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 3dyd_1_A DATA FIRST_RESID 41 DATA SEQUENCE WSVRPSDXXX XXXXXXXXXX XXXKVKPNPN KTMISLSIGD PTVFGNLPTD DATA SEQUENCE PEVTQAMKDA LDSGKYNGYA PSIGFLSSRE EIASYYHCPE APLEAKDVIL DATA SEQUENCE TSGCSQAIDL CLAVLANPGQ NILVPRPGFS LYKTLAESMG IEVKLYNLLP DATA SEQUENCE EKSWEIDLKQ LEYLIDEKTA CLIVNNPSNP CGSVFSKRHL QKILAVAARQ DATA SEQUENCE CVPILADEIY GDMVFSDCKY EPLATLSTDV PILSCGGLAK RWLVPGWRLG DATA SEQUENCE WILIHDRRDI FGNEIRDGLV KLSQRILGPC TIVQGALKSI LCRTPGEFYH DATA SEQUENCE NTLSFLKSNA DLCYGALAAI PGLRPVRPSG AMYLMVGIEM EHFPEFENDV DATA SEQUENCE EFTERLVAEQ SVHCLPATCF EYPNFIRVVI TVPEVMMLEA CSRIQEFCEQ DATA SEQUENCE HYHC 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 41 W HA 0.000 nan 4.660 nan 0.000 0.303 41 W C 0.000 176.519 176.519 -0.000 0.000 1.175 41 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 41 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 42 S N 0.647 116.472 115.700 0.208 0.000 2.422 42 S HA 0.366 4.836 4.470 0.000 0.000 0.226 42 S C -0.671 174.008 174.600 0.131 0.000 1.242 42 S CA -0.547 57.732 58.200 0.131 0.000 1.231 42 S CB 0.022 63.261 63.200 0.065 0.000 1.067 42 S HN 0.171 nan 8.310 nan 0.000 0.462 43 V N 3.088 123.110 119.914 0.181 0.000 2.302 43 V HA 0.256 4.376 4.120 0.000 0.000 0.244 43 V C 0.601 176.741 176.094 0.077 0.000 1.160 43 V CA 0.080 62.464 62.300 0.140 0.000 1.127 43 V CB -1.057 30.861 31.823 0.159 0.000 1.253 43 V HN 0.567 nan 8.190 nan 0.000 0.496 44 R N 4.908 125.444 120.500 0.060 0.000 2.604 44 R HA 0.583 4.923 4.340 0.000 0.000 0.287 44 R C -2.058 174.261 176.300 0.030 0.000 0.970 44 R CA -1.572 54.551 56.100 0.039 0.000 0.946 44 R CB 1.051 31.371 30.300 0.034 0.000 1.127 44 R HN 0.475 nan 8.270 nan 0.000 0.473 45 P HA 0.030 nan 4.420 nan 0.000 0.272 45 P C -0.444 176.865 177.300 0.015 0.000 1.223 45 P CA -0.429 62.681 63.100 0.016 0.000 0.784 45 P CB 0.838 32.544 31.700 0.010 0.000 0.923 46 S N 0.740 116.448 115.700 0.013 0.000 2.596 46 S HA 0.114 4.584 4.470 0.000 0.000 0.260 46 S C 0.189 174.794 174.600 0.009 0.000 1.336 46 S CA -0.540 57.667 58.200 0.011 0.000 0.993 46 S CB 0.201 63.407 63.200 0.011 0.000 0.923 46 S HN 0.397 nan 8.310 nan 0.000 0.567 65 V N -1.086 118.788 119.914 -0.066 0.000 2.495 65 V HA 0.614 4.734 4.120 0.000 0.000 0.298 65 V C -0.024 176.028 176.094 -0.069 0.000 1.031 65 V CA -1.035 61.227 62.300 -0.064 0.000 0.871 65 V CB 1.288 33.063 31.823 -0.080 0.000 0.988 65 V HN 0.677 nan 8.190 nan 0.000 0.432 66 K N 4.949 125.321 120.400 -0.047 0.000 2.322 66 K HA 0.586 4.906 4.320 0.000 0.000 0.283 66 K C -2.524 174.049 176.600 -0.045 0.000 1.042 66 K CA -1.335 54.927 56.287 -0.042 0.000 0.958 66 K CB 0.519 33.005 32.500 -0.024 0.000 0.984 66 K HN 0.547 nan 8.250 nan 0.000 0.473 67 P HA -0.050 nan 4.420 nan 0.000 0.274 67 P C -0.722 176.565 177.300 -0.022 0.000 1.237 67 P CA -0.524 62.550 63.100 -0.043 0.000 0.793 67 P CB 0.429 32.104 31.700 -0.043 0.000 0.977 68 N N 2.699 121.390 118.700 -0.014 0.000 2.332 68 N HA -0.067 4.673 4.740 0.000 0.000 0.274 68 N C -1.200 174.310 175.510 0.000 0.000 1.351 68 N CA -0.980 52.071 53.050 0.001 0.000 0.875 68 N CB -0.042 38.450 38.487 0.009 0.000 1.140 68 N HN 0.237 nan 8.380 nan 0.000 0.489 69 P HA -0.071 nan 4.420 nan 0.000 0.226 69 P C 0.452 177.755 177.300 0.005 0.000 1.153 69 P CA 0.821 63.922 63.100 0.002 0.000 0.777 69 P CB 0.472 32.174 31.700 0.002 0.000 0.794 70 N N 0.004 118.708 118.700 0.007 0.000 2.300 70 N HA -0.014 4.726 4.740 0.000 0.000 0.179 70 N C 0.608 176.123 175.510 0.008 0.000 1.016 70 N CA 0.831 53.886 53.050 0.008 0.000 0.876 70 N CB -0.037 38.456 38.487 0.011 0.000 0.979 70 N HN 0.265 nan 8.380 nan 0.000 0.432 71 K N 0.906 121.310 120.400 0.007 0.000 2.265 71 K HA 0.264 4.584 4.320 0.000 0.000 0.267 71 K C -0.578 176.025 176.600 0.005 0.000 0.994 71 K CA -0.280 56.011 56.287 0.006 0.000 0.860 71 K CB 1.451 33.955 32.500 0.007 0.000 1.099 71 K HN -0.132 nan 8.250 nan 0.000 0.448 72 T N 3.642 118.200 114.554 0.007 0.000 2.871 72 T HA -0.047 4.303 4.350 0.000 0.000 0.296 72 T C 0.362 175.069 174.700 0.013 0.000 0.998 72 T CA -0.067 62.039 62.100 0.011 0.000 1.162 72 T CB 0.112 68.987 68.868 0.012 0.000 0.947 72 T HN 0.394 nan 8.240 nan 0.000 0.536 73 M N 4.821 124.434 119.600 0.021 0.000 2.251 73 M HA 0.201 4.682 4.480 0.000 0.000 0.343 73 M C -0.903 175.424 176.300 0.045 0.000 1.245 73 M CA 0.301 55.618 55.300 0.030 0.000 1.061 73 M CB -0.352 32.270 32.600 0.037 0.000 1.723 73 M HN 0.504 nan 8.290 nan 0.000 0.449 74 I N 4.094 124.689 120.570 0.041 0.000 2.382 74 I HA 0.237 4.407 4.170 0.000 0.000 0.285 74 I C -0.383 175.791 176.117 0.096 0.000 1.007 74 I CA -0.567 60.755 61.300 0.037 0.000 1.142 74 I CB 1.562 39.553 38.000 -0.016 0.000 1.289 74 I HN 0.663 nan 8.210 nan 0.000 0.453 75 S N 6.713 122.523 115.700 0.184 0.000 2.430 75 S HA 0.462 4.932 4.470 0.000 0.000 0.289 75 S C 0.579 175.306 174.600 0.212 0.000 1.143 75 S CA -0.519 57.823 58.200 0.236 0.000 1.067 75 S CB 0.432 63.809 63.200 0.296 0.000 0.964 75 S HN 0.584 nan 8.310 nan 0.000 0.485 76 L N 4.496 125.790 121.223 0.119 0.000 2.700 76 L HA 0.203 4.543 4.340 0.000 0.000 0.234 76 L C 1.506 178.427 176.870 0.084 0.000 1.156 76 L CA -0.099 54.802 54.840 0.100 0.000 0.946 76 L CB 0.053 42.146 42.059 0.057 0.000 1.216 76 L HN 0.734 nan 8.230 nan 0.000 0.493 77 S N -1.455 114.267 115.700 0.037 0.000 2.539 77 S HA 0.298 4.768 4.470 0.000 0.000 0.221 77 S C 0.595 175.229 174.600 0.058 0.000 0.987 77 S CA -0.357 57.814 58.200 -0.049 0.000 0.929 77 S CB 0.047 62.999 63.200 -0.413 0.000 0.832 77 S HN 0.177 nan 8.310 nan 0.000 0.492 78 I N 2.608 123.250 120.570 0.120 0.000 2.371 78 I HA 0.329 4.499 4.170 0.000 0.000 0.290 78 I C 1.609 177.825 176.117 0.165 0.000 1.028 78 I CA -0.445 60.923 61.300 0.113 0.000 1.345 78 I CB 1.228 39.264 38.000 0.060 0.000 1.407 78 I HN 0.303 nan 8.210 nan 0.000 0.501 79 G N 3.995 112.900 108.800 0.174 0.000 2.534 79 G HA2 -0.159 3.801 3.960 0.000 0.000 0.217 79 G HA3 -0.159 3.801 3.960 0.000 0.000 0.217 79 G C 0.569 175.589 174.900 0.200 0.000 1.128 79 G CA 0.108 45.362 45.100 0.258 0.000 0.784 79 G HN 0.630 nan 8.290 nan 0.000 0.542 80 D N 0.750 121.212 120.400 0.103 0.000 2.336 80 D HA 0.182 4.822 4.640 0.000 0.000 0.249 80 D C -1.108 175.209 176.300 0.027 0.000 1.213 80 D CA -2.403 51.625 54.000 0.046 0.000 0.870 80 D CB 1.817 42.611 40.800 -0.009 0.000 1.076 80 D HN 0.085 nan 8.370 nan 0.000 0.483 81 P HA -0.060 nan 4.420 nan 0.000 0.237 81 P C 0.850 178.157 177.300 0.011 0.000 1.178 81 P CA 0.687 63.808 63.100 0.034 0.000 0.766 81 P CB 0.072 31.785 31.700 0.021 0.000 0.876 82 T N -4.433 110.103 114.554 -0.029 0.000 3.040 82 T HA 0.081 4.431 4.350 0.000 0.000 0.250 82 T C 1.576 176.222 174.700 -0.091 0.000 1.058 82 T CA 0.083 62.154 62.100 -0.048 0.000 0.988 82 T CB -1.006 67.828 68.868 -0.057 0.000 0.993 82 T HN -0.138 nan 8.240 nan 0.000 0.519 83 V N 0.169 119.964 119.914 -0.198 0.000 2.867 83 V HA 0.030 4.150 4.120 0.000 0.000 0.260 83 V C 1.670 177.473 176.094 -0.485 0.000 1.099 83 V CA 1.232 63.296 62.300 -0.393 0.000 1.122 83 V CB -1.262 30.188 31.823 -0.621 0.000 0.708 83 V HN 0.475 nan 8.190 nan 0.000 0.490 84 F N 0.343 120.292 119.950 -0.002 0.000 2.695 84 F HA 0.541 5.068 4.527 0.000 0.000 0.303 84 F C 1.961 177.748 175.800 -0.022 0.000 1.091 84 F CA 0.334 58.331 58.000 -0.005 0.000 1.300 84 F CB 0.000 39.002 39.000 0.004 0.000 1.071 84 F HN 0.237 nan 8.300 nan 0.000 0.578 85 G N 0.999 109.846 108.800 0.078 0.000 2.179 85 G HA2 -0.374 3.586 3.960 0.000 0.000 0.260 85 G HA3 -0.374 3.586 3.960 0.000 0.000 0.260 85 G C 1.148 176.045 174.900 -0.005 0.000 0.977 85 G CA 0.640 45.757 45.100 0.028 0.000 0.641 85 G HN 0.443 nan 8.290 nan 0.000 0.533 86 N N 0.236 118.927 118.700 -0.015 0.000 2.398 86 N HA 0.148 4.888 4.740 0.000 0.000 0.188 86 N C 0.946 176.303 175.510 -0.255 0.000 1.122 86 N CA 0.452 53.421 53.050 -0.136 0.000 0.866 86 N CB 0.070 38.458 38.487 -0.165 0.000 0.970 86 N HN 0.466 nan 8.380 nan 0.000 0.462 87 L N 1.703 122.827 121.223 -0.166 0.000 2.678 87 L HA 0.395 4.735 4.340 0.000 0.000 0.250 87 L C -2.445 174.388 176.870 -0.061 0.000 1.455 87 L CA -1.485 53.254 54.840 -0.169 0.000 0.823 87 L CB 1.341 43.296 42.059 -0.173 0.000 1.107 87 L HN -0.123 nan 8.230 nan 0.000 0.514 88 P HA 0.031 nan 4.420 nan 0.000 0.272 88 P C 0.204 177.548 177.300 0.073 0.000 1.223 88 P CA 0.077 63.178 63.100 0.002 0.000 0.784 88 P CB 1.083 32.783 31.700 0.000 0.000 0.923 89 T N 0.387 114.949 114.554 0.013 0.000 2.813 89 T HA 0.052 4.402 4.350 0.000 0.000 0.297 89 T C 0.030 174.646 174.700 -0.139 0.000 1.036 89 T CA -0.122 61.961 62.100 -0.029 0.000 1.044 89 T CB -0.207 68.551 68.868 -0.184 0.000 0.993 89 T HN 0.421 nan 8.240 nan 0.000 0.535 90 D N 2.177 122.231 120.400 -0.577 0.000 2.423 90 D HA 0.197 4.837 4.640 0.000 0.000 0.238 90 D C -1.430 174.733 176.300 -0.228 0.000 1.142 90 D CA -1.364 52.336 54.000 -0.501 0.000 0.884 90 D CB 1.046 41.281 40.800 -0.942 0.000 1.199 90 D HN 0.215 nan 8.370 nan 0.000 0.438 91 P HA -0.174 nan 4.420 nan 0.000 0.217 91 P C 0.751 178.022 177.300 -0.049 0.000 1.148 91 P CA 1.047 64.115 63.100 -0.054 0.000 0.828 91 P CB 0.166 31.847 31.700 -0.032 0.000 0.783 92 E N -0.701 119.450 120.200 -0.082 0.000 2.150 92 E HA -0.086 4.264 4.350 0.000 0.000 0.193 92 E C 2.079 178.659 176.600 -0.033 0.000 0.985 92 E CA 0.835 57.204 56.400 -0.052 0.000 0.814 92 E CB -0.813 28.854 29.700 -0.055 0.000 0.752 92 E HN 0.135 nan 8.360 nan 0.000 0.466 93 V N 1.320 121.197 119.914 -0.060 0.000 2.295 93 V HA -0.246 3.874 4.120 0.000 0.000 0.246 93 V C 2.409 178.595 176.094 0.154 0.000 1.049 93 V CA 2.171 64.488 62.300 0.028 0.000 1.024 93 V CB -0.880 30.920 31.823 -0.039 0.000 0.648 93 V HN 0.271 nan 8.190 nan 0.000 0.447 94 T N -0.812 113.821 114.554 0.132 0.000 2.684 94 T HA -0.289 4.061 4.350 0.000 0.000 0.267 94 T C 1.968 176.708 174.700 0.067 0.000 1.036 94 T CA 1.991 64.186 62.100 0.159 0.000 1.148 94 T CB -0.266 68.664 68.868 0.105 0.000 0.863 94 T HN 0.409 nan 8.240 nan 0.000 0.436 95 Q N 1.206 121.024 119.800 0.030 0.000 2.124 95 Q HA 0.042 4.382 4.340 0.000 0.000 0.202 95 Q C 2.278 178.275 176.000 -0.006 0.000 0.977 95 Q CA 1.780 57.587 55.803 0.007 0.000 0.850 95 Q CB -0.737 28.001 28.738 -0.000 0.000 0.901 95 Q HN 0.512 nan 8.270 nan 0.000 0.429 96 A N -0.111 122.707 122.820 -0.004 0.000 1.940 96 A HA -0.181 4.139 4.320 0.000 0.000 0.219 96 A C 1.994 179.541 177.584 -0.062 0.000 1.176 96 A CA 1.746 53.765 52.037 -0.029 0.000 0.631 96 A CB -0.485 18.499 19.000 -0.027 0.000 0.814 96 A HN 0.429 nan 8.150 nan 0.000 0.446 97 M N -0.613 118.948 119.600 -0.064 0.000 2.156 97 M HA -0.073 4.407 4.480 0.000 0.000 0.264 97 M C 1.968 178.202 176.300 -0.109 0.000 1.067 97 M CA 1.435 56.647 55.300 -0.147 0.000 1.131 97 M CB -0.928 31.510 32.600 -0.270 0.000 1.368 97 M HN 0.400 nan 8.290 nan 0.000 0.416 98 K N 0.339 120.700 120.400 -0.064 0.000 2.057 98 K HA -0.169 4.151 4.320 0.000 0.000 0.207 98 K C 1.542 178.124 176.600 -0.029 0.000 1.049 98 K CA 1.376 57.638 56.287 -0.043 0.000 0.931 98 K CB -0.142 32.345 32.500 -0.022 0.000 0.714 98 K HN 0.243 nan 8.250 nan 0.000 0.440 99 D N 0.678 121.063 120.400 -0.025 0.000 2.117 99 D HA -0.112 4.528 4.640 0.000 0.000 0.198 99 D C 1.848 178.154 176.300 0.010 0.000 0.982 99 D CA 1.263 55.258 54.000 -0.008 0.000 0.828 99 D CB -0.258 40.537 40.800 -0.008 0.000 0.967 99 D HN 0.188 nan 8.370 nan 0.000 0.464 100 A N 0.558 123.368 122.820 -0.017 0.000 1.908 100 A HA -0.145 4.175 4.320 0.000 0.000 0.218 100 A C 2.349 179.980 177.584 0.079 0.000 1.181 100 A CA 1.009 53.056 52.037 0.017 0.000 0.627 100 A CB -0.805 18.097 19.000 -0.164 0.000 0.818 100 A HN 0.206 nan 8.150 nan 0.000 0.445 101 L N -0.536 120.689 121.223 0.004 0.000 2.027 101 L HA -0.182 4.158 4.340 0.000 0.000 0.206 101 L C 2.125 179.000 176.870 0.009 0.000 1.074 101 L CA 1.520 56.360 54.840 -0.000 0.000 0.745 101 L CB -0.547 41.490 42.059 -0.036 0.000 0.898 101 L HN 0.324 nan 8.230 nan 0.000 0.433 102 D N -0.562 119.841 120.400 0.004 0.000 2.182 102 D HA -0.171 4.469 4.640 0.000 0.000 0.201 102 D C 2.355 178.657 176.300 0.003 0.000 0.986 102 D CA 1.670 55.670 54.000 0.000 0.000 0.847 102 D CB -0.137 40.662 40.800 -0.002 0.000 0.942 102 D HN 0.378 nan 8.370 nan 0.000 0.467 103 S N -0.163 115.550 115.700 0.022 0.000 2.399 103 S HA -0.045 4.425 4.470 0.000 0.000 0.231 103 S C 1.987 176.566 174.600 -0.034 0.000 1.022 103 S CA 1.497 59.700 58.200 0.004 0.000 0.983 103 S CB -0.529 62.698 63.200 0.045 0.000 0.803 103 S HN 0.358 nan 8.310 nan 0.000 0.480 104 G N 1.394 110.184 108.800 -0.018 0.000 2.166 104 G HA2 -0.314 3.647 3.960 0.000 0.000 0.260 104 G HA3 -0.314 3.647 3.960 0.000 0.000 0.260 104 G C 0.678 175.515 174.900 -0.104 0.000 0.986 104 G CA 0.759 45.833 45.100 -0.043 0.000 0.683 104 G HN 0.622 nan 8.290 nan 0.000 0.527 105 K N -1.143 119.135 120.400 -0.202 0.000 2.361 105 K HA 0.247 4.567 4.320 0.000 0.000 0.194 105 K C 0.341 176.570 176.600 -0.619 0.000 1.032 105 K CA 0.388 56.402 56.287 -0.455 0.000 1.048 105 K CB 0.445 32.535 32.500 -0.684 0.000 0.842 105 K HN 0.463 nan 8.250 nan 0.000 0.526 106 Y N 0.345 120.599 120.300 -0.077 0.000 2.722 106 Y HA 0.240 4.790 4.550 0.000 0.000 0.314 106 Y C 0.477 176.411 175.900 0.056 0.000 1.008 106 Y CA -0.570 57.524 58.100 -0.011 0.000 1.294 106 Y CB 0.167 38.621 38.460 -0.010 0.000 1.231 106 Y HN 0.002 nan 8.280 nan 0.000 0.558 107 N N -0.480 118.281 118.700 0.101 0.000 2.273 107 N HA 0.126 4.866 4.740 0.000 0.000 0.192 107 N C 1.089 176.601 175.510 0.004 0.000 1.132 107 N CA 0.394 53.471 53.050 0.044 0.000 0.887 107 N CB 0.615 39.099 38.487 -0.005 0.000 1.048 107 N HN 0.427 nan 8.380 nan 0.000 0.490 108 G N -0.560 108.270 108.800 0.050 0.000 2.557 108 G HA2 0.300 4.260 3.960 0.000 0.000 0.292 108 G HA3 0.300 4.260 3.960 0.000 0.000 0.292 108 G C -0.820 174.115 174.900 0.058 0.000 1.237 108 G CA -0.316 44.794 45.100 0.016 0.000 0.978 108 G HN -0.015 nan 8.290 nan 0.000 0.498 109 Y N -0.115 120.234 120.300 0.082 0.000 2.511 109 Y HA 0.375 4.925 4.550 0.000 0.000 0.332 109 Y C 1.048 176.961 175.900 0.023 0.000 1.177 109 Y CA 0.566 58.683 58.100 0.028 0.000 1.422 109 Y CB 0.774 39.239 38.460 0.009 0.000 1.271 109 Y HN 0.584 nan 8.280 nan 0.000 0.550 110 A N 5.283 128.098 122.820 -0.008 0.000 2.281 110 A HA 0.724 5.044 4.320 0.000 0.000 0.329 110 A C -2.467 175.028 177.584 -0.149 0.000 1.122 110 A CA -1.971 49.841 52.037 -0.375 0.000 0.850 110 A CB 0.132 18.367 19.000 -1.274 0.000 1.207 110 A HN 0.545 nan 8.150 nan 0.000 0.495 111 P HA 0.064 nan 4.420 nan 0.000 0.268 111 P C 1.046 178.291 177.300 -0.091 0.000 1.208 111 P CA 0.465 63.526 63.100 -0.064 0.000 0.777 111 P CB 0.589 32.276 31.700 -0.021 0.000 0.875 112 S N 2.150 117.813 115.700 -0.062 0.000 2.402 112 S HA -0.226 4.244 4.470 0.000 0.000 0.233 112 S C 1.625 176.199 174.600 -0.043 0.000 1.030 112 S CA 1.614 59.784 58.200 -0.051 0.000 1.003 112 S CB -1.296 61.880 63.200 -0.040 0.000 0.813 112 S HN 0.641 nan 8.310 nan 0.000 0.477 113 I N -1.512 119.038 120.570 -0.034 0.000 3.428 113 I HA 0.477 4.647 4.170 0.000 0.000 0.286 113 I C 1.004 177.111 176.117 -0.017 0.000 1.287 113 I CA 0.233 61.525 61.300 -0.013 0.000 1.396 113 I CB -0.875 37.126 38.000 0.001 0.000 1.062 113 I HN 0.500 nan 8.210 nan 0.000 0.471 114 G N 0.943 109.700 108.800 -0.071 0.000 2.539 114 G HA2 -0.066 3.894 3.960 0.000 0.000 0.686 114 G HA3 -0.066 3.894 3.960 0.000 0.000 0.686 114 G C -0.678 174.180 174.900 -0.070 0.000 1.258 114 G CA -0.964 44.067 45.100 -0.114 0.000 0.846 114 G HN 0.113 nan 8.290 nan 0.000 0.647 115 F N 0.642 120.632 119.950 0.066 0.000 2.629 115 F HA 0.217 4.744 4.527 0.000 0.000 0.369 115 F C 1.989 177.818 175.800 0.049 0.000 1.125 115 F CA 0.318 58.360 58.000 0.070 0.000 1.330 115 F CB 0.499 39.565 39.000 0.111 0.000 1.071 115 F HN 0.544 nan 8.300 nan 0.000 0.595 116 L N 2.712 124.085 121.223 0.251 0.000 2.012 116 L HA -0.241 4.099 4.340 0.000 0.000 0.210 116 L C 2.417 179.357 176.870 0.117 0.000 1.073 116 L CA 2.380 57.302 54.840 0.138 0.000 0.748 116 L CB -1.079 41.041 42.059 0.102 0.000 0.891 116 L HN 0.741 nan 8.230 nan 0.000 0.431 117 S N -1.969 113.809 115.700 0.130 0.000 2.368 117 S HA -0.179 4.291 4.470 0.000 0.000 0.225 117 S C 2.012 176.659 174.600 0.078 0.000 1.030 117 S CA 1.349 59.598 58.200 0.082 0.000 0.999 117 S CB -0.945 62.291 63.200 0.061 0.000 0.844 117 S HN 0.525 nan 8.310 nan 0.000 0.459 118 S N 2.068 117.851 115.700 0.137 0.000 2.368 118 S HA -0.010 4.460 4.470 0.000 0.000 0.225 118 S C 2.081 176.697 174.600 0.027 0.000 1.030 118 S CA 1.179 59.430 58.200 0.085 0.000 0.999 118 S CB -0.336 62.961 63.200 0.161 0.000 0.844 118 S HN 0.559 nan 8.310 nan 0.000 0.459 119 R N 0.976 121.509 120.500 0.054 0.000 2.092 119 R HA -0.031 4.309 4.340 0.000 0.000 0.231 119 R C 2.330 178.632 176.300 0.003 0.000 1.119 119 R CA 1.185 57.296 56.100 0.019 0.000 0.970 119 R CB -0.250 30.074 30.300 0.041 0.000 0.864 119 R HN 0.502 nan 8.270 nan 0.000 0.440 120 E N 0.377 120.588 120.200 0.018 0.000 2.085 120 E HA -0.203 4.147 4.350 0.000 0.000 0.194 120 E C 1.932 178.529 176.600 -0.005 0.000 0.994 120 E CA 1.076 57.481 56.400 0.009 0.000 0.801 120 E CB 0.090 29.798 29.700 0.014 0.000 0.743 120 E HN 0.258 nan 8.360 nan 0.000 0.453 121 E N 0.495 120.683 120.200 -0.021 0.000 2.051 121 E HA -0.169 4.181 4.350 0.000 0.000 0.192 121 E C 2.177 178.738 176.600 -0.065 0.000 0.991 121 E CA 0.704 57.078 56.400 -0.042 0.000 0.799 121 E CB -0.145 29.511 29.700 -0.073 0.000 0.748 121 E HN 0.277 nan 8.360 nan 0.000 0.449 122 I N 1.178 121.669 120.570 -0.131 0.000 2.179 122 I HA -0.219 3.951 4.170 0.000 0.000 0.242 122 I C 2.445 178.567 176.117 0.009 0.000 1.088 122 I CA 1.084 62.269 61.300 -0.193 0.000 1.357 122 I CB -1.392 36.368 38.000 -0.401 0.000 1.051 122 I HN -0.045 nan 8.210 nan 0.000 0.409 123 A N 0.040 122.870 122.820 0.017 0.000 1.892 123 A HA -0.268 4.052 4.320 0.000 0.000 0.218 123 A C 2.639 180.296 177.584 0.122 0.000 1.188 123 A CA 2.469 54.556 52.037 0.083 0.000 0.631 123 A CB -0.955 18.076 19.000 0.051 0.000 0.822 123 A HN 0.421 nan 8.150 nan 0.000 0.447 124 S N -2.372 113.368 115.700 0.066 0.000 2.368 124 S HA -0.172 4.298 4.470 0.000 0.000 0.225 124 S C 1.887 176.535 174.600 0.081 0.000 1.030 124 S CA 1.541 59.774 58.200 0.055 0.000 0.999 124 S CB -0.488 62.727 63.200 0.024 0.000 0.844 124 S HN 0.647 nan 8.310 nan 0.000 0.459 125 Y N 0.220 120.463 120.300 -0.096 0.000 2.242 125 Y HA -0.053 4.497 4.550 0.000 0.000 0.291 125 Y C 1.309 177.041 175.900 -0.281 0.000 1.137 125 Y CA 1.572 59.533 58.100 -0.231 0.000 1.181 125 Y CB -0.161 38.056 38.460 -0.405 0.000 0.989 125 Y HN 0.381 nan 8.280 nan 0.000 0.527 126 Y N -1.652 118.724 120.300 0.128 0.000 2.458 126 Y HA 0.125 4.675 4.550 0.000 0.000 0.256 126 Y C 0.630 176.594 175.900 0.107 0.000 1.159 126 Y CA -0.066 58.097 58.100 0.104 0.000 1.261 126 Y CB -0.707 37.859 38.460 0.177 0.000 1.119 126 Y HN 0.056 nan 8.280 nan 0.000 0.524 127 H N 0.896 120.048 119.070 0.136 0.000 2.815 127 H HA 0.385 4.941 4.556 0.000 0.000 0.350 127 H C -0.187 175.178 175.328 0.062 0.000 1.080 127 H CA -0.399 55.711 56.048 0.103 0.000 1.433 127 H CB 0.579 30.379 29.762 0.063 0.000 1.432 127 H HN 0.297 nan 8.280 nan 0.000 0.592 128 C N 3.485 122.408 119.300 -0.629 0.000 3.285 128 C HA 0.345 4.805 4.460 0.000 0.000 0.325 128 C C -2.121 172.499 174.990 -0.616 0.000 1.304 128 C CA -1.502 57.227 59.018 -0.481 0.000 1.319 128 C CB 1.383 29.024 27.740 -0.163 0.000 1.640 128 C HN 0.601 nan 8.230 nan 0.000 0.477 129 P HA -0.113 nan 4.420 nan 0.000 0.218 129 P C 1.332 178.568 177.300 -0.106 0.000 1.148 129 P CA 1.914 64.941 63.100 -0.121 0.000 0.822 129 P CB 0.060 31.753 31.700 -0.011 0.000 0.784 130 E N -0.406 119.729 120.200 -0.109 0.000 2.427 130 E HA 0.065 4.415 4.350 0.000 0.000 0.196 130 E C 0.583 177.129 176.600 -0.090 0.000 1.028 130 E CA 0.593 56.943 56.400 -0.084 0.000 0.864 130 E CB -0.200 29.453 29.700 -0.079 0.000 0.813 130 E HN 0.131 nan 8.360 nan 0.000 0.514 131 A N 2.364 125.115 122.820 -0.115 0.000 3.158 131 A HA 0.360 4.680 4.320 0.000 0.000 0.302 131 A C -2.757 174.815 177.584 -0.020 0.000 1.162 131 A CA -1.222 50.789 52.037 -0.044 0.000 0.824 131 A CB 0.666 19.599 19.000 -0.112 0.000 1.322 131 A HN -0.071 nan 8.150 nan 0.000 0.510 132 P HA 0.517 nan 4.420 nan 0.000 0.275 132 P C -0.701 176.715 177.300 0.193 0.000 1.228 132 P CA 0.025 63.134 63.100 0.015 0.000 0.786 132 P CB 1.162 32.949 31.700 0.144 0.000 0.927 133 L N 1.679 123.119 121.223 0.363 0.000 2.436 133 L HA 0.477 4.817 4.340 0.000 0.000 0.268 133 L C 0.377 177.361 176.870 0.191 0.000 0.974 133 L CA -0.679 54.292 54.840 0.219 0.000 0.826 133 L CB 2.410 44.577 42.059 0.180 0.000 1.291 133 L HN 0.260 nan 8.230 nan 0.000 0.406 134 E N 0.702 120.961 120.200 0.099 0.000 2.334 134 E HA 0.461 4.811 4.350 0.000 0.000 0.256 134 E C 0.529 177.152 176.600 0.039 0.000 0.958 134 E CA -0.430 56.001 56.400 0.051 0.000 0.821 134 E CB 1.835 31.557 29.700 0.037 0.000 1.269 134 E HN 0.627 nan 8.360 nan 0.000 0.413 135 A N 0.958 123.794 122.820 0.027 0.000 1.986 135 A HA -0.265 4.055 4.320 0.000 0.000 0.220 135 A C 1.763 179.364 177.584 0.028 0.000 1.171 135 A CA 2.461 54.514 52.037 0.026 0.000 0.640 135 A CB -0.537 18.480 19.000 0.028 0.000 0.811 135 A HN 0.548 nan 8.150 nan 0.000 0.451 136 K N -0.125 120.292 120.400 0.028 0.000 2.283 136 K HA -0.061 4.259 4.320 0.000 0.000 0.202 136 K C 0.448 177.063 176.600 0.025 0.000 1.048 136 K CA 1.528 57.832 56.287 0.027 0.000 0.948 136 K CB -0.190 32.327 32.500 0.028 0.000 0.742 136 K HN 0.329 nan 8.250 nan 0.000 0.458 137 D N 0.886 121.300 120.400 0.022 0.000 2.328 137 D HA 0.035 4.675 4.640 0.000 0.000 0.226 137 D C -0.427 175.870 176.300 -0.004 0.000 1.066 137 D CA 0.255 54.259 54.000 0.006 0.000 0.861 137 D CB 0.414 41.211 40.800 -0.006 0.000 0.912 137 D HN 0.020 nan 8.370 nan 0.000 0.521 138 V N 1.611 121.533 119.914 0.014 0.000 2.540 138 V HA 0.406 4.526 4.120 0.000 0.000 0.302 138 V C 0.011 176.131 176.094 0.045 0.000 1.035 138 V CA -0.718 61.598 62.300 0.027 0.000 0.873 138 V CB 2.626 34.456 31.823 0.012 0.000 0.992 138 V HN -0.097 nan 8.190 nan 0.000 0.428 139 I N 5.305 125.920 120.570 0.075 0.000 2.439 139 I HA 0.399 4.569 4.170 0.000 0.000 0.285 139 I C -0.545 175.648 176.117 0.128 0.000 1.021 139 I CA -0.429 60.915 61.300 0.073 0.000 1.091 139 I CB 1.814 39.842 38.000 0.046 0.000 1.242 139 I HN 0.350 nan 8.210 nan 0.000 0.439 140 L N 6.052 127.344 121.223 0.114 0.000 2.349 140 L HA 0.450 4.790 4.340 0.000 0.000 0.275 140 L C 0.536 177.464 176.870 0.096 0.000 1.115 140 L CA -0.063 54.870 54.840 0.155 0.000 0.820 140 L CB 1.131 43.260 42.059 0.117 0.000 1.135 140 L HN 0.651 nan 8.230 nan 0.000 0.445 141 T N -1.556 113.058 114.554 0.099 0.000 2.887 141 T HA 0.208 4.558 4.350 0.000 0.000 0.292 141 T C -0.001 174.715 174.700 0.027 0.000 1.087 141 T CA -0.744 61.383 62.100 0.045 0.000 1.009 141 T CB 1.758 70.644 68.868 0.030 0.000 1.203 141 T HN 0.346 nan 8.240 nan 0.000 0.518 142 S N 0.938 116.647 115.700 0.015 0.000 4.139 142 S HA 0.518 4.989 4.470 0.000 0.000 0.215 142 S C 0.836 175.439 174.600 0.004 0.000 1.390 142 S CA 0.496 58.705 58.200 0.014 0.000 0.885 142 S CB -1.893 61.316 63.200 0.015 0.000 1.560 142 S HN 1.834 nan 8.310 nan 0.000 0.449 143 G N 1.538 110.329 108.800 -0.015 0.000 2.733 143 G HA2 -0.227 3.733 3.960 0.000 0.000 0.686 143 G HA3 -0.227 3.733 3.960 0.000 0.000 0.686 143 G C 0.808 175.657 174.900 -0.084 0.000 1.373 143 G CA -0.493 44.577 45.100 -0.051 0.000 0.838 143 G HN 0.764 nan 8.290 nan 0.000 0.588 144 C N 0.570 119.785 119.300 -0.143 0.000 2.410 144 C HA 0.009 4.469 4.460 0.000 0.000 0.281 144 C C 3.088 178.056 174.990 -0.038 0.000 1.318 144 C CA 2.259 61.188 59.018 -0.147 0.000 1.776 144 C CB -1.537 26.080 27.740 -0.206 0.000 1.942 144 C HN 0.883 nan 8.230 nan 0.000 0.508 145 S N -0.319 115.380 115.700 -0.001 0.000 2.359 145 S HA -0.268 4.202 4.470 0.000 0.000 0.224 145 S C 1.902 176.527 174.600 0.042 0.000 1.035 145 S CA 1.756 59.986 58.200 0.051 0.000 1.018 145 S CB -0.500 62.732 63.200 0.053 0.000 0.876 145 S HN 0.795 nan 8.310 nan 0.000 0.448 146 Q N 0.642 120.454 119.800 0.020 0.000 2.083 146 Q HA -0.067 4.273 4.340 0.000 0.000 0.198 146 Q C 2.402 178.414 176.000 0.020 0.000 0.969 146 Q CA 1.156 56.971 55.803 0.019 0.000 0.838 146 Q CB -0.340 28.406 28.738 0.013 0.000 0.900 146 Q HN 0.539 nan 8.270 nan 0.000 0.436 147 A N 1.265 124.091 122.820 0.010 0.000 1.884 147 A HA -0.250 4.070 4.320 0.000 0.000 0.219 147 A C 1.997 179.599 177.584 0.030 0.000 1.197 147 A CA 1.839 53.885 52.037 0.014 0.000 0.637 147 A CB -0.953 18.040 19.000 -0.012 0.000 0.827 147 A HN 0.461 nan 8.150 nan 0.000 0.450 148 I N -0.579 120.023 120.570 0.053 0.000 2.226 148 I HA -0.251 3.919 4.170 0.000 0.000 0.245 148 I C 2.321 178.486 176.117 0.079 0.000 1.100 148 I CA 1.729 63.085 61.300 0.094 0.000 1.374 148 I CB -0.435 37.675 38.000 0.185 0.000 1.057 148 I HN 0.380 nan 8.210 nan 0.000 0.413 149 D N 1.178 121.617 120.400 0.065 0.000 2.087 149 D HA -0.178 4.462 4.640 0.000 0.000 0.192 149 D C 2.247 178.564 176.300 0.028 0.000 0.993 149 D CA 1.618 55.647 54.000 0.048 0.000 0.828 149 D CB -0.214 40.608 40.800 0.037 0.000 0.968 149 D HN 0.198 nan 8.370 nan 0.000 0.448 150 L N -0.165 121.068 121.223 0.017 0.000 2.043 150 L HA -0.244 4.097 4.340 0.000 0.000 0.212 150 L C 2.863 179.724 176.870 -0.014 0.000 1.075 150 L CA 1.026 55.866 54.840 0.000 0.000 0.752 150 L CB -0.451 41.607 42.059 -0.001 0.000 0.891 150 L HN 0.269 nan 8.230 nan 0.000 0.432 151 C N -0.331 118.963 119.300 -0.011 0.000 2.429 151 C HA -0.152 4.308 4.460 0.000 0.000 0.277 151 C C 2.731 177.704 174.990 -0.028 0.000 1.262 151 C CA 0.534 59.532 59.018 -0.034 0.000 1.733 151 C CB -0.788 26.944 27.740 -0.014 0.000 2.010 151 C HN 0.441 nan 8.230 nan 0.000 0.483 152 L N 0.782 122.007 121.223 0.004 0.000 2.141 152 L HA -0.099 4.241 4.340 0.000 0.000 0.209 152 L C 2.862 179.735 176.870 0.005 0.000 1.094 152 L CA 1.325 56.173 54.840 0.013 0.000 0.763 152 L CB -0.777 41.306 42.059 0.041 0.000 0.908 152 L HN 0.341 nan 8.230 nan 0.000 0.437 153 A N -0.295 122.525 122.820 0.001 0.000 1.858 153 A HA -0.204 4.116 4.320 0.000 0.000 0.216 153 A C 2.376 179.951 177.584 -0.015 0.000 1.190 153 A CA 1.984 54.019 52.037 -0.003 0.000 0.617 153 A CB -1.020 17.978 19.000 -0.003 0.000 0.827 153 A HN 0.177 nan 8.150 nan 0.000 0.443 154 V N -0.385 119.509 119.914 -0.033 0.000 2.626 154 V HA -0.116 4.004 4.120 0.000 0.000 0.252 154 V C 2.163 178.225 176.094 -0.053 0.000 1.067 154 V CA 1.888 64.157 62.300 -0.051 0.000 1.081 154 V CB -0.277 31.494 31.823 -0.086 0.000 0.686 154 V HN 0.543 nan 8.190 nan 0.000 0.468 155 L N -0.200 120.994 121.223 -0.048 0.000 2.477 155 L HA 0.429 4.769 4.340 0.000 0.000 0.220 155 L C 0.688 177.559 176.870 0.001 0.000 1.106 155 L CA 0.622 55.444 54.840 -0.031 0.000 0.851 155 L CB 0.056 42.097 42.059 -0.030 0.000 0.994 155 L HN 0.384 nan 8.230 nan 0.000 0.462 156 A N -0.690 122.132 122.820 0.003 0.000 2.488 156 A HA 0.597 4.917 4.320 0.000 0.000 0.298 156 A C -1.084 176.508 177.584 0.013 0.000 1.044 156 A CA -0.664 51.382 52.037 0.014 0.000 0.693 156 A CB 1.198 20.211 19.000 0.021 0.000 1.272 156 A HN -0.042 nan 8.150 nan 0.000 0.402 157 N N 0.953 119.662 118.700 0.015 0.000 2.477 157 N HA 0.588 5.328 4.740 0.000 0.000 0.284 157 N C -2.901 172.618 175.510 0.016 0.000 1.182 157 N CA -1.656 51.402 53.050 0.013 0.000 0.949 157 N CB 1.048 39.542 38.487 0.012 0.000 1.204 157 N HN 0.288 nan 8.380 nan 0.000 0.526 158 P HA 0.131 nan 4.420 nan 0.000 0.260 158 P C 0.580 177.890 177.300 0.016 0.000 1.207 158 P CA 0.654 63.763 63.100 0.015 0.000 0.780 158 P CB 0.128 31.835 31.700 0.013 0.000 0.789 159 G N 2.440 111.251 108.800 0.018 0.000 2.699 159 G HA2 -0.154 3.806 3.960 0.000 0.000 0.198 159 G HA3 -0.154 3.806 3.960 0.000 0.000 0.198 159 G C 0.116 175.029 174.900 0.022 0.000 1.033 159 G CA -0.480 44.631 45.100 0.019 0.000 0.728 159 G HN 0.508 nan 8.290 nan 0.000 0.484 160 Q N 0.827 120.640 119.800 0.023 0.000 2.396 160 Q HA 0.498 4.838 4.340 0.000 0.000 0.221 160 Q C 0.259 176.278 176.000 0.031 0.000 1.025 160 Q CA 0.298 56.117 55.803 0.026 0.000 0.946 160 Q CB 0.653 29.406 28.738 0.026 0.000 1.224 160 Q HN 0.661 nan 8.270 nan 0.000 0.539 161 N N -0.350 118.371 118.700 0.036 0.000 2.457 161 N HA 0.675 5.415 4.740 0.000 0.000 0.290 161 N C -1.146 174.393 175.510 0.048 0.000 1.232 161 N CA -0.844 52.232 53.050 0.044 0.000 0.852 161 N CB 1.233 39.748 38.487 0.047 0.000 1.313 161 N HN 0.620 nan 8.380 nan 0.000 0.522 162 I N -3.009 117.596 120.570 0.059 0.000 2.769 162 I HA 0.469 4.639 4.170 0.000 0.000 0.298 162 I C -1.308 174.865 176.117 0.094 0.000 1.128 162 I CA -1.236 60.102 61.300 0.064 0.000 1.031 162 I CB 1.950 39.983 38.000 0.056 0.000 1.235 162 I HN 0.305 nan 8.210 nan 0.000 0.423 163 L N 5.411 126.702 121.223 0.113 0.000 2.281 163 L HA 0.541 4.881 4.340 0.000 0.000 0.285 163 L C -0.518 176.528 176.870 0.294 0.000 1.074 163 L CA -0.721 54.250 54.840 0.217 0.000 0.817 163 L CB 1.463 43.627 42.059 0.175 0.000 1.168 163 L HN 0.432 nan 8.230 nan 0.000 0.434 164 V N 5.380 125.436 119.914 0.237 0.000 2.604 164 V HA 0.431 4.551 4.120 0.000 0.000 0.305 164 V C -2.038 173.853 176.094 -0.339 0.000 1.043 164 V CA -1.722 60.620 62.300 0.071 0.000 0.888 164 V CB 2.220 34.110 31.823 0.111 0.000 0.995 164 V HN 0.604 nan 8.190 nan 0.000 0.429 165 P HA 0.298 nan 4.420 nan 0.000 0.272 165 P C -1.159 175.911 177.300 -0.384 0.000 1.230 165 P CA -0.468 62.071 63.100 -0.935 0.000 0.788 165 P CB 0.697 32.136 31.700 -0.436 0.000 0.949 166 R N 0.975 121.279 120.500 -0.327 0.000 2.514 166 R HA 0.562 4.902 4.340 0.000 0.000 0.296 166 R C -3.035 173.083 176.300 -0.303 0.000 1.012 166 R CA -2.362 53.646 56.100 -0.154 0.000 0.897 166 R CB 1.285 31.608 30.300 0.038 0.000 1.184 166 R HN 0.156 nan 8.270 nan 0.000 0.440 167 P HA 0.180 nan 4.420 nan 0.000 0.268 167 P C -0.470 176.617 177.300 -0.355 0.000 1.204 167 P CA 0.052 62.870 63.100 -0.470 0.000 0.768 167 P CB 1.242 32.459 31.700 -0.805 0.000 0.842 168 G N 2.415 111.121 108.800 -0.157 0.000 2.620 168 G HA2 0.444 4.404 3.960 0.000 0.000 0.301 168 G HA3 0.444 4.404 3.960 0.000 0.000 0.301 168 G C -1.451 173.470 174.900 0.035 0.000 1.347 168 G CA -0.807 44.263 45.100 -0.049 0.000 0.971 168 G HN 0.411 nan 8.290 nan 0.000 0.488 169 F N 2.265 122.097 119.950 -0.196 0.000 2.612 169 F HA 0.131 4.658 4.527 0.000 0.000 0.389 169 F C 1.929 177.560 175.800 -0.282 0.000 1.055 169 F CA 0.555 58.396 58.000 -0.265 0.000 1.232 169 F CB 1.096 39.832 39.000 -0.440 0.000 1.044 169 F HN 0.484 nan 8.300 nan 0.000 0.560 170 S N 5.055 120.453 115.700 -0.504 0.000 2.555 170 S HA -0.154 4.316 4.470 0.000 0.000 0.230 170 S C 1.663 175.980 174.600 -0.472 0.000 0.978 170 S CA 0.522 58.494 58.200 -0.380 0.000 0.934 170 S CB -0.215 62.791 63.200 -0.324 0.000 0.766 170 S HN 0.781 nan 8.310 nan 0.000 0.533 171 L N 0.905 121.654 121.223 -0.791 0.000 2.131 171 L HA 0.008 4.348 4.340 0.000 0.000 0.210 171 L C 1.927 178.694 176.870 -0.172 0.000 1.092 171 L CA 1.631 56.195 54.840 -0.460 0.000 0.759 171 L CB -0.867 40.957 42.059 -0.391 0.000 0.903 171 L HN 0.258 nan 8.230 nan 0.000 0.435 172 Y N -0.144 120.153 120.300 -0.006 0.000 2.224 172 Y HA -0.233 4.317 4.550 0.000 0.000 0.289 172 Y C 2.662 178.568 175.900 0.009 0.000 1.146 172 Y CA 1.450 59.571 58.100 0.034 0.000 1.182 172 Y CB -0.968 37.532 38.460 0.067 0.000 0.983 172 Y HN 0.233 nan 8.280 nan 0.000 0.524 173 K N -0.374 120.086 120.400 0.100 0.000 2.044 173 K HA -0.103 4.217 4.320 0.000 0.000 0.204 173 K C 2.005 178.614 176.600 0.014 0.000 1.049 173 K CA 1.555 57.873 56.287 0.052 0.000 0.945 173 K CB -0.149 32.363 32.500 0.020 0.000 0.724 173 K HN 0.195 nan 8.250 nan 0.000 0.440 174 T N 1.896 116.431 114.554 -0.031 0.000 2.746 174 T HA -0.094 4.256 4.350 0.000 0.000 0.267 174 T C 1.753 176.447 174.700 -0.010 0.000 1.039 174 T CA 1.087 63.163 62.100 -0.040 0.000 1.142 174 T CB -0.066 68.752 68.868 -0.084 0.000 0.866 174 T HN 0.129 nan 8.240 nan 0.000 0.444 175 L N 0.525 121.754 121.223 0.010 0.000 2.005 175 L HA -0.038 4.302 4.340 0.000 0.000 0.207 175 L C 3.090 179.983 176.870 0.039 0.000 1.072 175 L CA 1.266 56.125 54.840 0.031 0.000 0.744 175 L CB -0.744 41.351 42.059 0.061 0.000 0.895 175 L HN 0.233 nan 8.230 nan 0.000 0.433 176 A N 0.109 122.962 122.820 0.056 0.000 1.865 176 A HA -0.232 4.088 4.320 0.000 0.000 0.217 176 A C 2.105 179.710 177.584 0.035 0.000 1.191 176 A CA 1.795 53.864 52.037 0.052 0.000 0.623 176 A CB -0.552 18.488 19.000 0.068 0.000 0.826 176 A HN 0.458 nan 8.150 nan 0.000 0.444 177 E N 0.198 120.416 120.200 0.030 0.000 2.347 177 E HA -0.098 4.252 4.350 0.000 0.000 0.196 177 E C 2.169 178.777 176.600 0.013 0.000 1.008 177 E CA 0.996 57.408 56.400 0.021 0.000 0.852 177 E CB -0.111 29.598 29.700 0.016 0.000 0.783 177 E HN 0.811 nan 8.360 nan 0.000 0.505 178 S N 1.016 116.723 115.700 0.011 0.000 2.436 178 S HA -0.082 4.388 4.470 0.000 0.000 0.228 178 S C 1.951 176.557 174.600 0.010 0.000 1.014 178 S CA 0.482 58.686 58.200 0.007 0.000 0.950 178 S CB -0.224 62.977 63.200 0.002 0.000 0.784 178 S HN 0.322 nan 8.310 nan 0.000 0.504 179 M N -0.765 118.844 119.600 0.014 0.000 2.560 179 M HA 0.595 5.075 4.480 0.000 0.000 0.297 179 M C 1.095 177.405 176.300 0.016 0.000 1.201 179 M CA 0.316 55.624 55.300 0.014 0.000 0.973 179 M CB 0.208 32.817 32.600 0.015 0.000 1.401 179 M HN 0.356 nan 8.290 nan 0.000 0.497 180 G N 2.001 110.811 108.800 0.016 0.000 2.176 180 G HA2 -0.212 3.748 3.960 0.000 0.000 0.253 180 G HA3 -0.212 3.748 3.960 0.000 0.000 0.253 180 G C -0.041 174.872 174.900 0.021 0.000 0.979 180 G CA 0.068 45.178 45.100 0.017 0.000 0.641 180 G HN 0.611 nan 8.290 nan 0.000 0.530 181 I N 2.040 122.625 120.570 0.025 0.000 2.441 181 I HA 0.289 4.459 4.170 0.000 0.000 0.287 181 I C 0.971 177.108 176.117 0.035 0.000 1.049 181 I CA -0.455 60.863 61.300 0.030 0.000 1.381 181 I CB 0.840 38.861 38.000 0.035 0.000 1.409 181 I HN 0.425 nan 8.210 nan 0.000 0.523 182 E N 6.356 126.577 120.200 0.035 0.000 2.313 182 E HA 0.374 4.724 4.350 0.000 0.000 0.276 182 E C -1.203 175.426 176.600 0.049 0.000 1.031 182 E CA -0.699 55.724 56.400 0.038 0.000 0.857 182 E CB 1.651 31.372 29.700 0.035 0.000 1.040 182 E HN 0.296 nan 8.360 nan 0.000 0.408 183 V N 3.978 123.924 119.914 0.053 0.000 2.407 183 V HA 0.225 4.345 4.120 0.000 0.000 0.278 183 V C 0.059 176.196 176.094 0.071 0.000 1.037 183 V CA -0.769 61.572 62.300 0.068 0.000 0.900 183 V CB 1.227 33.093 31.823 0.071 0.000 0.983 183 V HN 0.621 nan 8.190 nan 0.000 0.459 184 K N 5.325 125.777 120.400 0.088 0.000 2.164 184 K HA 0.645 4.965 4.320 0.000 0.000 0.258 184 K C -0.951 175.724 176.600 0.125 0.000 0.951 184 K CA -0.521 55.826 56.287 0.100 0.000 0.844 184 K CB 2.461 35.024 32.500 0.106 0.000 1.099 184 K HN 0.475 nan 8.250 nan 0.000 0.435 185 L N 3.552 124.844 121.223 0.115 0.000 2.307 185 L HA 0.432 4.772 4.340 0.000 0.000 0.284 185 L C -0.555 176.403 176.870 0.147 0.000 1.023 185 L CA -1.245 53.648 54.840 0.088 0.000 0.810 185 L CB 0.688 42.782 42.059 0.058 0.000 1.231 185 L HN 0.571 nan 8.230 nan 0.000 0.423 186 Y N 1.067 121.417 120.300 0.083 0.000 2.409 186 Y HA 0.555 5.105 4.550 0.000 0.000 0.339 186 Y C -0.351 175.606 175.900 0.096 0.000 1.033 186 Y CA -1.368 56.780 58.100 0.079 0.000 1.094 186 Y CB 0.760 39.253 38.460 0.055 0.000 1.210 186 Y HN 0.407 nan 8.280 nan 0.000 0.456 187 N N 3.085 121.924 118.700 0.232 0.000 2.529 187 N HA 0.385 5.125 4.740 0.000 0.000 0.278 187 N C -0.947 174.685 175.510 0.203 0.000 1.146 187 N CA -0.390 52.766 53.050 0.176 0.000 0.980 187 N CB 1.344 39.949 38.487 0.197 0.000 1.124 187 N HN 0.718 nan 8.380 nan 0.000 0.458 188 L N 1.322 122.638 121.223 0.156 0.000 2.334 188 L HA 0.419 4.759 4.340 0.000 0.000 0.275 188 L C -0.513 176.488 176.870 0.217 0.000 1.036 188 L CA -1.055 53.926 54.840 0.236 0.000 0.807 188 L CB 0.990 43.221 42.059 0.287 0.000 1.231 188 L HN 0.132 nan 8.230 nan 0.000 0.438 189 L N 4.640 125.934 121.223 0.119 0.000 2.264 189 L HA 0.335 4.675 4.340 0.000 0.000 0.287 189 L C -1.617 175.044 176.870 -0.348 0.000 1.039 189 L CA -1.856 52.954 54.840 -0.051 0.000 0.829 189 L CB 0.757 42.794 42.059 -0.036 0.000 1.211 189 L HN 0.254 nan 8.230 nan 0.000 0.427 190 P HA -0.184 nan 4.420 nan 0.000 0.215 190 P C 1.095 178.049 177.300 -0.577 0.000 1.153 190 P CA 1.134 63.542 63.100 -1.153 0.000 0.853 190 P CB 0.281 31.586 31.700 -0.657 0.000 0.788 191 E N 0.283 120.313 120.200 -0.283 0.000 2.358 191 E HA -0.111 4.239 4.350 0.000 0.000 0.195 191 E C 0.547 177.065 176.600 -0.138 0.000 1.010 191 E CA 0.978 57.287 56.400 -0.152 0.000 0.856 191 E CB -0.499 29.157 29.700 -0.073 0.000 0.795 191 E HN 0.282 nan 8.360 nan 0.000 0.504 192 K N 1.305 121.605 120.400 -0.166 0.000 3.174 192 K HA 0.244 4.564 4.320 0.000 0.000 0.207 192 K C -0.542 175.981 176.600 -0.128 0.000 1.190 192 K CA -0.247 55.965 56.287 -0.125 0.000 1.054 192 K CB 0.596 33.034 32.500 -0.104 0.000 1.154 192 K HN -0.076 nan 8.250 nan 0.000 0.495 193 S N 0.299 115.904 115.700 -0.158 0.000 3.533 193 S HA -0.173 4.297 4.470 0.000 0.000 0.347 193 S C -0.256 174.400 174.600 0.093 0.000 1.101 193 S CA 1.056 59.214 58.200 -0.070 0.000 1.009 193 S CB -1.647 61.553 63.200 -0.001 0.000 0.916 193 S HN 0.820 nan 8.310 nan 0.000 0.496 194 W N -0.587 120.716 121.300 0.006 0.000 4.141 194 W HA -0.214 4.446 4.660 0.000 0.000 0.336 194 W C 0.395 176.997 176.519 0.137 0.000 1.258 194 W CA 0.367 57.723 57.345 0.017 0.000 0.747 194 W CB -2.078 27.364 29.460 -0.031 0.000 2.338 194 W HN 0.493 nan 8.180 nan 0.000 1.410 195 E N 0.478 120.773 120.200 0.158 0.000 2.418 195 E HA 0.201 4.551 4.350 0.000 0.000 0.261 195 E C 0.909 177.527 176.600 0.030 0.000 1.070 195 E CA -0.394 55.935 56.400 -0.117 0.000 0.931 195 E CB 0.507 29.893 29.700 -0.523 0.000 0.954 195 E HN 0.067 nan 8.360 nan 0.000 0.439 196 I N 2.004 122.613 120.570 0.065 0.000 2.588 196 I HA -0.080 4.090 4.170 0.000 0.000 0.283 196 I C 0.667 176.859 176.117 0.125 0.000 1.119 196 I CA 0.006 61.422 61.300 0.193 0.000 1.419 196 I CB 0.301 38.375 38.000 0.124 0.000 1.394 196 I HN 0.420 nan 8.210 nan 0.000 0.562 197 D N 6.974 127.453 120.400 0.132 0.000 2.367 197 D HA 0.010 4.650 4.640 0.000 0.000 0.255 197 D C 0.923 177.218 176.300 -0.009 0.000 1.300 197 D CA -0.212 53.824 54.000 0.060 0.000 0.959 197 D CB 0.829 41.677 40.800 0.081 0.000 1.064 197 D HN 0.295 nan 8.370 nan 0.000 0.509 198 L N 3.949 125.146 121.223 -0.044 0.000 2.083 198 L HA -0.125 4.215 4.340 0.000 0.000 0.209 198 L C 2.267 179.023 176.870 -0.190 0.000 1.083 198 L CA 1.305 56.075 54.840 -0.117 0.000 0.752 198 L CB -0.949 41.050 42.059 -0.099 0.000 0.899 198 L HN 0.491 nan 8.230 nan 0.000 0.433 199 K N -0.271 120.001 120.400 -0.213 0.000 2.025 199 K HA -0.211 4.109 4.320 0.000 0.000 0.207 199 K C 2.134 178.361 176.600 -0.621 0.000 1.049 199 K CA 1.299 57.340 56.287 -0.412 0.000 0.933 199 K CB 0.032 32.339 32.500 -0.322 0.000 0.714 199 K HN 0.288 nan 8.250 nan 0.000 0.438 200 Q N 0.643 120.261 119.800 -0.303 0.000 2.124 200 Q HA -0.187 4.154 4.340 0.000 0.000 0.202 200 Q C 2.192 178.147 176.000 -0.076 0.000 0.977 200 Q CA 1.175 56.901 55.803 -0.128 0.000 0.850 200 Q CB -0.034 28.727 28.738 0.039 0.000 0.901 200 Q HN 0.232 nan 8.270 nan 0.000 0.429 201 L N 1.211 122.363 121.223 -0.119 0.000 2.012 201 L HA -0.201 4.140 4.340 0.000 0.000 0.210 201 L C 2.148 178.939 176.870 -0.133 0.000 1.073 201 L CA 2.278 57.020 54.840 -0.163 0.000 0.748 201 L CB -0.496 41.383 42.059 -0.299 0.000 0.891 201 L HN 0.274 nan 8.230 nan 0.000 0.431 202 E N -1.797 118.304 120.200 -0.165 0.000 2.208 202 E HA -0.162 4.188 4.350 0.000 0.000 0.193 202 E C 0.167 176.814 176.600 0.079 0.000 0.988 202 E CA 0.220 56.569 56.400 -0.086 0.000 0.828 202 E CB -0.021 29.607 29.700 -0.121 0.000 0.763 202 E HN 0.422 nan 8.360 nan 0.000 0.478 203 Y N -0.124 120.168 120.300 -0.013 0.000 2.220 203 Y HA 0.015 4.566 4.550 0.000 0.000 0.347 203 Y C 1.655 177.561 175.900 0.010 0.000 1.311 203 Y CA -0.544 57.558 58.100 0.003 0.000 1.593 203 Y CB 0.143 38.612 38.460 0.014 0.000 1.419 203 Y HN 0.000 nan 8.280 nan 0.000 0.614 204 L N -0.855 120.489 121.223 0.201 0.000 4.733 204 L HA -0.239 4.101 4.340 0.000 0.000 0.388 204 L C 0.104 177.028 176.870 0.090 0.000 0.773 204 L CA 1.288 56.205 54.840 0.129 0.000 2.353 204 L CB -1.587 40.559 42.059 0.146 0.000 1.139 204 L HN 0.723 nan 8.230 nan 0.000 0.635 205 I N 0.499 121.116 120.570 0.078 0.000 2.436 205 I HA 0.300 4.470 4.170 0.000 0.000 0.289 205 I C 0.295 176.439 176.117 0.046 0.000 1.083 205 I CA -0.426 60.904 61.300 0.051 0.000 1.372 205 I CB 0.405 38.420 38.000 0.026 0.000 1.408 205 I HN 0.018 nan 8.210 nan 0.000 0.516 206 D N 4.948 125.371 120.400 0.040 0.000 2.433 206 D HA 0.135 4.775 4.640 0.000 0.000 0.255 206 D C 0.817 177.133 176.300 0.026 0.000 1.226 206 D CA -0.406 53.613 54.000 0.031 0.000 1.015 206 D CB 0.703 41.520 40.800 0.029 0.000 1.091 206 D HN 0.574 nan 8.370 nan 0.000 0.527 207 E N -0.520 119.693 120.200 0.021 0.000 2.478 207 E HA -0.100 4.250 4.350 0.000 0.000 0.198 207 E C 0.995 177.607 176.600 0.021 0.000 1.046 207 E CA 0.522 56.933 56.400 0.019 0.000 0.870 207 E CB 0.176 29.885 29.700 0.015 0.000 0.818 207 E HN 0.088 nan 8.360 nan 0.000 0.527 208 K N 0.312 120.726 120.400 0.023 0.000 2.426 208 K HA 0.047 4.367 4.320 0.000 0.000 0.193 208 K C -0.093 176.525 176.600 0.029 0.000 1.028 208 K CA 0.313 56.615 56.287 0.025 0.000 1.047 208 K CB 0.474 32.989 32.500 0.024 0.000 0.821 208 K HN -0.134 nan 8.250 nan 0.000 0.513 209 T N 1.117 115.689 114.554 0.031 0.000 2.775 209 T HA 0.139 4.489 4.350 0.000 0.000 0.281 209 T C 0.969 175.690 174.700 0.035 0.000 0.908 209 T CA 0.147 62.267 62.100 0.034 0.000 1.123 209 T CB 1.156 70.044 68.868 0.033 0.000 0.879 209 T HN 0.227 nan 8.240 nan 0.000 0.547 210 A N 2.638 125.480 122.820 0.037 0.000 2.016 210 A HA 0.258 4.578 4.320 0.000 0.000 0.217 210 A C 1.269 178.881 177.584 0.047 0.000 1.162 210 A CA 0.173 52.234 52.037 0.040 0.000 0.662 210 A CB 0.035 19.056 19.000 0.034 0.000 0.812 210 A HN 0.762 nan 8.150 nan 0.000 0.450 211 C N -1.532 117.793 119.300 0.042 0.000 3.283 211 C HA 0.542 5.002 4.460 0.000 0.000 0.359 211 C C -2.087 172.922 174.990 0.032 0.000 1.160 211 C CA -1.055 57.988 59.018 0.042 0.000 1.232 211 C CB 0.967 28.730 27.740 0.037 0.000 1.571 211 C HN 0.669 nan 8.230 nan 0.000 0.522 212 L N 5.803 127.039 121.223 0.022 0.000 2.325 212 L HA 0.747 5.087 4.340 0.000 0.000 0.281 212 L C -0.766 176.110 176.870 0.010 0.000 1.004 212 L CA -0.116 54.728 54.840 0.007 0.000 0.823 212 L CB 1.002 43.035 42.059 -0.044 0.000 1.236 212 L HN 0.624 nan 8.230 nan 0.000 0.415 213 I N 5.821 126.406 120.570 0.024 0.000 2.342 213 I HA 0.403 4.573 4.170 0.000 0.000 0.291 213 I C -0.626 175.525 176.117 0.056 0.000 1.010 213 I CA -0.653 60.607 61.300 -0.066 0.000 1.308 213 I CB 1.557 39.362 38.000 -0.325 0.000 1.400 213 I HN 0.329 nan 8.210 nan 0.000 0.488 214 V N 6.680 126.623 119.914 0.049 0.000 2.487 214 V HA 0.294 4.414 4.120 0.000 0.000 0.298 214 V C -0.173 176.004 176.094 0.139 0.000 1.028 214 V CA -0.726 61.675 62.300 0.167 0.000 0.860 214 V CB 1.875 33.799 31.823 0.168 0.000 0.991 214 V HN 0.747 nan 8.190 nan 0.000 0.427 215 N N 3.853 122.664 118.700 0.186 0.000 2.479 215 N HA 0.440 5.180 4.740 0.000 0.000 0.261 215 N C -1.152 174.389 175.510 0.053 0.000 0.979 215 N CA -0.293 52.842 53.050 0.143 0.000 0.930 215 N CB 0.891 39.495 38.487 0.194 0.000 1.172 215 N HN 0.762 nan 8.380 nan 0.000 0.499 216 N N 4.056 122.786 118.700 0.050 0.000 2.503 216 N HA 0.412 5.152 4.740 0.000 0.000 0.287 216 N C -2.991 172.566 175.510 0.078 0.000 1.096 216 N CA -1.226 51.783 53.050 -0.068 0.000 0.936 216 N CB 2.022 40.493 38.487 -0.025 0.000 1.570 216 N HN 0.254 nan 8.380 nan 0.000 0.504 217 P HA 0.102 nan 4.420 nan 0.000 0.271 217 P C -0.793 176.403 177.300 -0.174 0.000 1.233 217 P CA -0.313 62.685 63.100 -0.169 0.000 0.789 217 P CB 0.690 32.280 31.700 -0.182 0.000 0.951 218 S N 1.250 116.766 115.700 -0.307 0.000 2.508 218 S HA 0.346 4.816 4.470 0.000 0.000 0.284 218 S C -0.275 174.098 174.600 -0.379 0.000 1.192 218 S CA -0.502 57.517 58.200 -0.302 0.000 1.070 218 S CB -0.416 62.563 63.200 -0.368 0.000 1.004 218 S HN 0.354 nan 8.310 nan 0.000 0.493 219 N N 4.315 122.794 118.700 -0.368 0.000 2.424 219 N HA 0.496 5.236 4.740 0.000 0.000 0.271 219 N C -1.996 173.136 175.510 -0.631 0.000 0.985 219 N CA -2.262 50.430 53.050 -0.597 0.000 0.921 219 N CB 1.867 40.015 38.487 -0.565 0.000 1.149 219 N HN 0.348 nan 8.380 nan 0.000 0.492 220 P HA 0.195 nan 4.420 nan 0.000 0.267 220 P C 0.518 177.418 177.300 -0.666 0.000 1.289 220 P CA 0.116 62.620 63.100 -0.995 0.000 0.866 220 P CB 0.229 31.110 31.700 -1.365 0.000 1.309 221 C N -0.755 118.108 119.300 -0.729 0.000 2.464 221 C HA 0.298 4.758 4.460 0.000 0.000 0.278 221 C C 2.138 176.895 174.990 -0.387 0.000 1.375 221 C CA 1.155 59.664 59.018 -0.849 0.000 1.761 221 C CB -1.717 25.270 27.740 -1.256 0.000 1.944 221 C HN 0.419 nan 8.230 nan 0.000 0.509 222 G N 1.251 109.883 108.800 -0.281 0.000 2.155 222 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 222 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 222 G C 0.238 175.022 174.900 -0.194 0.000 0.983 222 G CA 0.592 45.590 45.100 -0.171 0.000 0.676 222 G HN 0.779 nan 8.290 nan 0.000 0.528 223 S N -1.349 114.218 115.700 -0.222 0.000 2.617 223 S HA 0.729 5.199 4.470 0.000 0.000 0.269 223 S C -0.129 174.284 174.600 -0.311 0.000 1.292 223 S CA -0.312 57.780 58.200 -0.181 0.000 1.010 223 S CB 2.784 65.928 63.200 -0.093 0.000 0.944 223 S HN 1.034 nan 8.310 nan 0.000 0.536 224 V N 2.823 122.598 119.914 -0.232 0.000 2.419 224 V HA 0.358 4.478 4.120 0.000 0.000 0.287 224 V C -1.040 175.040 176.094 -0.023 0.000 1.017 224 V CA -0.703 61.486 62.300 -0.186 0.000 0.844 224 V CB 0.490 32.231 31.823 -0.137 0.000 1.011 224 V HN 0.808 nan 8.190 nan 0.000 0.429 225 F N 2.685 122.685 119.950 0.083 0.000 2.563 225 F HA 0.297 4.824 4.527 0.000 0.000 0.363 225 F C 1.404 177.252 175.800 0.079 0.000 1.123 225 F CA -0.213 57.859 58.000 0.119 0.000 1.307 225 F CB 0.621 39.758 39.000 0.228 0.000 1.115 225 F HN 0.602 nan 8.300 nan 0.000 0.592 226 S N 2.298 118.170 115.700 0.286 0.000 2.593 226 S HA 0.148 4.618 4.470 0.000 0.000 0.269 226 S C 1.282 175.957 174.600 0.124 0.000 1.334 226 S CA -0.659 57.631 58.200 0.149 0.000 1.015 226 S CB 0.936 64.198 63.200 0.104 0.000 0.912 226 S HN 0.774 nan 8.310 nan 0.000 0.541 227 K N 1.107 121.540 120.400 0.055 0.000 2.032 227 K HA -0.171 4.149 4.320 0.000 0.000 0.209 227 K C 2.401 179.007 176.600 0.010 0.000 1.048 227 K CA 1.289 57.585 56.287 0.014 0.000 0.927 227 K CB -0.238 32.256 32.500 -0.010 0.000 0.712 227 K HN 0.670 nan 8.250 nan 0.000 0.441 228 R N -0.518 119.995 120.500 0.023 0.000 2.097 228 R HA -0.233 4.107 4.340 0.000 0.000 0.236 228 R C 2.515 178.826 176.300 0.018 0.000 1.135 228 R CA 2.248 58.358 56.100 0.016 0.000 0.934 228 R CB -0.539 29.776 30.300 0.026 0.000 0.846 228 R HN 0.429 nan 8.270 nan 0.000 0.431 229 H N 0.324 119.364 119.070 -0.050 0.000 2.387 229 H HA -0.038 4.518 4.556 0.000 0.000 0.299 229 H C 1.948 177.191 175.328 -0.141 0.000 1.090 229 H CA 1.635 57.618 56.048 -0.108 0.000 1.332 229 H CB -0.203 29.484 29.762 -0.125 0.000 1.386 229 H HN 0.116 nan 8.280 nan 0.000 0.516 230 L N -0.099 121.042 121.223 -0.136 0.000 2.046 230 L HA -0.223 4.117 4.340 0.000 0.000 0.208 230 L C 2.589 179.351 176.870 -0.181 0.000 1.077 230 L CA 1.632 56.372 54.840 -0.167 0.000 0.747 230 L CB -0.435 41.609 42.059 -0.025 0.000 0.896 230 L HN 0.413 nan 8.230 nan 0.000 0.432 231 Q N -0.481 119.242 119.800 -0.129 0.000 2.084 231 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 231 Q C 2.279 178.192 176.000 -0.146 0.000 0.978 231 Q CA 1.162 56.895 55.803 -0.116 0.000 0.844 231 Q CB -0.006 28.685 28.738 -0.079 0.000 0.898 231 Q HN 0.258 nan 8.270 nan 0.000 0.426 232 K N 0.642 120.936 120.400 -0.177 0.000 2.097 232 K HA -0.118 4.202 4.320 0.000 0.000 0.206 232 K C 1.962 178.408 176.600 -0.257 0.000 1.049 232 K CA 1.069 57.241 56.287 -0.191 0.000 0.933 232 K CB -0.175 32.226 32.500 -0.164 0.000 0.717 232 K HN 0.280 nan 8.250 nan 0.000 0.442 233 I N 0.855 121.198 120.570 -0.378 0.000 2.252 233 I HA -0.276 3.894 4.170 0.000 0.000 0.245 233 I C 2.298 178.282 176.117 -0.221 0.000 1.102 233 I CA 0.838 61.927 61.300 -0.352 0.000 1.385 233 I CB -0.245 37.495 38.000 -0.432 0.000 1.064 233 I HN 0.041 nan 8.210 nan 0.000 0.414 234 L N 0.646 121.760 121.223 -0.182 0.000 2.012 234 L HA -0.245 4.095 4.340 0.000 0.000 0.210 234 L C 2.871 179.672 176.870 -0.115 0.000 1.073 234 L CA 1.548 56.310 54.840 -0.129 0.000 0.748 234 L CB -0.766 41.227 42.059 -0.111 0.000 0.891 234 L HN 0.255 nan 8.230 nan 0.000 0.431 235 A N -0.493 122.257 122.820 -0.117 0.000 1.986 235 A HA -0.176 4.144 4.320 0.000 0.000 0.220 235 A C 2.321 179.848 177.584 -0.094 0.000 1.171 235 A CA 1.992 53.971 52.037 -0.096 0.000 0.640 235 A CB -0.843 18.102 19.000 -0.091 0.000 0.811 235 A HN 0.234 nan 8.150 nan 0.000 0.451 236 V N -0.391 119.453 119.914 -0.118 0.000 2.244 236 V HA -0.229 3.891 4.120 0.000 0.000 0.244 236 V C 3.049 179.087 176.094 -0.093 0.000 1.042 236 V CA 2.035 64.267 62.300 -0.113 0.000 1.006 236 V CB -1.266 30.467 31.823 -0.151 0.000 0.641 236 V HN 0.608 nan 8.190 nan 0.000 0.446 237 A N -0.361 122.399 122.820 -0.101 0.000 2.019 237 A HA -0.033 4.287 4.320 0.000 0.000 0.219 237 A C 2.342 179.888 177.584 -0.062 0.000 1.164 237 A CA 1.927 53.917 52.037 -0.079 0.000 0.644 237 A CB -0.618 18.334 19.000 -0.080 0.000 0.805 237 A HN 0.570 nan 8.150 nan 0.000 0.449 238 A N 0.973 123.753 122.820 -0.067 0.000 1.841 238 A HA -0.144 4.176 4.320 0.000 0.000 0.214 238 A C 2.225 179.781 177.584 -0.047 0.000 1.195 238 A CA 1.538 53.539 52.037 -0.059 0.000 0.611 238 A CB -0.506 18.456 19.000 -0.063 0.000 0.835 238 A HN 0.659 nan 8.150 nan 0.000 0.443 239 R N -1.041 119.431 120.500 -0.046 0.000 2.280 239 R HA -0.020 4.320 4.340 0.000 0.000 0.207 239 R C 1.440 177.724 176.300 -0.026 0.000 1.043 239 R CA 1.592 57.671 56.100 -0.034 0.000 1.006 239 R CB -0.174 30.106 30.300 -0.033 0.000 0.885 239 R HN 0.428 nan 8.270 nan 0.000 0.467 240 Q N 0.210 119.991 119.800 -0.031 0.000 2.282 240 Q HA 0.216 4.556 4.340 0.000 0.000 0.206 240 Q C -0.375 175.615 176.000 -0.017 0.000 0.878 240 Q CA 0.260 56.051 55.803 -0.020 0.000 0.944 240 Q CB 0.287 29.011 28.738 -0.024 0.000 1.100 240 Q HN 0.454 nan 8.270 nan 0.000 0.509 241 C N -0.023 119.262 119.300 -0.024 0.000 4.067 241 C HA -0.092 4.368 4.460 0.000 0.000 0.305 241 C C -0.251 174.734 174.990 -0.008 0.000 1.305 241 C CA -0.069 58.937 59.018 -0.020 0.000 2.111 241 C CB -2.836 24.896 27.740 -0.013 0.000 1.339 241 C HN 0.201 nan 8.230 nan 0.000 0.668 242 V N 2.348 122.255 119.914 -0.012 0.000 2.686 242 V HA 0.653 4.773 4.120 0.000 0.000 0.306 242 V C -1.753 174.350 176.094 0.015 0.000 1.065 242 V CA -1.063 61.242 62.300 0.008 0.000 0.894 242 V CB 2.500 34.323 31.823 0.001 0.000 1.004 242 V HN 0.286 nan 8.190 nan 0.000 0.424 243 P HA 0.457 nan 4.420 nan 0.000 0.276 243 P C -0.952 176.409 177.300 0.102 0.000 1.244 243 P CA -0.258 62.910 63.100 0.113 0.000 0.801 243 P CB 1.360 33.239 31.700 0.298 0.000 1.006 244 I N 2.011 122.648 120.570 0.112 0.000 2.378 244 I HA 0.194 4.365 4.170 0.000 0.000 0.291 244 I C 0.109 176.293 176.117 0.111 0.000 0.992 244 I CA -1.118 60.229 61.300 0.078 0.000 1.154 244 I CB 1.620 39.644 38.000 0.039 0.000 1.315 244 I HN 0.153 nan 8.210 nan 0.000 0.448 245 L N 7.651 128.913 121.223 0.065 0.000 2.268 245 L HA 0.572 4.912 4.340 0.000 0.000 0.289 245 L C 0.097 176.989 176.870 0.035 0.000 1.064 245 L CA -0.298 54.571 54.840 0.049 0.000 0.824 245 L CB 0.492 42.554 42.059 0.005 0.000 1.202 245 L HN 0.646 nan 8.230 nan 0.000 0.433 246 A N 3.963 126.829 122.820 0.077 0.000 2.260 246 A HA 0.371 4.691 4.320 0.000 0.000 0.312 246 A C -0.379 177.258 177.584 0.087 0.000 1.321 246 A CA -0.582 51.506 52.037 0.086 0.000 0.928 246 A CB -0.039 19.026 19.000 0.108 0.000 1.158 246 A HN 0.690 nan 8.150 nan 0.000 0.542 247 D N 2.777 123.225 120.400 0.081 0.000 2.393 247 D HA 0.179 4.819 4.640 0.000 0.000 0.232 247 D C -0.013 176.339 176.300 0.088 0.000 1.192 247 D CA 0.234 54.291 54.000 0.094 0.000 0.882 247 D CB 0.444 41.350 40.800 0.177 0.000 1.038 247 D HN 0.598 nan 8.370 nan 0.000 0.499 248 E N 3.600 123.838 120.200 0.063 0.000 3.167 248 E HA 0.071 4.421 4.350 0.000 0.000 0.210 248 E C 1.119 177.701 176.600 -0.030 0.000 1.004 248 E CA -0.333 56.112 56.400 0.076 0.000 1.256 248 E CB 0.644 30.456 29.700 0.186 0.000 1.193 248 E HN 0.394 nan 8.360 nan 0.000 0.448 249 I N 0.073 120.555 120.570 -0.146 0.000 2.335 249 I HA -0.261 3.909 4.170 0.000 0.000 0.251 249 I C 0.972 176.849 176.117 -0.401 0.000 1.129 249 I CA 1.722 62.824 61.300 -0.330 0.000 1.402 249 I CB 0.040 37.735 38.000 -0.508 0.000 1.069 249 I HN 0.268 nan 8.210 nan 0.000 0.424 250 Y N 0.716 120.949 120.300 -0.112 0.000 2.470 250 Y HA 0.407 4.958 4.550 0.000 0.000 0.284 250 Y C 1.569 177.291 175.900 -0.296 0.000 1.188 250 Y CA -0.213 57.793 58.100 -0.156 0.000 1.269 250 Y CB -0.987 37.387 38.460 -0.144 0.000 1.094 250 Y HN 0.077 nan 8.280 nan 0.000 0.518 251 G N 0.123 108.769 108.800 -0.257 0.000 2.414 251 G HA2 0.085 4.045 3.960 0.000 0.000 0.236 251 G HA3 0.085 4.045 3.960 0.000 0.000 0.236 251 G C 0.260 174.825 174.900 -0.557 0.000 1.293 251 G CA 0.204 44.839 45.100 -0.775 0.000 0.869 251 G HN 0.561 nan 8.290 nan 0.000 0.556 252 D N 0.115 120.021 120.400 -0.823 0.000 3.079 252 D HA -0.175 4.465 4.640 0.000 0.000 0.214 252 D C 0.742 176.936 176.300 -0.176 0.000 1.145 252 D CA 1.193 55.043 54.000 -0.250 0.000 0.958 252 D CB -1.033 39.715 40.800 -0.086 0.000 1.117 252 D HN 0.551 nan 8.370 nan 0.000 0.416 253 M N 1.183 120.663 119.600 -0.200 0.000 3.157 253 M HA 0.316 4.796 4.480 0.000 0.000 0.213 253 M C -0.411 175.829 176.300 -0.100 0.000 1.177 253 M CA -0.185 55.069 55.300 -0.075 0.000 1.109 253 M CB 1.487 34.090 32.600 0.006 0.000 1.262 253 M HN -0.277 nan 8.290 nan 0.000 0.570 254 V N 1.673 121.531 119.914 -0.092 0.000 2.604 254 V HA 0.441 4.561 4.120 0.000 0.000 0.305 254 V C -0.043 176.006 176.094 -0.074 0.000 1.043 254 V CA -0.423 61.768 62.300 -0.182 0.000 0.888 254 V CB 1.669 33.436 31.823 -0.093 0.000 0.995 254 V HN 0.705 nan 8.190 nan 0.000 0.429 255 F N 1.528 121.454 119.950 -0.040 0.000 2.798 255 F HA 0.516 5.043 4.527 0.000 0.000 0.328 255 F C 0.803 176.581 175.800 -0.035 0.000 1.098 255 F CA -0.031 57.944 58.000 -0.042 0.000 1.172 255 F CB 0.089 39.045 39.000 -0.072 0.000 1.072 255 F HN 0.435 nan 8.300 nan 0.000 0.555 256 S N -0.438 115.229 115.700 -0.054 0.000 2.788 256 S HA 0.359 4.829 4.470 0.000 0.000 0.291 256 S C -0.337 174.254 174.600 -0.015 0.000 1.061 256 S CA -0.603 57.598 58.200 0.002 0.000 0.923 256 S CB 0.694 63.848 63.200 -0.076 0.000 1.339 256 S HN 0.071 nan 8.310 nan 0.000 0.591 257 D N 1.011 121.401 120.400 -0.016 0.000 2.994 257 D HA 0.398 5.038 4.640 0.000 0.000 0.240 257 D C -0.869 175.421 176.300 -0.016 0.000 1.195 257 D CA 0.044 54.040 54.000 -0.008 0.000 0.957 257 D CB -0.835 39.963 40.800 -0.003 0.000 1.105 257 D HN 0.402 nan 8.370 nan 0.000 0.477 258 C N 0.678 119.964 119.300 -0.024 0.000 2.686 258 C HA 0.324 4.784 4.460 0.000 0.000 0.318 258 C C 0.323 175.318 174.990 0.008 0.000 1.160 258 C CA -1.148 57.864 59.018 -0.010 0.000 1.396 258 C CB 2.045 29.771 27.740 -0.024 0.000 1.924 258 C HN 0.219 nan 8.230 nan 0.000 0.471 259 K N 1.111 121.525 120.400 0.024 0.000 2.154 259 K HA 0.300 4.620 4.320 0.000 0.000 0.264 259 K C -0.877 175.773 176.600 0.083 0.000 1.008 259 K CA -0.248 56.065 56.287 0.043 0.000 0.937 259 K CB 0.962 33.474 32.500 0.020 0.000 1.002 259 K HN 0.750 nan 8.250 nan 0.000 0.469 260 Y N 1.673 121.966 120.300 -0.011 0.000 2.383 260 Y HA 0.119 4.669 4.550 0.000 0.000 0.344 260 Y C -0.805 175.102 175.900 0.012 0.000 0.986 260 Y CA -0.480 57.620 58.100 -0.001 0.000 1.175 260 Y CB 0.796 39.257 38.460 0.002 0.000 1.152 260 Y HN 0.510 nan 8.280 nan 0.000 0.511 261 E N 8.485 128.335 120.200 -0.584 0.000 2.151 261 E HA 0.345 4.696 4.350 0.000 0.000 0.275 261 E C -2.645 173.366 176.600 -0.982 0.000 0.936 261 E CA -2.362 53.678 56.400 -0.600 0.000 0.777 261 E CB 1.126 30.661 29.700 -0.275 0.000 1.108 261 E HN 0.452 nan 8.360 nan 0.000 0.401 262 P HA -0.024 nan 4.420 nan 0.000 0.267 262 P C 0.739 177.890 177.300 -0.248 0.000 1.205 262 P CA -0.114 62.735 63.100 -0.418 0.000 0.765 262 P CB 0.667 32.294 31.700 -0.122 0.000 0.828 263 L N 2.825 123.969 121.223 -0.131 0.000 2.137 263 L HA -0.300 4.040 4.340 0.000 0.000 0.213 263 L C 1.752 178.534 176.870 -0.146 0.000 1.085 263 L CA 2.346 57.130 54.840 -0.093 0.000 0.760 263 L CB -0.537 41.513 42.059 -0.014 0.000 0.893 263 L HN 0.405 nan 8.230 nan 0.000 0.434 264 A N -1.095 121.584 122.820 -0.234 0.000 2.123 264 A HA -0.091 4.229 4.320 0.000 0.000 0.214 264 A C 2.061 179.488 177.584 -0.262 0.000 1.152 264 A CA 1.087 52.932 52.037 -0.319 0.000 0.728 264 A CB -0.547 18.027 19.000 -0.710 0.000 0.814 264 A HN 0.574 nan 8.150 nan 0.000 0.464 265 T N -2.012 112.406 114.554 -0.227 0.000 3.051 265 T HA 0.065 4.415 4.350 0.000 0.000 0.269 265 T C 1.162 175.783 174.700 -0.132 0.000 1.127 265 T CA 1.211 63.212 62.100 -0.166 0.000 1.107 265 T CB -0.303 68.476 68.868 -0.150 0.000 0.898 265 T HN 0.310 nan 8.240 nan 0.000 0.517 266 L N 0.339 121.482 121.223 -0.132 0.000 2.858 266 L HA 0.383 4.723 4.340 0.000 0.000 0.251 266 L C 1.121 177.933 176.870 -0.097 0.000 1.149 266 L CA -0.384 54.393 54.840 -0.105 0.000 0.955 266 L CB 0.473 42.471 42.059 -0.102 0.000 1.289 266 L HN 0.146 nan 8.230 nan 0.000 0.542 267 S N -1.161 114.475 115.700 -0.105 0.000 2.632 267 S HA 0.339 4.809 4.470 0.000 0.000 0.271 267 S C 0.761 175.315 174.600 -0.077 0.000 1.260 267 S CA 0.087 58.233 58.200 -0.090 0.000 1.010 267 S CB 1.606 64.751 63.200 -0.091 0.000 0.965 267 S HN 0.114 nan 8.310 nan 0.000 0.534 268 T N 0.287 114.800 114.554 -0.069 0.000 3.254 268 T HA 0.141 4.491 4.350 0.000 0.000 0.267 268 T C 0.229 174.892 174.700 -0.061 0.000 0.946 268 T CA 0.511 62.576 62.100 -0.059 0.000 0.991 268 T CB -0.190 68.646 68.868 -0.054 0.000 1.205 268 T HN 0.798 nan 8.240 nan 0.000 0.494 269 D N 0.341 120.700 120.400 -0.068 0.000 2.520 269 D HA 0.208 4.848 4.640 0.000 0.000 0.223 269 D C -0.033 176.209 176.300 -0.095 0.000 1.186 269 D CA 0.065 54.020 54.000 -0.075 0.000 0.821 269 D CB -0.120 40.643 40.800 -0.062 0.000 1.072 269 D HN 0.229 nan 8.370 nan 0.000 0.518 270 V N 2.996 122.852 119.914 -0.096 0.000 2.364 270 V HA 0.412 4.532 4.120 0.000 0.000 0.272 270 V C -2.240 173.775 176.094 -0.133 0.000 1.036 270 V CA -1.457 60.779 62.300 -0.105 0.000 0.880 270 V CB 1.331 33.106 31.823 -0.080 0.000 0.991 270 V HN 0.078 nan 8.190 nan 0.000 0.460 271 P HA 0.505 nan 4.420 nan 0.000 0.285 271 P C -0.874 176.359 177.300 -0.112 0.000 1.259 271 P CA -0.210 62.651 63.100 -0.399 0.000 0.794 271 P CB 1.402 32.449 31.700 -1.088 0.000 0.940 272 I N 3.112 123.768 120.570 0.145 0.000 2.533 272 I HA 0.340 4.510 4.170 0.000 0.000 0.290 272 I C -0.076 176.310 176.117 0.447 0.000 1.056 272 I CA -0.995 60.486 61.300 0.302 0.000 1.057 272 I CB 2.244 40.353 38.000 0.182 0.000 1.240 272 I HN 0.065 nan 8.210 nan 0.000 0.423 273 L N 5.130 126.555 121.223 0.336 0.000 2.262 273 L HA 0.431 4.771 4.340 0.000 0.000 0.288 273 L C -0.196 176.780 176.870 0.177 0.000 1.035 273 L CA -0.208 54.749 54.840 0.195 0.000 0.820 273 L CB 1.214 43.297 42.059 0.040 0.000 1.204 273 L HN 0.554 nan 8.230 nan 0.000 0.424 274 S N 1.908 117.737 115.700 0.215 0.000 2.442 274 S HA 0.415 4.885 4.470 0.000 0.000 0.297 274 S C -0.401 174.286 174.600 0.144 0.000 1.131 274 S CA -0.559 57.761 58.200 0.199 0.000 1.092 274 S CB 1.043 64.419 63.200 0.294 0.000 0.998 274 S HN 0.565 nan 8.310 nan 0.000 0.478 275 C N 3.258 122.613 119.300 0.091 0.000 2.303 275 C HA 0.912 5.372 4.460 0.000 0.000 0.326 275 C C 1.093 176.046 174.990 -0.063 0.000 1.285 275 C CA -0.475 58.556 59.018 0.022 0.000 1.675 275 C CB 0.142 27.891 27.740 0.015 0.000 2.289 275 C HN 1.044 nan 8.230 nan 0.000 0.512 276 G N 1.181 109.825 108.800 -0.259 0.000 3.058 276 G HA2 0.927 4.887 3.960 0.000 0.000 0.282 276 G HA3 0.927 4.887 3.960 0.000 0.000 0.282 276 G C -0.552 173.684 174.900 -1.107 0.000 1.248 276 G CA -0.000 44.831 45.100 -0.448 0.000 0.822 276 G HN 1.358 nan 8.290 nan 0.000 0.579 277 G N -2.252 105.728 108.800 -1.367 0.000 2.337 277 G HA2 0.332 4.292 3.960 0.000 0.000 0.298 277 G HA3 0.332 4.292 3.960 0.000 0.000 0.298 277 G C 0.085 174.642 174.900 -0.571 0.000 1.335 277 G CA -0.358 43.798 45.100 -1.574 0.000 0.875 277 G HN 0.794 nan 8.290 nan 0.000 0.579 278 L N 0.902 121.937 121.223 -0.314 0.000 2.418 278 L HA 0.182 4.522 4.340 0.000 0.000 0.218 278 L C 3.137 180.121 176.870 0.190 0.000 1.125 278 L CA 1.300 56.206 54.840 0.111 0.000 0.835 278 L CB -0.412 41.636 42.059 -0.018 0.000 0.953 278 L HN 0.776 nan 8.230 nan 0.000 0.454 279 A N 0.646 123.457 122.820 -0.016 0.000 1.884 279 A HA -0.231 4.089 4.320 0.000 0.000 0.219 279 A C 2.337 179.910 177.584 -0.019 0.000 1.197 279 A CA 1.852 53.860 52.037 -0.048 0.000 0.637 279 A CB -0.208 18.726 19.000 -0.110 0.000 0.827 279 A HN 0.219 nan 8.150 nan 0.000 0.450 280 K N -1.523 118.849 120.400 -0.047 0.000 2.190 280 K HA 0.097 4.417 4.320 0.000 0.000 0.202 280 K C 2.182 178.797 176.600 0.025 0.000 1.045 280 K CA 0.926 57.184 56.287 -0.049 0.000 0.976 280 K CB -0.429 31.922 32.500 -0.248 0.000 0.849 280 K HN 0.491 nan 8.250 nan 0.000 0.468 281 R N -0.239 120.288 120.500 0.046 0.000 2.115 281 R HA -0.051 4.289 4.340 0.000 0.000 0.230 281 R C 1.114 177.370 176.300 -0.074 0.000 1.111 281 R CA 1.017 57.066 56.100 -0.086 0.000 0.976 281 R CB 0.177 30.301 30.300 -0.294 0.000 0.870 281 R HN 0.271 nan 8.270 nan 0.000 0.445 282 W N 0.498 121.915 121.300 0.195 0.000 3.239 282 W HA 0.239 4.899 4.660 0.000 0.000 0.348 282 W C -0.012 176.526 176.519 0.032 0.000 1.183 282 W CA -0.243 57.218 57.345 0.194 0.000 1.819 282 W CB 0.222 29.721 29.460 0.066 0.000 1.091 282 W HN 0.066 nan 8.180 nan 0.000 0.629 283 L N 0.681 121.998 121.223 0.156 0.000 3.717 283 L HA -0.247 4.093 4.340 0.000 0.000 0.414 283 L C 0.201 176.976 176.870 -0.158 0.000 1.228 283 L CA 0.354 55.204 54.840 0.016 0.000 0.918 283 L CB -2.326 39.771 42.059 0.064 0.000 1.865 283 L HN -0.068 nan 8.230 nan 0.000 0.922 284 V N -3.990 115.767 119.914 -0.262 0.000 2.562 284 V HA 0.299 4.419 4.120 0.000 0.000 0.274 284 V C -0.944 174.950 176.094 -0.334 0.000 1.075 284 V CA -0.553 61.375 62.300 -0.620 0.000 1.204 284 V CB 0.628 31.560 31.823 -1.485 0.000 1.478 284 V HN -0.017 nan 8.190 nan 0.000 0.622 285 P HA -0.055 nan 4.420 nan 0.000 0.220 285 P C 1.684 178.991 177.300 0.011 0.000 1.148 285 P CA 1.976 65.043 63.100 -0.054 0.000 0.803 285 P CB 0.135 31.817 31.700 -0.029 0.000 0.782 286 G N -1.438 107.383 108.800 0.035 0.000 2.534 286 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 286 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 286 G C 0.956 176.033 174.900 0.296 0.000 1.128 286 G CA -0.051 45.136 45.100 0.146 0.000 0.784 286 G HN 0.164 nan 8.290 nan 0.000 0.542 287 W N 0.320 121.617 121.300 -0.005 0.000 2.595 287 W HA 0.194 4.854 4.660 0.000 0.000 0.257 287 W C 0.651 177.159 176.519 -0.018 0.000 1.267 287 W CA -0.162 57.176 57.345 -0.012 0.000 1.300 287 W CB 0.035 29.487 29.460 -0.014 0.000 1.120 287 W HN 0.066 nan 8.180 nan 0.000 0.618 288 R N -0.617 119.995 120.500 0.186 0.000 3.261 288 R HA -0.202 4.138 4.340 0.000 0.000 0.257 288 R C -0.842 175.498 176.300 0.067 0.000 1.014 288 R CA 0.330 56.483 56.100 0.087 0.000 0.681 288 R CB -2.772 27.568 30.300 0.066 0.000 1.155 288 R HN 0.350 nan 8.270 nan 0.000 0.424 289 L N -0.646 120.613 121.223 0.060 0.000 2.406 289 L HA 0.781 5.121 4.340 0.000 0.000 0.272 289 L C 0.432 177.247 176.870 -0.091 0.000 0.980 289 L CA -0.231 54.635 54.840 0.042 0.000 0.831 289 L CB 1.888 44.017 42.059 0.116 0.000 1.253 289 L HN 0.367 nan 8.230 nan 0.000 0.406 290 G N 2.542 111.271 108.800 -0.117 0.000 3.105 290 G HA2 0.739 4.699 3.960 0.000 0.000 0.277 290 G HA3 0.739 4.699 3.960 0.000 0.000 0.277 290 G C -2.342 172.505 174.900 -0.089 0.000 1.375 290 G CA -0.510 44.357 45.100 -0.388 0.000 0.962 290 G HN 0.726 nan 8.290 nan 0.000 0.541 291 W N -1.499 119.812 121.300 0.018 0.000 3.146 291 W HA 0.725 5.385 4.660 0.000 0.000 0.319 291 W C -1.578 174.943 176.519 0.004 0.000 1.258 291 W CA -1.417 55.936 57.345 0.014 0.000 1.189 291 W CB 0.642 30.120 29.460 0.030 0.000 1.412 291 W HN 0.442 nan 8.180 nan 0.000 0.567 292 I N 2.846 123.578 120.570 0.270 0.000 2.377 292 I HA 0.348 4.518 4.170 0.000 0.000 0.293 292 I C -0.792 175.414 176.117 0.148 0.000 0.987 292 I CA -1.138 60.260 61.300 0.163 0.000 1.185 292 I CB 1.072 39.116 38.000 0.073 0.000 1.341 292 I HN 0.170 nan 8.210 nan 0.000 0.455 293 L N 7.536 128.820 121.223 0.102 0.000 2.294 293 L HA 0.475 4.815 4.340 0.000 0.000 0.283 293 L C -0.140 176.602 176.870 -0.213 0.000 1.015 293 L CA -0.490 54.307 54.840 -0.071 0.000 0.831 293 L CB 1.030 43.058 42.059 -0.052 0.000 1.217 293 L HN 0.426 nan 8.230 nan 0.000 0.420 294 I N 3.944 124.400 120.570 -0.190 0.000 2.322 294 I HA 0.154 4.324 4.170 0.000 0.000 0.292 294 I C 0.129 176.156 176.117 -0.150 0.000 1.060 294 I CA -0.187 61.077 61.300 -0.059 0.000 1.309 294 I CB 0.191 38.212 38.000 0.035 0.000 1.415 294 I HN 0.429 nan 8.210 nan 0.000 0.492 295 H N 4.601 123.787 119.070 0.192 0.000 2.486 295 H HA 0.235 4.791 4.556 0.000 0.000 0.239 295 H C -0.520 174.845 175.328 0.062 0.000 1.480 295 H CA -0.612 55.501 56.048 0.109 0.000 1.324 295 H CB 0.303 30.106 29.762 0.068 0.000 1.486 295 H HN 0.511 nan 8.280 nan 0.000 0.544 296 D N 1.926 122.406 120.400 0.132 0.000 2.362 296 D HA 0.127 4.767 4.640 0.000 0.000 0.242 296 D C 0.177 176.430 176.300 -0.079 0.000 1.132 296 D CA -0.112 53.858 54.000 -0.051 0.000 0.907 296 D CB 0.883 41.716 40.800 0.056 0.000 1.195 296 D HN 0.279 nan 8.370 nan 0.000 0.429 297 R N 2.076 122.469 120.500 -0.178 0.000 2.686 297 R HA 0.387 4.727 4.340 0.000 0.000 0.283 297 R C 0.120 176.354 176.300 -0.110 0.000 0.978 297 R CA -0.696 55.336 56.100 -0.114 0.000 0.897 297 R CB 1.269 31.497 30.300 -0.119 0.000 1.192 297 R HN 0.618 nan 8.270 nan 0.000 0.457 298 R N 1.131 121.593 120.500 -0.063 0.000 3.627 298 R HA -0.210 4.130 4.340 0.000 0.000 0.281 298 R C -0.750 175.525 176.300 -0.042 0.000 1.140 298 R CA 0.926 56.998 56.100 -0.048 0.000 0.761 298 R CB -1.399 28.869 30.300 -0.053 0.000 1.181 298 R HN 0.803 nan 8.270 nan 0.000 0.472 299 D N -1.236 119.144 120.400 -0.033 0.000 2.737 299 D HA -0.235 4.405 4.640 0.000 0.000 0.233 299 D C 1.005 177.297 176.300 -0.013 0.000 1.155 299 D CA 1.477 55.473 54.000 -0.007 0.000 0.667 299 D CB -0.846 39.961 40.800 0.012 0.000 1.060 299 D HN 0.543 nan 8.370 nan 0.000 0.427 300 I N -0.691 119.829 120.570 -0.083 0.000 2.202 300 I HA -0.264 3.906 4.170 0.000 0.000 0.242 300 I C 2.243 178.383 176.117 0.038 0.000 1.091 300 I CA 0.906 62.155 61.300 -0.085 0.000 1.368 300 I CB -0.203 37.674 38.000 -0.206 0.000 1.058 300 I HN -0.009 nan 8.210 nan 0.000 0.410 301 F N 1.141 121.100 119.950 0.014 0.000 2.113 301 F HA 0.108 4.636 4.527 0.000 0.000 0.297 301 F C 1.897 177.705 175.800 0.012 0.000 1.103 301 F CA 0.774 58.782 58.000 0.014 0.000 1.248 301 F CB -1.535 37.476 39.000 0.017 0.000 0.999 301 F HN 0.195 nan 8.300 nan 0.000 0.475 302 G N 0.462 109.384 108.800 0.202 0.000 2.692 302 G HA2 -0.339 3.621 3.960 0.000 0.000 0.248 302 G HA3 -0.339 3.621 3.960 0.000 0.000 0.248 302 G C 0.674 175.635 174.900 0.102 0.000 1.340 302 G CA 0.207 45.376 45.100 0.115 0.000 0.896 302 G HN 0.239 nan 8.290 nan 0.000 0.570 303 N N 0.367 119.106 118.700 0.064 0.000 2.309 303 N HA -0.005 4.735 4.740 0.000 0.000 0.182 303 N C 2.091 177.622 175.510 0.036 0.000 1.018 303 N CA 1.675 54.753 53.050 0.046 0.000 0.876 303 N CB -0.256 38.251 38.487 0.033 0.000 0.972 303 N HN 0.635 nan 8.380 nan 0.000 0.434 304 E N 0.829 121.052 120.200 0.039 0.000 2.038 304 E HA -0.062 4.288 4.350 0.000 0.000 0.195 304 E C 1.980 178.585 176.600 0.008 0.000 1.000 304 E CA 0.755 57.170 56.400 0.025 0.000 0.803 304 E CB -0.237 29.482 29.700 0.032 0.000 0.750 304 E HN 0.353 nan 8.360 nan 0.000 0.448 305 I N 0.314 120.889 120.570 0.008 0.000 2.202 305 I HA -0.261 3.909 4.170 0.000 0.000 0.242 305 I C 2.319 178.397 176.117 -0.065 0.000 1.091 305 I CA 1.006 62.270 61.300 -0.061 0.000 1.368 305 I CB -0.184 37.724 38.000 -0.153 0.000 1.058 305 I HN 0.049 nan 8.210 nan 0.000 0.410 306 R N 0.427 120.913 120.500 -0.022 0.000 2.096 306 R HA -0.252 4.088 4.340 0.000 0.000 0.240 306 R C 2.016 178.308 176.300 -0.013 0.000 1.139 306 R CA 2.137 58.229 56.100 -0.012 0.000 0.952 306 R CB -0.503 29.809 30.300 0.020 0.000 0.854 306 R HN 0.307 nan 8.270 nan 0.000 0.436 307 D N -0.484 119.913 120.400 -0.005 0.000 2.178 307 D HA -0.069 4.571 4.640 0.000 0.000 0.202 307 D C 1.877 178.168 176.300 -0.014 0.000 0.974 307 D CA 1.362 55.359 54.000 -0.005 0.000 0.841 307 D CB -0.293 40.508 40.800 0.001 0.000 0.953 307 D HN 0.276 nan 8.370 nan 0.000 0.478 308 G N 0.350 109.137 108.800 -0.021 0.000 2.421 308 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 308 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 308 G C 1.511 176.392 174.900 -0.032 0.000 1.171 308 G CA 0.552 45.635 45.100 -0.027 0.000 0.775 308 G HN 0.252 nan 8.290 nan 0.000 0.543 309 L N 0.643 121.839 121.223 -0.044 0.000 2.013 309 L HA -0.081 4.259 4.340 0.000 0.000 0.212 309 L C 3.193 180.050 176.870 -0.023 0.000 1.073 309 L CA 0.984 55.801 54.840 -0.039 0.000 0.753 309 L CB -1.036 40.993 42.059 -0.049 0.000 0.890 309 L HN 0.116 nan 8.230 nan 0.000 0.432 310 V N -0.655 119.248 119.914 -0.018 0.000 2.295 310 V HA -0.324 3.797 4.120 0.000 0.000 0.246 310 V C 2.501 178.586 176.094 -0.015 0.000 1.049 310 V CA 1.729 64.022 62.300 -0.013 0.000 1.024 310 V CB -0.546 31.272 31.823 -0.009 0.000 0.648 310 V HN 0.453 nan 8.190 nan 0.000 0.447 311 K N -0.154 120.237 120.400 -0.015 0.000 2.002 311 K HA -0.118 4.202 4.320 0.000 0.000 0.209 311 K C 2.111 178.701 176.600 -0.016 0.000 1.048 311 K CA 1.454 57.731 56.287 -0.016 0.000 0.930 311 K CB -0.380 32.111 32.500 -0.013 0.000 0.714 311 K HN 0.334 nan 8.250 nan 0.000 0.438 312 L N 1.301 122.515 121.223 -0.015 0.000 2.079 312 L HA -0.217 4.123 4.340 0.000 0.000 0.210 312 L C 2.716 179.579 176.870 -0.011 0.000 1.081 312 L CA 1.466 56.298 54.840 -0.013 0.000 0.752 312 L CB -0.786 41.265 42.059 -0.013 0.000 0.896 312 L HN 0.326 nan 8.230 nan 0.000 0.433 313 S N -0.587 115.106 115.700 -0.012 0.000 2.382 313 S HA -0.255 4.216 4.470 0.000 0.000 0.228 313 S C 1.834 176.425 174.600 -0.016 0.000 1.027 313 S CA 0.960 59.153 58.200 -0.011 0.000 0.991 313 S CB -0.379 62.815 63.200 -0.010 0.000 0.823 313 S HN 0.481 nan 8.310 nan 0.000 0.469 314 Q N 0.581 120.368 119.800 -0.022 0.000 2.439 314 Q HA 0.002 4.342 4.340 0.000 0.000 0.211 314 Q C 2.245 178.229 176.000 -0.028 0.000 0.978 314 Q CA 0.751 56.536 55.803 -0.031 0.000 0.897 314 Q CB -0.173 28.544 28.738 -0.036 0.000 0.956 314 Q HN 0.650 nan 8.270 nan 0.000 0.483 315 R N 0.580 121.070 120.500 -0.018 0.000 2.075 315 R HA -0.135 4.205 4.340 0.000 0.000 0.230 315 R C 1.836 178.132 176.300 -0.007 0.000 1.140 315 R CA 1.443 57.536 56.100 -0.012 0.000 0.928 315 R CB -0.001 30.295 30.300 -0.007 0.000 0.834 315 R HN 0.208 nan 8.270 nan 0.000 0.429 316 I N 0.212 120.780 120.570 -0.003 0.000 2.716 316 I HA -0.058 4.112 4.170 0.000 0.000 0.259 316 I C 0.659 176.782 176.117 0.010 0.000 1.172 316 I CA 0.632 61.935 61.300 0.005 0.000 1.478 316 I CB -0.268 37.737 38.000 0.007 0.000 1.104 316 I HN 0.318 nan 8.210 nan 0.000 0.439 317 L N 0.060 121.283 121.223 -0.000 0.000 4.613 317 L HA -0.160 4.180 4.340 0.000 0.000 0.409 317 L C 0.659 177.530 176.870 0.002 0.000 1.100 317 L CA 0.683 55.523 54.840 0.000 0.000 1.029 317 L CB -2.187 39.887 42.059 0.026 0.000 2.137 317 L HN 0.517 nan 8.230 nan 0.000 0.713 318 G N -2.183 106.615 108.800 -0.003 0.000 2.760 318 G HA2 -0.009 3.951 3.960 0.000 0.000 0.246 318 G HA3 -0.009 3.951 3.960 0.000 0.000 0.246 318 G C -2.521 172.375 174.900 -0.007 0.000 1.359 318 G CA -0.379 44.715 45.100 -0.010 0.000 0.861 318 G HN 0.290 nan 8.290 nan 0.000 0.541 319 P HA 0.468 nan 4.420 nan 0.000 0.280 319 P C 0.561 177.852 177.300 -0.015 0.000 1.272 319 P CA -0.354 62.747 63.100 0.001 0.000 0.819 319 P CB 1.163 32.877 31.700 0.024 0.000 1.122 320 C N 2.144 121.437 119.300 -0.012 0.000 2.419 320 C HA 0.002 4.462 4.460 0.000 0.000 0.398 320 C C 2.358 177.340 174.990 -0.013 0.000 1.498 320 C CA 1.037 60.039 59.018 -0.027 0.000 1.494 320 C CB -1.703 26.004 27.740 -0.055 0.000 2.485 320 C HN 0.766 nan 8.230 nan 0.000 0.608 321 T N 4.132 118.698 114.554 0.020 0.000 2.881 321 T HA -0.145 4.205 4.350 0.000 0.000 0.270 321 T C 1.655 176.440 174.700 0.141 0.000 1.068 321 T CA 1.345 63.534 62.100 0.148 0.000 1.131 321 T CB -0.186 68.852 68.868 0.282 0.000 0.871 321 T HN 0.706 nan 8.240 nan 0.000 0.479 322 I N 1.362 121.942 120.570 0.017 0.000 2.315 322 I HA -0.069 4.101 4.170 0.000 0.000 0.248 322 I C 2.634 178.645 176.117 -0.176 0.000 1.117 322 I CA 0.772 62.022 61.300 -0.083 0.000 1.404 322 I CB -1.117 36.807 38.000 -0.128 0.000 1.071 322 I HN 0.215 nan 8.210 nan 0.000 0.419 323 V N 0.541 120.366 119.914 -0.147 0.000 2.453 323 V HA -0.226 3.894 4.120 0.000 0.000 0.247 323 V C 2.493 178.541 176.094 -0.077 0.000 1.048 323 V CA 1.285 63.513 62.300 -0.120 0.000 1.049 323 V CB -0.753 31.045 31.823 -0.041 0.000 0.672 323 V HN 0.447 nan 8.190 nan 0.000 0.457 324 Q N 0.466 120.247 119.800 -0.032 0.000 2.050 324 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 324 Q C 2.422 178.342 176.000 -0.133 0.000 0.980 324 Q CA 1.779 57.595 55.803 0.023 0.000 0.840 324 Q CB -0.576 28.270 28.738 0.180 0.000 0.898 324 Q HN 0.699 nan 8.270 nan 0.000 0.424 325 G N 0.506 109.041 108.800 -0.442 0.000 2.448 325 G HA2 -0.144 3.816 3.960 0.000 0.000 0.219 325 G HA3 -0.144 3.816 3.960 0.000 0.000 0.219 325 G C 1.329 175.802 174.900 -0.711 0.000 1.127 325 G CA 0.766 45.064 45.100 -1.336 0.000 0.766 325 G HN 0.399 nan 8.290 nan 0.000 0.552 326 A N -0.221 122.364 122.820 -0.390 0.000 2.218 326 A HA 0.382 4.703 4.320 0.000 0.000 0.209 326 A C 2.085 179.569 177.584 -0.166 0.000 1.168 326 A CA 0.387 52.288 52.037 -0.227 0.000 0.804 326 A CB -0.113 18.789 19.000 -0.164 0.000 0.834 326 A HN 0.290 nan 8.150 nan 0.000 0.482 327 L N 0.439 121.559 121.223 -0.172 0.000 2.046 327 L HA -0.149 4.191 4.340 0.000 0.000 0.208 327 L C 2.320 179.085 176.870 -0.174 0.000 1.077 327 L CA 2.274 57.014 54.840 -0.167 0.000 0.747 327 L CB -0.588 41.390 42.059 -0.136 0.000 0.896 327 L HN 0.501 nan 8.230 nan 0.000 0.432 328 K N -1.033 119.287 120.400 -0.133 0.000 2.001 328 K HA -0.193 4.127 4.320 0.000 0.000 0.214 328 K C 2.031 178.586 176.600 -0.075 0.000 1.050 328 K CA 2.086 58.317 56.287 -0.093 0.000 0.934 328 K CB -0.194 32.271 32.500 -0.058 0.000 0.718 328 K HN 0.315 nan 8.250 nan 0.000 0.443 329 S N 0.979 116.638 115.700 -0.069 0.000 2.402 329 S HA -0.050 4.420 4.470 0.000 0.000 0.229 329 S C 1.955 176.533 174.600 -0.036 0.000 1.021 329 S CA 1.078 59.255 58.200 -0.039 0.000 0.974 329 S CB -0.200 62.980 63.200 -0.034 0.000 0.800 329 S HN 0.285 nan 8.310 nan 0.000 0.484 330 I N 1.408 121.930 120.570 -0.080 0.000 2.163 330 I HA -0.218 3.952 4.170 0.000 0.000 0.243 330 I C 1.985 178.071 176.117 -0.052 0.000 1.085 330 I CA 1.298 62.538 61.300 -0.099 0.000 1.347 330 I CB -0.345 37.511 38.000 -0.239 0.000 1.044 330 I HN 0.254 nan 8.210 nan 0.000 0.408 331 L N -0.705 120.420 121.223 -0.163 0.000 2.131 331 L HA -0.167 4.173 4.340 0.000 0.000 0.206 331 L C 2.574 179.474 176.870 0.051 0.000 1.087 331 L CA 0.880 55.602 54.840 -0.195 0.000 0.767 331 L CB -0.557 41.199 42.059 -0.506 0.000 0.917 331 L HN 0.368 nan 8.230 nan 0.000 0.441 332 C N -0.340 118.986 119.300 0.043 0.000 2.475 332 C HA -0.011 4.449 4.460 0.000 0.000 0.279 332 C C 2.714 177.769 174.990 0.109 0.000 1.322 332 C CA 0.432 59.505 59.018 0.092 0.000 1.734 332 C CB -0.679 27.090 27.740 0.049 0.000 2.005 332 C HN 0.431 nan 8.230 nan 0.000 0.495 333 R N -0.638 119.913 120.500 0.084 0.000 2.335 333 R HA 0.071 4.411 4.340 0.000 0.000 0.210 333 R C 0.311 176.655 176.300 0.074 0.000 0.892 333 R CA 0.123 56.265 56.100 0.070 0.000 1.048 333 R CB -0.065 30.254 30.300 0.032 0.000 1.067 333 R HN 0.325 nan 8.270 nan 0.000 0.524 334 T N 4.218 118.839 114.554 0.111 0.000 2.817 334 T HA 0.110 4.460 4.350 0.000 0.000 0.295 334 T C -2.295 172.459 174.700 0.091 0.000 0.958 334 T CA -0.813 61.316 62.100 0.048 0.000 1.157 334 T CB 0.940 69.885 68.868 0.129 0.000 0.898 334 T HN -0.032 nan 8.240 nan 0.000 0.536 335 P HA 0.216 nan 4.420 nan 0.000 0.274 335 P C 1.249 178.641 177.300 0.153 0.000 1.237 335 P CA -0.383 62.774 63.100 0.095 0.000 0.793 335 P CB 0.433 32.171 31.700 0.063 0.000 0.977 336 G N 1.540 110.485 108.800 0.241 0.000 2.442 336 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 336 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 336 G C 1.138 176.197 174.900 0.265 0.000 1.141 336 G CA 0.527 45.827 45.100 0.334 0.000 0.763 336 G HN 0.708 nan 8.290 nan 0.000 0.554 337 E N -0.173 120.129 120.200 0.169 0.000 2.153 337 E HA -0.170 4.180 4.350 0.000 0.000 0.194 337 E C 2.154 178.834 176.600 0.133 0.000 0.988 337 E CA 0.830 57.331 56.400 0.168 0.000 0.811 337 E CB -0.549 29.225 29.700 0.124 0.000 0.746 337 E HN 0.436 nan 8.360 nan 0.000 0.466 338 F N 1.906 121.795 119.950 -0.102 0.000 2.069 338 F HA -0.233 4.294 4.527 0.000 0.000 0.298 338 F C 1.867 177.540 175.800 -0.211 0.000 1.113 338 F CA 1.572 59.436 58.000 -0.226 0.000 1.214 338 F CB -0.460 38.296 39.000 -0.407 0.000 0.978 338 F HN -0.118 nan 8.300 nan 0.000 0.474 339 Y N -0.697 119.541 120.300 -0.104 0.000 2.181 339 Y HA -0.190 4.360 4.550 0.000 0.000 0.288 339 Y C 2.693 178.505 175.900 -0.146 0.000 1.146 339 Y CA 1.896 59.857 58.100 -0.233 0.000 1.164 339 Y CB -1.545 36.882 38.460 -0.056 0.000 0.982 339 Y HN 0.298 nan 8.280 nan 0.000 0.515 340 H N 0.291 119.392 119.070 0.052 0.000 2.321 340 H HA -0.132 4.425 4.556 0.000 0.000 0.300 340 H C 1.826 177.136 175.328 -0.030 0.000 1.087 340 H CA 2.083 58.146 56.048 0.026 0.000 1.319 340 H CB -0.278 29.515 29.762 0.052 0.000 1.379 340 H HN 0.116 nan 8.280 nan 0.000 0.501 341 N N -0.438 118.155 118.700 -0.178 0.000 2.166 341 N HA -0.120 4.620 4.740 0.000 0.000 0.186 341 N C 1.829 177.207 175.510 -0.219 0.000 1.019 341 N CA 1.673 54.592 53.050 -0.219 0.000 0.856 341 N CB -0.672 37.746 38.487 -0.114 0.000 0.993 341 N HN 0.439 nan 8.380 nan 0.000 0.426 342 T N 1.591 115.966 114.554 -0.299 0.000 2.708 342 T HA -0.013 4.337 4.350 0.000 0.000 0.266 342 T C 2.079 176.707 174.700 -0.119 0.000 1.037 342 T CA 0.783 62.724 62.100 -0.266 0.000 1.146 342 T CB -0.244 68.357 68.868 -0.445 0.000 0.865 342 T HN 0.148 nan 8.240 nan 0.000 0.435 343 L N 0.716 121.863 121.223 -0.127 0.000 2.217 343 L HA -0.023 4.317 4.340 0.000 0.000 0.211 343 L C 2.809 179.591 176.870 -0.147 0.000 1.107 343 L CA 0.693 55.497 54.840 -0.060 0.000 0.783 343 L CB -0.478 41.600 42.059 0.032 0.000 0.919 343 L HN 0.203 nan 8.230 nan 0.000 0.442 344 S N -0.087 115.481 115.700 -0.221 0.000 2.355 344 S HA -0.171 4.299 4.470 0.000 0.000 0.222 344 S C 1.809 176.302 174.600 -0.178 0.000 1.031 344 S CA 1.210 59.272 58.200 -0.230 0.000 0.993 344 S CB -0.383 62.632 63.200 -0.308 0.000 0.859 344 S HN 0.379 nan 8.310 nan 0.000 0.453 345 F N 2.488 122.288 119.950 -0.249 0.000 2.095 345 F HA -0.107 4.420 4.527 0.000 0.000 0.298 345 F C 1.815 177.446 175.800 -0.282 0.000 1.104 345 F CA 1.313 59.180 58.000 -0.223 0.000 1.232 345 F CB -0.415 38.471 39.000 -0.190 0.000 0.987 345 F HN 0.090 nan 8.300 nan 0.000 0.475 346 L N 0.209 121.238 121.223 -0.324 0.000 2.046 346 L HA -0.230 4.110 4.340 0.000 0.000 0.208 346 L C 2.677 178.966 176.870 -0.968 0.000 1.077 346 L CA 1.719 56.207 54.840 -0.586 0.000 0.747 346 L CB -0.772 41.042 42.059 -0.410 0.000 0.896 346 L HN 0.143 nan 8.230 nan 0.000 0.432 347 K N 0.009 119.855 120.400 -0.924 0.000 2.001 347 K HA -0.153 4.167 4.320 0.000 0.000 0.208 347 K C 2.248 178.556 176.600 -0.488 0.000 1.048 347 K CA 1.754 57.539 56.287 -0.836 0.000 0.932 347 K CB 0.017 32.301 32.500 -0.360 0.000 0.715 347 K HN 0.174 nan 8.250 nan 0.000 0.437 348 S N 1.424 116.887 115.700 -0.396 0.000 2.372 348 S HA -0.179 4.291 4.470 0.000 0.000 0.227 348 S C 1.705 176.095 174.600 -0.350 0.000 1.044 348 S CA 1.791 59.805 58.200 -0.309 0.000 1.050 348 S CB -0.503 62.525 63.200 -0.286 0.000 0.901 348 S HN 0.377 nan 8.310 nan 0.000 0.447 349 N N 1.208 119.589 118.700 -0.531 0.000 2.216 349 N HA 0.108 4.848 4.740 0.000 0.000 0.183 349 N C 1.717 177.041 175.510 -0.310 0.000 1.017 349 N CA 1.098 53.860 53.050 -0.479 0.000 0.861 349 N CB -0.536 37.513 38.487 -0.729 0.000 0.986 349 N HN 0.387 nan 8.380 nan 0.000 0.428 350 A N 0.721 123.329 122.820 -0.352 0.000 1.877 350 A HA -0.149 4.172 4.320 0.000 0.000 0.216 350 A C 1.778 179.335 177.584 -0.044 0.000 1.186 350 A CA 1.711 53.638 52.037 -0.183 0.000 0.620 350 A CB -0.579 18.272 19.000 -0.249 0.000 0.822 350 A HN 0.203 nan 8.150 nan 0.000 0.443 351 D N -0.294 120.054 120.400 -0.085 0.000 2.087 351 D HA -0.155 4.485 4.640 0.000 0.000 0.192 351 D C 1.898 178.219 176.300 0.035 0.000 0.993 351 D CA 1.514 55.517 54.000 0.005 0.000 0.828 351 D CB -0.690 40.087 40.800 -0.039 0.000 0.968 351 D HN 0.323 nan 8.370 nan 0.000 0.448 352 L N 0.715 121.912 121.223 -0.043 0.000 2.013 352 L HA -0.200 4.140 4.340 0.000 0.000 0.212 352 L C 2.512 179.372 176.870 -0.017 0.000 1.073 352 L CA 1.760 56.575 54.840 -0.042 0.000 0.753 352 L CB -0.865 41.141 42.059 -0.090 0.000 0.890 352 L HN 0.211 nan 8.230 nan 0.000 0.432 353 C N -1.435 117.854 119.300 -0.018 0.000 2.462 353 C HA -0.191 4.269 4.460 0.000 0.000 0.278 353 C C 2.752 177.771 174.990 0.048 0.000 1.253 353 C CA 0.833 59.854 59.018 0.006 0.000 1.713 353 C CB -1.170 26.570 27.740 0.001 0.000 2.049 353 C HN 0.721 nan 8.230 nan 0.000 0.477 354 Y N 1.822 122.118 120.300 -0.008 0.000 2.128 354 Y HA 0.001 4.551 4.550 0.000 0.000 0.284 354 Y C 2.326 178.235 175.900 0.014 0.000 1.154 354 Y CA 2.217 60.328 58.100 0.020 0.000 1.149 354 Y CB -0.902 37.576 38.460 0.030 0.000 0.976 354 Y HN 0.314 nan 8.280 nan 0.000 0.505 355 G N -0.131 108.695 108.800 0.044 0.000 2.421 355 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 355 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 355 G C 1.860 176.696 174.900 -0.108 0.000 1.171 355 G CA 1.233 46.311 45.100 -0.037 0.000 0.775 355 G HN 0.653 nan 8.290 nan 0.000 0.543 356 A N 0.692 123.474 122.820 -0.064 0.000 1.884 356 A HA -0.049 4.271 4.320 0.000 0.000 0.219 356 A C 2.398 179.939 177.584 -0.072 0.000 1.197 356 A CA 1.738 53.744 52.037 -0.053 0.000 0.637 356 A CB -0.484 18.499 19.000 -0.028 0.000 0.827 356 A HN 0.386 nan 8.150 nan 0.000 0.450 357 L N -1.508 119.654 121.223 -0.101 0.000 2.446 357 L HA 0.079 4.419 4.340 0.000 0.000 0.219 357 L C 2.867 179.654 176.870 -0.140 0.000 1.116 357 L CA 0.511 55.303 54.840 -0.080 0.000 0.844 357 L CB -0.491 41.543 42.059 -0.041 0.000 0.970 357 L HN 0.415 nan 8.230 nan 0.000 0.457 358 A N 0.939 123.592 122.820 -0.278 0.000 1.855 358 A HA -0.137 4.183 4.320 0.000 0.000 0.215 358 A C 2.609 180.102 177.584 -0.151 0.000 1.191 358 A CA 1.617 53.481 52.037 -0.288 0.000 0.613 358 A CB -0.705 18.003 19.000 -0.486 0.000 0.829 358 A HN 0.333 nan 8.150 nan 0.000 0.442 359 A N -0.174 122.570 122.820 -0.128 0.000 1.997 359 A HA -0.082 4.238 4.320 0.000 0.000 0.221 359 A C 1.115 178.655 177.584 -0.075 0.000 1.172 359 A CA 1.122 53.108 52.037 -0.086 0.000 0.645 359 A CB -0.811 18.149 19.000 -0.067 0.000 0.813 359 A HN 0.518 nan 8.150 nan 0.000 0.454 360 I N 1.084 121.622 120.570 -0.053 0.000 2.452 360 I HA 0.128 4.298 4.170 0.000 0.000 0.287 360 I C -2.343 173.754 176.117 -0.034 0.000 1.079 360 I CA -1.899 59.388 61.300 -0.021 0.000 1.387 360 I CB 0.815 38.850 38.000 0.058 0.000 1.404 360 I HN 0.021 nan 8.210 nan 0.000 0.522 361 P HA 0.104 nan 4.420 nan 0.000 0.267 361 P C 0.815 178.135 177.300 0.033 0.000 1.205 361 P CA 0.503 63.457 63.100 -0.243 0.000 0.765 361 P CB 0.878 32.133 31.700 -0.742 0.000 0.828 362 G N 2.102 111.011 108.800 0.180 0.000 2.234 362 G HA2 -0.187 3.773 3.960 0.000 0.000 0.235 362 G HA3 -0.187 3.773 3.960 0.000 0.000 0.235 362 G C -0.251 174.885 174.900 0.393 0.000 0.997 362 G CA -0.427 44.916 45.100 0.404 0.000 0.623 362 G HN 0.454 nan 8.290 nan 0.000 0.514 363 L N 0.445 121.800 121.223 0.219 0.000 2.322 363 L HA 0.708 5.048 4.340 0.000 0.000 0.281 363 L C 0.386 177.265 176.870 0.016 0.000 1.014 363 L CA -0.855 54.041 54.840 0.093 0.000 0.815 363 L CB 1.890 43.999 42.059 0.084 0.000 1.247 363 L HN 0.064 nan 8.230 nan 0.000 0.421 364 R N 3.619 124.105 120.500 -0.024 0.000 2.443 364 R HA 0.320 4.660 4.340 0.000 0.000 0.287 364 R C -2.552 173.766 176.300 0.029 0.000 1.425 364 R CA -1.580 54.514 56.100 -0.012 0.000 1.300 364 R CB 1.385 31.682 30.300 -0.004 0.000 1.129 364 R HN 0.322 nan 8.270 nan 0.000 0.577 365 P HA 0.087 nan 4.420 nan 0.000 0.274 365 P C -0.391 177.106 177.300 0.328 0.000 1.231 365 P CA -0.281 62.925 63.100 0.177 0.000 0.790 365 P CB 1.329 33.090 31.700 0.102 0.000 0.951 366 V N 3.263 123.420 119.914 0.404 0.000 2.357 366 V HA 0.287 4.407 4.120 0.000 0.000 0.284 366 V C 0.949 177.247 176.094 0.340 0.000 1.018 366 V CA -0.783 61.725 62.300 0.347 0.000 0.841 366 V CB 0.790 32.781 31.823 0.280 0.000 0.991 366 V HN 0.591 nan 8.190 nan 0.000 0.437 367 R N 7.636 128.226 120.500 0.149 0.000 2.537 367 R HA 0.381 4.721 4.340 0.000 0.000 0.280 367 R C -2.429 173.887 176.300 0.028 0.000 1.058 367 R CA -0.686 55.368 56.100 -0.077 0.000 1.057 367 R CB 0.719 30.534 30.300 -0.809 0.000 0.973 367 R HN 0.473 nan 8.270 nan 0.000 0.438 368 P HA 0.196 nan 4.420 nan 0.000 0.284 368 P C -0.766 176.496 177.300 -0.064 0.000 1.258 368 P CA -0.698 62.442 63.100 0.068 0.000 0.824 368 P CB 1.945 33.745 31.700 0.166 0.000 1.038 369 S N -0.471 115.030 115.700 -0.332 0.000 2.512 369 S HA 0.421 4.891 4.470 0.000 0.000 0.216 369 S C 0.752 174.522 174.600 -1.383 0.000 1.006 369 S CA 0.280 58.072 58.200 -0.680 0.000 0.915 369 S CB 0.330 63.322 63.200 -0.346 0.000 0.824 369 S HN 0.853 nan 8.310 nan 0.000 0.497 370 G N -0.182 108.001 108.800 -1.029 0.000 2.606 370 G HA2 0.660 4.620 3.960 0.000 0.000 0.300 370 G HA3 0.660 4.620 3.960 0.000 0.000 0.300 370 G C -0.407 174.311 174.900 -0.303 0.000 1.360 370 G CA 0.105 44.754 45.100 -0.752 0.000 0.783 370 G HN 0.733 nan 8.290 nan 0.000 0.484 371 A N -1.024 121.658 122.820 -0.230 0.000 5.949 371 A HA -0.093 4.227 4.320 0.000 0.000 0.275 371 A C 0.939 178.355 177.584 -0.280 0.000 2.055 371 A CA 2.082 53.853 52.037 -0.443 0.000 0.713 371 A CB -1.267 17.194 19.000 -0.898 0.000 1.146 371 A HN 1.545 nan 8.150 nan 0.000 0.370 372 M N -1.244 117.969 119.600 -0.645 0.000 2.625 372 M HA 0.380 4.860 4.480 0.000 0.000 0.396 372 M C -1.057 174.607 176.300 -1.061 0.000 1.174 372 M CA 0.365 55.192 55.300 -0.789 0.000 0.898 372 M CB 0.574 32.684 32.600 -0.818 0.000 1.450 372 M HN 0.542 nan 8.290 nan 0.000 0.522 373 Y N 0.591 120.820 120.300 -0.118 0.000 2.644 373 Y HA 0.786 5.336 4.550 0.000 0.000 0.338 373 Y C -0.745 175.123 175.900 -0.053 0.000 1.119 373 Y CA -1.856 56.189 58.100 -0.092 0.000 1.060 373 Y CB 1.271 39.630 38.460 -0.167 0.000 1.294 373 Y HN 0.003 nan 8.280 nan 0.000 0.472 374 L N -0.608 120.710 121.223 0.157 0.000 2.469 374 L HA 0.743 5.083 4.340 0.000 0.000 0.256 374 L C -1.185 175.774 176.870 0.150 0.000 1.006 374 L CA -1.424 53.503 54.840 0.145 0.000 0.832 374 L CB 1.654 43.827 42.059 0.189 0.000 1.421 374 L HN 0.457 nan 8.230 nan 0.000 0.410 375 M N 1.777 121.502 119.600 0.209 0.000 2.423 375 M HA 0.681 5.161 4.480 0.000 0.000 0.335 375 M C -0.956 175.618 176.300 0.457 0.000 1.177 375 M CA -0.584 54.906 55.300 0.317 0.000 1.038 375 M CB 2.049 34.824 32.600 0.291 0.000 1.641 375 M HN 0.516 nan 8.290 nan 0.000 0.455 376 V N 1.645 121.792 119.914 0.389 0.000 2.483 376 V HA 0.551 4.671 4.120 0.000 0.000 0.297 376 V C 0.503 176.536 176.094 -0.101 0.000 1.027 376 V CA -1.025 61.385 62.300 0.183 0.000 0.855 376 V CB 1.608 33.471 31.823 0.066 0.000 0.995 376 V HN 1.015 nan 8.190 nan 0.000 0.424 377 G N 4.467 113.001 108.800 -0.443 0.000 2.403 377 G HA2 0.593 4.554 3.960 0.000 0.000 0.259 377 G HA3 0.593 4.554 3.960 0.000 0.000 0.259 377 G C -0.531 174.055 174.900 -0.523 0.000 1.244 377 G CA -0.353 44.031 45.100 -1.195 0.000 0.849 377 G HN 0.635 nan 8.290 nan 0.000 0.532 378 I N 1.490 121.773 120.570 -0.478 0.000 2.339 378 I HA 0.138 4.308 4.170 0.000 0.000 0.290 378 I C 0.114 176.232 176.117 0.002 0.000 0.994 378 I CA -0.409 60.763 61.300 -0.213 0.000 1.191 378 I CB 1.907 39.686 38.000 -0.368 0.000 1.343 378 I HN 0.524 nan 8.210 nan 0.000 0.458 379 E N 6.831 127.153 120.200 0.203 0.000 1.775 379 E HA 0.057 4.407 4.350 0.000 0.000 0.266 379 E C 0.779 177.565 176.600 0.309 0.000 1.191 379 E CA -0.291 56.248 56.400 0.233 0.000 1.048 379 E CB 0.416 30.285 29.700 0.283 0.000 1.081 379 E HN 0.546 nan 8.360 nan 0.000 0.434 380 M N 1.586 121.320 119.600 0.224 0.000 2.260 380 M HA -0.208 4.272 4.480 0.000 0.000 0.261 380 M C 1.975 178.357 176.300 0.135 0.000 1.066 380 M CA 1.468 56.916 55.300 0.247 0.000 1.082 380 M CB -0.721 31.969 32.600 0.150 0.000 1.388 380 M HN 0.445 nan 8.290 nan 0.000 0.419 381 E N -0.724 119.474 120.200 -0.002 0.000 2.204 381 E HA -0.196 4.154 4.350 0.000 0.000 0.194 381 E C 1.271 177.649 176.600 -0.369 0.000 0.989 381 E CA 1.217 57.508 56.400 -0.181 0.000 0.824 381 E CB -0.765 28.789 29.700 -0.243 0.000 0.756 381 E HN 0.559 nan 8.360 nan 0.000 0.477 382 H N -0.730 118.149 119.070 -0.319 0.000 2.539 382 H HA 0.153 4.709 4.556 0.000 0.000 0.267 382 H C -0.253 174.523 175.328 -0.919 0.000 0.982 382 H CA 0.293 55.886 56.048 -0.757 0.000 1.146 382 H CB -0.005 29.102 29.762 -1.091 0.000 1.382 382 H HN 0.107 nan 8.280 nan 0.000 0.577 383 F N 1.152 121.097 119.950 -0.008 0.000 2.584 383 F HA 0.260 4.787 4.527 0.000 0.000 0.328 383 F C -1.692 173.989 175.800 -0.198 0.000 1.407 383 F CA -2.423 55.554 58.000 -0.039 0.000 1.145 383 F CB 1.264 40.408 39.000 0.240 0.000 1.440 383 F HN -0.084 nan 8.300 nan 0.000 0.580 384 P HA -0.229 nan 4.420 nan 0.000 0.216 384 P C 1.127 178.294 177.300 -0.222 0.000 1.153 384 P CA 1.709 64.663 63.100 -0.243 0.000 0.858 384 P CB 0.370 31.808 31.700 -0.438 0.000 0.789 385 E N -1.352 118.627 120.200 -0.369 0.000 2.187 385 E HA -0.155 4.195 4.350 0.000 0.000 0.199 385 E C 0.138 176.606 176.600 -0.220 0.000 1.004 385 E CA 0.802 56.965 56.400 -0.394 0.000 0.813 385 E CB -0.384 28.925 29.700 -0.651 0.000 0.736 385 E HN 0.297 nan 8.360 nan 0.000 0.468 386 F N -0.061 119.934 119.950 0.075 0.000 2.450 386 F HA 0.242 4.769 4.527 0.000 0.000 0.332 386 F C 1.321 177.173 175.800 0.087 0.000 1.093 386 F CA -1.050 57.004 58.000 0.090 0.000 1.003 386 F CB 1.094 40.188 39.000 0.156 0.000 1.151 386 F HN -0.260 nan 8.300 nan 0.000 0.474 387 E N 0.777 121.138 120.200 0.268 0.000 2.079 387 E HA 0.088 4.438 4.350 0.000 0.000 0.191 387 E C 0.020 176.711 176.600 0.152 0.000 0.961 387 E CA 0.718 57.213 56.400 0.159 0.000 0.823 387 E CB 0.113 29.877 29.700 0.107 0.000 0.789 387 E HN 0.532 nan 8.360 nan 0.000 0.459 388 N N 1.391 120.179 118.700 0.147 0.000 2.531 388 N HA 0.043 4.783 4.740 0.000 0.000 0.290 388 N C 0.480 176.049 175.510 0.099 0.000 1.257 388 N CA -0.217 52.894 53.050 0.102 0.000 0.863 388 N CB 1.196 39.724 38.487 0.068 0.000 1.320 388 N HN 0.001 nan 8.380 nan 0.000 0.538 389 D N -0.165 120.271 120.400 0.060 0.000 2.264 389 D HA -0.083 4.557 4.640 0.000 0.000 0.208 389 D C 1.543 177.869 176.300 0.043 0.000 0.966 389 D CA 0.809 54.825 54.000 0.027 0.000 0.864 389 D CB -0.232 40.583 40.800 0.026 0.000 0.933 389 D HN 0.132 nan 8.370 nan 0.000 0.499 390 V N 1.316 121.251 119.914 0.034 0.000 2.307 390 V HA -0.227 3.893 4.120 0.000 0.000 0.245 390 V C 2.509 178.596 176.094 -0.012 0.000 1.045 390 V CA 1.854 64.164 62.300 0.017 0.000 1.024 390 V CB -0.598 31.234 31.823 0.014 0.000 0.651 390 V HN 0.151 nan 8.190 nan 0.000 0.449 391 E N -0.575 119.615 120.200 -0.016 0.000 2.072 391 E HA -0.209 4.141 4.350 0.000 0.000 0.191 391 E C 2.038 178.435 176.600 -0.338 0.000 0.985 391 E CA 1.445 57.793 56.400 -0.087 0.000 0.801 391 E CB -0.250 29.468 29.700 0.030 0.000 0.750 391 E HN 0.604 nan 8.360 nan 0.000 0.452 392 F N 1.874 121.474 119.950 -0.584 0.000 2.065 392 F HA -0.288 4.239 4.527 0.000 0.000 0.298 392 F C 2.695 178.188 175.800 -0.511 0.000 1.112 392 F CA 2.222 59.720 58.000 -0.838 0.000 1.212 392 F CB -0.398 38.313 39.000 -0.481 0.000 0.975 392 F HN 0.029 nan 8.300 nan 0.000 0.476 393 T N -2.638 111.929 114.554 0.021 0.000 2.915 393 T HA -0.131 4.220 4.350 0.000 0.000 0.269 393 T C 1.668 176.297 174.700 -0.119 0.000 1.071 393 T CA 1.428 63.523 62.100 -0.008 0.000 1.132 393 T CB -0.527 68.388 68.868 0.078 0.000 0.878 393 T HN 0.460 nan 8.240 nan 0.000 0.479 394 E N 0.699 120.817 120.200 -0.137 0.000 2.046 394 E HA -0.036 4.314 4.350 0.000 0.000 0.190 394 E C 2.764 179.256 176.600 -0.179 0.000 0.982 394 E CA 0.598 56.920 56.400 -0.129 0.000 0.800 394 E CB 0.001 29.649 29.700 -0.086 0.000 0.756 394 E HN 0.335 nan 8.360 nan 0.000 0.449 395 R N 0.502 120.851 120.500 -0.252 0.000 2.092 395 R HA -0.121 4.219 4.340 0.000 0.000 0.231 395 R C 2.457 178.577 176.300 -0.300 0.000 1.119 395 R CA 0.585 56.585 56.100 -0.167 0.000 0.970 395 R CB -0.642 29.603 30.300 -0.093 0.000 0.864 395 R HN 0.170 nan 8.270 nan 0.000 0.440 396 L N 1.025 121.779 121.223 -0.782 0.000 2.042 396 L HA -0.161 4.179 4.340 0.000 0.000 0.210 396 L C 2.213 178.809 176.870 -0.457 0.000 1.076 396 L CA 1.530 55.704 54.840 -1.109 0.000 0.749 396 L CB -0.485 40.915 42.059 -1.099 0.000 0.893 396 L HN -0.132 nan 8.230 nan 0.000 0.432 397 V N -0.155 119.595 119.914 -0.275 0.000 2.295 397 V HA -0.291 3.829 4.120 0.000 0.000 0.246 397 V C 2.786 178.812 176.094 -0.114 0.000 1.049 397 V CA 1.646 63.853 62.300 -0.155 0.000 1.024 397 V CB -1.374 30.362 31.823 -0.146 0.000 0.648 397 V HN 0.608 nan 8.190 nan 0.000 0.447 398 A N -0.420 122.341 122.820 -0.099 0.000 1.908 398 A HA -0.266 4.054 4.320 0.000 0.000 0.218 398 A C 2.180 179.767 177.584 0.004 0.000 1.181 398 A CA 2.223 54.240 52.037 -0.034 0.000 0.627 398 A CB -0.391 18.606 19.000 -0.005 0.000 0.818 398 A HN 0.668 nan 8.150 nan 0.000 0.445 399 E N -1.715 118.498 120.200 0.022 0.000 2.166 399 E HA -0.013 4.337 4.350 0.000 0.000 0.192 399 E C 1.472 178.107 176.600 0.057 0.000 0.967 399 E CA 0.696 57.157 56.400 0.102 0.000 0.840 399 E CB 0.103 29.979 29.700 0.294 0.000 0.795 399 E HN 0.490 nan 8.360 nan 0.000 0.470 400 Q N -0.349 119.439 119.800 -0.021 0.000 2.164 400 Q HA 0.191 4.531 4.340 0.000 0.000 0.226 400 Q C -0.075 175.902 176.000 -0.038 0.000 0.813 400 Q CA 0.081 55.872 55.803 -0.021 0.000 0.978 400 Q CB 1.561 30.274 28.738 -0.040 0.000 1.149 400 Q HN 0.012 nan 8.270 nan 0.000 0.489 401 S N 0.168 115.836 115.700 -0.053 0.000 3.614 401 S HA -0.111 4.359 4.470 0.000 0.000 0.360 401 S C -0.048 174.537 174.600 -0.024 0.000 1.023 401 S CA 0.467 58.645 58.200 -0.037 0.000 1.114 401 S CB -1.637 61.554 63.200 -0.016 0.000 0.907 401 S HN 0.179 nan 8.310 nan 0.000 0.470 402 V N 1.698 121.584 119.914 -0.047 0.000 2.448 402 V HA 0.382 4.502 4.120 0.000 0.000 0.295 402 V C 0.230 176.351 176.094 0.046 0.000 1.025 402 V CA -0.590 61.705 62.300 -0.008 0.000 0.859 402 V CB 1.750 33.549 31.823 -0.040 0.000 0.988 402 V HN 0.601 nan 8.190 nan 0.000 0.431 403 H N 3.960 123.014 119.070 -0.027 0.000 2.581 403 H HA 0.441 4.997 4.556 0.000 0.000 0.308 403 H C -0.999 174.340 175.328 0.018 0.000 1.040 403 H CA -0.523 55.517 56.048 -0.014 0.000 1.231 403 H CB 1.030 30.796 29.762 0.006 0.000 1.396 403 H HN 0.733 nan 8.280 nan 0.000 0.467 404 C N 4.977 124.246 119.300 -0.052 0.000 2.391 404 C HA 0.227 4.687 4.460 0.000 0.000 0.339 404 C C 0.026 174.887 174.990 -0.214 0.000 1.205 404 C CA -0.940 58.019 59.018 -0.100 0.000 1.937 404 C CB 0.914 28.662 27.740 0.013 0.000 2.341 404 C HN 0.675 nan 8.230 nan 0.000 0.516 405 L N 6.168 127.298 121.223 -0.155 0.000 2.315 405 L HA 0.384 4.724 4.340 0.000 0.000 0.283 405 L C -1.998 174.862 176.870 -0.017 0.000 1.089 405 L CA -1.576 53.184 54.840 -0.133 0.000 0.833 405 L CB 0.444 42.470 42.059 -0.055 0.000 1.170 405 L HN 0.470 nan 8.230 nan 0.000 0.442 406 P HA 0.053 nan 4.420 nan 0.000 0.271 406 P C -0.160 177.162 177.300 0.036 0.000 1.220 406 P CA -0.179 62.936 63.100 0.024 0.000 0.768 406 P CB 1.047 32.755 31.700 0.014 0.000 0.848 407 A N 3.331 126.242 122.820 0.152 0.000 2.209 407 A HA -0.071 4.250 4.320 0.000 0.000 0.212 407 A C 1.964 179.652 177.584 0.174 0.000 1.158 407 A CA 1.248 53.445 52.037 0.266 0.000 0.742 407 A CB -1.354 17.890 19.000 0.407 0.000 0.790 407 A HN 0.510 nan 8.150 nan 0.000 0.472 408 T N -0.513 114.089 114.554 0.080 0.000 2.778 408 T HA -0.228 4.122 4.350 0.000 0.000 0.269 408 T C 1.829 176.491 174.700 -0.063 0.000 1.050 408 T CA 1.689 63.806 62.100 0.029 0.000 1.137 408 T CB -0.743 68.131 68.868 0.010 0.000 0.860 408 T HN 0.665 nan 8.240 nan 0.000 0.468 409 C N 0.696 119.878 119.300 -0.198 0.000 2.403 409 C HA -0.095 4.365 4.460 0.000 0.000 0.277 409 C C 1.770 176.471 174.990 -0.482 0.000 1.248 409 C CA 0.377 59.143 59.018 -0.419 0.000 1.762 409 C CB -1.516 25.813 27.740 -0.685 0.000 2.014 409 C HN 0.522 nan 8.230 nan 0.000 0.486 410 F N 0.768 120.690 119.950 -0.047 0.000 2.660 410 F HA 0.195 4.722 4.527 0.000 0.000 0.297 410 F C 0.935 176.730 175.800 -0.008 0.000 1.132 410 F CA -0.126 57.834 58.000 -0.067 0.000 1.372 410 F CB -0.950 37.984 39.000 -0.109 0.000 1.003 410 F HN 0.178 nan 8.300 nan 0.000 0.524 411 E N -0.727 119.546 120.200 0.121 0.000 2.637 411 E HA -0.319 4.031 4.350 0.000 0.000 0.265 411 E C -0.831 175.898 176.600 0.215 0.000 1.073 411 E CA 0.620 57.093 56.400 0.122 0.000 0.778 411 E CB -2.171 27.588 29.700 0.097 0.000 1.362 411 E HN 0.656 nan 8.360 nan 0.000 0.413 412 Y N -0.681 119.657 120.300 0.062 0.000 2.563 412 Y HA 0.278 4.828 4.550 0.000 0.000 0.351 412 Y C -2.450 173.528 175.900 0.132 0.000 1.087 412 Y CA -1.982 56.156 58.100 0.062 0.000 1.272 412 Y CB 1.263 39.719 38.460 -0.007 0.000 1.095 412 Y HN -0.134 nan 8.280 nan 0.000 0.620 413 P HA 0.028 nan 4.420 nan 0.000 0.270 413 P C -0.231 177.164 177.300 0.158 0.000 1.227 413 P CA 0.645 63.785 63.100 0.067 0.000 0.788 413 P CB 0.546 32.255 31.700 0.015 0.000 0.926 414 N N -2.752 116.035 118.700 0.146 0.000 2.778 414 N HA -0.204 4.536 4.740 0.000 0.000 0.249 414 N C -0.638 174.932 175.510 0.099 0.000 1.069 414 N CA 1.294 54.413 53.050 0.114 0.000 0.831 414 N CB -1.956 36.589 38.487 0.097 0.000 1.142 414 N HN 0.282 nan 8.380 nan 0.000 0.573 415 F N -0.099 119.903 119.950 0.086 0.000 2.611 415 F HA 0.716 5.243 4.527 0.000 0.000 0.324 415 F C 0.488 176.337 175.800 0.082 0.000 1.061 415 F CA -0.862 57.224 58.000 0.143 0.000 0.954 415 F CB 1.461 40.673 39.000 0.353 0.000 1.301 415 F HN -0.216 nan 8.300 nan 0.000 0.482 416 I N 1.118 121.830 120.570 0.237 0.000 2.828 416 I HA 0.521 4.691 4.170 0.000 0.000 0.302 416 I C -0.770 175.462 176.117 0.192 0.000 1.101 416 I CA -1.016 60.373 61.300 0.149 0.000 1.031 416 I CB 2.399 40.413 38.000 0.023 0.000 1.231 416 I HN 0.419 nan 8.210 nan 0.000 0.427 417 R N 3.315 123.918 120.500 0.173 0.000 2.532 417 R HA 0.803 5.143 4.340 0.000 0.000 0.295 417 R C -1.699 174.680 176.300 0.132 0.000 0.968 417 R CA -0.479 55.713 56.100 0.153 0.000 0.916 417 R CB 1.889 32.293 30.300 0.174 0.000 1.124 417 R HN 0.530 nan 8.270 nan 0.000 0.463 418 V N 4.813 124.812 119.914 0.142 0.000 2.656 418 V HA 0.273 4.393 4.120 0.000 0.000 0.307 418 V C -0.071 176.119 176.094 0.161 0.000 1.051 418 V CA -1.031 61.343 62.300 0.123 0.000 0.893 418 V CB 1.714 33.591 31.823 0.090 0.000 0.999 418 V HN 0.645 nan 8.190 nan 0.000 0.426 419 V N 3.637 123.642 119.914 0.150 0.000 2.530 419 V HA 0.457 4.577 4.120 0.000 0.000 0.282 419 V C 0.790 176.888 176.094 0.007 0.000 1.048 419 V CA 0.040 62.397 62.300 0.095 0.000 0.997 419 V CB 0.830 32.730 31.823 0.130 0.000 0.987 419 V HN 0.890 nan 8.190 nan 0.000 0.477 420 I N 1.372 121.891 120.570 -0.085 0.000 3.855 420 I HA 0.214 4.384 4.170 0.000 0.000 0.327 420 I C 1.323 177.382 176.117 -0.097 0.000 1.359 420 I CA 0.568 61.799 61.300 -0.116 0.000 1.142 420 I CB -0.295 37.602 38.000 -0.172 0.000 1.041 420 I HN 0.775 nan 8.210 nan 0.000 0.403 421 T N -1.492 113.075 114.554 0.022 0.000 3.040 421 T HA 0.246 4.596 4.350 0.000 0.000 0.250 421 T C 0.814 175.697 174.700 0.304 0.000 1.058 421 T CA 0.245 62.467 62.100 0.203 0.000 0.988 421 T CB -0.596 68.341 68.868 0.115 0.000 0.993 421 T HN 0.264 nan 8.240 nan 0.000 0.519 422 V N -0.130 119.890 119.914 0.177 0.000 2.963 422 V HA 0.419 4.539 4.120 0.000 0.000 0.306 422 V C -2.703 173.461 176.094 0.117 0.000 1.077 422 V CA -2.403 59.924 62.300 0.044 0.000 1.124 422 V CB -0.148 31.561 31.823 -0.191 0.000 0.987 422 V HN -0.015 nan 8.190 nan 0.000 0.487 423 P HA 0.012 nan 4.420 nan 0.000 0.266 423 P C 0.864 178.198 177.300 0.056 0.000 1.193 423 P CA 0.228 63.396 63.100 0.114 0.000 0.770 423 P CB 0.425 32.116 31.700 -0.015 0.000 0.836 424 E N 2.474 122.734 120.200 0.100 0.000 2.085 424 E HA -0.169 4.181 4.350 0.000 0.000 0.194 424 E C 1.512 178.089 176.600 -0.039 0.000 0.994 424 E CA 2.010 58.398 56.400 -0.021 0.000 0.801 424 E CB -0.284 29.404 29.700 -0.019 0.000 0.743 424 E HN 0.296 nan 8.360 nan 0.000 0.453 425 V N -0.700 119.200 119.914 -0.024 0.000 2.515 425 V HA -0.200 3.920 4.120 0.000 0.000 0.250 425 V C 2.600 178.660 176.094 -0.057 0.000 1.058 425 V CA 1.995 64.273 62.300 -0.036 0.000 1.064 425 V CB -0.784 31.023 31.823 -0.026 0.000 0.675 425 V HN 0.182 nan 8.190 nan 0.000 0.461 426 M N -0.541 119.007 119.600 -0.087 0.000 2.200 426 M HA -0.055 4.425 4.480 0.000 0.000 0.265 426 M C 2.167 178.404 176.300 -0.105 0.000 1.066 426 M CA 2.408 57.630 55.300 -0.130 0.000 1.127 426 M CB -0.101 32.347 32.600 -0.253 0.000 1.379 426 M HN 0.460 nan 8.290 nan 0.000 0.420 427 M N 0.490 120.034 119.600 -0.093 0.000 2.117 427 M HA -0.134 4.346 4.480 0.000 0.000 0.262 427 M C 1.709 177.976 176.300 -0.054 0.000 1.065 427 M CA 1.649 56.904 55.300 -0.075 0.000 1.114 427 M CB -0.680 31.865 32.600 -0.091 0.000 1.361 427 M HN 0.389 nan 8.290 nan 0.000 0.408 428 L N 0.182 121.373 121.223 -0.052 0.000 1.994 428 L HA -0.158 4.182 4.340 0.000 0.000 0.208 428 L C 2.262 179.116 176.870 -0.027 0.000 1.071 428 L CA 2.451 57.268 54.840 -0.037 0.000 0.745 428 L CB -1.242 40.796 42.059 -0.035 0.000 0.892 428 L HN 0.489 nan 8.230 nan 0.000 0.431 429 E N -0.035 120.147 120.200 -0.030 0.000 2.070 429 E HA -0.243 4.107 4.350 0.000 0.000 0.197 429 E C 2.056 178.647 176.600 -0.015 0.000 1.004 429 E CA 1.917 58.304 56.400 -0.022 0.000 0.805 429 E CB -0.546 29.137 29.700 -0.029 0.000 0.744 429 E HN 0.558 nan 8.360 nan 0.000 0.451 430 A N -0.182 122.623 122.820 -0.024 0.000 1.902 430 A HA -0.206 4.114 4.320 0.000 0.000 0.217 430 A C 2.623 180.210 177.584 0.005 0.000 1.181 430 A CA 1.581 53.611 52.037 -0.013 0.000 0.623 430 A CB -1.047 17.940 19.000 -0.022 0.000 0.818 430 A HN 0.526 nan 8.150 nan 0.000 0.443 431 C N -0.137 119.164 119.300 0.002 0.000 2.440 431 C HA -0.066 4.394 4.460 0.000 0.000 0.278 431 C C 3.438 178.444 174.990 0.028 0.000 1.295 431 C CA 1.384 60.411 59.018 0.015 0.000 1.738 431 C CB -1.143 26.597 27.740 -0.000 0.000 1.987 431 C HN 0.808 nan 8.230 nan 0.000 0.492 432 S N 0.863 116.574 115.700 0.017 0.000 2.406 432 S HA -0.119 4.351 4.470 0.000 0.000 0.228 432 S C 1.870 176.497 174.600 0.044 0.000 1.020 432 S CA 0.902 59.117 58.200 0.025 0.000 0.965 432 S CB -0.505 62.702 63.200 0.012 0.000 0.798 432 S HN 0.643 nan 8.310 nan 0.000 0.488 433 R N 0.676 121.201 120.500 0.041 0.000 2.081 433 R HA 0.113 4.453 4.340 0.000 0.000 0.235 433 R C 2.316 178.679 176.300 0.105 0.000 1.131 433 R CA 1.743 57.878 56.100 0.058 0.000 0.960 433 R CB -0.624 29.693 30.300 0.028 0.000 0.856 433 R HN 0.465 nan 8.270 nan 0.000 0.436 434 I N 0.913 121.542 120.570 0.097 0.000 2.226 434 I HA -0.320 3.850 4.170 0.000 0.000 0.245 434 I C 2.877 179.136 176.117 0.237 0.000 1.100 434 I CA 1.281 62.679 61.300 0.164 0.000 1.374 434 I CB -0.348 37.732 38.000 0.133 0.000 1.057 434 I HN 0.284 nan 8.210 nan 0.000 0.413 435 Q N 1.456 121.348 119.800 0.152 0.000 2.030 435 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 435 Q C 1.995 178.078 176.000 0.138 0.000 0.986 435 Q CA 2.116 57.996 55.803 0.129 0.000 0.843 435 Q CB -0.102 28.675 28.738 0.064 0.000 0.904 435 Q HN 0.527 nan 8.270 nan 0.000 0.420 436 E N -0.190 120.086 120.200 0.126 0.000 2.058 436 E HA -0.196 4.154 4.350 0.000 0.000 0.194 436 E C 1.762 178.454 176.600 0.153 0.000 0.997 436 E CA 1.312 57.776 56.400 0.107 0.000 0.801 436 E CB -0.322 29.431 29.700 0.088 0.000 0.746 436 E HN 0.422 nan 8.360 nan 0.000 0.450 437 F N 1.235 121.232 119.950 0.078 0.000 2.069 437 F HA -0.287 4.240 4.527 0.000 0.000 0.298 437 F C 2.216 178.160 175.800 0.241 0.000 1.113 437 F CA 1.443 59.520 58.000 0.128 0.000 1.214 437 F CB -0.464 38.576 39.000 0.067 0.000 0.978 437 F HN 0.041 nan 8.300 nan 0.000 0.474 438 C N 0.721 120.209 119.300 0.313 0.000 2.429 438 C HA -0.174 4.286 4.460 0.000 0.000 0.277 438 C C 2.806 177.992 174.990 0.327 0.000 1.262 438 C CA 1.328 60.594 59.018 0.412 0.000 1.733 438 C CB -1.145 26.919 27.740 0.541 0.000 2.010 438 C HN 0.589 nan 8.230 nan 0.000 0.483 439 E N 1.034 121.325 120.200 0.152 0.000 2.110 439 E HA -0.225 4.125 4.350 0.000 0.000 0.193 439 E C 1.961 178.559 176.600 -0.004 0.000 0.988 439 E CA 1.526 57.956 56.400 0.050 0.000 0.804 439 E CB -0.371 29.330 29.700 0.002 0.000 0.745 439 E HN 0.690 nan 8.360 nan 0.000 0.458 440 Q N -1.222 118.516 119.800 -0.102 0.000 2.369 440 Q HA -0.080 4.260 4.340 0.000 0.000 0.206 440 Q C 1.156 176.866 176.000 -0.483 0.000 0.963 440 Q CA 0.799 56.418 55.803 -0.306 0.000 0.894 440 Q CB 0.131 28.628 28.738 -0.401 0.000 0.965 440 Q HN 0.408 nan 8.270 nan 0.000 0.475 441 H N -2.509 116.546 119.070 -0.025 0.000 3.058 441 H HA 0.072 4.628 4.556 0.000 0.000 0.266 441 H C -0.674 174.797 175.328 0.239 0.000 1.135 441 H CA -0.313 55.756 56.048 0.036 0.000 1.174 441 H CB 0.354 30.037 29.762 -0.132 0.000 1.581 441 H HN 0.154 nan 8.280 nan 0.000 0.553 442 Y N 2.831 123.217 120.300 0.144 0.000 2.425 442 Y HA 0.112 4.662 4.550 0.000 0.000 0.331 442 Y C 0.080 175.905 175.900 -0.124 0.000 1.157 442 Y CA 0.358 58.395 58.100 -0.105 0.000 1.372 442 Y CB 0.276 38.668 38.460 -0.113 0.000 1.253 442 Y HN 0.099 nan 8.280 nan 0.000 0.536 443 H N 4.165 122.874 119.070 -0.602 0.000 2.622 443 H HA 0.461 5.017 4.556 0.000 0.000 0.363 443 H C 0.029 175.105 175.328 -0.420 0.000 1.151 443 H CA 0.006 55.840 56.048 -0.357 0.000 1.184 443 H CB 1.466 31.062 29.762 -0.277 0.000 1.643 443 H HN 0.993 nan 8.280 nan 0.000 0.531 444 C N 0.000 119.277 119.300 -0.039 0.000 2.653 444 C HA 0.000 4.460 4.460 0.000 0.000 0.325 444 C CA 0.000 59.058 59.018 0.066 0.000 1.963 444 C CB 0.000 27.753 27.740 0.023 0.000 2.134 444 C HN 0.000 nan 8.230 nan 0.000 0.568