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 2ntq_1_B DATA FIRST_RESID 25 DATA SEQUENCE ATTYNAVVSK SSSDGKTFKT IADAIASAPA GSTPFVILIK NGVYNERLTI DATA SEQUENCE TRNNLHLKGE SRNGAVIAAA TAAGTLKSDG SKWGTAGSST ITISAKDFSA DATA SEQUENCE QSLTIRNDFD FPANQAKSDS DSSKIKDTQA VALYVTKSGD RAYFKDVSLV DATA SEQUENCE GYQDTLYVSG GRSFFSDcRI SGTVDFIFGD GTALFNNcDL VSRYRADVKS DATA SEQUENCE GNVSGYLTAP STNINQKYGL VITNSRVIRE SDSVPAKSYG LGRPWHPTTT DATA SEQUENCE FSDGRYADPN AIGQTVFLNT SMDNHIYGWD KMSGKDKNGN TIWFNPEDSR DATA SEQUENCE FFEYKSYGAG ATVSKDRRQL TDAQAAEYTQ SKVLGDWTPT LP 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.507 177.584 -0.129 0.000 1.274 25 A CA 0.000 51.983 52.037 -0.089 0.000 0.836 25 A CB 0.000 18.955 19.000 -0.075 0.000 0.831 26 T N -0.791 113.661 114.554 -0.170 0.000 2.879 26 T HA 0.819 5.170 4.350 0.002 0.000 0.290 26 T C -0.432 174.031 174.700 -0.395 0.000 0.993 26 T CA -0.386 61.547 62.100 -0.277 0.000 0.975 26 T CB 1.803 70.505 68.868 -0.277 0.000 0.981 26 T HN 1.361 nan 8.240 nan 0.000 0.439 27 T N 2.001 116.273 114.554 -0.470 0.000 2.909 27 T HA 0.636 4.987 4.350 0.002 0.000 0.299 27 T C -1.833 172.536 174.700 -0.552 0.000 1.073 27 T CA -0.613 61.209 62.100 -0.462 0.000 0.999 27 T CB 1.006 69.742 68.868 -0.220 0.000 1.098 27 T HN 0.539 nan 8.240 nan 0.000 0.477 28 Y N 3.054 123.296 120.300 -0.098 0.000 2.352 28 Y HA 0.395 4.946 4.550 0.001 0.000 0.339 28 Y C 1.362 177.154 175.900 -0.180 0.000 0.992 28 Y CA -1.004 57.012 58.100 -0.141 0.000 1.100 28 Y CB 1.325 39.725 38.460 -0.100 0.000 1.192 28 Y HN 0.684 nan 8.280 nan 0.000 0.458 29 N N 1.595 120.179 118.700 -0.195 0.000 2.331 29 N HA 0.177 4.918 4.740 0.002 0.000 0.180 29 N C -0.167 175.224 175.510 -0.198 0.000 1.019 29 N CA 1.013 53.839 53.050 -0.374 0.000 0.881 29 N CB 0.309 38.135 38.487 -1.101 0.000 0.972 29 N HN 0.640 nan 8.380 nan 0.000 0.435 30 A N -0.471 122.270 122.820 -0.132 0.000 2.594 30 A HA 0.667 4.988 4.320 0.002 0.000 0.295 30 A C -1.534 176.101 177.584 0.084 0.000 1.071 30 A CA -0.574 51.535 52.037 0.121 0.000 0.685 30 A CB 1.369 20.477 19.000 0.180 0.000 1.285 30 A HN -0.133 nan 8.150 nan 0.000 0.405 31 V N 1.125 121.145 119.914 0.177 0.000 2.588 31 V HA 0.560 4.681 4.120 0.002 0.000 0.304 31 V C -0.498 175.686 176.094 0.150 0.000 1.042 31 V CA -0.615 61.718 62.300 0.056 0.000 0.877 31 V CB 1.685 33.512 31.823 0.006 0.000 0.996 31 V HN 0.739 nan 8.190 nan 0.000 0.425 32 V N 3.312 123.255 119.914 0.048 0.000 2.435 32 V HA 0.775 4.896 4.120 0.002 0.000 0.290 32 V C 0.073 176.225 176.094 0.097 0.000 1.030 32 V CA -0.065 62.278 62.300 0.073 0.000 0.881 32 V CB 1.741 33.499 31.823 -0.108 0.000 0.983 32 V HN 0.923 nan 8.190 nan 0.000 0.445 33 S N 2.802 118.612 115.700 0.184 0.000 2.541 33 S HA 0.450 4.921 4.470 0.002 0.000 0.271 33 S C 0.333 175.058 174.600 0.208 0.000 1.133 33 S CA -0.734 57.582 58.200 0.193 0.000 0.876 33 S CB 1.925 65.184 63.200 0.098 0.000 1.105 33 S HN 0.632 nan 8.310 nan 0.000 0.470 34 K N 1.293 121.780 120.400 0.146 0.000 2.366 34 K HA 0.207 4.528 4.320 0.002 0.000 0.198 34 K C 0.190 176.811 176.600 0.035 0.000 1.044 34 K CA 0.381 56.696 56.287 0.047 0.000 0.973 34 K CB -0.135 32.333 32.500 -0.054 0.000 0.767 34 K HN 0.458 nan 8.250 nan 0.000 0.475 35 S N 0.844 116.569 115.700 0.042 0.000 2.480 35 S HA 0.101 4.572 4.470 0.002 0.000 0.286 35 S C 1.140 175.755 174.600 0.025 0.000 1.180 35 S CA -0.500 57.715 58.200 0.025 0.000 1.075 35 S CB 1.740 64.952 63.200 0.020 0.000 0.996 35 S HN 0.270 nan 8.310 nan 0.000 0.487 36 S N 1.788 117.497 115.700 0.016 0.000 2.436 36 S HA -0.061 4.410 4.470 0.002 0.000 0.228 36 S C 1.748 176.349 174.600 0.002 0.000 1.014 36 S CA 0.863 59.068 58.200 0.008 0.000 0.950 36 S CB -0.269 62.934 63.200 0.005 0.000 0.784 36 S HN 0.563 nan 8.310 nan 0.000 0.504 37 S N 1.270 116.973 115.700 0.005 0.000 2.555 37 S HA -0.023 4.447 4.470 0.002 0.000 0.230 37 S C 1.260 175.863 174.600 0.005 0.000 0.978 37 S CA 0.727 58.929 58.200 0.003 0.000 0.934 37 S CB -0.710 62.493 63.200 0.004 0.000 0.766 37 S HN 0.600 nan 8.310 nan 0.000 0.533 38 D N -0.100 120.305 120.400 0.008 0.000 2.219 38 D HA 0.228 4.869 4.640 0.002 0.000 0.205 38 D C 1.170 177.473 176.300 0.005 0.000 0.970 38 D CA 1.248 55.255 54.000 0.011 0.000 0.851 38 D CB 0.112 40.925 40.800 0.020 0.000 0.943 38 D HN 0.569 nan 8.370 nan 0.000 0.488 39 G N -0.005 108.793 108.800 -0.004 0.000 2.348 39 G HA2 -0.182 3.779 3.960 0.002 0.000 0.199 39 G HA3 -0.182 3.779 3.960 0.002 0.000 0.199 39 G C -1.104 173.777 174.900 -0.031 0.000 1.235 39 G CA -0.280 44.813 45.100 -0.012 0.000 1.264 39 G HN 0.227 nan 8.290 nan 0.000 0.543 40 K N 1.472 121.850 120.400 -0.038 0.000 2.480 40 K HA 0.450 4.771 4.320 0.002 0.000 0.241 40 K C 0.076 176.610 176.600 -0.111 0.000 1.261 40 K CA 0.473 56.713 56.287 -0.079 0.000 1.193 40 K CB -0.095 32.370 32.500 -0.059 0.000 1.598 40 K HN 0.815 nan 8.250 nan 0.000 0.278 41 T N -1.751 112.733 114.554 -0.116 0.000 2.932 41 T HA 0.515 4.866 4.350 0.002 0.000 0.289 41 T C -0.316 174.294 174.700 -0.151 0.000 1.039 41 T CA -0.844 61.213 62.100 -0.071 0.000 1.024 41 T CB 0.754 69.637 68.868 0.025 0.000 1.090 41 T HN 0.191 nan 8.240 nan 0.000 0.496 42 F N 1.074 121.047 119.950 0.038 0.000 2.375 42 F HA 0.451 4.979 4.527 0.002 0.000 0.333 42 F C 1.853 177.692 175.800 0.065 0.000 1.104 42 F CA -0.699 57.329 58.000 0.047 0.000 1.149 42 F CB 1.330 40.357 39.000 0.045 0.000 1.190 42 F HN 0.614 nan 8.300 nan 0.000 0.533 43 K N -0.026 120.526 120.400 0.253 0.000 2.186 43 K HA 0.011 4.332 4.320 0.002 0.000 0.202 43 K C 0.619 177.372 176.600 0.256 0.000 1.052 43 K CA 1.040 57.452 56.287 0.208 0.000 0.965 43 K CB 0.045 32.631 32.500 0.143 0.000 0.746 43 K HN 0.744 nan 8.250 nan 0.000 0.457 44 T N -2.654 112.036 114.554 0.226 0.000 2.908 44 T HA 0.379 4.730 4.350 0.002 0.000 0.290 44 T C 1.110 175.842 174.700 0.052 0.000 1.034 44 T CA -0.818 61.385 62.100 0.172 0.000 1.010 44 T CB 1.534 70.484 68.868 0.137 0.000 1.068 44 T HN -0.097 nan 8.240 nan 0.000 0.481 45 I N 1.485 122.027 120.570 -0.046 0.000 2.252 45 I HA -0.036 4.135 4.170 0.002 0.000 0.245 45 I C 3.013 179.077 176.117 -0.088 0.000 1.102 45 I CA 1.420 62.646 61.300 -0.124 0.000 1.385 45 I CB -0.710 37.190 38.000 -0.167 0.000 1.064 45 I HN 0.881 nan 8.210 nan 0.000 0.414 46 A N 0.778 123.575 122.820 -0.039 0.000 1.908 46 A HA -0.267 4.054 4.320 0.002 0.000 0.218 46 A C 1.966 179.503 177.584 -0.078 0.000 1.181 46 A CA 2.277 54.290 52.037 -0.040 0.000 0.627 46 A CB -0.651 18.348 19.000 -0.001 0.000 0.818 46 A HN 0.349 nan 8.150 nan 0.000 0.445 47 D N -0.058 120.309 120.400 -0.054 0.000 2.117 47 D HA -0.048 4.593 4.640 0.002 0.000 0.197 47 D C 2.259 178.289 176.300 -0.450 0.000 0.987 47 D CA 1.562 55.520 54.000 -0.069 0.000 0.829 47 D CB -0.496 40.405 40.800 0.168 0.000 0.961 47 D HN 0.430 nan 8.370 nan 0.000 0.460 48 A N 0.682 123.092 122.820 -0.684 0.000 1.902 48 A HA -0.143 4.178 4.320 0.002 0.000 0.217 48 A C 2.390 179.710 177.584 -0.439 0.000 1.181 48 A CA 0.957 52.358 52.037 -1.060 0.000 0.623 48 A CB -0.731 17.930 19.000 -0.565 0.000 0.818 48 A HN 0.199 nan 8.150 nan 0.000 0.443 49 I N -0.227 120.200 120.570 -0.239 0.000 2.179 49 I HA -0.282 3.889 4.170 0.002 0.000 0.242 49 I C 2.933 178.888 176.117 -0.269 0.000 1.088 49 I CA 1.117 62.315 61.300 -0.170 0.000 1.357 49 I CB -0.339 37.605 38.000 -0.093 0.000 1.051 49 I HN 0.350 nan 8.210 nan 0.000 0.409 50 A N 0.536 123.225 122.820 -0.218 0.000 2.019 50 A HA -0.207 4.114 4.320 0.002 0.000 0.219 50 A C 2.411 179.878 177.584 -0.195 0.000 1.164 50 A CA 1.923 53.856 52.037 -0.173 0.000 0.644 50 A CB -0.742 18.201 19.000 -0.096 0.000 0.805 50 A HN 0.538 nan 8.150 nan 0.000 0.449 51 S N -0.110 115.448 115.700 -0.236 0.000 2.515 51 S HA 0.367 4.838 4.470 0.002 0.000 0.231 51 S C 0.981 175.439 174.600 -0.237 0.000 0.987 51 S CA 0.436 58.563 58.200 -0.122 0.000 0.936 51 S CB -0.765 62.440 63.200 0.008 0.000 0.766 51 S HN 0.930 nan 8.310 nan 0.000 0.528 52 A N 3.661 126.086 122.820 -0.658 0.000 2.477 52 A HA 0.496 4.817 4.320 0.002 0.000 0.246 52 A C -1.750 175.577 177.584 -0.428 0.000 1.078 52 A CA -1.299 50.080 52.037 -1.098 0.000 0.770 52 A CB -0.319 17.734 19.000 -1.578 0.000 1.011 52 A HN 0.467 nan 8.150 nan 0.000 0.494 53 P HA 0.276 nan 4.420 nan 0.000 0.269 53 P C -0.035 177.198 177.300 -0.111 0.000 1.209 53 P CA 0.070 63.112 63.100 -0.098 0.000 0.776 53 P CB 0.591 32.286 31.700 -0.008 0.000 0.876 54 A N 1.847 124.622 122.820 -0.075 0.000 2.498 54 A HA 0.502 4.823 4.320 0.002 0.000 0.239 54 A C 0.977 178.535 177.584 -0.043 0.000 1.068 54 A CA 1.112 53.111 52.037 -0.064 0.000 0.766 54 A CB -1.064 17.909 19.000 -0.045 0.000 1.003 54 A HN 0.952 nan 8.150 nan 0.000 0.497 55 G N 0.111 108.886 108.800 -0.042 0.000 2.265 55 G HA2 0.327 4.288 3.960 0.002 0.000 0.246 55 G HA3 0.327 4.288 3.960 0.002 0.000 0.246 55 G C 0.213 175.103 174.900 -0.018 0.000 1.299 55 G CA 0.445 45.532 45.100 -0.023 0.000 1.117 55 G HN 2.080 nan 8.290 nan 0.000 0.485 56 S N -1.168 114.534 115.700 0.003 0.000 2.960 56 S HA 0.424 4.895 4.470 0.002 0.000 0.256 56 S C 0.651 175.278 174.600 0.045 0.000 1.017 56 S CA 1.064 59.273 58.200 0.015 0.000 1.144 56 S CB -0.069 63.133 63.200 0.004 0.000 1.109 56 S HN 1.991 nan 8.310 nan 0.000 0.638 57 T N 2.392 116.980 114.554 0.057 0.000 2.932 57 T HA 0.374 4.725 4.350 0.002 0.000 0.312 57 T C -2.667 172.115 174.700 0.136 0.000 1.071 57 T CA -1.187 60.963 62.100 0.083 0.000 1.128 57 T CB -0.148 68.770 68.868 0.084 0.000 0.984 57 T HN 0.124 nan 8.240 nan 0.000 0.549 58 P HA 0.235 nan 4.420 nan 0.000 0.268 58 P C -1.183 176.276 177.300 0.264 0.000 1.204 58 P CA -0.250 62.977 63.100 0.212 0.000 0.768 58 P CB 0.154 31.921 31.700 0.112 0.000 0.842 59 F N 3.650 123.688 119.950 0.146 0.000 2.536 59 F HA 0.369 4.897 4.527 0.002 0.000 0.322 59 F C -1.047 174.833 175.800 0.134 0.000 1.144 59 F CA -0.723 57.334 58.000 0.095 0.000 0.924 59 F CB 1.529 40.554 39.000 0.041 0.000 1.181 59 F HN -0.004 nan 8.300 nan 0.000 0.438 60 V N 7.359 127.142 119.914 -0.218 0.000 2.487 60 V HA 0.487 4.608 4.120 0.002 0.000 0.298 60 V C -0.237 175.800 176.094 -0.096 0.000 1.028 60 V CA -0.712 61.566 62.300 -0.038 0.000 0.860 60 V CB 1.706 33.530 31.823 0.001 0.000 0.991 60 V HN 0.567 nan 8.190 nan 0.000 0.427 61 I N 5.393 125.959 120.570 -0.007 0.000 2.389 61 I HA 0.393 4.564 4.170 0.002 0.000 0.288 61 I C -0.631 175.396 176.117 -0.151 0.000 0.999 61 I CA -0.729 60.534 61.300 -0.063 0.000 1.129 61 I CB 1.890 39.885 38.000 -0.009 0.000 1.288 61 I HN 0.441 nan 8.210 nan 0.000 0.444 62 L N 8.397 129.393 121.223 -0.379 0.000 2.305 62 L HA 0.490 4.831 4.340 0.002 0.000 0.281 62 L C -0.626 176.067 176.870 -0.296 0.000 1.085 62 L CA 0.315 54.807 54.840 -0.580 0.000 0.813 62 L CB 0.584 41.928 42.059 -1.192 0.000 1.157 62 L HN 0.407 nan 8.230 nan 0.000 0.436 63 I N 6.107 126.544 120.570 -0.222 0.000 2.359 63 I HA 0.306 4.477 4.170 0.002 0.000 0.284 63 I C -0.051 176.026 176.117 -0.067 0.000 1.018 63 I CA -0.827 60.369 61.300 -0.173 0.000 1.173 63 I CB 0.734 38.601 38.000 -0.221 0.000 1.326 63 I HN 0.489 nan 8.210 nan 0.000 0.462 64 K N 4.164 124.566 120.400 0.003 0.000 2.276 64 K HA 0.177 4.498 4.320 0.002 0.000 0.259 64 K C -0.045 176.657 176.600 0.170 0.000 1.001 64 K CA -0.485 55.841 56.287 0.066 0.000 0.927 64 K CB 0.394 32.936 32.500 0.070 0.000 0.969 64 K HN 0.414 nan 8.250 nan 0.000 0.490 65 N N 0.717 119.482 118.700 0.109 0.000 2.293 65 N HA 0.076 4.817 4.740 0.002 0.000 0.253 65 N C 0.463 176.031 175.510 0.097 0.000 1.248 65 N CA 0.962 54.075 53.050 0.105 0.000 0.845 65 N CB 0.379 38.895 38.487 0.049 0.000 1.073 65 N HN 0.732 nan 8.380 nan 0.000 0.464 66 G N -0.720 108.118 108.800 0.064 0.000 2.350 66 G HA2 0.151 4.112 3.960 0.002 0.000 0.305 66 G HA3 0.151 4.112 3.960 0.002 0.000 0.305 66 G C -1.623 173.162 174.900 -0.193 0.000 1.479 66 G CA -0.850 44.154 45.100 -0.159 0.000 0.949 66 G HN 0.324 nan 8.290 nan 0.000 0.651 67 V N 1.097 120.840 119.914 -0.284 0.000 2.364 67 V HA 0.463 4.584 4.120 0.002 0.000 0.272 67 V C -0.861 175.058 176.094 -0.292 0.000 1.036 67 V CA -0.491 61.717 62.300 -0.155 0.000 0.880 67 V CB 0.553 32.332 31.823 -0.072 0.000 0.991 67 V HN 0.543 nan 8.190 nan 0.000 0.460 68 Y N 3.073 123.390 120.300 0.028 0.000 2.417 68 Y HA 0.293 4.844 4.550 0.002 0.000 0.336 68 Y C 0.946 176.863 175.900 0.029 0.000 0.961 68 Y CA -0.506 57.612 58.100 0.031 0.000 1.215 68 Y CB 0.680 39.161 38.460 0.035 0.000 1.120 68 Y HN 0.619 nan 8.280 nan 0.000 0.499 69 N N 4.761 123.529 118.700 0.113 0.000 2.739 69 N HA 0.074 4.815 4.740 0.002 0.000 0.266 69 N C -1.026 174.536 175.510 0.086 0.000 1.168 69 N CA 0.107 53.205 53.050 0.080 0.000 1.055 69 N CB 0.176 38.690 38.487 0.045 0.000 1.393 69 N HN 0.762 nan 8.380 nan 0.000 0.514 70 E N 1.791 122.045 120.200 0.090 0.000 2.383 70 E HA 0.382 4.733 4.350 0.002 0.000 0.275 70 E C -1.001 175.621 176.600 0.037 0.000 0.918 70 E CA -0.819 55.622 56.400 0.069 0.000 0.764 70 E CB 2.245 31.998 29.700 0.088 0.000 1.252 70 E HN 0.352 nan 8.360 nan 0.000 0.449 71 R N 1.734 122.241 120.500 0.012 0.000 2.494 71 R HA 0.569 4.910 4.340 0.002 0.000 0.305 71 R C -0.782 175.515 176.300 -0.005 0.000 0.959 71 R CA -0.620 55.471 56.100 -0.015 0.000 0.864 71 R CB 1.211 31.471 30.300 -0.068 0.000 1.159 71 R HN 0.314 nan 8.270 nan 0.000 0.446 72 L N 1.547 122.764 121.223 -0.009 0.000 2.365 72 L HA 0.527 4.868 4.340 0.002 0.000 0.273 72 L C -0.351 176.496 176.870 -0.039 0.000 1.000 72 L CA -0.769 54.059 54.840 -0.019 0.000 0.819 72 L CB 2.536 44.584 42.059 -0.018 0.000 1.284 72 L HN 0.532 nan 8.230 nan 0.000 0.418 73 T N 3.727 118.254 114.554 -0.045 0.000 2.833 73 T HA 0.487 4.838 4.350 0.002 0.000 0.297 73 T C -0.208 174.433 174.700 -0.098 0.000 1.015 73 T CA -0.384 61.675 62.100 -0.068 0.000 0.963 73 T CB 0.962 69.810 68.868 -0.034 0.000 0.955 73 T HN 0.162 nan 8.240 nan 0.000 0.449 74 I N 4.687 125.162 120.570 -0.159 0.000 2.337 74 I HA 0.237 4.408 4.170 0.002 0.000 0.291 74 I C 1.594 177.624 176.117 -0.145 0.000 1.046 74 I CA -0.167 61.032 61.300 -0.170 0.000 1.324 74 I CB 0.520 38.333 38.000 -0.313 0.000 1.409 74 I HN 0.761 nan 8.210 nan 0.000 0.494 75 T N 2.563 117.055 114.554 -0.105 0.000 3.043 75 T HA 0.193 4.544 4.350 0.002 0.000 0.272 75 T C 0.783 175.434 174.700 -0.081 0.000 0.990 75 T CA -0.328 61.716 62.100 -0.093 0.000 0.897 75 T CB 0.445 69.267 68.868 -0.077 0.000 1.111 75 T HN 0.457 nan 8.240 nan 0.000 0.529 76 R N 2.063 122.517 120.500 -0.077 0.000 2.265 76 R HA 0.370 4.711 4.340 0.002 0.000 0.319 76 R C -0.774 175.496 176.300 -0.049 0.000 1.006 76 R CA -0.615 55.444 56.100 -0.070 0.000 0.880 76 R CB 0.467 30.710 30.300 -0.094 0.000 1.077 76 R HN 0.155 nan 8.270 nan 0.000 0.454 77 N N 2.702 121.374 118.700 -0.047 0.000 2.416 77 N HA -0.084 4.657 4.740 0.002 0.000 0.246 77 N C 0.174 175.667 175.510 -0.029 0.000 1.260 77 N CA 0.465 53.491 53.050 -0.039 0.000 0.897 77 N CB 0.283 38.748 38.487 -0.036 0.000 1.110 77 N HN 0.669 nan 8.380 nan 0.000 0.439 78 N N -0.307 118.362 118.700 -0.052 0.000 2.780 78 N HA -0.194 4.547 4.740 0.002 0.000 0.248 78 N C -1.304 174.095 175.510 -0.184 0.000 1.102 78 N CA 0.266 53.292 53.050 -0.040 0.000 0.697 78 N CB -1.131 37.416 38.487 0.100 0.000 1.028 78 N HN 0.519 nan 8.380 nan 0.000 0.554 79 L N 1.673 122.699 121.223 -0.328 0.000 2.307 79 L HA 0.519 4.860 4.340 0.002 0.000 0.282 79 L C -0.402 176.028 176.870 -0.733 0.000 1.051 79 L CA -0.423 54.280 54.840 -0.229 0.000 0.804 79 L CB 1.037 43.135 42.059 0.064 0.000 1.197 79 L HN 0.195 nan 8.230 nan 0.000 0.431 80 H N 6.369 125.385 119.070 -0.090 0.000 2.840 80 H HA 0.408 4.965 4.556 0.002 0.000 0.340 80 H C -1.191 174.027 175.328 -0.184 0.000 1.004 80 H CA -0.587 55.296 56.048 -0.276 0.000 1.288 80 H CB 1.420 31.074 29.762 -0.180 0.000 1.607 80 H HN 0.518 nan 8.280 nan 0.000 0.522 81 L N 2.570 123.677 121.223 -0.194 0.000 2.309 81 L HA 0.471 4.812 4.340 0.002 0.000 0.282 81 L C 0.198 177.019 176.870 -0.081 0.000 1.036 81 L CA -0.559 54.234 54.840 -0.078 0.000 0.806 81 L CB 1.790 43.848 42.059 -0.002 0.000 1.220 81 L HN 0.328 nan 8.230 nan 0.000 0.429 82 K N 1.840 122.205 120.400 -0.059 0.000 2.579 82 K HA 0.504 4.825 4.320 0.002 0.000 0.250 82 K C -0.302 176.252 176.600 -0.078 0.000 0.952 82 K CA -0.449 55.808 56.287 -0.050 0.000 0.857 82 K CB 1.781 34.294 32.500 0.021 0.000 1.123 82 K HN 0.756 nan 8.250 nan 0.000 0.433 83 G N 1.924 110.699 108.800 -0.041 0.000 2.476 83 G HA2 0.008 3.969 3.960 0.002 0.000 0.269 83 G HA3 0.008 3.969 3.960 0.002 0.000 0.269 83 G C 0.455 175.340 174.900 -0.024 0.000 1.195 83 G CA -0.314 44.769 45.100 -0.028 0.000 0.843 83 G HN 0.909 nan 8.290 nan 0.000 0.545 84 E N -0.176 120.014 120.200 -0.017 0.000 2.110 84 E HA -0.068 4.283 4.350 0.002 0.000 0.193 84 E C 0.960 177.566 176.600 0.011 0.000 0.988 84 E CA 1.288 57.684 56.400 -0.007 0.000 0.804 84 E CB 0.077 29.780 29.700 0.005 0.000 0.745 84 E HN 0.501 nan 8.360 nan 0.000 0.458 85 S N -2.063 113.650 115.700 0.021 0.000 2.537 85 S HA 0.298 4.769 4.470 0.002 0.000 0.271 85 S C 0.062 174.681 174.600 0.032 0.000 1.148 85 S CA -0.874 57.340 58.200 0.024 0.000 0.868 85 S CB 1.574 64.788 63.200 0.023 0.000 1.115 85 S HN 0.183 nan 8.310 nan 0.000 0.461 86 R N 1.666 122.184 120.500 0.030 0.000 2.081 86 R HA -0.075 4.266 4.340 0.002 0.000 0.235 86 R C 1.676 177.997 176.300 0.036 0.000 1.131 86 R CA 2.111 58.233 56.100 0.037 0.000 0.960 86 R CB -0.624 29.698 30.300 0.035 0.000 0.856 86 R HN 0.857 nan 8.270 nan 0.000 0.436 87 N N -1.481 117.235 118.700 0.027 0.000 2.166 87 N HA -0.116 4.625 4.740 0.002 0.000 0.186 87 N C 1.500 177.026 175.510 0.027 0.000 1.019 87 N CA 1.071 54.134 53.050 0.021 0.000 0.856 87 N CB -0.045 38.451 38.487 0.014 0.000 0.993 87 N HN 0.329 nan 8.380 nan 0.000 0.426 88 G N -0.601 108.219 108.800 0.034 0.000 2.850 88 G HA2 0.347 4.308 3.960 0.002 0.000 0.211 88 G HA3 0.347 4.308 3.960 0.002 0.000 0.211 88 G C 0.018 174.959 174.900 0.068 0.000 1.124 88 G CA -0.080 45.043 45.100 0.039 0.000 0.769 88 G HN 0.267 nan 8.290 nan 0.000 0.535 89 A N 0.873 123.744 122.820 0.085 0.000 2.280 89 A HA 0.678 4.999 4.320 0.002 0.000 0.320 89 A C -0.951 176.718 177.584 0.143 0.000 1.366 89 A CA -0.304 51.817 52.037 0.139 0.000 0.938 89 A CB 0.970 20.030 19.000 0.101 0.000 1.157 89 A HN 0.199 nan 8.150 nan 0.000 0.536 90 V N 4.311 124.342 119.914 0.195 0.000 2.588 90 V HA 0.428 4.549 4.120 0.002 0.000 0.304 90 V C -0.373 175.854 176.094 0.222 0.000 1.042 90 V CA -0.295 62.099 62.300 0.157 0.000 0.877 90 V CB 1.656 33.536 31.823 0.095 0.000 0.996 90 V HN 0.744 nan 8.190 nan 0.000 0.425 91 I N 4.031 124.699 120.570 0.162 0.000 2.355 91 I HA 0.821 4.992 4.170 0.002 0.000 0.288 91 I C 0.158 176.341 176.117 0.110 0.000 0.999 91 I CA -0.358 61.035 61.300 0.155 0.000 1.163 91 I CB 1.614 39.684 38.000 0.117 0.000 1.316 91 I HN 0.721 nan 8.210 nan 0.000 0.454 92 A N 5.154 128.035 122.820 0.101 0.000 2.486 92 A HA 0.990 5.311 4.320 0.002 0.000 0.300 92 A C -1.136 176.481 177.584 0.056 0.000 1.048 92 A CA -0.490 51.589 52.037 0.070 0.000 0.696 92 A CB 1.940 20.977 19.000 0.062 0.000 1.278 92 A HN 0.852 nan 8.150 nan 0.000 0.405 93 A N 0.224 123.070 122.820 0.042 0.000 2.604 93 A HA 0.878 5.199 4.320 0.002 0.000 0.295 93 A C -0.562 177.043 177.584 0.034 0.000 1.067 93 A CA 0.061 52.112 52.037 0.024 0.000 0.683 93 A CB 1.129 20.121 19.000 -0.014 0.000 1.281 93 A HN 2.478 nan 8.150 nan 0.000 0.407 94 A N 1.150 123.994 122.820 0.041 0.000 2.256 94 A HA 0.765 5.086 4.320 0.002 0.000 0.317 94 A C -0.311 177.297 177.584 0.039 0.000 1.318 94 A CA -0.223 51.871 52.037 0.095 0.000 0.894 94 A CB 0.080 19.160 19.000 0.133 0.000 1.165 94 A HN 1.127 nan 8.150 nan 0.000 0.525 95 T N 1.556 116.110 114.554 0.001 0.000 3.237 95 T HA 0.602 4.953 4.350 0.002 0.000 0.319 95 T C -0.192 174.390 174.700 -0.196 0.000 1.037 95 T CA -0.025 61.982 62.100 -0.154 0.000 1.048 95 T CB 1.402 70.034 68.868 -0.392 0.000 1.081 95 T HN 1.142 nan 8.240 nan 0.000 0.455 96 A N 1.846 124.458 122.820 -0.346 0.000 2.269 96 A HA 0.902 5.223 4.320 0.002 0.000 0.319 96 A C 1.594 179.050 177.584 -0.214 0.000 1.110 96 A CA -0.189 51.519 52.037 -0.549 0.000 0.847 96 A CB 0.352 18.583 19.000 -1.281 0.000 1.161 96 A HN 1.061 nan 8.150 nan 0.000 0.497 97 A N 0.618 123.342 122.820 -0.161 0.000 1.940 97 A HA 0.056 4.377 4.320 0.002 0.000 0.219 97 A C 1.904 179.498 177.584 0.018 0.000 1.176 97 A CA 2.232 54.258 52.037 -0.018 0.000 0.631 97 A CB -0.963 18.017 19.000 -0.035 0.000 0.814 97 A HN 1.494 nan 8.150 nan 0.000 0.446 98 G N -1.328 107.436 108.800 -0.059 0.000 2.985 98 G HA2 0.259 4.220 3.960 0.002 0.000 0.209 98 G HA3 0.259 4.220 3.960 0.002 0.000 0.209 98 G C 0.522 175.437 174.900 0.024 0.000 1.165 98 G CA 0.569 45.659 45.100 -0.016 0.000 0.776 98 G HN 0.368 nan 8.290 nan 0.000 0.541 99 T N 1.652 116.240 114.554 0.057 0.000 2.916 99 T HA 0.301 4.652 4.350 0.002 0.000 0.303 99 T C 0.306 175.151 174.700 0.243 0.000 1.025 99 T CA 0.125 62.324 62.100 0.165 0.000 1.142 99 T CB 1.186 70.172 68.868 0.198 0.000 0.947 99 T HN -0.019 nan 8.240 nan 0.000 0.544 100 L N 3.527 124.837 121.223 0.145 0.000 2.312 100 L HA 0.414 4.755 4.340 0.002 0.000 0.281 100 L C 0.902 177.766 176.870 -0.009 0.000 1.070 100 L CA -0.827 54.032 54.840 0.032 0.000 0.805 100 L CB 0.830 42.898 42.059 0.013 0.000 1.174 100 L HN 0.535 nan 8.230 nan 0.000 0.434 101 K N 0.915 121.166 120.400 -0.248 0.000 2.273 101 K HA 0.182 4.503 4.320 0.002 0.000 0.240 101 K C 1.164 177.687 176.600 -0.128 0.000 1.056 101 K CA -0.439 55.653 56.287 -0.324 0.000 0.910 101 K CB 0.539 32.672 32.500 -0.611 0.000 1.196 101 K HN 0.513 nan 8.250 nan 0.000 0.509 102 S N 1.435 117.073 115.700 -0.103 0.000 2.368 102 S HA -0.157 4.314 4.470 0.002 0.000 0.225 102 S C 1.197 175.761 174.600 -0.060 0.000 1.030 102 S CA 1.922 60.093 58.200 -0.048 0.000 0.999 102 S CB -0.427 62.756 63.200 -0.028 0.000 0.844 102 S HN 0.716 nan 8.310 nan 0.000 0.459 103 D N 0.245 120.588 120.400 -0.094 0.000 2.363 103 D HA 0.197 4.838 4.640 0.002 0.000 0.226 103 D C 1.250 177.506 176.300 -0.073 0.000 1.020 103 D CA 0.785 54.738 54.000 -0.079 0.000 0.892 103 D CB -0.708 40.038 40.800 -0.089 0.000 0.900 103 D HN 0.415 nan 8.370 nan 0.000 0.531 104 G N -0.183 108.568 108.800 -0.081 0.000 2.176 104 G HA2 -0.273 3.688 3.960 0.002 0.000 0.253 104 G HA3 -0.273 3.688 3.960 0.002 0.000 0.253 104 G C 0.371 175.226 174.900 -0.075 0.000 0.979 104 G CA 0.373 45.437 45.100 -0.061 0.000 0.641 104 G HN 0.848 nan 8.290 nan 0.000 0.530 105 S N -0.335 115.294 115.700 -0.118 0.000 2.632 105 S HA 0.709 5.180 4.470 0.002 0.000 0.271 105 S C 0.215 174.718 174.600 -0.161 0.000 1.260 105 S CA -0.455 57.673 58.200 -0.121 0.000 1.010 105 S CB 1.887 65.009 63.200 -0.129 0.000 0.965 105 S HN 0.431 nan 8.310 nan 0.000 0.534 106 K N 0.662 121.004 120.400 -0.096 0.000 2.237 106 K HA 0.118 4.439 4.320 0.002 0.000 0.270 106 K C 0.133 176.693 176.600 -0.066 0.000 1.015 106 K CA -0.232 56.026 56.287 -0.049 0.000 0.949 106 K CB 0.433 32.938 32.500 0.009 0.000 0.976 106 K HN 0.779 nan 8.250 nan 0.000 0.472 107 W N 1.450 122.744 121.300 -0.010 0.000 2.388 107 W HA -0.082 4.579 4.660 0.002 0.000 0.294 107 W C 1.082 177.606 176.519 0.007 0.000 1.212 107 W CA 1.622 58.967 57.345 0.001 0.000 1.271 107 W CB -0.160 29.296 29.460 -0.005 0.000 1.126 107 W HN 0.951 nan 8.180 nan 0.000 0.535 108 G N -0.536 108.392 108.800 0.213 0.000 2.814 108 G HA2 -0.276 3.685 3.960 0.002 0.000 0.677 108 G HA3 -0.276 3.685 3.960 0.002 0.000 0.677 108 G C 0.414 175.390 174.900 0.126 0.000 1.429 108 G CA -0.264 44.916 45.100 0.134 0.000 0.868 108 G HN 0.032 nan 8.290 nan 0.000 0.553 109 T N 1.109 115.711 114.554 0.081 0.000 2.643 109 T HA 0.047 4.398 4.350 0.002 0.000 0.264 109 T C 2.981 177.739 174.700 0.096 0.000 1.045 109 T CA 3.206 65.336 62.100 0.050 0.000 1.155 109 T CB -0.663 68.199 68.868 -0.010 0.000 0.863 109 T HN 1.694 nan 8.240 nan 0.000 0.420 110 A N 1.399 124.295 122.820 0.126 0.000 1.917 110 A HA 0.016 4.337 4.320 0.002 0.000 0.219 110 A C 2.588 180.248 177.584 0.125 0.000 1.182 110 A CA 1.999 54.037 52.037 0.001 0.000 0.633 110 A CB -1.383 17.661 19.000 0.074 0.000 0.819 110 A HN 0.541 nan 8.150 nan 0.000 0.448 111 G N -0.557 108.367 108.800 0.206 0.000 2.559 111 G HA2 -0.036 3.925 3.960 0.002 0.000 0.216 111 G HA3 -0.036 3.925 3.960 0.002 0.000 0.216 111 G C 1.665 176.669 174.900 0.174 0.000 1.126 111 G CA 1.378 46.670 45.100 0.319 0.000 0.778 111 G HN 0.880 nan 8.290 nan 0.000 0.543 112 S N -0.504 115.239 115.700 0.071 0.000 2.562 112 S HA 0.185 4.656 4.470 0.002 0.000 0.221 112 S C 1.254 175.795 174.600 -0.100 0.000 0.975 112 S CA 0.410 58.554 58.200 -0.093 0.000 0.918 112 S CB -0.041 63.129 63.200 -0.050 0.000 0.772 112 S HN 0.141 nan 8.310 nan 0.000 0.531 113 S N 1.267 116.968 115.700 0.002 0.000 2.549 113 S HA 0.195 4.666 4.470 0.002 0.000 0.286 113 S C 1.200 175.794 174.600 -0.009 0.000 1.314 113 S CA -0.104 58.128 58.200 0.053 0.000 1.062 113 S CB 0.501 63.809 63.200 0.180 0.000 0.865 113 S HN 0.499 nan 8.310 nan 0.000 0.498 114 T N 5.110 119.671 114.554 0.012 0.000 2.737 114 T HA 0.119 4.470 4.350 0.002 0.000 0.265 114 T C 0.546 175.254 174.700 0.013 0.000 1.038 114 T CA 1.047 63.147 62.100 -0.000 0.000 1.144 114 T CB -0.100 68.784 68.868 0.028 0.000 0.866 114 T HN 0.581 nan 8.240 nan 0.000 0.434 115 I N 1.184 121.777 120.570 0.039 0.000 2.465 115 I HA 0.291 4.462 4.170 0.002 0.000 0.291 115 I C -0.767 175.360 176.117 0.017 0.000 1.014 115 I CA -0.537 60.772 61.300 0.016 0.000 1.093 115 I CB 2.363 40.380 38.000 0.028 0.000 1.267 115 I HN -0.056 nan 8.210 nan 0.000 0.431 116 T N 6.571 121.102 114.554 -0.039 0.000 2.786 116 T HA 0.491 4.842 4.350 0.002 0.000 0.283 116 T C -0.166 174.401 174.700 -0.221 0.000 0.992 116 T CA -0.387 61.661 62.100 -0.087 0.000 0.954 116 T CB 1.088 69.938 68.868 -0.030 0.000 0.934 116 T HN 0.169 nan 8.240 nan 0.000 0.440 117 I N 3.396 123.792 120.570 -0.290 0.000 2.306 117 I HA 0.300 4.471 4.170 0.002 0.000 0.288 117 I C 0.535 176.466 176.117 -0.310 0.000 1.036 117 I CA -0.295 60.796 61.300 -0.347 0.000 1.221 117 I CB 0.719 38.526 38.000 -0.322 0.000 1.385 117 I HN 0.572 nan 8.210 nan 0.000 0.472 118 S N 4.848 120.394 115.700 -0.258 0.000 2.668 118 S HA 0.662 5.133 4.470 0.002 0.000 0.244 118 S C 0.260 174.764 174.600 -0.160 0.000 1.140 118 S CA -0.426 57.646 58.200 -0.214 0.000 1.134 118 S CB 0.783 63.871 63.200 -0.187 0.000 0.954 118 S HN 0.767 nan 8.310 nan 0.000 0.490 119 A N 1.326 124.053 122.820 -0.154 0.000 2.594 119 A HA 0.743 5.064 4.320 0.002 0.000 0.291 119 A C -1.102 176.421 177.584 -0.101 0.000 1.105 119 A CA -0.923 51.047 52.037 -0.112 0.000 0.694 119 A CB 1.264 20.210 19.000 -0.090 0.000 1.291 119 A HN 0.257 nan 8.150 nan 0.000 0.410 120 K N 0.669 121.014 120.400 -0.093 0.000 2.087 120 K HA 0.453 4.774 4.320 0.002 0.000 0.255 120 K C -0.938 175.609 176.600 -0.088 0.000 0.988 120 K CA -0.517 55.701 56.287 -0.116 0.000 0.915 120 K CB 0.492 32.915 32.500 -0.128 0.000 1.043 120 K HN 0.643 nan 8.250 nan 0.000 0.457 121 D N 0.888 121.211 120.400 -0.128 0.000 2.772 121 D HA -0.226 4.415 4.640 0.002 0.000 0.233 121 D C -0.602 175.659 176.300 -0.066 0.000 1.143 121 D CA 0.912 54.878 54.000 -0.056 0.000 0.700 121 D CB -1.198 39.605 40.800 0.005 0.000 1.076 121 D HN 0.340 nan 8.370 nan 0.000 0.430 122 F N 1.729 121.547 119.950 -0.221 0.000 2.429 122 F HA 0.346 4.874 4.527 0.002 0.000 0.348 122 F C 0.642 176.289 175.800 -0.254 0.000 1.109 122 F CA -0.188 57.632 58.000 -0.300 0.000 1.232 122 F CB 0.951 39.806 39.000 -0.242 0.000 1.157 122 F HN -0.036 nan 8.300 nan 0.000 0.564 123 S N 4.484 119.480 115.700 -1.173 0.000 2.549 123 S HA 0.915 5.386 4.470 0.002 0.000 0.280 123 S C -1.206 172.652 174.600 -1.237 0.000 1.109 123 S CA -0.544 57.105 58.200 -0.919 0.000 0.905 123 S CB 1.505 64.576 63.200 -0.215 0.000 1.081 123 S HN 1.175 nan 8.310 nan 0.000 0.477 124 A N 1.586 123.922 122.820 -0.807 0.000 2.393 124 A HA 0.826 5.147 4.320 0.002 0.000 0.306 124 A C -0.812 176.640 177.584 -0.220 0.000 1.050 124 A CA -0.665 51.167 52.037 -0.340 0.000 0.724 124 A CB 1.846 20.909 19.000 0.106 0.000 1.248 124 A HN 0.913 nan 8.150 nan 0.000 0.424 125 Q N 1.084 120.802 119.800 -0.137 0.000 2.359 125 Q HA 0.549 4.890 4.340 0.002 0.000 0.274 125 Q C -0.704 175.276 176.000 -0.032 0.000 1.074 125 Q CA -0.292 55.444 55.803 -0.112 0.000 0.810 125 Q CB 1.727 30.377 28.738 -0.148 0.000 1.342 125 Q HN 1.117 nan 8.270 nan 0.000 0.427 126 S N 1.209 116.904 115.700 -0.009 0.000 3.628 126 S HA -0.199 4.272 4.470 0.002 0.000 0.373 126 S C -0.698 173.921 174.600 0.030 0.000 0.968 126 S CA 1.285 59.492 58.200 0.012 0.000 1.215 126 S CB -1.953 61.248 63.200 0.003 0.000 0.912 126 S HN 0.555 nan 8.310 nan 0.000 0.495 127 L N -3.670 117.587 121.223 0.056 0.000 2.600 127 L HA 0.972 5.313 4.340 0.002 0.000 0.257 127 L C -0.315 176.610 176.870 0.093 0.000 1.048 127 L CA -0.757 54.127 54.840 0.073 0.000 0.869 127 L CB 1.448 43.553 42.059 0.076 0.000 1.482 127 L HN -0.054 nan 8.230 nan 0.000 0.408 128 T N 1.553 116.161 114.554 0.091 0.000 2.823 128 T HA 0.792 5.143 4.350 0.002 0.000 0.279 128 T C -0.470 174.288 174.700 0.097 0.000 0.998 128 T CA -0.060 62.091 62.100 0.084 0.000 0.994 128 T CB 1.111 70.014 68.868 0.059 0.000 0.960 128 T HN 0.528 nan 8.240 nan 0.000 0.448 129 I N 3.440 124.065 120.570 0.093 0.000 2.418 129 I HA 0.488 4.659 4.170 0.002 0.000 0.287 129 I C 0.046 176.199 176.117 0.061 0.000 1.008 129 I CA -0.819 60.536 61.300 0.091 0.000 1.104 129 I CB 1.458 39.525 38.000 0.112 0.000 1.264 129 I HN 0.338 nan 8.210 nan 0.000 0.438 130 R N 3.919 124.453 120.500 0.056 0.000 2.670 130 R HA 0.436 4.777 4.340 0.002 0.000 0.289 130 R C -0.770 175.561 176.300 0.053 0.000 0.965 130 R CA -1.018 55.105 56.100 0.039 0.000 0.899 130 R CB 2.028 32.347 30.300 0.032 0.000 1.173 130 R HN 0.447 nan 8.270 nan 0.000 0.456 131 N N 1.549 120.285 118.700 0.060 0.000 2.437 131 N HA 0.068 4.809 4.740 0.002 0.000 0.259 131 N C -0.733 174.856 175.510 0.132 0.000 0.983 131 N CA -0.125 52.981 53.050 0.093 0.000 0.937 131 N CB 1.330 39.883 38.487 0.109 0.000 1.122 131 N HN 0.513 nan 8.380 nan 0.000 0.499 132 D N 2.131 122.611 120.400 0.133 0.000 2.328 132 D HA -0.006 4.635 4.640 0.002 0.000 0.221 132 D C 0.060 176.475 176.300 0.192 0.000 1.072 132 D CA -0.083 53.999 54.000 0.137 0.000 0.850 132 D CB -0.315 40.539 40.800 0.089 0.000 0.922 132 D HN 0.458 nan 8.370 nan 0.000 0.516 133 F N 2.232 122.245 119.950 0.105 0.000 2.593 133 F HA -0.043 4.485 4.527 0.002 0.000 0.393 133 F C 0.731 176.625 175.800 0.157 0.000 1.037 133 F CA -0.472 57.594 58.000 0.111 0.000 1.195 133 F CB 0.466 39.532 39.000 0.110 0.000 1.034 133 F HN -0.245 nan 8.300 nan 0.000 0.552 134 D N 7.207 127.272 120.400 -0.559 0.000 2.551 134 D HA -0.063 4.578 4.640 0.002 0.000 0.223 134 D C 1.153 176.912 176.300 -0.902 0.000 1.144 134 D CA -0.001 53.698 54.000 -0.501 0.000 1.025 134 D CB -0.550 40.079 40.800 -0.285 0.000 1.085 134 D HN 0.605 nan 8.370 nan 0.000 0.506 135 F N 3.935 123.234 119.950 -1.086 0.000 2.065 135 F HA -0.120 4.408 4.527 0.002 0.000 0.298 135 F C -1.068 174.339 175.800 -0.655 0.000 1.112 135 F CA 1.249 58.698 58.000 -0.918 0.000 1.212 135 F CB -0.880 37.682 39.000 -0.731 0.000 0.975 135 F HN 0.280 nan 8.300 nan 0.000 0.476 136 P HA -0.167 nan 4.420 nan 0.000 0.215 136 P C 1.522 178.585 177.300 -0.396 0.000 1.153 136 P CA 2.427 65.250 63.100 -0.461 0.000 0.853 136 P CB -0.368 31.184 31.700 -0.246 0.000 0.788 137 A N -0.530 122.081 122.820 -0.349 0.000 1.930 137 A HA -0.243 4.078 4.320 0.002 0.000 0.217 137 A C 2.268 179.685 177.584 -0.278 0.000 1.175 137 A CA 2.122 54.005 52.037 -0.255 0.000 0.627 137 A CB -1.812 17.068 19.000 -0.200 0.000 0.815 137 A HN 0.179 nan 8.150 nan 0.000 0.443 138 N N -0.573 117.891 118.700 -0.393 0.000 2.084 138 N HA -0.188 4.553 4.740 0.002 0.000 0.190 138 N C 1.872 177.197 175.510 -0.307 0.000 1.030 138 N CA 1.753 54.622 53.050 -0.303 0.000 0.849 138 N CB -0.169 38.147 38.487 -0.285 0.000 1.012 138 N HN 0.374 nan 8.380 nan 0.000 0.423 139 Q N -0.227 119.277 119.800 -0.494 0.000 2.167 139 Q HA 0.023 4.364 4.340 0.002 0.000 0.202 139 Q C 1.854 177.704 176.000 -0.250 0.000 0.970 139 Q CA 1.230 56.780 55.803 -0.422 0.000 0.855 139 Q CB -0.458 27.916 28.738 -0.607 0.000 0.911 139 Q HN 0.542 nan 8.270 nan 0.000 0.438 140 A N 0.895 123.579 122.820 -0.227 0.000 2.168 140 A HA -0.054 4.267 4.320 0.002 0.000 0.215 140 A C 0.823 178.342 177.584 -0.108 0.000 1.152 140 A CA 0.237 52.187 52.037 -0.145 0.000 0.716 140 A CB -0.092 18.832 19.000 -0.127 0.000 0.794 140 A HN 0.127 nan 8.150 nan 0.000 0.465 141 K N 1.242 121.574 120.400 -0.114 0.000 2.414 141 K HA 0.243 4.564 4.320 0.002 0.000 0.272 141 K C 0.023 176.586 176.600 -0.061 0.000 0.993 141 K CA -0.174 56.067 56.287 -0.076 0.000 0.964 141 K CB 0.432 32.892 32.500 -0.067 0.000 0.925 141 K HN 0.232 nan 8.250 nan 0.000 0.487 142 S N 2.212 117.886 115.700 -0.043 0.000 2.560 142 S HA -0.043 4.428 4.470 0.002 0.000 0.284 142 S C 0.614 175.196 174.600 -0.029 0.000 1.327 142 S CA -0.541 57.639 58.200 -0.033 0.000 1.055 142 S CB 0.547 63.732 63.200 -0.024 0.000 0.868 142 S HN 0.527 nan 8.310 nan 0.000 0.506 143 D N 2.001 122.385 120.400 -0.026 0.000 2.182 143 D HA -0.102 4.539 4.640 0.002 0.000 0.201 143 D C 1.986 178.279 176.300 -0.013 0.000 0.986 143 D CA 1.580 55.568 54.000 -0.020 0.000 0.847 143 D CB -0.349 40.441 40.800 -0.017 0.000 0.942 143 D HN 0.620 nan 8.370 nan 0.000 0.467 144 S N -0.324 115.369 115.700 -0.012 0.000 2.562 144 S HA -0.083 4.388 4.470 0.002 0.000 0.221 144 S C 0.703 175.300 174.600 -0.006 0.000 0.975 144 S CA -0.261 57.934 58.200 -0.007 0.000 0.918 144 S CB 0.106 63.302 63.200 -0.007 0.000 0.772 144 S HN -0.030 nan 8.310 nan 0.000 0.531 145 D N 3.092 123.486 120.400 -0.009 0.000 2.382 145 D HA 0.107 4.747 4.640 0.002 0.000 0.259 145 D C 1.286 177.586 176.300 0.000 0.000 1.224 145 D CA 0.428 54.424 54.000 -0.006 0.000 0.894 145 D CB 1.247 42.040 40.800 -0.012 0.000 1.127 145 D HN 0.356 nan 8.370 nan 0.000 0.487 146 S N 1.728 117.431 115.700 0.004 0.000 2.507 146 S HA -0.175 4.296 4.470 0.002 0.000 0.235 146 S C 1.678 176.288 174.600 0.016 0.000 0.988 146 S CA 0.963 59.168 58.200 0.009 0.000 0.944 146 S CB -0.223 62.982 63.200 0.009 0.000 0.762 146 S HN 0.403 nan 8.310 nan 0.000 0.526 147 S N 0.306 116.017 115.700 0.018 0.000 2.558 147 S HA 0.194 4.665 4.470 0.002 0.000 0.217 147 S C 0.531 175.154 174.600 0.039 0.000 0.975 147 S CA -0.413 57.805 58.200 0.031 0.000 0.912 147 S CB -0.456 62.762 63.200 0.030 0.000 0.776 147 S HN 0.535 nan 8.310 nan 0.000 0.526 148 K N 1.768 122.182 120.400 0.022 0.000 2.378 148 K HA 0.277 4.598 4.320 0.002 0.000 0.288 148 K C -0.792 175.831 176.600 0.038 0.000 1.057 148 K CA -0.299 56.000 56.287 0.019 0.000 0.971 148 K CB 0.146 32.640 32.500 -0.010 0.000 0.975 148 K HN 0.357 nan 8.250 nan 0.000 0.475 149 I N 5.433 126.049 120.570 0.077 0.000 2.395 149 I HA 0.023 4.194 4.170 0.002 0.000 0.289 149 I C 1.125 177.279 176.117 0.062 0.000 1.023 149 I CA -0.073 61.272 61.300 0.074 0.000 1.350 149 I CB 1.348 39.405 38.000 0.095 0.000 1.409 149 I HN 0.683 nan 8.210 nan 0.000 0.507 150 K N 2.743 123.165 120.400 0.037 0.000 2.166 150 K HA 0.025 4.346 4.320 0.002 0.000 0.201 150 K C -0.200 176.424 176.600 0.040 0.000 1.052 150 K CA 0.563 56.872 56.287 0.037 0.000 0.969 150 K CB 0.198 32.712 32.500 0.024 0.000 0.761 150 K HN 0.538 nan 8.250 nan 0.000 0.459 151 D N 1.667 122.075 120.400 0.013 0.000 2.517 151 D HA 0.002 4.643 4.640 0.002 0.000 0.220 151 D C 0.475 176.747 176.300 -0.048 0.000 1.158 151 D CA 0.310 54.303 54.000 -0.012 0.000 0.992 151 D CB 1.028 41.816 40.800 -0.020 0.000 1.058 151 D HN 0.199 nan 8.370 nan 0.000 0.516 152 T N -1.798 112.775 114.554 0.032 0.000 3.107 152 T HA -0.069 4.282 4.350 0.002 0.000 0.249 152 T C 0.879 175.615 174.700 0.059 0.000 1.096 152 T CA -0.539 61.641 62.100 0.133 0.000 1.012 152 T CB 0.026 69.198 68.868 0.506 0.000 0.977 152 T HN 0.193 nan 8.240 nan 0.000 0.527 153 Q N 1.761 121.523 119.800 -0.062 0.000 2.330 153 Q HA 0.476 4.817 4.340 0.002 0.000 0.279 153 Q C -0.603 175.336 176.000 -0.101 0.000 1.024 153 Q CA -0.161 55.576 55.803 -0.110 0.000 0.900 153 Q CB 0.503 29.114 28.738 -0.211 0.000 1.221 153 Q HN 0.362 nan 8.270 nan 0.000 0.396 154 A N 3.134 125.943 122.820 -0.018 0.000 2.768 154 A HA 0.433 4.754 4.320 0.002 0.000 0.298 154 A C -0.764 176.865 177.584 0.075 0.000 1.159 154 A CA -0.758 51.292 52.037 0.021 0.000 0.783 154 A CB 0.813 19.902 19.000 0.148 0.000 1.333 154 A HN 0.453 nan 8.150 nan 0.000 0.412 155 V N 2.173 122.129 119.914 0.070 0.000 2.555 155 V HA 0.356 4.477 4.120 0.002 0.000 0.286 155 V C 1.508 177.667 176.094 0.109 0.000 1.044 155 V CA 0.768 63.147 62.300 0.131 0.000 1.026 155 V CB 0.955 32.889 31.823 0.185 0.000 0.981 155 V HN 1.025 nan 8.190 nan 0.000 0.480 156 A N 5.037 127.926 122.820 0.114 0.000 1.861 156 A HA 0.273 4.594 4.320 0.002 0.000 0.212 156 A C 0.571 178.215 177.584 0.099 0.000 1.199 156 A CA 0.946 53.036 52.037 0.088 0.000 0.613 156 A CB 0.007 19.045 19.000 0.065 0.000 0.846 156 A HN 0.629 nan 8.150 nan 0.000 0.446 157 L N -1.604 119.692 121.223 0.123 0.000 2.410 157 L HA 0.620 4.961 4.340 0.002 0.000 0.270 157 L C -1.718 175.280 176.870 0.213 0.000 0.983 157 L CA -0.813 54.100 54.840 0.121 0.000 0.822 157 L CB 2.058 44.139 42.059 0.037 0.000 1.285 157 L HN 0.274 nan 8.230 nan 0.000 0.409 158 Y N 5.414 125.728 120.300 0.022 0.000 2.332 158 Y HA 0.653 5.204 4.550 0.001 0.000 0.326 158 Y C -1.423 174.433 175.900 -0.073 0.000 0.978 158 Y CA -1.480 56.605 58.100 -0.024 0.000 1.205 158 Y CB 1.545 39.986 38.460 -0.031 0.000 1.131 158 Y HN 0.341 nan 8.280 nan 0.000 0.462 159 V N 6.927 126.824 119.914 -0.029 0.000 2.348 159 V HA 0.330 4.451 4.120 0.002 0.000 0.270 159 V C 0.556 176.396 176.094 -0.423 0.000 1.037 159 V CA -0.268 61.929 62.300 -0.171 0.000 0.872 159 V CB 0.831 32.697 31.823 0.072 0.000 1.002 159 V HN 0.886 nan 8.190 nan 0.000 0.464 160 T N 2.083 116.252 114.554 -0.642 0.000 2.810 160 T HA 0.305 4.656 4.350 0.002 0.000 0.277 160 T C 1.098 175.622 174.700 -0.293 0.000 0.973 160 T CA -0.660 61.045 62.100 -0.659 0.000 0.949 160 T CB 0.849 69.299 68.868 -0.697 0.000 1.075 160 T HN 0.570 nan 8.240 nan 0.000 0.537 161 K N 0.392 120.670 120.400 -0.204 0.000 2.281 161 K HA -0.038 4.283 4.320 0.002 0.000 0.203 161 K C 1.989 178.515 176.600 -0.123 0.000 1.046 161 K CA 1.024 57.239 56.287 -0.120 0.000 0.938 161 K CB -0.305 32.147 32.500 -0.080 0.000 0.737 161 K HN 0.457 nan 8.250 nan 0.000 0.458 162 S N 0.490 116.098 115.700 -0.153 0.000 2.575 162 S HA 0.055 4.526 4.470 0.002 0.000 0.215 162 S C 1.052 175.563 174.600 -0.147 0.000 0.966 162 S CA 0.110 58.228 58.200 -0.136 0.000 0.911 162 S CB 0.626 63.747 63.200 -0.132 0.000 0.780 162 S HN 0.444 nan 8.310 nan 0.000 0.514 163 G N 1.603 110.305 108.800 -0.163 0.000 4.464 163 G HA2 0.287 4.248 3.960 0.002 0.000 0.297 163 G HA3 0.287 4.248 3.960 0.002 0.000 0.297 163 G C -0.691 174.120 174.900 -0.148 0.000 1.342 163 G CA -0.411 44.597 45.100 -0.153 0.000 1.335 163 G HN 0.174 nan 8.290 nan 0.000 0.609 164 D N 0.708 121.002 120.400 -0.177 0.000 2.362 164 D HA 0.212 4.853 4.640 0.002 0.000 0.242 164 D C 1.013 177.058 176.300 -0.425 0.000 1.132 164 D CA -0.047 53.803 54.000 -0.250 0.000 0.907 164 D CB 0.438 41.104 40.800 -0.224 0.000 1.195 164 D HN 0.338 nan 8.370 nan 0.000 0.429 165 R N 0.290 120.340 120.500 -0.750 0.000 3.261 165 R HA -0.122 4.219 4.340 0.002 0.000 0.257 165 R C -1.020 174.826 176.300 -0.757 0.000 1.014 165 R CA 0.570 55.706 56.100 -1.606 0.000 0.681 165 R CB -2.262 27.053 30.300 -1.642 0.000 1.155 165 R HN 0.367 nan 8.270 nan 0.000 0.424 166 A N 1.370 124.009 122.820 -0.302 0.000 2.274 166 A HA 0.532 4.853 4.320 0.002 0.000 0.309 166 A C -0.919 176.765 177.584 0.167 0.000 1.226 166 A CA -0.403 51.645 52.037 0.018 0.000 0.853 166 A CB 0.609 19.709 19.000 0.167 0.000 1.146 166 A HN 0.327 nan 8.150 nan 0.000 0.518 167 Y N 2.687 122.848 120.300 -0.231 0.000 2.341 167 Y HA 0.672 5.223 4.550 0.001 0.000 0.338 167 Y C -1.852 173.655 175.900 -0.655 0.000 0.965 167 Y CA -2.113 55.886 58.100 -0.168 0.000 1.108 167 Y CB 1.136 39.661 38.460 0.109 0.000 1.180 167 Y HN 0.521 nan 8.280 nan 0.000 0.458 168 F N 5.659 125.506 119.950 -0.172 0.000 2.496 168 F HA 0.466 4.994 4.527 0.001 0.000 0.341 168 F C -0.200 175.415 175.800 -0.309 0.000 1.134 168 F CA -0.796 57.044 58.000 -0.266 0.000 0.968 168 F CB 1.669 40.561 39.000 -0.179 0.000 1.205 168 F HN 0.294 nan 8.300 nan 0.000 0.436 169 K N 2.278 122.503 120.400 -0.291 0.000 2.376 169 K HA 0.315 4.636 4.320 0.002 0.000 0.257 169 K C -0.597 175.959 176.600 -0.074 0.000 0.939 169 K CA -0.497 55.650 56.287 -0.233 0.000 0.809 169 K CB 1.172 33.418 32.500 -0.424 0.000 1.121 169 K HN 0.612 nan 8.250 nan 0.000 0.425 170 D N 1.839 122.240 120.400 0.000 0.000 2.699 170 D HA -0.148 4.493 4.640 0.002 0.000 0.239 170 D C -1.517 174.818 176.300 0.058 0.000 1.136 170 D CA 0.648 54.665 54.000 0.029 0.000 0.668 170 D CB -0.639 40.165 40.800 0.008 0.000 1.060 170 D HN 0.127 nan 8.370 nan 0.000 0.429 171 V N 0.499 120.479 119.914 0.110 0.000 2.581 171 V HA 0.662 4.783 4.120 0.002 0.000 0.303 171 V C 0.393 176.567 176.094 0.133 0.000 1.041 171 V CA -0.362 62.028 62.300 0.150 0.000 0.907 171 V CB 1.984 33.967 31.823 0.266 0.000 0.994 171 V HN 0.267 nan 8.190 nan 0.000 0.442 172 S N 4.724 120.485 115.700 0.102 0.000 2.449 172 S HA 0.739 5.210 4.470 0.002 0.000 0.310 172 S C -1.004 173.630 174.600 0.058 0.000 1.096 172 S CA -0.590 57.649 58.200 0.064 0.000 1.095 172 S CB 0.516 63.736 63.200 0.033 0.000 1.007 172 S HN 0.543 nan 8.310 nan 0.000 0.474 173 L N 4.875 126.118 121.223 0.032 0.000 2.313 173 L HA 0.661 5.002 4.340 0.002 0.000 0.283 173 L C -0.946 175.899 176.870 -0.042 0.000 1.013 173 L CA -0.968 53.881 54.840 0.014 0.000 0.816 173 L CB 1.848 43.917 42.059 0.018 0.000 1.236 173 L HN 0.353 nan 8.230 nan 0.000 0.419 174 V N 2.331 122.217 119.914 -0.047 0.000 2.448 174 V HA 0.934 5.055 4.120 0.002 0.000 0.295 174 V C 0.356 176.378 176.094 -0.120 0.000 1.025 174 V CA -0.205 62.025 62.300 -0.117 0.000 0.859 174 V CB 1.463 33.228 31.823 -0.096 0.000 0.988 174 V HN 0.989 nan 8.190 nan 0.000 0.431 175 G N 2.725 111.382 108.800 -0.238 0.000 2.490 175 G HA2 0.485 4.446 3.960 0.002 0.000 0.308 175 G HA3 0.485 4.446 3.960 0.002 0.000 0.308 175 G C -1.316 173.323 174.900 -0.436 0.000 1.286 175 G CA -0.189 44.796 45.100 -0.193 0.000 0.825 175 G HN 0.378 nan 8.290 nan 0.000 0.479 176 Y N -0.390 119.859 120.300 -0.086 0.000 3.052 176 Y HA 0.447 4.998 4.550 0.002 0.000 0.176 176 Y C 1.387 177.159 175.900 -0.214 0.000 0.916 176 Y CA 0.114 58.088 58.100 -0.210 0.000 1.720 176 Y CB -0.028 38.243 38.460 -0.314 0.000 1.299 176 Y HN 0.453 nan 8.280 nan 0.000 0.428 177 Q N 1.488 121.235 119.800 -0.089 0.000 2.296 177 Q HA 0.123 4.464 4.340 0.002 0.000 0.262 177 Q C -1.195 174.746 176.000 -0.097 0.000 0.981 177 Q CA 0.131 55.850 55.803 -0.141 0.000 0.905 177 Q CB 0.247 28.860 28.738 -0.209 0.000 1.186 177 Q HN 0.439 nan 8.270 nan 0.000 0.399 178 D N 2.743 123.052 120.400 -0.151 0.000 2.835 178 D HA -0.162 4.479 4.640 0.002 0.000 0.230 178 D C 0.254 176.659 176.300 0.175 0.000 1.130 178 D CA 1.331 55.203 54.000 -0.214 0.000 0.738 178 D CB -1.277 39.187 40.800 -0.560 0.000 1.090 178 D HN 0.708 nan 8.370 nan 0.000 0.433 179 T N -0.826 113.842 114.554 0.191 0.000 2.635 179 T HA -0.147 4.204 4.350 0.002 0.000 0.267 179 T C 0.967 175.794 174.700 0.213 0.000 1.040 179 T CA 0.882 63.082 62.100 0.166 0.000 1.156 179 T CB 0.129 69.060 68.868 0.105 0.000 0.863 179 T HN 0.252 nan 8.240 nan 0.000 0.430 180 L N 0.888 122.269 121.223 0.265 0.000 2.319 180 L HA 0.483 4.824 4.340 0.002 0.000 0.281 180 L C -1.621 175.346 176.870 0.161 0.000 1.005 180 L CA -1.247 53.705 54.840 0.186 0.000 0.828 180 L CB 1.208 43.302 42.059 0.057 0.000 1.227 180 L HN 0.091 nan 8.230 nan 0.000 0.415 181 Y N 6.199 126.434 120.300 -0.107 0.000 2.402 181 Y HA 0.564 5.115 4.550 0.002 0.000 0.332 181 Y C -0.811 175.034 175.900 -0.091 0.000 0.960 181 Y CA -1.629 56.136 58.100 -0.558 0.000 1.228 181 Y CB 1.218 39.366 38.460 -0.520 0.000 1.120 181 Y HN 0.410 nan 8.280 nan 0.000 0.491 182 V N 2.889 122.908 119.914 0.175 0.000 2.334 182 V HA 0.707 4.828 4.120 0.002 0.000 0.281 182 V C -0.118 176.082 176.094 0.177 0.000 1.016 182 V CA -0.574 61.845 62.300 0.199 0.000 0.832 182 V CB 0.942 32.924 31.823 0.264 0.000 0.999 182 V HN 0.655 nan 8.190 nan 0.000 0.439 183 S N 3.510 119.260 115.700 0.083 0.000 2.566 183 S HA 0.892 5.363 4.470 0.002 0.000 0.298 183 S C 0.756 175.365 174.600 0.015 0.000 1.083 183 S CA 0.797 59.033 58.200 0.061 0.000 0.978 183 S CB 1.482 64.683 63.200 0.002 0.000 1.073 183 S HN 2.423 nan 8.310 nan 0.000 0.491 184 G N 3.070 111.884 108.800 0.024 0.000 2.950 184 G HA2 -0.211 3.750 3.960 0.002 0.000 0.299 184 G HA3 -0.211 3.750 3.960 0.002 0.000 0.299 184 G C 0.714 175.620 174.900 0.011 0.000 1.310 184 G CA 0.392 45.490 45.100 -0.004 0.000 0.994 184 G HN 1.427 nan 8.290 nan 0.000 0.575 185 G N 0.304 109.095 108.800 -0.015 0.000 2.666 185 G HA2 0.566 4.527 3.960 0.002 0.000 0.207 185 G HA3 0.566 4.527 3.960 0.002 0.000 0.207 185 G C 0.030 174.942 174.900 0.021 0.000 1.481 185 G CA 0.119 45.206 45.100 -0.021 0.000 1.071 185 G HN 0.830 nan 8.290 nan 0.000 0.572 186 R N -0.338 120.148 120.500 -0.023 0.000 2.346 186 R HA 0.548 4.889 4.340 0.002 0.000 0.311 186 R C -0.334 176.015 176.300 0.082 0.000 0.983 186 R CA -0.240 55.902 56.100 0.070 0.000 0.880 186 R CB 1.731 32.105 30.300 0.123 0.000 1.100 186 R HN 0.610 nan 8.270 nan 0.000 0.453 187 S N 1.608 117.465 115.700 0.262 0.000 2.570 187 S HA 0.701 5.172 4.470 0.002 0.000 0.286 187 S C -1.238 173.600 174.600 0.397 0.000 1.099 187 S CA -0.867 57.524 58.200 0.318 0.000 0.913 187 S CB 1.594 64.967 63.200 0.288 0.000 1.085 187 S HN 0.453 nan 8.310 nan 0.000 0.480 188 F N 1.674 121.684 119.950 0.100 0.000 2.557 188 F HA 0.741 5.268 4.527 0.001 0.000 0.316 188 F C -2.293 173.452 175.800 -0.092 0.000 1.141 188 F CA -1.842 56.155 58.000 -0.005 0.000 0.922 188 F CB 1.178 40.087 39.000 -0.151 0.000 1.194 188 F HN 0.632 nan 8.300 nan 0.000 0.443 189 F N 3.873 123.579 119.950 -0.407 0.000 2.449 189 F HA 0.570 5.097 4.527 0.001 0.000 0.342 189 F C 0.039 175.529 175.800 -0.516 0.000 1.127 189 F CA -0.754 57.081 58.000 -0.275 0.000 0.975 189 F CB 2.052 40.994 39.000 -0.097 0.000 1.146 189 F HN 0.416 nan 8.300 nan 0.000 0.444 190 S N 2.319 117.871 115.700 -0.246 0.000 2.557 190 S HA 0.468 4.939 4.470 0.002 0.000 0.291 190 S C -0.958 173.641 174.600 -0.002 0.000 1.116 190 S CA -0.686 57.380 58.200 -0.224 0.000 0.992 190 S CB 0.642 63.667 63.200 -0.291 0.000 1.028 190 S HN 0.689 nan 8.310 nan 0.000 0.484 191 D N 1.396 121.827 120.400 0.052 0.000 2.723 191 D HA -0.136 4.505 4.640 0.002 0.000 0.236 191 D C 0.222 176.570 176.300 0.080 0.000 1.138 191 D CA 1.256 55.296 54.000 0.068 0.000 0.676 191 D CB -2.352 38.480 40.800 0.052 0.000 1.069 191 D HN 0.739 nan 8.370 nan 0.000 0.430 192 c N -1.096 117.573 118.600 0.114 0.000 2.486 192 c HA 0.828 5.399 4.570 0.002 0.000 0.348 192 c C 0.374 174.526 174.090 0.102 0.000 1.203 192 c CA -1.084 55.328 56.329 0.138 0.000 1.911 192 c CB 2.394 45.048 42.510 0.240 0.000 2.340 192 c HN 0.398 nan 8.230 nan 0.000 0.511 193 R N 1.607 122.155 120.500 0.080 0.000 2.534 193 R HA 0.819 5.160 4.340 0.002 0.000 0.301 193 R C -1.599 174.715 176.300 0.023 0.000 0.961 193 R CA -0.597 55.524 56.100 0.035 0.000 0.871 193 R CB 1.056 31.358 30.300 0.005 0.000 1.170 193 R HN 0.920 nan 8.270 nan 0.000 0.446 194 I N 3.166 123.735 120.570 -0.002 0.000 2.534 194 I HA 0.240 4.411 4.170 0.002 0.000 0.288 194 I C -0.516 175.509 176.117 -0.152 0.000 1.077 194 I CA -0.670 60.619 61.300 -0.019 0.000 1.051 194 I CB 2.267 40.299 38.000 0.054 0.000 1.234 194 I HN 0.674 nan 8.210 nan 0.000 0.425 195 S N 3.908 119.414 115.700 -0.323 0.000 2.566 195 S HA 1.024 5.495 4.470 0.002 0.000 0.298 195 S C -0.346 173.682 174.600 -0.954 0.000 1.083 195 S CA -0.474 57.342 58.200 -0.640 0.000 0.978 195 S CB 2.605 65.541 63.200 -0.439 0.000 1.073 195 S HN 1.069 nan 8.310 nan 0.000 0.491 196 G N 0.294 108.293 108.800 -1.335 0.000 2.321 196 G HA2 0.481 4.442 3.960 0.002 0.000 0.296 196 G HA3 0.481 4.442 3.960 0.002 0.000 0.296 196 G C -0.131 174.465 174.900 -0.506 0.000 1.287 196 G CA 0.151 44.701 45.100 -0.917 0.000 0.846 196 G HN 1.311 nan 8.290 nan 0.000 0.508 197 T N -3.529 111.038 114.554 0.021 0.000 3.463 197 T HA 0.454 4.805 4.350 0.002 0.000 0.203 197 T C 0.333 175.235 174.700 0.336 0.000 0.955 197 T CA 0.668 62.918 62.100 0.249 0.000 1.230 197 T CB -0.059 68.817 68.868 0.012 0.000 1.392 197 T HN 0.940 nan 8.240 nan 0.000 0.361 198 V N 3.449 123.426 119.914 0.105 0.000 2.364 198 V HA 0.367 4.488 4.120 0.002 0.000 0.272 198 V C -0.670 175.464 176.094 0.066 0.000 1.036 198 V CA -0.234 62.134 62.300 0.112 0.000 0.880 198 V CB 0.431 32.265 31.823 0.018 0.000 0.991 198 V HN 0.746 nan 8.190 nan 0.000 0.460 199 D N 3.518 123.980 120.400 0.103 0.000 2.689 199 D HA -0.258 4.383 4.640 0.002 0.000 0.237 199 D C 0.576 176.839 176.300 -0.061 0.000 1.148 199 D CA 1.280 55.228 54.000 -0.087 0.000 0.656 199 D CB -1.038 39.545 40.800 -0.362 0.000 1.050 199 D HN 0.735 nan 8.370 nan 0.000 0.426 200 F N -1.246 118.705 119.950 0.002 0.000 2.748 200 F HA 0.245 4.773 4.527 0.001 0.000 0.299 200 F C 0.624 176.465 175.800 0.069 0.000 1.154 200 F CA -0.245 57.762 58.000 0.011 0.000 1.446 200 F CB 0.093 39.076 39.000 -0.028 0.000 1.112 200 F HN 0.027 nan 8.300 nan 0.000 0.584 201 I N 2.443 122.937 120.570 -0.127 0.000 2.439 201 I HA 0.368 4.539 4.170 0.002 0.000 0.283 201 I C -1.094 175.115 176.117 0.155 0.000 1.023 201 I CA -0.958 60.333 61.300 -0.015 0.000 1.100 201 I CB 1.403 39.233 38.000 -0.284 0.000 1.238 201 I HN 0.076 nan 8.210 nan 0.000 0.445 202 F N 4.061 124.009 119.950 -0.004 0.000 2.645 202 F HA 0.997 5.525 4.527 0.001 0.000 0.310 202 F C -0.076 175.870 175.800 0.244 0.000 1.102 202 F CA -0.952 57.064 58.000 0.027 0.000 0.952 202 F CB 1.499 40.352 39.000 -0.245 0.000 1.326 202 F HN 0.687 nan 8.300 nan 0.000 0.456 203 G N 1.293 110.316 108.800 0.372 0.000 2.353 203 G HA2 0.107 4.068 3.960 0.002 0.000 0.615 203 G HA3 0.107 4.068 3.960 0.002 0.000 0.615 203 G C -0.968 174.122 174.900 0.317 0.000 1.280 203 G CA -0.181 45.178 45.100 0.432 0.000 1.000 203 G HN 1.284 nan 8.290 nan 0.000 0.516 204 D N -0.144 120.400 120.400 0.240 0.000 2.398 204 D HA 0.267 4.908 4.640 0.002 0.000 0.210 204 D C 1.170 177.550 176.300 0.133 0.000 1.094 204 D CA 0.608 54.691 54.000 0.139 0.000 0.839 204 D CB 0.461 41.299 40.800 0.064 0.000 0.963 204 D HN 0.869 nan 8.370 nan 0.000 0.506 205 G N 0.447 109.343 108.800 0.161 0.000 2.634 205 G HA2 0.268 4.229 3.960 0.002 0.000 0.255 205 G HA3 0.268 4.229 3.960 0.002 0.000 0.255 205 G C -0.197 174.813 174.900 0.183 0.000 1.205 205 G CA -0.225 44.965 45.100 0.150 0.000 0.884 205 G HN 0.028 nan 8.290 nan 0.000 0.549 206 T N 0.856 115.517 114.554 0.178 0.000 2.747 206 T HA 0.531 4.882 4.350 0.002 0.000 0.301 206 T C 0.209 175.044 174.700 0.225 0.000 0.952 206 T CA 0.158 62.387 62.100 0.215 0.000 0.983 206 T CB 0.812 69.802 68.868 0.204 0.000 0.930 206 T HN 0.808 nan 8.240 nan 0.000 0.494 207 A N 4.095 127.065 122.820 0.250 0.000 2.332 207 A HA 0.708 5.029 4.320 0.002 0.000 0.300 207 A C -0.816 176.834 177.584 0.110 0.000 1.153 207 A CA -0.733 51.423 52.037 0.198 0.000 0.764 207 A CB 0.744 19.902 19.000 0.265 0.000 1.174 207 A HN 0.693 nan 8.150 nan 0.000 0.467 208 L N 2.827 124.094 121.223 0.072 0.000 2.307 208 L HA 0.839 5.180 4.340 0.002 0.000 0.284 208 L C -1.619 175.281 176.870 0.051 0.000 1.023 208 L CA -0.372 54.579 54.840 0.185 0.000 0.810 208 L CB 0.554 42.781 42.059 0.281 0.000 1.231 208 L HN 0.508 nan 8.230 nan 0.000 0.423 209 F N 4.656 124.800 119.950 0.323 0.000 2.460 209 F HA 0.475 5.002 4.527 0.001 0.000 0.341 209 F C 0.209 176.133 175.800 0.207 0.000 1.130 209 F CA -0.551 57.590 58.000 0.234 0.000 0.962 209 F CB 1.309 40.377 39.000 0.114 0.000 1.171 209 F HN 0.515 nan 8.300 nan 0.000 0.436 210 N N 2.566 121.442 118.700 0.295 0.000 2.314 210 N HA 0.191 4.932 4.740 0.002 0.000 0.294 210 N C -0.387 175.235 175.510 0.187 0.000 1.029 210 N CA -0.322 52.888 53.050 0.268 0.000 0.845 210 N CB 1.175 39.875 38.487 0.355 0.000 1.321 210 N HN 0.741 nan 8.380 nan 0.000 0.481 211 N N 1.746 120.555 118.700 0.182 0.000 2.725 211 N HA -0.177 4.564 4.740 0.002 0.000 0.251 211 N C -1.555 174.033 175.510 0.130 0.000 1.031 211 N CA 0.473 53.609 53.050 0.144 0.000 0.720 211 N CB -1.611 36.951 38.487 0.125 0.000 0.930 211 N HN 0.424 nan 8.380 nan 0.000 0.543 212 c N 0.184 118.874 118.600 0.149 0.000 2.397 212 c HA 0.493 5.064 4.570 0.002 0.000 0.343 212 c C 0.099 174.243 174.090 0.091 0.000 1.188 212 c CA -0.892 55.518 56.329 0.135 0.000 1.992 212 c CB 1.324 43.948 42.510 0.191 0.000 2.358 212 c HN 0.397 nan 8.230 nan 0.000 0.518 213 D N 2.283 122.721 120.400 0.063 0.000 2.317 213 D HA 0.437 5.078 4.640 0.002 0.000 0.234 213 D C -0.608 175.707 176.300 0.025 0.000 1.112 213 D CA 0.156 54.174 54.000 0.030 0.000 0.840 213 D CB 0.857 41.660 40.800 0.006 0.000 1.078 213 D HN 0.348 nan 8.370 nan 0.000 0.486 214 L N 2.450 123.695 121.223 0.036 0.000 2.262 214 L HA 0.400 4.741 4.340 0.002 0.000 0.288 214 L C -0.372 176.524 176.870 0.044 0.000 1.035 214 L CA -0.946 53.951 54.840 0.095 0.000 0.820 214 L CB 1.312 43.448 42.059 0.129 0.000 1.204 214 L HN -0.031 nan 8.230 nan 0.000 0.424 215 V N 2.171 122.026 119.914 -0.097 0.000 2.328 215 V HA 0.225 4.346 4.120 0.002 0.000 0.278 215 V C 0.422 176.247 176.094 -0.448 0.000 1.021 215 V CA -0.325 61.824 62.300 -0.252 0.000 0.838 215 V CB 1.357 33.029 31.823 -0.252 0.000 0.999 215 V HN 0.738 nan 8.190 nan 0.000 0.447 216 S N 5.980 121.409 115.700 -0.451 0.000 2.474 216 S HA 0.447 4.918 4.470 0.002 0.000 0.276 216 S C 0.268 174.564 174.600 -0.507 0.000 1.227 216 S CA -0.538 57.231 58.200 -0.718 0.000 1.050 216 S CB 0.372 62.795 63.200 -1.295 0.000 0.939 216 S HN 0.640 nan 8.310 nan 0.000 0.490 217 R N 1.420 121.763 120.500 -0.262 0.000 2.536 217 R HA 0.284 4.625 4.340 0.002 0.000 0.279 217 R C -0.574 175.833 176.300 0.178 0.000 1.001 217 R CA -0.765 55.308 56.100 -0.045 0.000 1.027 217 R CB 0.716 30.980 30.300 -0.061 0.000 1.096 217 R HN 0.622 nan 8.270 nan 0.000 0.502 218 Y N 1.969 122.311 120.300 0.070 0.000 2.526 218 Y HA 0.007 4.558 4.550 0.002 0.000 0.330 218 Y C -0.253 175.736 175.900 0.149 0.000 1.156 218 Y CA 0.139 58.301 58.100 0.103 0.000 1.419 218 Y CB 0.605 39.097 38.460 0.053 0.000 1.250 218 Y HN 0.234 nan 8.280 nan 0.000 0.540 219 R N 5.844 126.004 120.500 -0.568 0.000 2.272 219 R HA 0.378 4.719 4.340 0.002 0.000 0.323 219 R C 0.503 176.313 176.300 -0.817 0.000 1.002 219 R CA 0.204 56.028 56.100 -0.459 0.000 0.900 219 R CB 1.142 31.329 30.300 -0.188 0.000 1.151 219 R HN 0.919 nan 8.270 nan 0.000 0.507 220 A N 2.425 124.856 122.820 -0.649 0.000 2.067 220 A HA -0.148 4.173 4.320 0.002 0.000 0.219 220 A C 1.247 178.726 177.584 -0.175 0.000 1.158 220 A CA 1.415 53.250 52.037 -0.336 0.000 0.661 220 A CB -0.030 18.962 19.000 -0.014 0.000 0.801 220 A HN 0.669 nan 8.150 nan 0.000 0.452 221 D N -0.806 119.497 120.400 -0.163 0.000 2.339 221 D HA 0.090 4.730 4.640 0.002 0.000 0.217 221 D C -0.012 176.241 176.300 -0.078 0.000 1.050 221 D CA 0.112 54.048 54.000 -0.108 0.000 0.856 221 D CB -0.135 40.590 40.800 -0.125 0.000 0.922 221 D HN 0.133 nan 8.370 nan 0.000 0.518 222 V N 1.190 121.043 119.914 -0.101 0.000 2.398 222 V HA 0.172 4.293 4.120 0.002 0.000 0.286 222 V C 0.463 176.520 176.094 -0.062 0.000 1.026 222 V CA -0.985 61.269 62.300 -0.076 0.000 0.868 222 V CB 1.670 33.436 31.823 -0.095 0.000 0.982 222 V HN -0.071 nan 8.190 nan 0.000 0.443 223 K N 2.201 122.577 120.400 -0.039 0.000 2.355 223 K HA 0.195 4.516 4.320 0.002 0.000 0.270 223 K C 0.596 177.183 176.600 -0.021 0.000 1.003 223 K CA 0.006 56.278 56.287 -0.025 0.000 0.957 223 K CB 0.545 33.033 32.500 -0.019 0.000 0.939 223 K HN 0.672 nan 8.250 nan 0.000 0.482 224 S N 1.028 116.724 115.700 -0.007 0.000 2.575 224 S HA 0.137 4.608 4.470 0.002 0.000 0.295 224 S C 1.148 175.740 174.600 -0.014 0.000 1.267 224 S CA 1.124 59.323 58.200 -0.001 0.000 1.074 224 S CB -0.474 62.731 63.200 0.010 0.000 0.829 224 S HN 0.836 nan 8.310 nan 0.000 0.497 225 G N 4.417 113.204 108.800 -0.021 0.000 2.194 225 G HA2 -0.206 3.755 3.960 0.002 0.000 0.236 225 G HA3 -0.206 3.755 3.960 0.002 0.000 0.236 225 G C 0.027 174.889 174.900 -0.062 0.000 0.987 225 G CA -0.053 45.023 45.100 -0.040 0.000 0.635 225 G HN 0.670 nan 8.290 nan 0.000 0.520 226 N N -0.243 118.423 118.700 -0.057 0.000 2.482 226 N HA 0.580 5.321 4.740 0.002 0.000 0.279 226 N C 0.268 175.719 175.510 -0.098 0.000 1.182 226 N CA -0.375 52.633 53.050 -0.069 0.000 0.969 226 N CB 1.600 40.059 38.487 -0.046 0.000 1.201 226 N HN 0.092 nan 8.380 nan 0.000 0.523 227 V N 1.138 120.983 119.914 -0.115 0.000 2.530 227 V HA 0.067 4.188 4.120 0.002 0.000 0.282 227 V C 1.228 177.155 176.094 -0.277 0.000 1.048 227 V CA 0.179 62.368 62.300 -0.185 0.000 0.997 227 V CB 1.133 32.859 31.823 -0.162 0.000 0.987 227 V HN 0.694 nan 8.190 nan 0.000 0.477 228 S N 2.692 118.138 115.700 -0.422 0.000 2.425 228 S HA 0.337 4.808 4.470 0.002 0.000 0.225 228 S C 0.692 174.805 174.600 -0.811 0.000 1.024 228 S CA 0.832 58.724 58.200 -0.514 0.000 0.951 228 S CB 0.325 63.291 63.200 -0.390 0.000 0.796 228 S HN 1.113 nan 8.310 nan 0.000 0.498 229 G N -0.621 107.386 108.800 -1.321 0.000 2.340 229 G HA2 0.526 4.487 3.960 0.002 0.000 0.299 229 G HA3 0.526 4.487 3.960 0.002 0.000 0.299 229 G C -2.405 171.824 174.900 -1.118 0.000 1.291 229 G CA -0.821 43.633 45.100 -1.077 0.000 0.841 229 G HN 0.149 nan 8.290 nan 0.000 0.500 230 Y N -0.503 119.813 120.300 0.027 0.000 2.396 230 Y HA 0.463 5.014 4.550 0.002 0.000 0.332 230 Y C 0.843 176.719 175.900 -0.041 0.000 1.034 230 Y CA -0.854 57.257 58.100 0.019 0.000 1.057 230 Y CB 1.952 40.400 38.460 -0.019 0.000 1.220 230 Y HN 0.372 nan 8.280 nan 0.000 0.440 231 L N 1.375 122.571 121.223 -0.045 0.000 2.046 231 L HA -0.067 4.274 4.340 0.002 0.000 0.208 231 L C 1.182 177.694 176.870 -0.597 0.000 1.077 231 L CA 1.849 56.343 54.840 -0.577 0.000 0.747 231 L CB -0.460 41.397 42.059 -0.337 0.000 0.896 231 L HN 0.820 nan 8.230 nan 0.000 0.432 232 T N -3.579 110.852 114.554 -0.204 0.000 2.906 232 T HA 0.790 5.141 4.350 0.002 0.000 0.295 232 T C -0.577 174.142 174.700 0.031 0.000 1.061 232 T CA -0.330 61.708 62.100 -0.103 0.000 1.000 232 T CB 2.299 71.135 68.868 -0.052 0.000 1.103 232 T HN 0.082 nan 8.240 nan 0.000 0.486 233 A N 3.218 126.105 122.820 0.112 0.000 3.127 233 A HA 0.633 4.954 4.320 0.002 0.000 0.319 233 A C -2.967 174.837 177.584 0.366 0.000 1.104 233 A CA -1.436 50.723 52.037 0.203 0.000 0.802 233 A CB 0.557 19.588 19.000 0.053 0.000 1.193 233 A HN 0.679 nan 8.150 nan 0.000 0.479 234 P HA 0.175 nan 4.420 nan 0.000 0.275 234 P C 0.433 177.903 177.300 0.285 0.000 1.227 234 P CA 0.113 63.407 63.100 0.324 0.000 0.781 234 P CB 1.489 33.367 31.700 0.297 0.000 0.906 235 S N -0.530 115.299 115.700 0.214 0.000 2.664 235 S HA 0.106 4.577 4.470 0.002 0.000 0.245 235 S C 0.258 174.806 174.600 -0.088 0.000 1.019 235 S CA -0.398 57.775 58.200 -0.045 0.000 0.996 235 S CB -1.060 62.012 63.200 -0.213 0.000 0.878 235 S HN 0.372 nan 8.310 nan 0.000 0.493 236 T N 4.100 118.658 114.554 0.006 0.000 2.849 236 T HA -0.010 4.341 4.350 0.002 0.000 0.289 236 T C 0.286 174.955 174.700 -0.052 0.000 1.010 236 T CA 0.050 62.159 62.100 0.015 0.000 1.161 236 T CB -0.107 68.802 68.868 0.069 0.000 0.989 236 T HN 0.538 nan 8.240 nan 0.000 0.523 237 N N 1.924 120.598 118.700 -0.043 0.000 2.454 237 N HA -0.052 4.689 4.740 0.002 0.000 0.254 237 N C 1.251 176.737 175.510 -0.041 0.000 1.228 237 N CA -0.475 52.542 53.050 -0.054 0.000 0.900 237 N CB 0.410 38.878 38.487 -0.032 0.000 1.089 237 N HN 0.537 nan 8.380 nan 0.000 0.449 238 I N 3.631 124.173 120.570 -0.047 0.000 2.423 238 I HA -0.236 3.935 4.170 0.002 0.000 0.254 238 I C 1.389 177.489 176.117 -0.029 0.000 1.151 238 I CA 1.379 62.658 61.300 -0.035 0.000 1.421 238 I CB -0.320 37.663 38.000 -0.028 0.000 1.079 238 I HN 0.568 nan 8.210 nan 0.000 0.431 239 N N 0.349 119.033 118.700 -0.026 0.000 2.412 239 N HA -0.047 4.694 4.740 0.002 0.000 0.184 239 N C 0.565 176.056 175.510 -0.032 0.000 1.101 239 N CA 0.169 53.202 53.050 -0.027 0.000 0.881 239 N CB -0.081 38.395 38.487 -0.019 0.000 0.969 239 N HN 0.563 nan 8.380 nan 0.000 0.459 240 Q N 1.055 120.840 119.800 -0.025 0.000 2.279 240 Q HA 0.086 4.427 4.340 0.002 0.000 0.256 240 Q C 0.893 176.861 176.000 -0.054 0.000 0.937 240 Q CA -0.288 55.505 55.803 -0.016 0.000 0.933 240 Q CB 1.309 30.058 28.738 0.017 0.000 1.189 240 Q HN -0.176 nan 8.270 nan 0.000 0.417 241 K N 3.172 123.500 120.400 -0.119 0.000 2.057 241 K HA -0.076 4.245 4.320 0.002 0.000 0.206 241 K C -0.655 175.652 176.600 -0.488 0.000 1.050 241 K CA 1.551 57.620 56.287 -0.363 0.000 0.935 241 K CB 0.227 32.422 32.500 -0.508 0.000 0.715 241 K HN 0.551 nan 8.250 nan 0.000 0.439 242 Y N -1.257 119.084 120.300 0.069 0.000 2.409 242 Y HA 0.503 5.054 4.550 0.002 0.000 0.343 242 Y C 0.834 176.821 175.900 0.146 0.000 0.973 242 Y CA -0.699 57.478 58.100 0.129 0.000 1.064 242 Y CB 2.269 40.799 38.460 0.116 0.000 1.207 242 Y HN 0.035 nan 8.280 nan 0.000 0.452 243 G N 1.886 110.890 108.800 0.341 0.000 3.157 243 G HA2 0.399 4.360 3.960 0.002 0.000 0.206 243 G HA3 0.399 4.360 3.960 0.002 0.000 0.206 243 G C -0.755 174.327 174.900 0.302 0.000 1.903 243 G CA -0.761 44.502 45.100 0.273 0.000 0.771 243 G HN 0.440 nan 8.290 nan 0.000 0.750 244 L N 1.502 122.894 121.223 0.282 0.000 2.260 244 L HA 0.532 4.873 4.340 0.002 0.000 0.289 244 L C -0.910 176.101 176.870 0.236 0.000 1.057 244 L CA -0.590 54.428 54.840 0.296 0.000 0.811 244 L CB 1.586 43.773 42.059 0.214 0.000 1.184 244 L HN -0.042 nan 8.230 nan 0.000 0.429 245 V N 5.237 125.334 119.914 0.306 0.000 2.407 245 V HA 0.436 4.557 4.120 0.002 0.000 0.291 245 V C -0.175 176.072 176.094 0.255 0.000 1.018 245 V CA -0.337 62.098 62.300 0.226 0.000 0.842 245 V CB 1.996 33.992 31.823 0.288 0.000 0.996 245 V HN 0.486 nan 8.190 nan 0.000 0.426 246 I N 4.762 125.357 120.570 0.042 0.000 2.355 246 I HA 0.577 4.748 4.170 0.002 0.000 0.288 246 I C 0.337 176.551 176.117 0.162 0.000 0.999 246 I CA 0.089 61.437 61.300 0.080 0.000 1.163 246 I CB 2.165 40.011 38.000 -0.256 0.000 1.316 246 I HN 0.771 nan 8.210 nan 0.000 0.454 247 T N 0.953 115.649 114.554 0.237 0.000 2.876 247 T HA 0.469 4.820 4.350 0.002 0.000 0.289 247 T C 0.040 174.878 174.700 0.231 0.000 1.014 247 T CA -0.870 61.370 62.100 0.234 0.000 0.986 247 T CB 1.000 70.002 68.868 0.224 0.000 1.021 247 T HN 0.656 nan 8.240 nan 0.000 0.458 248 N N 0.675 119.511 118.700 0.227 0.000 2.727 248 N HA -0.161 4.580 4.740 0.002 0.000 0.249 248 N C -0.289 175.335 175.510 0.190 0.000 1.048 248 N CA 0.813 53.990 53.050 0.212 0.000 0.714 248 N CB -1.077 37.522 38.487 0.186 0.000 0.959 248 N HN 0.622 nan 8.380 nan 0.000 0.544 249 S N -0.471 115.337 115.700 0.180 0.000 2.798 249 S HA 0.676 5.147 4.470 0.002 0.000 0.312 249 S C 0.064 174.709 174.600 0.074 0.000 1.122 249 S CA -0.833 57.451 58.200 0.141 0.000 0.949 249 S CB 1.817 65.114 63.200 0.162 0.000 1.235 249 S HN 0.208 nan 8.310 nan 0.000 0.552 250 R N 0.664 121.190 120.500 0.044 0.000 2.502 250 R HA 0.537 4.878 4.340 0.002 0.000 0.300 250 R C -1.732 174.557 176.300 -0.018 0.000 0.984 250 R CA -0.440 55.648 56.100 -0.020 0.000 0.882 250 R CB 1.719 32.015 30.300 -0.007 0.000 1.180 250 R HN 0.284 nan 8.270 nan 0.000 0.444 251 V N 6.045 125.921 119.914 -0.063 0.000 2.318 251 V HA 0.384 4.505 4.120 0.002 0.000 0.271 251 V C 0.117 176.236 176.094 0.041 0.000 1.030 251 V CA -0.370 61.908 62.300 -0.036 0.000 0.844 251 V CB 0.470 32.191 31.823 -0.170 0.000 1.015 251 V HN 0.614 nan 8.190 nan 0.000 0.460 252 I N 3.026 123.598 120.570 0.004 0.000 2.785 252 I HA 0.787 4.958 4.170 0.002 0.000 0.302 252 I C -0.045 175.813 176.117 -0.433 0.000 1.069 252 I CA -1.360 59.871 61.300 -0.114 0.000 1.045 252 I CB 2.168 40.103 38.000 -0.109 0.000 1.236 252 I HN 0.598 nan 8.210 nan 0.000 0.429 253 R N 2.350 122.492 120.500 -0.596 0.000 2.441 253 R HA 0.277 4.618 4.340 0.002 0.000 0.284 253 R C 0.510 176.613 176.300 -0.328 0.000 1.070 253 R CA -0.511 55.205 56.100 -0.639 0.000 1.047 253 R CB 1.507 31.482 30.300 -0.543 0.000 1.016 253 R HN 0.898 nan 8.270 nan 0.000 0.477 254 E N 1.690 121.724 120.200 -0.278 0.000 2.150 254 E HA -0.130 4.220 4.350 0.002 0.000 0.193 254 E C -0.324 176.199 176.600 -0.128 0.000 0.985 254 E CA 1.221 57.515 56.400 -0.177 0.000 0.814 254 E CB 0.282 29.899 29.700 -0.138 0.000 0.752 254 E HN 0.746 nan 8.360 nan 0.000 0.466 255 S N -1.346 114.282 115.700 -0.120 0.000 2.588 255 S HA 0.163 4.634 4.470 0.002 0.000 0.269 255 S C -0.284 174.259 174.600 -0.094 0.000 1.157 255 S CA -0.685 57.452 58.200 -0.105 0.000 0.824 255 S CB 1.146 64.274 63.200 -0.119 0.000 1.126 255 S HN -0.017 nan 8.310 nan 0.000 0.464 256 D N 1.375 121.723 120.400 -0.086 0.000 2.351 256 D HA 0.044 4.685 4.640 0.002 0.000 0.216 256 D C 1.353 177.624 176.300 -0.048 0.000 0.968 256 D CA 0.993 54.956 54.000 -0.061 0.000 0.899 256 D CB -0.226 40.541 40.800 -0.055 0.000 0.907 256 D HN 0.476 nan 8.370 nan 0.000 0.514 257 S N -0.259 115.387 115.700 -0.090 0.000 2.527 257 S HA 0.014 4.484 4.470 0.002 0.000 0.222 257 S C 0.983 175.674 174.600 0.152 0.000 0.985 257 S CA -0.102 58.050 58.200 -0.081 0.000 0.921 257 S CB 0.544 63.477 63.200 -0.446 0.000 0.772 257 S HN 0.032 nan 8.310 nan 0.000 0.529 258 V N 4.778 124.780 119.914 0.146 0.000 2.421 258 V HA 0.138 4.259 4.120 0.002 0.000 0.271 258 V C -2.225 173.961 176.094 0.153 0.000 1.031 258 V CA -1.617 60.805 62.300 0.203 0.000 1.032 258 V CB -0.152 31.715 31.823 0.072 0.000 1.009 258 V HN 0.153 nan 8.190 nan 0.000 0.477 259 P HA 0.205 nan 4.420 nan 0.000 0.270 259 P C -0.115 177.274 177.300 0.148 0.000 1.223 259 P CA -0.135 63.044 63.100 0.132 0.000 0.785 259 P CB 0.525 32.291 31.700 0.111 0.000 0.923 260 A N 2.406 125.290 122.820 0.107 0.000 2.531 260 A HA 0.063 4.384 4.320 0.002 0.000 0.236 260 A C 0.438 178.091 177.584 0.115 0.000 1.062 260 A CA 0.056 52.156 52.037 0.104 0.000 0.760 260 A CB -0.772 18.265 19.000 0.062 0.000 0.995 260 A HN 0.663 nan 8.150 nan 0.000 0.501 261 K N 0.293 120.772 120.400 0.133 0.000 3.077 261 K HA -0.181 4.140 4.320 0.002 0.000 0.264 261 K C 0.768 177.524 176.600 0.260 0.000 1.008 261 K CA 0.885 57.288 56.287 0.194 0.000 0.740 261 K CB -1.925 30.640 32.500 0.108 0.000 1.273 261 K HN 1.008 nan 8.250 nan 0.000 0.477 262 S N -1.664 114.210 115.700 0.289 0.000 2.540 262 S HA 0.122 4.593 4.470 0.002 0.000 0.222 262 S C 0.044 174.723 174.600 0.133 0.000 1.008 262 S CA -0.324 57.998 58.200 0.203 0.000 0.939 262 S CB 0.234 63.543 63.200 0.180 0.000 0.865 262 S HN 0.319 nan 8.310 nan 0.000 0.499 263 Y N 1.424 121.774 120.300 0.084 0.000 2.391 263 Y HA 0.675 5.226 4.550 0.002 0.000 0.341 263 Y C 0.649 176.072 175.900 -0.795 0.000 0.965 263 Y CA -0.760 57.214 58.100 -0.210 0.000 1.067 263 Y CB 1.778 40.180 38.460 -0.097 0.000 1.199 263 Y HN 0.230 nan 8.280 nan 0.000 0.450 264 G N 2.988 111.400 108.800 -0.647 0.000 2.420 264 G HA2 0.355 4.316 3.960 0.002 0.000 0.284 264 G HA3 0.355 4.316 3.960 0.002 0.000 0.284 264 G C 0.560 175.205 174.900 -0.424 0.000 1.177 264 G CA -0.521 44.144 45.100 -0.726 0.000 0.841 264 G HN 0.851 nan 8.290 nan 0.000 0.527 265 L N 1.119 121.939 121.223 -0.672 0.000 2.141 265 L HA 0.195 4.536 4.340 0.002 0.000 0.209 265 L C 1.503 178.198 176.870 -0.291 0.000 1.094 265 L CA 1.272 55.679 54.840 -0.723 0.000 0.763 265 L CB -0.366 40.737 42.059 -1.593 0.000 0.908 265 L HN 0.682 nan 8.230 nan 0.000 0.437 266 G N -0.361 108.376 108.800 -0.105 0.000 2.519 266 G HA2 0.525 4.485 3.960 0.002 0.000 0.292 266 G HA3 0.525 4.485 3.960 0.002 0.000 0.292 266 G C -1.632 173.321 174.900 0.087 0.000 1.507 266 G CA -0.842 44.269 45.100 0.018 0.000 0.806 266 G HN 0.112 nan 8.290 nan 0.000 0.523 267 R N 0.085 120.662 120.500 0.129 0.000 2.771 267 R HA 0.752 5.093 4.340 0.002 0.000 0.274 267 R C -3.104 173.478 176.300 0.470 0.000 0.987 267 R CA -2.015 54.262 56.100 0.295 0.000 0.908 267 R CB 2.648 32.925 30.300 -0.038 0.000 1.213 267 R HN 0.297 nan 8.270 nan 0.000 0.468 268 P HA 0.054 nan 4.420 nan 0.000 0.284 268 P C -1.350 176.203 177.300 0.421 0.000 1.343 268 P CA -0.234 63.137 63.100 0.452 0.000 0.826 268 P CB 0.201 32.106 31.700 0.341 0.000 0.956 269 W N 6.196 127.564 121.300 0.114 0.000 2.358 269 W HA 0.183 4.844 4.660 0.001 0.000 0.307 269 W C -0.469 175.985 176.519 -0.108 0.000 1.203 269 W CA -0.170 57.204 57.345 0.048 0.000 1.279 269 W CB -0.059 29.438 29.460 0.061 0.000 1.264 269 W HN 0.453 nan 8.180 nan 0.000 0.474 270 H N 7.812 126.640 119.070 -0.403 0.000 2.683 270 H HA 0.226 4.782 4.556 0.002 0.000 0.270 270 H C -2.043 172.919 175.328 -0.609 0.000 1.201 270 H CA -1.703 53.959 56.048 -0.643 0.000 1.277 270 H CB 0.644 29.775 29.762 -1.051 0.000 1.400 270 H HN 0.049 nan 8.280 nan 0.000 0.504 271 P HA -0.039 nan 4.420 nan 0.000 0.268 271 P C 0.093 177.251 177.300 -0.236 0.000 1.205 271 P CA -0.025 62.610 63.100 -0.776 0.000 0.771 271 P CB 0.592 31.663 31.700 -1.050 0.000 0.858 272 T N 3.189 117.725 114.554 -0.030 0.000 2.871 272 T HA 0.207 4.558 4.350 0.002 0.000 0.296 272 T C 0.192 174.821 174.700 -0.119 0.000 0.998 272 T CA 0.625 62.725 62.100 -0.001 0.000 1.162 272 T CB -0.609 68.302 68.868 0.070 0.000 0.947 272 T HN 0.354 nan 8.240 nan 0.000 0.536 273 T N 2.889 117.298 114.554 -0.240 0.000 2.933 273 T HA 0.329 4.680 4.350 0.002 0.000 0.305 273 T C -0.033 174.226 174.700 -0.736 0.000 1.092 273 T CA -0.743 61.052 62.100 -0.509 0.000 1.008 273 T CB 1.651 70.105 68.868 -0.690 0.000 1.102 273 T HN 0.444 nan 8.240 nan 0.000 0.469 274 T N 3.695 117.878 114.554 -0.617 0.000 2.737 274 T HA 0.519 4.870 4.350 0.002 0.000 0.296 274 T C -0.631 173.664 174.700 -0.675 0.000 0.922 274 T CA 0.094 61.910 62.100 -0.474 0.000 1.079 274 T CB -0.356 68.372 68.868 -0.234 0.000 0.892 274 T HN 0.285 nan 8.240 nan 0.000 0.514 275 F N 0.569 120.415 119.950 -0.174 0.000 2.613 275 F HA 0.360 4.888 4.527 0.002 0.000 0.342 275 F C 1.866 177.659 175.800 -0.013 0.000 1.066 275 F CA -1.194 56.742 58.000 -0.107 0.000 1.002 275 F CB 0.984 39.896 39.000 -0.148 0.000 1.319 275 F HN 0.523 nan 8.300 nan 0.000 0.495 276 S N -0.691 115.151 115.700 0.238 0.000 2.419 276 S HA -0.187 4.284 4.470 0.002 0.000 0.235 276 S C 0.862 175.557 174.600 0.157 0.000 1.019 276 S CA 1.514 59.801 58.200 0.146 0.000 0.982 276 S CB -0.599 62.668 63.200 0.112 0.000 0.789 276 S HN 0.735 nan 8.310 nan 0.000 0.490 277 D N 0.574 121.112 120.400 0.230 0.000 2.427 277 D HA 0.442 5.083 4.640 0.002 0.000 0.224 277 D C 0.845 177.334 176.300 0.315 0.000 1.157 277 D CA 0.322 54.453 54.000 0.218 0.000 0.828 277 D CB -0.068 40.830 40.800 0.164 0.000 0.974 277 D HN 0.622 nan 8.370 nan 0.000 0.498 278 G N 0.221 109.217 108.800 0.326 0.000 2.343 278 G HA2 -0.018 3.943 3.960 0.002 0.000 0.465 278 G HA3 -0.018 3.943 3.960 0.002 0.000 0.465 278 G C -1.556 173.520 174.900 0.293 0.000 1.282 278 G CA -1.063 44.228 45.100 0.319 0.000 0.996 278 G HN 0.345 nan 8.290 nan 0.000 0.521 279 R N 0.480 121.126 120.500 0.244 0.000 2.288 279 R HA 0.717 5.058 4.340 0.002 0.000 0.326 279 R C -0.502 175.926 176.300 0.213 0.000 0.959 279 R CA -0.774 55.369 56.100 0.073 0.000 0.834 279 R CB 0.574 30.888 30.300 0.024 0.000 1.157 279 R HN 1.075 nan 8.270 nan 0.000 0.470 280 Y N 0.400 120.810 120.300 0.184 0.000 2.750 280 Y HA 0.580 5.131 4.550 0.002 0.000 0.335 280 Y C -1.216 174.821 175.900 0.228 0.000 1.252 280 Y CA -1.494 56.714 58.100 0.180 0.000 1.064 280 Y CB 0.476 39.033 38.460 0.162 0.000 1.321 280 Y HN 0.489 nan 8.280 nan 0.000 0.451 281 A N 1.715 124.786 122.820 0.418 0.000 2.522 281 A HA 0.159 4.480 4.320 0.002 0.000 0.256 281 A C -0.163 177.625 177.584 0.340 0.000 1.086 281 A CA 0.350 52.573 52.037 0.309 0.000 0.763 281 A CB -0.471 18.771 19.000 0.403 0.000 1.024 281 A HN 0.624 nan 8.150 nan 0.000 0.502 282 D N 3.854 124.360 120.400 0.176 0.000 2.389 282 D HA 0.137 4.778 4.640 0.002 0.000 0.263 282 D C -1.496 174.915 176.300 0.183 0.000 1.255 282 D CA -1.608 52.529 54.000 0.228 0.000 0.914 282 D CB 0.950 41.798 40.800 0.080 0.000 1.116 282 D HN 0.198 nan 8.370 nan 0.000 0.502 283 P HA -0.054 nan 4.420 nan 0.000 0.221 283 P C 0.556 177.944 177.300 0.146 0.000 1.150 283 P CA 0.700 63.925 63.100 0.209 0.000 0.800 283 P CB 0.316 32.085 31.700 0.116 0.000 0.787 284 N N -0.640 118.087 118.700 0.044 0.000 2.336 284 N HA 0.085 4.826 4.740 0.002 0.000 0.189 284 N C 0.500 175.946 175.510 -0.107 0.000 1.113 284 N CA 0.132 53.175 53.050 -0.012 0.000 0.858 284 N CB -0.076 38.410 38.487 -0.001 0.000 0.970 284 N HN 0.021 nan 8.380 nan 0.000 0.471 285 A N 1.235 123.910 122.820 -0.240 0.000 2.990 285 A HA 0.309 4.630 4.320 0.002 0.000 0.282 285 A C 0.206 177.362 177.584 -0.713 0.000 1.688 285 A CA -0.255 51.521 52.037 -0.436 0.000 1.391 285 A CB -1.063 17.621 19.000 -0.527 0.000 1.112 285 A HN 0.147 nan 8.150 nan 0.000 0.588 286 I N 2.590 122.949 120.570 -0.352 0.000 2.313 286 I HA 0.235 4.406 4.170 0.002 0.000 0.286 286 I C 1.205 177.213 176.117 -0.180 0.000 1.091 286 I CA -0.263 60.884 61.300 -0.255 0.000 1.216 286 I CB 1.031 38.974 38.000 -0.096 0.000 1.434 286 I HN 0.559 nan 8.210 nan 0.000 0.487 287 G N 4.522 113.218 108.800 -0.173 0.000 2.544 287 G HA2 0.147 4.108 3.960 0.002 0.000 0.242 287 G HA3 0.147 4.108 3.960 0.002 0.000 0.242 287 G C -0.566 174.374 174.900 0.067 0.000 1.247 287 G CA -0.229 44.875 45.100 0.006 0.000 0.840 287 G HN 0.605 nan 8.290 nan 0.000 0.578 288 Q N -0.045 119.860 119.800 0.174 0.000 2.331 288 Q HA 0.502 4.843 4.340 0.002 0.000 0.267 288 Q C -1.169 175.012 176.000 0.300 0.000 1.006 288 Q CA -0.486 55.461 55.803 0.240 0.000 0.818 288 Q CB 1.509 30.389 28.738 0.237 0.000 1.276 288 Q HN 0.424 nan 8.270 nan 0.000 0.450 289 T N 2.953 117.706 114.554 0.332 0.000 2.881 289 T HA 0.462 4.813 4.350 0.002 0.000 0.291 289 T C -1.162 173.666 174.700 0.214 0.000 0.990 289 T CA -0.418 61.802 62.100 0.200 0.000 0.976 289 T CB 1.347 70.322 68.868 0.178 0.000 0.970 289 T HN 0.369 nan 8.240 nan 0.000 0.438 290 V N 4.079 124.042 119.914 0.082 0.000 2.531 290 V HA 0.560 4.681 4.120 0.002 0.000 0.301 290 V C -1.029 175.021 176.094 -0.072 0.000 1.034 290 V CA -0.930 61.423 62.300 0.088 0.000 0.865 290 V CB 1.352 33.079 31.823 -0.161 0.000 0.995 290 V HN 0.815 nan 8.190 nan 0.000 0.424 291 F N 5.236 125.305 119.950 0.198 0.000 2.415 291 F HA 0.723 5.251 4.527 0.001 0.000 0.348 291 F C -0.210 175.687 175.800 0.161 0.000 1.119 291 F CA -0.534 57.553 58.000 0.144 0.000 1.069 291 F CB 1.539 40.592 39.000 0.088 0.000 1.124 291 F HN 0.222 nan 8.300 nan 0.000 0.472 292 L N 3.087 124.499 121.223 0.315 0.000 2.362 292 L HA 0.418 4.759 4.340 0.002 0.000 0.275 292 L C -0.104 176.960 176.870 0.323 0.000 0.998 292 L CA -0.852 54.193 54.840 0.341 0.000 0.820 292 L CB 1.643 43.871 42.059 0.282 0.000 1.270 292 L HN 0.602 nan 8.230 nan 0.000 0.415 293 N N 0.165 119.058 118.700 0.322 0.000 2.714 293 N HA -0.184 4.557 4.740 0.002 0.000 0.252 293 N C -0.773 174.943 175.510 0.344 0.000 1.014 293 N CA 0.984 54.218 53.050 0.307 0.000 0.735 293 N CB -0.853 37.797 38.487 0.271 0.000 0.924 293 N HN 0.677 nan 8.380 nan 0.000 0.540 294 T N -0.162 114.536 114.554 0.240 0.000 2.807 294 T HA 0.491 4.842 4.350 0.002 0.000 0.279 294 T C 0.296 174.790 174.700 -0.344 0.000 0.993 294 T CA -0.713 61.427 62.100 0.067 0.000 0.970 294 T CB 1.317 70.296 68.868 0.186 0.000 0.950 294 T HN 0.270 nan 8.240 nan 0.000 0.441 295 S N 3.711 119.019 115.700 -0.654 0.000 2.580 295 S HA 0.688 5.159 4.470 0.002 0.000 0.274 295 S C -0.306 174.012 174.600 -0.470 0.000 1.329 295 S CA -0.764 56.843 58.200 -0.988 0.000 1.036 295 S CB 0.256 62.926 63.200 -0.884 0.000 0.919 295 S HN 0.656 nan 8.310 nan 0.000 0.515 296 M N 2.495 121.849 119.600 -0.410 0.000 2.213 296 M HA 0.345 4.826 4.480 0.002 0.000 0.286 296 M C -0.952 175.227 176.300 -0.201 0.000 1.008 296 M CA -0.645 54.470 55.300 -0.308 0.000 0.937 296 M CB 2.118 34.480 32.600 -0.398 0.000 1.600 296 M HN 0.706 nan 8.290 nan 0.000 0.450 297 D N 1.427 121.782 120.400 -0.074 0.000 2.377 297 D HA 0.096 4.737 4.640 0.002 0.000 0.245 297 D C 0.768 177.059 176.300 -0.015 0.000 1.196 297 D CA 0.237 54.256 54.000 0.032 0.000 0.962 297 D CB 0.885 41.782 40.800 0.161 0.000 1.127 297 D HN 0.703 nan 8.370 nan 0.000 0.471 298 N N 0.727 119.448 118.700 0.036 0.000 2.515 298 N HA -0.175 4.566 4.740 0.002 0.000 0.191 298 N C 1.308 176.835 175.510 0.029 0.000 1.182 298 N CA 0.683 53.729 53.050 -0.007 0.000 0.879 298 N CB -0.548 37.944 38.487 0.009 0.000 0.984 298 N HN 0.483 nan 8.380 nan 0.000 0.453 299 H N -0.445 118.603 119.070 -0.037 0.000 2.491 299 H HA 0.044 4.601 4.556 0.001 0.000 0.290 299 H C 0.185 175.526 175.328 0.021 0.000 1.050 299 H CA 0.044 56.104 56.048 0.020 0.000 1.309 299 H CB -0.169 29.597 29.762 0.007 0.000 1.392 299 H HN 0.090 nan 8.280 nan 0.000 0.554 300 I N 2.889 123.126 120.570 -0.554 0.000 2.471 300 I HA -0.091 4.080 4.170 0.002 0.000 0.286 300 I C 0.986 176.933 176.117 -0.283 0.000 1.079 300 I CA -0.314 60.661 61.300 -0.541 0.000 1.398 300 I CB 0.265 37.864 38.000 -0.669 0.000 1.403 300 I HN 0.280 nan 8.210 nan 0.000 0.530 301 Y N 4.012 124.192 120.300 -0.200 0.000 2.462 301 Y HA 0.614 5.165 4.550 0.002 0.000 0.253 301 Y C 0.905 176.713 175.900 -0.153 0.000 1.095 301 Y CA -0.015 58.003 58.100 -0.137 0.000 1.283 301 Y CB -0.049 38.364 38.460 -0.078 0.000 1.138 301 Y HN 0.668 nan 8.280 nan 0.000 0.522 302 G N -0.535 107.991 108.800 -0.457 0.000 2.250 302 G HA2 -0.058 3.903 3.960 0.002 0.000 0.252 302 G HA3 -0.058 3.903 3.960 0.002 0.000 0.252 302 G C -1.485 173.093 174.900 -0.536 0.000 1.325 302 G CA -0.902 43.956 45.100 -0.404 0.000 1.091 302 G HN 0.214 nan 8.290 nan 0.000 0.476 303 W N 0.379 121.681 121.300 0.003 0.000 2.260 303 W HA 0.729 5.389 4.660 0.001 0.000 0.366 303 W C 0.133 176.794 176.519 0.238 0.000 1.315 303 W CA 0.133 57.505 57.345 0.045 0.000 1.458 303 W CB 1.144 30.687 29.460 0.138 0.000 1.255 303 W HN 0.610 nan 8.180 nan 0.000 0.671 304 D N -0.585 120.145 120.400 0.549 0.000 2.596 304 D HA 0.230 4.871 4.640 0.002 0.000 0.262 304 D C -1.032 175.514 176.300 0.410 0.000 1.210 304 D CA -0.706 53.577 54.000 0.472 0.000 0.873 304 D CB 1.845 42.978 40.800 0.555 0.000 1.408 304 D HN 0.374 nan 8.370 nan 0.000 0.441 305 K N -0.011 120.588 120.400 0.332 0.000 2.148 305 K HA 0.710 5.031 4.320 0.002 0.000 0.239 305 K C -0.463 176.370 176.600 0.389 0.000 1.018 305 K CA -0.740 55.764 56.287 0.362 0.000 0.923 305 K CB 1.952 34.638 32.500 0.311 0.000 1.117 305 K HN 0.429 nan 8.250 nan 0.000 0.477 306 M N 1.154 121.037 119.600 0.472 0.000 2.465 306 M HA 0.195 4.676 4.480 0.002 0.000 0.284 306 M C -1.541 174.890 176.300 0.219 0.000 1.212 306 M CA -0.408 55.093 55.300 0.335 0.000 0.910 306 M CB 2.581 35.331 32.600 0.249 0.000 1.725 306 M HN 0.988 nan 8.290 nan 0.000 0.477 307 S N 1.963 117.515 115.700 -0.247 0.000 2.638 307 S HA 1.015 5.486 4.470 0.002 0.000 0.298 307 S C -0.353 174.139 174.600 -0.181 0.000 1.111 307 S CA -0.149 57.639 58.200 -0.687 0.000 1.027 307 S CB 1.938 64.142 63.200 -1.660 0.000 1.064 307 S HN 0.978 nan 8.310 nan 0.000 0.525 308 G N 0.882 109.599 108.800 -0.138 0.000 2.870 308 G HA2 0.621 4.582 3.960 0.002 0.000 0.299 308 G HA3 0.621 4.582 3.960 0.002 0.000 0.299 308 G C -1.725 173.161 174.900 -0.025 0.000 1.324 308 G CA -0.890 44.256 45.100 0.076 0.000 0.808 308 G HN 0.594 nan 8.290 nan 0.000 0.535 309 K N 1.305 121.751 120.400 0.077 0.000 2.244 309 K HA 0.382 4.703 4.320 0.002 0.000 0.260 309 K C -0.683 175.990 176.600 0.120 0.000 0.951 309 K CA -0.547 55.771 56.287 0.051 0.000 0.826 309 K CB 2.062 34.602 32.500 0.067 0.000 1.108 309 K HN 0.790 nan 8.250 nan 0.000 0.433 310 D N 0.714 121.130 120.400 0.027 0.000 2.478 310 D HA 0.039 4.680 4.640 0.002 0.000 0.269 310 D C 0.847 177.064 176.300 -0.137 0.000 1.232 310 D CA -0.366 53.623 54.000 -0.019 0.000 1.059 310 D CB 0.580 41.318 40.800 -0.104 0.000 1.104 310 D HN 0.412 nan 8.370 nan 0.000 0.566 311 K N -0.913 119.171 120.400 -0.527 0.000 2.442 311 K HA -0.070 4.251 4.320 0.002 0.000 0.198 311 K C 0.360 176.803 176.600 -0.262 0.000 1.044 311 K CA 0.834 56.670 56.287 -0.752 0.000 0.948 311 K CB -0.339 31.490 32.500 -1.118 0.000 0.762 311 K HN 0.198 nan 8.250 nan 0.000 0.472 312 N N 0.321 118.918 118.700 -0.171 0.000 2.236 312 N HA 0.060 4.801 4.740 0.002 0.000 0.196 312 N C 0.757 176.240 175.510 -0.044 0.000 1.114 312 N CA 0.826 53.822 53.050 -0.089 0.000 0.859 312 N CB 1.275 39.711 38.487 -0.085 0.000 0.982 312 N HN 0.512 nan 8.380 nan 0.000 0.493 313 G N 1.004 109.787 108.800 -0.029 0.000 2.157 313 G HA2 -0.258 3.703 3.960 0.002 0.000 0.248 313 G HA3 -0.258 3.703 3.960 0.002 0.000 0.248 313 G C -0.208 174.682 174.900 -0.016 0.000 0.979 313 G CA -0.256 44.843 45.100 -0.002 0.000 0.650 313 G HN 0.379 nan 8.290 nan 0.000 0.529 314 N N 0.714 119.391 118.700 -0.038 0.000 2.515 314 N HA 0.516 5.257 4.740 0.002 0.000 0.279 314 N C 0.364 175.831 175.510 -0.072 0.000 1.164 314 N CA 0.135 53.157 53.050 -0.046 0.000 0.982 314 N CB 0.659 39.116 38.487 -0.050 0.000 1.170 314 N HN 0.110 nan 8.380 nan 0.000 0.474 315 T N 1.517 116.021 114.554 -0.083 0.000 2.908 315 T HA 0.122 4.473 4.350 0.002 0.000 0.301 315 T C 0.049 174.619 174.700 -0.217 0.000 1.019 315 T CA 0.334 62.333 62.100 -0.168 0.000 1.152 315 T CB -0.150 68.636 68.868 -0.135 0.000 0.966 315 T HN 0.323 nan 8.240 nan 0.000 0.540 316 I N 2.698 123.043 120.570 -0.375 0.000 2.533 316 I HA 0.521 4.692 4.170 0.002 0.000 0.290 316 I C -1.556 174.100 176.117 -0.767 0.000 1.056 316 I CA -1.244 59.775 61.300 -0.470 0.000 1.057 316 I CB 1.454 39.172 38.000 -0.472 0.000 1.240 316 I HN 0.652 nan 8.210 nan 0.000 0.423 317 W N 6.660 127.656 121.300 -0.508 0.000 2.469 317 W HA 0.511 5.171 4.660 0.002 0.000 0.320 317 W C -1.113 175.036 176.519 -0.617 0.000 1.086 317 W CA -0.317 56.779 57.345 -0.415 0.000 1.211 317 W CB 1.333 30.685 29.460 -0.180 0.000 1.298 317 W HN 0.181 nan 8.180 nan 0.000 0.525 318 F N 3.522 123.559 119.950 0.146 0.000 2.444 318 F HA 0.359 4.887 4.527 0.002 0.000 0.342 318 F C 0.373 176.256 175.800 0.139 0.000 1.121 318 F CA -1.025 56.989 58.000 0.024 0.000 0.997 318 F CB 0.669 39.561 39.000 -0.180 0.000 1.130 318 F HN 0.198 nan 8.300 nan 0.000 0.454 319 N N 4.784 123.623 118.700 0.232 0.000 2.487 319 N HA 0.295 5.036 4.740 0.002 0.000 0.292 319 N C -1.848 173.718 175.510 0.094 0.000 1.108 319 N CA -1.777 51.371 53.050 0.164 0.000 0.956 319 N CB 1.593 40.133 38.487 0.090 0.000 1.176 319 N HN 0.209 nan 8.380 nan 0.000 0.484 320 P HA -0.157 nan 4.420 nan 0.000 0.217 320 P C 0.969 178.163 177.300 -0.176 0.000 1.150 320 P CA 1.351 64.494 63.100 0.071 0.000 0.832 320 P CB 0.322 32.267 31.700 0.407 0.000 0.787 321 E N 0.358 120.521 120.200 -0.061 0.000 2.265 321 E HA -0.182 4.169 4.350 0.002 0.000 0.196 321 E C 0.648 177.170 176.600 -0.130 0.000 0.996 321 E CA 1.134 57.479 56.400 -0.091 0.000 0.832 321 E CB -0.933 28.759 29.700 -0.013 0.000 0.756 321 E HN 0.250 nan 8.360 nan 0.000 0.491 322 D N 0.637 120.964 120.400 -0.120 0.000 2.339 322 D HA 0.121 4.762 4.640 0.002 0.000 0.217 322 D C 0.076 176.262 176.300 -0.190 0.000 1.050 322 D CA 0.164 54.106 54.000 -0.096 0.000 0.856 322 D CB 0.529 41.325 40.800 -0.007 0.000 0.922 322 D HN 0.017 nan 8.370 nan 0.000 0.518 323 S N -0.245 115.198 115.700 -0.428 0.000 2.747 323 S HA 0.436 4.907 4.470 0.002 0.000 0.300 323 S C 0.502 174.647 174.600 -0.759 0.000 1.121 323 S CA -0.799 56.984 58.200 -0.694 0.000 0.995 323 S CB 1.866 64.275 63.200 -1.319 0.000 1.113 323 S HN -0.045 nan 8.310 nan 0.000 0.547 324 R N 0.976 121.116 120.500 -0.600 0.000 4.071 324 R HA 0.263 4.604 4.340 0.002 0.000 0.220 324 R C -1.360 174.724 176.300 -0.359 0.000 1.614 324 R CA 0.003 55.924 56.100 -0.299 0.000 1.505 324 R CB -0.361 29.992 30.300 0.090 0.000 1.384 324 R HN 0.273 nan 8.270 nan 0.000 0.758 325 F N 1.740 121.037 119.950 -1.088 0.000 2.375 325 F HA 0.442 4.970 4.527 0.002 0.000 0.361 325 F C -0.122 174.880 175.800 -1.329 0.000 1.117 325 F CA -1.582 55.583 58.000 -1.391 0.000 1.037 325 F CB 0.423 38.113 39.000 -2.184 0.000 1.192 325 F HN 0.062 nan 8.300 nan 0.000 0.452 326 F N 0.587 120.584 119.950 0.079 0.000 2.613 326 F HA 0.574 5.102 4.527 0.001 0.000 0.314 326 F C -0.203 175.860 175.800 0.439 0.000 1.075 326 F CA -1.013 57.132 58.000 0.241 0.000 0.945 326 F CB 2.039 41.108 39.000 0.116 0.000 1.310 326 F HN 0.277 nan 8.300 nan 0.000 0.467 327 E N 0.202 120.756 120.200 0.591 0.000 2.336 327 E HA 0.464 4.815 4.350 0.002 0.000 0.267 327 E C -2.060 174.787 176.600 0.411 0.000 0.906 327 E CA -1.102 55.580 56.400 0.469 0.000 0.781 327 E CB 3.206 33.114 29.700 0.345 0.000 1.261 327 E HN 0.541 nan 8.360 nan 0.000 0.436 328 Y N 1.209 121.632 120.300 0.205 0.000 2.332 328 Y HA 0.208 4.759 4.550 0.002 0.000 0.325 328 Y C -0.886 175.108 175.900 0.156 0.000 1.054 328 Y CA -0.910 57.283 58.100 0.155 0.000 1.119 328 Y CB 0.882 39.415 38.460 0.121 0.000 1.168 328 Y HN 0.545 nan 8.280 nan 0.000 0.439 329 K N 2.748 122.956 120.400 -0.321 0.000 3.156 329 K HA -0.169 4.152 4.320 0.002 0.000 0.266 329 K C -0.257 176.371 176.600 0.048 0.000 0.966 329 K CA 1.040 57.187 56.287 -0.234 0.000 0.719 329 K CB -1.319 30.913 32.500 -0.446 0.000 1.333 329 K HN 0.621 nan 8.250 nan 0.000 0.468 330 S N 0.197 115.939 115.700 0.071 0.000 2.573 330 S HA 0.295 4.766 4.470 0.002 0.000 0.277 330 S C -0.025 174.658 174.600 0.138 0.000 1.346 330 S CA -0.206 58.034 58.200 0.066 0.000 1.034 330 S CB 0.215 63.386 63.200 -0.049 0.000 0.879 330 S HN 0.375 nan 8.310 nan 0.000 0.528 331 Y N -1.445 118.826 120.300 -0.049 0.000 2.705 331 Y HA 0.834 5.386 4.550 0.003 0.000 0.332 331 Y C 0.108 175.978 175.900 -0.050 0.000 1.157 331 Y CA -0.760 57.313 58.100 -0.044 0.000 1.091 331 Y CB 0.413 38.856 38.460 -0.028 0.000 1.301 331 Y HN 1.063 nan 8.280 nan 0.000 0.488 332 G N -0.345 108.489 108.800 0.057 0.000 2.712 332 G HA2 0.255 4.216 3.960 0.002 0.000 0.683 332 G HA3 0.255 4.216 3.960 0.002 0.000 0.683 332 G C 0.452 175.325 174.900 -0.045 0.000 1.320 332 G CA 0.005 45.083 45.100 -0.037 0.000 0.847 332 G HN 1.701 nan 8.290 nan 0.000 0.553 333 A N -0.581 122.214 122.820 -0.043 0.000 2.067 333 A HA 0.374 4.695 4.320 0.002 0.000 0.219 333 A C 2.559 180.102 177.584 -0.069 0.000 1.158 333 A CA 2.353 54.368 52.037 -0.036 0.000 0.661 333 A CB -0.496 18.494 19.000 -0.017 0.000 0.801 333 A HN 2.319 nan 8.150 nan 0.000 0.452 334 G N -1.200 107.526 108.800 -0.124 0.000 2.985 334 G HA2 0.374 4.335 3.960 0.002 0.000 0.209 334 G HA3 0.374 4.335 3.960 0.002 0.000 0.209 334 G C 0.527 175.304 174.900 -0.205 0.000 1.165 334 G CA 0.575 45.561 45.100 -0.190 0.000 0.776 334 G HN 0.740 nan 8.290 nan 0.000 0.541 335 A N 1.292 124.023 122.820 -0.149 0.000 2.774 335 A HA 0.628 4.949 4.320 0.002 0.000 0.326 335 A C 0.243 177.790 177.584 -0.062 0.000 1.478 335 A CA -0.279 51.684 52.037 -0.123 0.000 1.099 335 A CB -0.037 18.909 19.000 -0.090 0.000 1.148 335 A HN 0.106 nan 8.150 nan 0.000 0.519 336 T N 0.714 115.232 114.554 -0.061 0.000 2.895 336 T HA 0.536 4.887 4.350 0.002 0.000 0.283 336 T C -0.182 174.523 174.700 0.009 0.000 1.014 336 T CA -0.530 61.559 62.100 -0.018 0.000 1.037 336 T CB 1.767 70.628 68.868 -0.012 0.000 1.006 336 T HN 0.222 nan 8.240 nan 0.000 0.468 337 V N 3.070 123.002 119.914 0.030 0.000 2.384 337 V HA 0.744 4.865 4.120 0.002 0.000 0.287 337 V C 0.081 176.213 176.094 0.063 0.000 1.020 337 V CA -0.431 61.904 62.300 0.057 0.000 0.850 337 V CB 0.962 32.819 31.823 0.056 0.000 0.987 337 V HN 1.178 nan 8.190 nan 0.000 0.436 338 S N 3.740 119.490 115.700 0.085 0.000 2.656 338 S HA 0.436 4.907 4.470 0.002 0.000 0.273 338 S C 0.607 175.269 174.600 0.104 0.000 1.168 338 S CA -0.489 57.760 58.200 0.083 0.000 0.817 338 S CB 1.784 65.028 63.200 0.075 0.000 1.146 338 S HN 0.710 nan 8.310 nan 0.000 0.475 339 K N 0.033 120.488 120.400 0.091 0.000 2.211 339 K HA -0.108 4.213 4.320 0.002 0.000 0.204 339 K C 0.087 176.756 176.600 0.115 0.000 1.047 339 K CA 1.710 58.054 56.287 0.095 0.000 0.935 339 K CB -0.568 31.976 32.500 0.074 0.000 0.728 339 K HN 0.554 nan 8.250 nan 0.000 0.452 340 D N 0.997 121.475 120.400 0.130 0.000 2.340 340 D HA 0.025 4.666 4.640 0.002 0.000 0.220 340 D C 0.024 176.485 176.300 0.268 0.000 1.039 340 D CA 0.419 54.523 54.000 0.173 0.000 0.866 340 D CB 0.263 41.163 40.800 0.168 0.000 0.913 340 D HN 0.207 nan 8.370 nan 0.000 0.523 341 R N 0.928 121.576 120.500 0.246 0.000 2.513 341 R HA 0.323 4.664 4.340 0.002 0.000 0.283 341 R C -0.475 175.997 176.300 0.286 0.000 1.535 341 R CA -0.632 55.672 56.100 0.341 0.000 1.315 341 R CB 1.247 31.696 30.300 0.247 0.000 1.163 341 R HN -0.185 nan 8.270 nan 0.000 0.573 342 R N 1.368 122.031 120.500 0.271 0.000 2.590 342 R HA 0.062 4.403 4.340 0.002 0.000 0.274 342 R C 0.094 176.635 176.300 0.402 0.000 1.061 342 R CA 0.268 56.545 56.100 0.296 0.000 1.081 342 R CB 0.507 30.978 30.300 0.285 0.000 0.984 342 R HN 0.231 nan 8.270 nan 0.000 0.448 343 Q N 2.380 122.387 119.800 0.345 0.000 2.342 343 Q HA 0.334 4.675 4.340 0.002 0.000 0.267 343 Q C -0.431 175.743 176.000 0.289 0.000 1.038 343 Q CA -0.703 55.290 55.803 0.317 0.000 0.832 343 Q CB 2.086 30.958 28.738 0.223 0.000 1.323 343 Q HN 0.454 nan 8.270 nan 0.000 0.448 344 L N 1.700 123.100 121.223 0.295 0.000 2.417 344 L HA 0.244 4.585 4.340 0.002 0.000 0.268 344 L C 1.154 178.174 176.870 0.250 0.000 1.158 344 L CA -0.370 54.575 54.840 0.174 0.000 0.819 344 L CB 0.478 42.593 42.059 0.094 0.000 1.112 344 L HN 0.703 nan 8.230 nan 0.000 0.458 345 T N -2.567 112.066 114.554 0.132 0.000 2.766 345 T HA 0.036 4.387 4.350 0.002 0.000 0.295 345 T C 0.800 175.569 174.700 0.116 0.000 1.024 345 T CA -0.754 61.433 62.100 0.144 0.000 1.018 345 T CB 0.892 69.805 68.868 0.076 0.000 1.002 345 T HN 0.519 nan 8.240 nan 0.000 0.532 346 D N 1.051 121.549 120.400 0.163 0.000 2.133 346 D HA -0.114 4.527 4.640 0.002 0.000 0.195 346 D C 2.356 178.634 176.300 -0.037 0.000 0.997 346 D CA 1.810 55.862 54.000 0.086 0.000 0.840 346 D CB -0.831 40.054 40.800 0.142 0.000 0.947 346 D HN 0.755 nan 8.370 nan 0.000 0.452 347 A N 0.743 123.562 122.820 -0.001 0.000 1.902 347 A HA -0.233 4.088 4.320 0.002 0.000 0.217 347 A C 2.162 179.727 177.584 -0.032 0.000 1.181 347 A CA 1.532 53.561 52.037 -0.014 0.000 0.623 347 A CB -0.648 18.352 19.000 -0.000 0.000 0.818 347 A HN 0.220 nan 8.150 nan 0.000 0.443 348 Q N -0.752 119.030 119.800 -0.029 0.000 2.124 348 Q HA -0.080 4.261 4.340 0.002 0.000 0.202 348 Q C 2.384 178.413 176.000 0.047 0.000 0.977 348 Q CA 1.298 57.098 55.803 -0.004 0.000 0.850 348 Q CB -0.382 28.346 28.738 -0.017 0.000 0.901 348 Q HN 0.690 nan 8.270 nan 0.000 0.429 349 A N 1.011 123.747 122.820 -0.140 0.000 1.972 349 A HA -0.123 4.197 4.320 0.002 0.000 0.219 349 A C 2.240 179.788 177.584 -0.060 0.000 1.169 349 A CA 1.472 53.344 52.037 -0.275 0.000 0.635 349 A CB -0.689 17.582 19.000 -1.216 0.000 0.810 349 A HN 0.401 nan 8.150 nan 0.000 0.446 350 A N -0.409 122.367 122.820 -0.073 0.000 2.125 350 A HA -0.084 4.237 4.320 0.002 0.000 0.219 350 A C 1.642 179.211 177.584 -0.025 0.000 1.156 350 A CA 1.399 53.415 52.037 -0.034 0.000 0.671 350 A CB -0.277 18.702 19.000 -0.034 0.000 0.794 350 A HN 0.455 nan 8.150 nan 0.000 0.459 351 E N -1.272 118.908 120.200 -0.034 0.000 2.481 351 E HA -0.036 4.315 4.350 0.002 0.000 0.195 351 E C -0.252 176.183 176.600 -0.274 0.000 1.047 351 E CA 0.528 56.835 56.400 -0.155 0.000 0.867 351 E CB -0.166 29.378 29.700 -0.259 0.000 0.858 351 E HN 0.852 nan 8.360 nan 0.000 0.513 352 Y N 0.710 121.021 120.300 0.019 0.000 2.720 352 Y HA 0.084 4.635 4.550 0.001 0.000 0.277 352 Y C 0.827 176.686 175.900 -0.069 0.000 1.144 352 Y CA -0.545 57.548 58.100 -0.012 0.000 1.221 352 Y CB 0.102 38.597 38.460 0.058 0.000 1.163 352 Y HN -0.162 nan 8.280 nan 0.000 0.537 353 T N -3.305 111.243 114.554 -0.010 0.000 2.860 353 T HA -0.033 4.318 4.350 0.002 0.000 0.299 353 T C 1.343 175.969 174.700 -0.123 0.000 1.045 353 T CA -0.410 61.664 62.100 -0.043 0.000 1.071 353 T CB 1.368 70.201 68.868 -0.058 0.000 0.985 353 T HN 0.489 nan 8.240 nan 0.000 0.537 354 Q N 0.767 120.486 119.800 -0.135 0.000 2.112 354 Q HA -0.191 4.150 4.340 0.002 0.000 0.206 354 Q C 2.401 178.235 176.000 -0.275 0.000 0.987 354 Q CA 2.026 57.679 55.803 -0.251 0.000 0.858 354 Q CB -0.536 28.001 28.738 -0.335 0.000 0.905 354 Q HN 0.853 nan 8.270 nan 0.000 0.420 355 S N -0.205 115.368 115.700 -0.212 0.000 2.370 355 S HA -0.171 4.300 4.470 0.002 0.000 0.226 355 S C 1.769 176.269 174.600 -0.166 0.000 1.033 355 S CA 1.526 59.618 58.200 -0.180 0.000 1.011 355 S CB -0.055 63.068 63.200 -0.129 0.000 0.852 355 S HN 0.360 nan 8.310 nan 0.000 0.457 356 K N 0.182 120.474 120.400 -0.181 0.000 2.062 356 K HA 0.025 4.346 4.320 0.002 0.000 0.205 356 K C 2.105 178.481 176.600 -0.373 0.000 1.051 356 K CA 1.281 57.455 56.287 -0.188 0.000 0.941 356 K CB -0.372 32.038 32.500 -0.151 0.000 0.719 356 K HN 0.287 nan 8.250 nan 0.000 0.440 357 V N 1.792 121.364 119.914 -0.570 0.000 2.379 357 V HA -0.165 3.956 4.120 0.002 0.000 0.245 357 V C 2.027 177.941 176.094 -0.299 0.000 1.044 357 V CA 1.457 63.283 62.300 -0.791 0.000 1.036 357 V CB -0.282 31.210 31.823 -0.550 0.000 0.664 357 V HN 0.255 nan 8.190 nan 0.000 0.453 358 L N -0.672 120.433 121.223 -0.197 0.000 2.607 358 L HA 0.382 4.723 4.340 0.002 0.000 0.228 358 L C 1.660 178.545 176.870 0.026 0.000 1.123 358 L CA 0.574 55.389 54.840 -0.041 0.000 0.890 358 L CB -0.659 41.300 42.059 -0.168 0.000 1.103 358 L HN 0.514 nan 8.230 nan 0.000 0.468 359 G N 2.344 111.124 108.800 -0.032 0.000 2.622 359 G HA2 -0.451 3.510 3.960 0.002 0.000 0.307 359 G HA3 -0.451 3.510 3.960 0.002 0.000 0.307 359 G C 0.515 175.418 174.900 0.004 0.000 1.226 359 G CA 0.611 45.713 45.100 0.004 0.000 0.997 359 G HN 0.530 nan 8.290 nan 0.000 0.551 360 D N -0.256 120.169 120.400 0.043 0.000 2.363 360 D HA 0.122 4.763 4.640 0.002 0.000 0.226 360 D C 0.727 177.087 176.300 0.099 0.000 1.020 360 D CA 0.667 54.692 54.000 0.042 0.000 0.892 360 D CB -0.142 40.680 40.800 0.036 0.000 0.900 360 D HN 0.472 nan 8.370 nan 0.000 0.531 361 W N 1.794 123.033 121.300 -0.101 0.000 2.331 361 W HA 0.480 5.141 4.660 0.002 0.000 0.306 361 W C -0.889 175.525 176.519 -0.175 0.000 1.162 361 W CA -0.952 56.321 57.345 -0.120 0.000 1.232 361 W CB 1.046 30.440 29.460 -0.110 0.000 1.235 361 W HN -0.326 nan 8.180 nan 0.000 0.479 362 T N 9.310 123.602 114.554 -0.437 0.000 2.801 362 T HA 0.268 4.619 4.350 0.002 0.000 0.306 362 T C -2.442 171.702 174.700 -0.925 0.000 1.020 362 T CA -1.257 60.451 62.100 -0.653 0.000 0.948 362 T CB 0.820 69.490 68.868 -0.330 0.000 0.962 362 T HN 0.133 nan 8.240 nan 0.000 0.465 363 P HA 0.200 nan 4.420 nan 0.000 0.263 363 P C -0.160 176.747 177.300 -0.654 0.000 1.195 363 P CA -0.049 62.269 63.100 -1.303 0.000 0.762 363 P CB 0.300 30.886 31.700 -1.856 0.000 0.799 364 T N 0.943 115.405 114.554 -0.154 0.000 2.903 364 T HA 0.662 5.012 4.350 0.002 0.000 0.299 364 T C -0.565 174.278 174.700 0.237 0.000 1.093 364 T CA -0.938 61.201 62.100 0.065 0.000 1.002 364 T CB 0.810 69.672 68.868 -0.009 0.000 1.127 364 T HN 0.045 nan 8.240 nan 0.000 0.488 365 L N 1.912 123.233 121.223 0.163 0.000 2.352 365 L HA 0.581 4.922 4.340 0.002 0.000 0.269 365 L C -1.595 175.206 176.870 -0.115 0.000 1.034 365 L CA -2.150 52.694 54.840 0.008 0.000 0.806 365 L CB 0.645 42.685 42.059 -0.031 0.000 1.244 365 L HN 0.613 nan 8.230 nan 0.000 0.447 366 P HA 0.000 nan 4.420 nan 0.000 0.216 366 P CA 0.000 62.936 63.100 -0.273 0.000 0.800 366 P CB 0.000 31.492 31.700 -0.347 0.000 0.726