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 3mfm_1_A DATA FIRST_RESID 10 DATA SEQUENCE DIHTTAGKLA DLRRRIEEAT HAGSARAVEK QHAKGKLTAR ERIDLLLDEG DATA SEQUENCE SFVELDEFAR HRSTNFGLDA NRPYGDGVVT GYGTVDGRPV AVFSQDFTVF DATA SEQUENCE GGALGEVYGQ KIVKVMDFAL KTGCPVVGIN DSGGARIQEG VASLGAYGEI DATA SEQUENCE FRRNTHASGV IPQISLVVGP CAGGAVYSPA ITDFTVMVDQ TSHMFITGPD DATA SEQUENCE VIKTVTGEDV GFEELGGART HNSTSGVAHH MAGDEKDAVE YVKQLLSYLP DATA SEQUENCE SNNLSEPPAF PEEADLAVTD EDAELDTIVP DSANQPYDMH SVIEHVLDDA DATA SEQUENCE EFFETQPLFA PNILTGFGRV EGRPVGIVAN QPMQFAGCLD ITASEKAARF DATA SEQUENCE VRTCDAFNVP VLTFVDVPGF LPGVDQEHDG IIRRGAKLIF AYAEATVPLI DATA SEQUENCE TVITRKAFGG AYNVMGSKHL GADLNLAWPT AQIAVMGAQG AVNILHRRTI DATA SEQUENCE ADAGDDAEAT RARLIQEYED ALLNPYTAAE RGYVDAVIMP SDTRRHIVRG DATA SEQUENCE LRQLRTKRES LPPKKHGNIP L 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.338 176.300 0.063 0.000 2.045 10 D CA 0.000 54.018 54.000 0.029 0.000 0.868 10 D CB 0.000 40.809 40.800 0.015 0.000 0.688 11 I N -0.561 120.085 120.570 0.128 0.000 4.811 11 I HA 0.252 4.422 4.170 0.000 0.000 0.388 11 I C 0.209 176.447 176.117 0.200 0.000 1.133 11 I CA 0.274 61.664 61.300 0.150 0.000 1.400 11 I CB 0.150 38.239 38.000 0.147 0.000 2.153 11 I HN 0.330 nan 8.210 nan 0.000 0.695 12 H N 0.070 119.141 119.070 0.001 0.000 2.553 12 H HA 0.379 4.935 4.556 0.000 0.000 0.265 12 H C 0.541 175.870 175.328 0.002 0.000 0.964 12 H CA 0.870 56.919 56.048 0.001 0.000 1.156 12 H CB -0.213 29.550 29.762 0.001 0.000 1.411 12 H HN 0.269 nan 8.280 nan 0.000 0.558 13 T N -2.664 111.963 114.554 0.122 0.000 2.928 13 T HA 0.168 4.518 4.350 0.000 0.000 0.284 13 T C 1.450 176.174 174.700 0.041 0.000 1.008 13 T CA -0.444 61.695 62.100 0.065 0.000 1.057 13 T CB 1.845 70.742 68.868 0.048 0.000 1.018 13 T HN 0.009 nan 8.240 nan 0.000 0.493 14 T N 1.893 116.463 114.554 0.028 0.000 2.684 14 T HA -0.140 4.210 4.350 0.000 0.000 0.267 14 T C 2.418 177.129 174.700 0.019 0.000 1.036 14 T CA 1.624 63.735 62.100 0.018 0.000 1.148 14 T CB -0.808 68.069 68.868 0.014 0.000 0.863 14 T HN 0.821 nan 8.240 nan 0.000 0.436 15 A N 1.391 124.223 122.820 0.020 0.000 1.917 15 A HA 0.021 4.341 4.320 0.000 0.000 0.219 15 A C 2.643 180.239 177.584 0.019 0.000 1.182 15 A CA 2.038 54.086 52.037 0.017 0.000 0.633 15 A CB -1.405 17.604 19.000 0.016 0.000 0.819 15 A HN 0.536 nan 8.150 nan 0.000 0.448 16 G N -0.560 108.256 108.800 0.026 0.000 2.408 16 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 16 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 16 G C 1.663 176.577 174.900 0.024 0.000 1.150 16 G CA 1.054 46.172 45.100 0.029 0.000 0.776 16 G HN 0.596 nan 8.290 nan 0.000 0.542 17 K N 0.113 120.525 120.400 0.021 0.000 2.002 17 K HA 0.049 4.369 4.320 0.000 0.000 0.209 17 K C 2.470 179.076 176.600 0.009 0.000 1.048 17 K CA 0.944 57.237 56.287 0.010 0.000 0.930 17 K CB -0.428 32.076 32.500 0.006 0.000 0.714 17 K HN 0.212 nan 8.250 nan 0.000 0.438 18 L N 0.740 121.970 121.223 0.012 0.000 2.051 18 L HA -0.286 4.054 4.340 0.000 0.000 0.214 18 L C 2.659 179.537 176.870 0.013 0.000 1.076 18 L CA 1.591 56.439 54.840 0.013 0.000 0.758 18 L CB -0.899 41.168 42.059 0.013 0.000 0.890 18 L HN 0.295 nan 8.230 nan 0.000 0.433 19 A N 0.249 123.077 122.820 0.013 0.000 1.855 19 A HA -0.279 4.041 4.320 0.000 0.000 0.215 19 A C 1.958 179.546 177.584 0.007 0.000 1.191 19 A CA 1.832 53.877 52.037 0.013 0.000 0.613 19 A CB -0.761 18.248 19.000 0.015 0.000 0.829 19 A HN 0.484 nan 8.150 nan 0.000 0.442 20 D N -0.500 119.901 120.400 0.002 0.000 2.170 20 D HA -0.234 4.406 4.640 0.000 0.000 0.193 20 D C 1.692 177.971 176.300 -0.036 0.000 1.004 20 D CA 1.758 55.749 54.000 -0.015 0.000 0.860 20 D CB -0.227 40.562 40.800 -0.019 0.000 0.931 20 D HN 0.221 nan 8.370 nan 0.000 0.448 21 L N 0.869 122.079 121.223 -0.022 0.000 2.012 21 L HA -0.121 4.219 4.340 0.000 0.000 0.210 21 L C 2.262 179.140 176.870 0.014 0.000 1.073 21 L CA 1.790 56.624 54.840 -0.010 0.000 0.748 21 L CB -0.920 41.163 42.059 0.041 0.000 0.891 21 L HN 0.075 nan 8.230 nan 0.000 0.431 22 R N -0.990 119.523 120.500 0.021 0.000 2.083 22 R HA -0.170 4.170 4.340 0.000 0.000 0.237 22 R C 2.422 178.742 176.300 0.032 0.000 1.137 22 R CA 1.504 57.623 56.100 0.032 0.000 0.951 22 R CB -0.574 29.742 30.300 0.027 0.000 0.851 22 R HN 0.314 nan 8.270 nan 0.000 0.434 23 R N 1.369 121.880 120.500 0.020 0.000 2.120 23 R HA -0.076 4.264 4.340 0.000 0.000 0.234 23 R C 1.977 178.292 176.300 0.026 0.000 1.123 23 R CA 1.323 57.442 56.100 0.032 0.000 0.975 23 R CB -0.024 30.292 30.300 0.027 0.000 0.866 23 R HN 0.247 nan 8.270 nan 0.000 0.446 24 R N -0.045 120.421 120.500 -0.056 0.000 2.092 24 R HA -0.041 4.299 4.340 0.000 0.000 0.231 24 R C 2.413 178.667 176.300 -0.076 0.000 1.119 24 R CA 1.199 57.170 56.100 -0.215 0.000 0.970 24 R CB -0.320 29.567 30.300 -0.689 0.000 0.864 24 R HN 0.257 nan 8.270 nan 0.000 0.440 25 I N 1.040 121.667 120.570 0.094 0.000 2.113 25 I HA -0.263 3.907 4.170 0.000 0.000 0.238 25 I C 2.064 178.226 176.117 0.075 0.000 1.070 25 I CA 1.464 62.869 61.300 0.175 0.000 1.332 25 I CB -0.230 37.835 38.000 0.109 0.000 1.044 25 I HN 0.050 nan 8.210 nan 0.000 0.402 26 E N 0.861 121.094 120.200 0.055 0.000 2.058 26 E HA -0.232 4.118 4.350 0.000 0.000 0.194 26 E C 2.029 178.689 176.600 0.099 0.000 0.997 26 E CA 1.178 57.599 56.400 0.036 0.000 0.801 26 E CB -0.240 29.540 29.700 0.132 0.000 0.746 26 E HN 0.401 nan 8.360 nan 0.000 0.450 27 E N -0.153 120.150 120.200 0.173 0.000 2.114 27 E HA -0.271 4.079 4.350 0.000 0.000 0.199 27 E C 1.911 178.671 176.600 0.266 0.000 1.008 27 E CA 1.267 57.813 56.400 0.243 0.000 0.810 27 E CB -0.177 29.694 29.700 0.284 0.000 0.739 27 E HN 0.302 nan 8.360 nan 0.000 0.456 28 A N 0.747 123.712 122.820 0.241 0.000 1.970 28 A HA -0.095 4.225 4.320 0.000 0.000 0.216 28 A C 2.302 179.933 177.584 0.079 0.000 1.170 28 A CA 1.523 53.711 52.037 0.250 0.000 0.645 28 A CB -0.552 18.589 19.000 0.235 0.000 0.816 28 A HN 0.367 nan 8.150 nan 0.000 0.447 29 T N -3.584 110.920 114.554 -0.084 0.000 3.163 29 T HA -0.022 4.328 4.350 0.000 0.000 0.260 29 T C 1.335 175.828 174.700 -0.346 0.000 1.156 29 T CA 1.266 63.227 62.100 -0.232 0.000 1.072 29 T CB -0.387 68.284 68.868 -0.329 0.000 0.937 29 T HN 0.592 nan 8.240 nan 0.000 0.528 30 H N 0.416 119.540 119.070 0.090 0.000 2.373 30 H HA 0.542 5.098 4.556 0.000 0.000 0.290 30 H C 2.562 177.928 175.328 0.063 0.000 0.989 30 H CA 0.506 56.594 56.048 0.068 0.000 1.250 30 H CB -0.329 29.470 29.762 0.060 0.000 1.477 30 H HN 0.405 nan 8.280 nan 0.000 0.551 31 A N 0.861 123.795 122.820 0.189 0.000 1.287 31 A HA -0.288 4.032 4.320 0.000 0.000 0.240 31 A C 1.764 179.385 177.584 0.062 0.000 0.778 31 A CA 2.091 54.201 52.037 0.122 0.000 1.094 31 A CB -2.247 16.823 19.000 0.117 0.000 1.471 31 A HN 0.631 nan 8.150 nan 0.000 0.723 32 G N -0.131 108.702 108.800 0.056 0.000 2.544 32 G HA2 0.518 4.478 3.960 0.000 0.000 0.242 32 G HA3 0.518 4.478 3.960 0.000 0.000 0.242 32 G C 0.415 175.326 174.900 0.018 0.000 1.247 32 G CA 1.010 46.118 45.100 0.013 0.000 0.840 32 G HN 2.038 nan 8.290 nan 0.000 0.578 33 S N 0.596 116.288 115.700 -0.014 0.000 2.579 33 S HA 0.362 4.832 4.470 0.000 0.000 0.275 33 S C 1.703 176.301 174.600 -0.003 0.000 1.345 33 S CA 0.157 58.349 58.200 -0.012 0.000 1.031 33 S CB 1.444 64.628 63.200 -0.027 0.000 0.892 33 S HN 1.327 nan 8.310 nan 0.000 0.529 34 A N 1.709 124.520 122.820 -0.014 0.000 2.024 34 A HA -0.103 4.217 4.320 0.000 0.000 0.220 34 A C 2.217 179.802 177.584 0.002 0.000 1.164 34 A CA 1.706 53.733 52.037 -0.017 0.000 0.643 34 A CB -0.753 18.225 19.000 -0.036 0.000 0.806 34 A HN 0.845 nan 8.150 nan 0.000 0.451 35 R N 0.218 120.720 120.500 0.003 0.000 2.062 35 R HA 0.105 4.445 4.340 0.000 0.000 0.229 35 R C 2.139 178.451 176.300 0.020 0.000 1.128 35 R CA 1.820 57.927 56.100 0.012 0.000 0.960 35 R CB -1.112 29.193 30.300 0.009 0.000 0.855 35 R HN 0.334 nan 8.270 nan 0.000 0.432 36 A N 0.004 122.835 122.820 0.018 0.000 1.978 36 A HA -0.088 4.232 4.320 0.000 0.000 0.220 36 A C 2.279 179.880 177.584 0.028 0.000 1.170 36 A CA 1.690 53.750 52.037 0.039 0.000 0.636 36 A CB -0.704 18.314 19.000 0.030 0.000 0.810 36 A HN 0.187 nan 8.150 nan 0.000 0.448 37 V N -0.016 119.899 119.914 0.001 0.000 2.720 37 V HA -0.245 3.875 4.120 0.000 0.000 0.256 37 V C 2.292 178.336 176.094 -0.083 0.000 1.082 37 V CA 2.217 64.483 62.300 -0.057 0.000 1.101 37 V CB -0.703 31.110 31.823 -0.016 0.000 0.693 37 V HN 0.661 nan 8.190 nan 0.000 0.479 38 E N -0.640 119.568 120.200 0.013 0.000 2.076 38 E HA -0.106 4.244 4.350 0.000 0.000 0.190 38 E C 2.151 178.780 176.600 0.048 0.000 0.979 38 E CA 0.434 56.876 56.400 0.070 0.000 0.807 38 E CB -0.079 29.662 29.700 0.067 0.000 0.761 38 E HN 0.313 nan 8.360 nan 0.000 0.454 39 K N 0.998 121.414 120.400 0.027 0.000 2.360 39 K HA -0.148 4.172 4.320 0.000 0.000 0.201 39 K C 2.059 178.654 176.600 -0.008 0.000 1.046 39 K CA 1.053 57.355 56.287 0.025 0.000 0.940 39 K CB 0.036 32.566 32.500 0.049 0.000 0.748 39 K HN 0.255 nan 8.250 nan 0.000 0.465 40 Q N -1.139 118.634 119.800 -0.046 0.000 2.390 40 Q HA -0.004 4.336 4.340 0.000 0.000 0.216 40 Q C 1.736 177.721 176.000 -0.025 0.000 0.916 40 Q CA 1.040 56.793 55.803 -0.083 0.000 0.911 40 Q CB -0.637 28.030 28.738 -0.119 0.000 1.035 40 Q HN 0.466 nan 8.270 nan 0.000 0.541 41 H N 1.643 120.715 119.070 0.003 0.000 2.319 41 H HA -0.054 4.502 4.556 0.000 0.000 0.297 41 H C 2.122 177.447 175.328 -0.004 0.000 1.097 41 H CA 1.655 57.704 56.048 0.002 0.000 1.285 41 H CB 0.125 29.892 29.762 0.009 0.000 1.368 41 H HN 0.491 nan 8.280 nan 0.000 0.495 42 A N 1.518 124.413 122.820 0.125 0.000 1.958 42 A HA -0.238 4.082 4.320 0.000 0.000 0.221 42 A C 1.676 179.281 177.584 0.036 0.000 1.178 42 A CA 2.066 54.142 52.037 0.065 0.000 0.642 42 A CB -0.335 18.691 19.000 0.044 0.000 0.816 42 A HN 0.595 nan 8.150 nan 0.000 0.453 43 K N -1.736 118.674 120.400 0.017 0.000 2.681 43 K HA 0.445 4.765 4.320 0.000 0.000 0.211 43 K C 0.701 177.304 176.600 0.005 0.000 1.075 43 K CA 0.245 56.533 56.287 0.001 0.000 1.141 43 K CB -0.420 32.064 32.500 -0.026 0.000 0.896 43 K HN 0.748 nan 8.250 nan 0.000 0.470 44 G N 1.689 110.506 108.800 0.030 0.000 2.168 44 G HA2 -0.326 3.634 3.960 0.000 0.000 0.257 44 G HA3 -0.326 3.634 3.960 0.000 0.000 0.257 44 G C -0.262 174.659 174.900 0.035 0.000 0.997 44 G CA 0.368 45.488 45.100 0.033 0.000 0.708 44 G HN 0.453 nan 8.290 nan 0.000 0.520 45 K N -0.867 119.553 120.400 0.033 0.000 2.098 45 K HA 0.746 5.066 4.320 0.000 0.000 0.244 45 K C 0.824 177.476 176.600 0.088 0.000 1.014 45 K CA -0.506 55.793 56.287 0.021 0.000 0.917 45 K CB 0.893 33.370 32.500 -0.039 0.000 1.072 45 K HN 0.195 nan 8.250 nan 0.000 0.477 46 L N -0.356 120.901 121.223 0.058 0.000 2.341 46 L HA 0.301 4.641 4.340 0.000 0.000 0.267 46 L C 0.947 177.826 176.870 0.015 0.000 1.022 46 L CA -0.706 54.188 54.840 0.091 0.000 0.844 46 L CB 1.542 43.641 42.059 0.068 0.000 1.436 46 L HN 0.625 nan 8.230 nan 0.000 0.483 47 T N -0.052 114.516 114.554 0.024 0.000 3.235 47 T HA 0.242 4.592 4.350 0.000 0.000 0.251 47 T C 1.071 175.773 174.700 0.002 0.000 1.060 47 T CA 0.565 62.658 62.100 -0.011 0.000 0.949 47 T CB 0.217 69.094 68.868 0.015 0.000 1.020 47 T HN 0.740 nan 8.240 nan 0.000 0.564 48 A N 2.019 124.836 122.820 -0.005 0.000 1.467 48 A HA -0.390 3.930 4.320 0.000 0.000 0.224 48 A C 1.788 179.330 177.584 -0.070 0.000 0.387 48 A CA 2.120 54.143 52.037 -0.023 0.000 1.098 48 A CB -1.690 17.315 19.000 0.008 0.000 1.464 48 A HN 0.474 nan 8.150 nan 0.000 0.719 49 R N -0.186 120.281 120.500 -0.055 0.000 2.105 49 R HA -0.112 4.228 4.340 0.000 0.000 0.239 49 R C 2.136 178.376 176.300 -0.100 0.000 1.135 49 R CA 1.801 57.846 56.100 -0.091 0.000 0.967 49 R CB -0.280 29.999 30.300 -0.034 0.000 0.861 49 R HN 0.862 nan 8.270 nan 0.000 0.442 50 E N -0.410 119.766 120.200 -0.040 0.000 2.152 50 E HA -0.128 4.222 4.350 0.000 0.000 0.192 50 E C 2.013 178.580 176.600 -0.055 0.000 0.983 50 E CA 0.647 57.033 56.400 -0.024 0.000 0.818 50 E CB 0.137 29.861 29.700 0.041 0.000 0.758 50 E HN 0.299 nan 8.360 nan 0.000 0.467 51 R N 0.501 120.963 120.500 -0.063 0.000 2.096 51 R HA -0.084 4.256 4.340 0.000 0.000 0.235 51 R C 2.353 178.571 176.300 -0.136 0.000 1.127 51 R CA 0.963 57.017 56.100 -0.076 0.000 0.968 51 R CB -0.361 29.901 30.300 -0.063 0.000 0.861 51 R HN 0.204 nan 8.270 nan 0.000 0.440 52 I N 1.252 121.691 120.570 -0.219 0.000 2.226 52 I HA -0.265 3.905 4.170 0.000 0.000 0.245 52 I C 1.528 177.464 176.117 -0.300 0.000 1.100 52 I CA 1.333 62.416 61.300 -0.362 0.000 1.374 52 I CB -0.301 37.282 38.000 -0.694 0.000 1.057 52 I HN 0.084 nan 8.210 nan 0.000 0.413 53 D N 0.764 121.031 120.400 -0.222 0.000 2.117 53 D HA -0.144 4.496 4.640 0.000 0.000 0.198 53 D C 2.224 178.475 176.300 -0.082 0.000 0.982 53 D CA 0.994 54.916 54.000 -0.129 0.000 0.828 53 D CB -0.258 40.495 40.800 -0.079 0.000 0.967 53 D HN 0.217 nan 8.370 nan 0.000 0.464 54 L N 0.040 121.221 121.223 -0.071 0.000 1.990 54 L HA -0.205 4.135 4.340 0.000 0.000 0.213 54 L C 2.291 179.132 176.870 -0.048 0.000 1.072 54 L CA 0.963 55.775 54.840 -0.046 0.000 0.755 54 L CB -0.200 41.839 42.059 -0.032 0.000 0.889 54 L HN 0.095 nan 8.230 nan 0.000 0.432 55 L N -0.528 120.654 121.223 -0.069 0.000 2.027 55 L HA -0.066 4.274 4.340 0.000 0.000 0.206 55 L C 0.797 177.637 176.870 -0.051 0.000 1.074 55 L CA 1.455 56.260 54.840 -0.060 0.000 0.745 55 L CB -0.179 41.833 42.059 -0.078 0.000 0.898 55 L HN 0.003 nan 8.230 nan 0.000 0.433 56 L N 0.827 122.010 121.223 -0.067 0.000 2.350 56 L HA 0.193 4.533 4.340 0.000 0.000 0.275 56 L C -0.228 176.634 176.870 -0.012 0.000 1.099 56 L CA -0.974 53.848 54.840 -0.029 0.000 0.808 56 L CB 0.375 42.420 42.059 -0.022 0.000 1.149 56 L HN 0.084 nan 8.230 nan 0.000 0.442 57 D N 2.496 122.900 120.400 0.006 0.000 2.525 57 D HA -0.024 4.616 4.640 0.000 0.000 0.235 57 D C 0.086 176.395 176.300 0.015 0.000 1.137 57 D CA 0.368 54.373 54.000 0.009 0.000 0.868 57 D CB 0.413 41.223 40.800 0.017 0.000 1.180 57 D HN 0.431 nan 8.370 nan 0.000 0.465 58 E N 0.413 120.618 120.200 0.008 0.000 2.465 58 E HA 0.233 4.583 4.350 0.000 0.000 0.260 58 E C 1.312 177.922 176.600 0.018 0.000 0.980 58 E CA 0.478 56.884 56.400 0.010 0.000 0.927 58 E CB 0.331 30.033 29.700 0.004 0.000 0.934 58 E HN 0.689 nan 8.360 nan 0.000 0.459 59 G N 2.458 111.273 108.800 0.025 0.000 2.234 59 G HA2 -0.402 3.558 3.960 0.000 0.000 0.260 59 G HA3 -0.402 3.558 3.960 0.000 0.000 0.260 59 G C 1.150 176.061 174.900 0.018 0.000 0.987 59 G CA 0.750 45.862 45.100 0.019 0.000 0.625 59 G HN 0.644 nan 8.290 nan 0.000 0.532 60 S N -0.599 115.124 115.700 0.039 0.000 2.406 60 S HA 0.340 4.810 4.470 0.000 0.000 0.224 60 S C 1.119 175.726 174.600 0.011 0.000 1.030 60 S CA 0.659 58.881 58.200 0.037 0.000 0.958 60 S CB -0.050 63.188 63.200 0.062 0.000 0.811 60 S HN 1.176 nan 8.310 nan 0.000 0.489 61 F N 3.691 123.566 119.950 -0.124 0.000 2.623 61 F HA 0.365 4.892 4.527 0.000 0.000 0.383 61 F C -0.543 175.077 175.800 -0.300 0.000 1.077 61 F CA -0.582 57.299 58.000 -0.198 0.000 1.268 61 F CB 0.474 39.386 39.000 -0.148 0.000 1.053 61 F HN -0.004 nan 8.300 nan 0.000 0.571 62 V N 6.401 125.595 119.914 -1.199 0.000 2.409 62 V HA 0.232 4.352 4.120 0.000 0.000 0.290 62 V C -0.138 175.101 176.094 -1.425 0.000 1.017 62 V CA -1.146 60.423 62.300 -1.218 0.000 0.841 62 V CB 1.276 32.362 31.823 -1.229 0.000 1.003 62 V HN 0.672 nan 8.190 nan 0.000 0.426 63 E N 3.795 123.286 120.200 -1.181 0.000 2.373 63 E HA 0.445 4.795 4.350 0.000 0.000 0.267 63 E C -1.130 175.171 176.600 -0.497 0.000 1.032 63 E CA -0.159 55.758 56.400 -0.806 0.000 0.889 63 E CB 1.206 30.618 29.700 -0.480 0.000 0.984 63 E HN 0.512 nan 8.360 nan 0.000 0.425 64 L N 2.984 124.008 121.223 -0.332 0.000 2.346 64 L HA 0.267 4.607 4.340 0.000 0.000 0.276 64 L C -0.194 176.580 176.870 -0.161 0.000 1.006 64 L CA -0.685 54.025 54.840 -0.217 0.000 0.817 64 L CB 1.553 43.521 42.059 -0.152 0.000 1.272 64 L HN 0.544 nan 8.230 nan 0.000 0.421 65 D N 1.033 121.342 120.400 -0.151 0.000 2.800 65 D HA -0.210 4.430 4.640 0.000 0.000 0.232 65 D C 1.031 177.252 176.300 -0.132 0.000 1.137 65 D CA 1.231 55.167 54.000 -0.106 0.000 0.718 65 D CB -0.578 40.191 40.800 -0.053 0.000 1.084 65 D HN 0.868 nan 8.370 nan 0.000 0.432 66 E N -0.705 119.318 120.200 -0.296 0.000 2.085 66 E HA -0.181 4.169 4.350 0.000 0.000 0.194 66 E C 1.121 177.625 176.600 -0.161 0.000 0.994 66 E CA 1.125 57.307 56.400 -0.364 0.000 0.801 66 E CB 0.038 29.282 29.700 -0.760 0.000 0.743 66 E HN 0.262 nan 8.360 nan 0.000 0.453 67 F N 0.380 120.260 119.950 -0.116 0.000 2.668 67 F HA 0.419 4.946 4.527 0.000 0.000 0.297 67 F C 0.343 176.204 175.800 0.102 0.000 1.124 67 F CA -0.610 57.312 58.000 -0.130 0.000 1.353 67 F CB -0.412 38.435 39.000 -0.254 0.000 0.992 67 F HN -0.063 nan 8.300 nan 0.000 0.524 68 A N 1.260 124.214 122.820 0.222 0.000 2.488 68 A HA 0.490 4.810 4.320 0.000 0.000 0.249 68 A C 0.586 178.306 177.584 0.228 0.000 1.083 68 A CA -0.053 52.088 52.037 0.173 0.000 0.768 68 A CB 0.174 19.221 19.000 0.078 0.000 1.017 68 A HN 0.428 nan 8.150 nan 0.000 0.496 69 R N 0.503 121.120 120.500 0.195 0.000 2.854 69 R HA 0.421 4.761 4.340 0.000 0.000 0.271 69 R C -0.502 175.903 176.300 0.175 0.000 0.996 69 R CA -0.904 55.304 56.100 0.180 0.000 0.961 69 R CB 1.220 31.611 30.300 0.153 0.000 1.182 69 R HN 0.888 nan 8.270 nan 0.000 0.479 70 H N 1.181 120.278 119.070 0.045 0.000 2.534 70 H HA 0.268 4.824 4.556 0.000 0.000 0.364 70 H C 0.226 175.550 175.328 -0.006 0.000 1.328 70 H CA -0.292 55.758 56.048 0.003 0.000 1.415 70 H CB 0.999 30.736 29.762 -0.041 0.000 1.573 70 H HN 0.577 nan 8.280 nan 0.000 0.601 71 R N -0.386 120.115 120.500 0.002 0.000 2.527 71 R HA 0.221 4.561 4.340 0.000 0.000 0.402 71 R C -0.192 175.884 176.300 -0.373 0.000 0.933 71 R CA -0.343 55.682 56.100 -0.125 0.000 1.171 71 R CB 0.007 30.317 30.300 0.018 0.000 1.612 71 R HN 0.272 nan 8.270 nan 0.000 0.546 72 S N 0.527 115.678 115.700 -0.916 0.000 2.513 72 S HA 0.185 4.655 4.470 0.000 0.000 0.276 72 S C 0.406 174.784 174.600 -0.370 0.000 1.254 72 S CA -0.001 57.789 58.200 -0.684 0.000 1.053 72 S CB 1.517 64.176 63.200 -0.901 0.000 0.958 72 S HN 0.239 nan 8.310 nan 0.000 0.491 73 T N 2.915 117.323 114.554 -0.244 0.000 3.275 73 T HA 0.182 4.532 4.350 0.000 0.000 0.298 73 T C 0.923 175.539 174.700 -0.140 0.000 0.988 73 T CA -0.040 61.968 62.100 -0.153 0.000 0.936 73 T CB -0.497 68.302 68.868 -0.115 0.000 1.159 73 T HN 0.763 nan 8.240 nan 0.000 0.519 74 N N 0.062 118.631 118.700 -0.218 0.000 2.373 74 N HA 0.152 4.892 4.740 0.000 0.000 0.181 74 N C -0.099 175.168 175.510 -0.406 0.000 1.082 74 N CA 0.225 53.069 53.050 -0.344 0.000 0.885 74 N CB -0.163 38.031 38.487 -0.489 0.000 0.977 74 N HN 0.286 nan 8.380 nan 0.000 0.462 75 F N -0.248 119.682 119.950 -0.033 0.000 2.619 75 F HA 0.531 5.058 4.527 0.000 0.000 0.382 75 F C 1.440 177.240 175.800 -0.001 0.000 1.466 75 F CA -0.829 57.164 58.000 -0.012 0.000 1.137 75 F CB 0.847 39.844 39.000 -0.005 0.000 1.205 75 F HN 0.177 nan 8.300 nan 0.000 0.525 76 G N 0.122 109.018 108.800 0.159 0.000 2.328 76 G HA2 -0.392 3.568 3.960 0.000 0.000 0.256 76 G HA3 -0.392 3.568 3.960 0.000 0.000 0.256 76 G C 1.626 176.576 174.900 0.084 0.000 1.014 76 G CA 0.639 45.798 45.100 0.099 0.000 0.620 76 G HN 0.441 nan 8.290 nan 0.000 0.530 77 L N 0.250 121.534 121.223 0.103 0.000 2.149 77 L HA -0.295 4.045 4.340 0.000 0.000 0.223 77 L C 2.498 179.420 176.870 0.087 0.000 1.089 77 L CA 2.190 57.096 54.840 0.111 0.000 0.800 77 L CB -0.633 41.438 42.059 0.020 0.000 0.897 77 L HN 0.371 nan 8.230 nan 0.000 0.443 78 D N -0.223 120.188 120.400 0.018 0.000 2.286 78 D HA -0.272 4.368 4.640 0.000 0.000 0.195 78 D C 2.029 178.348 176.300 0.032 0.000 1.012 78 D CA 1.558 55.562 54.000 0.006 0.000 0.901 78 D CB 0.107 40.898 40.800 -0.015 0.000 0.903 78 D HN 0.427 nan 8.370 nan 0.000 0.451 79 A N 0.613 123.461 122.820 0.047 0.000 1.869 79 A HA -0.221 4.099 4.320 0.000 0.000 0.218 79 A C 0.965 178.569 177.584 0.033 0.000 1.203 79 A CA 1.950 54.010 52.037 0.037 0.000 0.638 79 A CB -0.507 18.519 19.000 0.043 0.000 0.831 79 A HN 0.510 nan 8.150 nan 0.000 0.450 80 N N -1.267 117.475 118.700 0.070 0.000 2.372 80 N HA 0.524 5.264 4.740 0.000 0.000 0.285 80 N C -0.956 174.629 175.510 0.125 0.000 1.008 80 N CA -0.653 52.426 53.050 0.049 0.000 0.880 80 N CB 1.584 40.064 38.487 -0.013 0.000 1.239 80 N HN 0.108 nan 8.380 nan 0.000 0.484 81 R N 1.634 122.159 120.500 0.041 0.000 2.587 81 R HA 0.417 4.757 4.340 0.000 0.000 0.283 81 R C -2.540 173.754 176.300 -0.011 0.000 1.472 81 R CA -1.616 54.517 56.100 0.056 0.000 1.578 81 R CB 0.141 30.432 30.300 -0.015 0.000 1.130 81 R HN 0.492 nan 8.270 nan 0.000 0.602 82 P HA -0.096 nan 4.420 nan 0.000 0.262 82 P C -0.765 176.594 177.300 0.099 0.000 1.182 82 P CA 0.199 63.344 63.100 0.075 0.000 0.761 82 P CB 0.261 32.075 31.700 0.191 0.000 0.795 83 Y N 1.843 122.215 120.300 0.119 0.000 2.610 83 Y HA 0.258 4.808 4.550 0.000 0.000 0.332 83 Y C 2.086 178.057 175.900 0.119 0.000 1.201 83 Y CA 1.404 59.589 58.100 0.141 0.000 1.465 83 Y CB -0.367 38.198 38.460 0.176 0.000 1.283 83 Y HN 0.798 nan 8.280 nan 0.000 0.563 84 G N 2.018 110.991 108.800 0.288 0.000 2.179 84 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 84 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 84 G C 0.505 175.455 174.900 0.083 0.000 0.977 84 G CA 0.230 45.410 45.100 0.133 0.000 0.641 84 G HN 0.873 nan 8.290 nan 0.000 0.533 85 D N -0.615 119.869 120.400 0.140 0.000 2.702 85 D HA -0.152 4.488 4.640 0.000 0.000 0.233 85 D C 1.684 178.071 176.300 0.145 0.000 1.164 85 D CA 2.921 57.002 54.000 0.136 0.000 0.638 85 D CB -1.286 39.546 40.800 0.052 0.000 1.041 85 D HN 2.143 nan 8.370 nan 0.000 0.422 86 G N -2.231 106.657 108.800 0.146 0.000 2.175 86 G HA2 -0.234 3.726 3.960 0.000 0.000 0.244 86 G HA3 -0.234 3.726 3.960 0.000 0.000 0.244 86 G C 0.195 174.991 174.900 -0.173 0.000 0.982 86 G CA 0.451 45.654 45.100 0.170 0.000 0.641 86 G HN 0.907 nan 8.290 nan 0.000 0.527 87 V N -0.367 119.346 119.914 -0.335 0.000 3.087 87 V HA 0.749 4.869 4.120 0.000 0.000 0.306 87 V C -0.846 175.149 176.094 -0.164 0.000 1.187 87 V CA -0.540 61.496 62.300 -0.439 0.000 0.999 87 V CB 2.481 33.718 31.823 -0.976 0.000 1.049 87 V HN 0.557 nan 8.190 nan 0.000 0.431 88 V N 4.051 123.923 119.914 -0.071 0.000 2.487 88 V HA 0.808 4.928 4.120 0.000 0.000 0.298 88 V C -0.094 176.049 176.094 0.083 0.000 1.028 88 V CA -0.048 62.261 62.300 0.014 0.000 0.860 88 V CB 1.921 33.751 31.823 0.012 0.000 0.991 88 V HN 1.094 nan 8.190 nan 0.000 0.427 89 T N 1.053 115.686 114.554 0.132 0.000 2.883 89 T HA 0.979 5.329 4.350 0.000 0.000 0.301 89 T C -0.187 174.605 174.700 0.154 0.000 1.158 89 T CA -0.088 62.105 62.100 0.156 0.000 1.007 89 T CB 2.278 71.189 68.868 0.071 0.000 1.186 89 T HN 1.508 nan 8.240 nan 0.000 0.499 90 G N 0.410 109.296 108.800 0.143 0.000 2.351 90 G HA2 0.461 4.421 3.960 0.000 0.000 0.279 90 G HA3 0.461 4.421 3.960 0.000 0.000 0.279 90 G C -2.054 172.856 174.900 0.016 0.000 1.297 90 G CA -0.343 44.708 45.100 -0.083 0.000 0.886 90 G HN 1.529 nan 8.290 nan 0.000 0.493 91 Y N -1.062 119.112 120.300 -0.210 0.000 2.545 91 Y HA 0.919 5.469 4.550 0.000 0.000 0.348 91 Y C 0.390 176.296 175.900 0.011 0.000 1.002 91 Y CA -0.498 57.528 58.100 -0.124 0.000 1.039 91 Y CB 1.762 40.009 38.460 -0.356 0.000 1.271 91 Y HN 1.519 nan 8.280 nan 0.000 0.467 92 G N 0.217 109.173 108.800 0.261 0.000 2.677 92 G HA2 0.564 4.524 3.960 0.000 0.000 0.283 92 G HA3 0.564 4.524 3.960 0.000 0.000 0.283 92 G C -1.399 173.617 174.900 0.193 0.000 1.221 92 G CA -0.475 44.745 45.100 0.200 0.000 0.851 92 G HN 1.076 nan 8.290 nan 0.000 0.504 93 T N -2.483 112.146 114.554 0.124 0.000 2.907 93 T HA 0.691 5.041 4.350 0.000 0.000 0.292 93 T C -1.267 173.463 174.700 0.050 0.000 1.043 93 T CA -0.732 61.420 62.100 0.086 0.000 1.003 93 T CB 2.019 70.930 68.868 0.071 0.000 1.084 93 T HN 0.796 nan 8.240 nan 0.000 0.483 94 V N 2.524 122.455 119.914 0.029 0.000 2.376 94 V HA 0.395 4.515 4.120 0.000 0.000 0.287 94 V C -0.489 175.599 176.094 -0.009 0.000 1.015 94 V CA -0.520 61.781 62.300 0.001 0.000 0.834 94 V CB 0.906 32.721 31.823 -0.012 0.000 1.001 94 V HN 1.128 nan 8.190 nan 0.000 0.428 95 D N 4.382 124.775 120.400 -0.011 0.000 2.800 95 D HA -0.178 4.462 4.640 0.000 0.000 0.232 95 D C 1.310 177.614 176.300 0.005 0.000 1.137 95 D CA 1.771 55.764 54.000 -0.012 0.000 0.718 95 D CB -1.114 39.669 40.800 -0.029 0.000 1.084 95 D HN 1.387 nan 8.370 nan 0.000 0.432 96 G N -0.540 108.268 108.800 0.013 0.000 2.179 96 G HA2 -0.374 3.586 3.960 0.000 0.000 0.260 96 G HA3 -0.374 3.586 3.960 0.000 0.000 0.260 96 G C 0.321 175.234 174.900 0.021 0.000 0.977 96 G CA 0.607 45.719 45.100 0.021 0.000 0.641 96 G HN 0.538 nan 8.290 nan 0.000 0.533 97 R N 1.006 121.516 120.500 0.016 0.000 2.637 97 R HA 0.532 4.872 4.340 0.000 0.000 0.291 97 R C -2.531 173.790 176.300 0.036 0.000 0.963 97 R CA -2.003 54.105 56.100 0.013 0.000 0.901 97 R CB 2.079 32.372 30.300 -0.013 0.000 1.160 97 R HN 0.115 nan 8.270 nan 0.000 0.457 98 P HA 0.101 nan 4.420 nan 0.000 0.271 98 P C -0.730 176.629 177.300 0.099 0.000 1.218 98 P CA -0.095 63.059 63.100 0.089 0.000 0.780 98 P CB 1.137 32.883 31.700 0.077 0.000 0.901 99 V N 1.054 121.059 119.914 0.152 0.000 3.098 99 V HA 0.573 4.693 4.120 0.000 0.000 0.294 99 V C -1.041 175.177 176.094 0.207 0.000 1.351 99 V CA -0.690 61.697 62.300 0.145 0.000 0.999 99 V CB 2.251 34.127 31.823 0.090 0.000 1.104 99 V HN 0.833 nan 8.190 nan 0.000 0.438 100 A N 3.407 126.349 122.820 0.203 0.000 2.356 100 A HA 0.984 5.304 4.320 0.000 0.000 0.323 100 A C -1.181 176.498 177.584 0.158 0.000 1.119 100 A CA -0.577 51.588 52.037 0.215 0.000 0.790 100 A CB 2.012 21.185 19.000 0.289 0.000 1.273 100 A HN 1.526 nan 8.150 nan 0.000 0.452 101 V N 2.253 122.258 119.914 0.153 0.000 2.932 101 V HA 0.793 4.913 4.120 0.000 0.000 0.307 101 V C -1.781 174.399 176.094 0.143 0.000 1.147 101 V CA -0.817 61.523 62.300 0.067 0.000 0.951 101 V CB 1.818 33.630 31.823 -0.019 0.000 1.031 101 V HN 1.214 nan 8.190 nan 0.000 0.426 102 F N 3.186 123.155 119.950 0.032 0.000 2.546 102 F HA 0.894 5.421 4.527 0.000 0.000 0.320 102 F C -0.259 175.527 175.800 -0.023 0.000 1.076 102 F CA -0.815 57.184 58.000 -0.000 0.000 0.928 102 F CB 2.162 41.160 39.000 -0.003 0.000 1.189 102 F HN 0.361 nan 8.300 nan 0.000 0.465 103 S N 2.119 117.882 115.700 0.105 0.000 2.774 103 S HA 0.289 4.759 4.470 0.000 0.000 0.297 103 S C -1.006 173.624 174.600 0.051 0.000 1.143 103 S CA -0.666 57.538 58.200 0.006 0.000 1.090 103 S CB 0.737 63.899 63.200 -0.064 0.000 1.019 103 S HN 0.709 nan 8.310 nan 0.000 0.482 104 Q N 2.449 122.324 119.800 0.125 0.000 2.296 104 Q HA 0.174 4.514 4.340 0.000 0.000 0.263 104 Q C -0.797 175.288 176.000 0.142 0.000 1.026 104 Q CA -0.310 55.582 55.803 0.148 0.000 0.912 104 Q CB 0.694 29.631 28.738 0.332 0.000 1.198 104 Q HN 0.436 nan 8.270 nan 0.000 0.407 105 D N 2.603 123.068 120.400 0.108 0.000 2.411 105 D HA 0.020 4.660 4.640 0.000 0.000 0.225 105 D C -0.008 176.404 176.300 0.185 0.000 1.156 105 D CA -0.449 53.626 54.000 0.125 0.000 0.874 105 D CB 0.287 41.130 40.800 0.072 0.000 1.034 105 D HN 0.486 nan 8.370 nan 0.000 0.502 106 F N 2.797 122.795 119.950 0.080 0.000 2.250 106 F HA -0.185 4.342 4.527 0.000 0.000 0.301 106 F C 2.303 178.140 175.800 0.062 0.000 1.077 106 F CA 1.732 59.781 58.000 0.081 0.000 1.348 106 F CB 0.021 39.051 39.000 0.050 0.000 1.040 106 F HN 0.419 nan 8.300 nan 0.000 0.509 107 T N -1.806 112.827 114.554 0.131 0.000 3.163 107 T HA 0.083 4.433 4.350 0.000 0.000 0.260 107 T C 0.325 174.988 174.700 -0.061 0.000 1.156 107 T CA 0.447 62.575 62.100 0.048 0.000 1.072 107 T CB -0.972 67.939 68.868 0.071 0.000 0.937 107 T HN -0.075 nan 8.240 nan 0.000 0.528 108 V N 1.756 121.632 119.914 -0.063 0.000 2.407 108 V HA 0.464 4.584 4.120 0.000 0.000 0.291 108 V C -0.410 175.693 176.094 0.015 0.000 1.018 108 V CA -1.240 61.023 62.300 -0.062 0.000 0.842 108 V CB 0.309 32.186 31.823 0.090 0.000 0.996 108 V HN 0.424 nan 8.190 nan 0.000 0.426 109 F N 3.757 123.658 119.950 -0.082 0.000 2.943 109 F HA -0.152 4.375 4.527 0.000 0.000 0.258 109 F C 1.572 177.259 175.800 -0.188 0.000 0.995 109 F CA 1.622 59.568 58.000 -0.089 0.000 0.896 109 F CB -1.453 37.534 39.000 -0.022 0.000 0.821 109 F HN 1.110 nan 8.300 nan 0.000 0.828 110 G N 0.246 108.878 108.800 -0.278 0.000 2.594 110 G HA2 -0.141 3.819 3.960 0.000 0.000 0.297 110 G HA3 -0.141 3.819 3.960 0.000 0.000 0.297 110 G C 1.115 175.703 174.900 -0.520 0.000 1.273 110 G CA 0.247 44.944 45.100 -0.673 0.000 0.974 110 G HN 1.311 nan 8.290 nan 0.000 0.552 111 G N 0.328 108.982 108.800 -0.243 0.000 2.683 111 G HA2 0.537 4.498 3.960 0.000 0.000 0.213 111 G HA3 0.537 4.498 3.960 0.000 0.000 0.213 111 G C 1.237 176.167 174.900 0.051 0.000 1.142 111 G CA 1.424 46.570 45.100 0.076 0.000 0.793 111 G HN 2.263 nan 8.290 nan 0.000 0.534 112 A N 0.421 123.225 122.820 -0.027 0.000 2.407 112 A HA -0.053 4.267 4.320 0.000 0.000 0.303 112 A C 0.549 177.884 177.584 -0.416 0.000 0.910 112 A CA 0.245 52.214 52.037 -0.113 0.000 1.219 112 A CB -0.589 18.386 19.000 -0.043 0.000 0.726 112 A HN 0.761 nan 8.150 nan 0.000 0.375 113 L N 4.634 125.500 121.223 -0.595 0.000 2.565 113 L HA 0.451 4.791 4.340 0.000 0.000 0.275 113 L C 1.006 177.403 176.870 -0.788 0.000 1.137 113 L CA 0.344 54.470 54.840 -1.190 0.000 0.915 113 L CB 0.014 41.519 42.059 -0.923 0.000 1.232 113 L HN 0.740 nan 8.230 nan 0.000 0.473 114 G N 3.109 111.473 108.800 -0.726 0.000 2.537 114 G HA2 0.199 4.159 3.960 0.000 0.000 0.297 114 G HA3 0.199 4.159 3.960 0.000 0.000 0.297 114 G C 0.432 175.105 174.900 -0.379 0.000 1.310 114 G CA 0.227 45.079 45.100 -0.413 0.000 1.027 114 G HN 0.857 nan 8.290 nan 0.000 0.505 115 E N -1.497 118.498 120.200 -0.342 0.000 2.086 115 E HA -0.080 4.270 4.350 0.000 0.000 0.190 115 E C 2.130 178.583 176.600 -0.244 0.000 0.975 115 E CA 0.871 57.120 56.400 -0.253 0.000 0.813 115 E CB -0.251 29.381 29.700 -0.114 0.000 0.768 115 E HN 0.144 nan 8.360 nan 0.000 0.457 116 V N 1.011 120.696 119.914 -0.381 0.000 2.261 116 V HA -0.292 3.828 4.120 0.000 0.000 0.246 116 V C 2.287 178.317 176.094 -0.107 0.000 1.047 116 V CA 2.175 64.339 62.300 -0.228 0.000 1.015 116 V CB -0.994 30.670 31.823 -0.265 0.000 0.642 116 V HN 0.393 nan 8.190 nan 0.000 0.446 117 Y N 1.579 121.718 120.300 -0.268 0.000 2.029 117 Y HA -0.396 4.154 4.550 0.000 0.000 0.269 117 Y C 2.377 178.141 175.900 -0.226 0.000 1.201 117 Y CA 2.119 60.099 58.100 -0.200 0.000 1.115 117 Y CB -0.743 37.592 38.460 -0.208 0.000 0.945 117 Y HN 0.264 nan 8.280 nan 0.000 0.497 118 G N -0.807 108.014 108.800 0.035 0.000 2.476 118 G HA2 -0.340 3.620 3.960 0.000 0.000 0.218 118 G HA3 -0.340 3.620 3.960 0.000 0.000 0.218 118 G C 1.301 176.124 174.900 -0.129 0.000 1.164 118 G CA 1.224 46.249 45.100 -0.126 0.000 0.768 118 G HN 0.483 nan 8.290 nan 0.000 0.560 119 Q N 0.255 119.992 119.800 -0.106 0.000 2.124 119 Q HA 0.017 4.357 4.340 0.000 0.000 0.202 119 Q C 2.585 178.543 176.000 -0.069 0.000 0.977 119 Q CA 1.357 57.111 55.803 -0.081 0.000 0.850 119 Q CB -0.101 28.601 28.738 -0.060 0.000 0.901 119 Q HN 0.459 nan 8.270 nan 0.000 0.429 120 K N 0.092 120.448 120.400 -0.074 0.000 2.097 120 K HA -0.124 4.196 4.320 0.000 0.000 0.206 120 K C 1.968 178.520 176.600 -0.079 0.000 1.049 120 K CA 1.202 57.448 56.287 -0.069 0.000 0.933 120 K CB -0.166 32.282 32.500 -0.087 0.000 0.717 120 K HN 0.226 nan 8.250 nan 0.000 0.442 121 I N 0.477 120.957 120.570 -0.149 0.000 2.252 121 I HA -0.246 3.924 4.170 0.000 0.000 0.245 121 I C 2.293 178.318 176.117 -0.154 0.000 1.102 121 I CA 0.857 62.006 61.300 -0.252 0.000 1.385 121 I CB -0.202 37.474 38.000 -0.540 0.000 1.064 121 I HN -0.072 nan 8.210 nan 0.000 0.414 122 V N 1.367 121.206 119.914 -0.124 0.000 2.343 122 V HA -0.332 3.788 4.120 0.000 0.000 0.247 122 V C 2.565 178.661 176.094 0.002 0.000 1.051 122 V CA 2.207 64.470 62.300 -0.063 0.000 1.036 122 V CB -0.599 31.184 31.823 -0.067 0.000 0.654 122 V HN 0.458 nan 8.190 nan 0.000 0.451 123 K N -0.597 119.806 120.400 0.005 0.000 2.211 123 K HA -0.159 4.161 4.320 0.000 0.000 0.204 123 K C 1.915 178.578 176.600 0.106 0.000 1.047 123 K CA 1.699 58.014 56.287 0.047 0.000 0.935 123 K CB -0.122 32.393 32.500 0.025 0.000 0.728 123 K HN 0.332 nan 8.250 nan 0.000 0.452 124 V N 0.774 120.747 119.914 0.099 0.000 2.992 124 V HA -0.038 4.082 4.120 0.000 0.000 0.250 124 V C 1.907 178.136 176.094 0.225 0.000 1.090 124 V CA 0.904 63.303 62.300 0.165 0.000 1.101 124 V CB -0.113 31.797 31.823 0.145 0.000 0.743 124 V HN 0.379 nan 8.190 nan 0.000 0.468 125 M N -0.689 119.007 119.600 0.160 0.000 2.319 125 M HA -0.098 4.382 4.480 0.000 0.000 0.265 125 M C 1.567 177.955 176.300 0.147 0.000 1.068 125 M CA 1.465 56.861 55.300 0.160 0.000 1.118 125 M CB -0.364 32.301 32.600 0.108 0.000 1.395 125 M HN 0.261 nan 8.290 nan 0.000 0.435 126 D N 0.023 120.504 120.400 0.135 0.000 2.183 126 D HA -0.057 4.583 4.640 0.000 0.000 0.205 126 D C 1.643 178.007 176.300 0.107 0.000 0.962 126 D CA 0.893 54.955 54.000 0.102 0.000 0.849 126 D CB -0.248 40.599 40.800 0.079 0.000 0.978 126 D HN 0.247 nan 8.370 nan 0.000 0.488 127 F N 1.899 121.868 119.950 0.032 0.000 2.095 127 F HA -0.236 4.291 4.527 0.000 0.000 0.298 127 F C 2.137 177.949 175.800 0.019 0.000 1.104 127 F CA 1.826 59.835 58.000 0.016 0.000 1.232 127 F CB -0.026 38.991 39.000 0.029 0.000 0.987 127 F HN -0.057 nan 8.300 nan 0.000 0.475 128 A N 0.150 123.130 122.820 0.265 0.000 1.855 128 A HA -0.140 4.180 4.320 0.000 0.000 0.215 128 A C 2.071 179.679 177.584 0.042 0.000 1.191 128 A CA 1.568 53.712 52.037 0.178 0.000 0.613 128 A CB -1.289 17.847 19.000 0.227 0.000 0.829 128 A HN 0.468 nan 8.150 nan 0.000 0.442 129 L N 0.331 121.589 121.223 0.057 0.000 2.042 129 L HA -0.184 4.156 4.340 0.000 0.000 0.210 129 L C 2.434 179.291 176.870 -0.023 0.000 1.076 129 L CA 2.712 57.575 54.840 0.038 0.000 0.749 129 L CB -0.458 41.637 42.059 0.061 0.000 0.893 129 L HN 0.553 nan 8.230 nan 0.000 0.432 130 K N -1.262 119.092 120.400 -0.076 0.000 2.097 130 K HA -0.149 4.171 4.320 0.000 0.000 0.205 130 K C 1.629 178.120 176.600 -0.182 0.000 1.050 130 K CA 1.867 58.077 56.287 -0.129 0.000 0.938 130 K CB -0.288 32.112 32.500 -0.167 0.000 0.718 130 K HN 0.512 nan 8.250 nan 0.000 0.442 131 T N -3.340 111.052 114.554 -0.270 0.000 3.086 131 T HA 0.226 4.576 4.350 0.000 0.000 0.250 131 T C 0.977 175.598 174.700 -0.132 0.000 1.074 131 T CA 0.157 62.097 62.100 -0.265 0.000 0.988 131 T CB 0.234 68.829 68.868 -0.456 0.000 0.988 131 T HN 0.390 nan 8.240 nan 0.000 0.530 132 G N 1.734 110.489 108.800 -0.074 0.000 2.350 132 G HA2 -0.213 3.747 3.960 0.000 0.000 0.298 132 G HA3 -0.213 3.747 3.960 0.000 0.000 0.298 132 G C 0.203 175.112 174.900 0.014 0.000 1.037 132 G CA 0.011 45.107 45.100 -0.008 0.000 1.074 132 G HN 1.377 nan 8.290 nan 0.000 0.511 133 C N -1.688 117.634 119.300 0.035 0.000 2.667 133 C HA 0.988 5.448 4.460 0.000 0.000 0.323 133 C C -1.731 173.312 174.990 0.089 0.000 1.214 133 C CA -2.660 56.397 59.018 0.064 0.000 1.721 133 C CB 2.105 29.902 27.740 0.095 0.000 2.275 133 C HN 0.306 nan 8.230 nan 0.000 0.491 134 P HA 0.335 nan 4.420 nan 0.000 0.273 134 P C -0.818 176.547 177.300 0.109 0.000 1.250 134 P CA -0.225 62.916 63.100 0.069 0.000 0.793 134 P CB 0.386 32.093 31.700 0.012 0.000 1.011 135 V N 1.434 121.421 119.914 0.121 0.000 2.417 135 V HA 0.250 4.370 4.120 0.000 0.000 0.291 135 V C -0.092 176.056 176.094 0.090 0.000 1.024 135 V CA -0.574 61.815 62.300 0.149 0.000 0.861 135 V CB 1.954 33.907 31.823 0.217 0.000 0.985 135 V HN 0.179 nan 8.190 nan 0.000 0.436 136 V N 4.275 124.203 119.914 0.024 0.000 2.328 136 V HA 0.629 4.749 4.120 0.000 0.000 0.278 136 V C 0.680 176.567 176.094 -0.344 0.000 1.021 136 V CA -0.270 61.979 62.300 -0.084 0.000 0.838 136 V CB 1.554 33.332 31.823 -0.075 0.000 0.999 136 V HN 0.954 nan 8.190 nan 0.000 0.447 137 G N 5.491 113.998 108.800 -0.489 0.000 2.384 137 G HA2 0.627 4.587 3.960 0.000 0.000 0.316 137 G HA3 0.627 4.587 3.960 0.000 0.000 0.316 137 G C -0.560 173.893 174.900 -0.745 0.000 1.160 137 G CA -0.482 43.746 45.100 -1.454 0.000 0.936 137 G HN 0.843 nan 8.290 nan 0.000 0.455 138 I N 0.120 120.273 120.570 -0.695 0.000 2.307 138 I HA 0.463 4.633 4.170 0.000 0.000 0.289 138 I C -0.823 175.268 176.117 -0.043 0.000 1.021 138 I CA -1.181 59.979 61.300 -0.234 0.000 1.224 138 I CB 1.266 39.169 38.000 -0.162 0.000 1.376 138 I HN 0.139 nan 8.210 nan 0.000 0.470 139 N N 4.707 123.444 118.700 0.062 0.000 2.425 139 N HA 0.408 5.148 4.740 0.000 0.000 0.268 139 N C -0.875 174.723 175.510 0.146 0.000 0.991 139 N CA -0.402 52.756 53.050 0.179 0.000 0.931 139 N CB 1.114 39.724 38.487 0.206 0.000 1.130 139 N HN 0.646 nan 8.380 nan 0.000 0.493 140 D N 0.838 121.356 120.400 0.197 0.000 2.849 140 D HA 0.170 4.810 4.640 0.000 0.000 0.314 140 D C -1.467 175.024 176.300 0.317 0.000 1.210 140 D CA -0.235 53.887 54.000 0.203 0.000 0.756 140 D CB 0.158 41.060 40.800 0.171 0.000 1.222 140 D HN 0.296 nan 8.370 nan 0.000 0.521 141 S N -0.402 115.462 115.700 0.273 0.000 2.614 141 S HA 0.547 5.017 4.470 0.000 0.000 0.275 141 S C 1.134 175.840 174.600 0.177 0.000 1.161 141 S CA -0.223 58.132 58.200 0.258 0.000 0.969 141 S CB 1.207 64.536 63.200 0.215 0.000 1.059 141 S HN 0.189 nan 8.310 nan 0.000 0.482 142 G N 2.251 111.169 108.800 0.195 0.000 2.625 142 G HA2 0.458 4.418 3.960 0.000 0.000 0.214 142 G HA3 0.458 4.418 3.960 0.000 0.000 0.214 142 G C 0.922 175.852 174.900 0.049 0.000 1.132 142 G CA 0.488 45.666 45.100 0.131 0.000 0.782 142 G HN 1.582 nan 8.290 nan 0.000 0.538 143 G N -1.394 107.434 108.800 0.047 0.000 2.270 143 G HA2 0.474 4.434 3.960 0.000 0.000 0.268 143 G HA3 0.474 4.434 3.960 0.000 0.000 0.268 143 G C -0.220 174.726 174.900 0.076 0.000 1.312 143 G CA -0.252 44.871 45.100 0.039 0.000 1.050 143 G HN 1.109 nan 8.290 nan 0.000 0.474 144 A N -0.089 122.801 122.820 0.117 0.000 2.511 144 A HA 0.582 4.902 4.320 0.000 0.000 0.242 144 A C 0.928 178.526 177.584 0.024 0.000 1.069 144 A CA 0.722 52.844 52.037 0.143 0.000 0.763 144 A CB 0.081 19.197 19.000 0.194 0.000 1.001 144 A HN 0.944 nan 8.150 nan 0.000 0.498 145 R N 3.213 123.676 120.500 -0.062 0.000 2.459 145 R HA 0.100 4.440 4.340 0.000 0.000 0.301 145 R C 0.717 177.010 176.300 -0.013 0.000 1.286 145 R CA -0.413 55.645 56.100 -0.070 0.000 1.046 145 R CB -0.292 29.903 30.300 -0.176 0.000 1.071 145 R HN 0.758 nan 8.270 nan 0.000 0.512 146 I N 3.138 123.731 120.570 0.039 0.000 2.127 146 I HA -0.358 3.812 4.170 0.000 0.000 0.241 146 I C 2.316 178.494 176.117 0.102 0.000 1.075 146 I CA 1.336 62.680 61.300 0.074 0.000 1.334 146 I CB -1.075 36.980 38.000 0.092 0.000 1.040 146 I HN 0.673 nan 8.210 nan 0.000 0.405 147 Q N 1.389 121.281 119.800 0.154 0.000 2.156 147 Q HA -0.276 4.064 4.340 0.000 0.000 0.211 147 Q C 1.684 177.686 176.000 0.003 0.000 0.995 147 Q CA 1.877 57.840 55.803 0.265 0.000 0.877 147 Q CB -1.109 27.817 28.738 0.314 0.000 0.920 147 Q HN 0.601 nan 8.270 nan 0.000 0.416 148 E N 1.164 121.342 120.200 -0.036 0.000 2.333 148 E HA 0.022 4.372 4.350 0.000 0.000 0.198 148 E C 0.900 177.444 176.600 -0.094 0.000 1.007 148 E CA 0.446 56.795 56.400 -0.084 0.000 0.845 148 E CB -0.117 29.568 29.700 -0.025 0.000 0.766 148 E HN 0.563 nan 8.360 nan 0.000 0.507 149 G N -0.081 108.682 108.800 -0.062 0.000 2.545 149 G HA2 -0.312 3.648 3.960 0.000 0.000 0.216 149 G HA3 -0.312 3.648 3.960 0.000 0.000 0.216 149 G C 0.742 175.633 174.900 -0.016 0.000 1.314 149 G CA -0.106 44.965 45.100 -0.049 0.000 0.906 149 G HN 0.322 nan 8.290 nan 0.000 0.563 150 V N -1.433 118.474 119.914 -0.012 0.000 3.305 150 V HA 0.319 4.439 4.120 0.000 0.000 0.269 150 V C 3.016 179.108 176.094 -0.003 0.000 1.157 150 V CA 2.235 64.538 62.300 0.007 0.000 1.157 150 V CB -1.261 30.567 31.823 0.009 0.000 0.772 150 V HN 2.249 nan 8.190 nan 0.000 0.498 151 A N 0.983 123.790 122.820 -0.022 0.000 1.986 151 A HA -0.239 4.081 4.320 0.000 0.000 0.220 151 A C 2.580 180.125 177.584 -0.065 0.000 1.171 151 A CA 2.370 54.386 52.037 -0.034 0.000 0.640 151 A CB -0.842 18.145 19.000 -0.022 0.000 0.811 151 A HN 0.660 nan 8.150 nan 0.000 0.451 152 S N -0.282 115.383 115.700 -0.059 0.000 2.345 152 S HA -0.101 4.369 4.470 0.000 0.000 0.220 152 S C 1.961 176.560 174.600 -0.001 0.000 1.031 152 S CA 1.364 59.501 58.200 -0.105 0.000 0.996 152 S CB -0.557 62.626 63.200 -0.028 0.000 0.882 152 S HN 0.506 nan 8.310 nan 0.000 0.445 153 L N 1.042 122.342 121.223 0.129 0.000 2.081 153 L HA -0.061 4.279 4.340 0.000 0.000 0.212 153 L C 2.848 179.784 176.870 0.109 0.000 1.080 153 L CA 1.322 56.284 54.840 0.204 0.000 0.754 153 L CB -1.302 40.831 42.059 0.123 0.000 0.893 153 L HN 0.520 nan 8.230 nan 0.000 0.433 154 G N -0.253 108.557 108.800 0.016 0.000 2.433 154 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 154 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 154 G C 1.804 176.648 174.900 -0.094 0.000 1.186 154 G CA 0.796 45.882 45.100 -0.023 0.000 0.779 154 G HN 0.454 nan 8.290 nan 0.000 0.543 155 A N -0.049 122.666 122.820 -0.176 0.000 1.948 155 A HA -0.071 4.249 4.320 0.000 0.000 0.220 155 A C 2.237 179.591 177.584 -0.383 0.000 1.177 155 A CA 1.774 53.641 52.037 -0.285 0.000 0.636 155 A CB -0.646 18.127 19.000 -0.378 0.000 0.815 155 A HN 0.424 nan 8.150 nan 0.000 0.449 156 Y N -0.119 119.978 120.300 -0.339 0.000 2.163 156 Y HA -0.041 4.509 4.550 0.000 0.000 0.288 156 Y C 2.817 178.108 175.900 -1.015 0.000 1.136 156 Y CA 0.956 58.645 58.100 -0.685 0.000 1.147 156 Y CB -1.049 37.102 38.460 -0.515 0.000 0.987 156 Y HN 0.309 nan 8.280 nan 0.000 0.509 157 G N -0.296 108.343 108.800 -0.269 0.000 2.418 157 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 157 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 157 G C 1.582 176.437 174.900 -0.075 0.000 1.158 157 G CA 0.919 45.994 45.100 -0.042 0.000 0.771 157 G HN 0.274 nan 8.290 nan 0.000 0.545 158 E N 0.277 120.408 120.200 -0.115 0.000 2.160 158 E HA -0.096 4.254 4.350 0.000 0.000 0.195 158 E C 2.514 179.059 176.600 -0.092 0.000 0.991 158 E CA 0.640 56.992 56.400 -0.080 0.000 0.810 158 E CB -0.108 29.540 29.700 -0.086 0.000 0.742 158 E HN 0.520 nan 8.360 nan 0.000 0.466 159 I N 0.212 120.672 120.570 -0.184 0.000 2.233 159 I HA -0.227 3.943 4.170 0.000 0.000 0.243 159 I C 2.018 178.135 176.117 -0.000 0.000 1.093 159 I CA 0.633 61.846 61.300 -0.145 0.000 1.380 159 I CB -0.237 37.617 38.000 -0.244 0.000 1.067 159 I HN -0.049 nan 8.210 nan 0.000 0.413 160 F N 0.898 120.864 119.950 0.027 0.000 2.147 160 F HA -0.256 4.271 4.527 0.000 0.000 0.301 160 F C 2.625 178.383 175.800 -0.069 0.000 1.084 160 F CA 1.403 59.408 58.000 0.008 0.000 1.268 160 F CB -1.097 37.916 39.000 0.023 0.000 1.009 160 F HN 0.029 nan 8.300 nan 0.000 0.486 161 R N 0.234 120.778 120.500 0.074 0.000 2.090 161 R HA -0.070 4.270 4.340 0.000 0.000 0.228 161 R C 2.350 178.500 176.300 -0.250 0.000 1.110 161 R CA 1.086 57.109 56.100 -0.128 0.000 0.973 161 R CB -0.029 30.219 30.300 -0.087 0.000 0.869 161 R HN 0.179 nan 8.270 nan 0.000 0.440 162 R N -0.137 120.325 120.500 -0.063 0.000 2.093 162 R HA 0.040 4.380 4.340 0.000 0.000 0.224 162 R C 1.978 178.303 176.300 0.043 0.000 1.101 162 R CA 0.915 57.020 56.100 0.008 0.000 0.979 162 R CB -0.204 30.124 30.300 0.047 0.000 0.877 162 R HN 0.244 nan 8.270 nan 0.000 0.441 163 N N 0.289 119.027 118.700 0.063 0.000 2.060 163 N HA -0.160 4.580 4.740 0.000 0.000 0.195 163 N C 1.607 177.152 175.510 0.059 0.000 1.028 163 N CA 2.030 55.139 53.050 0.099 0.000 0.861 163 N CB -0.499 38.082 38.487 0.158 0.000 1.029 163 N HN 0.180 nan 8.380 nan 0.000 0.428 164 T N -0.214 114.328 114.554 -0.020 0.000 2.821 164 T HA -0.054 4.296 4.350 0.000 0.000 0.267 164 T C 1.491 176.219 174.700 0.047 0.000 1.046 164 T CA 1.048 63.119 62.100 -0.047 0.000 1.139 164 T CB -0.293 68.483 68.868 -0.155 0.000 0.871 164 T HN 0.515 nan 8.240 nan 0.000 0.454 165 H N 0.157 119.252 119.070 0.042 0.000 2.512 165 H HA 0.344 4.900 4.556 0.000 0.000 0.279 165 H C 2.307 177.659 175.328 0.039 0.000 0.999 165 H CA 0.364 56.431 56.048 0.032 0.000 1.283 165 H CB 0.146 29.928 29.762 0.032 0.000 1.421 165 H HN 0.342 nan 8.280 nan 0.000 0.554 166 A N 0.618 123.540 122.820 0.170 0.000 2.178 166 A HA -0.000 4.320 4.320 0.000 0.000 0.211 166 A C 1.256 178.918 177.584 0.130 0.000 1.157 166 A CA -0.013 52.109 52.037 0.141 0.000 0.780 166 A CB 0.049 19.137 19.000 0.147 0.000 0.828 166 A HN 0.202 nan 8.150 nan 0.000 0.476 167 S N 0.205 115.968 115.700 0.105 0.000 2.509 167 S HA 0.379 4.849 4.470 0.000 0.000 0.287 167 S C 1.312 175.925 174.600 0.022 0.000 1.248 167 S CA 0.814 59.064 58.200 0.082 0.000 1.089 167 S CB -0.407 62.821 63.200 0.046 0.000 0.900 167 S HN 1.816 nan 8.310 nan 0.000 0.496 168 G N 3.013 111.815 108.800 0.004 0.000 2.148 168 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 168 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 168 G C 0.490 175.164 174.900 -0.377 0.000 0.981 168 G CA 0.279 45.170 45.100 -0.348 0.000 0.670 168 G HN 0.804 nan 8.290 nan 0.000 0.528 169 V N 0.253 120.144 119.914 -0.038 0.000 2.840 169 V HA 0.415 4.535 4.120 0.000 0.000 0.234 169 V C 1.240 177.493 176.094 0.266 0.000 1.159 169 V CA 1.629 63.957 62.300 0.047 0.000 1.194 169 V CB 0.185 32.044 31.823 0.060 0.000 0.971 169 V HN 0.704 nan 8.190 nan 0.000 0.494 170 I N -1.227 119.538 120.570 0.325 0.000 2.465 170 I HA 0.600 4.770 4.170 0.000 0.000 0.291 170 I C -3.002 173.309 176.117 0.323 0.000 1.014 170 I CA -2.683 58.809 61.300 0.321 0.000 1.093 170 I CB 1.896 40.002 38.000 0.176 0.000 1.267 170 I HN -0.006 nan 8.210 nan 0.000 0.431 171 P HA 0.057 nan 4.420 nan 0.000 0.264 171 P C -1.261 176.077 177.300 0.063 0.000 1.183 171 P CA 0.304 63.315 63.100 -0.148 0.000 0.763 171 P CB 0.381 31.875 31.700 -0.344 0.000 0.807 172 Q N 2.741 122.613 119.800 0.120 0.000 2.341 172 Q HA 0.482 4.822 4.340 0.000 0.000 0.268 172 Q C -0.742 175.349 176.000 0.152 0.000 1.013 172 Q CA -0.633 55.257 55.803 0.145 0.000 0.798 172 Q CB 1.599 30.436 28.738 0.167 0.000 1.253 172 Q HN 0.323 nan 8.270 nan 0.000 0.457 173 I N 1.963 122.615 120.570 0.137 0.000 2.355 173 I HA 0.275 4.445 4.170 0.000 0.000 0.288 173 I C -0.141 176.038 176.117 0.104 0.000 0.999 173 I CA -0.391 60.999 61.300 0.149 0.000 1.163 173 I CB 1.567 39.635 38.000 0.113 0.000 1.316 173 I HN 0.448 nan 8.210 nan 0.000 0.454 174 S N 6.621 122.402 115.700 0.135 0.000 2.422 174 S HA 0.428 4.898 4.470 0.000 0.000 0.308 174 S C -0.333 174.319 174.600 0.086 0.000 1.097 174 S CA -0.431 57.828 58.200 0.100 0.000 1.099 174 S CB 0.962 64.253 63.200 0.152 0.000 0.976 174 S HN 0.389 nan 8.310 nan 0.000 0.471 175 L N 6.441 127.674 121.223 0.017 0.000 2.261 175 L HA 0.484 4.824 4.340 0.000 0.000 0.289 175 L C -0.855 176.031 176.870 0.028 0.000 1.059 175 L CA -0.110 54.746 54.840 0.027 0.000 0.816 175 L CB 0.639 42.692 42.059 -0.010 0.000 1.191 175 L HN 0.383 nan 8.230 nan 0.000 0.431 176 V N 6.477 126.420 119.914 0.049 0.000 2.318 176 V HA 0.345 4.465 4.120 0.000 0.000 0.271 176 V C -0.026 176.079 176.094 0.019 0.000 1.030 176 V CA -0.388 61.938 62.300 0.044 0.000 0.844 176 V CB 1.373 33.227 31.823 0.052 0.000 1.015 176 V HN 0.582 nan 8.190 nan 0.000 0.460 177 V N 2.371 122.293 119.914 0.013 0.000 2.405 177 V HA 1.000 5.120 4.120 0.000 0.000 0.253 177 V C 0.201 176.284 176.094 -0.019 0.000 0.963 177 V CA 0.216 62.509 62.300 -0.012 0.000 1.003 177 V CB 0.156 31.974 31.823 -0.007 0.000 1.251 177 V HN 1.130 nan 8.190 nan 0.000 0.520 178 G N 2.433 111.217 108.800 -0.028 0.000 2.362 178 G HA2 0.297 4.257 3.960 0.000 0.000 0.288 178 G HA3 0.297 4.257 3.960 0.000 0.000 0.288 178 G C -3.575 171.354 174.900 0.048 0.000 1.305 178 G CA -0.302 44.790 45.100 -0.013 0.000 0.910 178 G HN 0.384 nan 8.290 nan 0.000 0.518 179 P HA 0.414 nan 4.420 nan 0.000 0.271 179 P C -0.392 176.915 177.300 0.011 0.000 1.216 179 P CA -0.007 63.145 63.100 0.088 0.000 0.771 179 P CB 1.415 33.172 31.700 0.095 0.000 0.864 180 C N 4.167 123.409 119.300 -0.098 0.000 2.356 180 C HA 0.796 5.256 4.460 0.000 0.000 0.324 180 C C -0.358 174.402 174.990 -0.384 0.000 1.167 180 C CA -0.033 58.907 59.018 -0.129 0.000 1.420 180 C CB -0.718 26.994 27.740 -0.047 0.000 2.036 180 C HN 0.684 nan 8.230 nan 0.000 0.435 181 A N 4.877 127.467 122.820 -0.384 0.000 2.435 181 A HA 0.976 5.296 4.320 0.000 0.000 0.304 181 A C 0.362 177.766 177.584 -0.300 0.000 1.064 181 A CA 0.564 52.251 52.037 -0.584 0.000 0.727 181 A CB 1.031 19.623 19.000 -0.680 0.000 1.284 181 A HN 2.659 nan 8.150 nan 0.000 0.415 182 G N 0.690 109.337 108.800 -0.254 0.000 2.512 182 G HA2 0.181 4.141 3.960 0.000 0.000 0.240 182 G HA3 0.181 4.141 3.960 0.000 0.000 0.240 182 G C 1.156 175.869 174.900 -0.312 0.000 1.246 182 G CA 0.545 45.525 45.100 -0.199 0.000 0.919 182 G HN 2.062 nan 8.290 nan 0.000 0.577 183 G N 0.060 108.656 108.800 -0.341 0.000 2.448 183 G HA2 0.259 4.219 3.960 0.000 0.000 0.219 183 G HA3 0.259 4.219 3.960 0.000 0.000 0.219 183 G C 2.091 176.815 174.900 -0.293 0.000 1.127 183 G CA 2.696 47.600 45.100 -0.326 0.000 0.766 183 G HN 1.991 nan 8.290 nan 0.000 0.552 184 A N 0.107 122.646 122.820 -0.468 0.000 2.076 184 A HA 0.038 4.358 4.320 0.000 0.000 0.220 184 A C 2.376 179.973 177.584 0.021 0.000 1.160 184 A CA 1.434 53.383 52.037 -0.146 0.000 0.653 184 A CB -0.486 18.514 19.000 0.001 0.000 0.801 184 A HN 0.330 nan 8.150 nan 0.000 0.455 185 V N -1.260 118.532 119.914 -0.203 0.000 3.241 185 V HA -0.163 3.957 4.120 0.000 0.000 0.269 185 V C 1.743 177.746 176.094 -0.152 0.000 1.151 185 V CA 1.303 63.465 62.300 -0.229 0.000 1.158 185 V CB -0.939 30.653 31.823 -0.385 0.000 0.764 185 V HN 0.692 nan 8.190 nan 0.000 0.508 186 Y N -0.952 119.338 120.300 -0.017 0.000 2.503 186 Y HA 0.073 4.623 4.550 0.000 0.000 0.278 186 Y C 2.624 178.520 175.900 -0.007 0.000 1.111 186 Y CA 0.719 58.717 58.100 -0.171 0.000 1.270 186 Y CB -0.616 37.466 38.460 -0.631 0.000 1.063 186 Y HN 0.317 nan 8.280 nan 0.000 0.548 187 S N 0.628 116.598 115.700 0.450 0.000 2.344 187 S HA -0.103 4.367 4.470 0.000 0.000 0.217 187 S C -0.447 174.307 174.600 0.256 0.000 1.033 187 S CA 1.389 59.837 58.200 0.414 0.000 1.017 187 S CB -1.158 62.300 63.200 0.430 0.000 0.941 187 S HN 0.144 nan 8.310 nan 0.000 0.430 188 P HA -0.087 nan 4.420 nan 0.000 0.217 188 P C 1.556 178.934 177.300 0.129 0.000 1.151 188 P CA 1.789 64.990 63.100 0.167 0.000 0.849 188 P CB -0.374 31.401 31.700 0.125 0.000 0.787 189 A N -0.146 122.742 122.820 0.113 0.000 1.927 189 A HA -0.224 4.096 4.320 0.000 0.000 0.220 189 A C 1.970 179.594 177.584 0.066 0.000 1.185 189 A CA 2.430 54.516 52.037 0.082 0.000 0.639 189 A CB -1.619 17.459 19.000 0.131 0.000 0.820 189 A HN 0.384 nan 8.150 nan 0.000 0.451 190 I N -1.942 118.673 120.570 0.074 0.000 3.860 190 I HA 0.135 4.305 4.170 0.000 0.000 0.319 190 I C 0.965 177.124 176.117 0.069 0.000 1.279 190 I CA 0.587 61.914 61.300 0.046 0.000 1.220 190 I CB -0.933 37.077 38.000 0.016 0.000 1.027 190 I HN 0.170 nan 8.210 nan 0.000 0.428 191 T N -1.162 113.453 114.554 0.102 0.000 2.795 191 T HA 0.067 4.417 4.350 0.000 0.000 0.314 191 T C 0.726 175.436 174.700 0.016 0.000 1.069 191 T CA 0.108 62.267 62.100 0.099 0.000 1.071 191 T CB 0.590 69.543 68.868 0.142 0.000 0.988 191 T HN 0.247 nan 8.240 nan 0.000 0.543 192 D N 0.111 120.482 120.400 -0.050 0.000 2.149 192 D HA 0.069 4.709 4.640 0.000 0.000 0.201 192 D C -0.011 175.707 176.300 -0.970 0.000 0.972 192 D CA 1.303 55.075 54.000 -0.381 0.000 0.835 192 D CB -0.024 40.623 40.800 -0.255 0.000 0.966 192 D HN 0.523 nan 8.370 nan 0.000 0.476 193 F N -0.387 119.498 119.950 -0.107 0.000 2.591 193 F HA 0.321 4.848 4.527 0.000 0.000 0.309 193 F C -0.168 175.671 175.800 0.066 0.000 1.098 193 F CA -0.799 57.024 58.000 -0.296 0.000 0.937 193 F CB 2.290 41.219 39.000 -0.119 0.000 1.250 193 F HN -0.487 nan 8.300 nan 0.000 0.447 194 T N 2.427 117.271 114.554 0.483 0.000 2.841 194 T HA 0.551 4.901 4.350 0.000 0.000 0.285 194 T C -1.422 173.465 174.700 0.312 0.000 0.991 194 T CA -0.662 61.651 62.100 0.355 0.000 0.966 194 T CB 1.785 70.830 68.868 0.295 0.000 0.962 194 T HN 0.506 nan 8.240 nan 0.000 0.438 195 V N 5.918 125.956 119.914 0.207 0.000 2.444 195 V HA 0.721 4.841 4.120 0.000 0.000 0.294 195 V C -0.954 175.190 176.094 0.083 0.000 1.022 195 V CA -0.692 61.694 62.300 0.143 0.000 0.850 195 V CB 1.045 32.969 31.823 0.169 0.000 0.992 195 V HN 0.899 nan 8.190 nan 0.000 0.426 196 M N 5.631 125.255 119.600 0.040 0.000 2.777 196 M HA 0.699 5.179 4.480 0.000 0.000 0.307 196 M C -1.081 175.207 176.300 -0.020 0.000 1.228 196 M CA -1.049 54.257 55.300 0.010 0.000 0.871 196 M CB 2.303 34.908 32.600 0.009 0.000 1.721 196 M HN 0.362 nan 8.290 nan 0.000 0.487 197 V N 0.202 120.093 119.914 -0.039 0.000 2.628 197 V HA 0.135 4.255 4.120 0.000 0.000 0.306 197 V C 0.614 176.662 176.094 -0.077 0.000 1.045 197 V CA -0.501 61.769 62.300 -0.049 0.000 0.905 197 V CB 1.630 33.432 31.823 -0.034 0.000 0.997 197 V HN 0.894 nan 8.190 nan 0.000 0.436 198 D N 2.206 122.566 120.400 -0.066 0.000 2.204 198 D HA -0.238 4.402 4.640 0.000 0.000 0.189 198 D C 1.595 177.855 176.300 -0.066 0.000 1.006 198 D CA 2.258 56.220 54.000 -0.063 0.000 0.855 198 D CB 0.371 41.144 40.800 -0.046 0.000 0.946 198 D HN 0.700 nan 8.370 nan 0.000 0.448 199 Q N -1.800 117.962 119.800 -0.062 0.000 2.245 199 Q HA 0.176 4.516 4.340 0.000 0.000 0.236 199 Q C 1.269 177.205 176.000 -0.106 0.000 0.842 199 Q CA 0.158 55.933 55.803 -0.047 0.000 0.945 199 Q CB 0.962 29.701 28.738 0.001 0.000 1.122 199 Q HN 0.034 nan 8.270 nan 0.000 0.506 200 T N -0.329 114.144 114.554 -0.135 0.000 3.107 200 T HA 0.156 4.506 4.350 0.000 0.000 0.249 200 T C 0.067 174.633 174.700 -0.224 0.000 1.096 200 T CA 0.333 62.351 62.100 -0.136 0.000 1.012 200 T CB 0.149 68.971 68.868 -0.076 0.000 0.977 200 T HN 0.325 nan 8.240 nan 0.000 0.527 201 S N 0.718 116.199 115.700 -0.364 0.000 2.568 201 S HA 0.715 5.185 4.470 0.000 0.000 0.293 201 S C -1.377 172.858 174.600 -0.607 0.000 1.089 201 S CA -0.923 57.079 58.200 -0.330 0.000 0.945 201 S CB 1.781 64.908 63.200 -0.123 0.000 1.077 201 S HN 0.279 nan 8.310 nan 0.000 0.485 202 H N 0.735 119.872 119.070 0.112 0.000 2.974 202 H HA 0.488 5.044 4.556 0.000 0.000 0.366 202 H C -1.260 174.172 175.328 0.173 0.000 1.155 202 H CA -0.740 55.440 56.048 0.221 0.000 1.186 202 H CB 1.804 31.768 29.762 0.337 0.000 1.799 202 H HN 0.645 nan 8.280 nan 0.000 0.541 203 M N 3.410 123.272 119.600 0.435 0.000 2.267 203 M HA 0.447 4.927 4.480 0.000 0.000 0.289 203 M C -1.506 175.038 176.300 0.407 0.000 1.043 203 M CA -0.758 54.647 55.300 0.175 0.000 0.928 203 M CB 2.089 34.685 32.600 -0.006 0.000 1.613 203 M HN 0.452 nan 8.290 nan 0.000 0.450 204 F N 0.719 120.761 119.950 0.152 0.000 2.623 204 F HA 0.485 5.012 4.527 0.000 0.000 0.323 204 F C 0.200 176.009 175.800 0.015 0.000 1.158 204 F CA -1.186 56.886 58.000 0.120 0.000 1.030 204 F CB 0.414 39.509 39.000 0.158 0.000 1.280 204 F HN 0.615 nan 8.300 nan 0.000 0.474 205 I N -0.412 120.209 120.570 0.085 0.000 2.928 205 I HA 0.144 4.314 4.170 0.000 0.000 0.266 205 I C 0.346 176.524 176.117 0.101 0.000 1.234 205 I CA 0.771 62.054 61.300 -0.029 0.000 1.483 205 I CB -0.436 37.505 38.000 -0.098 0.000 1.097 205 I HN 0.629 nan 8.210 nan 0.000 0.455 206 T N -0.688 114.003 114.554 0.229 0.000 2.921 206 T HA 0.710 5.060 4.350 0.000 0.000 0.297 206 T C 0.053 174.894 174.700 0.234 0.000 1.013 206 T CA -0.436 61.784 62.100 0.200 0.000 0.990 206 T CB 1.620 70.543 68.868 0.091 0.000 1.023 206 T HN 0.224 nan 8.240 nan 0.000 0.447 207 G N 2.400 111.319 108.800 0.198 0.000 2.507 207 G HA2 0.523 4.483 3.960 0.000 0.000 0.271 207 G HA3 0.523 4.483 3.960 0.000 0.000 0.271 207 G C -1.268 173.555 174.900 -0.128 0.000 1.189 207 G CA -1.774 43.345 45.100 0.032 0.000 0.859 207 G HN 0.543 nan 8.290 nan 0.000 0.542 208 P HA -0.075 nan 4.420 nan 0.000 0.219 208 P C 1.022 178.190 177.300 -0.220 0.000 1.150 208 P CA 1.168 64.048 63.100 -0.366 0.000 0.814 208 P CB 0.177 31.463 31.700 -0.690 0.000 0.787 209 D N -0.256 120.049 120.400 -0.159 0.000 2.392 209 D HA -0.062 4.578 4.640 0.000 0.000 0.228 209 D C 1.515 177.784 176.300 -0.051 0.000 1.003 209 D CA 0.420 54.369 54.000 -0.086 0.000 0.917 209 D CB -0.671 40.107 40.800 -0.037 0.000 0.890 209 D HN 0.078 nan 8.370 nan 0.000 0.532 210 V N -0.159 119.726 119.914 -0.049 0.000 2.806 210 V HA 0.041 4.161 4.120 0.000 0.000 0.239 210 V C 2.355 178.429 176.094 -0.033 0.000 1.113 210 V CA 0.071 62.356 62.300 -0.024 0.000 1.137 210 V CB -0.020 31.806 31.823 0.005 0.000 0.865 210 V HN -0.000 nan 8.190 nan 0.000 0.482 211 I N 0.894 121.433 120.570 -0.052 0.000 2.236 211 I HA -0.298 3.872 4.170 0.000 0.000 0.249 211 I C 2.403 178.488 176.117 -0.053 0.000 1.102 211 I CA 1.865 63.133 61.300 -0.053 0.000 1.365 211 I CB -0.404 37.550 38.000 -0.076 0.000 1.051 211 I HN 0.235 nan 8.210 nan 0.000 0.420 212 K N 0.638 120.997 120.400 -0.068 0.000 2.026 212 K HA -0.107 4.213 4.320 0.000 0.000 0.208 212 K C 1.825 178.401 176.600 -0.039 0.000 1.048 212 K CA 1.921 58.173 56.287 -0.058 0.000 0.929 212 K CB -0.678 31.780 32.500 -0.070 0.000 0.713 212 K HN 0.250 nan 8.250 nan 0.000 0.439 213 T N -0.162 114.372 114.554 -0.033 0.000 3.155 213 T HA 0.012 4.362 4.350 0.000 0.000 0.264 213 T C 1.179 175.869 174.700 -0.015 0.000 1.160 213 T CA 0.840 62.928 62.100 -0.021 0.000 1.075 213 T CB 0.043 68.902 68.868 -0.016 0.000 0.921 213 T HN -0.010 nan 8.240 nan 0.000 0.533 214 V N -0.233 119.671 119.914 -0.017 0.000 3.137 214 V HA 0.150 4.270 4.120 0.000 0.000 0.236 214 V C 2.183 178.270 176.094 -0.012 0.000 1.260 214 V CA 0.883 63.176 62.300 -0.011 0.000 1.244 214 V CB 0.814 32.633 31.823 -0.006 0.000 1.016 214 V HN 0.435 nan 8.190 nan 0.000 0.477 215 T N -0.788 113.756 114.554 -0.017 0.000 3.040 215 T HA 0.302 4.652 4.350 0.000 0.000 0.266 215 T C 1.135 175.823 174.700 -0.021 0.000 1.005 215 T CA 0.945 63.035 62.100 -0.016 0.000 0.906 215 T CB 0.113 68.972 68.868 -0.015 0.000 1.082 215 T HN 1.041 nan 8.240 nan 0.000 0.531 216 G N 1.900 110.684 108.800 -0.026 0.000 2.298 216 G HA2 -0.173 3.787 3.960 0.000 0.000 0.287 216 G HA3 -0.173 3.787 3.960 0.000 0.000 0.287 216 G C -0.434 174.445 174.900 -0.036 0.000 1.075 216 G CA 0.104 45.187 45.100 -0.029 0.000 0.960 216 G HN 0.611 nan 8.290 nan 0.000 0.502 217 E N 0.017 120.190 120.200 -0.046 0.000 2.165 217 E HA 0.335 4.685 4.350 0.000 0.000 0.266 217 E C -0.842 175.712 176.600 -0.076 0.000 0.889 217 E CA -0.750 55.617 56.400 -0.055 0.000 0.756 217 E CB 1.126 30.794 29.700 -0.053 0.000 1.131 217 E HN 0.362 nan 8.360 nan 0.000 0.411 218 D N 1.750 122.105 120.400 -0.076 0.000 2.312 218 D HA 0.330 4.970 4.640 0.000 0.000 0.252 218 D C -0.943 175.289 176.300 -0.113 0.000 1.150 218 D CA 0.199 54.140 54.000 -0.098 0.000 0.870 218 D CB 1.251 42.003 40.800 -0.080 0.000 1.153 218 D HN -0.033 nan 8.370 nan 0.000 0.457 219 V N 1.285 121.101 119.914 -0.162 0.000 3.147 219 V HA 0.642 4.762 4.120 0.000 0.000 0.299 219 V C 0.311 176.243 176.094 -0.269 0.000 1.302 219 V CA -0.990 61.203 62.300 -0.178 0.000 1.015 219 V CB 2.344 34.070 31.823 -0.162 0.000 1.086 219 V HN 0.600 nan 8.190 nan 0.000 0.437 220 G N 0.756 109.419 108.800 -0.229 0.000 2.425 220 G HA2 0.499 4.459 3.960 0.000 0.000 0.302 220 G HA3 0.499 4.459 3.960 0.000 0.000 0.302 220 G C 0.299 175.016 174.900 -0.305 0.000 1.159 220 G CA -0.208 44.725 45.100 -0.278 0.000 0.865 220 G HN 0.516 nan 8.290 nan 0.000 0.515 221 F N 0.374 120.163 119.950 -0.267 0.000 2.087 221 F HA -0.164 4.363 4.527 0.000 0.000 0.299 221 F C 2.576 178.249 175.800 -0.211 0.000 1.100 221 F CA 1.921 59.686 58.000 -0.392 0.000 1.226 221 F CB -0.315 38.325 39.000 -0.599 0.000 0.983 221 F HN 0.547 nan 8.300 nan 0.000 0.479 222 E N 0.421 120.672 120.200 0.086 0.000 2.097 222 E HA -0.257 4.093 4.350 0.000 0.000 0.196 222 E C 2.132 178.781 176.600 0.081 0.000 1.000 222 E CA 1.798 58.307 56.400 0.182 0.000 0.804 222 E CB -0.330 29.461 29.700 0.151 0.000 0.740 222 E HN 0.533 nan 8.360 nan 0.000 0.454 223 E N -0.824 119.378 120.200 0.003 0.000 2.152 223 E HA -0.144 4.206 4.350 0.000 0.000 0.192 223 E C 1.994 178.559 176.600 -0.058 0.000 0.983 223 E CA 0.687 57.068 56.400 -0.032 0.000 0.818 223 E CB -0.071 29.599 29.700 -0.050 0.000 0.758 223 E HN 0.276 nan 8.360 nan 0.000 0.467 224 L N -0.137 121.043 121.223 -0.071 0.000 1.993 224 L HA 0.067 4.407 4.340 0.000 0.000 0.206 224 L C 1.693 178.514 176.870 -0.081 0.000 1.074 224 L CA 2.364 57.158 54.840 -0.077 0.000 0.746 224 L CB -0.353 41.629 42.059 -0.128 0.000 0.896 224 L HN 0.128 nan 8.230 nan 0.000 0.435 225 G N -0.915 107.900 108.800 0.026 0.000 4.543 225 G HA2 0.433 4.393 3.960 0.000 0.000 0.286 225 G HA3 0.433 4.393 3.960 0.000 0.000 0.286 225 G C 0.294 175.292 174.900 0.163 0.000 1.112 225 G CA 0.125 45.224 45.100 -0.002 0.000 0.870 225 G HN 0.612 nan 8.290 nan 0.000 0.540 226 G N -0.505 108.360 108.800 0.108 0.000 2.527 226 G HA2 0.459 4.419 3.960 0.000 0.000 0.248 226 G HA3 0.459 4.419 3.960 0.000 0.000 0.248 226 G C 1.281 176.197 174.900 0.027 0.000 1.231 226 G CA 0.328 45.523 45.100 0.158 0.000 0.838 226 G HN 0.492 nan 8.290 nan 0.000 0.570 227 A N 1.438 124.256 122.820 -0.004 0.000 1.948 227 A HA -0.163 4.157 4.320 0.000 0.000 0.220 227 A C 2.334 179.911 177.584 -0.012 0.000 1.177 227 A CA 2.036 54.073 52.037 -0.000 0.000 0.636 227 A CB -0.411 18.558 19.000 -0.052 0.000 0.815 227 A HN 0.730 nan 8.150 nan 0.000 0.449 228 R N -0.490 119.995 120.500 -0.025 0.000 2.073 228 R HA -0.147 4.193 4.340 0.000 0.000 0.234 228 R C 2.461 178.749 176.300 -0.020 0.000 1.134 228 R CA 2.392 58.475 56.100 -0.028 0.000 0.952 228 R CB -0.567 29.720 30.300 -0.021 0.000 0.850 228 R HN 0.663 nan 8.270 nan 0.000 0.433 229 T N -1.829 112.696 114.554 -0.049 0.000 2.857 229 T HA -0.099 4.251 4.350 0.000 0.000 0.266 229 T C 1.622 176.290 174.700 -0.052 0.000 1.048 229 T CA 0.985 63.042 62.100 -0.071 0.000 1.139 229 T CB -0.373 68.413 68.868 -0.136 0.000 0.874 229 T HN 0.321 nan 8.240 nan 0.000 0.455 230 H N 1.300 120.374 119.070 0.007 0.000 2.545 230 H HA 0.213 4.769 4.556 0.000 0.000 0.282 230 H C 1.880 177.157 175.328 -0.086 0.000 1.020 230 H CA 0.518 56.544 56.048 -0.037 0.000 1.243 230 H CB -0.170 29.581 29.762 -0.019 0.000 1.377 230 H HN 0.488 nan 8.280 nan 0.000 0.581 231 N N -0.242 118.486 118.700 0.046 0.000 2.356 231 N HA -0.032 4.708 4.740 0.000 0.000 0.178 231 N C 1.192 176.743 175.510 0.069 0.000 1.075 231 N CA 0.705 53.756 53.050 0.002 0.000 0.889 231 N CB 0.684 39.146 38.487 -0.041 0.000 0.999 231 N HN 0.322 nan 8.380 nan 0.000 0.464 232 S N -1.564 114.199 115.700 0.105 0.000 2.619 232 S HA 0.069 4.539 4.470 0.000 0.000 0.238 232 S C 1.626 176.396 174.600 0.282 0.000 1.068 232 S CA 0.069 58.373 58.200 0.174 0.000 0.926 232 S CB 0.337 63.587 63.200 0.083 0.000 0.864 232 S HN 0.164 nan 8.310 nan 0.000 0.493 233 T N 0.973 115.659 114.554 0.220 0.000 3.085 233 T HA 0.156 4.506 4.350 0.000 0.000 0.241 233 T C 1.919 176.781 174.700 0.270 0.000 0.988 233 T CA 0.730 62.969 62.100 0.231 0.000 1.117 233 T CB -0.494 68.437 68.868 0.105 0.000 0.978 233 T HN 0.453 nan 8.240 nan 0.000 0.454 234 S N 1.030 116.784 115.700 0.091 0.000 2.524 234 S HA 0.424 4.894 4.470 0.000 0.000 0.216 234 S C 2.056 176.406 174.600 -0.417 0.000 0.987 234 S CA 0.379 58.573 58.200 -0.011 0.000 0.909 234 S CB -0.504 62.788 63.200 0.153 0.000 0.781 234 S HN 1.065 nan 8.310 nan 0.000 0.521 235 G N 0.935 109.122 108.800 -1.022 0.000 2.166 235 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 235 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 235 G C 0.713 175.158 174.900 -0.757 0.000 0.986 235 G CA 0.493 44.528 45.100 -1.774 0.000 0.683 235 G HN 0.506 nan 8.290 nan 0.000 0.527 236 V N 0.342 119.995 119.914 -0.435 0.000 2.283 236 V HA 0.314 4.434 4.120 0.000 0.000 0.243 236 V C 2.162 178.066 176.094 -0.317 0.000 1.039 236 V CA 2.290 64.403 62.300 -0.311 0.000 1.016 236 V CB -0.512 31.124 31.823 -0.312 0.000 0.650 236 V HN 1.106 nan 8.190 nan 0.000 0.449 237 A N -1.313 121.365 122.820 -0.236 0.000 2.293 237 A HA 0.423 4.743 4.320 0.000 0.000 0.302 237 A C 0.751 178.203 177.584 -0.221 0.000 1.119 237 A CA -0.302 51.656 52.037 -0.132 0.000 0.823 237 A CB 0.291 19.287 19.000 -0.007 0.000 1.097 237 A HN 0.529 nan 8.150 nan 0.000 0.491 238 H N -0.551 118.571 119.070 0.086 0.000 2.604 238 H HA 0.105 4.661 4.556 0.000 0.000 0.273 238 H C -0.233 175.145 175.328 0.084 0.000 0.971 238 H CA 0.989 57.129 56.048 0.153 0.000 1.249 238 H CB 0.455 30.441 29.762 0.373 0.000 1.449 238 H HN 0.830 nan 8.280 nan 0.000 0.512 239 H N -0.186 118.854 119.070 -0.049 0.000 3.046 239 H HA 0.363 4.919 4.556 0.000 0.000 0.363 239 H C -1.292 173.900 175.328 -0.226 0.000 1.203 239 H CA -0.659 55.196 56.048 -0.322 0.000 1.169 239 H CB 2.029 31.179 29.762 -1.019 0.000 1.851 239 H HN -0.018 nan 8.280 nan 0.000 0.546 240 M N 4.432 123.588 119.600 -0.739 0.000 2.053 240 M HA 0.697 5.177 4.480 0.000 0.000 0.297 240 M C -1.360 174.658 176.300 -0.469 0.000 0.921 240 M CA -0.627 54.417 55.300 -0.426 0.000 0.918 240 M CB 0.807 33.253 32.600 -0.257 0.000 1.499 240 M HN 0.702 nan 8.290 nan 0.000 0.422 241 A N 2.988 125.713 122.820 -0.159 0.000 2.272 241 A HA 0.688 5.008 4.320 0.000 0.000 0.275 241 A C 0.991 178.559 177.584 -0.027 0.000 1.096 241 A CA -0.039 51.994 52.037 -0.005 0.000 0.822 241 A CB 0.423 19.501 19.000 0.129 0.000 1.088 241 A HN 1.045 nan 8.150 nan 0.000 0.495 242 G N -1.196 107.608 108.800 0.006 0.000 2.623 242 G HA2 0.269 4.229 3.960 0.000 0.000 0.214 242 G HA3 0.269 4.229 3.960 0.000 0.000 0.214 242 G C 0.173 175.076 174.900 0.003 0.000 1.138 242 G CA 1.015 46.113 45.100 -0.004 0.000 0.794 242 G HN 0.765 nan 8.290 nan 0.000 0.535 243 D N -1.649 118.762 120.400 0.019 0.000 2.609 243 D HA 0.130 4.770 4.640 0.000 0.000 0.239 243 D C 0.550 176.868 176.300 0.030 0.000 1.229 243 D CA -0.536 53.477 54.000 0.021 0.000 0.808 243 D CB 1.183 42.000 40.800 0.028 0.000 1.448 243 D HN 0.000 nan 8.370 nan 0.000 0.433 244 E N 0.577 120.791 120.200 0.023 0.000 2.150 244 E HA -0.124 4.226 4.350 0.000 0.000 0.193 244 E C 1.337 177.958 176.600 0.036 0.000 0.985 244 E CA 0.903 57.319 56.400 0.026 0.000 0.814 244 E CB 0.340 30.049 29.700 0.016 0.000 0.752 244 E HN 0.342 nan 8.360 nan 0.000 0.466 245 K N 0.691 121.112 120.400 0.034 0.000 2.147 245 K HA -0.140 4.180 4.320 0.000 0.000 0.205 245 K C 1.424 178.058 176.600 0.058 0.000 1.049 245 K CA 1.257 57.566 56.287 0.036 0.000 0.936 245 K CB 0.004 32.521 32.500 0.028 0.000 0.722 245 K HN 0.046 nan 8.250 nan 0.000 0.446 246 D N 0.613 121.057 120.400 0.073 0.000 2.183 246 D HA -0.014 4.626 4.640 0.000 0.000 0.205 246 D C 1.832 178.227 176.300 0.159 0.000 0.962 246 D CA 0.923 54.990 54.000 0.112 0.000 0.849 246 D CB -0.097 40.771 40.800 0.113 0.000 0.978 246 D HN 0.145 nan 8.370 nan 0.000 0.488 247 A N 0.573 123.473 122.820 0.135 0.000 1.851 247 A HA -0.165 4.155 4.320 0.000 0.000 0.216 247 A C 2.448 180.126 177.584 0.156 0.000 1.195 247 A CA 1.441 53.571 52.037 0.155 0.000 0.622 247 A CB -0.993 18.065 19.000 0.096 0.000 0.831 247 A HN 0.119 nan 8.150 nan 0.000 0.444 248 V N 0.191 120.161 119.914 0.093 0.000 2.324 248 V HA -0.302 3.818 4.120 0.000 0.000 0.250 248 V C 2.642 178.779 176.094 0.071 0.000 1.060 248 V CA 2.657 64.994 62.300 0.063 0.000 1.042 248 V CB -0.766 31.072 31.823 0.024 0.000 0.650 248 V HN 0.763 nan 8.190 nan 0.000 0.450 249 E N -0.808 119.442 120.200 0.084 0.000 2.150 249 E HA -0.233 4.117 4.350 0.000 0.000 0.193 249 E C 1.979 178.636 176.600 0.095 0.000 0.985 249 E CA 1.276 57.717 56.400 0.068 0.000 0.814 249 E CB -0.440 29.302 29.700 0.071 0.000 0.752 249 E HN 0.711 nan 8.360 nan 0.000 0.466 250 Y N -0.511 119.820 120.300 0.051 0.000 2.293 250 Y HA -0.154 4.396 4.550 0.000 0.000 0.291 250 Y C 1.959 177.912 175.900 0.088 0.000 1.137 250 Y CA 1.346 59.494 58.100 0.081 0.000 1.202 250 Y CB -0.016 38.401 38.460 -0.071 0.000 0.990 250 Y HN -0.052 nan 8.280 nan 0.000 0.537 251 V N 0.414 120.440 119.914 0.187 0.000 2.307 251 V HA -0.317 3.803 4.120 0.000 0.000 0.245 251 V C 2.187 178.256 176.094 -0.042 0.000 1.045 251 V CA 2.279 64.633 62.300 0.091 0.000 1.024 251 V CB -0.478 31.394 31.823 0.082 0.000 0.651 251 V HN 0.335 nan 8.190 nan 0.000 0.449 252 K N -0.687 119.680 120.400 -0.056 0.000 2.009 252 K HA -0.232 4.088 4.320 0.000 0.000 0.210 252 K C 2.352 178.825 176.600 -0.211 0.000 1.049 252 K CA 1.579 57.801 56.287 -0.107 0.000 0.929 252 K CB -0.312 32.139 32.500 -0.081 0.000 0.714 252 K HN 0.316 nan 8.250 nan 0.000 0.440 253 Q N 0.612 120.240 119.800 -0.288 0.000 2.112 253 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 253 Q C 2.174 177.803 176.000 -0.618 0.000 0.987 253 Q CA 1.243 56.727 55.803 -0.531 0.000 0.858 253 Q CB -0.345 27.957 28.738 -0.727 0.000 0.905 253 Q HN 0.193 nan 8.270 nan 0.000 0.420 254 L N 0.476 121.397 121.223 -0.504 0.000 1.943 254 L HA -0.201 4.139 4.340 0.000 0.000 0.215 254 L C 2.159 178.861 176.870 -0.280 0.000 1.074 254 L CA 1.530 56.163 54.840 -0.344 0.000 0.759 254 L CB -1.244 40.692 42.059 -0.206 0.000 0.888 254 L HN 0.207 nan 8.230 nan 0.000 0.433 255 L N -0.171 120.923 121.223 -0.216 0.000 2.103 255 L HA -0.275 4.065 4.340 0.000 0.000 0.215 255 L C 2.783 179.510 176.870 -0.239 0.000 1.080 255 L CA 2.184 56.908 54.840 -0.194 0.000 0.764 255 L CB -2.238 39.741 42.059 -0.133 0.000 0.890 255 L HN 0.640 nan 8.230 nan 0.000 0.435 256 S N -1.715 113.803 115.700 -0.305 0.000 2.507 256 S HA -0.169 4.301 4.470 0.000 0.000 0.235 256 S C 1.662 175.958 174.600 -0.506 0.000 0.988 256 S CA 0.596 58.566 58.200 -0.383 0.000 0.944 256 S CB -0.403 62.528 63.200 -0.448 0.000 0.762 256 S HN 0.521 nan 8.310 nan 0.000 0.526 257 Y N 0.575 120.625 120.300 -0.416 0.000 2.458 257 Y HA 0.535 5.085 4.550 0.000 0.000 0.256 257 Y C 0.477 176.111 175.900 -0.443 0.000 1.159 257 Y CA -0.457 57.360 58.100 -0.472 0.000 1.261 257 Y CB 0.393 38.371 38.460 -0.803 0.000 1.119 257 Y HN 0.190 nan 8.280 nan 0.000 0.524 258 L N 2.488 123.554 121.223 -0.262 0.000 2.346 258 L HA 0.455 4.795 4.340 0.000 0.000 0.274 258 L C -2.345 174.421 176.870 -0.175 0.000 1.007 258 L CA -2.317 52.375 54.840 -0.246 0.000 0.818 258 L CB 2.056 43.918 42.059 -0.329 0.000 1.284 258 L HN -0.203 nan 8.230 nan 0.000 0.424 259 P HA 0.093 nan 4.420 nan 0.000 0.272 259 P C 0.020 177.287 177.300 -0.056 0.000 1.240 259 P CA -0.317 62.753 63.100 -0.050 0.000 0.791 259 P CB 0.834 32.559 31.700 0.042 0.000 0.978 260 S N -0.167 115.517 115.700 -0.026 0.000 2.481 260 S HA -0.051 4.419 4.470 0.000 0.000 0.231 260 S C 0.811 175.433 174.600 0.038 0.000 0.996 260 S CA 0.798 58.992 58.200 -0.011 0.000 0.942 260 S CB -0.863 62.333 63.200 -0.007 0.000 0.768 260 S HN 0.806 nan 8.310 nan 0.000 0.520 261 N N -0.121 118.632 118.700 0.088 0.000 3.356 261 N HA 0.090 4.830 4.740 0.000 0.000 0.246 261 N C -0.563 175.075 175.510 0.214 0.000 1.480 261 N CA -0.539 52.612 53.050 0.168 0.000 0.877 261 N CB -0.009 38.534 38.487 0.092 0.000 1.431 261 N HN -0.094 nan 8.380 nan 0.000 0.500 262 N N -0.090 118.720 118.700 0.183 0.000 2.461 262 N HA 0.039 4.779 4.740 0.000 0.000 0.188 262 N C 0.338 175.873 175.510 0.041 0.000 1.134 262 N CA 0.418 53.529 53.050 0.101 0.000 0.878 262 N CB -0.243 38.196 38.487 -0.080 0.000 0.972 262 N HN 0.669 nan 8.380 nan 0.000 0.456 263 L N -0.347 120.898 121.223 0.038 0.000 2.509 263 L HA 0.179 4.519 4.340 0.000 0.000 0.222 263 L C 0.220 177.097 176.870 0.012 0.000 1.123 263 L CA 0.107 54.954 54.840 0.013 0.000 0.856 263 L CB -0.070 41.990 42.059 0.002 0.000 0.985 263 L HN 0.009 nan 8.230 nan 0.000 0.456 264 S N 0.010 115.725 115.700 0.025 0.000 2.549 264 S HA 0.273 4.743 4.470 0.000 0.000 0.297 264 S C -0.151 174.459 174.600 0.017 0.000 1.115 264 S CA -0.910 57.296 58.200 0.010 0.000 1.059 264 S CB 1.651 64.850 63.200 -0.001 0.000 1.046 264 S HN 0.147 nan 8.310 nan 0.000 0.506 265 E N 1.864 122.063 120.200 -0.002 0.000 2.371 265 E HA 0.214 4.564 4.350 0.000 0.000 0.257 265 E C -2.701 173.886 176.600 -0.021 0.000 1.134 265 E CA -1.803 54.595 56.400 -0.003 0.000 0.919 265 E CB -0.520 29.173 29.700 -0.013 0.000 1.025 265 E HN 0.209 nan 8.360 nan 0.000 0.438 266 P HA 0.119 nan 4.420 nan 0.000 0.268 266 P C -2.277 174.957 177.300 -0.109 0.000 1.204 266 P CA -1.028 62.039 63.100 -0.055 0.000 0.768 266 P CB -0.401 31.282 31.700 -0.029 0.000 0.842 267 P HA 0.072 nan 4.420 nan 0.000 0.264 267 P C -0.612 176.475 177.300 -0.356 0.000 1.183 267 P CA 0.443 63.383 63.100 -0.267 0.000 0.763 267 P CB 0.391 31.922 31.700 -0.281 0.000 0.807 268 A N 2.988 125.532 122.820 -0.460 0.000 2.380 268 A HA 0.743 5.063 4.320 0.000 0.000 0.315 268 A C -1.175 175.964 177.584 -0.742 0.000 1.101 268 A CA -0.572 51.216 52.037 -0.415 0.000 0.771 268 A CB 0.949 19.834 19.000 -0.192 0.000 1.287 268 A HN 0.351 nan 8.150 nan 0.000 0.436 269 F N 1.219 121.147 119.950 -0.037 0.000 2.550 269 F HA 0.353 4.880 4.527 0.000 0.000 0.348 269 F C -2.371 173.419 175.800 -0.016 0.000 1.219 269 F CA -2.189 55.792 58.000 -0.031 0.000 1.203 269 F CB 0.997 39.972 39.000 -0.042 0.000 1.436 269 F HN 0.247 nan 8.300 nan 0.000 0.541 270 P HA 0.002 nan 4.420 nan 0.000 0.263 270 P C -0.522 176.826 177.300 0.080 0.000 1.175 270 P CA 0.411 63.549 63.100 0.063 0.000 0.761 270 P CB 0.461 32.180 31.700 0.032 0.000 0.794 271 E N 1.075 121.315 120.200 0.066 0.000 2.335 271 E HA 0.266 4.616 4.350 0.000 0.000 0.280 271 E C -1.088 175.537 176.600 0.042 0.000 0.918 271 E CA -0.973 55.459 56.400 0.053 0.000 0.765 271 E CB 1.447 31.181 29.700 0.056 0.000 1.218 271 E HN 0.291 nan 8.360 nan 0.000 0.425 272 E N 1.584 121.804 120.200 0.032 0.000 2.366 272 E HA 0.252 4.602 4.350 0.000 0.000 0.266 272 E C -0.098 176.519 176.600 0.029 0.000 1.015 272 E CA 0.046 56.463 56.400 0.027 0.000 0.906 272 E CB 1.153 30.865 29.700 0.020 0.000 0.979 272 E HN 0.571 nan 8.360 nan 0.000 0.443 273 A N 3.308 126.147 122.820 0.032 0.000 2.332 273 A HA 0.033 4.353 4.320 0.000 0.000 0.258 273 A C 0.173 177.772 177.584 0.025 0.000 1.087 273 A CA -0.515 51.542 52.037 0.034 0.000 0.802 273 A CB 0.484 19.509 19.000 0.042 0.000 1.042 273 A HN 0.576 nan 8.150 nan 0.000 0.489 274 D N 0.785 121.199 120.400 0.023 0.000 2.339 274 D HA 0.252 4.892 4.640 0.000 0.000 0.256 274 D C 0.004 176.313 176.300 0.016 0.000 1.214 274 D CA -0.115 53.895 54.000 0.016 0.000 0.877 274 D CB 0.674 41.481 40.800 0.012 0.000 1.111 274 D HN 0.180 nan 8.370 nan 0.000 0.478 275 L N 3.172 124.401 121.223 0.011 0.000 2.653 275 L HA 0.355 4.695 4.340 0.000 0.000 0.231 275 L C 0.707 177.578 176.870 0.002 0.000 1.153 275 L CA -0.025 54.818 54.840 0.006 0.000 0.933 275 L CB -0.404 41.655 42.059 0.001 0.000 1.175 275 L HN 0.422 nan 8.230 nan 0.000 0.473 276 A N -1.022 121.801 122.820 0.004 0.000 2.282 276 A HA 0.617 4.937 4.320 0.000 0.000 0.319 276 A C -0.261 177.325 177.584 0.004 0.000 1.121 276 A CA -0.503 51.535 52.037 0.002 0.000 0.836 276 A CB 0.815 19.816 19.000 0.001 0.000 1.146 276 A HN -0.119 nan 8.150 nan 0.000 0.494 277 V N 2.913 122.829 119.914 0.002 0.000 2.403 277 V HA 0.173 4.293 4.120 0.000 0.000 0.265 277 V C 1.118 177.212 176.094 -0.000 0.000 1.034 277 V CA 0.412 62.714 62.300 0.002 0.000 1.036 277 V CB -0.543 31.278 31.823 -0.002 0.000 1.032 277 V HN 1.038 nan 8.190 nan 0.000 0.478 278 T N 0.916 115.471 114.554 0.001 0.000 2.813 278 T HA 0.140 4.490 4.350 0.000 0.000 0.297 278 T C 0.823 175.518 174.700 -0.007 0.000 1.036 278 T CA -0.540 61.556 62.100 -0.005 0.000 1.044 278 T CB 0.896 69.757 68.868 -0.011 0.000 0.993 278 T HN 0.529 nan 8.240 nan 0.000 0.535 279 D N 0.629 121.023 120.400 -0.011 0.000 2.117 279 D HA -0.069 4.571 4.640 0.000 0.000 0.197 279 D C 2.105 178.401 176.300 -0.007 0.000 0.987 279 D CA 1.670 55.665 54.000 -0.008 0.000 0.829 279 D CB -0.228 40.567 40.800 -0.008 0.000 0.961 279 D HN 0.900 nan 8.370 nan 0.000 0.460 280 E N 0.854 121.036 120.200 -0.031 0.000 2.106 280 E HA -0.143 4.207 4.350 0.000 0.000 0.192 280 E C 1.412 178.012 176.600 -0.000 0.000 0.984 280 E CA 1.014 57.374 56.400 -0.067 0.000 0.806 280 E CB -0.220 29.366 29.700 -0.191 0.000 0.750 280 E HN 0.121 nan 8.360 nan 0.000 0.458 281 D N 1.588 121.992 120.400 0.008 0.000 2.126 281 D HA -0.228 4.412 4.640 0.000 0.000 0.190 281 D C 1.981 178.313 176.300 0.053 0.000 1.001 281 D CA 2.025 56.060 54.000 0.059 0.000 0.841 281 D CB -0.498 40.319 40.800 0.027 0.000 0.949 281 D HN 0.332 nan 8.370 nan 0.000 0.446 282 A N 0.711 123.541 122.820 0.016 0.000 2.178 282 A HA -0.175 4.145 4.320 0.000 0.000 0.218 282 A C 1.909 179.488 177.584 -0.008 0.000 1.157 282 A CA 1.092 53.120 52.037 -0.015 0.000 0.689 282 A CB -0.494 18.496 19.000 -0.016 0.000 0.787 282 A HN 0.284 nan 8.150 nan 0.000 0.465 283 E N 0.007 120.240 120.200 0.056 0.000 2.204 283 E HA -0.136 4.214 4.350 0.000 0.000 0.195 283 E C 1.532 178.123 176.600 -0.015 0.000 0.990 283 E CA 0.880 57.321 56.400 0.068 0.000 0.821 283 E CB -0.294 29.535 29.700 0.216 0.000 0.750 283 E HN 0.669 nan 8.360 nan 0.000 0.477 284 L N 1.194 122.390 121.223 -0.045 0.000 2.275 284 L HA -0.145 4.195 4.340 0.000 0.000 0.215 284 L C 1.490 178.184 176.870 -0.292 0.000 1.119 284 L CA 0.549 55.279 54.840 -0.184 0.000 0.790 284 L CB -0.262 41.661 42.059 -0.227 0.000 0.919 284 L HN 0.040 nan 8.230 nan 0.000 0.443 285 D N -0.408 119.853 120.400 -0.230 0.000 2.350 285 D HA -0.105 4.535 4.640 0.000 0.000 0.216 285 D C 1.851 178.062 176.300 -0.147 0.000 0.968 285 D CA 1.655 55.520 54.000 -0.225 0.000 0.894 285 D CB 0.202 40.907 40.800 -0.157 0.000 0.909 285 D HN 0.458 nan 8.370 nan 0.000 0.520 286 T N -2.873 111.612 114.554 -0.114 0.000 3.009 286 T HA 0.072 4.422 4.350 0.000 0.000 0.267 286 T C 1.635 176.287 174.700 -0.080 0.000 0.942 286 T CA -0.348 61.707 62.100 -0.075 0.000 0.883 286 T CB -0.188 68.653 68.868 -0.045 0.000 1.192 286 T HN -0.075 nan 8.240 nan 0.000 0.524 287 I N 2.834 123.339 120.570 -0.107 0.000 2.623 287 I HA 0.080 4.250 4.170 0.000 0.000 0.261 287 I C 0.783 176.755 176.117 -0.241 0.000 1.204 287 I CA 0.528 61.748 61.300 -0.133 0.000 1.444 287 I CB -0.078 37.833 38.000 -0.149 0.000 1.094 287 I HN 0.292 nan 8.210 nan 0.000 0.451 288 V N 2.786 122.569 119.914 -0.219 0.000 2.304 288 V HA 0.449 4.569 4.120 0.000 0.000 0.269 288 V C -2.202 173.836 176.094 -0.093 0.000 1.036 288 V CA -1.830 60.306 62.300 -0.272 0.000 0.840 288 V CB 0.221 31.963 31.823 -0.134 0.000 1.036 288 V HN 0.082 nan 8.190 nan 0.000 0.466 289 P HA 0.135 nan 4.420 nan 0.000 0.266 289 P C 0.472 177.792 177.300 0.034 0.000 1.193 289 P CA 0.054 63.173 63.100 0.032 0.000 0.770 289 P CB 0.600 32.355 31.700 0.092 0.000 0.836 290 D N -0.125 120.293 120.400 0.029 0.000 2.097 290 D HA -0.098 4.542 4.640 0.000 0.000 0.195 290 D C 0.723 177.047 176.300 0.041 0.000 0.989 290 D CA 1.299 55.317 54.000 0.030 0.000 0.827 290 D CB -0.244 40.570 40.800 0.024 0.000 0.966 290 D HN 0.345 nan 8.370 nan 0.000 0.456 291 S N 0.199 115.927 115.700 0.045 0.000 2.465 291 S HA 0.283 4.753 4.470 0.000 0.000 0.280 291 S C 1.182 175.820 174.600 0.064 0.000 1.232 291 S CA -0.115 58.115 58.200 0.050 0.000 1.066 291 S CB 1.251 64.478 63.200 0.045 0.000 0.929 291 S HN 0.198 nan 8.310 nan 0.000 0.494 292 A N 5.704 128.563 122.820 0.065 0.000 2.032 292 A HA -0.156 4.164 4.320 0.000 0.000 0.221 292 A C 1.952 179.585 177.584 0.081 0.000 1.165 292 A CA 1.963 54.045 52.037 0.075 0.000 0.645 292 A CB -0.680 18.367 19.000 0.079 0.000 0.807 292 A HN 0.861 nan 8.150 nan 0.000 0.453 293 N N -0.212 118.530 118.700 0.069 0.000 2.216 293 N HA -0.063 4.677 4.740 0.000 0.000 0.183 293 N C 1.036 176.578 175.510 0.054 0.000 1.017 293 N CA 0.668 53.753 53.050 0.058 0.000 0.861 293 N CB -0.427 38.087 38.487 0.045 0.000 0.986 293 N HN 0.731 nan 8.380 nan 0.000 0.428 294 Q N 2.288 122.126 119.800 0.064 0.000 2.274 294 Q HA 0.087 4.427 4.340 0.000 0.000 0.280 294 Q C -2.291 173.774 176.000 0.108 0.000 1.047 294 Q CA -1.282 54.563 55.803 0.071 0.000 0.907 294 Q CB 0.831 29.613 28.738 0.072 0.000 1.171 294 Q HN 0.153 nan 8.270 nan 0.000 0.381 295 P HA 0.285 nan 4.420 nan 0.000 0.287 295 P C -1.677 175.703 177.300 0.133 0.000 1.296 295 P CA -0.265 62.852 63.100 0.029 0.000 0.811 295 P CB 0.727 32.388 31.700 -0.064 0.000 1.211 296 Y N -3.725 116.579 120.300 0.007 0.000 2.689 296 Y HA 0.550 5.100 4.550 0.000 0.000 0.333 296 Y C -1.166 174.742 175.900 0.014 0.000 1.208 296 Y CA -1.382 56.725 58.100 0.011 0.000 1.055 296 Y CB 0.006 38.474 38.460 0.015 0.000 1.304 296 Y HN 0.094 nan 8.280 nan 0.000 0.455 297 D N 1.523 122.026 120.400 0.171 0.000 2.317 297 D HA 0.125 4.765 4.640 0.000 0.000 0.252 297 D C 0.445 176.837 176.300 0.153 0.000 1.174 297 D CA -0.064 54.004 54.000 0.113 0.000 0.866 297 D CB 1.631 42.517 40.800 0.143 0.000 1.127 297 D HN 0.786 nan 8.370 nan 0.000 0.467 298 M N 3.541 123.148 119.600 0.011 0.000 2.349 298 M HA -0.049 4.431 4.480 0.000 0.000 0.266 298 M C 1.249 177.527 176.300 -0.036 0.000 1.076 298 M CA 1.460 56.742 55.300 -0.029 0.000 1.126 298 M CB -0.177 32.337 32.600 -0.143 0.000 1.392 298 M HN 0.553 nan 8.290 nan 0.000 0.440 299 H N -1.047 118.042 119.070 0.032 0.000 2.394 299 H HA -0.150 4.406 4.556 0.000 0.000 0.297 299 H C 2.090 177.451 175.328 0.055 0.000 1.113 299 H CA 2.228 58.334 56.048 0.096 0.000 1.277 299 H CB -0.215 29.630 29.762 0.139 0.000 1.370 299 H HN 0.409 nan 8.280 nan 0.000 0.506 300 S N -0.504 115.289 115.700 0.155 0.000 2.355 300 S HA -0.151 4.319 4.470 0.000 0.000 0.222 300 S C 2.415 176.970 174.600 -0.076 0.000 1.031 300 S CA 1.011 59.252 58.200 0.067 0.000 0.993 300 S CB -0.388 62.812 63.200 0.001 0.000 0.859 300 S HN 0.409 nan 8.310 nan 0.000 0.453 301 V N 2.103 121.936 119.914 -0.134 0.000 2.515 301 V HA -0.081 4.039 4.120 0.000 0.000 0.250 301 V C 1.697 177.627 176.094 -0.273 0.000 1.058 301 V CA 1.420 63.613 62.300 -0.178 0.000 1.064 301 V CB -0.615 31.145 31.823 -0.106 0.000 0.675 301 V HN 0.507 nan 8.190 nan 0.000 0.461 302 I N 0.328 120.664 120.570 -0.391 0.000 2.179 302 I HA -0.196 3.974 4.170 0.000 0.000 0.242 302 I C 2.707 178.732 176.117 -0.152 0.000 1.088 302 I CA 2.179 63.188 61.300 -0.485 0.000 1.357 302 I CB -0.527 37.095 38.000 -0.630 0.000 1.051 302 I HN 0.380 nan 8.210 nan 0.000 0.409 303 E N -0.115 120.100 120.200 0.025 0.000 2.268 303 E HA -0.207 4.143 4.350 0.000 0.000 0.195 303 E C 1.791 178.520 176.600 0.216 0.000 0.995 303 E CA 0.872 57.372 56.400 0.166 0.000 0.836 303 E CB -0.153 29.692 29.700 0.242 0.000 0.763 303 E HN 0.587 nan 8.360 nan 0.000 0.491 304 H N -0.763 118.319 119.070 0.020 0.000 2.559 304 H HA 0.016 4.572 4.556 0.000 0.000 0.273 304 H C 1.596 176.958 175.328 0.056 0.000 1.000 304 H CA 0.366 56.439 56.048 0.041 0.000 1.195 304 H CB 0.353 30.143 29.762 0.046 0.000 1.368 304 H HN -0.040 nan 8.280 nan 0.000 0.592 305 V N -0.336 119.670 119.914 0.154 0.000 3.379 305 V HA 0.112 4.232 4.120 0.000 0.000 0.249 305 V C 0.711 176.886 176.094 0.135 0.000 1.184 305 V CA 0.214 62.608 62.300 0.156 0.000 1.106 305 V CB 0.422 32.367 31.823 0.203 0.000 0.826 305 V HN 0.118 nan 8.190 nan 0.000 0.465 306 L N 0.909 122.201 121.223 0.116 0.000 2.350 306 L HA 0.346 4.686 4.340 0.000 0.000 0.275 306 L C -0.150 176.794 176.870 0.124 0.000 1.099 306 L CA -0.670 54.249 54.840 0.132 0.000 0.808 306 L CB 0.470 42.613 42.059 0.141 0.000 1.149 306 L HN 0.140 nan 8.230 nan 0.000 0.442 307 D N 2.292 122.770 120.400 0.129 0.000 2.752 307 D HA -0.053 4.587 4.640 0.000 0.000 0.225 307 D C 0.265 176.629 176.300 0.107 0.000 1.104 307 D CA 0.913 54.978 54.000 0.109 0.000 0.832 307 D CB 0.176 41.046 40.800 0.117 0.000 1.161 307 D HN 0.528 nan 8.370 nan 0.000 0.505 308 D N 1.717 122.162 120.400 0.074 0.000 2.955 308 D HA -0.241 4.399 4.640 0.000 0.000 0.226 308 D C 0.595 176.945 176.300 0.083 0.000 1.178 308 D CA 1.052 55.091 54.000 0.065 0.000 0.808 308 D CB -1.432 39.407 40.800 0.064 0.000 1.099 308 D HN 0.683 nan 8.370 nan 0.000 0.421 309 A N -1.398 121.476 122.820 0.091 0.000 2.783 309 A HA -0.301 4.019 4.320 0.000 0.000 0.292 309 A C 0.404 178.094 177.584 0.177 0.000 1.495 309 A CA 1.452 53.560 52.037 0.119 0.000 0.787 309 A CB -0.775 18.275 19.000 0.082 0.000 1.017 309 A HN 0.317 nan 8.150 nan 0.000 0.516 310 E N -0.326 119.996 120.200 0.204 0.000 2.081 310 E HA 0.556 4.906 4.350 0.000 0.000 0.281 310 E C -0.946 175.889 176.600 0.390 0.000 0.986 310 E CA -0.290 56.270 56.400 0.266 0.000 0.796 310 E CB 0.576 30.420 29.700 0.240 0.000 1.085 310 E HN 0.500 nan 8.360 nan 0.000 0.398 311 F N 5.406 125.473 119.950 0.195 0.000 2.427 311 F HA 0.352 4.879 4.527 0.000 0.000 0.348 311 F C -1.187 174.735 175.800 0.202 0.000 1.125 311 F CA -1.224 56.887 58.000 0.184 0.000 0.989 311 F CB 0.759 39.849 39.000 0.150 0.000 1.165 311 F HN 0.313 nan 8.300 nan 0.000 0.442 312 F N 7.236 127.289 119.950 0.172 0.000 2.309 312 F HA 0.288 4.815 4.527 0.000 0.000 0.366 312 F C -0.058 175.543 175.800 -0.333 0.000 1.104 312 F CA -0.453 57.474 58.000 -0.122 0.000 1.179 312 F CB 0.350 39.294 39.000 -0.094 0.000 1.437 312 F HN 0.515 nan 8.300 nan 0.000 0.528 313 E N 3.793 123.444 120.200 -0.916 0.000 2.313 313 E HA 0.292 4.642 4.350 0.000 0.000 0.276 313 E C -0.466 175.860 176.600 -0.458 0.000 1.031 313 E CA -0.486 55.422 56.400 -0.821 0.000 0.857 313 E CB 0.948 30.137 29.700 -0.851 0.000 1.040 313 E HN 0.597 nan 8.360 nan 0.000 0.408 314 T N 1.450 115.825 114.554 -0.298 0.000 2.929 314 T HA 0.224 4.574 4.350 0.000 0.000 0.284 314 T C -0.039 174.661 174.700 0.000 0.000 1.014 314 T CA -0.762 61.315 62.100 -0.037 0.000 1.051 314 T CB 1.257 70.167 68.868 0.071 0.000 1.028 314 T HN 0.685 nan 8.240 nan 0.000 0.485 315 Q N 0.454 120.321 119.800 0.110 0.000 2.439 315 Q HA -0.124 4.216 4.340 0.000 0.000 0.325 315 Q C -1.876 174.158 176.000 0.057 0.000 1.372 315 Q CA 0.170 56.027 55.803 0.090 0.000 0.909 315 Q CB -1.276 27.542 28.738 0.133 0.000 1.167 315 Q HN 0.634 nan 8.270 nan 0.000 0.418 316 P HA -0.143 nan 4.420 nan 0.000 0.219 316 P C 0.837 178.154 177.300 0.029 0.000 1.150 316 P CA 0.775 63.877 63.100 0.004 0.000 0.814 316 P CB 0.256 31.940 31.700 -0.027 0.000 0.787 317 L N -2.830 118.415 121.223 0.037 0.000 2.354 317 L HA 0.201 4.541 4.340 0.000 0.000 0.212 317 L C 0.889 177.827 176.870 0.112 0.000 1.091 317 L CA 0.117 54.990 54.840 0.054 0.000 0.828 317 L CB -1.439 40.636 42.059 0.027 0.000 0.973 317 L HN -0.041 nan 8.230 nan 0.000 0.461 318 F N 1.510 121.447 119.950 -0.023 0.000 2.445 318 F HA 0.495 5.022 4.527 0.000 0.000 0.359 318 F C 0.998 176.787 175.800 -0.019 0.000 1.101 318 F CA -0.514 57.472 58.000 -0.023 0.000 1.177 318 F CB 0.416 39.395 39.000 -0.034 0.000 1.110 318 F HN 0.208 nan 8.300 nan 0.000 0.522 319 A N 5.622 128.137 122.820 -0.509 0.000 2.578 319 A HA -0.175 4.145 4.320 0.000 0.000 0.298 319 A C -1.980 175.514 177.584 -0.150 0.000 1.472 319 A CA 0.321 52.095 52.037 -0.438 0.000 0.734 319 A CB -2.109 16.575 19.000 -0.527 0.000 1.091 319 A HN 0.646 nan 8.150 nan 0.000 0.426 320 P HA -0.152 nan 4.420 nan 0.000 0.229 320 P C 1.215 178.559 177.300 0.073 0.000 1.150 320 P CA 1.392 64.526 63.100 0.056 0.000 0.765 320 P CB -0.174 31.603 31.700 0.129 0.000 0.783 321 N N -0.751 117.978 118.700 0.048 0.000 2.494 321 N HA -0.031 4.709 4.740 0.000 0.000 0.182 321 N C 0.478 175.983 175.510 -0.008 0.000 1.076 321 N CA 0.401 53.489 53.050 0.064 0.000 0.908 321 N CB 0.029 38.543 38.487 0.044 0.000 0.967 321 N HN 0.245 nan 8.380 nan 0.000 0.449 322 I N 0.341 120.895 120.570 -0.027 0.000 2.769 322 I HA 0.278 4.448 4.170 0.000 0.000 0.298 322 I C -1.428 174.676 176.117 -0.022 0.000 1.128 322 I CA -0.976 60.309 61.300 -0.023 0.000 1.031 322 I CB 2.185 40.178 38.000 -0.012 0.000 1.235 322 I HN -0.210 nan 8.210 nan 0.000 0.423 323 L N 5.547 126.756 121.223 -0.023 0.000 2.296 323 L HA 0.551 4.891 4.340 0.000 0.000 0.286 323 L C -0.149 176.712 176.870 -0.016 0.000 1.023 323 L CA -0.291 54.540 54.840 -0.016 0.000 0.812 323 L CB 1.382 43.422 42.059 -0.031 0.000 1.223 323 L HN 0.672 nan 8.230 nan 0.000 0.421 324 T N -0.480 114.005 114.554 -0.114 0.000 2.907 324 T HA 0.947 5.297 4.350 0.000 0.000 0.292 324 T C -0.084 174.336 174.700 -0.467 0.000 1.043 324 T CA -0.413 61.408 62.100 -0.465 0.000 1.003 324 T CB 2.921 71.281 68.868 -0.846 0.000 1.084 324 T HN 0.945 nan 8.240 nan 0.000 0.483 325 G N 0.662 109.025 108.800 -0.729 0.000 2.343 325 G HA2 0.443 4.403 3.960 0.000 0.000 0.289 325 G HA3 0.443 4.403 3.960 0.000 0.000 0.289 325 G C -1.955 172.811 174.900 -0.223 0.000 1.295 325 G CA -0.893 43.924 45.100 -0.472 0.000 0.869 325 G HN 0.775 nan 8.290 nan 0.000 0.522 326 F N -0.657 119.453 119.950 0.266 0.000 2.654 326 F HA 0.981 5.508 4.527 0.000 0.000 0.334 326 F C 0.889 176.716 175.800 0.045 0.000 1.078 326 F CA -0.359 57.697 58.000 0.093 0.000 0.986 326 F CB 1.363 40.248 39.000 -0.191 0.000 1.362 326 F HN 1.053 nan 8.300 nan 0.000 0.498 327 G N -0.377 108.642 108.800 0.365 0.000 2.896 327 G HA2 0.742 4.702 3.960 0.000 0.000 0.247 327 G HA3 0.742 4.702 3.960 0.000 0.000 0.247 327 G C -1.624 173.594 174.900 0.529 0.000 1.187 327 G CA -1.080 44.299 45.100 0.464 0.000 0.837 327 G HN 0.508 nan 8.290 nan 0.000 0.559 328 R N -1.375 119.341 120.500 0.361 0.000 2.698 328 R HA 0.631 4.971 4.340 0.000 0.000 0.275 328 R C -1.858 174.556 176.300 0.189 0.000 1.001 328 R CA -0.654 55.602 56.100 0.261 0.000 0.896 328 R CB 2.776 33.203 30.300 0.212 0.000 1.218 328 R HN 0.322 nan 8.270 nan 0.000 0.462 329 V N 2.138 122.145 119.914 0.155 0.000 2.443 329 V HA 0.197 4.317 4.120 0.000 0.000 0.293 329 V C 0.123 176.277 176.094 0.100 0.000 1.021 329 V CA -0.576 61.800 62.300 0.126 0.000 0.848 329 V CB 1.350 33.249 31.823 0.126 0.000 0.998 329 V HN 0.897 nan 8.190 nan 0.000 0.424 330 E N 3.671 123.924 120.200 0.089 0.000 2.360 330 E HA -0.307 4.043 4.350 0.000 0.000 0.238 330 E C 1.287 177.935 176.600 0.079 0.000 1.186 330 E CA 0.718 57.163 56.400 0.074 0.000 0.719 330 E CB -1.102 28.633 29.700 0.058 0.000 1.236 330 E HN 1.504 nan 8.360 nan 0.000 0.386 331 G N 0.044 108.905 108.800 0.101 0.000 2.253 331 G HA2 -0.341 3.619 3.960 0.000 0.000 0.251 331 G HA3 -0.341 3.619 3.960 0.000 0.000 0.251 331 G C 0.096 175.044 174.900 0.082 0.000 0.998 331 G CA 0.389 45.562 45.100 0.121 0.000 0.621 331 G HN 0.200 nan 8.290 nan 0.000 0.524 332 R N 0.801 121.343 120.500 0.070 0.000 2.294 332 R HA 0.508 4.848 4.340 0.000 0.000 0.319 332 R C -2.902 173.460 176.300 0.104 0.000 0.984 332 R CA -2.503 53.626 56.100 0.048 0.000 0.861 332 R CB 0.622 30.943 30.300 0.035 0.000 1.104 332 R HN 0.084 nan 8.270 nan 0.000 0.451 333 P HA -0.072 nan 4.420 nan 0.000 0.264 333 P C -0.524 176.904 177.300 0.213 0.000 1.179 333 P CA 0.128 63.356 63.100 0.213 0.000 0.763 333 P CB 0.580 32.357 31.700 0.129 0.000 0.806 334 V N 2.726 122.822 119.914 0.303 0.000 2.891 334 V HA 0.704 4.824 4.120 0.000 0.000 0.304 334 V C -0.294 176.038 176.094 0.395 0.000 1.171 334 V CA -0.428 62.037 62.300 0.276 0.000 0.943 334 V CB 2.220 34.173 31.823 0.217 0.000 1.037 334 V HN 0.653 nan 8.190 nan 0.000 0.427 335 G N 5.282 114.300 108.800 0.363 0.000 2.389 335 G HA2 0.669 4.629 3.960 0.000 0.000 0.317 335 G HA3 0.669 4.629 3.960 0.000 0.000 0.317 335 G C -1.255 173.855 174.900 0.350 0.000 1.137 335 G CA -0.482 44.877 45.100 0.432 0.000 0.870 335 G HN 0.607 nan 8.290 nan 0.000 0.496 336 I N 0.696 121.500 120.570 0.389 0.000 2.474 336 I HA 0.393 4.563 4.170 0.000 0.000 0.294 336 I C -0.207 176.071 176.117 0.269 0.000 1.005 336 I CA -0.836 60.612 61.300 0.246 0.000 1.113 336 I CB 2.258 40.254 38.000 -0.006 0.000 1.289 336 I HN 0.149 nan 8.210 nan 0.000 0.436 337 V N 4.932 124.995 119.914 0.248 0.000 2.444 337 V HA 0.909 5.029 4.120 0.000 0.000 0.294 337 V C -0.349 175.850 176.094 0.173 0.000 1.022 337 V CA -0.519 61.911 62.300 0.217 0.000 0.850 337 V CB 1.456 33.466 31.823 0.312 0.000 0.992 337 V HN 0.874 nan 8.190 nan 0.000 0.426 338 A N 4.037 126.920 122.820 0.105 0.000 2.437 338 A HA 0.677 4.997 4.320 0.000 0.000 0.293 338 A C -0.667 176.918 177.584 0.003 0.000 1.038 338 A CA -0.835 51.249 52.037 0.079 0.000 0.708 338 A CB 0.955 19.987 19.000 0.054 0.000 1.251 338 A HN 0.849 nan 8.150 nan 0.000 0.409 339 N N 1.714 120.404 118.700 -0.017 0.000 2.468 339 N HA 0.335 5.075 4.740 0.000 0.000 0.265 339 N C -0.104 175.352 175.510 -0.090 0.000 1.199 339 N CA 0.006 53.024 53.050 -0.054 0.000 0.928 339 N CB 0.697 39.142 38.487 -0.070 0.000 1.059 339 N HN 0.650 nan 8.380 nan 0.000 0.467 340 Q N 4.551 124.300 119.800 -0.086 0.000 2.566 340 Q HA 0.277 4.617 4.340 0.000 0.000 0.221 340 Q C -2.122 173.789 176.000 -0.149 0.000 1.195 340 Q CA -1.996 53.737 55.803 -0.117 0.000 0.967 340 Q CB 0.888 29.593 28.738 -0.055 0.000 1.337 340 Q HN 0.367 nan 8.270 nan 0.000 0.553 341 P HA -0.238 nan 4.420 nan 0.000 0.217 341 P C 0.523 177.705 177.300 -0.196 0.000 1.151 341 P CA 1.765 64.695 63.100 -0.284 0.000 0.849 341 P CB -0.120 31.225 31.700 -0.591 0.000 0.787 342 M N -2.933 116.547 119.600 -0.199 0.000 2.686 342 M HA 0.130 4.610 4.480 0.000 0.000 0.216 342 M C -0.122 176.110 176.300 -0.113 0.000 1.221 342 M CA 1.083 56.305 55.300 -0.130 0.000 0.992 342 M CB -0.185 32.355 32.600 -0.100 0.000 1.739 342 M HN -0.185 nan 8.290 nan 0.000 0.461 343 Q N 1.006 120.755 119.800 -0.085 0.000 2.350 343 Q HA 0.274 4.614 4.340 0.000 0.000 0.255 343 Q C -0.962 175.088 176.000 0.082 0.000 0.951 343 Q CA -0.285 55.467 55.803 -0.085 0.000 0.751 343 Q CB 1.095 29.878 28.738 0.074 0.000 1.296 343 Q HN 0.692 nan 8.270 nan 0.000 0.453 344 F N 0.596 120.516 119.950 -0.049 0.000 3.093 344 F HA -0.347 4.180 4.527 0.000 0.000 0.287 344 F C 0.899 176.673 175.800 -0.044 0.000 0.882 344 F CA 0.718 58.692 58.000 -0.044 0.000 1.063 344 F CB -2.259 36.711 39.000 -0.049 0.000 1.097 344 F HN 0.789 nan 8.300 nan 0.000 0.604 345 A N -1.200 121.637 122.820 0.029 0.000 2.832 345 A HA 0.193 4.513 4.320 0.000 0.000 0.280 345 A C 1.984 179.572 177.584 0.006 0.000 1.464 345 A CA 1.393 53.434 52.037 0.008 0.000 0.804 345 A CB -1.785 17.233 19.000 0.030 0.000 1.020 345 A HN 2.638 nan 8.150 nan 0.000 0.563 346 G N -2.346 106.455 108.800 0.002 0.000 2.249 346 G HA2 -0.078 3.882 3.960 0.000 0.000 0.273 346 G HA3 -0.078 3.882 3.960 0.000 0.000 0.273 346 G C 1.240 176.124 174.900 -0.027 0.000 1.036 346 G CA 1.195 46.279 45.100 -0.027 0.000 0.824 346 G HN 2.654 nan 8.290 nan 0.000 0.504 347 C N -0.931 118.372 119.300 0.005 0.000 2.422 347 C HA 0.868 5.328 4.460 0.000 0.000 0.364 347 C C 0.970 175.902 174.990 -0.096 0.000 1.251 347 C CA -1.676 57.313 59.018 -0.048 0.000 2.441 347 C CB 0.875 28.614 27.740 -0.002 0.000 2.393 347 C HN 0.468 nan 8.230 nan 0.000 0.606 348 L N 2.952 124.065 121.223 -0.182 0.000 2.343 348 L HA 0.595 4.935 4.340 0.000 0.000 0.275 348 L C 0.065 176.947 176.870 0.019 0.000 1.056 348 L CA 0.188 54.945 54.840 -0.138 0.000 0.804 348 L CB 1.242 43.122 42.059 -0.299 0.000 1.203 348 L HN 0.968 nan 8.230 nan 0.000 0.440 349 D N 1.552 121.970 120.400 0.029 0.000 2.759 349 D HA 0.092 4.732 4.640 0.000 0.000 0.321 349 D C 0.738 177.058 176.300 0.033 0.000 1.267 349 D CA -0.696 53.328 54.000 0.040 0.000 0.933 349 D CB 1.090 41.840 40.800 -0.084 0.000 1.431 349 D HN 0.468 nan 8.370 nan 0.000 0.504 350 I N 0.217 120.794 120.570 0.012 0.000 2.208 350 I HA -0.289 3.881 4.170 0.000 0.000 0.245 350 I C 1.986 178.116 176.117 0.021 0.000 1.097 350 I CA 2.798 64.114 61.300 0.026 0.000 1.363 350 I CB -0.219 37.793 38.000 0.020 0.000 1.051 350 I HN 0.645 nan 8.210 nan 0.000 0.413 351 T N -0.571 113.940 114.554 -0.071 0.000 2.777 351 T HA -0.006 4.344 4.350 0.000 0.000 0.266 351 T C 2.061 176.692 174.700 -0.115 0.000 1.040 351 T CA 0.984 62.993 62.100 -0.152 0.000 1.141 351 T CB -0.782 67.731 68.868 -0.591 0.000 0.868 351 T HN 0.449 nan 8.240 nan 0.000 0.444 352 A N 1.932 124.671 122.820 -0.136 0.000 1.858 352 A HA -0.038 4.282 4.320 0.000 0.000 0.216 352 A C 2.743 180.355 177.584 0.046 0.000 1.190 352 A CA 2.159 54.158 52.037 -0.064 0.000 0.617 352 A CB -1.301 17.652 19.000 -0.078 0.000 0.827 352 A HN 0.539 nan 8.150 nan 0.000 0.443 353 S N 0.013 115.755 115.700 0.070 0.000 2.359 353 S HA -0.234 4.236 4.470 0.000 0.000 0.223 353 S C 1.858 176.543 174.600 0.142 0.000 1.039 353 S CA 1.827 60.099 58.200 0.118 0.000 1.042 353 S CB -0.462 62.815 63.200 0.128 0.000 0.915 353 S HN 0.719 nan 8.310 nan 0.000 0.439 354 E N 0.980 121.266 120.200 0.144 0.000 2.106 354 E HA -0.169 4.181 4.350 0.000 0.000 0.192 354 E C 2.156 178.876 176.600 0.200 0.000 0.984 354 E CA 0.877 57.373 56.400 0.160 0.000 0.806 354 E CB -0.164 29.633 29.700 0.161 0.000 0.750 354 E HN 0.479 nan 8.360 nan 0.000 0.458 355 K N 1.312 121.862 120.400 0.249 0.000 1.987 355 K HA -0.229 4.091 4.320 0.000 0.000 0.216 355 K C 2.216 178.959 176.600 0.239 0.000 1.051 355 K CA 1.679 58.125 56.287 0.266 0.000 0.942 355 K CB -0.218 32.434 32.500 0.254 0.000 0.722 355 K HN 0.090 nan 8.250 nan 0.000 0.444 356 A N 0.970 123.920 122.820 0.216 0.000 1.873 356 A HA -0.056 4.264 4.320 0.000 0.000 0.215 356 A C 2.393 180.164 177.584 0.312 0.000 1.186 356 A CA 1.937 54.139 52.037 0.275 0.000 0.616 356 A CB -1.052 18.094 19.000 0.242 0.000 0.823 356 A HN 0.574 nan 8.150 nan 0.000 0.442 357 A N -0.238 122.731 122.820 0.248 0.000 1.870 357 A HA -0.294 4.026 4.320 0.000 0.000 0.219 357 A C 2.306 180.000 177.584 0.184 0.000 1.224 357 A CA 2.131 54.298 52.037 0.217 0.000 0.650 357 A CB -0.712 18.391 19.000 0.171 0.000 0.836 357 A HN 0.480 nan 8.150 nan 0.000 0.454 358 R N -1.966 118.639 120.500 0.175 0.000 2.120 358 R HA -0.148 4.192 4.340 0.000 0.000 0.234 358 R C 1.976 178.390 176.300 0.190 0.000 1.123 358 R CA 1.674 57.861 56.100 0.145 0.000 0.975 358 R CB -0.442 29.935 30.300 0.128 0.000 0.866 358 R HN 0.604 nan 8.270 nan 0.000 0.446 359 F N 0.594 120.615 119.950 0.118 0.000 2.186 359 F HA -0.160 4.367 4.527 0.000 0.000 0.299 359 F C 1.957 177.826 175.800 0.115 0.000 1.090 359 F CA 1.104 59.187 58.000 0.138 0.000 1.307 359 F CB -0.248 38.837 39.000 0.141 0.000 1.019 359 F HN -0.251 nan 8.300 nan 0.000 0.489 360 V N 1.281 121.218 119.914 0.038 0.000 2.307 360 V HA -0.245 3.875 4.120 0.000 0.000 0.245 360 V C 2.546 178.567 176.094 -0.122 0.000 1.045 360 V CA 1.937 64.149 62.300 -0.146 0.000 1.024 360 V CB -0.641 31.079 31.823 -0.171 0.000 0.651 360 V HN 0.248 nan 8.190 nan 0.000 0.449 361 R N -0.216 120.270 120.500 -0.022 0.000 2.127 361 R HA -0.149 4.191 4.340 0.000 0.000 0.238 361 R C 2.284 178.568 176.300 -0.027 0.000 1.134 361 R CA 1.870 57.964 56.100 -0.010 0.000 0.975 361 R CB -0.910 29.406 30.300 0.026 0.000 0.865 361 R HN 0.497 nan 8.270 nan 0.000 0.447 362 T N 0.603 115.150 114.554 -0.012 0.000 2.732 362 T HA -0.116 4.234 4.350 0.000 0.000 0.261 362 T C 2.127 176.919 174.700 0.154 0.000 1.040 362 T CA 1.295 63.450 62.100 0.091 0.000 1.145 362 T CB -0.268 68.665 68.868 0.107 0.000 0.866 362 T HN 0.324 nan 8.240 nan 0.000 0.427 363 C N 1.370 120.645 119.300 -0.041 0.000 2.413 363 C HA -0.113 4.347 4.460 0.000 0.000 0.276 363 C C 2.623 177.628 174.990 0.024 0.000 1.248 363 C CA 0.793 59.813 59.018 0.003 0.000 1.742 363 C CB -1.045 26.581 27.740 -0.190 0.000 2.017 363 C HN 0.659 nan 8.230 nan 0.000 0.481 364 D N 0.618 120.987 120.400 -0.051 0.000 2.097 364 D HA -0.082 4.558 4.640 0.000 0.000 0.195 364 D C 2.189 178.440 176.300 -0.081 0.000 0.989 364 D CA 1.657 55.620 54.000 -0.061 0.000 0.827 364 D CB -0.229 40.525 40.800 -0.077 0.000 0.966 364 D HN 0.369 nan 8.370 nan 0.000 0.456 365 A N -0.703 122.028 122.820 -0.148 0.000 1.978 365 A HA -0.115 4.205 4.320 0.000 0.000 0.220 365 A C 1.510 178.813 177.584 -0.467 0.000 1.170 365 A CA 1.079 52.902 52.037 -0.357 0.000 0.636 365 A CB -0.766 17.905 19.000 -0.549 0.000 0.810 365 A HN 0.360 nan 8.150 nan 0.000 0.448 366 F N -0.356 119.598 119.950 0.007 0.000 2.647 366 F HA 0.239 4.766 4.527 0.000 0.000 0.300 366 F C 0.680 176.479 175.800 -0.001 0.000 1.106 366 F CA -0.280 57.726 58.000 0.011 0.000 1.313 366 F CB -0.067 38.952 39.000 0.031 0.000 1.007 366 F HN 0.253 nan 8.300 nan 0.000 0.536 367 N N -0.709 118.047 118.700 0.094 0.000 2.800 367 N HA -0.165 4.575 4.740 0.000 0.000 0.250 367 N C -0.379 175.170 175.510 0.065 0.000 1.078 367 N CA 0.456 53.539 53.050 0.055 0.000 0.804 367 N CB -1.642 36.872 38.487 0.044 0.000 1.135 367 N HN 0.078 nan 8.380 nan 0.000 0.565 368 V N 2.155 122.125 119.914 0.094 0.000 2.439 368 V HA 0.162 4.282 4.120 0.000 0.000 0.271 368 V C -1.617 174.518 176.094 0.068 0.000 1.040 368 V CA -0.751 61.608 62.300 0.097 0.000 1.002 368 V CB 0.804 32.719 31.823 0.154 0.000 1.000 368 V HN -0.037 nan 8.190 nan 0.000 0.477 369 P HA 0.110 nan 4.420 nan 0.000 0.269 369 P C -0.665 176.665 177.300 0.050 0.000 1.217 369 P CA 0.059 63.184 63.100 0.043 0.000 0.783 369 P CB 0.532 32.264 31.700 0.054 0.000 0.898 370 V N 3.584 123.501 119.914 0.005 0.000 2.487 370 V HA 0.341 4.461 4.120 0.000 0.000 0.298 370 V C -0.014 176.083 176.094 0.004 0.000 1.028 370 V CA -0.497 61.805 62.300 0.004 0.000 0.860 370 V CB 1.340 33.101 31.823 -0.102 0.000 0.991 370 V HN 0.318 nan 8.190 nan 0.000 0.427 371 L N 4.873 126.120 121.223 0.039 0.000 2.313 371 L HA 0.693 5.033 4.340 0.000 0.000 0.283 371 L C 0.216 177.022 176.870 -0.107 0.000 1.013 371 L CA -0.292 54.510 54.840 -0.064 0.000 0.816 371 L CB 2.062 44.128 42.059 0.011 0.000 1.236 371 L HN 0.780 nan 8.230 nan 0.000 0.419 372 T N -0.295 114.092 114.554 -0.278 0.000 2.829 372 T HA 0.689 5.039 4.350 0.000 0.000 0.280 372 T C -0.799 173.578 174.700 -0.538 0.000 0.999 372 T CA -0.470 61.516 62.100 -0.190 0.000 0.983 372 T CB 1.117 70.028 68.868 0.072 0.000 0.968 372 T HN 0.171 nan 8.240 nan 0.000 0.446 373 F N 2.038 121.957 119.950 -0.051 0.000 2.493 373 F HA 0.589 5.116 4.527 0.000 0.000 0.329 373 F C -0.345 175.372 175.800 -0.138 0.000 1.126 373 F CA -1.076 56.850 58.000 -0.123 0.000 0.937 373 F CB 2.332 41.248 39.000 -0.140 0.000 1.146 373 F HN 0.405 nan 8.300 nan 0.000 0.442 374 V N 2.638 122.528 119.914 -0.040 0.000 2.334 374 V HA 0.360 4.480 4.120 0.000 0.000 0.281 374 V C -0.925 175.115 176.094 -0.090 0.000 1.016 374 V CA -0.462 61.790 62.300 -0.081 0.000 0.832 374 V CB 1.355 33.112 31.823 -0.110 0.000 0.999 374 V HN 0.639 nan 8.190 nan 0.000 0.439 375 D N 3.942 124.297 120.400 -0.075 0.000 2.363 375 D HA 0.304 4.944 4.640 0.000 0.000 0.258 375 D C -1.324 174.930 176.300 -0.077 0.000 1.259 375 D CA 0.005 53.961 54.000 -0.073 0.000 0.921 375 D CB 1.808 42.572 40.800 -0.060 0.000 1.201 375 D HN 0.366 nan 8.370 nan 0.000 0.524 376 V N 5.495 125.361 119.914 -0.079 0.000 2.447 376 V HA 0.445 4.565 4.120 0.000 0.000 0.292 376 V C -1.842 174.269 176.094 0.029 0.000 1.021 376 V CA -1.999 60.262 62.300 -0.065 0.000 0.850 376 V CB 2.362 34.112 31.823 -0.122 0.000 1.005 376 V HN 0.198 nan 8.190 nan 0.000 0.426 377 P HA 0.211 nan 4.420 nan 0.000 0.219 377 P C 0.713 178.189 177.300 0.294 0.000 1.150 377 P CA 1.876 65.194 63.100 0.364 0.000 0.814 377 P CB 0.453 32.263 31.700 0.183 0.000 0.787 378 G N -1.202 107.602 108.800 0.007 0.000 2.347 378 G HA2 0.176 4.136 3.960 0.000 0.000 0.224 378 G HA3 0.176 4.136 3.960 0.000 0.000 0.224 378 G C -1.724 172.953 174.900 -0.372 0.000 1.318 378 G CA -0.848 44.162 45.100 -0.149 0.000 1.016 378 G HN -0.007 nan 8.290 nan 0.000 0.469 379 F N 1.393 121.358 119.950 0.025 0.000 2.443 379 F HA 0.618 5.145 4.527 0.000 0.000 0.335 379 F C 0.785 176.582 175.800 -0.005 0.000 1.104 379 F CA -0.933 57.070 58.000 0.005 0.000 1.013 379 F CB 1.622 40.621 39.000 -0.001 0.000 1.136 379 F HN 0.540 nan 8.300 nan 0.000 0.470 380 L N 2.275 123.577 121.223 0.132 0.000 2.559 380 L HA 0.345 4.685 4.340 0.000 0.000 0.282 380 L C -2.743 174.171 176.870 0.073 0.000 1.232 380 L CA -1.578 53.306 54.840 0.074 0.000 0.885 380 L CB -1.082 40.993 42.059 0.027 0.000 1.131 380 L HN 0.263 nan 8.230 nan 0.000 0.498 381 P HA 0.645 nan 4.420 nan 0.000 0.274 381 P C -0.124 177.177 177.300 0.002 0.000 1.237 381 P CA -0.042 63.072 63.100 0.022 0.000 0.793 381 P CB 1.243 32.951 31.700 0.012 0.000 0.977 382 G N -0.616 108.173 108.800 -0.019 0.000 2.282 382 G HA2 0.144 4.104 3.960 0.000 0.000 0.274 382 G HA3 0.144 4.104 3.960 0.000 0.000 0.274 382 G C 0.107 174.959 174.900 -0.080 0.000 1.718 382 G CA -0.702 44.372 45.100 -0.043 0.000 0.927 382 G HN 0.227 nan 8.290 nan 0.000 0.733 383 V N 1.554 121.391 119.914 -0.129 0.000 2.719 383 V HA -0.032 4.088 4.120 0.000 0.000 0.252 383 V C 2.705 178.614 176.094 -0.308 0.000 1.065 383 V CA 2.382 64.525 62.300 -0.261 0.000 1.086 383 V CB -0.332 31.298 31.823 -0.320 0.000 0.700 383 V HN 0.906 nan 8.190 nan 0.000 0.467 384 D N 0.149 120.447 120.400 -0.171 0.000 2.097 384 D HA -0.260 4.380 4.640 0.000 0.000 0.195 384 D C 1.921 178.188 176.300 -0.054 0.000 0.989 384 D CA 1.384 55.323 54.000 -0.101 0.000 0.827 384 D CB -0.448 40.318 40.800 -0.057 0.000 0.966 384 D HN 0.400 nan 8.370 nan 0.000 0.456 385 Q N 0.352 120.122 119.800 -0.050 0.000 2.061 385 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 385 Q C 2.175 178.172 176.000 -0.006 0.000 0.984 385 Q CA 1.574 57.364 55.803 -0.023 0.000 0.846 385 Q CB -0.256 28.471 28.738 -0.019 0.000 0.902 385 Q HN 0.429 nan 8.270 nan 0.000 0.421 386 E N 0.130 120.322 120.200 -0.014 0.000 2.006 386 E HA -0.137 4.213 4.350 0.000 0.000 0.192 386 E C 1.775 178.458 176.600 0.138 0.000 0.993 386 E CA 1.143 57.569 56.400 0.043 0.000 0.808 386 E CB -0.169 29.563 29.700 0.053 0.000 0.764 386 E HN 0.503 nan 8.360 nan 0.000 0.449 387 H N -0.555 118.507 119.070 -0.013 0.000 2.518 387 H HA -0.085 4.471 4.556 0.000 0.000 0.292 387 H C 0.610 175.934 175.328 -0.007 0.000 1.068 387 H CA 0.715 56.757 56.048 -0.010 0.000 1.275 387 H CB 0.235 29.993 29.762 -0.007 0.000 1.375 387 H HN 0.173 nan 8.280 nan 0.000 0.563 388 D N -0.744 119.723 120.400 0.113 0.000 2.339 388 D HA 0.085 4.725 4.640 0.000 0.000 0.217 388 D C 1.399 177.723 176.300 0.041 0.000 1.050 388 D CA 0.735 54.772 54.000 0.062 0.000 0.856 388 D CB 0.608 41.433 40.800 0.042 0.000 0.922 388 D HN 0.502 nan 8.370 nan 0.000 0.518 389 G N 1.626 110.449 108.800 0.040 0.000 2.203 389 G HA2 -0.297 3.663 3.960 0.000 0.000 0.231 389 G HA3 -0.297 3.663 3.960 0.000 0.000 0.231 389 G C 0.950 175.853 174.900 0.006 0.000 1.058 389 G CA 0.244 45.356 45.100 0.020 0.000 0.781 389 G HN 0.328 nan 8.290 nan 0.000 0.496 390 I N -0.151 120.419 120.570 -0.001 0.000 2.381 390 I HA -0.203 3.967 4.170 0.000 0.000 0.255 390 I C 2.390 178.483 176.117 -0.040 0.000 1.140 390 I CA 2.328 63.619 61.300 -0.015 0.000 1.404 390 I CB -0.047 37.934 38.000 -0.033 0.000 1.075 390 I HN 0.434 nan 8.210 nan 0.000 0.433 391 I N 0.985 121.526 120.570 -0.048 0.000 2.226 391 I HA -0.253 3.917 4.170 0.000 0.000 0.245 391 I C 2.478 178.579 176.117 -0.028 0.000 1.100 391 I CA 1.941 63.205 61.300 -0.060 0.000 1.374 391 I CB -0.867 37.103 38.000 -0.050 0.000 1.057 391 I HN 0.307 nan 8.210 nan 0.000 0.413 392 R N 0.278 120.771 120.500 -0.011 0.000 2.300 392 R HA 0.190 4.530 4.340 0.000 0.000 0.199 392 R C 1.920 178.225 176.300 0.009 0.000 0.920 392 R CA 0.314 56.414 56.100 0.001 0.000 1.046 392 R CB -0.150 30.148 30.300 -0.003 0.000 0.984 392 R HN 0.256 nan 8.270 nan 0.000 0.493 393 R N 0.291 120.799 120.500 0.013 0.000 2.142 393 R HA 0.130 4.470 4.340 0.000 0.000 0.204 393 R C 1.988 178.320 176.300 0.054 0.000 1.059 393 R CA 0.912 57.031 56.100 0.031 0.000 1.055 393 R CB 0.130 30.451 30.300 0.034 0.000 0.976 393 R HN 0.346 nan 8.270 nan 0.000 0.483 394 G N 0.180 109.009 108.800 0.049 0.000 2.920 394 G HA2 -0.007 3.953 3.960 0.000 0.000 0.208 394 G HA3 -0.007 3.953 3.960 0.000 0.000 0.208 394 G C 1.228 176.184 174.900 0.094 0.000 1.159 394 G CA 0.520 45.674 45.100 0.091 0.000 0.784 394 G HN 0.306 nan 8.290 nan 0.000 0.535 395 A N 1.187 124.048 122.820 0.067 0.000 1.975 395 A HA 0.154 4.474 4.320 0.000 0.000 0.215 395 A C 2.218 179.891 177.584 0.149 0.000 1.170 395 A CA 1.218 53.310 52.037 0.092 0.000 0.656 395 A CB -0.162 18.883 19.000 0.074 0.000 0.821 395 A HN 0.331 nan 8.150 nan 0.000 0.449 396 K N -0.073 120.400 120.400 0.122 0.000 2.089 396 K HA -0.168 4.152 4.320 0.000 0.000 0.210 396 K C 1.729 178.458 176.600 0.215 0.000 1.048 396 K CA 1.540 57.909 56.287 0.135 0.000 0.926 396 K CB -0.480 32.065 32.500 0.074 0.000 0.714 396 K HN 0.447 nan 8.250 nan 0.000 0.448 397 L N 0.817 122.161 121.223 0.201 0.000 2.201 397 L HA -0.110 4.230 4.340 0.000 0.000 0.212 397 L C 2.237 179.261 176.870 0.257 0.000 1.105 397 L CA 0.789 55.779 54.840 0.249 0.000 0.775 397 L CB -0.060 42.113 42.059 0.190 0.000 0.913 397 L HN 0.218 nan 8.230 nan 0.000 0.440 398 I N -1.608 119.075 120.570 0.188 0.000 2.617 398 I HA -0.284 3.886 4.170 0.000 0.000 0.256 398 I C 2.103 178.329 176.117 0.182 0.000 1.167 398 I CA 0.837 62.221 61.300 0.139 0.000 1.469 398 I CB 0.022 38.077 38.000 0.091 0.000 1.098 398 I HN 0.183 nan 8.210 nan 0.000 0.436 399 F N 1.283 121.290 119.950 0.094 0.000 2.219 399 F HA -0.015 4.512 4.527 0.000 0.000 0.294 399 F C 2.432 178.284 175.800 0.086 0.000 1.086 399 F CA 1.138 59.183 58.000 0.075 0.000 1.330 399 F CB -0.302 38.733 39.000 0.058 0.000 1.047 399 F HN -0.030 nan 8.300 nan 0.000 0.495 400 A N -0.520 122.545 122.820 0.408 0.000 1.877 400 A HA -0.217 4.103 4.320 0.000 0.000 0.216 400 A C 2.099 179.766 177.584 0.139 0.000 1.186 400 A CA 1.772 53.966 52.037 0.262 0.000 0.620 400 A CB -1.582 17.541 19.000 0.206 0.000 0.822 400 A HN 0.501 nan 8.150 nan 0.000 0.443 401 Y N -0.112 120.225 120.300 0.062 0.000 2.128 401 Y HA -0.180 4.370 4.550 0.000 0.000 0.284 401 Y C 2.985 178.867 175.900 -0.029 0.000 1.154 401 Y CA 1.372 59.477 58.100 0.009 0.000 1.149 401 Y CB -0.372 38.084 38.460 -0.007 0.000 0.976 401 Y HN 0.345 nan 8.280 nan 0.000 0.505 402 A N 0.600 123.479 122.820 0.098 0.000 1.940 402 A HA -0.261 4.059 4.320 0.000 0.000 0.219 402 A C 1.919 179.452 177.584 -0.085 0.000 1.176 402 A CA 2.059 54.078 52.037 -0.030 0.000 0.631 402 A CB -0.764 18.164 19.000 -0.119 0.000 0.814 402 A HN 0.688 nan 8.150 nan 0.000 0.446 403 E N -0.111 120.031 120.200 -0.097 0.000 2.478 403 E HA 0.438 4.788 4.350 0.000 0.000 0.194 403 E C 0.776 177.352 176.600 -0.040 0.000 1.045 403 E CA 0.232 56.580 56.400 -0.087 0.000 0.868 403 E CB -0.278 29.391 29.700 -0.051 0.000 0.885 403 E HN 0.471 nan 8.360 nan 0.000 0.505 404 A N 1.289 124.084 122.820 -0.041 0.000 2.462 404 A HA 0.262 4.582 4.320 0.000 0.000 0.243 404 A C 1.052 178.606 177.584 -0.049 0.000 1.076 404 A CA 0.364 52.367 52.037 -0.058 0.000 0.773 404 A CB 0.412 19.345 19.000 -0.111 0.000 1.010 404 A HN 0.340 nan 8.150 nan 0.000 0.493 405 T N -0.592 113.935 114.554 -0.045 0.000 3.019 405 T HA 0.161 4.511 4.350 0.000 0.000 0.247 405 T C 0.727 175.408 174.700 -0.031 0.000 0.992 405 T CA 0.436 62.515 62.100 -0.035 0.000 1.036 405 T CB -0.802 68.048 68.868 -0.030 0.000 1.063 405 T HN 0.461 nan 8.240 nan 0.000 0.476 406 V N 4.372 124.266 119.914 -0.034 0.000 3.086 406 V HA 0.036 4.156 4.120 0.000 0.000 0.273 406 V C -2.105 173.972 176.094 -0.028 0.000 1.480 406 V CA -0.306 61.977 62.300 -0.028 0.000 1.481 406 V CB 0.157 31.959 31.823 -0.036 0.000 0.944 406 V HN 0.380 nan 8.190 nan 0.000 0.532 407 P HA 0.304 nan 4.420 nan 0.000 0.271 407 P C -0.877 176.412 177.300 -0.018 0.000 1.216 407 P CA 0.087 63.181 63.100 -0.009 0.000 0.776 407 P CB 0.391 32.094 31.700 0.006 0.000 0.881 408 L N 4.089 125.301 121.223 -0.018 0.000 2.404 408 L HA 0.521 4.861 4.340 0.000 0.000 0.272 408 L C -0.357 176.501 176.870 -0.019 0.000 0.980 408 L CA -0.325 54.501 54.840 -0.023 0.000 0.836 408 L CB 1.301 43.350 42.059 -0.017 0.000 1.238 408 L HN 0.238 nan 8.230 nan 0.000 0.408 409 I N 2.619 123.167 120.570 -0.037 0.000 2.465 409 I HA 0.479 4.649 4.170 0.000 0.000 0.291 409 I C -0.233 175.799 176.117 -0.141 0.000 1.014 409 I CA -0.394 60.868 61.300 -0.063 0.000 1.093 409 I CB 2.521 40.494 38.000 -0.045 0.000 1.267 409 I HN 0.538 nan 8.210 nan 0.000 0.431 410 T N 2.831 117.294 114.554 -0.151 0.000 2.861 410 T HA 0.748 5.098 4.350 0.000 0.000 0.287 410 T C -0.794 173.758 174.700 -0.247 0.000 1.003 410 T CA -0.748 61.216 62.100 -0.226 0.000 0.977 410 T CB 2.024 70.808 68.868 -0.141 0.000 0.996 410 T HN 0.185 nan 8.240 nan 0.000 0.448 411 V N 3.913 123.604 119.914 -0.371 0.000 2.483 411 V HA 0.451 4.571 4.120 0.000 0.000 0.297 411 V C -0.339 175.597 176.094 -0.263 0.000 1.027 411 V CA -0.891 61.249 62.300 -0.267 0.000 0.855 411 V CB 1.579 33.290 31.823 -0.186 0.000 0.995 411 V HN 0.917 nan 8.190 nan 0.000 0.424 412 I N 4.762 125.184 120.570 -0.246 0.000 2.291 412 I HA 0.206 4.376 4.170 0.000 0.000 0.290 412 I C 1.677 177.539 176.117 -0.425 0.000 1.050 412 I CA -0.135 61.019 61.300 -0.242 0.000 1.245 412 I CB 1.735 39.655 38.000 -0.134 0.000 1.405 412 I HN 0.845 nan 8.210 nan 0.000 0.478 413 T N 3.072 117.313 114.554 -0.520 0.000 2.732 413 T HA -0.098 4.252 4.350 0.000 0.000 0.261 413 T C 1.682 176.222 174.700 -0.267 0.000 1.040 413 T CA 1.050 62.678 62.100 -0.787 0.000 1.145 413 T CB 0.219 68.701 68.868 -0.643 0.000 0.866 413 T HN 0.599 nan 8.240 nan 0.000 0.427 414 R N 0.019 120.448 120.500 -0.119 0.000 3.255 414 R HA 0.430 4.770 4.340 0.000 0.000 0.151 414 R C -0.525 175.708 176.300 -0.111 0.000 1.600 414 R CA -0.331 55.743 56.100 -0.043 0.000 1.255 414 R CB 0.573 30.915 30.300 0.069 0.000 1.317 414 R HN 0.017 nan 8.270 nan 0.000 0.467 415 K N 0.736 121.060 120.400 -0.128 0.000 2.221 415 K HA 0.587 4.907 4.320 0.000 0.000 0.258 415 K C -1.873 174.595 176.600 -0.221 0.000 0.944 415 K CA -0.627 55.511 56.287 -0.249 0.000 0.823 415 K CB 2.049 34.395 32.500 -0.256 0.000 1.113 415 K HN 0.362 nan 8.250 nan 0.000 0.431 416 A N 4.632 127.281 122.820 -0.284 0.000 2.605 416 A HA 0.566 4.886 4.320 0.000 0.000 0.293 416 A C -1.545 175.966 177.584 -0.123 0.000 1.216 416 A CA -0.583 51.384 52.037 -0.116 0.000 0.742 416 A CB -0.089 18.947 19.000 0.060 0.000 1.170 416 A HN 0.476 nan 8.150 nan 0.000 0.443 417 F N 1.745 121.714 119.950 0.030 0.000 2.421 417 F HA 0.588 5.115 4.527 0.000 0.000 0.337 417 F C 1.461 177.311 175.800 0.083 0.000 1.105 417 F CA 0.621 58.643 58.000 0.038 0.000 1.049 417 F CB 1.690 40.703 39.000 0.022 0.000 1.139 417 F HN 1.004 nan 8.300 nan 0.000 0.479 418 G N 2.639 111.633 108.800 0.324 0.000 2.698 418 G HA2 -0.378 3.582 3.960 0.000 0.000 0.346 418 G HA3 -0.378 3.582 3.960 0.000 0.000 0.346 418 G C 1.495 176.558 174.900 0.272 0.000 1.287 418 G CA 0.685 45.932 45.100 0.245 0.000 0.990 418 G HN 1.187 nan 8.290 nan 0.000 0.545 419 G N 0.093 109.075 108.800 0.303 0.000 2.513 419 G HA2 0.080 4.040 3.960 0.000 0.000 0.219 419 G HA3 0.080 4.040 3.960 0.000 0.000 0.219 419 G C 2.186 177.298 174.900 0.353 0.000 1.160 419 G CA 3.271 48.584 45.100 0.355 0.000 0.767 419 G HN 1.834 nan 8.290 nan 0.000 0.571 420 A N -0.121 122.859 122.820 0.267 0.000 1.972 420 A HA -0.011 4.309 4.320 0.000 0.000 0.219 420 A C 2.136 179.731 177.584 0.017 0.000 1.169 420 A CA 1.732 53.744 52.037 -0.041 0.000 0.635 420 A CB -0.631 18.186 19.000 -0.305 0.000 0.810 420 A HN 0.577 nan 8.150 nan 0.000 0.446 421 Y N 1.493 121.792 120.300 -0.001 0.000 2.081 421 Y HA -0.329 4.221 4.550 0.000 0.000 0.280 421 Y C 1.995 177.875 175.900 -0.034 0.000 1.163 421 Y CA 2.352 60.438 58.100 -0.024 0.000 1.135 421 Y CB -0.843 37.624 38.460 0.011 0.000 0.970 421 Y HN 0.440 nan 8.280 nan 0.000 0.498 422 N N -0.269 118.315 118.700 -0.194 0.000 2.058 422 N HA -0.203 4.537 4.740 0.000 0.000 0.191 422 N C 1.780 177.128 175.510 -0.269 0.000 1.037 422 N CA 2.339 55.214 53.050 -0.293 0.000 0.848 422 N CB -0.452 37.995 38.487 -0.066 0.000 1.021 422 N HN 0.236 nan 8.380 nan 0.000 0.422 423 V N 0.755 120.589 119.914 -0.134 0.000 2.439 423 V HA -0.197 3.923 4.120 0.000 0.000 0.253 423 V C 1.145 176.996 176.094 -0.405 0.000 1.074 423 V CA 1.227 63.434 62.300 -0.155 0.000 1.076 423 V CB -0.442 31.383 31.823 0.004 0.000 0.664 423 V HN 0.434 nan 8.190 nan 0.000 0.461 424 M N 0.500 119.861 119.600 -0.398 0.000 3.652 424 M HA 0.360 4.840 4.480 0.000 0.000 0.208 424 M C 1.332 177.314 176.300 -0.531 0.000 1.307 424 M CA 0.286 55.313 55.300 -0.454 0.000 1.524 424 M CB -0.857 31.590 32.600 -0.255 0.000 1.067 424 M HN 0.486 nan 8.290 nan 0.000 0.590 425 G N 1.130 109.429 108.800 -0.836 0.000 2.179 425 G HA2 -0.261 3.699 3.960 0.000 0.000 0.257 425 G HA3 -0.261 3.699 3.960 0.000 0.000 0.257 425 G C 0.464 175.214 174.900 -0.250 0.000 1.010 425 G CA 0.577 45.427 45.100 -0.417 0.000 0.736 425 G HN 0.726 nan 8.290 nan 0.000 0.513 426 S N -0.970 114.495 115.700 -0.392 0.000 2.553 426 S HA 0.146 4.616 4.470 0.000 0.000 0.271 426 S C 1.589 176.021 174.600 -0.280 0.000 1.362 426 S CA 1.006 58.942 58.200 -0.441 0.000 1.010 426 S CB 1.028 63.821 63.200 -0.678 0.000 0.865 426 S HN 0.686 nan 8.310 nan 0.000 0.543 427 K N 0.603 120.793 120.400 -0.351 0.000 2.103 427 K HA -0.179 4.141 4.320 0.000 0.000 0.207 427 K C 1.867 178.250 176.600 -0.362 0.000 1.048 427 K CA 1.807 57.879 56.287 -0.358 0.000 0.930 427 K CB -0.357 31.890 32.500 -0.422 0.000 0.716 427 K HN 0.802 nan 8.250 nan 0.000 0.444 428 H N -0.415 118.573 119.070 -0.137 0.000 2.491 428 H HA -0.070 4.486 4.556 0.000 0.000 0.290 428 H C 1.326 176.596 175.328 -0.097 0.000 1.050 428 H CA 0.845 56.818 56.048 -0.125 0.000 1.309 428 H CB 0.182 29.847 29.762 -0.162 0.000 1.392 428 H HN 0.149 nan 8.280 nan 0.000 0.554 429 L N -0.188 121.020 121.223 -0.026 0.000 2.591 429 L HA 0.162 4.502 4.340 0.000 0.000 0.228 429 L C 1.554 178.419 176.870 -0.009 0.000 1.133 429 L CA 0.955 55.786 54.840 -0.015 0.000 0.880 429 L CB -0.058 41.996 42.059 -0.009 0.000 1.033 429 L HN 0.483 nan 8.230 nan 0.000 0.450 430 G N -1.549 107.231 108.800 -0.033 0.000 2.138 430 G HA2 -0.120 3.840 3.960 0.000 0.000 0.193 430 G HA3 -0.120 3.840 3.960 0.000 0.000 0.193 430 G C 0.428 175.314 174.900 -0.023 0.000 0.998 430 G CA -0.149 44.935 45.100 -0.028 0.000 0.668 430 G HN 0.573 nan 8.290 nan 0.000 0.516 431 A N 0.042 122.844 122.820 -0.030 0.000 2.407 431 A HA 0.597 4.917 4.320 0.000 0.000 0.248 431 A C 1.154 178.719 177.584 -0.032 0.000 1.082 431 A CA 0.645 52.669 52.037 -0.021 0.000 0.785 431 A CB 0.396 19.382 19.000 -0.023 0.000 1.020 431 A HN 0.230 nan 8.150 nan 0.000 0.489 432 D N 0.160 120.548 120.400 -0.019 0.000 2.216 432 D HA 0.070 4.710 4.640 0.000 0.000 0.208 432 D C -0.477 175.819 176.300 -0.005 0.000 0.960 432 D CA 0.970 54.963 54.000 -0.011 0.000 0.861 432 D CB 0.179 40.977 40.800 -0.003 0.000 0.985 432 D HN 0.230 nan 8.370 nan 0.000 0.493 433 L N 1.599 122.817 121.223 -0.008 0.000 2.446 433 L HA 0.300 4.640 4.340 0.000 0.000 0.268 433 L C -1.315 175.541 176.870 -0.024 0.000 0.975 433 L CA -0.566 54.274 54.840 0.001 0.000 0.848 433 L CB 1.572 43.647 42.059 0.026 0.000 1.225 433 L HN -0.260 nan 8.230 nan 0.000 0.410 434 N N 4.521 123.205 118.700 -0.026 0.000 2.417 434 N HA 0.811 5.551 4.740 0.000 0.000 0.274 434 N C -1.227 174.263 175.510 -0.034 0.000 0.987 434 N CA -0.340 52.685 53.050 -0.041 0.000 0.912 434 N CB 1.788 40.251 38.487 -0.040 0.000 1.177 434 N HN 0.370 nan 8.380 nan 0.000 0.490 435 L N 0.853 122.044 121.223 -0.054 0.000 2.354 435 L HA 0.964 5.304 4.340 0.000 0.000 0.264 435 L C -0.548 176.301 176.870 -0.035 0.000 1.008 435 L CA -1.172 53.638 54.840 -0.050 0.000 0.819 435 L CB 2.037 44.047 42.059 -0.083 0.000 1.339 435 L HN 0.490 nan 8.230 nan 0.000 0.420 436 A N 0.471 123.292 122.820 0.001 0.000 2.422 436 A HA 0.737 5.057 4.320 0.000 0.000 0.302 436 A C -1.547 176.132 177.584 0.159 0.000 1.041 436 A CA -0.512 51.526 52.037 0.001 0.000 0.708 436 A CB 0.910 19.878 19.000 -0.053 0.000 1.257 436 A HN 0.521 nan 8.150 nan 0.000 0.414 437 W N 1.601 122.855 121.300 -0.076 0.000 1.992 437 W HA 0.390 5.050 4.660 0.000 0.000 0.360 437 W C -1.925 174.527 176.519 -0.112 0.000 1.369 437 W CA -1.534 55.768 57.345 -0.072 0.000 1.403 437 W CB -0.480 28.950 29.460 -0.050 0.000 1.215 437 W HN 0.475 nan 8.180 nan 0.000 0.643 438 P HA -0.092 nan 4.420 nan 0.000 0.229 438 P C 1.277 178.594 177.300 0.028 0.000 1.160 438 P CA 1.900 65.019 63.100 0.032 0.000 0.777 438 P CB -0.034 31.709 31.700 0.071 0.000 0.814 439 T N -3.842 110.771 114.554 0.098 0.000 3.113 439 T HA 0.283 4.633 4.350 0.000 0.000 0.256 439 T C 0.990 175.690 174.700 0.001 0.000 1.131 439 T CA -0.154 61.983 62.100 0.062 0.000 1.074 439 T CB -0.645 68.287 68.868 0.106 0.000 0.944 439 T HN 0.013 nan 8.240 nan 0.000 0.516 440 A N 1.723 124.528 122.820 -0.025 0.000 2.520 440 A HA 0.344 4.664 4.320 0.000 0.000 0.245 440 A C 0.143 177.642 177.584 -0.142 0.000 1.072 440 A CA -0.222 51.758 52.037 -0.096 0.000 0.761 440 A CB 0.002 18.939 19.000 -0.105 0.000 1.004 440 A HN 0.610 nan 8.150 nan 0.000 0.499 441 Q N 1.258 120.950 119.800 -0.181 0.000 2.357 441 Q HA 0.504 4.844 4.340 0.000 0.000 0.266 441 Q C -1.003 174.837 176.000 -0.268 0.000 1.021 441 Q CA -0.201 55.466 55.803 -0.228 0.000 0.784 441 Q CB 1.711 30.279 28.738 -0.284 0.000 1.243 441 Q HN 0.754 nan 8.270 nan 0.000 0.465 442 I N -0.498 119.946 120.570 -0.210 0.000 2.502 442 I HA 0.849 5.019 4.170 0.000 0.000 0.276 442 I C -0.586 175.420 176.117 -0.185 0.000 1.057 442 I CA -0.557 60.615 61.300 -0.214 0.000 1.163 442 I CB 1.120 39.003 38.000 -0.195 0.000 1.288 442 I HN 0.438 nan 8.210 nan 0.000 0.479 443 A N 4.486 127.231 122.820 -0.123 0.000 2.483 443 A HA 0.775 5.095 4.320 0.000 0.000 0.286 443 A C 0.674 178.326 177.584 0.113 0.000 1.207 443 A CA -0.536 51.511 52.037 0.017 0.000 0.764 443 A CB 1.401 20.474 19.000 0.120 0.000 1.341 443 A HN 0.407 nan 8.150 nan 0.000 0.428 444 V N -0.630 119.370 119.914 0.143 0.000 2.788 444 V HA 0.158 4.278 4.120 0.000 0.000 0.251 444 V C 0.718 176.925 176.094 0.190 0.000 1.068 444 V CA 2.069 64.451 62.300 0.137 0.000 1.090 444 V CB -1.803 30.076 31.823 0.093 0.000 0.710 444 V HN 0.882 nan 8.190 nan 0.000 0.467 445 M N -2.234 117.518 119.600 0.253 0.000 3.069 445 M HA 0.630 5.110 4.480 0.000 0.000 0.274 445 M C -0.030 176.233 176.300 -0.062 0.000 1.146 445 M CA -0.423 54.903 55.300 0.043 0.000 0.807 445 M CB 0.945 33.530 32.600 -0.024 0.000 1.621 445 M HN -0.003 nan 8.290 nan 0.000 0.521 446 G N 0.595 109.032 108.800 -0.605 0.000 2.238 446 G HA2 0.303 4.263 3.960 0.000 0.000 0.234 446 G HA3 0.303 4.263 3.960 0.000 0.000 0.234 446 G C 0.752 175.702 174.900 0.082 0.000 1.181 446 G CA 0.169 45.011 45.100 -0.429 0.000 0.871 446 G HN 1.173 nan 8.290 nan 0.000 0.490 447 A N 1.498 124.476 122.820 0.263 0.000 2.247 447 A HA 0.111 4.431 4.320 0.000 0.000 0.205 447 A C 1.654 179.370 177.584 0.220 0.000 1.261 447 A CA 1.582 53.841 52.037 0.371 0.000 0.853 447 A CB -0.139 19.054 19.000 0.321 0.000 0.793 447 A HN 0.846 nan 8.150 nan 0.000 0.487 448 Q N -2.540 117.313 119.800 0.088 0.000 2.546 448 Q HA 0.075 4.415 4.340 0.000 0.000 0.226 448 Q C 1.690 177.674 176.000 -0.027 0.000 0.769 448 Q CA 0.711 56.528 55.803 0.024 0.000 0.954 448 Q CB -0.313 28.438 28.738 0.022 0.000 1.319 448 Q HN 0.423 nan 8.270 nan 0.000 0.534 449 G N 0.768 109.541 108.800 -0.045 0.000 2.598 449 G HA2 0.065 4.025 3.960 0.000 0.000 0.215 449 G HA3 0.065 4.025 3.960 0.000 0.000 0.215 449 G C 1.033 175.891 174.900 -0.071 0.000 1.131 449 G CA 0.833 45.898 45.100 -0.059 0.000 0.785 449 G HN 0.423 nan 8.290 nan 0.000 0.539 450 A N 0.884 123.655 122.820 -0.082 0.000 1.903 450 A HA 0.206 4.526 4.320 0.000 0.000 0.217 450 A C 2.671 180.088 177.584 -0.277 0.000 1.387 450 A CA 2.080 54.035 52.037 -0.137 0.000 0.604 450 A CB -1.101 17.869 19.000 -0.050 0.000 1.043 450 A HN 0.790 nan 8.150 nan 0.000 0.481 451 V N 1.532 121.145 119.914 -0.502 0.000 2.277 451 V HA -0.468 3.652 4.120 0.000 0.000 0.261 451 V C 2.080 178.129 176.094 -0.075 0.000 1.091 451 V CA 3.268 65.348 62.300 -0.366 0.000 1.090 451 V CB -2.317 29.378 31.823 -0.212 0.000 0.704 451 V HN 0.889 nan 8.190 nan 0.000 0.455 452 N N 3.106 121.775 118.700 -0.051 0.000 2.028 452 N HA -0.195 4.545 4.740 0.000 0.000 0.194 452 N C 1.847 177.359 175.510 0.004 0.000 1.050 452 N CA 2.375 55.431 53.050 0.010 0.000 0.848 452 N CB -0.998 37.483 38.487 -0.010 0.000 1.038 452 N HN 0.705 nan 8.380 nan 0.000 0.423 453 I N -1.094 119.450 120.570 -0.042 0.000 2.502 453 I HA -0.139 4.031 4.170 0.000 0.000 0.258 453 I C 1.842 177.914 176.117 -0.076 0.000 1.172 453 I CA 1.231 62.504 61.300 -0.046 0.000 1.430 453 I CB -0.447 37.524 38.000 -0.049 0.000 1.086 453 I HN 0.236 nan 8.210 nan 0.000 0.440 454 L N 0.656 121.782 121.223 -0.163 0.000 1.994 454 L HA -0.151 4.189 4.340 0.000 0.000 0.208 454 L C 1.312 178.023 176.870 -0.265 0.000 1.071 454 L CA 1.695 56.342 54.840 -0.322 0.000 0.745 454 L CB -0.842 40.814 42.059 -0.672 0.000 0.892 454 L HN 0.575 nan 8.230 nan 0.000 0.431 455 H N -2.855 116.178 119.070 -0.062 0.000 2.676 455 H HA 0.268 4.824 4.556 0.000 0.000 0.238 455 H C 1.009 176.316 175.328 -0.036 0.000 1.276 455 H CA -0.858 55.166 56.048 -0.040 0.000 0.983 455 H CB -0.388 29.353 29.762 -0.034 0.000 2.000 455 H HN -0.081 nan 8.280 nan 0.000 0.584 456 R N 1.258 121.830 120.500 0.119 0.000 2.249 456 R HA -0.070 4.270 4.340 0.000 0.000 0.230 456 R C 1.185 177.506 176.300 0.034 0.000 1.121 456 R CA 0.742 56.875 56.100 0.055 0.000 0.997 456 R CB -0.115 30.200 30.300 0.026 0.000 0.867 456 R HN 0.134 nan 8.270 nan 0.000 0.465 457 R N -0.718 119.809 120.500 0.045 0.000 2.823 457 R HA 0.095 4.435 4.340 0.000 0.000 0.250 457 R C 0.178 176.491 176.300 0.022 0.000 1.332 457 R CA 0.772 56.889 56.100 0.028 0.000 1.259 457 R CB -0.671 29.646 30.300 0.029 0.000 1.225 457 R HN 0.186 nan 8.270 nan 0.000 0.545 458 T N -1.909 112.649 114.554 0.007 0.000 3.123 458 T HA 0.094 4.444 4.350 0.000 0.000 0.259 458 T C 1.108 175.783 174.700 -0.042 0.000 0.871 458 T CA 0.466 62.551 62.100 -0.025 0.000 0.857 458 T CB -0.074 68.755 68.868 -0.064 0.000 1.267 458 T HN 0.265 nan 8.240 nan 0.000 0.556 459 I N 1.223 121.772 120.570 -0.035 0.000 2.206 459 I HA 0.362 4.532 4.170 0.000 0.000 0.239 459 I C 2.524 178.629 176.117 -0.020 0.000 1.078 459 I CA 1.509 62.789 61.300 -0.033 0.000 1.367 459 I CB -1.008 36.977 38.000 -0.025 0.000 1.078 459 I HN 0.105 nan 8.210 nan 0.000 0.413 460 A N 0.416 123.229 122.820 -0.012 0.000 1.824 460 A HA -0.095 4.225 4.320 0.000 0.000 0.215 460 A C 1.002 178.581 177.584 -0.008 0.000 1.209 460 A CA 1.786 53.818 52.037 -0.008 0.000 0.614 460 A CB -1.236 17.761 19.000 -0.004 0.000 0.852 460 A HN 0.546 nan 8.150 nan 0.000 0.447 461 D N -2.938 117.458 120.400 -0.006 0.000 2.383 461 D HA 0.504 5.144 4.640 0.000 0.000 0.248 461 D C 0.728 177.022 176.300 -0.010 0.000 1.170 461 D CA 1.106 55.102 54.000 -0.006 0.000 0.977 461 D CB 0.639 41.438 40.800 -0.002 0.000 1.120 461 D HN 0.855 nan 8.370 nan 0.000 0.481 462 A N -0.114 122.701 122.820 -0.008 0.000 2.774 462 A HA -0.033 4.287 4.320 0.000 0.000 0.290 462 A C 0.721 178.295 177.584 -0.016 0.000 1.484 462 A CA 1.351 53.382 52.037 -0.011 0.000 0.863 462 A CB -2.061 16.933 19.000 -0.010 0.000 0.989 462 A HN 0.584 nan 8.150 nan 0.000 0.554 463 G N -1.626 107.165 108.800 -0.016 0.000 2.519 463 G HA2 0.562 4.522 3.960 0.000 0.000 0.307 463 G HA3 0.562 4.522 3.960 0.000 0.000 0.307 463 G C -0.632 174.259 174.900 -0.015 0.000 1.266 463 G CA -0.145 44.944 45.100 -0.019 0.000 0.970 463 G HN 0.138 nan 8.290 nan 0.000 0.481 464 D N 1.214 121.604 120.400 -0.016 0.000 3.123 464 D HA 0.207 4.847 4.640 0.000 0.000 0.305 464 D C 0.142 176.435 176.300 -0.011 0.000 1.373 464 D CA 0.249 54.242 54.000 -0.012 0.000 0.889 464 D CB 0.215 41.008 40.800 -0.012 0.000 1.070 464 D HN 0.547 nan 8.370 nan 0.000 0.494 465 D N 0.386 120.779 120.400 -0.011 0.000 9.024 465 D HA -0.223 4.417 4.640 0.000 0.000 0.279 465 D C 1.109 177.401 176.300 -0.013 0.000 2.512 465 D CA 0.483 54.477 54.000 -0.010 0.000 2.322 465 D CB 0.297 41.092 40.800 -0.008 0.000 0.967 465 D HN 0.226 nan 8.370 nan 0.000 0.684 466 A N 5.079 127.891 122.820 -0.013 0.000 1.891 466 A HA -0.310 4.010 4.320 0.000 0.000 0.221 466 A C 1.463 179.038 177.584 -0.015 0.000 1.394 466 A CA 2.919 54.946 52.037 -0.016 0.000 0.730 466 A CB -0.493 18.499 19.000 -0.013 0.000 0.845 466 A HN 0.924 nan 8.150 nan 0.000 0.471 467 E N -2.686 117.509 120.200 -0.010 0.000 3.538 467 E HA -0.411 3.939 4.350 0.000 0.000 0.425 467 E C 1.651 178.247 176.600 -0.007 0.000 1.612 467 E CA 1.648 58.044 56.400 -0.006 0.000 1.581 467 E CB -1.701 27.995 29.700 -0.005 0.000 1.518 467 E HN 1.116 nan 8.360 nan 0.000 0.424 468 A N 0.403 123.219 122.820 -0.006 0.000 2.070 468 A HA -0.165 4.155 4.320 0.000 0.000 0.220 468 A C 2.276 179.852 177.584 -0.013 0.000 1.159 468 A CA 3.230 55.264 52.037 -0.005 0.000 0.656 468 A CB -0.937 18.061 19.000 -0.003 0.000 0.800 468 A HN 0.675 nan 8.150 nan 0.000 0.453 469 T N -1.390 113.151 114.554 -0.022 0.000 2.652 469 T HA -0.253 4.097 4.350 0.000 0.000 0.267 469 T C 1.984 176.655 174.700 -0.048 0.000 1.039 469 T CA 1.715 63.791 62.100 -0.040 0.000 1.153 469 T CB -0.338 68.502 68.868 -0.047 0.000 0.863 469 T HN 0.380 nan 8.240 nan 0.000 0.428 470 R N 1.835 122.314 120.500 -0.035 0.000 2.148 470 R HA 0.263 4.603 4.340 0.000 0.000 0.227 470 R C 2.278 178.572 176.300 -0.009 0.000 1.103 470 R CA 1.370 57.453 56.100 -0.028 0.000 0.983 470 R CB -0.894 29.395 30.300 -0.017 0.000 0.874 470 R HN 0.581 nan 8.270 nan 0.000 0.451 471 A N -0.368 122.451 122.820 -0.001 0.000 2.169 471 A HA 0.104 4.424 4.320 0.000 0.000 0.210 471 A C 1.887 179.485 177.584 0.023 0.000 1.168 471 A CA 0.576 52.623 52.037 0.016 0.000 0.813 471 A CB -0.103 18.906 19.000 0.015 0.000 0.861 471 A HN 0.335 nan 8.150 nan 0.000 0.481 472 R N -0.949 119.556 120.500 0.009 0.000 2.189 472 R HA 0.195 4.535 4.340 0.000 0.000 0.203 472 R C 1.384 177.695 176.300 0.019 0.000 1.012 472 R CA 0.716 56.825 56.100 0.014 0.000 1.015 472 R CB -0.650 29.651 30.300 0.002 0.000 0.938 472 R HN 0.203 nan 8.270 nan 0.000 0.472 473 L N 1.195 122.412 121.223 -0.010 0.000 1.994 473 L HA -0.085 4.255 4.340 0.000 0.000 0.208 473 L C 2.178 179.105 176.870 0.095 0.000 1.071 473 L CA 1.579 56.411 54.840 -0.013 0.000 0.745 473 L CB -0.993 40.989 42.059 -0.130 0.000 0.892 473 L HN 0.255 nan 8.230 nan 0.000 0.431 474 I N -0.794 119.831 120.570 0.092 0.000 2.181 474 I HA -0.387 3.783 4.170 0.000 0.000 0.247 474 I C 2.540 178.782 176.117 0.209 0.000 1.081 474 I CA 1.415 62.817 61.300 0.170 0.000 1.340 474 I CB -0.908 37.162 38.000 0.117 0.000 1.036 474 I HN 0.377 nan 8.210 nan 0.000 0.417 475 Q N 1.355 121.233 119.800 0.129 0.000 1.975 475 Q HA -0.216 4.124 4.340 0.000 0.000 0.205 475 Q C 2.047 178.114 176.000 0.111 0.000 0.990 475 Q CA 2.126 57.991 55.803 0.103 0.000 0.845 475 Q CB -0.418 28.360 28.738 0.066 0.000 0.913 475 Q HN 0.648 nan 8.270 nan 0.000 0.420 476 E N -0.741 119.527 120.200 0.113 0.000 2.511 476 E HA -0.153 4.197 4.350 0.000 0.000 0.196 476 E C 1.329 178.020 176.600 0.152 0.000 1.066 476 E CA 0.361 56.822 56.400 0.103 0.000 0.871 476 E CB -0.315 29.434 29.700 0.082 0.000 0.863 476 E HN 0.594 nan 8.360 nan 0.000 0.520 477 Y N 1.308 121.647 120.300 0.066 0.000 2.284 477 Y HA 0.117 4.667 4.550 0.000 0.000 0.293 477 Y C 2.319 178.260 175.900 0.067 0.000 1.140 477 Y CA 1.270 59.416 58.100 0.076 0.000 1.153 477 Y CB 0.061 38.581 38.460 0.101 0.000 1.114 477 Y HN 0.023 nan 8.280 nan 0.000 0.521 478 E N 0.143 120.394 120.200 0.085 0.000 2.160 478 E HA -0.232 4.118 4.350 0.000 0.000 0.195 478 E C 1.163 177.739 176.600 -0.041 0.000 0.991 478 E CA 1.754 58.147 56.400 -0.013 0.000 0.810 478 E CB -0.052 29.725 29.700 0.127 0.000 0.742 478 E HN 0.558 nan 8.360 nan 0.000 0.466 479 D N -0.235 120.166 120.400 0.003 0.000 2.103 479 D HA -0.053 4.587 4.640 0.000 0.000 0.199 479 D C 1.573 177.863 176.300 -0.016 0.000 0.978 479 D CA 1.430 55.434 54.000 0.007 0.000 0.829 479 D CB -0.154 40.663 40.800 0.029 0.000 0.981 479 D HN 0.249 nan 8.370 nan 0.000 0.464 480 A N -0.734 122.066 122.820 -0.034 0.000 2.208 480 A HA 0.117 4.437 4.320 0.000 0.000 0.209 480 A C 1.410 178.943 177.584 -0.084 0.000 1.161 480 A CA 0.676 52.692 52.037 -0.035 0.000 0.782 480 A CB 0.158 19.156 19.000 -0.004 0.000 0.816 480 A HN 0.171 nan 8.150 nan 0.000 0.477 481 L N -1.890 119.222 121.223 -0.185 0.000 3.316 481 L HA 0.302 4.642 4.340 0.000 0.000 0.300 481 L C 0.172 176.915 176.870 -0.212 0.000 1.128 481 L CA 0.381 55.083 54.840 -0.231 0.000 1.111 481 L CB 0.352 42.176 42.059 -0.391 0.000 1.687 481 L HN 0.128 nan 8.230 nan 0.000 0.594 482 L N 2.595 123.699 121.223 -0.200 0.000 2.533 482 L HA 0.244 4.584 4.340 0.000 0.000 0.239 482 L C -0.344 176.472 176.870 -0.090 0.000 1.376 482 L CA 0.403 55.166 54.840 -0.129 0.000 1.240 482 L CB -1.964 40.050 42.059 -0.076 0.000 1.487 482 L HN 0.478 nan 8.230 nan 0.000 0.419 483 N N -0.325 118.317 118.700 -0.097 0.000 2.972 483 N HA 0.558 5.298 4.740 0.000 0.000 0.262 483 N C -2.609 172.788 175.510 -0.188 0.000 1.478 483 N CA -1.210 51.776 53.050 -0.107 0.000 0.841 483 N CB 0.970 39.476 38.487 0.031 0.000 1.512 483 N HN -0.235 nan 8.380 nan 0.000 0.548 484 P HA 0.148 nan 4.420 nan 0.000 0.268 484 P C -0.226 176.881 177.300 -0.321 0.000 1.329 484 P CA 0.395 63.286 63.100 -0.348 0.000 0.899 484 P CB -0.048 31.407 31.700 -0.408 0.000 1.378 485 Y N 0.603 120.882 120.300 -0.035 0.000 2.519 485 Y HA -0.061 4.489 4.550 0.000 0.000 0.287 485 Y C 2.551 178.419 175.900 -0.054 0.000 1.128 485 Y CA 1.303 59.382 58.100 -0.035 0.000 1.282 485 Y CB -1.413 37.028 38.460 -0.031 0.000 1.027 485 Y HN 0.017 nan 8.280 nan 0.000 0.551 486 T N -1.466 113.114 114.554 0.043 0.000 2.614 486 T HA -0.262 4.088 4.350 0.000 0.000 0.263 486 T C 2.377 177.025 174.700 -0.086 0.000 1.055 486 T CA 1.247 63.332 62.100 -0.025 0.000 1.162 486 T CB -1.020 67.819 68.868 -0.049 0.000 0.863 486 T HN 0.275 nan 8.240 nan 0.000 0.414 487 A N 2.528 125.301 122.820 -0.079 0.000 1.896 487 A HA -0.031 4.289 4.320 0.000 0.000 0.220 487 A C 2.853 180.385 177.584 -0.086 0.000 1.206 487 A CA 2.945 54.936 52.037 -0.077 0.000 0.647 487 A CB -1.609 17.433 19.000 0.071 0.000 0.828 487 A HN 0.839 nan 8.150 nan 0.000 0.455 488 A N -0.423 122.389 122.820 -0.014 0.000 1.948 488 A HA -0.243 4.077 4.320 0.000 0.000 0.220 488 A C 1.865 179.444 177.584 -0.008 0.000 1.177 488 A CA 1.881 53.933 52.037 0.025 0.000 0.636 488 A CB -0.662 18.404 19.000 0.111 0.000 0.815 488 A HN 0.710 nan 8.150 nan 0.000 0.449 489 E N -0.768 119.411 120.200 -0.035 0.000 2.153 489 E HA -0.163 4.187 4.350 0.000 0.000 0.194 489 E C 1.796 178.331 176.600 -0.107 0.000 0.988 489 E CA 1.074 57.440 56.400 -0.056 0.000 0.811 489 E CB -0.123 29.541 29.700 -0.060 0.000 0.746 489 E HN 0.551 nan 8.360 nan 0.000 0.466 490 R N -0.720 119.647 120.500 -0.221 0.000 2.393 490 R HA 0.124 4.464 4.340 0.000 0.000 0.244 490 R C 0.979 177.162 176.300 -0.195 0.000 0.920 490 R CA 0.442 56.331 56.100 -0.352 0.000 1.076 490 R CB 0.897 30.644 30.300 -0.920 0.000 1.119 490 R HN 0.232 nan 8.270 nan 0.000 0.524 491 G N 0.807 109.571 108.800 -0.060 0.000 2.196 491 G HA2 -0.351 3.609 3.960 0.000 0.000 0.268 491 G HA3 -0.351 3.609 3.960 0.000 0.000 0.268 491 G C 0.664 175.676 174.900 0.187 0.000 0.975 491 G CA 0.486 45.623 45.100 0.061 0.000 0.648 491 G HN 0.530 nan 8.290 nan 0.000 0.538 492 Y N -0.982 119.353 120.300 0.057 0.000 2.403 492 Y HA 0.146 4.696 4.550 0.000 0.000 0.291 492 Y C 1.519 177.435 175.900 0.028 0.000 1.143 492 Y CA 0.726 58.865 58.100 0.064 0.000 1.257 492 Y CB 0.263 38.862 38.460 0.231 0.000 0.984 492 Y HN 0.228 nan 8.280 nan 0.000 0.550 493 V N 0.733 120.756 119.914 0.182 0.000 2.588 493 V HA 0.038 4.158 4.120 0.000 0.000 0.304 493 V C 0.044 176.171 176.094 0.055 0.000 1.042 493 V CA -0.770 61.584 62.300 0.090 0.000 0.877 493 V CB 1.799 33.662 31.823 0.066 0.000 0.996 493 V HN 0.154 nan 8.190 nan 0.000 0.425 494 D N 3.604 124.025 120.400 0.033 0.000 2.178 494 D HA 0.085 4.725 4.640 0.000 0.000 0.201 494 D C 0.515 176.836 176.300 0.035 0.000 0.980 494 D CA 1.518 55.539 54.000 0.034 0.000 0.842 494 D CB 0.623 41.441 40.800 0.030 0.000 0.948 494 D HN 0.670 nan 8.370 nan 0.000 0.472 495 A N -0.450 122.378 122.820 0.014 0.000 2.583 495 A HA 0.442 4.762 4.320 0.000 0.000 0.292 495 A C -1.363 176.218 177.584 -0.005 0.000 1.045 495 A CA -0.776 51.270 52.037 0.015 0.000 0.672 495 A CB 1.126 20.133 19.000 0.010 0.000 1.283 495 A HN -0.111 nan 8.150 nan 0.000 0.419 496 V N 1.000 120.934 119.914 0.033 0.000 2.370 496 V HA 0.720 4.840 4.120 0.000 0.000 0.279 496 V C 0.024 176.140 176.094 0.037 0.000 1.029 496 V CA -0.310 62.009 62.300 0.032 0.000 0.870 496 V CB 0.456 32.327 31.823 0.080 0.000 0.984 496 V HN 1.014 nan 8.190 nan 0.000 0.451 497 I N 2.201 122.786 120.570 0.025 0.000 2.689 497 I HA 0.679 4.849 4.170 0.000 0.000 0.299 497 I C 0.005 176.094 176.117 -0.046 0.000 1.059 497 I CA -1.143 60.154 61.300 -0.005 0.000 1.055 497 I CB 2.237 40.179 38.000 -0.097 0.000 1.243 497 I HN 0.795 nan 8.210 nan 0.000 0.425 498 M N 4.471 124.018 119.600 -0.088 0.000 2.219 498 M HA 0.379 4.859 4.480 0.000 0.000 0.353 498 M C -2.018 174.005 176.300 -0.462 0.000 1.304 498 M CA -0.791 54.377 55.300 -0.220 0.000 1.115 498 M CB 0.571 33.088 32.600 -0.139 0.000 1.664 498 M HN 0.354 nan 8.290 nan 0.000 0.459 499 P HA -0.207 nan 4.420 nan 0.000 0.220 499 P C 1.635 178.508 177.300 -0.711 0.000 1.155 499 P CA 1.870 63.892 63.100 -1.797 0.000 0.880 499 P CB 0.030 30.625 31.700 -1.842 0.000 0.790 500 S N -1.411 114.037 115.700 -0.420 0.000 2.399 500 S HA -0.157 4.313 4.470 0.000 0.000 0.231 500 S C 1.322 175.888 174.600 -0.057 0.000 1.022 500 S CA 1.391 59.486 58.200 -0.175 0.000 0.983 500 S CB -0.950 62.172 63.200 -0.129 0.000 0.803 500 S HN 0.112 nan 8.310 nan 0.000 0.480 501 D N 0.407 120.786 120.400 -0.035 0.000 2.349 501 D HA 0.089 4.729 4.640 0.000 0.000 0.224 501 D C 1.667 178.089 176.300 0.203 0.000 1.029 501 D CA 0.304 54.361 54.000 0.096 0.000 0.879 501 D CB -0.299 40.598 40.800 0.160 0.000 0.906 501 D HN 0.340 nan 8.370 nan 0.000 0.528 502 T N 0.299 114.961 114.554 0.179 0.000 2.635 502 T HA -0.212 4.138 4.350 0.000 0.000 0.267 502 T C 1.942 176.814 174.700 0.286 0.000 1.040 502 T CA 0.984 63.270 62.100 0.310 0.000 1.156 502 T CB 0.069 69.220 68.868 0.471 0.000 0.863 502 T HN 0.181 nan 8.240 nan 0.000 0.430 503 R N 0.777 121.411 120.500 0.222 0.000 2.083 503 R HA -0.074 4.266 4.340 0.000 0.000 0.237 503 R C 2.646 179.035 176.300 0.148 0.000 1.137 503 R CA 1.409 57.619 56.100 0.183 0.000 0.951 503 R CB -0.136 30.246 30.300 0.138 0.000 0.851 503 R HN 0.351 nan 8.270 nan 0.000 0.434 504 R N -0.968 119.604 120.500 0.121 0.000 2.081 504 R HA -0.134 4.206 4.340 0.000 0.000 0.235 504 R C 2.367 178.695 176.300 0.047 0.000 1.131 504 R CA 1.350 57.486 56.100 0.061 0.000 0.960 504 R CB -0.471 29.840 30.300 0.018 0.000 0.856 504 R HN 0.456 nan 8.270 nan 0.000 0.436 505 H N 0.573 119.691 119.070 0.080 0.000 2.321 505 H HA -0.077 4.479 4.556 0.000 0.000 0.300 505 H C 2.260 177.634 175.328 0.077 0.000 1.087 505 H CA 1.678 57.772 56.048 0.078 0.000 1.319 505 H CB -0.049 29.769 29.762 0.094 0.000 1.379 505 H HN 0.156 nan 8.280 nan 0.000 0.501 506 I N 0.016 120.723 120.570 0.227 0.000 2.127 506 I HA -0.273 3.897 4.170 0.000 0.000 0.241 506 I C 2.629 178.814 176.117 0.114 0.000 1.075 506 I CA 0.925 62.321 61.300 0.160 0.000 1.334 506 I CB -0.355 37.755 38.000 0.184 0.000 1.040 506 I HN 0.008 nan 8.210 nan 0.000 0.405 507 V N 0.895 120.870 119.914 0.102 0.000 2.250 507 V HA -0.344 3.776 4.120 0.000 0.000 0.250 507 V C 2.577 178.701 176.094 0.049 0.000 1.060 507 V CA 2.089 64.432 62.300 0.072 0.000 1.030 507 V CB -0.804 31.055 31.823 0.059 0.000 0.643 507 V HN 0.391 nan 8.190 nan 0.000 0.445 508 R N -0.230 120.288 120.500 0.030 0.000 2.090 508 R HA -0.047 4.293 4.340 0.000 0.000 0.228 508 R C 2.472 178.787 176.300 0.024 0.000 1.110 508 R CA 1.268 57.372 56.100 0.008 0.000 0.973 508 R CB -0.737 29.539 30.300 -0.039 0.000 0.869 508 R HN 0.605 nan 8.270 nan 0.000 0.440 509 G N 1.051 109.880 108.800 0.048 0.000 2.408 509 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 509 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 509 G C 1.432 176.361 174.900 0.047 0.000 1.150 509 G CA 0.296 45.431 45.100 0.058 0.000 0.776 509 G HN 0.115 nan 8.290 nan 0.000 0.542 510 L N -0.290 120.965 121.223 0.052 0.000 2.141 510 L HA -0.010 4.330 4.340 0.000 0.000 0.209 510 L C 3.132 180.023 176.870 0.035 0.000 1.094 510 L CA 0.716 55.584 54.840 0.046 0.000 0.763 510 L CB -0.286 41.808 42.059 0.058 0.000 0.908 510 L HN 0.144 nan 8.230 nan 0.000 0.437 511 R N -0.205 120.315 120.500 0.032 0.000 2.070 511 R HA -0.230 4.110 4.340 0.000 0.000 0.232 511 R C 2.295 178.606 176.300 0.018 0.000 1.138 511 R CA 1.750 57.864 56.100 0.023 0.000 0.936 511 R CB -0.345 29.966 30.300 0.019 0.000 0.839 511 R HN 0.272 nan 8.270 nan 0.000 0.429 512 Q N 0.575 120.387 119.800 0.019 0.000 2.297 512 Q HA -0.001 4.339 4.340 0.000 0.000 0.204 512 Q C 1.350 177.359 176.000 0.015 0.000 0.962 512 Q CA 0.828 56.641 55.803 0.015 0.000 0.879 512 Q CB 0.257 29.004 28.738 0.016 0.000 0.947 512 Q HN 0.311 nan 8.270 nan 0.000 0.462 513 L N -0.207 121.027 121.223 0.018 0.000 2.629 513 L HA 0.160 4.500 4.340 0.000 0.000 0.230 513 L C 1.617 178.494 176.870 0.012 0.000 1.151 513 L CA -0.026 54.823 54.840 0.015 0.000 0.924 513 L CB -0.023 42.046 42.059 0.017 0.000 1.137 513 L HN 0.112 nan 8.230 nan 0.000 0.457 514 R N 0.143 120.650 120.500 0.012 0.000 2.120 514 R HA -0.093 4.247 4.340 0.000 0.000 0.234 514 R C 1.621 177.923 176.300 0.004 0.000 1.123 514 R CA 1.718 57.824 56.100 0.009 0.000 0.975 514 R CB -0.196 30.108 30.300 0.007 0.000 0.866 514 R HN 0.357 nan 8.270 nan 0.000 0.446 515 T N -0.717 113.839 114.554 0.003 0.000 3.243 515 T HA 0.156 4.506 4.350 0.000 0.000 0.264 515 T C -0.159 174.540 174.700 -0.001 0.000 1.000 515 T CA -0.736 61.364 62.100 0.000 0.000 0.901 515 T CB -0.100 68.768 68.868 0.000 0.000 1.083 515 T HN 0.041 nan 8.240 nan 0.000 0.559 516 K N 1.579 121.979 120.400 -0.001 0.000 2.276 516 K HA 0.505 4.825 4.320 0.000 0.000 0.285 516 K C -0.352 176.244 176.600 -0.006 0.000 1.062 516 K CA -0.756 55.530 56.287 -0.002 0.000 0.918 516 K CB 0.497 32.996 32.500 -0.002 0.000 1.055 516 K HN 0.279 nan 8.250 nan 0.000 0.477 517 R N 1.595 122.091 120.500 -0.007 0.000 2.310 517 R HA 0.402 4.742 4.340 0.000 0.000 0.324 517 R C -0.819 175.474 176.300 -0.010 0.000 0.955 517 R CA -0.631 55.463 56.100 -0.009 0.000 0.830 517 R CB 1.184 31.479 30.300 -0.009 0.000 1.154 517 R HN 0.713 nan 8.270 nan 0.000 0.458 518 E N 1.173 121.365 120.200 -0.014 0.000 2.284 518 E HA 0.608 4.958 4.350 0.000 0.000 0.255 518 E C -0.657 175.933 176.600 -0.016 0.000 1.052 518 E CA -0.954 55.437 56.400 -0.015 0.000 0.904 518 E CB 1.768 31.457 29.700 -0.019 0.000 1.217 518 E HN 0.574 nan 8.360 nan 0.000 0.438 519 S N -0.402 115.288 115.700 -0.017 0.000 2.688 519 S HA 0.722 5.192 4.470 0.000 0.000 0.275 519 S C -1.979 172.609 174.600 -0.020 0.000 1.175 519 S CA -0.572 57.617 58.200 -0.017 0.000 0.818 519 S CB 1.243 64.434 63.200 -0.014 0.000 1.157 519 S HN 0.310 nan 8.310 nan 0.000 0.482 520 L N 1.596 122.808 121.223 -0.019 0.000 3.079 520 L HA 0.627 4.967 4.340 0.000 0.000 0.278 520 L C -2.566 174.292 176.870 -0.018 0.000 1.026 520 L CA -0.814 54.013 54.840 -0.021 0.000 0.963 520 L CB 1.177 43.220 42.059 -0.026 0.000 1.526 520 L HN 0.633 nan 8.230 nan 0.000 0.397 521 P HA 0.523 nan 4.420 nan 0.000 0.288 521 P C -2.783 174.505 177.300 -0.019 0.000 1.267 521 P CA -1.158 61.931 63.100 -0.018 0.000 0.815 521 P CB 0.352 32.041 31.700 -0.018 0.000 0.989 522 P HA 0.175 nan 4.420 nan 0.000 0.271 522 P C -0.402 176.882 177.300 -0.027 0.000 1.216 522 P CA 0.048 63.136 63.100 -0.019 0.000 0.771 522 P CB 0.852 32.541 31.700 -0.018 0.000 0.864 523 K N 0.869 121.251 120.400 -0.029 0.000 2.409 523 K HA 0.445 4.765 4.320 0.000 0.000 0.252 523 K C 0.345 176.910 176.600 -0.057 0.000 1.036 523 K CA -1.063 55.192 56.287 -0.055 0.000 0.871 523 K CB 1.912 34.379 32.500 -0.054 0.000 1.374 523 K HN -0.028 nan 8.250 nan 0.000 0.459 524 K N -0.404 119.921 120.400 -0.124 0.000 2.137 524 K HA 0.000 4.320 4.320 0.000 0.000 0.202 524 K C -0.204 176.412 176.600 0.028 0.000 1.052 524 K CA 1.315 57.562 56.287 -0.067 0.000 0.961 524 K CB -0.002 32.436 32.500 -0.104 0.000 0.741 524 K HN 0.790 nan 8.250 nan 0.000 0.452 525 H N -4.222 114.863 119.070 0.025 0.000 2.935 525 H HA 0.387 4.943 4.556 0.000 0.000 0.297 525 H C -0.225 175.145 175.328 0.070 0.000 1.423 525 H CA -0.889 55.183 56.048 0.040 0.000 1.161 525 H CB 0.315 30.092 29.762 0.025 0.000 1.841 525 H HN 0.023 nan 8.280 nan 0.000 0.506 526 G N -0.709 108.257 108.800 0.275 0.000 2.588 526 G HA2 0.243 4.203 3.960 0.000 0.000 0.278 526 G HA3 0.243 4.203 3.960 0.000 0.000 0.278 526 G C -0.271 174.815 174.900 0.311 0.000 1.307 526 G CA -0.487 44.807 45.100 0.324 0.000 1.016 526 G HN 0.712 nan 8.290 nan 0.000 0.503 527 N N -0.768 118.086 118.700 0.257 0.000 2.541 527 N HA 0.125 4.865 4.740 0.000 0.000 0.297 527 N C 0.216 175.673 175.510 -0.089 0.000 1.503 527 N CA -0.579 52.536 53.050 0.108 0.000 0.919 527 N CB -0.253 38.304 38.487 0.117 0.000 1.305 527 N HN 0.451 nan 8.380 nan 0.000 0.501 528 I N 1.364 121.596 120.570 -0.562 0.000 2.989 528 I HA -0.058 4.112 4.170 0.000 0.000 0.311 528 I C -1.686 174.206 176.117 -0.375 0.000 1.221 528 I CA -0.740 59.913 61.300 -1.079 0.000 1.449 528 I CB 0.627 37.781 38.000 -1.409 0.000 1.325 528 I HN 0.206 nan 8.210 nan 0.000 0.557 529 P HA 0.038 nan 4.420 nan 0.000 0.264 529 P C -0.851 176.389 177.300 -0.100 0.000 1.179 529 P CA 0.134 63.188 63.100 -0.076 0.000 0.763 529 P CB 0.593 32.289 31.700 -0.006 0.000 0.806 530 L N 0.000 121.182 121.223 -0.068 0.000 2.949 530 L HA 0.000 4.340 4.340 0.000 0.000 0.249 530 L CA 0.000 54.798 54.840 -0.070 0.000 0.813 530 L CB 0.000 42.005 42.059 -0.089 0.000 0.961 530 L HN 0.000 nan 8.230 nan 0.000 0.502