 0.436 369 S N 0.620 116.295 115.700 -0.042 0.000 2.503 369 S HA 0.473 4.942 4.470 -0.001 0.000 0.215 369 S C 0.415 174.984 174.600 -0.052 0.000 1.003 369 S CA 0.173 58.374 58.200 0.001 0.000 0.910 369 S CB 0.532 63.795 63.200 0.105 0.000 0.790 369 S HN 0.727 nan 8.310 nan 0.000 0.514 370 A N 0.372 123.127 122.820 -0.107 0.000 2.566 370 A HA 0.639 4.959 4.320 -0.001 0.000 0.290 370 A C -1.209 176.247 177.584 -0.213 0.000 1.071 370 A CA -0.955 51.003 52.037 -0.132 0.000 0.658 370 A CB 0.197 19.139 19.000 -0.097 0.000 1.285 370 A HN 0.289 nan 8.150 nan 0.000 0.427 371 I N 1.456 121.872 120.570 -0.256 0.000 2.598 371 I HA 0.358 4.528 4.170 -0.001 0.000 0.284 371 I C 1.473 177.425 176.117 -0.275 0.000 1.140 371 I CA 2.020 63.089 61.300 -0.385 0.000 1.420 371 I CB 0.643 38.292 38.000 -0.584 0.000 1.387 371 I HN 1.453 nan 8.210 nan 0.000 0.553 372 G N 3.867 112.510 108.800 -0.261 0.000 2.195 372 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.246 372 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.246 372 G C 0.261 175.069 174.900 -0.153 0.000 0.984 372 G CA -0.016 44.980 45.100 -0.173 0.000 0.633 372 G HN 0.566 nan 8.290 nan 0.000 0.525 373 T N 2.232 116.687 114.554 -0.166 0.000 2.949 373 T HA 0.575 4.925 4.350 -0.001 0.000 0.300 373 T C -2.965 171.663 174.700 -0.120 0.000 0.988 373 T CA -0.910 61.120 62.100 -0.117 0.000 0.993 373 T CB 3.218 72.037 68.868 -0.082 0.000 0.984 373 T HN 0.057 nan 8.240 nan 0.000 0.442 374 P HA 0.190 nan 4.420 nan 0.000 0.274 374 P C 0.131 177.446 177.300 0.025 0.000 1.231 374 P CA -0.596 62.469 63.100 -0.059 0.000 0.790 374 P CB 0.661 32.343 31.700 -0.030 0.000 0.951 375 Y N 1.760 122.017 120.300 -0.071 0.000 2.224 375 Y HA -0.068 4.482 4.550 -0.001 0.000 0.289 375 Y C 0.520 176.405 175.900 -0.025 0.000 1.146 375 Y CA 1.691 59.766 58.100 -0.042 0.000 1.182 375 Y CB 0.362 38.807 38.460 -0.026 0.000 0.983 375 Y HN 0.370 nan 8.280 nan 0.000 0.524 376 E N -1.895 118.272 120.200 -0.054 0.000 2.446 376 E HA 0.210 4.560 4.350 -0.001 0.000 0.276 376 E C -0.281 176.300 176.600 -0.031 0.000 0.969 376 E CA 0.054 56.381 56.400 -0.122 0.000 0.800 376 E CB 1.705 31.360 29.700 -0.076 0.000 1.341 376 E HN 0.021 nan 8.360 nan 0.000 0.460 377 T N -0.781 113.753 114.554 -0.033 0.000 3.406 377 T HA 0.246 4.596 4.350 -0.001 0.000 0.244 377 T C 0.184 174.889 174.700 0.008 0.000 0.949 377 T CA -0.295 61.804 62.100 -0.002 0.000 0.926 377 T CB -0.697 68.169 68.868 -0.004 0.000 1.089 377 T HN 0.501 nan 8.240 nan 0.000 0.604 378 R N -1.629 118.884 120.500 0.021 0.000 2.780 378 R HA 0.695 5.035 4.340 -0.001 0.000 0.280 378 R C -1.425 174.913 176.300 0.062 0.000 1.016 378 R CA -1.195 54.925 56.100 0.033 0.000 0.854 378 R CB 0.336 30.648 30.300 0.020 0.000 1.293 378 R HN 0.044 nan 8.270 nan 0.000 0.483 379 A N 1.235 124.096 122.820 0.068 0.000 2.407 379 A HA 0.516 4.835 4.320 -0.001 0.000 0.248 379 A C -0.337 177.302 177.584 0.092 0.000 1.082 379 A CA -0.252 51.839 52.037 0.091 0.000 0.785 379 A CB 0.437 19.486 19.000 0.083 0.000 1.020 379 A HN 0.597 nan 8.150 nan 0.000 0.489 380 S N -0.091 115.679 115.700 0.117 0.000 2.608 380 S HA 0.475 4.945 4.470 -0.001 0.000 0.291 380 S C -0.116 174.537 174.600 0.088 0.000 1.146 380 S CA -0.678 57.596 58.200 0.123 0.000 1.043 380 S CB 1.556 64.867 63.200 0.184 0.000 1.037 380 S HN 0.564 nan 8.310 nan 0.000 0.520 381 V N 2.706 122.666 119.914 0.077 0.000 2.555 381 V HA 0.289 4.408 4.120 -0.001 0.000 0.286 381 V C -0.241 175.885 176.094 0.054 0.000 1.044 381 V CA -0.121 62.213 62.300 0.056 0.000 1.026 381 V CB 0.879 32.729 31.823 0.046 0.000 0.981 381 V HN 0.647 nan 8.190 nan 0.000 0.480 382 V N 4.220 124.162 119.914 0.046 0.000 2.588 382 V HA 0.669 4.789 4.120 -0.001 0.000 0.304 382 V C 0.406 176.522 176.094 0.035 0.000 1.042 382 V CA -0.835 61.490 62.300 0.042 0.000 0.877 382 V CB 1.817 33.666 31.823 0.044 0.000 0.996 382 V HN 1.011 nan 8.190 nan 0.000 0.425 383 A N 3.352 126.194 122.820 0.036 0.000 2.483 383 A HA 0.233 4.553 4.320 -0.001 0.000 0.238 383 A C 1.273 178.873 177.584 0.026 0.000 1.070 383 A CA -0.116 51.940 52.037 0.031 0.000 0.770 383 A CB -0.050 18.972 19.000 0.036 0.000 1.008 383 A HN 0.891 nan 8.150 nan 0.000 0.497 384 N N 1.469 120.181 118.700 0.020 0.000 2.094 384 N HA -0.202 4.537 4.740 -0.001 0.000 0.191 384 N C 1.927 177.444 175.510 0.011 0.000 1.023 384 N CA 1.876 54.934 53.050 0.014 0.000 0.857 384 N CB -0.497 37.998 38.487 0.013 0.000 1.013 384 N HN 0.915 nan 8.380 nan 0.000 0.426 385 E N 1.755 121.965 120.200 0.017 0.000 2.110 385 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 385 E C 1.603 178.204 176.600 0.002 0.000 0.988 385 E CA 1.481 57.889 56.400 0.013 0.000 0.804 385 E CB -0.615 29.101 29.700 0.027 0.000 0.745 385 E HN 0.369 nan 8.360 nan 0.000 0.458 386 D N 0.037 120.453 120.400 0.027 0.000 2.117 386 D HA -0.058 4.582 4.640 -0.001 0.000 0.198 386 D C 2.115 178.370 176.300 -0.076 0.000 0.982 386 D CA 1.181 55.193 54.000 0.019 0.000 0.828 386 D CB -0.159 40.721 40.800 0.133 0.000 0.967 386 D HN 0.528 nan 8.370 nan 0.000 0.464 387 I N 0.882 121.435 120.570 -0.027 0.000 2.226 387 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 387 I C 2.439 178.521 176.117 -0.060 0.000 1.100 387 I CA 0.967 62.246 61.300 -0.035 0.000 1.374 387 I CB -0.176 37.820 38.000 -0.006 0.000 1.057 387 I HN -0.138 nan 8.210 nan 0.000 0.413 388 R N 0.471 120.941 120.500 -0.050 0.000 2.200 388 R HA -0.142 4.198 4.340 -0.001 0.000 0.234 388 R C 2.309 178.562 176.300 -0.078 0.000 1.127 388 R CA 1.576 57.649 56.100 -0.046 0.000 0.989 388 R CB -0.489 29.796 30.300 -0.025 0.000 0.869 388 R HN 0.467 nan 8.270 nan 0.000 0.459 389 V N -1.164 118.663 119.914 -0.146 0.000 2.358 389 V HA -0.132 3.987 4.120 -0.001 0.000 0.246 389 V C 2.053 178.057 176.094 -0.150 0.000 1.047 389 V CA 1.708 63.891 62.300 -0.196 0.000 1.035 389 V CB -0.767 30.792 31.823 -0.441 0.000 0.658 389 V HN 0.203 nan 8.190 nan 0.000 0.452 390 V N -2.979 116.850 119.914 -0.142 0.000 3.623 390 V HA 0.310 4.430 4.120 -0.001 0.000 0.271 390 V C 1.190 177.252 176.094 -0.054 0.000 1.248 390 V CA -0.012 62.236 62.300 -0.085 0.000 1.156 390 V CB -0.744 31.037 31.823 -0.070 0.000 0.870 390 V HN 0.339 nan 8.190 nan 0.000 0.453 391 L N 0.000 121.194 121.223 -0.049 0.000 2.949 391 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 391 L CA 0.000 54.822 54.840 -0.029 0.000 0.813 391 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 391 L HN 0.000 nan 8.230 nan 0.000 0.502