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 2j57_1_H DATA FIRST_RESID 5 DATA SEQUENCE EAETQAQETQ GQAAARAAAA DLAAGQDDEP RILEAPAPDA RRVYVNDPAH DATA SEQUENCE FAAVTQQFVI DGEAGRVIGM IDGGFLPNPV VADDGSFIAH ASTVFSRIAR DATA SEQUENCE GERTDYVEVF DPVTLLPTAD IELPDAPRFL VGTYPWMTSL TPDGKTLLFY DATA SEQUENCE QFSPAPAVGV VDLEGKAFKR MLDVPDcYHI FPTAPDTFFM HcRDGSLAKV DATA SEQUENCE AFGTEGTPEI THTEVFHPED EFLINHPAYS QKAGRLVWPT YTGKIHQIDL DATA SEQUENCE SSGDAKFLPA VEALTEAERA DGWRPGGWQQ VAYHRALDRI YLLVDQRDEW DATA SEQUENCE RHKTASRFVV VLDAKTGERL AKFEMGHEID SINVSQDEKP LLYALSTGDK DATA SEQUENCE TLYIHDAESG EELRSVNQLG HGPQVITTAD MG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.587 176.600 -0.022 0.000 1.382 5 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 5 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 6 A N 0.864 123.673 122.820 -0.019 0.000 2.591 6 A HA -0.138 4.043 4.320 -0.233 0.000 0.265 6 A C 0.147 177.715 177.584 -0.025 0.000 0.946 6 A CA 1.248 53.274 52.037 -0.017 0.000 0.928 6 A CB -0.554 18.439 19.000 -0.011 0.000 0.816 6 A HN 0.388 nan 8.150 nan 0.000 0.466 7 E N 1.625 121.812 120.200 -0.021 0.000 2.174 7 E HA 0.350 4.560 4.350 -0.233 0.000 0.282 7 E C 0.763 177.348 176.600 -0.025 0.000 0.992 7 E CA -0.058 56.326 56.400 -0.027 0.000 0.803 7 E CB 0.953 30.640 29.700 -0.021 0.000 1.090 7 E HN 0.847 nan 8.360 nan 0.000 0.396 8 T N 0.870 115.402 114.554 -0.037 0.000 2.856 8 T HA -0.063 4.148 4.350 -0.233 0.000 0.306 8 T C 1.133 175.818 174.700 -0.025 0.000 1.062 8 T CA -0.479 61.602 62.100 -0.032 0.000 1.083 8 T CB 1.385 70.221 68.868 -0.053 0.000 0.984 8 T HN 0.420 nan 8.240 nan 0.000 0.542 9 Q N 1.799 121.589 119.800 -0.017 0.000 2.096 9 Q HA -0.059 4.142 4.340 -0.233 0.000 0.204 9 Q C 2.388 178.375 176.000 -0.021 0.000 0.982 9 Q CA 2.480 58.273 55.803 -0.016 0.000 0.850 9 Q CB -1.195 27.536 28.738 -0.013 0.000 0.901 9 Q HN 0.946 nan 8.270 nan 0.000 0.422 10 A N 0.095 122.899 122.820 -0.027 0.000 1.940 10 A HA -0.259 3.922 4.320 -0.233 0.000 0.219 10 A C 2.073 179.639 177.584 -0.030 0.000 1.176 10 A CA 1.726 53.745 52.037 -0.029 0.000 0.631 10 A CB -0.599 18.379 19.000 -0.036 0.000 0.814 10 A HN 0.580 nan 8.150 nan 0.000 0.446 11 Q N -0.759 119.021 119.800 -0.033 0.000 2.084 11 Q HA -0.205 3.996 4.340 -0.233 0.000 0.202 11 Q C 2.074 178.060 176.000 -0.024 0.000 0.978 11 Q CA 1.715 57.499 55.803 -0.032 0.000 0.844 11 Q CB -0.148 28.569 28.738 -0.037 0.000 0.898 11 Q HN 0.797 nan 8.270 nan 0.000 0.426 12 E N -0.369 119.819 120.200 -0.021 0.000 2.017 12 E HA -0.161 4.049 4.350 -0.233 0.000 0.193 12 E C 2.083 178.674 176.600 -0.015 0.000 0.997 12 E CA 1.701 58.091 56.400 -0.017 0.000 0.804 12 E CB -0.035 29.656 29.700 -0.015 0.000 0.757 12 E HN 0.295 nan 8.360 nan 0.000 0.448 13 T N 1.334 115.879 114.554 -0.016 0.000 2.624 13 T HA -0.267 3.943 4.350 -0.233 0.000 0.268 13 T C 1.920 176.611 174.700 -0.014 0.000 1.041 13 T CA 1.786 63.877 62.100 -0.015 0.000 1.159 13 T CB -0.359 68.499 68.868 -0.016 0.000 0.863 13 T HN 0.213 nan 8.240 nan 0.000 0.434 14 Q N 0.189 119.979 119.800 -0.017 0.000 2.046 14 Q HA 0.032 4.232 4.340 -0.233 0.000 0.200 14 Q C 2.830 178.821 176.000 -0.015 0.000 0.975 14 Q CA 1.282 57.075 55.803 -0.016 0.000 0.836 14 Q CB -0.441 28.286 28.738 -0.020 0.000 0.896 14 Q HN 0.608 nan 8.270 nan 0.000 0.428 15 G N 0.384 109.175 108.800 -0.015 0.000 2.443 15 G HA2 -0.235 3.585 3.960 -0.233 0.000 0.219 15 G HA3 -0.235 3.585 3.960 -0.233 0.000 0.219 15 G C 1.199 176.092 174.900 -0.011 0.000 1.131 15 G CA 0.349 45.441 45.100 -0.013 0.000 0.775 15 G HN 0.254 nan 8.290 nan 0.000 0.547 16 Q N 0.065 119.859 119.800 -0.011 0.000 2.062 16 Q HA 0.173 4.373 4.340 -0.233 0.000 0.196 16 Q C 3.002 178.997 176.000 -0.009 0.000 0.967 16 Q CA 1.038 56.835 55.803 -0.009 0.000 0.832 16 Q CB -0.185 28.548 28.738 -0.009 0.000 0.899 16 Q HN 0.425 nan 8.270 nan 0.000 0.442 17 A N 1.150 123.965 122.820 -0.009 0.000 1.933 17 A HA -0.140 4.041 4.320 -0.233 0.000 0.218 17 A C 2.265 179.844 177.584 -0.008 0.000 1.175 17 A CA 1.626 53.658 52.037 -0.008 0.000 0.628 17 A CB -0.786 18.209 19.000 -0.009 0.000 0.814 17 A HN 0.391 nan 8.150 nan 0.000 0.444 18 A N -0.070 122.745 122.820 -0.009 0.000 1.873 18 A HA 0.173 4.353 4.320 -0.233 0.000 0.215 18 A C 2.528 180.108 177.584 -0.007 0.000 1.186 18 A CA 2.051 54.084 52.037 -0.008 0.000 0.616 18 A CB -1.112 17.882 19.000 -0.009 0.000 0.823 18 A HN 1.103 nan 8.150 nan 0.000 0.442 19 A N -0.086 122.730 122.820 -0.007 0.000 1.917 19 A HA -0.245 3.935 4.320 -0.233 0.000 0.219 19 A C 2.257 179.838 177.584 -0.005 0.000 1.182 19 A CA 1.878 53.911 52.037 -0.006 0.000 0.633 19 A CB -0.510 18.487 19.000 -0.006 0.000 0.819 19 A HN 0.571 nan 8.150 nan 0.000 0.448 20 R N -0.800 119.697 120.500 -0.005 0.000 2.075 20 R HA -0.032 4.169 4.340 -0.233 0.000 0.232 20 R C 2.531 178.828 176.300 -0.004 0.000 1.126 20 R CA 1.149 57.246 56.100 -0.005 0.000 0.963 20 R CB -0.468 29.829 30.300 -0.005 0.000 0.858 20 R HN 0.526 nan 8.270 nan 0.000 0.435 21 A N 1.225 124.042 122.820 -0.005 0.000 1.908 21 A HA -0.149 4.031 4.320 -0.233 0.000 0.218 21 A C 2.355 179.937 177.584 -0.004 0.000 1.181 21 A CA 1.809 53.844 52.037 -0.004 0.000 0.627 21 A CB -0.693 18.304 19.000 -0.005 0.000 0.818 21 A HN 0.409 nan 8.150 nan 0.000 0.445 22 A N -0.264 122.553 122.820 -0.004 0.000 1.930 22 A HA 0.205 4.385 4.320 -0.233 0.000 0.217 22 A C 2.501 180.083 177.584 -0.003 0.000 1.175 22 A CA 1.945 53.980 52.037 -0.003 0.000 0.627 22 A CB -1.004 17.994 19.000 -0.004 0.000 0.815 22 A HN 1.072 nan 8.150 nan 0.000 0.443 23 A N 0.040 122.859 122.820 -0.003 0.000 1.908 23 A HA 0.086 4.267 4.320 -0.233 0.000 0.218 23 A C 2.506 180.088 177.584 -0.003 0.000 1.181 23 A CA 2.286 54.322 52.037 -0.003 0.000 0.627 23 A CB -1.032 17.966 19.000 -0.003 0.000 0.818 23 A HN 1.062 nan 8.150 nan 0.000 0.445 24 A N -0.079 122.739 122.820 -0.003 0.000 1.902 24 A HA -0.170 4.010 4.320 -0.233 0.000 0.217 24 A C 1.801 179.384 177.584 -0.002 0.000 1.181 24 A CA 1.852 53.888 52.037 -0.002 0.000 0.623 24 A CB -0.596 18.402 19.000 -0.002 0.000 0.818 24 A HN 0.479 nan 8.150 nan 0.000 0.443 25 D N -0.255 120.144 120.400 -0.002 0.000 2.087 25 D HA -0.158 4.342 4.640 -0.233 0.000 0.192 25 D C 1.896 178.195 176.300 -0.002 0.000 0.993 25 D CA 1.539 55.538 54.000 -0.002 0.000 0.828 25 D CB -0.645 40.154 40.800 -0.002 0.000 0.968 25 D HN 0.320 nan 8.370 nan 0.000 0.448 26 L N 1.120 122.342 121.223 -0.002 0.000 2.013 26 L HA -0.163 4.038 4.340 -0.233 0.000 0.212 26 L C 2.156 179.025 176.870 -0.001 0.000 1.073 26 L CA 2.133 56.972 54.840 -0.002 0.000 0.753 26 L CB -1.056 41.002 42.059 -0.002 0.000 0.890 26 L HN 0.009 nan 8.230 nan 0.000 0.432 27 A N -0.128 122.691 122.820 -0.002 0.000 1.859 27 A HA -0.191 3.990 4.320 -0.233 0.000 0.217 27 A C 2.280 179.863 177.584 -0.001 0.000 1.198 27 A CA 2.193 54.230 52.037 -0.001 0.000 0.629 27 A CB -1.476 17.523 19.000 -0.002 0.000 0.830 27 A HN 0.636 nan 8.150 nan 0.000 0.446 28 A N -1.072 121.747 122.820 -0.001 0.000 2.263 28 A HA 0.369 4.549 4.320 -0.233 0.000 0.205 28 A C 1.740 179.324 177.584 -0.001 0.000 1.226 28 A CA 1.225 53.262 52.037 -0.001 0.000 0.810 28 A CB -1.636 17.363 19.000 -0.001 0.000 0.784 28 A HN 2.084 nan 8.150 nan 0.000 0.486 29 G N -0.538 108.261 108.800 -0.001 0.000 2.341 29 G HA2 -0.257 3.563 3.960 -0.233 0.000 0.292 29 G HA3 -0.257 3.563 3.960 -0.233 0.000 0.292 29 G C -0.087 174.813 174.900 -0.001 0.000 1.021 29 G CA 0.343 45.443 45.100 -0.001 0.000 0.905 29 G HN 0.583 nan 8.290 nan 0.000 0.508 30 Q N 0.776 120.576 119.800 -0.001 0.000 2.337 30 Q HA 0.281 4.481 4.340 -0.233 0.000 0.255 30 Q C -0.045 175.955 176.000 -0.001 0.000 0.997 30 Q CA -0.305 55.498 55.803 -0.001 0.000 0.925 30 Q CB 0.996 29.734 28.738 -0.001 0.000 1.212 30 Q HN 0.392 nan 8.270 nan 0.000 0.436 31 D N 2.148 122.548 120.400 -0.000 0.000 2.455 31 D HA 0.021 4.521 4.640 -0.233 0.000 0.241 31 D C -0.411 175.889 176.300 -0.000 0.000 1.138 31 D CA 0.222 54.222 54.000 -0.000 0.000 0.877 31 D CB 0.632 41.432 40.800 -0.000 0.000 1.187 31 D HN 0.177 nan 8.370 nan 0.000 0.451 32 D N 2.445 122.845 120.400 -0.001 0.000 2.371 32 D HA 0.041 4.542 4.640 -0.233 0.000 0.256 32 D C 0.100 176.400 176.300 -0.000 0.000 1.193 32 D CA 0.296 54.295 54.000 -0.001 0.000 0.881 32 D CB 0.589 41.388 40.800 -0.001 0.000 1.143 32 D HN 0.237 nan 8.370 nan 0.000 0.473 33 E N 2.961 123.161 120.200 -0.000 0.000 2.683 33 E HA 0.263 4.473 4.350 -0.233 0.000 0.224 33 E C -2.155 174.445 176.600 0.000 0.000 1.046 33 E CA -1.705 54.695 56.400 0.000 0.000 0.811 33 E CB 0.632 30.332 29.700 0.001 0.000 1.296 33 E HN 0.179 nan 8.360 nan 0.000 0.421 34 P HA -0.008 nan 4.420 nan 0.000 0.262 34 P C 0.053 177.353 177.300 0.001 0.000 1.182 34 P CA 0.374 63.474 63.100 0.000 0.000 0.761 34 P CB 0.593 32.293 31.700 0.000 0.000 0.795 35 R N 1.587 122.088 120.500 0.001 0.000 2.846 35 R HA 0.658 4.858 4.340 -0.233 0.000 0.263 35 R C -1.107 175.193 176.300 0.001 0.000 1.080 35 R CA -1.090 55.011 56.100 0.002 0.000 0.961 35 R CB 0.898 31.200 30.300 0.002 0.000 1.231 35 R HN 0.192 nan 8.270 nan 0.000 0.465 36 I N 2.290 122.862 120.570 0.003 0.000 2.315 36 I HA 0.237 4.268 4.170 -0.233 0.000 0.291 36 I C 0.258 176.376 176.117 0.003 0.000 1.006 36 I CA -0.844 60.457 61.300 0.002 0.000 1.265 36 I CB 1.308 39.311 38.000 0.005 0.000 1.387 36 I HN 0.311 nan 8.210 nan 0.000 0.475 37 L N 5.957 127.179 121.223 -0.000 0.000 2.472 37 L HA 0.257 4.457 4.340 -0.233 0.000 0.260 37 L C 0.368 177.239 176.870 0.002 0.000 1.209 37 L CA -0.218 54.622 54.840 -0.001 0.000 0.817 37 L CB 0.233 42.289 42.059 -0.005 0.000 1.106 37 L HN 0.587 nan 8.230 nan 0.000 0.479 38 E N 0.296 120.498 120.200 0.003 0.000 2.202 38 E HA 0.525 4.736 4.350 -0.233 0.000 0.272 38 E C -0.673 175.927 176.600 -0.000 0.000 0.951 38 E CA -0.863 55.541 56.400 0.006 0.000 0.813 38 E CB 1.950 31.658 29.700 0.012 0.000 1.151 38 E HN 0.664 nan 8.360 nan 0.000 0.398 39 A N 3.506 126.325 122.820 -0.002 0.000 2.386 39 A HA 0.357 4.537 4.320 -0.233 0.000 0.248 39 A C -2.102 175.479 177.584 -0.005 0.000 1.082 39 A CA -1.099 50.930 52.037 -0.012 0.000 0.789 39 A CB -0.325 18.661 19.000 -0.024 0.000 1.025 39 A HN 0.356 nan 8.150 nan 0.000 0.490 40 P HA 0.252 nan 4.420 nan 0.000 0.270 40 P C -0.041 177.260 177.300 0.002 0.000 1.223 40 P CA 0.137 63.234 63.100 -0.005 0.000 0.785 40 P CB 0.287 31.980 31.700 -0.011 0.000 0.923 41 A N 3.143 125.969 122.820 0.010 0.000 2.565 41 A HA 0.191 4.372 4.320 -0.233 0.000 0.237 41 A C -1.823 175.771 177.584 0.018 0.000 1.053 41 A CA -0.532 51.516 52.037 0.019 0.000 0.755 41 A CB -1.769 17.243 19.000 0.020 0.000 0.980 41 A HN 0.417 nan 8.150 nan 0.000 0.506 42 P HA 0.214 nan 4.420 nan 0.000 0.266 42 P C -0.749 176.568 177.300 0.028 0.000 1.193 42 P CA 0.356 63.476 63.100 0.033 0.000 0.770 42 P CB 0.537 32.274 31.700 0.060 0.000 0.836 43 D N 0.053 120.468 120.400 0.026 0.000 2.610 43 D HA 0.409 4.910 4.640 -0.233 0.000 0.271 43 D C 0.638 176.962 176.300 0.041 0.000 1.174 43 D CA -0.910 53.108 54.000 0.029 0.000 0.949 43 D CB 0.190 41.003 40.800 0.021 0.000 1.430 43 D HN 0.154 nan 8.370 nan 0.000 0.467 44 A N -0.141 122.705 122.820 0.045 0.000 2.032 44 A HA -0.189 3.991 4.320 -0.233 0.000 0.221 44 A C 1.726 179.364 177.584 0.089 0.000 1.165 44 A CA 1.311 53.384 52.037 0.060 0.000 0.645 44 A CB -0.609 18.422 19.000 0.052 0.000 0.807 44 A HN 0.508 nan 8.150 nan 0.000 0.453 45 R N -1.171 119.377 120.500 0.079 0.000 2.388 45 R HA 0.140 4.340 4.340 -0.233 0.000 0.247 45 R C 0.659 177.004 176.300 0.076 0.000 0.931 45 R CA -0.313 55.857 56.100 0.116 0.000 1.082 45 R CB 0.087 30.440 30.300 0.090 0.000 1.135 45 R HN 0.405 nan 8.270 nan 0.000 0.525 46 R N 1.496 122.006 120.500 0.017 0.000 2.491 46 R HA 0.195 4.396 4.340 -0.233 0.000 0.283 46 R C -0.997 175.234 176.300 -0.115 0.000 1.072 46 R CA 0.127 56.173 56.100 -0.090 0.000 1.048 46 R CB 1.029 31.262 30.300 -0.111 0.000 0.983 46 R HN -0.094 nan 8.270 nan 0.000 0.450 47 V N 6.030 125.773 119.914 -0.286 0.000 2.686 47 V HA 0.410 4.391 4.120 -0.233 0.000 0.306 47 V C -1.696 174.175 176.094 -0.371 0.000 1.065 47 V CA -0.702 61.397 62.300 -0.335 0.000 0.894 47 V CB 1.704 33.072 31.823 -0.758 0.000 1.004 47 V HN 0.723 nan 8.190 nan 0.000 0.424 48 Y N 4.456 124.669 120.300 -0.145 0.000 2.342 48 Y HA 0.674 5.083 4.550 -0.235 0.000 0.334 48 Y C 0.193 176.051 175.900 -0.069 0.000 1.067 48 Y CA -0.797 57.255 58.100 -0.081 0.000 1.128 48 Y CB 1.975 40.400 38.460 -0.057 0.000 1.200 48 Y HN 0.390 nan 8.280 nan 0.000 0.464 49 V N 3.806 123.799 119.914 0.131 0.000 2.378 49 V HA 0.331 4.312 4.120 -0.233 0.000 0.288 49 V C -0.729 175.486 176.094 0.202 0.000 1.016 49 V CA -1.061 61.307 62.300 0.115 0.000 0.840 49 V CB 1.160 32.995 31.823 0.021 0.000 0.994 49 V HN 0.729 nan 8.190 nan 0.000 0.431 50 N N 2.654 121.440 118.700 0.143 0.000 2.456 50 N HA 0.425 5.025 4.740 -0.233 0.000 0.288 50 N C -0.870 174.702 175.510 0.105 0.000 1.059 50 N CA -0.490 52.639 53.050 0.131 0.000 0.946 50 N CB 1.368 39.913 38.487 0.097 0.000 1.150 50 N HN 0.677 nan 8.380 nan 0.000 0.479 51 D N 2.080 122.552 120.400 0.120 0.000 2.472 51 D HA 0.329 4.830 4.640 -0.233 0.000 0.234 51 D C -2.031 174.282 176.300 0.022 0.000 1.088 51 D CA -2.320 51.716 54.000 0.060 0.000 0.882 51 D CB 1.239 42.141 40.800 0.170 0.000 1.037 51 D HN 0.266 nan 8.370 nan 0.000 0.520 52 P HA 0.033 nan 4.420 nan 0.000 0.228 52 P C 0.267 177.544 177.300 -0.039 0.000 1.151 52 P CA 0.732 63.809 63.100 -0.038 0.000 0.770 52 P CB 0.028 31.684 31.700 -0.074 0.000 0.786 53 A N -0.510 122.250 122.820 -0.100 0.000 2.745 53 A HA -0.256 3.924 4.320 -0.233 0.000 0.296 53 A C 0.318 177.873 177.584 -0.048 0.000 1.500 53 A CA 1.001 53.020 52.037 -0.029 0.000 0.766 53 A CB -2.859 16.233 19.000 0.153 0.000 1.030 53 A HN 0.499 nan 8.150 nan 0.000 0.489 54 H N -2.884 116.078 119.070 -0.180 0.000 2.713 54 H HA -0.241 4.274 4.556 -0.068 0.000 0.311 54 H C 0.507 175.700 175.328 -0.225 0.000 1.175 54 H CA 1.657 57.486 56.048 -0.365 0.000 1.143 54 H CB -2.077 27.543 29.762 -0.237 0.000 1.434 54 H HN 1.630 nan 8.280 nan 0.000 0.418 55 F N -4.102 115.917 119.950 0.117 0.000 2.893 55 F HA -0.190 4.222 4.527 -0.192 0.000 0.287 55 F C 1.350 177.318 175.800 0.281 0.000 0.766 55 F CA -0.057 58.076 58.000 0.222 0.000 1.362 55 F CB -1.925 37.209 39.000 0.223 0.000 1.518 55 F HN 0.543 nan 8.300 nan 0.000 0.417 56 A N 0.254 123.272 122.820 0.330 0.000 2.425 56 A HA 0.670 4.851 4.320 -0.233 0.000 0.242 56 A C 1.444 179.203 177.584 0.292 0.000 1.077 56 A CA 0.343 52.508 52.037 0.214 0.000 0.781 56 A CB 0.462 19.529 19.000 0.110 0.000 1.020 56 A HN 0.972 nan 8.150 nan 0.000 0.494 57 A N 1.077 123.980 122.820 0.137 0.000 2.014 57 A HA 0.325 4.505 4.320 -0.233 0.000 0.218 57 A C 1.016 178.729 177.584 0.215 0.000 1.163 57 A CA 1.542 53.647 52.037 0.113 0.000 0.652 57 A CB -0.847 18.125 19.000 -0.046 0.000 0.808 57 A HN 1.926 nan 8.150 nan 0.000 0.449 58 V N -2.319 117.694 119.914 0.164 0.000 2.715 58 V HA 0.816 4.796 4.120 -0.233 0.000 0.310 58 V C -0.451 175.728 176.094 0.143 0.000 1.054 58 V CA 0.047 62.436 62.300 0.149 0.000 0.928 58 V CB 1.373 33.263 31.823 0.110 0.000 1.007 58 V HN 0.490 nan 8.190 nan 0.000 0.437 59 T N 1.634 116.258 114.554 0.116 0.000 2.865 59 T HA 0.749 4.960 4.350 -0.233 0.000 0.294 59 T C -0.846 173.881 174.700 0.046 0.000 1.119 59 T CA -0.804 61.354 62.100 0.096 0.000 1.007 59 T CB 2.143 71.058 68.868 0.077 0.000 1.225 59 T HN 0.859 nan 8.240 nan 0.000 0.515 60 Q N 0.139 119.947 119.800 0.013 0.000 2.397 60 Q HA 0.485 4.686 4.340 -0.233 0.000 0.275 60 Q C -1.293 174.620 176.000 -0.144 0.000 1.090 60 Q CA -0.776 54.943 55.803 -0.141 0.000 0.809 60 Q CB 3.051 31.612 28.738 -0.295 0.000 1.362 60 Q HN 0.715 nan 8.270 nan 0.000 0.431 61 Q N 1.845 121.504 119.800 -0.235 0.000 2.282 61 Q HA 0.493 4.693 4.340 -0.233 0.000 0.260 61 Q C -1.549 174.216 176.000 -0.391 0.000 0.964 61 Q CA -0.507 55.214 55.803 -0.137 0.000 0.880 61 Q CB 0.911 29.627 28.738 -0.037 0.000 1.286 61 Q HN 0.476 nan 8.270 nan 0.000 0.445 62 F N 2.204 122.133 119.950 -0.036 0.000 2.436 62 F HA 0.411 4.794 4.527 -0.239 0.000 0.340 62 F C -0.335 175.393 175.800 -0.121 0.000 1.113 62 F CA -0.817 57.134 58.000 -0.082 0.000 1.022 62 F CB 1.648 40.587 39.000 -0.102 0.000 1.128 62 F HN 0.192 nan 8.300 nan 0.000 0.466 63 V N 5.250 125.136 119.914 -0.046 0.000 2.394 63 V HA 0.501 4.481 4.120 -0.233 0.000 0.282 63 V C -0.046 175.919 176.094 -0.216 0.000 1.031 63 V CA -0.648 61.480 62.300 -0.288 0.000 0.881 63 V CB 1.403 33.048 31.823 -0.296 0.000 0.982 63 V HN 0.598 nan 8.190 nan 0.000 0.451 64 I N 2.978 123.375 120.570 -0.288 0.000 2.619 64 I HA 0.365 4.395 4.170 -0.233 0.000 0.292 64 I C -0.918 175.091 176.117 -0.179 0.000 1.100 64 I CA -0.588 60.605 61.300 -0.178 0.000 1.043 64 I CB 2.518 40.425 38.000 -0.155 0.000 1.239 64 I HN 0.550 nan 8.210 nan 0.000 0.420 65 D N 4.253 124.588 120.400 -0.108 0.000 2.365 65 D HA 0.203 4.704 4.640 -0.233 0.000 0.237 65 D C 1.067 177.351 176.300 -0.027 0.000 1.190 65 D CA -0.026 53.935 54.000 -0.066 0.000 0.867 65 D CB 1.664 42.436 40.800 -0.047 0.000 1.050 65 D HN 0.681 nan 8.370 nan 0.000 0.491 66 G N 3.464 112.277 108.800 0.021 0.000 2.448 66 G HA2 -0.244 3.577 3.960 -0.233 0.000 0.218 66 G HA3 -0.244 3.577 3.960 -0.233 0.000 0.218 66 G C 1.284 176.240 174.900 0.094 0.000 1.135 66 G CA 0.387 45.568 45.100 0.134 0.000 0.784 66 G HN 0.514 nan 8.290 nan 0.000 0.543 67 E N 0.989 121.220 120.200 0.052 0.000 2.110 67 E HA 0.056 4.267 4.350 -0.233 0.000 0.193 67 E C 2.435 179.039 176.600 0.007 0.000 0.988 67 E CA 1.501 57.915 56.400 0.023 0.000 0.804 67 E CB -0.314 29.395 29.700 0.016 0.000 0.745 67 E HN 0.298 nan 8.360 nan 0.000 0.458 68 A N -1.062 121.758 122.820 -0.001 0.000 2.140 68 A HA 0.446 4.626 4.320 -0.233 0.000 0.209 68 A C 1.565 179.139 177.584 -0.018 0.000 1.181 68 A CA 0.652 52.682 52.037 -0.011 0.000 0.824 68 A CB -0.167 18.823 19.000 -0.016 0.000 0.879 68 A HN 0.452 nan 8.150 nan 0.000 0.480 69 G N -0.278 108.512 108.800 -0.016 0.000 2.256 69 G HA2 -0.239 3.581 3.960 -0.233 0.000 0.272 69 G HA3 -0.239 3.581 3.960 -0.233 0.000 0.272 69 G C 0.021 174.892 174.900 -0.048 0.000 1.076 69 G CA 0.473 45.553 45.100 -0.033 0.000 0.882 69 G HN 0.760 nan 8.290 nan 0.000 0.497 70 R N -0.139 120.334 120.500 -0.046 0.000 2.534 70 R HA 0.551 4.751 4.340 -0.233 0.000 0.301 70 R C 0.277 176.546 176.300 -0.052 0.000 0.961 70 R CA -0.823 55.249 56.100 -0.046 0.000 0.871 70 R CB 1.479 31.758 30.300 -0.036 0.000 1.170 70 R HN 0.112 nan 8.270 nan 0.000 0.446 71 V N 7.365 127.256 119.914 -0.040 0.000 2.434 71 V HA -0.019 3.962 4.120 -0.233 0.000 0.281 71 V C 1.427 177.504 176.094 -0.028 0.000 1.005 71 V CA 0.536 62.828 62.300 -0.014 0.000 1.089 71 V CB 0.191 32.042 31.823 0.047 0.000 0.978 71 V HN 0.744 nan 8.190 nan 0.000 0.474 72 I N 2.044 122.582 120.570 -0.053 0.000 3.956 72 I HA 0.680 4.710 4.170 -0.233 0.000 0.333 72 I C 0.759 176.840 176.117 -0.060 0.000 1.302 72 I CA 0.327 61.593 61.300 -0.057 0.000 1.122 72 I CB 0.397 38.354 38.000 -0.072 0.000 1.013 72 I HN 0.626 nan 8.210 nan 0.000 0.405 73 G N 0.971 109.731 108.800 -0.066 0.000 2.322 73 G HA2 0.552 4.372 3.960 -0.233 0.000 0.295 73 G HA3 0.552 4.372 3.960 -0.233 0.000 0.295 73 G C -1.632 173.200 174.900 -0.113 0.000 1.369 73 G CA -0.799 44.253 45.100 -0.080 0.000 0.821 73 G HN 0.054 nan 8.290 nan 0.000 0.536 74 M N -0.182 119.323 119.600 -0.159 0.000 2.622 74 M HA 0.617 4.957 4.480 -0.233 0.000 0.276 74 M C -1.488 174.652 176.300 -0.267 0.000 1.265 74 M CA -0.807 54.334 55.300 -0.266 0.000 0.850 74 M CB 2.777 35.168 32.600 -0.348 0.000 1.720 74 M HN 0.357 nan 8.290 nan 0.000 0.465 75 I N 1.061 121.442 120.570 -0.316 0.000 2.607 75 I HA 0.321 4.351 4.170 -0.233 0.000 0.290 75 I C -1.177 174.814 176.117 -0.210 0.000 1.129 75 I CA -0.579 60.513 61.300 -0.348 0.000 1.042 75 I CB 2.078 39.724 38.000 -0.589 0.000 1.242 75 I HN 0.587 nan 8.210 nan 0.000 0.421 76 D N 3.837 124.177 120.400 -0.099 0.000 2.339 76 D HA 0.581 5.081 4.640 -0.233 0.000 0.245 76 D C 0.329 176.741 176.300 0.186 0.000 1.115 76 D CA 0.351 54.363 54.000 0.019 0.000 0.917 76 D CB 2.215 43.042 40.800 0.045 0.000 1.192 76 D HN 0.787 nan 8.370 nan 0.000 0.428 77 G N -0.850 108.034 108.800 0.140 0.000 2.725 77 G HA2 0.576 4.396 3.960 -0.233 0.000 0.288 77 G HA3 0.576 4.396 3.960 -0.233 0.000 0.288 77 G C 0.102 175.055 174.900 0.089 0.000 1.399 77 G CA -0.408 44.750 45.100 0.097 0.000 0.859 77 G HN 0.443 nan 8.290 nan 0.000 0.479 78 G N -0.869 107.970 108.800 0.066 0.000 3.372 78 G HA2 0.420 4.241 3.960 -0.233 0.000 0.178 78 G HA3 0.420 4.241 3.960 -0.233 0.000 0.178 78 G C -0.746 174.277 174.900 0.205 0.000 1.817 78 G CA -0.375 44.823 45.100 0.163 0.000 0.996 78 G HN 0.501 nan 8.290 nan 0.000 0.559 79 F N 1.304 121.290 119.950 0.059 0.000 2.391 79 F HA 0.527 4.902 4.527 -0.252 0.000 0.359 79 F C 0.748 176.554 175.800 0.010 0.000 1.122 79 F CA -1.582 56.470 58.000 0.087 0.000 1.120 79 F CB 0.011 39.140 39.000 0.215 0.000 1.142 79 F HN 0.244 nan 8.300 nan 0.000 0.483 80 L N 5.772 126.781 121.223 -0.356 0.000 3.762 80 L HA -0.221 3.980 4.340 -0.233 0.000 0.460 80 L C -2.230 174.484 176.870 -0.260 0.000 1.255 80 L CA -0.422 54.186 54.840 -0.387 0.000 0.783 80 L CB -1.422 40.200 42.059 -0.729 0.000 1.600 80 L HN 0.433 nan 8.230 nan 0.000 0.862 81 P HA 0.116 nan 4.420 nan 0.000 0.272 81 P C -0.416 176.799 177.300 -0.141 0.000 1.240 81 P CA -0.105 62.852 63.100 -0.238 0.000 0.791 81 P CB 0.509 31.999 31.700 -0.349 0.000 0.978 82 N N 1.407 120.030 118.700 -0.128 0.000 2.469 82 N HA 0.297 4.897 4.740 -0.233 0.000 0.253 82 N C -2.401 173.115 175.510 0.010 0.000 0.970 82 N CA -1.527 51.491 53.050 -0.053 0.000 0.940 82 N CB 0.675 39.133 38.487 -0.048 0.000 1.128 82 N HN 0.342 nan 8.380 nan 0.000 0.503 83 P HA 0.199 nan 4.420 nan 0.000 0.282 83 P C -0.963 176.287 177.300 -0.082 0.000 1.249 83 P CA -0.405 62.700 63.100 0.009 0.000 0.806 83 P CB 1.413 33.107 31.700 -0.009 0.000 0.984 84 V N 0.104 119.963 119.914 -0.090 0.000 3.049 84 V HA 0.751 4.732 4.120 -0.233 0.000 0.309 84 V C -1.012 174.954 176.094 -0.213 0.000 1.148 84 V CA -1.031 61.185 62.300 -0.141 0.000 0.990 84 V CB 2.144 33.937 31.823 -0.049 0.000 1.039 84 V HN 0.277 nan 8.190 nan 0.000 0.430 85 V N 1.999 121.752 119.914 -0.269 0.000 2.612 85 V HA 0.788 4.768 4.120 -0.233 0.000 0.301 85 V C 0.524 176.415 176.094 -0.338 0.000 1.059 85 V CA -0.063 62.013 62.300 -0.372 0.000 0.886 85 V CB 1.666 33.234 31.823 -0.425 0.000 1.007 85 V HN 1.537 nan 8.190 nan 0.000 0.426 86 A N 2.631 125.117 122.820 -0.557 0.000 2.477 86 A HA 0.290 4.470 4.320 -0.233 0.000 0.246 86 A C 1.032 178.477 177.584 -0.232 0.000 1.078 86 A CA -0.042 51.685 52.037 -0.516 0.000 0.770 86 A CB 0.072 18.508 19.000 -0.939 0.000 1.011 86 A HN 0.873 nan 8.150 nan 0.000 0.494 87 D N 0.983 121.318 120.400 -0.109 0.000 2.218 87 D HA -0.136 4.364 4.640 -0.233 0.000 0.204 87 D C 1.002 177.285 176.300 -0.027 0.000 0.976 87 D CA 1.781 55.759 54.000 -0.037 0.000 0.853 87 D CB 0.008 40.810 40.800 0.004 0.000 0.939 87 D HN 0.795 nan 8.370 nan 0.000 0.481 88 D N -1.037 119.341 120.400 -0.038 0.000 2.328 88 D HA 0.097 4.597 4.640 -0.233 0.000 0.226 88 D C 1.434 177.730 176.300 -0.007 0.000 1.066 88 D CA 0.651 54.647 54.000 -0.007 0.000 0.861 88 D CB -0.315 40.495 40.800 0.017 0.000 0.912 88 D HN 0.139 nan 8.370 nan 0.000 0.521 89 G N 0.391 109.171 108.800 -0.034 0.000 2.155 89 G HA2 -0.374 3.447 3.960 -0.233 0.000 0.257 89 G HA3 -0.374 3.447 3.960 -0.233 0.000 0.257 89 G C 1.135 176.039 174.900 0.007 0.000 0.983 89 G CA 0.984 46.081 45.100 -0.005 0.000 0.676 89 G HN 0.681 nan 8.290 nan 0.000 0.528 90 S N -0.875 114.818 115.700 -0.012 0.000 2.446 90 S HA 0.543 4.873 4.470 -0.233 0.000 0.225 90 S C 0.671 175.401 174.600 0.218 0.000 1.016 90 S CA 1.123 59.389 58.200 0.110 0.000 0.943 90 S CB -0.129 63.184 63.200 0.188 0.000 0.786 90 S HN 1.844 nan 8.310 nan 0.000 0.508 91 F N -0.030 119.951 119.950 0.051 0.000 2.773 91 F HA 0.769 5.156 4.527 -0.233 0.000 0.314 91 F C -1.340 174.485 175.800 0.041 0.000 1.160 91 F CA -1.983 56.050 58.000 0.055 0.000 0.920 91 F CB 0.904 39.927 39.000 0.038 0.000 1.323 91 F HN 0.110 nan 8.300 nan 0.000 0.457 92 I N 0.191 120.903 120.570 0.237 0.000 3.002 92 I HA 1.062 5.093 4.170 -0.233 0.000 0.310 92 I C -0.969 175.363 176.117 0.357 0.000 1.087 92 I CA -1.309 60.050 61.300 0.099 0.000 1.017 92 I CB 1.962 39.927 38.000 -0.059 0.000 1.226 92 I HN 1.170 nan 8.210 nan 0.000 0.443 93 A N 1.772 124.725 122.820 0.222 0.000 2.608 93 A HA 0.784 4.964 4.320 -0.233 0.000 0.292 93 A C -1.447 176.233 177.584 0.161 0.000 1.066 93 A CA -0.542 51.623 52.037 0.214 0.000 0.676 93 A CB 1.403 20.553 19.000 0.249 0.000 1.277 93 A HN 1.144 nan 8.150 nan 0.000 0.413 94 H N -0.901 118.259 119.070 0.149 0.000 3.008 94 H HA 0.843 5.260 4.556 -0.231 0.000 0.354 94 H C -0.562 174.716 175.328 -0.083 0.000 1.252 94 H CA -0.789 55.277 56.048 0.030 0.000 1.117 94 H CB 1.984 31.769 29.762 0.039 0.000 1.857 94 H HN 1.131 nan 8.280 nan 0.000 0.547 95 A N 1.707 124.518 122.820 -0.016 0.000 2.271 95 A HA 0.519 4.699 4.320 -0.233 0.000 0.317 95 A C -0.284 177.019 177.584 -0.467 0.000 1.245 95 A CA -0.251 51.636 52.037 -0.250 0.000 0.857 95 A CB 1.139 20.005 19.000 -0.223 0.000 1.175 95 A HN 0.669 nan 8.150 nan 0.000 0.512 96 S N 1.071 116.302 115.700 -0.782 0.000 2.704 96 S HA 0.877 5.208 4.470 -0.233 0.000 0.296 96 S C -0.666 173.512 174.600 -0.703 0.000 1.138 96 S CA -0.328 57.374 58.200 -0.831 0.000 0.875 96 S CB 1.837 64.405 63.200 -1.053 0.000 1.151 96 S HN 0.772 nan 8.310 nan 0.000 0.500 97 T N 1.594 115.980 114.554 -0.281 0.000 3.011 97 T HA 0.589 4.799 4.350 -0.233 0.000 0.303 97 T C -0.756 173.982 174.700 0.064 0.000 0.997 97 T CA -0.488 61.561 62.100 -0.084 0.000 1.007 97 T CB 1.029 69.880 68.868 -0.028 0.000 1.017 97 T HN 0.999 nan 8.240 nan 0.000 0.443 98 V N 0.535 120.447 119.914 -0.002 0.000 3.126 98 V HA 0.975 4.956 4.120 -0.233 0.000 0.314 98 V C -1.562 174.247 176.094 -0.475 0.000 1.138 98 V CA -1.113 61.155 62.300 -0.053 0.000 1.034 98 V CB 1.815 33.674 31.823 0.060 0.000 1.075 98 V HN 0.683 nan 8.190 nan 0.000 0.442 99 F N 0.275 120.241 119.950 0.027 0.000 2.588 99 F HA 0.640 5.029 4.527 -0.229 0.000 0.314 99 F C 1.365 177.157 175.800 -0.014 0.000 1.069 99 F CA -0.110 57.887 58.000 -0.005 0.000 0.931 99 F CB 2.405 41.383 39.000 -0.036 0.000 1.260 99 F HN 0.679 nan 8.300 nan 0.000 0.465 100 S N 0.347 116.134 115.700 0.145 0.000 2.461 100 S HA 0.098 4.428 4.470 -0.233 0.000 0.228 100 S C 0.882 175.522 174.600 0.066 0.000 1.005 100 S CA 0.562 58.803 58.200 0.068 0.000 0.942 100 S CB -0.035 63.188 63.200 0.038 0.000 0.776 100 S HN 0.479 nan 8.310 nan 0.000 0.514 101 R N 0.576 121.128 120.500 0.086 0.000 2.835 101 R HA 0.526 4.727 4.340 -0.233 0.000 0.290 101 R C -0.005 176.310 176.300 0.025 0.000 1.410 101 R CA -0.229 55.895 56.100 0.040 0.000 1.590 101 R CB -0.907 29.402 30.300 0.015 0.000 1.288 101 R HN 0.414 nan 8.270 nan 0.000 0.637 102 I N -0.466 120.135 120.570 0.052 0.000 4.828 102 I HA -0.481 3.549 4.170 -0.233 0.000 0.040 102 I C 1.070 177.175 176.117 -0.019 0.000 0.633 102 I CA 2.438 63.754 61.300 0.026 0.000 0.495 102 I CB -1.129 36.861 38.000 -0.017 0.000 0.501 102 I HN 0.407 nan 8.210 nan 0.000 0.152 103 A N 0.936 123.649 122.820 -0.179 0.000 2.571 103 A HA 0.599 4.779 4.320 -0.233 0.000 0.274 103 A C 0.598 177.797 177.584 -0.641 0.000 1.196 103 A CA 0.509 52.235 52.037 -0.519 0.000 0.957 103 A CB 0.051 18.768 19.000 -0.473 0.000 1.150 103 A HN 0.570 nan 8.150 nan 0.000 0.539 104 R N -2.009 118.323 120.500 -0.280 0.000 2.906 104 R HA 0.687 4.888 4.340 -0.233 0.000 0.258 104 R C 0.410 176.748 176.300 0.064 0.000 1.156 104 R CA 0.079 56.081 56.100 -0.163 0.000 0.996 104 R CB 0.227 30.451 30.300 -0.128 0.000 1.259 104 R HN 1.256 nan 8.270 nan 0.000 0.462 105 G N 0.738 109.587 108.800 0.083 0.000 2.660 105 G HA2 -0.241 3.580 3.960 -0.233 0.000 0.215 105 G HA3 -0.241 3.580 3.960 -0.233 0.000 0.215 105 G C -0.966 174.038 174.900 0.173 0.000 1.345 105 G CA 0.049 45.212 45.100 0.105 0.000 0.877 105 G HN 0.912 nan 8.290 nan 0.000 0.549 106 E N -0.026 120.234 120.200 0.100 0.000 2.414 106 E HA 0.326 4.536 4.350 -0.233 0.000 0.263 106 E C 0.816 177.417 176.600 0.003 0.000 1.000 106 E CA -0.175 56.256 56.400 0.053 0.000 0.914 106 E CB 0.319 30.022 29.700 0.005 0.000 0.948 106 E HN 0.613 nan 8.360 nan 0.000 0.444 107 R N 2.718 123.165 120.500 -0.088 0.000 2.265 107 R HA 0.232 4.433 4.340 -0.233 0.000 0.319 107 R C -1.232 174.902 176.300 -0.276 0.000 1.006 107 R CA -0.252 55.612 56.100 -0.394 0.000 0.880 107 R CB 1.094 31.230 30.300 -0.274 0.000 1.077 107 R HN 0.370 nan 8.270 nan 0.000 0.454 108 T N 3.947 118.321 114.554 -0.301 0.000 2.786 108 T HA 0.262 4.473 4.350 -0.233 0.000 0.283 108 T C -1.154 173.520 174.700 -0.044 0.000 0.992 108 T CA -0.817 61.203 62.100 -0.133 0.000 0.954 108 T CB 1.290 70.101 68.868 -0.095 0.000 0.934 108 T HN 0.504 nan 8.240 nan 0.000 0.440 109 D N 2.522 122.883 120.400 -0.066 0.000 2.163 109 D HA 0.590 5.091 4.640 -0.233 0.000 0.248 109 D C -0.547 175.735 176.300 -0.029 0.000 1.035 109 D CA -0.017 53.910 54.000 -0.123 0.000 0.872 109 D CB 1.185 41.838 40.800 -0.245 0.000 1.183 109 D HN 0.641 nan 8.370 nan 0.000 0.445 110 Y N -1.865 118.318 120.300 -0.195 0.000 2.641 110 Y HA 0.574 4.984 4.550 -0.234 0.000 0.333 110 Y C -1.830 174.009 175.900 -0.102 0.000 1.174 110 Y CA -1.298 56.721 58.100 -0.135 0.000 1.057 110 Y CB 0.504 38.909 38.460 -0.093 0.000 1.322 110 Y HN 0.085 nan 8.280 nan 0.000 0.457 111 V N 2.381 122.279 119.914 -0.027 0.000 2.459 111 V HA 0.443 4.423 4.120 -0.233 0.000 0.295 111 V C -0.566 175.572 176.094 0.074 0.000 1.029 111 V CA -0.650 61.632 62.300 -0.031 0.000 0.874 111 V CB 1.518 33.338 31.823 -0.005 0.000 0.985 111 V HN 0.827 nan 8.190 nan 0.000 0.438 112 E N 2.706 122.952 120.200 0.076 0.000 2.183 112 E HA 0.622 4.833 4.350 -0.233 0.000 0.271 112 E C -1.429 174.903 176.600 -0.447 0.000 0.919 112 E CA -0.530 55.763 56.400 -0.179 0.000 0.781 112 E CB 2.443 32.037 29.700 -0.178 0.000 1.140 112 E HN 0.462 nan 8.360 nan 0.000 0.402 113 V N 4.166 123.764 119.914 -0.527 0.000 2.513 113 V HA 0.468 4.448 4.120 -0.233 0.000 0.299 113 V C -0.728 174.988 176.094 -0.630 0.000 1.035 113 V CA -0.614 61.462 62.300 -0.373 0.000 0.889 113 V CB 0.744 32.412 31.823 -0.259 0.000 0.988 113 V HN 0.508 nan 8.190 nan 0.000 0.440 114 F N 1.191 121.158 119.950 0.029 0.000 2.546 114 F HA 0.420 4.807 4.527 -0.232 0.000 0.320 114 F C 0.369 176.214 175.800 0.076 0.000 1.076 114 F CA -0.873 57.143 58.000 0.027 0.000 0.928 114 F CB 1.228 40.225 39.000 -0.005 0.000 1.189 114 F HN 0.440 nan 8.300 nan 0.000 0.465 115 D N 3.806 124.351 120.400 0.242 0.000 2.390 115 D HA 0.086 4.586 4.640 -0.233 0.000 0.249 115 D C -1.754 174.655 176.300 0.183 0.000 1.144 115 D CA -1.379 52.730 54.000 0.181 0.000 0.880 115 D CB 1.732 42.603 40.800 0.119 0.000 1.182 115 D HN 0.223 nan 8.370 nan 0.000 0.451 116 P HA -0.044 nan 4.420 nan 0.000 0.249 116 P C 1.158 178.512 177.300 0.090 0.000 1.229 116 P CA 0.250 63.434 63.100 0.140 0.000 0.788 116 P CB 0.353 32.139 31.700 0.143 0.000 1.072 117 V N -1.405 118.555 119.914 0.076 0.000 2.922 117 V HA 0.045 4.025 4.120 -0.233 0.000 0.242 117 V C 2.090 178.209 176.094 0.041 0.000 1.094 117 V CA 1.757 64.085 62.300 0.048 0.000 1.106 117 V CB -1.110 30.736 31.823 0.039 0.000 0.799 117 V HN 0.131 nan 8.190 nan 0.000 0.474 118 T N -1.756 112.831 114.554 0.056 0.000 3.067 118 T HA 0.213 4.423 4.350 -0.233 0.000 0.257 118 T C 1.330 176.064 174.700 0.057 0.000 1.105 118 T CA 0.697 62.827 62.100 0.050 0.000 1.104 118 T CB -0.388 68.513 68.868 0.055 0.000 0.925 118 T HN 0.644 nan 8.240 nan 0.000 0.498 119 L N -0.495 120.775 121.223 0.078 0.000 4.491 119 L HA -0.160 4.041 4.340 -0.233 0.000 0.433 119 L C 0.105 177.090 176.870 0.192 0.000 1.135 119 L CA 0.105 54.997 54.840 0.088 0.000 0.971 119 L CB -2.134 39.910 42.059 -0.025 0.000 1.949 119 L HN 0.411 nan 8.230 nan 0.000 0.953 120 L N 1.901 123.230 121.223 0.177 0.000 2.426 120 L HA 0.293 4.494 4.340 -0.233 0.000 0.271 120 L C -1.405 175.595 176.870 0.217 0.000 1.169 120 L CA -1.536 53.411 54.840 0.179 0.000 0.836 120 L CB 0.228 42.342 42.059 0.091 0.000 1.112 120 L HN -0.181 nan 8.230 nan 0.000 0.465 121 P HA 0.051 nan 4.420 nan 0.000 0.271 121 P C 0.100 177.329 177.300 -0.118 0.000 1.216 121 P CA -0.218 62.791 63.100 -0.151 0.000 0.771 121 P CB 0.946 32.544 31.700 -0.169 0.000 0.864 122 T N -0.625 113.830 114.554 -0.165 0.000 3.044 122 T HA 0.548 4.759 4.350 -0.233 0.000 0.260 122 T C 0.455 175.081 174.700 -0.124 0.000 1.019 122 T CA -0.191 61.849 62.100 -0.101 0.000 0.921 122 T CB 0.210 69.039 68.868 -0.065 0.000 1.053 122 T HN 0.594 nan 8.240 nan 0.000 0.533 123 A N 0.778 123.494 122.820 -0.172 0.000 2.594 123 A HA 0.631 4.811 4.320 -0.233 0.000 0.296 123 A C -2.157 175.342 177.584 -0.142 0.000 1.061 123 A CA -0.694 51.262 52.037 -0.135 0.000 0.689 123 A CB 1.614 20.533 19.000 -0.134 0.000 1.280 123 A HN 0.139 nan 8.150 nan 0.000 0.406 124 D N 1.800 122.156 120.400 -0.074 0.000 2.602 124 D HA 0.513 5.013 4.640 -0.233 0.000 0.245 124 D C -1.591 174.714 176.300 0.009 0.000 1.325 124 D CA 0.024 54.010 54.000 -0.022 0.000 0.952 124 D CB 0.962 41.730 40.800 -0.054 0.000 1.317 124 D HN 0.427 nan 8.370 nan 0.000 0.577 125 I N 2.952 123.556 120.570 0.056 0.000 2.411 125 I HA 0.210 4.241 4.170 -0.233 0.000 0.284 125 I C 0.448 176.614 176.117 0.083 0.000 1.012 125 I CA -0.722 60.613 61.300 0.059 0.000 1.119 125 I CB 1.912 39.949 38.000 0.061 0.000 1.261 125 I HN 0.242 nan 8.210 nan 0.000 0.448 126 E N 6.700 126.932 120.200 0.053 0.000 2.373 126 E HA 0.324 4.535 4.350 -0.233 0.000 0.267 126 E C -1.142 175.429 176.600 -0.049 0.000 1.032 126 E CA -0.399 56.012 56.400 0.017 0.000 0.889 126 E CB 0.904 30.595 29.700 -0.016 0.000 0.984 126 E HN 0.504 nan 8.360 nan 0.000 0.425 127 L N 7.146 128.277 121.223 -0.154 0.000 2.276 127 L HA 0.387 4.587 4.340 -0.233 0.000 0.286 127 L C -2.021 174.618 176.870 -0.385 0.000 1.024 127 L CA -2.315 52.304 54.840 -0.368 0.000 0.826 127 L CB 1.232 43.061 42.059 -0.382 0.000 1.211 127 L HN 0.451 nan 8.230 nan 0.000 0.422 128 P HA 0.005 nan 4.420 nan 0.000 0.266 128 P C -0.507 176.644 177.300 -0.247 0.000 1.195 128 P CA 0.168 63.080 63.100 -0.313 0.000 0.768 128 P CB 0.604 32.121 31.700 -0.306 0.000 0.838 129 D N 1.263 121.576 120.400 -0.144 0.000 2.800 129 D HA -0.175 4.325 4.640 -0.233 0.000 0.232 129 D C 0.335 176.585 176.300 -0.083 0.000 1.137 129 D CA 1.498 55.441 54.000 -0.094 0.000 0.718 129 D CB -2.028 38.726 40.800 -0.076 0.000 1.084 129 D HN 0.693 nan 8.370 nan 0.000 0.432 130 A N -0.959 121.799 122.820 -0.103 0.000 2.261 130 A HA -0.161 4.019 4.320 -0.233 0.000 0.282 130 A C -0.950 176.607 177.584 -0.044 0.000 1.403 130 A CA 0.997 52.982 52.037 -0.086 0.000 0.753 130 A CB -0.598 18.372 19.000 -0.050 0.000 1.125 130 A HN 0.329 nan 8.150 nan 0.000 0.358 131 P HA 0.094 nan 4.420 nan 0.000 0.268 131 P C 0.357 177.746 177.300 0.148 0.000 1.329 131 P CA -0.012 63.128 63.100 0.066 0.000 0.899 131 P CB 0.237 32.035 31.700 0.163 0.000 1.378 132 R N 0.191 120.687 120.500 -0.007 0.000 2.594 132 R HA 0.227 4.427 4.340 -0.233 0.000 0.272 132 R C -0.084 176.345 176.300 0.215 0.000 1.074 132 R CA -0.513 55.600 56.100 0.023 0.000 1.105 132 R CB 0.210 30.411 30.300 -0.166 0.000 1.008 132 R HN 0.009 nan 8.270 nan 0.000 0.472 133 F N 4.337 124.346 119.950 0.098 0.000 2.438 133 F HA 0.166 4.558 4.527 -0.225 0.000 0.360 133 F C -0.355 175.434 175.800 -0.018 0.000 1.118 133 F CA -1.102 56.963 58.000 0.108 0.000 1.164 133 F CB 0.096 39.244 39.000 0.247 0.000 1.131 133 F HN 0.287 nan 8.300 nan 0.000 0.527 134 L N 7.822 129.056 121.223 0.019 0.000 2.342 134 L HA 0.431 4.631 4.340 -0.233 0.000 0.285 134 L C -0.279 176.224 176.870 -0.611 0.000 1.095 134 L CA -0.442 54.219 54.840 -0.297 0.000 0.843 134 L CB 0.531 42.542 42.059 -0.081 0.000 1.201 134 L HN 0.433 nan 8.230 nan 0.000 0.445 135 V N 2.581 122.043 119.914 -0.754 0.000 2.969 135 V HA 0.605 4.585 4.120 -0.233 0.000 0.304 135 V C 0.421 176.243 176.094 -0.454 0.000 1.192 135 V CA -0.456 61.361 62.300 -0.806 0.000 0.962 135 V CB 2.201 33.127 31.823 -1.494 0.000 1.045 135 V HN 0.740 nan 8.190 nan 0.000 0.428 136 G N 3.492 112.253 108.800 -0.065 0.000 2.341 136 G HA2 0.135 3.956 3.960 -0.233 0.000 0.231 136 G HA3 0.135 3.956 3.960 -0.233 0.000 0.231 136 G C 0.195 175.238 174.900 0.239 0.000 1.206 136 G CA 0.600 45.912 45.100 0.353 0.000 0.865 136 G HN 0.975 nan 8.290 nan 0.000 0.515 137 T N 2.922 117.767 114.554 0.486 0.000 2.779 137 T HA 0.260 4.471 4.350 -0.233 0.000 0.296 137 T C -0.688 174.329 174.700 0.529 0.000 0.938 137 T CA 0.414 62.702 62.100 0.314 0.000 1.119 137 T CB 0.141 69.173 68.868 0.273 0.000 0.891 137 T HN 0.306 nan 8.240 nan 0.000 0.526 138 Y N 4.131 124.460 120.300 0.048 0.000 2.356 138 Y HA 0.330 4.739 4.550 -0.235 0.000 0.334 138 Y C -1.807 174.052 175.900 -0.068 0.000 0.958 138 Y CA -3.696 54.316 58.100 -0.148 0.000 1.196 138 Y CB 0.899 39.226 38.460 -0.223 0.000 1.137 138 Y HN 0.457 nan 8.280 nan 0.000 0.485 139 P HA -0.175 nan 4.420 nan 0.000 0.217 139 P C 0.560 177.618 177.300 -0.403 0.000 1.148 139 P CA 1.852 64.831 63.100 -0.201 0.000 0.828 139 P CB 0.127 31.646 31.700 -0.301 0.000 0.783 140 W N -2.379 119.017 121.300 0.159 0.000 3.388 140 W HA 0.188 4.709 4.660 -0.231 0.000 0.324 140 W C 1.579 178.089 176.519 -0.016 0.000 1.250 140 W CA -0.213 57.166 57.345 0.057 0.000 1.809 140 W CB -0.544 28.887 29.460 -0.048 0.000 1.083 140 W HN -0.146 nan 8.180 nan 0.000 0.685 141 M N -0.439 119.245 119.600 0.141 0.000 2.562 141 M HA 0.100 4.440 4.480 -0.233 0.000 0.257 141 M C 0.098 176.483 176.300 0.141 0.000 1.099 141 M CA 1.038 56.407 55.300 0.115 0.000 1.099 141 M CB -0.989 31.671 32.600 0.100 0.000 1.427 141 M HN -0.341 nan 8.290 nan 0.000 0.489 142 T N 0.063 114.654 114.554 0.063 0.000 3.071 142 T HA 0.491 4.701 4.350 -0.233 0.000 0.311 142 T C -0.734 173.969 174.700 0.005 0.000 1.042 142 T CA -0.561 61.586 62.100 0.078 0.000 1.028 142 T CB 2.025 70.933 68.868 0.068 0.000 1.068 142 T HN -0.032 nan 8.240 nan 0.000 0.451 143 S N 2.604 118.345 115.700 0.068 0.000 2.548 143 S HA 0.584 4.915 4.470 -0.233 0.000 0.276 143 S C -0.437 174.259 174.600 0.161 0.000 1.129 143 S CA -0.881 57.395 58.200 0.126 0.000 0.931 143 S CB 1.162 64.551 63.200 0.315 0.000 1.068 143 S HN 0.544 nan 8.310 nan 0.000 0.480 144 L N 2.650 123.986 121.223 0.188 0.000 2.417 144 L HA 0.385 4.585 4.340 -0.233 0.000 0.268 144 L C 1.206 178.237 176.870 0.268 0.000 1.158 144 L CA -0.552 54.422 54.840 0.222 0.000 0.819 144 L CB 0.516 42.699 42.059 0.207 0.000 1.112 144 L HN 0.774 nan 8.230 nan 0.000 0.458 145 T N -1.343 113.356 114.554 0.242 0.000 2.868 145 T HA 0.194 4.404 4.350 -0.233 0.000 0.292 145 T C -1.898 172.932 174.700 0.216 0.000 1.028 145 T CA -1.645 60.599 62.100 0.242 0.000 1.059 145 T CB 1.108 70.106 68.868 0.217 0.000 0.991 145 T HN 0.364 nan 8.240 nan 0.000 0.531 146 P HA -0.090 nan 4.420 nan 0.000 0.219 146 P C 0.853 178.233 177.300 0.133 0.000 1.146 146 P CA 1.134 64.327 63.100 0.155 0.000 0.808 146 P CB -0.099 31.683 31.700 0.135 0.000 0.779 147 D N -2.423 118.058 120.400 0.135 0.000 2.340 147 D HA 0.111 4.611 4.640 -0.233 0.000 0.220 147 D C 1.424 177.827 176.300 0.172 0.000 1.039 147 D CA 0.549 54.625 54.000 0.127 0.000 0.866 147 D CB -1.070 39.790 40.800 0.101 0.000 0.913 147 D HN 0.170 nan 8.370 nan 0.000 0.523 148 G N 0.660 109.590 108.800 0.217 0.000 2.168 148 G HA2 -0.405 3.415 3.960 -0.233 0.000 0.263 148 G HA3 -0.405 3.415 3.960 -0.233 0.000 0.263 148 G C 1.002 176.065 174.900 0.271 0.000 0.977 148 G CA 0.616 45.929 45.100 0.354 0.000 0.659 148 G HN 0.474 nan 8.290 nan 0.000 0.533 149 K N -0.359 120.135 120.400 0.158 0.000 2.379 149 K HA 0.178 4.359 4.320 -0.233 0.000 0.194 149 K C 0.500 177.140 176.600 0.067 0.000 1.031 149 K CA 0.985 57.317 56.287 0.076 0.000 1.037 149 K CB 0.426 32.963 32.500 0.062 0.000 0.824 149 K HN 0.354 nan 8.250 nan 0.000 0.516 150 T N 0.927 115.552 114.554 0.118 0.000 2.893 150 T HA 0.392 4.603 4.350 -0.233 0.000 0.293 150 T C -1.364 173.421 174.700 0.142 0.000 1.027 150 T CA -0.681 61.490 62.100 0.118 0.000 0.988 150 T CB 2.058 71.021 68.868 0.159 0.000 1.043 150 T HN 0.013 nan 8.240 nan 0.000 0.461 151 L N 3.952 125.248 121.223 0.121 0.000 2.322 151 L HA 0.704 4.905 4.340 -0.233 0.000 0.281 151 L C -1.543 175.389 176.870 0.103 0.000 1.014 151 L CA -0.928 53.995 54.840 0.137 0.000 0.815 151 L CB 0.706 42.858 42.059 0.154 0.000 1.247 151 L HN 0.572 nan 8.230 nan 0.000 0.421 152 L N 5.571 126.822 121.223 0.047 0.000 2.329 152 L HA 0.576 4.777 4.340 -0.233 0.000 0.279 152 L C -0.792 176.088 176.870 0.016 0.000 1.014 152 L CA -0.626 54.146 54.840 -0.113 0.000 0.814 152 L CB 1.502 43.363 42.059 -0.330 0.000 1.257 152 L HN 0.548 nan 8.230 nan 0.000 0.424 153 F N 0.670 120.589 119.950 -0.052 0.000 2.576 153 F HA 0.542 4.930 4.527 -0.232 0.000 0.313 153 F C -0.873 174.957 175.800 0.050 0.000 1.078 153 F CA -1.335 56.673 58.000 0.012 0.000 0.921 153 F CB 0.871 39.886 39.000 0.024 0.000 1.232 153 F HN 0.267 nan 8.300 nan 0.000 0.459 154 Y N 2.799 123.193 120.300 0.156 0.000 2.359 154 Y HA 0.303 4.712 4.550 -0.234 0.000 0.330 154 Y C -0.183 175.850 175.900 0.222 0.000 1.143 154 Y CA -0.191 57.965 58.100 0.093 0.000 1.318 154 Y CB 0.912 39.467 38.460 0.159 0.000 1.234 154 Y HN 0.839 nan 8.280 nan 0.000 0.522 155 Q N 5.781 125.154 119.800 -0.712 0.000 2.333 155 Q HA 0.218 4.419 4.340 -0.233 0.000 0.267 155 Q C -0.859 174.560 176.000 -0.968 0.000 1.012 155 Q CA -0.580 54.908 55.803 -0.524 0.000 0.824 155 Q CB 1.087 29.684 28.738 -0.235 0.000 1.290 155 Q HN 0.864 nan 8.270 nan 0.000 0.449 156 F N 2.339 121.855 119.950 -0.722 0.000 2.222 156 F HA 0.287 4.678 4.527 -0.227 0.000 0.285 156 F C 0.495 176.126 175.800 -0.282 0.000 1.068 156 F CA 0.467 58.105 58.000 -0.603 0.000 1.265 156 F CB 0.534 38.878 39.000 -1.092 0.000 1.087 156 F HN 0.475 nan 8.300 nan 0.000 0.511 157 S N 0.842 116.399 115.700 -0.238 0.000 2.532 157 S HA 0.425 4.755 4.470 -0.233 0.000 0.301 157 S C -1.756 172.787 174.600 -0.095 0.000 1.083 157 S CA -1.517 56.570 58.200 -0.188 0.000 1.025 157 S CB 1.334 64.577 63.200 0.071 0.000 1.056 157 S HN 0.097 nan 8.310 nan 0.000 0.494 158 P HA 0.231 nan 4.420 nan 0.000 0.233 158 P C -0.095 177.089 177.300 -0.194 0.000 1.167 158 P CA 0.357 63.384 63.100 -0.123 0.000 0.770 158 P CB 0.085 31.742 31.700 -0.070 0.000 0.837 159 A N 0.239 122.928 122.820 -0.218 0.000 2.572 159 A HA 0.648 4.828 4.320 -0.233 0.000 0.295 159 A C -2.996 174.415 177.584 -0.289 0.000 1.072 159 A CA -1.909 49.990 52.037 -0.229 0.000 0.691 159 A CB 1.101 20.013 19.000 -0.147 0.000 1.291 159 A HN -0.204 nan 8.150 nan 0.000 0.404 160 P HA 0.423 nan 4.420 nan 0.000 0.267 160 P C -0.394 176.742 177.300 -0.272 0.000 1.209 160 P CA 0.507 63.421 63.100 -0.310 0.000 0.763 160 P CB 1.151 32.741 31.700 -0.183 0.000 0.816 161 A N 3.151 125.735 122.820 -0.394 0.000 2.609 161 A HA 0.633 4.813 4.320 -0.233 0.000 0.291 161 A C -1.455 175.925 177.584 -0.341 0.000 1.096 161 A CA -0.579 51.291 52.037 -0.279 0.000 0.684 161 A CB 1.521 20.382 19.000 -0.232 0.000 1.282 161 A HN 0.260 nan 8.150 nan 0.000 0.412 162 V N 0.943 120.693 119.914 -0.274 0.000 2.444 162 V HA 0.635 4.615 4.120 -0.233 0.000 0.294 162 V C 0.792 176.553 176.094 -0.555 0.000 1.022 162 V CA -0.109 61.953 62.300 -0.397 0.000 0.850 162 V CB 1.631 33.284 31.823 -0.283 0.000 0.992 162 V HN 1.366 nan 8.190 nan 0.000 0.426 163 G N 3.432 111.627 108.800 -1.009 0.000 2.403 163 G HA2 0.482 4.302 3.960 -0.233 0.000 0.259 163 G HA3 0.482 4.302 3.960 -0.233 0.000 0.259 163 G C -0.554 173.989 174.900 -0.596 0.000 1.244 163 G CA -0.222 44.321 45.100 -0.927 0.000 0.849 163 G HN 0.567 nan 8.290 nan 0.000 0.532 164 V N 2.941 122.596 119.914 -0.432 0.000 2.350 164 V HA 0.318 4.299 4.120 -0.233 0.000 0.276 164 V C -0.052 175.890 176.094 -0.255 0.000 1.028 164 V CA -0.576 61.505 62.300 -0.364 0.000 0.860 164 V CB 1.267 32.809 31.823 -0.467 0.000 0.990 164 V HN 0.490 nan 8.190 nan 0.000 0.453 165 V N 3.673 123.574 119.914 -0.022 0.000 2.409 165 V HA 0.369 4.350 4.120 -0.233 0.000 0.291 165 V C -0.324 175.787 176.094 0.029 0.000 1.020 165 V CA -0.618 61.724 62.300 0.070 0.000 0.848 165 V CB 1.922 33.885 31.823 0.233 0.000 0.990 165 V HN 0.879 nan 8.190 nan 0.000 0.430 166 D N 4.163 124.563 120.400 -0.000 0.000 2.365 166 D HA 0.301 4.801 4.640 -0.233 0.000 0.237 166 D C 0.865 177.159 176.300 -0.010 0.000 1.190 166 D CA -0.065 53.935 54.000 -0.000 0.000 0.867 166 D CB 1.204 41.996 40.800 -0.014 0.000 1.050 166 D HN 0.431 nan 8.370 nan 0.000 0.491 167 L N 2.743 123.948 121.223 -0.031 0.000 2.131 167 L HA 0.007 4.207 4.340 -0.233 0.000 0.206 167 L C 2.224 179.018 176.870 -0.127 0.000 1.087 167 L CA 0.537 55.312 54.840 -0.107 0.000 0.767 167 L CB -0.187 41.750 42.059 -0.204 0.000 0.917 167 L HN 0.506 nan 8.230 nan 0.000 0.441 168 E N 0.716 120.865 120.200 -0.086 0.000 2.072 168 E HA -0.164 4.046 4.350 -0.233 0.000 0.191 168 E C 1.985 178.556 176.600 -0.048 0.000 0.985 168 E CA 1.244 57.602 56.400 -0.069 0.000 0.801 168 E CB -0.014 29.667 29.700 -0.031 0.000 0.750 168 E HN 0.444 nan 8.360 nan 0.000 0.452 169 G N 0.039 108.820 108.800 -0.031 0.000 3.042 169 G HA2 -0.051 3.769 3.960 -0.233 0.000 0.212 169 G HA3 -0.051 3.769 3.960 -0.233 0.000 0.212 169 G C 0.073 174.960 174.900 -0.021 0.000 1.166 169 G CA -0.009 45.078 45.100 -0.021 0.000 0.767 169 G HN 0.184 nan 8.290 nan 0.000 0.546 170 K N -1.130 119.252 120.400 -0.030 0.000 3.162 170 K HA -0.119 4.062 4.320 -0.233 0.000 0.268 170 K C -0.079 176.527 176.600 0.010 0.000 1.062 170 K CA 0.360 56.633 56.287 -0.024 0.000 0.769 170 K CB -1.891 30.588 32.500 -0.036 0.000 1.274 170 K HN 0.670 nan 8.250 nan 0.000 0.478 171 A N 0.670 123.506 122.820 0.027 0.000 2.520 171 A HA 0.626 4.806 4.320 -0.233 0.000 0.298 171 A C -0.876 176.762 177.584 0.089 0.000 1.051 171 A CA -0.834 51.241 52.037 0.063 0.000 0.690 171 A CB 0.849 19.872 19.000 0.039 0.000 1.281 171 A HN 0.271 nan 8.150 nan 0.000 0.402 172 F N 2.699 122.664 119.950 0.025 0.000 2.538 172 F HA 0.356 4.743 4.527 -0.232 0.000 0.371 172 F C 1.022 176.839 175.800 0.029 0.000 1.087 172 F CA 0.351 58.377 58.000 0.043 0.000 1.250 172 F CB 0.787 39.820 39.000 0.055 0.000 1.110 172 F HN 0.626 nan 8.300 nan 0.000 0.570 173 K N 5.249 125.068 120.400 -0.968 0.000 2.167 173 K HA 0.192 4.373 4.320 -0.233 0.000 0.214 173 K C -0.040 176.031 176.600 -0.883 0.000 1.024 173 K CA 0.440 56.331 56.287 -0.660 0.000 0.951 173 K CB 0.077 32.340 32.500 -0.395 0.000 0.907 173 K HN 0.785 nan 8.250 nan 0.000 0.459 174 R N -0.620 119.220 120.500 -1.101 0.000 2.712 174 R HA 0.333 4.533 4.340 -0.233 0.000 0.272 174 R C -1.019 175.065 176.300 -0.359 0.000 1.032 174 R CA -0.800 54.971 56.100 -0.548 0.000 0.874 174 R CB 0.483 30.641 30.300 -0.237 0.000 1.256 174 R HN -0.158 nan 8.270 nan 0.000 0.468 175 M N 2.486 122.096 119.600 0.016 0.000 2.146 175 M HA 0.326 4.667 4.480 -0.233 0.000 0.357 175 M C -0.456 175.762 176.300 -0.137 0.000 1.261 175 M CA -0.569 54.708 55.300 -0.038 0.000 1.106 175 M CB 0.430 33.056 32.600 0.042 0.000 1.612 175 M HN 0.503 nan 8.290 nan 0.000 0.470 176 L N 3.636 124.733 121.223 -0.211 0.000 2.265 176 L HA 0.281 4.481 4.340 -0.233 0.000 0.288 176 L C 0.273 177.080 176.870 -0.105 0.000 1.058 176 L CA -0.707 54.041 54.840 -0.154 0.000 0.809 176 L CB 0.487 42.437 42.059 -0.181 0.000 1.179 176 L HN 0.483 nan 8.230 nan 0.000 0.429 177 D N 2.968 123.324 120.400 -0.074 0.000 2.425 177 D HA 0.311 4.812 4.640 -0.233 0.000 0.247 177 D C 0.003 176.273 176.300 -0.049 0.000 1.147 177 D CA 0.226 54.185 54.000 -0.068 0.000 0.879 177 D CB 1.838 42.605 40.800 -0.054 0.000 1.179 177 D HN 0.288 nan 8.370 nan 0.000 0.456 178 V N 0.047 119.930 119.914 -0.051 0.000 3.141 178 V HA 0.692 4.673 4.120 -0.233 0.000 0.312 178 V C -2.704 173.369 176.094 -0.035 0.000 1.157 178 V CA -2.075 60.208 62.300 -0.028 0.000 1.041 178 V CB 1.530 33.373 31.823 0.033 0.000 1.071 178 V HN 0.246 nan 8.190 nan 0.000 0.441 179 P HA 0.233 nan 4.420 nan 0.000 0.288 179 P C -0.811 176.464 177.300 -0.042 0.000 1.291 179 P CA -0.236 62.867 63.100 0.006 0.000 0.766 179 P CB 0.183 31.938 31.700 0.092 0.000 1.242 180 D N 0.147 120.536 120.400 -0.018 0.000 2.498 180 D HA 0.156 4.657 4.640 -0.233 0.000 0.229 180 D C -0.478 175.727 176.300 -0.159 0.000 1.188 180 D CA 0.482 54.443 54.000 -0.066 0.000 1.028 180 D CB -0.808 40.041 40.800 0.081 0.000 1.087 180 D HN 0.191 nan 8.370 nan 0.000 0.510 181 c N 1.508 119.801 118.600 -0.512 0.000 3.173 181 c HA 0.570 5.001 4.570 -0.233 0.000 0.310 181 c C -0.924 172.677 174.090 -0.816 0.000 1.306 181 c CA -0.988 55.101 56.329 -0.401 0.000 1.426 181 c CB 1.176 43.671 42.510 -0.025 0.000 1.800 181 c HN 0.426 nan 8.230 nan 0.000 0.470 182 Y N -0.723 119.671 120.300 0.155 0.000 2.524 182 Y HA 0.660 5.071 4.550 -0.232 0.000 0.347 182 Y C -0.048 175.969 175.900 0.195 0.000 1.005 182 Y CA -0.352 57.682 58.100 -0.109 0.000 1.025 182 Y CB 0.778 39.251 38.460 0.022 0.000 1.275 182 Y HN 0.987 nan 8.280 nan 0.000 0.460 183 H N 0.098 119.164 119.070 -0.008 0.000 4.747 183 H HA -0.064 4.352 4.556 -0.233 0.000 0.260 183 H C -1.664 173.529 175.328 -0.224 0.000 0.537 183 H CA 0.261 56.268 56.048 -0.068 0.000 0.689 183 H CB -0.352 29.422 29.762 0.020 0.000 0.913 183 H HN 0.655 nan 8.280 nan 0.000 0.306 184 I N 1.762 122.101 120.570 -0.384 0.000 2.534 184 I HA 0.277 4.308 4.170 -0.233 0.000 0.286 184 I C -0.907 174.919 176.117 -0.485 0.000 1.094 184 I CA -0.303 60.842 61.300 -0.258 0.000 1.055 184 I CB 1.044 38.932 38.000 -0.187 0.000 1.225 184 I HN 0.247 nan 8.210 nan 0.000 0.435 185 F N 6.704 126.747 119.950 0.155 0.000 2.359 185 F HA 0.476 4.863 4.527 -0.233 0.000 0.370 185 F C -2.492 173.367 175.800 0.098 0.000 1.077 185 F CA -2.663 55.172 58.000 -0.276 0.000 1.136 185 F CB 0.824 39.213 39.000 -1.019 0.000 1.387 185 F HN 0.145 nan 8.300 nan 0.000 0.468 186 P HA 0.214 nan 4.420 nan 0.000 0.275 186 P C 0.659 178.237 177.300 0.463 0.000 1.227 186 P CA -0.128 63.257 63.100 0.475 0.000 0.781 186 P CB 1.103 33.045 31.700 0.404 0.000 0.906 187 T N -1.174 113.618 114.554 0.397 0.000 3.004 187 T HA 0.648 4.858 4.350 -0.233 0.000 0.266 187 T C 0.343 175.174 174.700 0.219 0.000 0.986 187 T CA -0.037 62.255 62.100 0.320 0.000 0.902 187 T CB 0.199 69.267 68.868 0.333 0.000 1.118 187 T HN 0.505 nan 8.240 nan 0.000 0.522 188 A N 1.336 124.279 122.820 0.204 0.000 2.536 188 A HA 0.739 4.919 4.320 -0.233 0.000 0.293 188 A C -2.479 175.181 177.584 0.127 0.000 1.119 188 A CA -1.278 50.836 52.037 0.129 0.000 0.654 188 A CB 0.218 19.257 19.000 0.066 0.000 1.291 188 A HN -0.096 nan 8.150 nan 0.000 0.439 189 P HA -0.059 nan 4.420 nan 0.000 0.219 189 P C -0.008 177.284 177.300 -0.015 0.000 1.146 189 P CA 2.109 65.245 63.100 0.059 0.000 0.808 189 P CB 0.076 31.786 31.700 0.017 0.000 0.779 190 D N -3.504 116.789 120.400 -0.178 0.000 2.785 190 D HA 0.104 4.604 4.640 -0.233 0.000 0.324 190 D C -0.671 175.368 176.300 -0.434 0.000 1.523 190 D CA -0.281 53.303 54.000 -0.693 0.000 0.789 190 D CB -0.547 39.702 40.800 -0.918 0.000 1.171 190 D HN -0.111 nan 8.370 nan 0.000 0.447 191 T N 0.599 115.146 114.554 -0.011 0.000 2.952 191 T HA 0.649 4.860 4.350 -0.233 0.000 0.305 191 T C -0.867 173.970 174.700 0.228 0.000 1.064 191 T CA -0.772 61.331 62.100 0.005 0.000 1.008 191 T CB 1.406 70.250 68.868 -0.040 0.000 1.078 191 T HN 0.218 nan 8.240 nan 0.000 0.459 192 F N 0.420 120.394 119.950 0.040 0.000 2.668 192 F HA 0.881 5.269 4.527 -0.232 0.000 0.309 192 F C -2.220 173.561 175.800 -0.032 0.000 1.117 192 F CA -1.767 56.307 58.000 0.124 0.000 0.951 192 F CB 0.963 40.072 39.000 0.181 0.000 1.323 192 F HN 0.403 nan 8.300 nan 0.000 0.451 193 F N 2.133 122.249 119.950 0.277 0.000 2.523 193 F HA 0.831 5.218 4.527 -0.233 0.000 0.329 193 F C -0.028 176.031 175.800 0.431 0.000 1.061 193 F CA -0.878 57.250 58.000 0.213 0.000 0.967 193 F CB 2.285 41.375 39.000 0.150 0.000 1.218 193 F HN 0.411 nan 8.300 nan 0.000 0.480 194 M N 1.400 121.334 119.600 0.555 0.000 2.575 194 M HA 0.299 4.640 4.480 -0.233 0.000 0.284 194 M C -1.319 175.354 176.300 0.622 0.000 1.253 194 M CA -0.776 54.847 55.300 0.539 0.000 0.861 194 M CB 2.835 35.637 32.600 0.336 0.000 1.733 194 M HN 0.565 nan 8.290 nan 0.000 0.462 195 H N 0.738 120.180 119.070 0.620 0.000 2.459 195 H HA 0.492 4.908 4.556 -0.233 0.000 0.332 195 H C -1.699 173.901 175.328 0.453 0.000 1.094 195 H CA -0.439 55.934 56.048 0.541 0.000 1.224 195 H CB 1.215 31.288 29.762 0.519 0.000 1.449 195 H HN 0.765 nan 8.280 nan 0.000 0.484 196 c N 5.084 123.543 118.600 -0.235 0.000 2.391 196 c HA 0.247 4.678 4.570 -0.233 0.000 0.339 196 c C 2.090 176.113 174.090 -0.111 0.000 1.205 196 c CA -0.778 55.527 56.329 -0.040 0.000 1.937 196 c CB 1.161 43.747 42.510 0.126 0.000 2.341 196 c HN 0.992 nan 8.230 nan 0.000 0.516 197 R N 1.384 121.976 120.500 0.153 0.000 2.174 197 R HA -0.206 3.995 4.340 -0.233 0.000 0.253 197 R C 1.347 177.649 176.300 0.002 0.000 1.165 197 R CA 2.517 58.699 56.100 0.136 0.000 0.984 197 R CB -0.147 30.276 30.300 0.206 0.000 0.873 197 R HN 0.934 nan 8.270 nan 0.000 0.456 198 D N -2.030 118.342 120.400 -0.046 0.000 2.339 198 D HA 0.052 4.552 4.640 -0.233 0.000 0.217 198 D C 1.035 177.191 176.300 -0.241 0.000 1.050 198 D CA 0.855 54.788 54.000 -0.111 0.000 0.856 198 D CB 0.345 41.090 40.800 -0.093 0.000 0.922 198 D HN 0.375 nan 8.370 nan 0.000 0.518 199 G N 0.227 108.836 108.800 -0.318 0.000 2.157 199 G HA2 -0.244 3.577 3.960 -0.233 0.000 0.239 199 G HA3 -0.244 3.577 3.960 -0.233 0.000 0.239 199 G C 0.313 175.002 174.900 -0.352 0.000 0.982 199 G CA 0.362 45.052 45.100 -0.683 0.000 0.650 199 G HN 0.807 nan 8.290 nan 0.000 0.527 200 S N -0.455 115.239 115.700 -0.011 0.000 2.693 200 S HA 0.837 5.168 4.470 -0.233 0.000 0.276 200 S C 0.287 175.172 174.600 0.474 0.000 1.192 200 S CA -0.882 57.487 58.200 0.282 0.000 0.994 200 S CB 1.953 65.331 63.200 0.297 0.000 1.012 200 S HN 0.629 nan 8.310 nan 0.000 0.550 201 L N 1.030 122.589 121.223 0.559 0.000 2.360 201 L HA 0.714 4.915 4.340 -0.233 0.000 0.271 201 L C 0.233 177.264 176.870 0.269 0.000 1.057 201 L CA -0.971 54.155 54.840 0.476 0.000 0.803 201 L CB 1.469 43.804 42.059 0.460 0.000 1.207 201 L HN 0.906 nan 8.230 nan 0.000 0.445 202 A N 2.629 125.514 122.820 0.109 0.000 2.318 202 A HA 0.455 4.635 4.320 -0.233 0.000 0.324 202 A C -0.618 176.812 177.584 -0.256 0.000 1.170 202 A CA -0.612 51.285 52.037 -0.233 0.000 0.810 202 A CB 1.036 19.778 19.000 -0.430 0.000 1.198 202 A HN 0.676 nan 8.150 nan 0.000 0.484 203 K N 2.420 122.541 120.400 -0.465 0.000 2.201 203 K HA 0.570 4.750 4.320 -0.233 0.000 0.278 203 K C -1.422 174.782 176.600 -0.660 0.000 1.027 203 K CA -0.234 55.489 56.287 -0.941 0.000 0.909 203 K CB 0.979 32.942 32.500 -0.895 0.000 1.062 203 K HN 0.432 nan 8.250 nan 0.000 0.465 204 V N 2.836 122.267 119.914 -0.806 0.000 2.483 204 V HA 0.546 4.527 4.120 -0.233 0.000 0.297 204 V C -0.705 175.045 176.094 -0.573 0.000 1.027 204 V CA -0.978 60.902 62.300 -0.700 0.000 0.855 204 V CB 1.281 32.449 31.823 -1.093 0.000 0.995 204 V HN 0.886 nan 8.190 nan 0.000 0.424 205 A N 5.604 128.250 122.820 -0.289 0.000 2.330 205 A HA 0.980 5.160 4.320 -0.233 0.000 0.313 205 A C -0.951 176.602 177.584 -0.051 0.000 1.124 205 A CA -0.454 51.467 52.037 -0.194 0.000 0.774 205 A CB 1.016 19.896 19.000 -0.198 0.000 1.198 205 A HN 1.067 nan 8.150 nan 0.000 0.465 206 F N 0.970 120.876 119.950 -0.073 0.000 2.551 206 F HA 0.837 5.225 4.527 -0.232 0.000 0.316 206 F C 0.401 176.188 175.800 -0.022 0.000 1.089 206 F CA -0.838 57.139 58.000 -0.038 0.000 0.915 206 F CB 1.026 40.028 39.000 0.002 0.000 1.186 206 F HN 0.689 nan 8.300 nan 0.000 0.456 207 G N 0.922 109.757 108.800 0.058 0.000 2.543 207 G HA2 0.375 4.195 3.960 -0.233 0.000 0.290 207 G HA3 0.375 4.195 3.960 -0.233 0.000 0.290 207 G C 0.418 175.396 174.900 0.130 0.000 1.310 207 G CA -0.250 44.857 45.100 0.013 0.000 1.025 207 G HN 0.833 nan 8.290 nan 0.000 0.502 208 T N -0.595 113.998 114.554 0.064 0.000 2.680 208 T HA -0.142 4.068 4.350 -0.233 0.000 0.268 208 T C 0.873 175.610 174.700 0.062 0.000 1.033 208 T CA 2.110 64.250 62.100 0.067 0.000 1.152 208 T CB -0.275 68.609 68.868 0.027 0.000 0.859 208 T HN 0.747 nan 8.240 nan 0.000 0.452 209 E N -0.701 119.531 120.200 0.053 0.000 2.449 209 E HA 0.482 4.692 4.350 -0.233 0.000 0.278 209 E C -0.318 176.304 176.600 0.036 0.000 0.992 209 E CA -0.501 55.919 56.400 0.033 0.000 0.807 209 E CB 1.662 31.371 29.700 0.016 0.000 1.350 209 E HN 0.323 nan 8.360 nan 0.000 0.462 210 G N 0.589 109.402 108.800 0.022 0.000 2.756 210 G HA2 -0.175 3.645 3.960 -0.233 0.000 0.678 210 G HA3 -0.175 3.645 3.960 -0.233 0.000 0.678 210 G C -0.254 174.659 174.900 0.021 0.000 1.349 210 G CA -0.333 44.777 45.100 0.017 0.000 0.847 210 G HN 0.608 nan 8.290 nan 0.000 0.548 211 T N 3.214 117.774 114.554 0.010 0.000 2.934 211 T HA 0.438 4.649 4.350 -0.233 0.000 0.306 211 T C -0.961 173.751 174.700 0.020 0.000 1.042 211 T CA 0.387 62.491 62.100 0.006 0.000 1.145 211 T CB 0.243 69.109 68.868 -0.003 0.000 0.982 211 T HN 0.651 nan 8.240 nan 0.000 0.544 212 P HA 0.230 nan 4.420 nan 0.000 0.272 212 P C -0.661 176.630 177.300 -0.016 0.000 1.230 212 P CA -0.439 62.683 63.100 0.037 0.000 0.788 212 P CB 0.548 32.267 31.700 0.031 0.000 0.949 213 E N 1.157 121.334 120.200 -0.039 0.000 2.194 213 E HA 0.341 4.551 4.350 -0.233 0.000 0.284 213 E C -0.975 175.556 176.600 -0.116 0.000 1.035 213 E CA -0.191 56.170 56.400 -0.066 0.000 0.836 213 E CB -0.256 29.405 29.700 -0.065 0.000 1.070 213 E HN 0.271 nan 8.360 nan 0.000 0.401 214 I N 4.628 125.138 120.570 -0.100 0.000 2.355 214 I HA 0.277 4.308 4.170 -0.233 0.000 0.288 214 I C -0.603 175.448 176.117 -0.109 0.000 0.999 214 I CA -0.474 60.738 61.300 -0.146 0.000 1.163 214 I CB 1.915 39.840 38.000 -0.125 0.000 1.316 214 I HN 0.460 nan 8.210 nan 0.000 0.454 215 T N 4.241 118.697 114.554 -0.164 0.000 2.791 215 T HA 0.381 4.591 4.350 -0.233 0.000 0.288 215 T C -0.289 174.376 174.700 -0.059 0.000 0.999 215 T CA -0.601 61.459 62.100 -0.066 0.000 0.952 215 T CB 0.493 69.321 68.868 -0.066 0.000 0.938 215 T HN 0.344 nan 8.240 nan 0.000 0.444 216 H N 2.043 121.125 119.070 0.021 0.000 2.505 216 H HA 0.380 4.796 4.556 -0.233 0.000 0.351 216 H C 0.980 176.379 175.328 0.118 0.000 1.151 216 H CA -0.087 56.002 56.048 0.067 0.000 1.339 216 H CB 1.487 31.277 29.762 0.047 0.000 1.483 216 H HN 0.694 nan 8.280 nan 0.000 0.558 217 T N -0.697 114.050 114.554 0.323 0.000 2.824 217 T HA 0.148 4.359 4.350 -0.233 0.000 0.277 217 T C 0.339 175.174 174.700 0.226 0.000 0.975 217 T CA -1.178 61.117 62.100 0.325 0.000 0.966 217 T CB 0.838 70.024 68.868 0.531 0.000 1.054 217 T HN 0.687 nan 8.240 nan 0.000 0.533 218 E N 0.308 120.591 120.200 0.138 0.000 2.459 218 E HA 0.144 4.354 4.350 -0.233 0.000 0.264 218 E C -0.584 176.022 176.600 0.011 0.000 1.055 218 E CA -0.858 55.547 56.400 0.009 0.000 0.957 218 E CB 0.168 29.807 29.700 -0.103 0.000 0.952 218 E HN 0.401 nan 8.360 nan 0.000 0.448 219 V N 3.938 123.819 119.914 -0.055 0.000 2.540 219 V HA -0.103 3.878 4.120 -0.233 0.000 0.297 219 V C 0.487 176.464 176.094 -0.195 0.000 1.024 219 V CA 0.551 62.768 62.300 -0.139 0.000 1.105 219 V CB -0.690 31.012 31.823 -0.201 0.000 0.938 219 V HN 0.762 nan 8.190 nan 0.000 0.482 220 F N 3.203 122.948 119.950 -0.340 0.000 2.706 220 F HA 0.469 4.856 4.527 -0.233 0.000 0.313 220 F C 0.377 176.040 175.800 -0.228 0.000 1.096 220 F CA -0.464 57.308 58.000 -0.381 0.000 1.219 220 F CB -0.222 38.453 39.000 -0.541 0.000 1.051 220 F HN 0.649 nan 8.300 nan 0.000 0.568 221 H N -1.626 117.049 119.070 -0.658 0.000 3.012 221 H HA 0.731 5.148 4.556 -0.232 0.000 0.367 221 H C -3.330 171.778 175.328 -0.367 0.000 1.211 221 H CA -2.487 53.250 56.048 -0.519 0.000 1.139 221 H CB 0.937 30.230 29.762 -0.782 0.000 1.838 221 H HN -0.205 nan 8.280 nan 0.000 0.550 222 P HA 0.130 nan 4.420 nan 0.000 0.277 222 P C -0.065 177.141 177.300 -0.158 0.000 1.271 222 P CA -0.440 62.552 63.100 -0.180 0.000 0.795 222 P CB 1.442 33.061 31.700 -0.135 0.000 1.101 223 E N -0.193 119.908 120.200 -0.165 0.000 2.358 223 E HA -0.107 4.103 4.350 -0.233 0.000 0.195 223 E C 0.698 177.137 176.600 -0.269 0.000 1.010 223 E CA 0.806 57.128 56.400 -0.130 0.000 0.856 223 E CB -0.098 29.564 29.700 -0.064 0.000 0.795 223 E HN 0.554 nan 8.360 nan 0.000 0.504 224 D N 0.778 120.961 120.400 -0.362 0.000 2.328 224 D HA -0.064 4.437 4.640 -0.233 0.000 0.221 224 D C 0.185 175.882 176.300 -1.005 0.000 1.072 224 D CA 0.076 53.720 54.000 -0.594 0.000 0.850 224 D CB -0.115 40.552 40.800 -0.221 0.000 0.922 224 D HN 0.058 nan 8.370 nan 0.000 0.516 225 E N 0.315 120.026 120.200 -0.816 0.000 2.113 225 E HA 0.256 4.466 4.350 -0.233 0.000 0.273 225 E C -1.182 174.922 176.600 -0.828 0.000 0.924 225 E CA -0.743 55.254 56.400 -0.672 0.000 0.764 225 E CB 0.482 30.010 29.700 -0.285 0.000 1.104 225 E HN -0.142 nan 8.360 nan 0.000 0.406 226 F N 4.878 124.566 119.950 -0.436 0.000 2.350 226 F HA 0.266 4.656 4.527 -0.229 0.000 0.365 226 F C -0.339 175.084 175.800 -0.629 0.000 1.122 226 F CA -0.881 56.700 58.000 -0.699 0.000 1.139 226 F CB 0.483 38.745 39.000 -1.230 0.000 1.220 226 F HN 0.394 nan 8.300 nan 0.000 0.499 227 L N 5.459 126.449 121.223 -0.388 0.000 2.325 227 L HA 0.286 4.487 4.340 -0.233 0.000 0.284 227 L C 0.612 177.524 176.870 0.070 0.000 1.089 227 L CA -0.440 54.180 54.840 -0.366 0.000 0.836 227 L CB -0.216 41.149 42.059 -1.157 0.000 1.184 227 L HN 0.492 nan 8.230 nan 0.000 0.444 228 I N 0.069 120.844 120.570 0.342 0.000 3.141 228 I HA -0.083 3.948 4.170 -0.233 0.000 0.295 228 I C 0.979 177.312 176.117 0.361 0.000 1.252 228 I CA 0.278 61.821 61.300 0.405 0.000 1.406 228 I CB 0.444 38.656 38.000 0.353 0.000 1.333 228 I HN 0.536 nan 8.210 nan 0.000 0.594 229 N N 1.555 120.300 118.700 0.075 0.000 2.467 229 N HA -0.044 4.556 4.740 -0.233 0.000 0.184 229 N C -0.139 175.028 175.510 -0.572 0.000 1.106 229 N CA 0.844 53.701 53.050 -0.322 0.000 0.892 229 N CB -0.360 37.527 38.487 -1.001 0.000 0.969 229 N HN 0.679 nan 8.380 nan 0.000 0.454 230 H N 0.046 118.970 119.070 -0.244 0.000 2.351 230 H HA 0.268 4.684 4.556 -0.234 0.000 0.232 230 H C -2.148 173.074 175.328 -0.177 0.000 1.452 230 H CA -1.586 54.348 56.048 -0.189 0.000 1.236 230 H CB 0.503 30.133 29.762 -0.219 0.000 1.579 230 H HN 0.146 nan 8.280 nan 0.000 0.535 231 P HA 0.175 nan 4.420 nan 0.000 0.272 231 P C -0.208 176.972 177.300 -0.201 0.000 1.240 231 P CA -0.348 62.370 63.100 -0.636 0.000 0.791 231 P CB 1.248 31.905 31.700 -1.739 0.000 0.978 232 A N 1.638 124.371 122.820 -0.145 0.000 2.312 232 A HA 0.539 4.720 4.320 -0.233 0.000 0.326 232 A C -1.394 176.114 177.584 -0.126 0.000 1.172 232 A CA -0.361 51.697 52.037 0.035 0.000 0.821 232 A CB 0.359 19.445 19.000 0.142 0.000 1.166 232 A HN 0.582 nan 8.150 nan 0.000 0.493 233 Y N 1.810 121.966 120.300 -0.241 0.000 2.354 233 Y HA 0.512 4.922 4.550 -0.233 0.000 0.330 233 Y C -0.206 175.596 175.900 -0.164 0.000 1.011 233 Y CA -0.743 57.054 58.100 -0.504 0.000 1.099 233 Y CB 1.971 39.754 38.460 -1.128 0.000 1.179 233 Y HN 0.565 nan 8.280 nan 0.000 0.442 234 S N 5.770 121.130 115.700 -0.567 0.000 2.415 234 S HA 0.143 4.474 4.470 -0.233 0.000 0.313 234 S C 0.992 175.081 174.600 -0.851 0.000 1.067 234 S CA -0.326 57.632 58.200 -0.403 0.000 1.099 234 S CB 0.761 63.959 63.200 -0.003 0.000 0.991 234 S HN 1.007 nan 8.310 nan 0.000 0.491 235 Q N 4.614 123.916 119.800 -0.830 0.000 2.096 235 Q HA -0.136 4.065 4.340 -0.233 0.000 0.204 235 Q C 1.607 177.470 176.000 -0.230 0.000 0.982 235 Q CA 1.688 57.136 55.803 -0.591 0.000 0.850 235 Q CB -0.028 28.663 28.738 -0.078 0.000 0.901 235 Q HN 0.717 nan 8.270 nan 0.000 0.422 236 K N -0.621 119.697 120.400 -0.137 0.000 2.148 236 K HA -0.077 4.103 4.320 -0.233 0.000 0.204 236 K C 1.807 178.375 176.600 -0.054 0.000 1.050 236 K CA 0.988 57.241 56.287 -0.056 0.000 0.942 236 K CB 0.023 32.504 32.500 -0.031 0.000 0.724 236 K HN 0.262 nan 8.250 nan 0.000 0.446 237 A N 0.233 123.006 122.820 -0.079 0.000 2.081 237 A HA 0.170 4.350 4.320 -0.233 0.000 0.214 237 A C 1.404 178.939 177.584 -0.083 0.000 1.158 237 A CA 0.779 52.793 52.037 -0.038 0.000 0.724 237 A CB -0.171 18.869 19.000 0.067 0.000 0.826 237 A HN 0.353 nan 8.150 nan 0.000 0.463 238 G N -0.661 108.048 108.800 -0.151 0.000 2.249 238 G HA2 -0.272 3.548 3.960 -0.233 0.000 0.273 238 G HA3 -0.272 3.548 3.960 -0.233 0.000 0.273 238 G C 0.158 174.985 174.900 -0.121 0.000 1.036 238 G CA 0.645 45.697 45.100 -0.081 0.000 0.824 238 G HN 0.696 nan 8.290 nan 0.000 0.504 239 R N -0.173 120.190 120.500 -0.229 0.000 2.255 239 R HA 0.695 4.896 4.340 -0.233 0.000 0.326 239 R C -0.162 175.953 176.300 -0.308 0.000 0.986 239 R CA -0.903 54.998 56.100 -0.331 0.000 0.847 239 R CB 0.620 30.570 30.300 -0.584 0.000 1.111 239 R HN 0.257 nan 8.270 nan 0.000 0.452 240 L N 5.478 126.510 121.223 -0.317 0.000 2.272 240 L HA 0.519 4.719 4.340 -0.233 0.000 0.289 240 L C -1.084 175.573 176.870 -0.356 0.000 1.032 240 L CA -0.964 53.636 54.840 -0.401 0.000 0.810 240 L CB 1.561 43.255 42.059 -0.608 0.000 1.205 240 L HN 0.438 nan 8.230 nan 0.000 0.422 241 V N 4.731 124.449 119.914 -0.327 0.000 2.313 241 V HA 0.302 4.282 4.120 -0.233 0.000 0.278 241 V C -0.842 175.205 176.094 -0.079 0.000 1.017 241 V CA -0.525 61.666 62.300 -0.182 0.000 0.823 241 V CB 1.513 33.228 31.823 -0.179 0.000 1.010 241 V HN 0.640 nan 8.190 nan 0.000 0.443 242 W N 8.387 129.645 121.300 -0.070 0.000 2.338 242 W HA 0.499 5.018 4.660 -0.234 0.000 0.315 242 W C -2.829 173.734 176.519 0.074 0.000 1.005 242 W CA -2.858 54.479 57.345 -0.012 0.000 1.380 242 W CB 2.204 31.648 29.460 -0.027 0.000 1.235 242 W HN 0.394 nan 8.180 nan 0.000 0.409 243 P HA 0.214 nan 4.420 nan 0.000 0.277 243 P C 0.191 177.658 177.300 0.278 0.000 1.240 243 P CA 0.282 63.538 63.100 0.260 0.000 0.798 243 P CB 1.295 33.118 31.700 0.204 0.000 0.979 244 T N -1.420 113.232 114.554 0.163 0.000 2.910 244 T HA 0.255 4.466 4.350 -0.233 0.000 0.279 244 T C 0.856 175.701 174.700 0.243 0.000 0.989 244 T CA -0.254 61.914 62.100 0.114 0.000 0.968 244 T CB 0.088 68.958 68.868 0.004 0.000 1.135 244 T HN 0.153 nan 8.240 nan 0.000 0.562 245 Y N 0.914 121.242 120.300 0.048 0.000 2.365 245 Y HA -0.036 4.375 4.550 -0.231 0.000 0.287 245 Y C 2.891 178.794 175.900 0.005 0.000 1.162 245 Y CA 1.501 59.613 58.100 0.020 0.000 1.260 245 Y CB -1.349 37.092 38.460 -0.031 0.000 0.976 245 Y HN 0.912 nan 8.280 nan 0.000 0.548 246 T N -5.090 109.556 114.554 0.154 0.000 3.054 246 T HA 0.440 4.650 4.350 -0.233 0.000 0.255 246 T C 1.637 176.378 174.700 0.068 0.000 1.035 246 T CA 0.509 62.657 62.100 0.080 0.000 0.941 246 T CB 0.195 69.084 68.868 0.034 0.000 1.026 246 T HN 0.354 nan 8.240 nan 0.000 0.533 247 G N 1.533 110.382 108.800 0.081 0.000 2.176 247 G HA2 -0.225 3.595 3.960 -0.233 0.000 0.232 247 G HA3 -0.225 3.595 3.960 -0.233 0.000 0.232 247 G C -0.055 174.857 174.900 0.020 0.000 0.986 247 G CA 0.039 45.179 45.100 0.067 0.000 0.643 247 G HN 0.790 nan 8.290 nan 0.000 0.522 248 K N 0.548 120.942 120.400 -0.010 0.000 2.382 248 K HA 0.530 4.711 4.320 -0.233 0.000 0.275 248 K C -0.147 176.393 176.600 -0.099 0.000 1.009 248 K CA -0.099 56.138 56.287 -0.084 0.000 0.970 248 K CB 0.122 32.542 32.500 -0.133 0.000 0.934 248 K HN 0.268 nan 8.250 nan 0.000 0.479 249 I N 4.991 125.471 120.570 -0.151 0.000 2.468 249 I HA 0.162 4.192 4.170 -0.233 0.000 0.285 249 I C -0.394 175.633 176.117 -0.150 0.000 1.039 249 I CA -0.813 60.441 61.300 -0.078 0.000 1.074 249 I CB 1.418 39.414 38.000 -0.007 0.000 1.228 249 I HN 0.579 nan 8.210 nan 0.000 0.436 250 H N 5.948 125.095 119.070 0.128 0.000 2.502 250 H HA 0.390 4.807 4.556 -0.233 0.000 0.327 250 H C -0.654 174.716 175.328 0.069 0.000 1.099 250 H CA -0.273 55.870 56.048 0.157 0.000 1.323 250 H CB 1.634 31.599 29.762 0.340 0.000 1.450 250 H HN 0.501 nan 8.280 nan 0.000 0.502 251 Q N 2.500 122.358 119.800 0.096 0.000 2.333 251 Q HA 0.390 4.590 4.340 -0.233 0.000 0.267 251 Q C -0.763 175.146 176.000 -0.151 0.000 1.012 251 Q CA -0.951 54.819 55.803 -0.056 0.000 0.824 251 Q CB 2.062 30.745 28.738 -0.092 0.000 1.290 251 Q HN 0.425 nan 8.270 nan 0.000 0.449 252 I N 1.583 121.962 120.570 -0.318 0.000 2.389 252 I HA 0.129 4.160 4.170 -0.233 0.000 0.288 252 I C -0.320 175.523 176.117 -0.456 0.000 0.999 252 I CA -0.560 60.415 61.300 -0.542 0.000 1.129 252 I CB 1.403 38.907 38.000 -0.827 0.000 1.288 252 I HN 0.397 nan 8.210 nan 0.000 0.444 253 D N 6.647 126.811 120.400 -0.393 0.000 2.344 253 D HA 0.197 4.698 4.640 -0.233 0.000 0.253 253 D C 0.365 176.450 176.300 -0.358 0.000 1.255 253 D CA 0.259 54.076 54.000 -0.305 0.000 0.894 253 D CB 0.839 41.515 40.800 -0.206 0.000 1.067 253 D HN 0.489 nan 8.370 nan 0.000 0.492 254 L N 2.789 123.809 121.223 -0.337 0.000 2.769 254 L HA 0.025 4.226 4.340 -0.233 0.000 0.240 254 L C 2.165 178.947 176.870 -0.148 0.000 1.163 254 L CA -0.121 54.488 54.840 -0.385 0.000 0.962 254 L CB 0.064 41.807 42.059 -0.526 0.000 1.258 254 L HN 0.298 nan 8.230 nan 0.000 0.513 255 S N -0.687 114.949 115.700 -0.107 0.000 2.442 255 S HA -0.175 4.156 4.470 -0.233 0.000 0.236 255 S C 1.970 176.563 174.600 -0.012 0.000 1.007 255 S CA 1.294 59.470 58.200 -0.040 0.000 0.965 255 S CB -0.308 62.866 63.200 -0.043 0.000 0.773 255 S HN 0.529 nan 8.310 nan 0.000 0.504 256 S N -0.006 115.678 115.700 -0.027 0.000 2.575 256 S HA 0.458 4.789 4.470 -0.233 0.000 0.215 256 S C 1.617 176.245 174.600 0.047 0.000 0.966 256 S CA 0.472 58.675 58.200 0.004 0.000 0.911 256 S CB -0.536 62.659 63.200 -0.008 0.000 0.780 256 S HN 1.458 nan 8.310 nan 0.000 0.514 257 G N 0.689 109.539 108.800 0.083 0.000 2.168 257 G HA2 -0.200 3.621 3.960 -0.233 0.000 0.263 257 G HA3 -0.200 3.621 3.960 -0.233 0.000 0.263 257 G C -0.365 174.729 174.900 0.324 0.000 0.977 257 G CA 0.462 45.692 45.100 0.216 0.000 0.659 257 G HN 0.584 nan 8.290 nan 0.000 0.533 258 D N -0.123 120.385 120.400 0.181 0.000 2.433 258 D HA 0.661 5.161 4.640 -0.233 0.000 0.236 258 D C 0.236 176.499 176.300 -0.063 0.000 1.026 258 D CA 0.368 54.486 54.000 0.196 0.000 0.884 258 D CB 1.673 42.531 40.800 0.098 0.000 1.384 258 D HN 0.536 nan 8.370 nan 0.000 0.477 259 A N 1.861 124.608 122.820 -0.121 0.000 2.309 259 A HA 0.385 4.565 4.320 -0.233 0.000 0.290 259 A C -0.208 177.163 177.584 -0.356 0.000 1.206 259 A CA -0.317 51.449 52.037 -0.452 0.000 0.850 259 A CB 0.264 18.942 19.000 -0.536 0.000 1.118 259 A HN 0.164 nan 8.150 nan 0.000 0.523 260 K N 3.186 123.345 120.400 -0.402 0.000 2.425 260 K HA 0.367 4.548 4.320 -0.233 0.000 0.259 260 K C -1.172 175.228 176.600 -0.334 0.000 0.978 260 K CA -0.186 55.964 56.287 -0.228 0.000 0.883 260 K CB 0.829 33.256 32.500 -0.121 0.000 1.110 260 K HN 0.543 nan 8.250 nan 0.000 0.436 261 F N 2.398 122.284 119.950 -0.108 0.000 2.484 261 F HA 0.129 4.516 4.527 -0.233 0.000 0.360 261 F C 0.798 176.558 175.800 -0.066 0.000 1.101 261 F CA -0.439 57.496 58.000 -0.108 0.000 1.251 261 F CB 0.327 39.283 39.000 -0.075 0.000 1.132 261 F HN 0.146 nan 8.300 nan 0.000 0.570 262 L N 4.007 125.278 121.223 0.080 0.000 2.358 262 L HA 0.547 4.748 4.340 -0.233 0.000 0.268 262 L C -2.010 174.905 176.870 0.075 0.000 1.032 262 L CA -2.869 51.995 54.840 0.040 0.000 0.805 262 L CB 0.226 42.272 42.059 -0.022 0.000 1.253 262 L HN 0.364 nan 8.230 nan 0.000 0.452 263 P HA 0.202 nan 4.420 nan 0.000 0.265 263 P C -0.781 176.535 177.300 0.027 0.000 1.193 263 P CA -0.258 62.864 63.100 0.037 0.000 0.765 263 P CB 0.402 32.111 31.700 0.015 0.000 0.823 264 A N 2.679 125.513 122.820 0.023 0.000 2.492 264 A HA 0.370 4.551 4.320 -0.233 0.000 0.236 264 A C -0.132 177.425 177.584 -0.045 0.000 1.078 264 A CA 0.232 52.248 52.037 -0.035 0.000 0.773 264 A CB 0.134 19.089 19.000 -0.074 0.000 1.023 264 A HN 0.420 nan 8.150 nan 0.000 0.504 265 V N 1.575 121.447 119.914 -0.069 0.000 2.891 265 V HA 0.302 4.283 4.120 -0.233 0.000 0.304 265 V C -1.064 174.990 176.094 -0.067 0.000 1.171 265 V CA -0.760 61.508 62.300 -0.054 0.000 0.943 265 V CB 2.143 33.942 31.823 -0.040 0.000 1.037 265 V HN 0.975 nan 8.190 nan 0.000 0.427 266 E N 2.669 122.834 120.200 -0.059 0.000 2.174 266 E HA 0.498 4.708 4.350 -0.233 0.000 0.282 266 E C 0.640 177.209 176.600 -0.052 0.000 0.992 266 E CA -0.001 56.366 56.400 -0.055 0.000 0.803 266 E CB 2.074 31.742 29.700 -0.053 0.000 1.090 266 E HN 0.765 nan 8.360 nan 0.000 0.396 267 A N 4.208 127.005 122.820 -0.039 0.000 2.072 267 A HA 0.072 4.253 4.320 -0.233 0.000 0.216 267 A C 0.845 178.391 177.584 -0.063 0.000 1.156 267 A CA 0.600 52.613 52.037 -0.041 0.000 0.701 267 A CB 0.146 19.142 19.000 -0.006 0.000 0.816 267 A HN 0.496 nan 8.150 nan 0.000 0.458 268 L N 0.238 121.429 121.223 -0.053 0.000 2.334 268 L HA 0.399 4.599 4.340 -0.233 0.000 0.272 268 L C 0.693 177.509 176.870 -0.091 0.000 1.020 268 L CA -0.689 54.102 54.840 -0.081 0.000 0.812 268 L CB 1.963 44.011 42.059 -0.018 0.000 1.264 268 L HN 0.256 nan 8.230 nan 0.000 0.439 269 T N -3.201 111.273 114.554 -0.135 0.000 2.849 269 T HA 0.143 4.354 4.350 -0.233 0.000 0.284 269 T C 0.851 175.507 174.700 -0.074 0.000 1.004 269 T CA -0.573 61.461 62.100 -0.111 0.000 1.021 269 T CB 1.293 70.078 68.868 -0.138 0.000 1.013 269 T HN 0.689 nan 8.240 nan 0.000 0.527 270 E N 0.638 120.805 120.200 -0.056 0.000 2.097 270 E HA -0.213 3.998 4.350 -0.233 0.000 0.196 270 E C 2.378 178.961 176.600 -0.027 0.000 1.000 270 E CA 1.388 57.768 56.400 -0.035 0.000 0.804 270 E CB -0.475 29.206 29.700 -0.032 0.000 0.740 270 E HN 0.824 nan 8.360 nan 0.000 0.454 271 A N 1.296 124.090 122.820 -0.045 0.000 1.865 271 A HA -0.266 3.914 4.320 -0.233 0.000 0.217 271 A C 1.929 179.500 177.584 -0.021 0.000 1.191 271 A CA 1.881 53.895 52.037 -0.037 0.000 0.623 271 A CB -0.597 18.365 19.000 -0.063 0.000 0.826 271 A HN 0.267 nan 8.150 nan 0.000 0.444 272 E N -0.744 119.402 120.200 -0.089 0.000 2.058 272 E HA -0.205 4.006 4.350 -0.233 0.000 0.194 272 E C 2.366 179.058 176.600 0.154 0.000 0.997 272 E CA 1.227 57.576 56.400 -0.085 0.000 0.801 272 E CB -0.192 29.266 29.700 -0.403 0.000 0.746 272 E HN 0.516 nan 8.360 nan 0.000 0.450 273 R N 0.245 120.786 120.500 0.069 0.000 2.096 273 R HA -0.101 4.100 4.340 -0.233 0.000 0.235 273 R C 2.316 178.660 176.300 0.074 0.000 1.127 273 R CA 1.117 57.268 56.100 0.085 0.000 0.968 273 R CB -0.248 30.075 30.300 0.037 0.000 0.861 273 R HN 0.113 nan 8.270 nan 0.000 0.440 274 A N 0.634 123.485 122.820 0.053 0.000 2.015 274 A HA -0.135 4.046 4.320 -0.233 0.000 0.219 274 A C 1.397 179.018 177.584 0.063 0.000 1.163 274 A CA 1.238 53.300 52.037 0.042 0.000 0.646 274 A CB -0.065 18.950 19.000 0.025 0.000 0.806 274 A HN 0.135 nan 8.150 nan 0.000 0.448 275 D N -1.104 119.366 120.400 0.117 0.000 2.319 275 D HA 0.248 4.749 4.640 -0.233 0.000 0.230 275 D C 1.267 177.628 176.300 0.102 0.000 1.094 275 D CA 0.958 55.044 54.000 0.143 0.000 0.856 275 D CB 0.038 40.984 40.800 0.243 0.000 0.915 275 D HN 0.541 nan 8.370 nan 0.000 0.517 276 G N 0.540 109.380 108.800 0.067 0.000 2.157 276 G HA2 -0.264 3.556 3.960 -0.233 0.000 0.248 276 G HA3 -0.264 3.556 3.960 -0.233 0.000 0.248 276 G C -0.083 174.758 174.900 -0.097 0.000 0.979 276 G CA -0.281 44.797 45.100 -0.036 0.000 0.650 276 G HN 0.194 nan 8.290 nan 0.000 0.529 277 W N 1.177 122.447 121.300 -0.050 0.000 2.266 277 W HA 0.737 5.259 4.660 -0.230 0.000 0.317 277 W C 1.077 177.576 176.519 -0.034 0.000 1.310 277 W CA -0.106 57.206 57.345 -0.055 0.000 1.207 277 W CB 0.549 29.957 29.460 -0.086 0.000 1.199 277 W HN 0.178 nan 8.180 nan 0.000 0.544 278 R N 3.610 124.206 120.500 0.160 0.000 2.663 278 R HA 0.334 4.535 4.340 -0.233 0.000 0.267 278 R C -2.667 173.714 176.300 0.135 0.000 1.038 278 R CA -2.109 54.062 56.100 0.117 0.000 0.886 278 R CB 1.771 32.094 30.300 0.039 0.000 1.249 278 R HN 0.103 nan 8.270 nan 0.000 0.463 279 P HA 0.212 nan 4.420 nan 0.000 0.272 279 P C -0.507 176.864 177.300 0.119 0.000 1.230 279 P CA -0.065 63.123 63.100 0.146 0.000 0.788 279 P CB 0.945 32.736 31.700 0.152 0.000 0.949 280 G N -0.979 107.898 108.800 0.127 0.000 2.733 280 G HA2 0.601 4.421 3.960 -0.233 0.000 0.297 280 G HA3 0.601 4.421 3.960 -0.233 0.000 0.297 280 G C -0.792 174.184 174.900 0.126 0.000 1.452 280 G CA 0.010 45.176 45.100 0.110 0.000 0.940 280 G HN 0.811 nan 8.290 nan 0.000 0.547 281 G N -0.169 108.713 108.800 0.136 0.000 2.334 281 G HA2 0.183 4.003 3.960 -0.233 0.000 0.249 281 G HA3 0.183 4.003 3.960 -0.233 0.000 0.249 281 G C 0.076 175.116 174.900 0.234 0.000 1.327 281 G CA 0.321 45.522 45.100 0.169 0.000 0.979 281 G HN 0.976 nan 8.290 nan 0.000 0.471 282 W N 0.130 121.384 121.300 -0.076 0.000 4.006 282 W HA 0.315 4.856 4.660 -0.199 0.000 0.212 282 W C 0.508 176.781 176.519 -0.409 0.000 2.028 282 W CA 0.445 57.626 57.345 -0.272 0.000 2.379 282 W CB 0.184 29.510 29.460 -0.223 0.000 1.552 282 W HN 0.456 nan 8.180 nan 0.000 0.548 283 Q N 2.547 122.266 119.800 -0.135 0.000 2.641 283 Q HA -0.017 4.183 4.340 -0.233 0.000 0.225 283 Q C 0.901 176.955 176.000 0.090 0.000 1.309 283 Q CA 0.253 56.042 55.803 -0.024 0.000 0.935 283 Q CB 0.687 29.498 28.738 0.122 0.000 1.557 283 Q HN 0.384 nan 8.270 nan 0.000 0.563 284 Q N 0.202 120.055 119.800 0.089 0.000 2.378 284 Q HA 0.020 4.221 4.340 -0.233 0.000 0.205 284 Q C 0.345 176.442 176.000 0.162 0.000 0.954 284 Q CA 0.507 56.391 55.803 0.135 0.000 0.901 284 Q CB 0.727 29.549 28.738 0.140 0.000 0.981 284 Q HN 0.328 nan 8.270 nan 0.000 0.483 285 V N -0.514 119.499 119.914 0.166 0.000 2.841 285 V HA 0.779 4.760 4.120 -0.233 0.000 0.310 285 V C -1.773 174.453 176.094 0.220 0.000 1.090 285 V CA -0.674 61.742 62.300 0.193 0.000 0.930 285 V CB 1.889 33.808 31.823 0.160 0.000 1.014 285 V HN 0.055 nan 8.190 nan 0.000 0.425 286 A N 5.011 128.000 122.820 0.282 0.000 2.384 286 A HA 0.911 5.091 4.320 -0.233 0.000 0.312 286 A C -1.944 175.916 177.584 0.461 0.000 1.113 286 A CA -0.598 51.617 52.037 0.297 0.000 0.779 286 A CB 1.785 20.877 19.000 0.154 0.000 1.307 286 A HN 1.402 nan 8.150 nan 0.000 0.436 287 Y N 1.180 121.622 120.300 0.237 0.000 2.386 287 Y HA 0.444 4.854 4.550 -0.233 0.000 0.334 287 Y C -0.716 175.321 175.900 0.227 0.000 1.002 287 Y CA -0.579 57.667 58.100 0.244 0.000 1.068 287 Y CB 1.417 39.944 38.460 0.112 0.000 1.203 287 Y HN 0.805 nan 8.280 nan 0.000 0.443 288 H N 7.149 126.012 119.070 -0.344 0.000 2.556 288 H HA 0.318 4.734 4.556 -0.233 0.000 0.310 288 H C 0.739 175.628 175.328 -0.731 0.000 1.057 288 H CA -0.039 55.819 56.048 -0.317 0.000 1.264 288 H CB 1.283 31.028 29.762 -0.028 0.000 1.404 288 H HN 0.998 nan 8.280 nan 0.000 0.462 289 R N 3.352 123.450 120.500 -0.670 0.000 2.070 289 R HA -0.111 4.089 4.340 -0.233 0.000 0.232 289 R C 1.851 178.024 176.300 -0.212 0.000 1.138 289 R CA 1.590 57.440 56.100 -0.416 0.000 0.936 289 R CB -0.219 29.973 30.300 -0.180 0.000 0.839 289 R HN 0.669 nan 8.270 nan 0.000 0.429 290 A N 0.725 123.452 122.820 -0.155 0.000 1.972 290 A HA -0.078 4.102 4.320 -0.233 0.000 0.219 290 A C 2.111 179.771 177.584 0.126 0.000 1.169 290 A CA 1.065 53.124 52.037 0.037 0.000 0.635 290 A CB -0.298 18.748 19.000 0.077 0.000 0.810 290 A HN 0.358 nan 8.150 nan 0.000 0.446 291 L N -1.551 119.851 121.223 0.298 0.000 2.509 291 L HA 0.036 4.237 4.340 -0.233 0.000 0.222 291 L C 0.527 177.409 176.870 0.020 0.000 1.123 291 L CA 0.534 55.434 54.840 0.101 0.000 0.856 291 L CB -0.183 41.844 42.059 -0.052 0.000 0.985 291 L HN 0.427 nan 8.230 nan 0.000 0.456 292 D N 1.367 121.738 120.400 -0.048 0.000 2.699 292 D HA -0.201 4.300 4.640 -0.233 0.000 0.239 292 D C 0.028 176.333 176.300 0.009 0.000 1.136 292 D CA 0.626 54.606 54.000 -0.033 0.000 0.668 292 D CB -0.345 40.505 40.800 0.083 0.000 1.060 292 D HN 0.261 nan 8.370 nan 0.000 0.429 293 R N 0.302 120.748 120.500 -0.091 0.000 2.562 293 R HA 0.668 4.868 4.340 -0.233 0.000 0.298 293 R C 0.076 176.385 176.300 0.015 0.000 0.961 293 R CA -0.969 55.081 56.100 -0.084 0.000 0.881 293 R CB 1.386 31.558 30.300 -0.213 0.000 1.159 293 R HN 0.146 nan 8.270 nan 0.000 0.450 294 I N 2.703 123.262 120.570 -0.018 0.000 2.428 294 I HA 0.313 4.344 4.170 -0.233 0.000 0.296 294 I C -0.843 175.141 176.117 -0.222 0.000 0.985 294 I CA -0.700 60.652 61.300 0.086 0.000 1.260 294 I CB 0.850 38.924 38.000 0.122 0.000 1.389 294 I HN 0.402 nan 8.210 nan 0.000 0.484 295 Y N 5.903 126.269 120.300 0.111 0.000 2.361 295 Y HA 0.638 5.049 4.550 -0.233 0.000 0.337 295 Y C -0.671 175.289 175.900 0.101 0.000 0.965 295 Y CA -0.861 57.292 58.100 0.088 0.000 1.091 295 Y CB 1.730 40.257 38.460 0.111 0.000 1.182 295 Y HN 0.320 nan 8.280 nan 0.000 0.450 296 L N 3.835 125.173 121.223 0.193 0.000 2.408 296 L HA 0.619 4.819 4.340 -0.233 0.000 0.268 296 L C -1.452 175.528 176.870 0.185 0.000 0.986 296 L CA -0.715 54.231 54.840 0.176 0.000 0.820 296 L CB 1.748 43.882 42.059 0.125 0.000 1.303 296 L HN 0.631 nan 8.230 nan 0.000 0.411 297 L N 5.466 126.803 121.223 0.191 0.000 2.360 297 L HA 0.579 4.780 4.340 -0.233 0.000 0.276 297 L C -0.446 176.554 176.870 0.217 0.000 1.121 297 L CA -0.329 54.632 54.840 0.203 0.000 0.845 297 L CB 1.074 43.240 42.059 0.179 0.000 1.143 297 L HN 0.575 nan 8.230 nan 0.000 0.452 298 V N -0.183 119.904 119.914 0.289 0.000 3.049 298 V HA 0.760 4.740 4.120 -0.233 0.000 0.309 298 V C -1.118 175.230 176.094 0.424 0.000 1.148 298 V CA -0.654 61.847 62.300 0.336 0.000 0.990 298 V CB 2.358 34.405 31.823 0.374 0.000 1.039 298 V HN 0.689 nan 8.190 nan 0.000 0.430 299 D N 0.640 121.167 120.400 0.211 0.000 2.768 299 D HA 0.337 4.837 4.640 -0.233 0.000 0.327 299 D C -1.377 174.544 176.300 -0.632 0.000 1.302 299 D CA -0.468 53.430 54.000 -0.170 0.000 0.897 299 D CB 2.441 43.242 40.800 0.002 0.000 1.420 299 D HN 0.791 nan 8.370 nan 0.000 0.494 300 Q N 0.898 120.139 119.800 -0.932 0.000 2.274 300 Q HA 0.536 4.737 4.340 -0.233 0.000 0.256 300 Q C -0.389 175.414 176.000 -0.328 0.000 0.927 300 Q CA -0.276 55.077 55.803 -0.750 0.000 0.939 300 Q CB 1.766 30.017 28.738 -0.812 0.000 1.201 300 Q HN 0.275 nan 8.270 nan 0.000 0.426 301 R N 0.120 120.491 120.500 -0.215 0.000 2.629 301 R HA 0.326 4.527 4.340 -0.233 0.000 0.266 301 R C -1.501 174.751 176.300 -0.081 0.000 1.051 301 R CA -1.023 55.011 56.100 -0.110 0.000 0.895 301 R CB 0.802 31.061 30.300 -0.069 0.000 1.246 301 R HN 0.455 nan 8.270 nan 0.000 0.459 302 D N 1.109 121.482 120.400 -0.044 0.000 2.443 302 D HA -0.113 4.387 4.640 -0.233 0.000 0.234 302 D C 1.087 177.347 176.300 -0.068 0.000 1.172 302 D CA 0.471 54.455 54.000 -0.027 0.000 0.878 302 D CB 1.068 41.888 40.800 0.034 0.000 1.204 302 D HN 0.665 nan 8.370 nan 0.000 0.453 303 E N 1.580 121.683 120.200 -0.161 0.000 2.209 303 E HA -0.201 4.009 4.350 -0.233 0.000 0.196 303 E C 0.571 176.875 176.600 -0.494 0.000 0.993 303 E CA 0.932 57.100 56.400 -0.387 0.000 0.819 303 E CB -0.268 29.091 29.700 -0.568 0.000 0.745 303 E HN 0.658 nan 8.360 nan 0.000 0.477 304 W N 0.828 122.192 121.300 0.106 0.000 3.015 304 W HA 0.304 4.822 4.660 -0.235 0.000 0.429 304 W C 0.290 176.882 176.519 0.122 0.000 0.976 304 W CA -0.967 56.489 57.345 0.186 0.000 2.086 304 W CB 0.796 30.340 29.460 0.139 0.000 1.125 304 W HN -0.184 nan 8.180 nan 0.000 0.721 305 R N 1.167 121.778 120.500 0.186 0.000 3.311 305 R HA 0.088 4.288 4.340 -0.233 0.000 0.332 305 R C 1.163 177.452 176.300 -0.017 0.000 1.317 305 R CA -0.048 56.080 56.100 0.047 0.000 1.192 305 R CB -1.079 29.241 30.300 0.033 0.000 1.454 305 R HN 0.499 nan 8.270 nan 0.000 0.605 306 H N -0.737 118.303 119.070 -0.050 0.000 2.556 306 H HA 0.151 4.571 4.556 -0.227 0.000 0.268 306 H C 0.243 175.566 175.328 -0.008 0.000 0.996 306 H CA 0.298 56.268 56.048 -0.129 0.000 1.157 306 H CB 0.366 29.866 29.762 -0.437 0.000 1.355 306 H HN 0.095 nan 8.280 nan 0.000 0.597 307 K N 1.418 121.701 120.400 -0.195 0.000 2.358 307 K HA 0.081 4.261 4.320 -0.233 0.000 0.200 307 K C 0.444 177.073 176.600 0.049 0.000 1.030 307 K CA 0.266 56.554 56.287 0.001 0.000 1.097 307 K CB 0.932 33.450 32.500 0.030 0.000 0.862 307 K HN 0.295 nan 8.250 nan 0.000 0.534 308 T N -0.674 113.888 114.554 0.014 0.000 2.868 308 T HA 0.487 4.698 4.350 -0.233 0.000 0.292 308 T C 0.567 175.298 174.700 0.053 0.000 1.028 308 T CA -0.910 61.205 62.100 0.025 0.000 1.059 308 T CB 1.520 70.394 68.868 0.010 0.000 0.991 308 T HN 0.108 nan 8.240 nan 0.000 0.531 309 A N 2.139 124.989 122.820 0.051 0.000 2.448 309 A HA 0.530 4.711 4.320 -0.233 0.000 0.239 309 A C 0.582 178.208 177.584 0.069 0.000 1.080 309 A CA -0.547 51.530 52.037 0.067 0.000 0.779 309 A CB -0.230 18.805 19.000 0.059 0.000 1.026 309 A HN 0.889 nan 8.150 nan 0.000 0.499 310 S N -0.660 115.095 115.700 0.093 0.000 2.607 310 S HA 0.540 4.871 4.470 -0.233 0.000 0.303 310 S C 0.547 175.195 174.600 0.080 0.000 1.086 310 S CA -0.737 57.533 58.200 0.117 0.000 0.995 310 S CB 1.758 65.063 63.200 0.175 0.000 1.084 310 S HN 0.627 nan 8.310 nan 0.000 0.507 311 R N -0.233 120.303 120.500 0.061 0.000 2.397 311 R HA 0.342 4.542 4.340 -0.233 0.000 0.241 311 R C -0.978 175.046 176.300 -0.460 0.000 0.914 311 R CA 0.340 56.297 56.100 -0.238 0.000 1.071 311 R CB 0.215 30.276 30.300 -0.399 0.000 1.116 311 R HN 0.423 nan 8.270 nan 0.000 0.524 312 F N -1.156 118.888 119.950 0.157 0.000 2.629 312 F HA 0.512 4.899 4.527 -0.233 0.000 0.316 312 F C -0.396 175.506 175.800 0.170 0.000 1.081 312 F CA -1.310 56.806 58.000 0.194 0.000 0.954 312 F CB 1.753 40.940 39.000 0.312 0.000 1.337 312 F HN -0.461 nan 8.300 nan 0.000 0.474 313 V N 2.301 122.424 119.914 0.348 0.000 2.569 313 V HA 0.524 4.504 4.120 -0.233 0.000 0.301 313 V C -0.908 175.235 176.094 0.081 0.000 1.044 313 V CA -0.937 61.505 62.300 0.236 0.000 0.874 313 V CB 1.963 33.947 31.823 0.269 0.000 1.002 313 V HN 0.669 nan 8.190 nan 0.000 0.424 314 V N 3.848 123.777 119.914 0.023 0.000 2.539 314 V HA 0.855 4.835 4.120 -0.233 0.000 0.292 314 V C -0.383 175.601 176.094 -0.184 0.000 1.045 314 V CA -0.475 61.746 62.300 -0.132 0.000 0.945 314 V CB 1.678 33.430 31.823 -0.120 0.000 0.993 314 V HN 0.504 nan 8.190 nan 0.000 0.464 315 V N 5.956 125.675 119.914 -0.324 0.000 2.540 315 V HA 0.687 4.668 4.120 -0.233 0.000 0.302 315 V C -0.195 175.706 176.094 -0.321 0.000 1.035 315 V CA -0.444 61.605 62.300 -0.419 0.000 0.873 315 V CB 1.220 32.740 31.823 -0.506 0.000 0.992 315 V HN 1.064 nan 8.190 nan 0.000 0.428 316 L N 0.429 121.478 121.223 -0.290 0.000 2.409 316 L HA 0.753 4.954 4.340 -0.233 0.000 0.262 316 L C -0.565 176.219 176.870 -0.144 0.000 0.992 316 L CA -0.730 54.001 54.840 -0.181 0.000 0.817 316 L CB 2.085 44.071 42.059 -0.122 0.000 1.350 316 L HN 0.464 nan 8.230 nan 0.000 0.411 317 D N 1.765 122.106 120.400 -0.100 0.000 2.401 317 D HA 0.211 4.712 4.640 -0.233 0.000 0.254 317 D C 0.929 177.219 176.300 -0.017 0.000 1.192 317 D CA 0.637 54.605 54.000 -0.054 0.000 0.885 317 D CB 2.174 42.946 40.800 -0.047 0.000 1.147 317 D HN 0.803 nan 8.370 nan 0.000 0.478 318 A N 4.913 127.755 122.820 0.037 0.000 2.014 318 A HA -0.140 4.041 4.320 -0.233 0.000 0.218 318 A C 2.031 179.636 177.584 0.035 0.000 1.163 318 A CA 1.238 53.317 52.037 0.070 0.000 0.652 318 A CB -0.150 18.974 19.000 0.206 0.000 0.808 318 A HN 0.663 nan 8.150 nan 0.000 0.449 319 K N -0.393 120.025 120.400 0.030 0.000 2.021 319 K HA -0.109 4.072 4.320 -0.233 0.000 0.205 319 K C 2.056 178.656 176.600 -0.001 0.000 1.047 319 K CA 1.879 58.175 56.287 0.015 0.000 0.943 319 K CB -0.201 32.309 32.500 0.016 0.000 0.725 319 K HN 0.538 nan 8.250 nan 0.000 0.439 320 T N -3.734 110.814 114.554 -0.009 0.000 3.057 320 T HA 0.198 4.408 4.350 -0.233 0.000 0.254 320 T C 1.398 176.082 174.700 -0.027 0.000 1.094 320 T CA 0.620 62.709 62.100 -0.018 0.000 1.088 320 T CB 0.336 69.190 68.868 -0.023 0.000 0.934 320 T HN 0.430 nan 8.240 nan 0.000 0.497 321 G N 1.666 110.448 108.800 -0.031 0.000 2.184 321 G HA2 -0.317 3.503 3.960 -0.233 0.000 0.264 321 G HA3 -0.317 3.503 3.960 -0.233 0.000 0.264 321 G C -0.107 174.759 174.900 -0.057 0.000 0.975 321 G CA 0.396 45.470 45.100 -0.043 0.000 0.642 321 G HN 0.962 nan 8.290 nan 0.000 0.536 322 E N 0.703 120.869 120.200 -0.056 0.000 2.417 322 E HA 0.271 4.481 4.350 -0.233 0.000 0.261 322 E C 0.870 177.416 176.600 -0.090 0.000 1.000 322 E CA -0.632 55.727 56.400 -0.067 0.000 0.919 322 E CB 0.279 29.945 29.700 -0.058 0.000 0.955 322 E HN 0.441 nan 8.360 nan 0.000 0.455 323 R N 4.511 124.949 120.500 -0.104 0.000 2.484 323 R HA 0.004 4.205 4.340 -0.233 0.000 0.293 323 R C 0.493 176.711 176.300 -0.136 0.000 1.023 323 R CA 0.153 56.172 56.100 -0.134 0.000 1.037 323 R CB 0.378 30.589 30.300 -0.148 0.000 0.951 323 R HN 0.738 nan 8.270 nan 0.000 0.418 324 L N 3.215 124.336 121.223 -0.169 0.000 2.537 324 L HA 0.407 4.608 4.340 -0.233 0.000 0.224 324 L C 0.364 177.120 176.870 -0.190 0.000 1.065 324 L CA 0.162 54.909 54.840 -0.154 0.000 0.860 324 L CB 0.525 42.490 42.059 -0.155 0.000 1.086 324 L HN 0.749 nan 8.230 nan 0.000 0.482 325 A N 0.255 122.900 122.820 -0.291 0.000 2.597 325 A HA 0.593 4.774 4.320 -0.233 0.000 0.292 325 A C -1.446 175.832 177.584 -0.511 0.000 1.057 325 A CA -0.537 51.240 52.037 -0.434 0.000 0.674 325 A CB 1.568 20.144 19.000 -0.707 0.000 1.278 325 A HN -0.042 nan 8.150 nan 0.000 0.416 326 K N 1.371 121.498 120.400 -0.456 0.000 2.637 326 K HA 0.619 4.800 4.320 -0.233 0.000 0.248 326 K C -1.936 174.597 176.600 -0.112 0.000 0.971 326 K CA -0.378 55.730 56.287 -0.297 0.000 0.858 326 K CB 0.687 33.075 32.500 -0.187 0.000 1.170 326 K HN 0.455 nan 8.250 nan 0.000 0.443 327 F N 1.923 121.954 119.950 0.135 0.000 2.421 327 F HA 0.332 4.719 4.527 -0.234 0.000 0.337 327 F C 0.591 176.492 175.800 0.168 0.000 1.105 327 F CA -0.987 57.087 58.000 0.123 0.000 1.049 327 F CB 1.443 40.480 39.000 0.062 0.000 1.139 327 F HN 0.459 nan 8.300 nan 0.000 0.479 328 E N 3.029 123.408 120.200 0.299 0.000 2.194 328 E HA 0.164 4.375 4.350 -0.233 0.000 0.284 328 E C 0.514 177.050 176.600 -0.105 0.000 1.035 328 E CA -0.379 55.972 56.400 -0.080 0.000 0.836 328 E CB 0.734 30.413 29.700 -0.036 0.000 1.070 328 E HN 0.515 nan 8.360 nan 0.000 0.401 329 M N 2.232 121.697 119.600 -0.224 0.000 2.447 329 M HA 0.099 4.439 4.480 -0.233 0.000 0.264 329 M C 1.470 177.692 176.300 -0.130 0.000 1.095 329 M CA 1.120 56.343 55.300 -0.128 0.000 1.125 329 M CB -0.511 32.010 32.600 -0.132 0.000 1.389 329 M HN 0.868 nan 8.290 nan 0.000 0.459 330 G N 0.185 108.812 108.800 -0.287 0.000 2.199 330 G HA2 -0.245 3.576 3.960 -0.233 0.000 0.254 330 G HA3 -0.245 3.576 3.960 -0.233 0.000 0.254 330 G C 0.093 174.476 174.900 -0.861 0.000 0.982 330 G CA 0.637 45.442 45.100 -0.492 0.000 0.632 330 G HN 0.554 nan 8.290 nan 0.000 0.529 331 H N -1.020 117.887 119.070 -0.270 0.000 2.960 331 H HA 0.554 4.971 4.556 -0.233 0.000 0.323 331 H C -1.072 174.167 175.328 -0.150 0.000 1.326 331 H CA -0.961 54.926 56.048 -0.268 0.000 1.124 331 H CB 0.794 30.222 29.762 -0.557 0.000 1.853 331 H HN 0.045 nan 8.280 nan 0.000 0.536 332 E N 1.865 122.115 120.200 0.083 0.000 2.052 332 E HA 0.168 4.379 4.350 -0.233 0.000 0.283 332 E C -0.381 176.280 176.600 0.102 0.000 1.071 332 E CA -0.186 56.252 56.400 0.064 0.000 0.851 332 E CB 0.699 30.436 29.700 0.061 0.000 1.066 332 E HN 0.246 nan 8.360 nan 0.000 0.396 333 I N 2.917 123.542 120.570 0.092 0.000 2.354 333 I HA 0.137 4.168 4.170 -0.233 0.000 0.292 333 I C 1.094 177.279 176.117 0.113 0.000 0.989 333 I CA -0.410 60.962 61.300 0.120 0.000 1.188 333 I CB 1.256 39.324 38.000 0.113 0.000 1.342 333 I HN 0.351 nan 8.210 nan 0.000 0.457 334 D N 3.020 123.487 120.400 0.113 0.000 2.324 334 D HA 0.057 4.558 4.640 -0.233 0.000 0.212 334 D C 0.035 176.431 176.300 0.159 0.000 0.984 334 D CA 0.862 54.936 54.000 0.123 0.000 0.885 334 D CB 0.922 41.769 40.800 0.078 0.000 0.996 334 D HN 0.385 nan 8.370 nan 0.000 0.505 335 S N 0.246 116.035 115.700 0.149 0.000 2.575 335 S HA 0.501 4.832 4.470 -0.233 0.000 0.278 335 S C -0.218 174.475 174.600 0.155 0.000 1.139 335 S CA -0.772 57.524 58.200 0.161 0.000 0.954 335 S CB 2.234 65.538 63.200 0.173 0.000 1.054 335 S HN 0.149 nan 8.310 nan 0.000 0.483 336 I N 0.736 121.402 120.570 0.160 0.000 2.797 336 I HA 0.813 4.844 4.170 -0.233 0.000 0.307 336 I C -0.480 175.738 176.117 0.169 0.000 1.033 336 I CA -0.571 60.825 61.300 0.161 0.000 1.071 336 I CB 2.028 40.117 38.000 0.148 0.000 1.255 336 I HN 0.458 nan 8.210 nan 0.000 0.445 337 N N 1.494 120.300 118.700 0.176 0.000 3.116 337 N HA 0.690 5.291 4.740 -0.233 0.000 0.244 337 N C -1.679 173.910 175.510 0.132 0.000 1.485 337 N CA -0.282 52.877 53.050 0.183 0.000 0.884 337 N CB 2.594 41.220 38.487 0.232 0.000 1.415 337 N HN 0.767 nan 8.380 nan 0.000 0.524 338 V N -1.395 118.573 119.914 0.090 0.000 3.078 338 V HA 0.811 4.791 4.120 -0.233 0.000 0.311 338 V C 0.311 176.481 176.094 0.127 0.000 1.138 338 V CA -0.794 61.469 62.300 -0.062 0.000 1.007 338 V CB 1.113 32.784 31.823 -0.253 0.000 1.045 338 V HN 0.768 nan 8.190 nan 0.000 0.432 339 S N 1.562 117.303 115.700 0.067 0.000 2.645 339 S HA 0.428 4.759 4.470 -0.233 0.000 0.266 339 S C 0.157 174.823 174.600 0.110 0.000 1.258 339 S CA -0.504 57.788 58.200 0.153 0.000 0.990 339 S CB 1.245 64.522 63.200 0.128 0.000 0.967 339 S HN 0.820 nan 8.310 nan 0.000 0.556 340 Q N 0.803 120.626 119.800 0.040 0.000 2.179 340 Q HA 0.190 4.391 4.340 -0.233 0.000 0.213 340 Q C -0.406 175.569 176.000 -0.042 0.000 0.833 340 Q CA -0.146 55.562 55.803 -0.158 0.000 0.990 340 Q CB 0.075 28.708 28.738 -0.175 0.000 1.132 340 Q HN 0.875 nan 8.270 nan 0.000 0.493 341 D N -0.737 119.727 120.400 0.107 0.000 2.478 341 D HA 0.051 4.552 4.640 -0.233 0.000 0.269 341 D C 0.853 177.267 176.300 0.191 0.000 1.232 341 D CA -0.500 53.566 54.000 0.111 0.000 1.059 341 D CB 0.884 41.726 40.800 0.069 0.000 1.104 341 D HN -0.180 nan 8.370 nan 0.000 0.566 342 E N -0.804 119.458 120.200 0.104 0.000 2.110 342 E HA -0.102 4.108 4.350 -0.233 0.000 0.193 342 E C 0.334 176.949 176.600 0.024 0.000 0.988 342 E CA 0.931 57.379 56.400 0.079 0.000 0.804 342 E CB 0.152 29.878 29.700 0.043 0.000 0.745 342 E HN 0.273 nan 8.360 nan 0.000 0.458 343 K N 1.240 121.647 120.400 0.012 0.000 2.877 343 K HA 0.214 4.394 4.320 -0.233 0.000 0.176 343 K C -2.572 174.008 176.600 -0.033 0.000 1.075 343 K CA -1.547 54.726 56.287 -0.024 0.000 0.939 343 K CB 1.521 34.012 32.500 -0.015 0.000 1.237 343 K HN 0.036 nan 8.250 nan 0.000 0.607 344 P HA 0.011 nan 4.420 nan 0.000 0.270 344 P C -0.226 177.002 177.300 -0.120 0.000 1.223 344 P CA -0.086 62.992 63.100 -0.038 0.000 0.785 344 P CB 0.929 32.612 31.700 -0.027 0.000 0.923 345 L N 0.923 122.021 121.223 -0.209 0.000 2.399 345 L HA 0.361 4.562 4.340 -0.233 0.000 0.266 345 L C 0.542 177.116 176.870 -0.493 0.000 1.114 345 L CA -1.008 53.613 54.840 -0.365 0.000 0.804 345 L CB 0.491 42.228 42.059 -0.536 0.000 1.146 345 L HN 0.242 nan 8.230 nan 0.000 0.451 346 L N 2.394 123.391 121.223 -0.378 0.000 2.280 346 L HA 0.423 4.623 4.340 -0.233 0.000 0.287 346 L C -1.039 175.700 176.870 -0.219 0.000 1.023 346 L CA -0.035 54.628 54.840 -0.295 0.000 0.819 346 L CB 0.480 42.471 42.059 -0.113 0.000 1.212 346 L HN 0.194 nan 8.230 nan 0.000 0.420 347 Y N 4.002 124.321 120.300 0.031 0.000 2.308 347 Y HA 0.699 5.110 4.550 -0.232 0.000 0.329 347 Y C 0.440 176.388 175.900 0.080 0.000 1.111 347 Y CA -0.615 57.526 58.100 0.069 0.000 1.179 347 Y CB 1.615 40.101 38.460 0.044 0.000 1.201 347 Y HN 0.718 nan 8.280 nan 0.000 0.483 348 A N 4.231 127.224 122.820 0.289 0.000 2.411 348 A HA 0.613 4.793 4.320 -0.233 0.000 0.285 348 A C -1.893 175.837 177.584 0.242 0.000 1.129 348 A CA -0.571 51.602 52.037 0.227 0.000 0.736 348 A CB 0.594 19.701 19.000 0.178 0.000 1.186 348 A HN 0.653 nan 8.150 nan 0.000 0.445 349 L N 2.510 123.832 121.223 0.164 0.000 2.307 349 L HA 0.750 4.950 4.340 -0.233 0.000 0.284 349 L C 0.133 177.066 176.870 0.105 0.000 1.023 349 L CA 0.070 54.962 54.840 0.086 0.000 0.810 349 L CB 1.947 44.025 42.059 0.031 0.000 1.231 349 L HN 0.525 nan 8.230 nan 0.000 0.423 350 S N 2.340 118.094 115.700 0.090 0.000 2.422 350 S HA 0.319 4.649 4.470 -0.233 0.000 0.308 350 S C 0.907 175.505 174.600 -0.003 0.000 1.097 350 S CA -0.303 57.955 58.200 0.096 0.000 1.099 350 S CB 0.830 64.153 63.200 0.205 0.000 0.976 350 S HN 0.851 nan 8.310 nan 0.000 0.471 351 T N 4.352 118.893 114.554 -0.021 0.000 2.867 351 T HA 0.008 4.218 4.350 -0.233 0.000 0.268 351 T C 1.943 176.632 174.700 -0.018 0.000 1.057 351 T CA 1.381 63.439 62.100 -0.071 0.000 1.136 351 T CB -0.438 68.359 68.868 -0.120 0.000 0.874 351 T HN 0.750 nan 8.240 nan 0.000 0.466 352 G N 1.356 110.166 108.800 0.018 0.000 2.408 352 G HA2 -0.124 3.696 3.960 -0.233 0.000 0.215 352 G HA3 -0.124 3.696 3.960 -0.233 0.000 0.215 352 G C 1.130 176.044 174.900 0.023 0.000 1.156 352 G CA 0.490 45.610 45.100 0.033 0.000 0.793 352 G HN 0.383 nan 8.290 nan 0.000 0.535 353 D N 0.489 120.904 120.400 0.024 0.000 2.348 353 D HA 0.076 4.576 4.640 -0.233 0.000 0.211 353 D C 0.651 176.907 176.300 -0.073 0.000 0.998 353 D CA 0.201 54.206 54.000 0.009 0.000 0.873 353 D CB 0.062 40.907 40.800 0.074 0.000 0.925 353 D HN 0.195 nan 8.370 nan 0.000 0.524 354 K N -0.159 120.183 120.400 -0.098 0.000 3.148 354 K HA -0.136 4.044 4.320 -0.233 0.000 0.267 354 K C -0.690 175.745 176.600 -0.275 0.000 0.996 354 K CA 0.621 56.799 56.287 -0.181 0.000 0.737 354 K CB -2.310 30.083 32.500 -0.178 0.000 1.308 354 K HN 0.044 nan 8.250 nan 0.000 0.470 355 T N 0.366 114.732 114.554 -0.313 0.000 2.886 355 T HA 0.510 4.720 4.350 -0.233 0.000 0.292 355 T C -1.028 173.321 174.700 -0.584 0.000 1.012 355 T CA -0.871 60.912 62.100 -0.528 0.000 0.982 355 T CB 1.571 69.998 68.868 -0.734 0.000 1.018 355 T HN 0.194 nan 8.240 nan 0.000 0.451 356 L N 4.229 125.141 121.223 -0.517 0.000 2.260 356 L HA 0.501 4.702 4.340 -0.233 0.000 0.289 356 L C -1.417 175.197 176.870 -0.427 0.000 1.057 356 L CA -0.383 54.245 54.840 -0.352 0.000 0.811 356 L CB -0.206 41.725 42.059 -0.213 0.000 1.184 356 L HN 0.560 nan 8.230 nan 0.000 0.429 357 Y N 5.711 126.019 120.300 0.014 0.000 2.327 357 Y HA 0.499 4.908 4.550 -0.235 0.000 0.336 357 Y C 0.086 176.095 175.900 0.182 0.000 1.035 357 Y CA -0.362 57.768 58.100 0.050 0.000 1.165 357 Y CB 0.853 39.382 38.460 0.114 0.000 1.181 357 Y HN 0.416 nan 8.280 nan 0.000 0.494 358 I N 4.457 125.143 120.570 0.194 0.000 2.362 358 I HA 0.311 4.342 4.170 -0.233 0.000 0.289 358 I C -0.246 175.879 176.117 0.013 0.000 0.994 358 I CA -0.394 61.009 61.300 0.172 0.000 1.158 358 I CB 0.813 38.891 38.000 0.130 0.000 1.315 358 I HN 0.604 nan 8.210 nan 0.000 0.451 359 H N 3.087 122.125 119.070 -0.053 0.000 2.731 359 H HA 0.224 4.640 4.556 -0.234 0.000 0.368 359 H C -1.166 174.068 175.328 -0.157 0.000 1.168 359 H CA -0.855 55.134 56.048 -0.098 0.000 1.181 359 H CB 2.476 32.172 29.762 -0.109 0.000 1.743 359 H HN 0.514 nan 8.280 nan 0.000 0.547 360 D N 0.693 121.066 120.400 -0.045 0.000 2.358 360 D HA 0.155 4.656 4.640 -0.233 0.000 0.258 360 D C 0.987 177.225 176.300 -0.103 0.000 1.223 360 D CA -0.021 53.928 54.000 -0.086 0.000 0.886 360 D CB 0.914 41.658 40.800 -0.094 0.000 1.120 360 D HN 0.596 nan 8.370 nan 0.000 0.482 361 A N 3.889 126.671 122.820 -0.064 0.000 1.978 361 A HA -0.222 3.958 4.320 -0.233 0.000 0.220 361 A C 1.952 179.648 177.584 0.187 0.000 1.170 361 A CA 1.647 53.718 52.037 0.055 0.000 0.636 361 A CB -0.515 18.501 19.000 0.027 0.000 0.810 361 A HN 0.686 nan 8.150 nan 0.000 0.448 362 E N 0.519 120.767 120.200 0.081 0.000 2.028 362 E HA -0.123 4.088 4.350 -0.233 0.000 0.191 362 E C 2.183 178.880 176.600 0.161 0.000 0.988 362 E CA 1.995 58.472 56.400 0.128 0.000 0.799 362 E CB -0.219 29.507 29.700 0.044 0.000 0.755 362 E HN 0.644 nan 8.360 nan 0.000 0.447 363 S N -2.086 113.584 115.700 -0.049 0.000 2.511 363 S HA 0.295 4.626 4.470 -0.233 0.000 0.214 363 S C 1.616 175.896 174.600 -0.532 0.000 0.997 363 S CA 0.431 58.567 58.200 -0.107 0.000 0.908 363 S CB 0.588 63.742 63.200 -0.076 0.000 0.803 363 S HN 0.522 nan 8.310 nan 0.000 0.504 364 G N 1.476 109.668 108.800 -1.013 0.000 2.179 364 G HA2 -0.223 3.598 3.960 -0.233 0.000 0.260 364 G HA3 -0.223 3.598 3.960 -0.233 0.000 0.260 364 G C -0.250 174.425 174.900 -0.375 0.000 0.977 364 G CA 0.180 44.420 45.100 -1.433 0.000 0.641 364 G HN 0.591 nan 8.290 nan 0.000 0.533 365 E N 0.929 120.996 120.200 -0.222 0.000 2.338 365 E HA 0.258 4.469 4.350 -0.233 0.000 0.272 365 E C 0.321 176.813 176.600 -0.179 0.000 1.029 365 E CA -0.438 55.891 56.400 -0.118 0.000 0.872 365 E CB 1.242 30.874 29.700 -0.113 0.000 1.015 365 E HN 0.574 nan 8.360 nan 0.000 0.417 366 E N 3.285 123.269 120.200 -0.359 0.000 2.351 366 E HA -0.005 4.206 4.350 -0.233 0.000 0.266 366 E C 0.382 176.805 176.600 -0.294 0.000 1.031 366 E CA -0.095 55.897 56.400 -0.681 0.000 0.911 366 E CB 0.406 29.785 29.700 -0.534 0.000 0.986 366 E HN 0.485 nan 8.360 nan 0.000 0.446 367 L N 4.866 125.948 121.223 -0.235 0.000 2.221 367 L HA 0.164 4.365 4.340 -0.233 0.000 0.202 367 L C 1.164 177.985 176.870 -0.081 0.000 1.074 367 L CA 0.477 55.246 54.840 -0.118 0.000 0.795 367 L CB -0.112 41.895 42.059 -0.087 0.000 0.960 367 L HN 0.579 nan 8.230 nan 0.000 0.458 368 R N -0.923 119.535 120.500 -0.070 0.000 2.741 368 R HA 0.570 4.770 4.340 -0.233 0.000 0.274 368 R C -1.313 174.972 176.300 -0.025 0.000 1.029 368 R CA -0.512 55.566 56.100 -0.038 0.000 0.880 368 R CB 1.517 31.798 30.300 -0.032 0.000 1.264 368 R HN -0.044 nan 8.270 nan 0.000 0.465 369 S N -0.478 115.193 115.700 -0.048 0.000 2.671 369 S HA 0.748 5.078 4.470 -0.233 0.000 0.277 369 S C -1.207 173.293 174.600 -0.168 0.000 1.165 369 S CA -0.708 57.414 58.200 -0.129 0.000 0.822 369 S CB 2.187 65.285 63.200 -0.170 0.000 1.150 369 S HN 0.460 nan 8.310 nan 0.000 0.479 370 V N 3.045 122.802 119.914 -0.262 0.000 2.532 370 V HA 0.486 4.466 4.120 -0.233 0.000 0.294 370 V C -0.793 175.105 176.094 -0.327 0.000 1.036 370 V CA -0.775 61.380 62.300 -0.241 0.000 0.876 370 V CB 1.108 32.805 31.823 -0.209 0.000 1.012 370 V HN 1.052 nan 8.190 nan 0.000 0.432 371 N N 2.905 121.438 118.700 -0.278 0.000 2.538 371 N HA 0.400 5.000 4.740 -0.233 0.000 0.292 371 N C 0.106 175.435 175.510 -0.301 0.000 1.262 371 N CA -0.792 52.083 53.050 -0.292 0.000 0.976 371 N CB 0.403 38.765 38.487 -0.208 0.000 1.161 371 N HN 0.598 nan 8.380 nan 0.000 0.598 372 Q N -1.410 118.223 119.800 -0.278 0.000 2.493 372 Q HA -0.126 4.075 4.340 -0.233 0.000 0.278 372 Q C -0.802 174.935 176.000 -0.439 0.000 1.216 372 Q CA 0.322 55.967 55.803 -0.264 0.000 0.875 372 Q CB -1.959 26.680 28.738 -0.165 0.000 1.262 372 Q HN 0.527 nan 8.270 nan 0.000 0.468 373 L N 0.642 121.502 121.223 -0.606 0.000 2.583 373 L HA 0.320 4.521 4.340 -0.233 0.000 0.239 373 L C 1.363 177.861 176.870 -0.620 0.000 1.347 373 L CA 0.517 54.689 54.840 -1.113 0.000 1.246 373 L CB -0.684 40.819 42.059 -0.926 0.000 1.496 373 L HN 0.549 nan 8.230 nan 0.000 0.413 374 G N 0.224 108.848 108.800 -0.292 0.000 2.525 374 G HA2 -0.289 3.531 3.960 -0.233 0.000 0.248 374 G HA3 -0.289 3.531 3.960 -0.233 0.000 0.248 374 G C 0.482 175.160 174.900 -0.368 0.000 1.238 374 G CA -0.034 44.967 45.100 -0.166 0.000 0.926 374 G HN 0.470 nan 8.290 nan 0.000 0.574 375 H N 0.688 119.767 119.070 0.014 0.000 2.476 375 H HA 0.336 4.758 4.556 -0.224 0.000 0.292 375 H C 1.834 177.144 175.328 -0.031 0.000 1.019 375 H CA 1.469 57.531 56.048 0.024 0.000 1.330 375 H CB 0.778 30.582 29.762 0.070 0.000 1.451 375 H HN 1.259 nan 8.280 nan 0.000 0.535 376 G N 2.457 111.167 108.800 -0.150 0.000 4.485 376 G HA2 0.150 3.971 3.960 -0.233 0.000 0.238 376 G HA3 0.150 3.971 3.960 -0.233 0.000 0.238 376 G C -3.051 171.631 174.900 -0.364 0.000 1.216 376 G CA -0.696 44.130 45.100 -0.456 0.000 0.611 376 G HN -0.070 nan 8.290 nan 0.000 0.422 377 P HA 0.138 nan 4.420 nan 0.000 0.268 377 P C -0.174 177.023 177.300 -0.173 0.000 1.205 377 P CA 0.333 63.342 63.100 -0.153 0.000 0.771 377 P CB 2.101 33.713 31.700 -0.147 0.000 0.858 378 Q N 0.471 120.196 119.800 -0.125 0.000 2.167 378 Q HA 0.187 4.387 4.340 -0.233 0.000 0.251 378 Q C -0.376 175.704 176.000 0.133 0.000 0.768 378 Q CA 0.151 55.877 55.803 -0.129 0.000 0.944 378 Q CB 1.156 29.629 28.738 -0.441 0.000 1.179 378 Q HN 0.236 nan 8.270 nan 0.000 0.478 379 V N 1.941 121.937 119.914 0.136 0.000 2.531 379 V HA 0.469 4.449 4.120 -0.233 0.000 0.301 379 V C -0.696 175.473 176.094 0.124 0.000 1.034 379 V CA -0.570 61.848 62.300 0.197 0.000 0.865 379 V CB 1.923 33.880 31.823 0.224 0.000 0.995 379 V HN 0.131 nan 8.190 nan 0.000 0.424 380 I N 3.709 124.352 120.570 0.122 0.000 2.404 380 I HA 0.600 4.631 4.170 -0.233 0.000 0.293 380 I C -0.103 176.065 176.117 0.085 0.000 0.992 380 I CA -0.137 61.208 61.300 0.074 0.000 1.149 380 I CB 2.085 40.124 38.000 0.066 0.000 1.315 380 I HN 0.519 nan 8.210 nan 0.000 0.446 381 T N 3.074 117.675 114.554 0.078 0.000 2.881 381 T HA 0.534 4.744 4.350 -0.233 0.000 0.290 381 T C -0.178 174.598 174.700 0.127 0.000 1.000 381 T CA -0.716 61.426 62.100 0.070 0.000 0.978 381 T CB 1.816 70.666 68.868 -0.031 0.000 0.997 381 T HN 0.741 nan 8.240 nan 0.000 0.443 382 T N -0.423 114.199 114.554 0.113 0.000 2.924 382 T HA 0.832 5.042 4.350 -0.233 0.000 0.291 382 T C -0.237 174.524 174.700 0.101 0.000 1.045 382 T CA -0.976 61.208 62.100 0.140 0.000 1.015 382 T CB 1.660 70.626 68.868 0.163 0.000 1.103 382 T HN 0.729 nan 8.240 nan 0.000 0.496 383 A N 1.434 124.317 122.820 0.106 0.000 2.331 383 A HA 0.526 4.707 4.320 -0.233 0.000 0.283 383 A C 0.055 177.666 177.584 0.044 0.000 1.142 383 A CA -0.587 51.482 52.037 0.054 0.000 0.812 383 A CB 0.291 19.319 19.000 0.047 0.000 1.074 383 A HN 0.870 nan 8.150 nan 0.000 0.497 384 D N 3.140 123.555 120.400 0.024 0.000 2.524 384 D HA 0.301 4.802 4.640 -0.233 0.000 0.222 384 D C 0.812 177.112 176.300 0.001 0.000 1.142 384 D CA -0.128 53.873 54.000 0.002 0.000 0.973 384 D CB 0.113 40.906 40.800 -0.011 0.000 1.025 384 D HN 0.492 nan 8.370 nan 0.000 0.519 385 M N 0.826 120.431 119.600 0.008 0.000 2.562 385 M HA 0.135 4.475 4.480 -0.233 0.000 0.257 385 M C 1.366 177.671 176.300 0.008 0.000 1.099 385 M CA 0.181 55.488 55.300 0.012 0.000 1.099 385 M CB 0.254 32.867 32.600 0.021 0.000 1.427 385 M HN 0.213 nan 8.290 nan 0.000 0.489 386 G N 0.000 108.799 108.800 -0.001 0.000 5.446 386 G HA2 0.000 3.820 3.960 -0.233 0.000 0.244 386 G HA3 0.000 3.820 3.960 -0.233 0.000 0.244 386 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 386 G HN 0.000 nan 8.290 nan 0.000 0.925