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 1zyr_1_P DATA FIRST_RESID 74 DATA SEQUENCE KISTSDPVRQ YLHEIGQVPL LTLEEEVELA RKVEEGMEAI KKLSEITGLD DATA SEQUENCE PDLIREVVRA KILGSARVRH IPGLKETLDP KTVEEIDQKL KSLPKEHKRY DATA SEQUENCE LHIAREGEAA RQHLIEANLR LVVSIAKKYT GRGLSFLDLI QEGNQGLIRA DATA SEQUENCE VEKFEYKRRF KFSTYATWWI RQAINRAIAD QARTIRIPVH MVETINKLSR DATA SEQUENCE TARQLQQELG REPTYEEIAE AMGPGWDAKR VEETLKIAQE PVSLETPIGD DATA SEQUENCE EKDSFYGDFI PDEHLPSPVD AATQSLLSEE LEKALSKLSE REAMVLKLRK DATA SEQUENCE GLIDGXXXXX EEVGAFFGVT RERIRQIENK ALRKLKYHES RTRKLRDFLD 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 74 K HA 0.000 nan 4.320 nan 0.000 0.191 74 K C 0.000 176.613 176.600 0.021 0.000 0.988 74 K CA 0.000 56.297 56.287 0.016 0.000 0.838 74 K CB 0.000 32.510 32.500 0.017 0.000 1.064 75 I N 3.192 123.777 120.570 0.026 0.000 2.556 75 I HA -0.019 4.151 4.170 -0.000 0.000 0.284 75 I C 1.384 177.528 176.117 0.044 0.000 1.114 75 I CA 0.238 61.558 61.300 0.033 0.000 1.418 75 I CB 1.062 39.082 38.000 0.032 0.000 1.394 75 I HN 0.456 nan 8.210 nan 0.000 0.552 76 S N 4.257 119.987 115.700 0.050 0.000 2.312 76 S HA -0.328 4.142 4.470 -0.000 0.000 0.520 76 S C 2.087 176.739 174.600 0.086 0.000 0.986 76 S CA 2.290 60.528 58.200 0.063 0.000 3.163 76 S CB -0.944 62.300 63.200 0.074 0.000 2.152 76 S HN 0.930 nan 8.310 nan 0.000 0.416 77 T N 0.872 115.506 114.554 0.133 0.000 2.731 77 T HA -0.307 4.043 4.350 -0.000 0.000 0.259 77 T C 1.734 176.531 174.700 0.162 0.000 1.054 77 T CA 2.277 64.494 62.100 0.195 0.000 1.158 77 T CB -1.481 67.567 68.868 0.299 0.000 0.847 77 T HN 0.309 nan 8.240 nan 0.000 0.470 78 S N 1.141 116.911 115.700 0.116 0.000 2.440 78 S HA -0.153 4.317 4.470 -0.000 0.000 0.240 78 S C 1.831 176.482 174.600 0.084 0.000 1.014 78 S CA 1.370 59.626 58.200 0.093 0.000 0.980 78 S CB -0.562 62.677 63.200 0.064 0.000 0.775 78 S HN 0.661 nan 8.310 nan 0.000 0.499 79 D N 0.632 121.072 120.400 0.067 0.000 2.149 79 D HA 0.022 4.662 4.640 -0.000 0.000 0.206 79 D C -0.984 175.318 176.300 0.004 0.000 0.967 79 D CA 0.602 54.621 54.000 0.032 0.000 0.848 79 D CB -0.807 39.998 40.800 0.009 0.000 0.998 79 D HN 0.226 nan 8.370 nan 0.000 0.474 80 P HA -0.086 nan 4.420 nan 0.000 0.214 80 P C 1.855 179.198 177.300 0.071 0.000 1.162 80 P CA 0.861 63.902 63.100 -0.097 0.000 0.879 80 P CB 0.033 31.803 31.700 0.117 0.000 0.786 81 V N 0.181 120.266 119.914 0.284 0.000 2.527 81 V HA -0.267 3.853 4.120 -0.000 0.000 0.255 81 V C 2.579 178.801 176.094 0.213 0.000 1.081 81 V CA 1.974 64.469 62.300 0.324 0.000 1.092 81 V CB -1.198 30.769 31.823 0.240 0.000 0.673 81 V HN 0.124 nan 8.190 nan 0.000 0.470 82 R N -0.373 120.211 120.500 0.140 0.000 2.093 82 R HA -0.098 4.242 4.340 -0.000 0.000 0.224 82 R C 2.356 178.774 176.300 0.197 0.000 1.101 82 R CA 1.162 57.358 56.100 0.161 0.000 0.979 82 R CB -0.088 30.304 30.300 0.154 0.000 0.877 82 R HN 0.589 nan 8.270 nan 0.000 0.441 83 Q N -0.756 119.062 119.800 0.029 0.000 2.049 83 Q HA -0.156 4.184 4.340 -0.000 0.000 0.198 83 Q C 1.840 177.847 176.000 0.011 0.000 0.971 83 Q CA 1.699 57.473 55.803 -0.048 0.000 0.833 83 Q CB -0.196 28.392 28.738 -0.249 0.000 0.896 83 Q HN 0.436 nan 8.270 nan 0.000 0.434 84 Y N 1.120 121.466 120.300 0.076 0.000 2.049 84 Y HA -0.263 4.287 4.550 -0.000 0.000 0.277 84 Y C 2.307 178.248 175.900 0.068 0.000 1.143 84 Y CA 0.927 59.063 58.100 0.060 0.000 1.115 84 Y CB -0.382 38.103 38.460 0.041 0.000 0.975 84 Y HN 0.039 nan 8.280 nan 0.000 0.487 85 L N -0.849 120.519 121.223 0.243 0.000 2.261 85 L HA -0.270 4.070 4.340 -0.000 0.000 0.216 85 L C 2.319 179.227 176.870 0.063 0.000 1.114 85 L CA 1.048 55.957 54.840 0.116 0.000 0.777 85 L CB -0.586 41.509 42.059 0.061 0.000 0.910 85 L HN 0.464 nan 8.230 nan 0.000 0.440 86 H N 0.271 119.380 119.070 0.064 0.000 2.372 86 H HA -0.062 4.494 4.556 -0.000 0.000 0.301 86 H C 1.874 177.227 175.328 0.041 0.000 1.065 86 H CA 1.291 57.362 56.048 0.039 0.000 1.364 86 H CB 0.365 30.137 29.762 0.016 0.000 1.406 86 H HN 0.441 nan 8.280 nan 0.000 0.521 87 E N -0.115 120.196 120.200 0.185 0.000 2.358 87 E HA 0.001 4.351 4.350 -0.000 0.000 0.195 87 E C 1.773 178.442 176.600 0.115 0.000 1.010 87 E CA 0.331 56.808 56.400 0.129 0.000 0.856 87 E CB 0.430 30.195 29.700 0.109 0.000 0.795 87 E HN 0.450 nan 8.360 nan 0.000 0.504 88 I N -0.272 120.366 120.570 0.114 0.000 3.339 88 I HA 0.050 4.220 4.170 -0.000 0.000 0.285 88 I C 2.333 178.485 176.117 0.058 0.000 1.201 88 I CA 0.323 61.675 61.300 0.087 0.000 1.434 88 I CB 0.069 38.124 38.000 0.091 0.000 1.152 88 I HN 0.095 nan 8.210 nan 0.000 0.443 89 G N 0.217 109.045 108.800 0.046 0.000 2.422 89 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 89 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 89 G C 1.541 176.458 174.900 0.029 0.000 1.146 89 G CA 0.548 45.657 45.100 0.014 0.000 0.769 89 G HN 0.379 nan 8.290 nan 0.000 0.547 90 Q N -0.366 119.465 119.800 0.053 0.000 2.319 90 Q HA 0.204 4.544 4.340 -0.000 0.000 0.209 90 Q C -0.159 175.868 176.000 0.046 0.000 0.884 90 Q CA 0.127 55.961 55.803 0.051 0.000 0.938 90 Q CB 0.708 29.488 28.738 0.070 0.000 1.098 90 Q HN 0.263 nan 8.270 nan 0.000 0.517 91 V N 2.289 122.235 119.914 0.053 0.000 2.502 91 V HA 0.377 4.497 4.120 -0.000 0.000 0.261 91 V C -2.598 173.523 176.094 0.044 0.000 0.996 91 V CA -1.301 61.027 62.300 0.047 0.000 1.095 91 V CB 0.638 32.499 31.823 0.065 0.000 1.325 91 V HN 0.114 nan 8.190 nan 0.000 0.574 92 P HA 0.359 nan 4.420 nan 0.000 0.285 92 P C 0.051 177.365 177.300 0.024 0.000 1.259 92 P CA -0.310 62.811 63.100 0.035 0.000 0.794 92 P CB 1.084 32.803 31.700 0.032 0.000 0.940 93 L N 3.397 124.636 121.223 0.027 0.000 2.490 93 L HA 0.029 4.369 4.340 -0.000 0.000 0.274 93 L C 0.888 177.767 176.870 0.015 0.000 1.201 93 L CA -0.351 54.495 54.840 0.010 0.000 0.869 93 L CB 0.160 42.226 42.059 0.011 0.000 1.123 93 L HN 0.308 nan 8.230 nan 0.000 0.484 94 L N 3.858 125.083 121.223 0.003 0.000 2.593 94 L HA -0.109 4.231 4.340 -0.000 0.000 0.287 94 L C 1.584 178.470 176.870 0.026 0.000 1.243 94 L CA 0.763 55.609 54.840 0.010 0.000 0.890 94 L CB 0.910 42.969 42.059 0.001 0.000 1.134 94 L HN 0.791 nan 8.230 nan 0.000 0.502 95 T N 5.963 120.537 114.554 0.032 0.000 2.718 95 T HA -0.231 4.119 4.350 -0.000 0.000 0.266 95 T C 1.543 176.277 174.700 0.057 0.000 1.033 95 T CA 2.334 64.461 62.100 0.045 0.000 1.151 95 T CB -0.057 68.835 68.868 0.041 0.000 0.853 95 T HN 0.664 nan 8.240 nan 0.000 0.466 96 L N -1.954 119.298 121.223 0.048 0.000 3.857 96 L HA 0.221 4.561 4.340 -0.000 0.000 0.369 96 L C 1.940 178.837 176.870 0.046 0.000 1.105 96 L CA -0.057 54.818 54.840 0.059 0.000 1.360 96 L CB 0.289 42.384 42.059 0.060 0.000 1.813 96 L HN -0.157 nan 8.230 nan 0.000 0.630 97 E N 1.320 121.536 120.200 0.027 0.000 2.107 97 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 97 E C 1.307 177.905 176.600 -0.003 0.000 0.982 97 E CA 1.267 57.675 56.400 0.014 0.000 0.809 97 E CB 0.305 30.009 29.700 0.006 0.000 0.756 97 E HN 0.522 nan 8.360 nan 0.000 0.459 98 E N -0.004 120.187 120.200 -0.015 0.000 2.415 98 E HA 0.020 4.370 4.350 -0.000 0.000 0.197 98 E C 1.735 178.299 176.600 -0.060 0.000 1.007 98 E CA -0.008 56.365 56.400 -0.046 0.000 0.890 98 E CB 0.289 29.954 29.700 -0.058 0.000 0.891 98 E HN 0.242 nan 8.360 nan 0.000 0.496 99 E N 0.748 120.928 120.200 -0.033 0.000 2.008 99 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 99 E C 2.206 178.778 176.600 -0.046 0.000 0.986 99 E CA 0.970 57.335 56.400 -0.059 0.000 0.807 99 E CB 0.075 29.780 29.700 0.009 0.000 0.766 99 E HN -0.000 nan 8.360 nan 0.000 0.450 100 V N 2.080 122.018 119.914 0.040 0.000 2.317 100 V HA -0.328 3.792 4.120 -0.000 0.000 0.251 100 V C 2.441 178.511 176.094 -0.040 0.000 1.065 100 V CA 2.257 64.609 62.300 0.087 0.000 1.049 100 V CB -0.658 31.252 31.823 0.146 0.000 0.651 100 V HN 0.376 nan 8.190 nan 0.000 0.450 101 E N 0.270 120.442 120.200 -0.047 0.000 2.013 101 E HA -0.246 4.104 4.350 -0.000 0.000 0.202 101 E C 2.256 178.774 176.600 -0.137 0.000 1.018 101 E CA 2.091 58.443 56.400 -0.080 0.000 0.834 101 E CB -0.257 29.405 29.700 -0.063 0.000 0.770 101 E HN 0.561 nan 8.360 nan 0.000 0.459 102 L N 0.709 121.849 121.223 -0.137 0.000 1.971 102 L HA -0.240 4.100 4.340 -0.000 0.000 0.215 102 L C 2.923 179.674 176.870 -0.197 0.000 1.072 102 L CA 1.437 56.186 54.840 -0.151 0.000 0.758 102 L CB -0.844 41.125 42.059 -0.150 0.000 0.889 102 L HN 0.304 nan 8.230 nan 0.000 0.433 103 A N 0.037 122.714 122.820 -0.237 0.000 1.903 103 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 103 A C 2.441 179.782 177.584 -0.405 0.000 1.191 103 A CA 2.273 54.163 52.037 -0.246 0.000 0.638 103 A CB -0.801 18.143 19.000 -0.094 0.000 0.823 103 A HN 0.398 nan 8.150 nan 0.000 0.451 104 R N -0.078 120.062 120.500 -0.601 0.000 2.139 104 R HA -0.161 4.179 4.340 -0.000 0.000 0.243 104 R C 1.719 177.829 176.300 -0.317 0.000 1.145 104 R CA 1.840 57.499 56.100 -0.736 0.000 0.976 104 R CB -0.177 29.847 30.300 -0.459 0.000 0.866 104 R HN 0.609 nan 8.270 nan 0.000 0.449 105 K N -0.665 119.610 120.400 -0.207 0.000 2.365 105 K HA 0.028 4.348 4.320 -0.000 0.000 0.197 105 K C 1.793 178.346 176.600 -0.079 0.000 1.042 105 K CA 0.532 56.753 56.287 -0.109 0.000 0.987 105 K CB 0.491 32.942 32.500 -0.082 0.000 0.779 105 K HN 0.036 nan 8.250 nan 0.000 0.484 106 V N 1.375 121.228 119.914 -0.102 0.000 2.341 106 V HA -0.132 3.988 4.120 -0.000 0.000 0.240 106 V C 2.207 178.285 176.094 -0.026 0.000 1.035 106 V CA 1.328 63.594 62.300 -0.056 0.000 1.033 106 V CB -0.269 31.515 31.823 -0.064 0.000 0.678 106 V HN 0.281 nan 8.190 nan 0.000 0.464 107 E N 0.032 120.211 120.200 -0.036 0.000 2.171 107 E HA -0.309 4.041 4.350 -0.000 0.000 0.197 107 E C 2.124 178.743 176.600 0.032 0.000 0.997 107 E CA 1.551 57.963 56.400 0.020 0.000 0.810 107 E CB 0.062 29.797 29.700 0.058 0.000 0.738 107 E HN 0.528 nan 8.360 nan 0.000 0.467 108 E N -0.828 119.375 120.200 0.006 0.000 2.274 108 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 108 E C 1.648 178.282 176.600 0.057 0.000 0.996 108 E CA 1.055 57.478 56.400 0.038 0.000 0.840 108 E CB -0.199 29.509 29.700 0.013 0.000 0.772 108 E HN 0.333 nan 8.360 nan 0.000 0.491 109 G N 0.362 109.183 108.800 0.036 0.000 2.426 109 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.214 109 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.214 109 G C 1.486 176.419 174.900 0.055 0.000 1.156 109 G CA 0.583 45.713 45.100 0.050 0.000 0.802 109 G HN 0.259 nan 8.290 nan 0.000 0.534 110 M N 0.844 120.470 119.600 0.043 0.000 2.605 110 M HA -0.163 4.317 4.480 -0.000 0.000 0.269 110 M C 2.383 178.711 176.300 0.046 0.000 1.064 110 M CA 2.369 57.693 55.300 0.040 0.000 1.078 110 M CB -0.560 32.065 32.600 0.041 0.000 1.234 110 M HN 0.289 nan 8.290 nan 0.000 0.483 111 E N 0.357 120.591 120.200 0.056 0.000 2.253 111 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 111 E C 1.837 178.471 176.600 0.057 0.000 1.014 111 E CA 1.390 57.823 56.400 0.055 0.000 0.823 111 E CB -0.387 29.362 29.700 0.082 0.000 0.736 111 E HN 0.678 nan 8.360 nan 0.000 0.478 112 A N 1.296 124.180 122.820 0.106 0.000 1.832 112 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 112 A C 2.178 179.795 177.584 0.054 0.000 1.204 112 A CA 1.081 53.214 52.037 0.158 0.000 0.606 112 A CB -0.656 18.465 19.000 0.203 0.000 0.849 112 A HN 0.149 nan 8.150 nan 0.000 0.445 113 I N -0.181 120.415 120.570 0.044 0.000 2.381 113 I HA -0.354 3.816 4.170 -0.000 0.000 0.255 113 I C 2.404 178.512 176.117 -0.015 0.000 1.140 113 I CA 1.617 62.926 61.300 0.015 0.000 1.404 113 I CB -0.302 37.708 38.000 0.016 0.000 1.075 113 I HN 0.368 nan 8.210 nan 0.000 0.433 114 K N 0.580 120.965 120.400 -0.024 0.000 1.991 114 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 114 K C 2.032 178.574 176.600 -0.097 0.000 1.038 114 K CA 0.691 56.950 56.287 -0.047 0.000 0.943 114 K CB -0.158 32.320 32.500 -0.037 0.000 0.736 114 K HN -0.007 nan 8.250 nan 0.000 0.440 115 K N 1.378 121.686 120.400 -0.154 0.000 2.304 115 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 115 K C 2.002 178.444 176.600 -0.262 0.000 1.044 115 K CA 1.142 57.258 56.287 -0.285 0.000 0.932 115 K CB -0.373 31.774 32.500 -0.588 0.000 0.735 115 K HN 0.224 nan 8.250 nan 0.000 0.468 116 L N 0.455 121.585 121.223 -0.156 0.000 2.071 116 L HA -0.144 4.196 4.340 -0.000 0.000 0.201 116 L C 2.466 179.273 176.870 -0.106 0.000 1.076 116 L CA 1.329 56.103 54.840 -0.110 0.000 0.755 116 L CB -0.517 41.519 42.059 -0.038 0.000 0.915 116 L HN 0.180 nan 8.230 nan 0.000 0.445 117 S N -0.824 114.830 115.700 -0.077 0.000 2.399 117 S HA -0.281 4.189 4.470 -0.000 0.000 0.231 117 S C 1.717 176.268 174.600 -0.081 0.000 1.022 117 S CA 1.391 59.553 58.200 -0.064 0.000 0.983 117 S CB -0.545 62.629 63.200 -0.044 0.000 0.803 117 S HN 0.443 nan 8.310 nan 0.000 0.480 118 E N 0.886 121.025 120.200 -0.102 0.000 2.333 118 E HA -0.141 4.209 4.350 -0.000 0.000 0.200 118 E C 1.485 178.008 176.600 -0.129 0.000 1.010 118 E CA 1.340 57.674 56.400 -0.110 0.000 0.841 118 E CB -0.124 29.494 29.700 -0.136 0.000 0.757 118 E HN 0.745 nan 8.360 nan 0.000 0.508 119 I N -1.356 119.121 120.570 -0.155 0.000 4.124 119 I HA -0.035 4.135 4.170 -0.000 0.000 0.311 119 I C 1.718 177.763 176.117 -0.120 0.000 1.259 119 I CA 0.359 61.552 61.300 -0.179 0.000 1.315 119 I CB 0.485 38.297 38.000 -0.313 0.000 1.223 119 I HN -0.056 nan 8.210 nan 0.000 0.441 120 T N 0.223 114.720 114.554 -0.096 0.000 3.067 120 T HA 0.143 4.493 4.350 -0.000 0.000 0.257 120 T C 1.723 176.395 174.700 -0.047 0.000 1.105 120 T CA 0.910 62.972 62.100 -0.062 0.000 1.104 120 T CB 0.188 69.026 68.868 -0.050 0.000 0.925 120 T HN 0.553 nan 8.240 nan 0.000 0.498 121 G N 1.073 109.843 108.800 -0.050 0.000 2.284 121 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.261 121 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.261 121 G C 0.070 174.953 174.900 -0.029 0.000 0.997 121 G CA 0.095 45.173 45.100 -0.038 0.000 0.621 121 G HN 0.448 nan 8.290 nan 0.000 0.534 122 L N 2.169 123.375 121.223 -0.029 0.000 2.467 122 L HA 0.308 4.648 4.340 -0.000 0.000 0.270 122 L C 0.694 177.552 176.870 -0.021 0.000 1.205 122 L CA -0.173 54.654 54.840 -0.022 0.000 0.828 122 L CB 0.374 42.421 42.059 -0.020 0.000 1.101 122 L HN 0.183 nan 8.230 nan 0.000 0.479 123 D N 3.969 124.360 120.400 -0.014 0.000 2.455 123 D HA 0.009 4.649 4.640 -0.000 0.000 0.241 123 D C -1.634 174.660 176.300 -0.010 0.000 1.138 123 D CA -0.846 53.147 54.000 -0.011 0.000 0.877 123 D CB 0.870 41.666 40.800 -0.007 0.000 1.187 123 D HN 0.355 nan 8.370 nan 0.000 0.451 124 P HA -0.163 nan 4.420 nan 0.000 0.216 124 P C 1.007 178.306 177.300 -0.001 0.000 1.150 124 P CA 1.062 64.158 63.100 -0.007 0.000 0.837 124 P CB 0.150 31.846 31.700 -0.005 0.000 0.786 125 D N -1.471 118.929 120.400 0.001 0.000 2.378 125 D HA -0.078 4.562 4.640 -0.000 0.000 0.227 125 D C 1.568 177.869 176.300 0.002 0.000 1.012 125 D CA 0.503 54.505 54.000 0.004 0.000 0.905 125 D CB -0.315 40.488 40.800 0.005 0.000 0.895 125 D HN 0.173 nan 8.370 nan 0.000 0.532 126 L N 0.027 121.249 121.223 -0.000 0.000 2.433 126 L HA 0.113 4.453 4.340 -0.000 0.000 0.200 126 L C 2.159 179.029 176.870 -0.001 0.000 1.059 126 L CA 0.308 55.147 54.840 -0.001 0.000 0.835 126 L CB -0.123 41.934 42.059 -0.003 0.000 1.076 126 L HN -0.185 nan 8.230 nan 0.000 0.481 127 I N 0.198 120.766 120.570 -0.003 0.000 2.208 127 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 127 I C 2.621 178.739 176.117 0.002 0.000 1.097 127 I CA 1.331 62.629 61.300 -0.003 0.000 1.363 127 I CB -1.092 36.903 38.000 -0.007 0.000 1.051 127 I HN 0.404 nan 8.210 nan 0.000 0.413 128 R N 0.579 121.081 120.500 0.003 0.000 2.096 128 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 128 R C 2.087 178.391 176.300 0.006 0.000 1.127 128 R CA 1.258 57.362 56.100 0.007 0.000 0.968 128 R CB 0.102 30.407 30.300 0.008 0.000 0.861 128 R HN 0.266 nan 8.270 nan 0.000 0.440 129 E N -0.135 120.068 120.200 0.005 0.000 2.190 129 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 129 E C 1.997 178.600 176.600 0.005 0.000 0.978 129 E CA 0.621 57.024 56.400 0.005 0.000 0.839 129 E CB 0.192 29.895 29.700 0.005 0.000 0.787 129 E HN 0.154 nan 8.360 nan 0.000 0.473 130 V N 0.993 120.910 119.914 0.004 0.000 2.392 130 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 130 V C 2.514 178.611 176.094 0.006 0.000 1.059 130 V CA 1.261 63.564 62.300 0.004 0.000 1.051 130 V CB -0.491 31.334 31.823 0.002 0.000 0.658 130 V HN 0.066 nan 8.190 nan 0.000 0.455 131 V N -0.267 119.650 119.914 0.006 0.000 2.358 131 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 131 V C 2.534 178.632 176.094 0.008 0.000 1.047 131 V CA 1.781 64.087 62.300 0.009 0.000 1.035 131 V CB -0.753 31.076 31.823 0.011 0.000 0.658 131 V HN 0.456 nan 8.190 nan 0.000 0.452 132 R N -0.023 120.481 120.500 0.006 0.000 2.241 132 R HA -0.101 4.239 4.340 -0.000 0.000 0.224 132 R C 2.269 178.571 176.300 0.003 0.000 1.101 132 R CA 1.212 57.314 56.100 0.003 0.000 0.995 132 R CB -0.435 29.866 30.300 0.003 0.000 0.870 132 R HN 0.571 nan 8.270 nan 0.000 0.463 133 A N 1.434 124.257 122.820 0.006 0.000 1.854 133 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 133 A C 1.143 178.730 177.584 0.005 0.000 1.192 133 A CA 0.932 52.973 52.037 0.006 0.000 0.611 133 A CB 0.075 19.080 19.000 0.008 0.000 0.832 133 A HN 0.012 nan 8.150 nan 0.000 0.442 134 K N 0.323 120.728 120.400 0.007 0.000 2.751 134 K HA 0.369 4.689 4.320 -0.000 0.000 0.252 134 K C -0.373 176.232 176.600 0.008 0.000 1.277 134 K CA 0.086 56.378 56.287 0.009 0.000 1.226 134 K CB 0.073 32.581 32.500 0.012 0.000 1.658 134 K HN 0.452 nan 8.250 nan 0.000 0.303 135 I N -1.036 119.536 120.570 0.003 0.000 3.527 135 I HA -0.162 4.008 4.170 -0.000 0.000 0.264 135 I C 0.931 177.040 176.117 -0.013 0.000 1.042 135 I CA 0.255 61.554 61.300 -0.002 0.000 1.433 135 I CB -0.498 37.501 38.000 -0.001 0.000 2.059 135 I HN 0.118 nan 8.210 nan 0.000 0.354 136 L N 0.973 122.188 121.223 -0.014 0.000 2.599 136 L HA 0.744 5.084 4.340 -0.000 0.000 0.230 136 L C 0.709 177.569 176.870 -0.016 0.000 1.141 136 L CA 0.444 55.272 54.840 -0.021 0.000 0.877 136 L CB -0.619 41.429 42.059 -0.019 0.000 1.009 136 L HN 0.370 nan 8.230 nan 0.000 0.447 137 G N -1.822 106.972 108.800 -0.010 0.000 2.350 137 G HA2 0.244 4.204 3.960 -0.000 0.000 0.305 137 G HA3 0.244 4.204 3.960 -0.000 0.000 0.305 137 G C -0.864 174.034 174.900 -0.002 0.000 1.479 137 G CA -0.361 44.735 45.100 -0.008 0.000 0.949 137 G HN 0.053 nan 8.290 nan 0.000 0.651 138 S N -0.386 115.312 115.700 -0.004 0.000 2.612 138 S HA 0.421 4.891 4.470 -0.000 0.000 0.253 138 S C 2.194 176.795 174.600 0.003 0.000 1.346 138 S CA 0.506 58.704 58.200 -0.003 0.000 0.976 138 S CB 0.875 64.070 63.200 -0.008 0.000 0.949 138 S HN 1.882 nan 8.310 nan 0.000 0.584 139 A N 1.364 124.185 122.820 0.003 0.000 1.986 139 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 139 A C 2.075 179.673 177.584 0.024 0.000 1.171 139 A CA 2.093 54.137 52.037 0.012 0.000 0.640 139 A CB -0.913 18.091 19.000 0.006 0.000 0.811 139 A HN 0.879 nan 8.150 nan 0.000 0.451 140 R N -0.443 120.061 120.500 0.006 0.000 2.185 140 R HA -0.145 4.195 4.340 -0.000 0.000 0.247 140 R C 1.480 177.812 176.300 0.054 0.000 1.159 140 R CA 1.750 57.857 56.100 0.012 0.000 0.988 140 R CB -1.232 29.061 30.300 -0.012 0.000 0.871 140 R HN 0.307 nan 8.270 nan 0.000 0.458 141 V N 1.020 120.956 119.914 0.037 0.000 2.515 141 V HA -0.127 3.993 4.120 -0.000 0.000 0.250 141 V C 2.268 178.389 176.094 0.044 0.000 1.058 141 V CA 1.791 64.111 62.300 0.034 0.000 1.064 141 V CB -0.558 31.275 31.823 0.016 0.000 0.675 141 V HN 0.338 nan 8.190 nan 0.000 0.461 142 R N -1.475 119.057 120.500 0.053 0.000 2.297 142 R HA 0.032 4.372 4.340 -0.000 0.000 0.197 142 R C 2.152 178.492 176.300 0.068 0.000 0.943 142 R CA 0.237 56.365 56.100 0.047 0.000 1.038 142 R CB -0.202 30.121 30.300 0.038 0.000 0.957 142 R HN 0.656 nan 8.270 nan 0.000 0.484 143 H N 1.160 120.228 119.070 -0.003 0.000 2.281 143 H HA 0.030 4.586 4.556 -0.000 0.000 0.310 143 H C 1.916 177.242 175.328 -0.003 0.000 1.052 143 H CA 1.488 57.534 56.048 -0.003 0.000 1.331 143 H CB 0.031 29.791 29.762 -0.003 0.000 1.419 143 H HN -0.009 nan 8.280 nan 0.000 0.518 144 I N 1.020 121.651 120.570 0.101 0.000 2.142 144 I HA -0.184 3.986 4.170 -0.000 0.000 0.240 144 I C -0.380 175.721 176.117 -0.026 0.000 1.078 144 I CA 0.760 62.071 61.300 0.019 0.000 1.343 144 I CB -1.387 36.679 38.000 0.111 0.000 1.046 144 I HN 0.351 nan 8.210 nan 0.000 0.405 145 P HA -0.111 nan 4.420 nan 0.000 0.198 145 P C 0.589 177.875 177.300 -0.023 0.000 1.043 145 P CA 1.024 64.121 63.100 -0.006 0.000 0.892 145 P CB -0.293 31.410 31.700 0.006 0.000 0.701 146 G N 0.374 109.162 108.800 -0.019 0.000 2.546 146 G HA2 0.364 4.324 3.960 -0.000 0.000 0.320 146 G HA3 0.364 4.324 3.960 -0.000 0.000 0.320 146 G C -0.166 174.707 174.900 -0.045 0.000 0.984 146 G CA -0.443 44.642 45.100 -0.025 0.000 1.183 146 G HN 0.133 nan 8.290 nan 0.000 0.443 147 L N 1.374 122.552 121.223 -0.075 0.000 2.685 147 L HA -0.103 4.237 4.340 -0.000 0.000 0.305 147 L C 1.559 178.376 176.870 -0.088 0.000 1.258 147 L CA 0.252 55.018 54.840 -0.124 0.000 0.876 147 L CB 0.455 42.444 42.059 -0.117 0.000 1.124 147 L HN 0.427 nan 8.230 nan 0.000 0.507 148 K N 4.072 124.405 120.400 -0.111 0.000 2.272 148 K HA -0.168 4.152 4.320 -0.000 0.000 0.259 148 K C 0.615 177.203 176.600 -0.019 0.000 1.280 148 K CA 0.611 56.877 56.287 -0.035 0.000 1.275 148 K CB 0.171 32.671 32.500 -0.001 0.000 0.800 148 K HN 0.557 nan 8.250 nan 0.000 0.484 149 E N 2.237 122.431 120.200 -0.010 0.000 2.490 149 E HA 0.011 4.361 4.350 -0.000 0.000 0.209 149 E C -0.606 175.995 176.600 0.002 0.000 0.971 149 E CA 0.430 56.826 56.400 -0.006 0.000 0.988 149 E CB 0.632 30.327 29.700 -0.008 0.000 1.029 149 E HN 0.667 nan 8.360 nan 0.000 0.496 150 T N -1.079 113.480 114.554 0.007 0.000 3.011 150 T HA 0.432 4.782 4.350 -0.000 0.000 0.303 150 T C 0.177 174.888 174.700 0.019 0.000 0.997 150 T CA -0.673 61.433 62.100 0.011 0.000 1.007 150 T CB 1.024 69.898 68.868 0.009 0.000 1.017 150 T HN -0.014 nan 8.240 nan 0.000 0.443 151 L N 4.324 125.558 121.223 0.018 0.000 2.825 151 L HA -0.031 4.309 4.340 -0.000 0.000 0.278 151 L C 1.302 178.186 176.870 0.022 0.000 1.125 151 L CA -0.131 54.722 54.840 0.022 0.000 1.023 151 L CB -0.066 42.002 42.059 0.015 0.000 1.377 151 L HN 0.771 nan 8.230 nan 0.000 0.471 152 D N 3.872 124.291 120.400 0.033 0.000 2.104 152 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 152 D C -0.621 175.688 176.300 0.016 0.000 0.994 152 D CA 1.210 55.228 54.000 0.029 0.000 0.830 152 D CB -1.017 39.809 40.800 0.043 0.000 0.959 152 D HN 0.465 nan 8.370 nan 0.000 0.452 153 P HA 0.019 nan 4.420 nan 0.000 0.224 153 P C 1.370 178.673 177.300 0.005 0.000 1.157 153 P CA 1.219 64.322 63.100 0.004 0.000 0.799 153 P CB 0.300 32.000 31.700 -0.000 0.000 0.809 154 K N -1.531 118.874 120.400 0.008 0.000 2.344 154 K HA 0.154 4.474 4.320 -0.000 0.000 0.229 154 K C 1.989 178.593 176.600 0.007 0.000 1.112 154 K CA 1.135 57.426 56.287 0.006 0.000 0.850 154 K CB -1.021 31.482 32.500 0.006 0.000 1.311 154 K HN -0.296 nan 8.250 nan 0.000 0.448 155 T N 1.099 115.658 114.554 0.008 0.000 2.635 155 T HA -0.253 4.097 4.350 -0.000 0.000 0.265 155 T C 1.716 176.420 174.700 0.006 0.000 1.058 155 T CA 2.106 64.210 62.100 0.007 0.000 1.162 155 T CB -0.697 68.176 68.868 0.008 0.000 0.859 155 T HN 0.099 nan 8.240 nan 0.000 0.449 156 V N 0.986 120.904 119.914 0.007 0.000 2.237 156 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 156 V C 2.435 178.532 176.094 0.005 0.000 1.046 156 V CA 2.281 64.585 62.300 0.007 0.000 1.007 156 V CB -0.528 31.301 31.823 0.009 0.000 0.638 156 V HN 0.561 nan 8.190 nan 0.000 0.445 157 E N -0.512 119.692 120.200 0.006 0.000 2.070 157 E HA -0.346 4.004 4.350 -0.000 0.000 0.197 157 E C 2.157 178.760 176.600 0.004 0.000 1.004 157 E CA 1.839 58.242 56.400 0.005 0.000 0.805 157 E CB -0.211 29.492 29.700 0.005 0.000 0.744 157 E HN 0.783 nan 8.360 nan 0.000 0.451 158 E N 0.603 120.805 120.200 0.004 0.000 2.086 158 E HA -0.237 4.113 4.350 -0.000 0.000 0.200 158 E C 1.980 178.581 176.600 0.001 0.000 1.012 158 E CA 1.510 57.912 56.400 0.003 0.000 0.812 158 E CB -0.102 29.599 29.700 0.003 0.000 0.743 158 E HN 0.261 nan 8.360 nan 0.000 0.453 159 I N 0.706 121.277 120.570 0.001 0.000 2.252 159 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 159 I C 2.355 178.471 176.117 -0.002 0.000 1.102 159 I CA 1.083 62.382 61.300 -0.001 0.000 1.385 159 I CB -0.336 37.663 38.000 -0.001 0.000 1.064 159 I HN 0.184 nan 8.210 nan 0.000 0.414 160 D N 0.692 121.092 120.400 -0.000 0.000 2.218 160 D HA -0.196 4.444 4.640 -0.000 0.000 0.204 160 D C 2.104 178.403 176.300 -0.002 0.000 0.976 160 D CA 1.350 55.349 54.000 -0.001 0.000 0.853 160 D CB 0.155 40.957 40.800 0.004 0.000 0.939 160 D HN 0.468 nan 8.370 nan 0.000 0.481 161 Q N -0.116 119.685 119.800 0.001 0.000 2.163 161 Q HA -0.021 4.319 4.340 -0.000 0.000 0.198 161 Q C 2.062 178.063 176.000 0.001 0.000 0.954 161 Q CA 0.453 56.258 55.803 0.002 0.000 0.851 161 Q CB 0.124 28.865 28.738 0.005 0.000 0.928 161 Q HN 0.077 nan 8.270 nan 0.000 0.459 162 K N 0.623 121.023 120.400 -0.000 0.000 2.442 162 K HA -0.131 4.189 4.320 -0.000 0.000 0.199 162 K C 1.564 178.164 176.600 -0.001 0.000 1.044 162 K CA 0.668 56.954 56.287 -0.000 0.000 0.941 162 K CB 0.107 32.605 32.500 -0.004 0.000 0.759 162 K HN 0.177 nan 8.250 nan 0.000 0.472 163 L N -0.423 120.796 121.223 -0.006 0.000 2.253 163 L HA -0.043 4.297 4.340 -0.000 0.000 0.205 163 L C 2.034 178.892 176.870 -0.019 0.000 1.078 163 L CA 0.660 55.492 54.840 -0.014 0.000 0.805 163 L CB -0.187 41.854 42.059 -0.029 0.000 0.963 163 L HN -0.026 nan 8.230 nan 0.000 0.459 164 K N 0.618 121.009 120.400 -0.016 0.000 2.057 164 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 164 K C 1.901 178.507 176.600 0.009 0.000 1.049 164 K CA 1.683 57.964 56.287 -0.009 0.000 0.931 164 K CB -0.297 32.206 32.500 0.006 0.000 0.714 164 K HN 0.294 nan 8.250 nan 0.000 0.440 165 S N 1.067 116.776 115.700 0.015 0.000 2.894 165 S HA 0.034 4.504 4.470 -0.000 0.000 0.231 165 S C 0.441 175.065 174.600 0.040 0.000 0.971 165 S CA 0.023 58.238 58.200 0.024 0.000 1.005 165 S CB -0.720 62.492 63.200 0.020 0.000 0.799 165 S HN 0.098 nan 8.310 nan 0.000 0.527 166 L N 1.680 122.932 121.223 0.048 0.000 2.292 166 L HA 0.466 4.806 4.340 -0.000 0.000 0.284 166 L C -2.158 174.754 176.870 0.070 0.000 1.065 166 L CA -2.595 52.303 54.840 0.098 0.000 0.806 166 L CB 0.947 43.084 42.059 0.130 0.000 1.175 166 L HN 0.026 nan 8.230 nan 0.000 0.431 167 P HA -0.008 nan 4.420 nan 0.000 0.271 167 P C 0.280 177.544 177.300 -0.061 0.000 1.238 167 P CA -0.356 62.736 63.100 -0.013 0.000 0.794 167 P CB 0.434 32.112 31.700 -0.036 0.000 0.959 168 K N 0.939 121.307 120.400 -0.054 0.000 2.374 168 K HA -0.230 4.090 4.320 -0.000 0.000 0.202 168 K C 1.178 177.730 176.600 -0.080 0.000 1.044 168 K CA 1.869 58.129 56.287 -0.046 0.000 0.933 168 K CB -0.329 32.147 32.500 -0.039 0.000 0.745 168 K HN 0.520 nan 8.250 nan 0.000 0.474 169 E N -0.652 119.440 120.200 -0.181 0.000 2.079 169 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 169 E C 1.910 178.476 176.600 -0.058 0.000 0.961 169 E CA 0.823 57.099 56.400 -0.206 0.000 0.823 169 E CB -0.351 29.116 29.700 -0.389 0.000 0.789 169 E HN 0.365 nan 8.360 nan 0.000 0.459 170 H N 0.509 119.686 119.070 0.179 0.000 2.512 170 H HA 0.148 4.704 4.556 -0.000 0.000 0.279 170 H C 1.700 177.105 175.328 0.129 0.000 0.999 170 H CA 1.009 57.205 56.048 0.246 0.000 1.283 170 H CB -0.001 29.832 29.762 0.119 0.000 1.421 170 H HN -0.015 nan 8.280 nan 0.000 0.554 171 K N 2.040 122.500 120.400 0.100 0.000 1.988 171 K HA -0.195 4.125 4.320 -0.000 0.000 0.221 171 K C 2.318 178.882 176.600 -0.060 0.000 1.053 171 K CA 1.631 57.910 56.287 -0.013 0.000 0.959 171 K CB -0.293 32.223 32.500 0.027 0.000 0.728 171 K HN 0.088 nan 8.250 nan 0.000 0.447 172 R N -0.840 119.679 120.500 0.032 0.000 2.159 172 R HA -0.271 4.069 4.340 -0.000 0.000 0.249 172 R C 2.374 178.636 176.300 -0.063 0.000 1.136 172 R CA 2.489 58.603 56.100 0.024 0.000 0.951 172 R CB -0.921 29.295 30.300 -0.141 0.000 0.876 172 R HN 0.445 nan 8.270 nan 0.000 0.440 173 Y N 0.525 120.851 120.300 0.043 0.000 2.181 173 Y HA -0.316 4.234 4.550 -0.000 0.000 0.284 173 Y C 2.427 178.325 175.900 -0.003 0.000 1.179 173 Y CA 1.561 59.683 58.100 0.036 0.000 1.179 173 Y CB -0.189 38.309 38.460 0.063 0.000 0.973 173 Y HN 0.251 nan 8.280 nan 0.000 0.519 174 L N -0.405 120.851 121.223 0.055 0.000 2.005 174 L HA -0.238 4.102 4.340 -0.000 0.000 0.207 174 L C 2.207 179.044 176.870 -0.056 0.000 1.072 174 L CA 1.999 56.811 54.840 -0.046 0.000 0.744 174 L CB -0.986 40.975 42.059 -0.163 0.000 0.895 174 L HN 0.344 nan 8.230 nan 0.000 0.433 175 H N 0.377 119.464 119.070 0.028 0.000 2.353 175 H HA -0.189 4.367 4.556 -0.000 0.000 0.298 175 H C 2.402 177.731 175.328 0.003 0.000 1.103 175 H CA 1.895 57.947 56.048 0.006 0.000 1.293 175 H CB -0.411 29.343 29.762 -0.014 0.000 1.372 175 H HN 0.430 nan 8.280 nan 0.000 0.501 176 I N 0.687 121.324 120.570 0.111 0.000 2.399 176 I HA -0.279 3.891 4.170 -0.000 0.000 0.254 176 I C 2.686 178.840 176.117 0.061 0.000 1.146 176 I CA 0.748 62.084 61.300 0.062 0.000 1.412 176 I CB -0.341 37.683 38.000 0.041 0.000 1.076 176 I HN 0.193 nan 8.210 nan 0.000 0.432 177 A N 1.263 124.123 122.820 0.066 0.000 1.821 177 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 177 A C 2.399 180.007 177.584 0.039 0.000 1.216 177 A CA 1.552 53.619 52.037 0.049 0.000 0.615 177 A CB -0.779 18.245 19.000 0.040 0.000 0.862 177 A HN 0.230 nan 8.150 nan 0.000 0.450 178 R N -0.771 119.755 120.500 0.043 0.000 2.143 178 R HA -0.229 4.111 4.340 -0.000 0.000 0.239 178 R C 2.287 178.607 176.300 0.033 0.000 1.126 178 R CA 1.931 58.054 56.100 0.038 0.000 0.927 178 R CB -0.591 29.738 30.300 0.049 0.000 0.860 178 R HN 0.757 nan 8.270 nan 0.000 0.433 179 E N -0.493 119.730 120.200 0.039 0.000 2.267 179 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 179 E C 1.842 178.451 176.600 0.015 0.000 0.998 179 E CA 1.026 57.442 56.400 0.027 0.000 0.830 179 E CB -0.050 29.662 29.700 0.019 0.000 0.751 179 E HN 0.506 nan 8.360 nan 0.000 0.491 180 G N 0.638 109.447 108.800 0.014 0.000 2.417 180 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.212 180 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.212 180 G C 1.477 176.376 174.900 -0.002 0.000 1.187 180 G CA 0.171 45.270 45.100 -0.000 0.000 0.804 180 G HN 0.134 nan 8.290 nan 0.000 0.534 181 E N 1.196 121.399 120.200 0.006 0.000 2.160 181 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 181 E C 2.767 179.366 176.600 -0.001 0.000 0.991 181 E CA 1.140 57.541 56.400 0.001 0.000 0.810 181 E CB -0.378 29.325 29.700 0.005 0.000 0.742 181 E HN 0.284 nan 8.360 nan 0.000 0.466 182 A N 0.918 123.744 122.820 0.011 0.000 1.902 182 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 182 A C 2.443 180.065 177.584 0.063 0.000 1.181 182 A CA 2.103 54.156 52.037 0.027 0.000 0.623 182 A CB -0.681 18.349 19.000 0.049 0.000 0.818 182 A HN 0.318 nan 8.150 nan 0.000 0.443 183 A N -0.244 122.599 122.820 0.040 0.000 1.933 183 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 183 A C 2.251 179.832 177.584 -0.006 0.000 1.175 183 A CA 1.753 53.803 52.037 0.020 0.000 0.628 183 A CB -0.508 18.468 19.000 -0.041 0.000 0.814 183 A HN 0.589 nan 8.150 nan 0.000 0.444 184 R N -0.967 119.517 120.500 -0.026 0.000 2.070 184 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 184 R C 2.269 178.549 176.300 -0.033 0.000 1.138 184 R CA 1.639 57.710 56.100 -0.049 0.000 0.936 184 R CB -0.427 29.852 30.300 -0.035 0.000 0.839 184 R HN 0.449 nan 8.270 nan 0.000 0.429 185 Q N 0.080 119.863 119.800 -0.029 0.000 2.118 185 Q HA -0.249 4.091 4.340 -0.000 0.000 0.211 185 Q C 2.138 178.098 176.000 -0.066 0.000 0.998 185 Q CA 1.756 57.524 55.803 -0.059 0.000 0.872 185 Q CB -0.686 27.995 28.738 -0.095 0.000 0.925 185 Q HN 0.582 nan 8.270 nan 0.000 0.414 186 H N 0.087 119.131 119.070 -0.043 0.000 2.299 186 H HA 0.001 4.557 4.556 -0.000 0.000 0.302 186 H C 2.341 177.632 175.328 -0.062 0.000 1.078 186 H CA 1.019 57.041 56.048 -0.043 0.000 1.323 186 H CB -0.256 29.478 29.762 -0.048 0.000 1.381 186 H HN 0.177 nan 8.280 nan 0.000 0.498 187 L N 0.396 121.634 121.223 0.024 0.000 2.089 187 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 187 L C 2.368 179.202 176.870 -0.060 0.000 1.079 187 L CA 0.727 55.498 54.840 -0.115 0.000 0.758 187 L CB -0.281 41.606 42.059 -0.288 0.000 0.891 187 L HN 0.230 nan 8.230 nan 0.000 0.433 188 I N -0.399 120.160 120.570 -0.017 0.000 2.162 188 I HA -0.222 3.948 4.170 -0.000 0.000 0.238 188 I C 2.428 178.579 176.117 0.058 0.000 1.076 188 I CA 1.328 62.645 61.300 0.028 0.000 1.353 188 I CB -1.373 36.639 38.000 0.019 0.000 1.063 188 I HN 0.310 nan 8.210 nan 0.000 0.408 189 E N 1.328 121.557 120.200 0.049 0.000 2.095 189 E HA -0.305 4.045 4.350 -0.000 0.000 0.212 189 E C 2.180 178.846 176.600 0.110 0.000 1.044 189 E CA 1.918 58.364 56.400 0.076 0.000 0.857 189 E CB -0.283 29.447 29.700 0.049 0.000 0.764 189 E HN 0.528 nan 8.360 nan 0.000 0.462 190 A N 2.529 125.411 122.820 0.104 0.000 1.908 190 A HA -0.228 4.092 4.320 -0.000 0.000 0.211 190 A C 1.512 179.151 177.584 0.092 0.000 1.225 190 A CA 1.746 53.839 52.037 0.092 0.000 0.689 190 A CB -0.892 18.144 19.000 0.060 0.000 0.843 190 A HN 0.237 nan 8.150 nan 0.000 0.472 191 N N 0.817 119.574 118.700 0.095 0.000 2.585 191 N HA 0.023 4.763 4.740 -0.000 0.000 0.213 191 N C 0.510 176.051 175.510 0.051 0.000 1.385 191 N CA 0.241 53.347 53.050 0.095 0.000 0.871 191 N CB -0.296 38.289 38.487 0.163 0.000 1.154 191 N HN 0.478 nan 8.380 nan 0.000 0.474 192 L N -0.338 120.910 121.223 0.042 0.000 2.650 192 L HA 0.016 4.356 4.340 -0.000 0.000 0.235 192 L C 2.288 179.025 176.870 -0.222 0.000 1.149 192 L CA 0.322 55.128 54.840 -0.056 0.000 0.887 192 L CB -0.070 42.057 42.059 0.113 0.000 1.021 192 L HN 0.129 nan 8.230 nan 0.000 0.441 193 R N -0.426 120.021 120.500 -0.088 0.000 2.123 193 R HA 0.001 4.341 4.340 -0.000 0.000 0.209 193 R C 2.129 178.385 176.300 -0.073 0.000 1.078 193 R CA 0.130 56.179 56.100 -0.085 0.000 1.028 193 R CB 0.098 30.396 30.300 -0.003 0.000 0.939 193 R HN 0.172 nan 8.270 nan 0.000 0.463 194 L N 1.371 122.574 121.223 -0.034 0.000 2.187 194 L HA -0.122 4.218 4.340 -0.000 0.000 0.213 194 L C 1.604 178.443 176.870 -0.052 0.000 1.100 194 L CA 1.583 56.410 54.840 -0.023 0.000 0.765 194 L CB -0.401 41.661 42.059 0.006 0.000 0.904 194 L HN 0.116 nan 8.230 nan 0.000 0.437 195 V N -0.849 119.009 119.914 -0.093 0.000 2.256 195 V HA -0.182 3.938 4.120 -0.000 0.000 0.240 195 V C 2.569 178.571 176.094 -0.154 0.000 1.036 195 V CA 1.355 63.583 62.300 -0.120 0.000 1.008 195 V CB -0.494 31.229 31.823 -0.167 0.000 0.648 195 V HN 0.231 nan 8.190 nan 0.000 0.453 196 V N 1.506 121.275 119.914 -0.241 0.000 2.867 196 V HA -0.194 3.926 4.120 -0.000 0.000 0.260 196 V C 2.607 178.680 176.094 -0.036 0.000 1.099 196 V CA 1.939 64.111 62.300 -0.213 0.000 1.122 196 V CB -1.154 30.508 31.823 -0.269 0.000 0.708 196 V HN 0.729 nan 8.190 nan 0.000 0.490 197 S N -0.061 115.614 115.700 -0.041 0.000 2.395 197 S HA 0.007 4.477 4.470 -0.000 0.000 0.225 197 S C 1.919 176.506 174.600 -0.021 0.000 1.027 197 S CA 0.975 59.171 58.200 -0.006 0.000 0.965 197 S CB -0.359 62.831 63.200 -0.018 0.000 0.812 197 S HN 0.519 nan 8.310 nan 0.000 0.482 198 I N 2.214 122.756 120.570 -0.048 0.000 2.277 198 I HA -0.015 4.155 4.170 -0.000 0.000 0.243 198 I C 3.093 179.166 176.117 -0.073 0.000 1.094 198 I CA 0.891 62.134 61.300 -0.095 0.000 1.393 198 I CB -0.662 37.301 38.000 -0.062 0.000 1.078 198 I HN 0.406 nan 8.210 nan 0.000 0.417 199 A N 1.014 123.845 122.820 0.019 0.000 1.997 199 A HA -0.276 4.044 4.320 -0.000 0.000 0.221 199 A C 2.236 179.970 177.584 0.251 0.000 1.172 199 A CA 1.826 53.929 52.037 0.110 0.000 0.645 199 A CB -0.571 18.387 19.000 -0.070 0.000 0.813 199 A HN 0.364 nan 8.150 nan 0.000 0.454 200 K N -0.887 119.675 120.400 0.269 0.000 2.209 200 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 200 K C 1.508 178.128 176.600 0.033 0.000 1.048 200 K CA 1.547 57.968 56.287 0.223 0.000 0.940 200 K CB -0.077 32.502 32.500 0.131 0.000 0.729 200 K HN 0.241 nan 8.250 nan 0.000 0.451 201 K N -0.635 119.713 120.400 -0.086 0.000 2.404 201 K HA 0.057 4.377 4.320 -0.000 0.000 0.194 201 K C 0.474 176.964 176.600 -0.184 0.000 1.023 201 K CA 0.525 56.696 56.287 -0.193 0.000 1.094 201 K CB 0.361 32.663 32.500 -0.329 0.000 0.841 201 K HN 0.228 nan 8.250 nan 0.000 0.523 202 Y N -0.692 119.630 120.300 0.036 0.000 2.481 202 Y HA 0.055 4.605 4.550 -0.000 0.000 0.247 202 Y C 1.423 177.347 175.900 0.041 0.000 1.151 202 Y CA -0.522 57.591 58.100 0.021 0.000 1.238 202 Y CB 0.495 38.959 38.460 0.006 0.000 1.179 202 Y HN -0.035 nan 8.280 nan 0.000 0.524 203 T N 0.307 114.975 114.554 0.190 0.000 2.152 203 T HA -0.337 4.013 4.350 -0.000 0.000 0.194 203 T C 2.033 176.792 174.700 0.100 0.000 1.715 203 T CA 1.847 64.033 62.100 0.143 0.000 1.135 203 T CB -1.042 67.852 68.868 0.042 0.000 0.856 203 T HN 0.596 nan 8.240 nan 0.000 0.393 204 G N 1.386 110.220 108.800 0.056 0.000 2.959 204 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.203 204 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.203 204 G C 1.400 176.323 174.900 0.037 0.000 1.176 204 G CA -0.049 45.073 45.100 0.037 0.000 0.860 204 G HN 0.268 nan 8.290 nan 0.000 0.507 205 R N 0.246 120.777 120.500 0.053 0.000 2.148 205 R HA 0.022 4.362 4.340 -0.000 0.000 0.227 205 R C 1.703 178.009 176.300 0.010 0.000 1.103 205 R CA 0.842 56.959 56.100 0.028 0.000 0.983 205 R CB -0.265 30.047 30.300 0.019 0.000 0.874 205 R HN 0.496 nan 8.270 nan 0.000 0.451 206 G N -0.652 108.159 108.800 0.018 0.000 2.321 206 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.219 206 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.219 206 G C -0.242 174.665 174.900 0.012 0.000 1.057 206 G CA -0.565 44.540 45.100 0.009 0.000 0.849 206 G HN 0.118 nan 8.290 nan 0.000 0.520 207 L N -0.666 120.575 121.223 0.029 0.000 2.363 207 L HA 0.755 5.095 4.340 -0.000 0.000 0.239 207 L C 0.226 177.132 176.870 0.060 0.000 1.172 207 L CA -1.025 53.835 54.840 0.034 0.000 1.126 207 L CB 1.461 43.535 42.059 0.025 0.000 1.616 207 L HN 0.129 nan 8.230 nan 0.000 0.457 208 S N -0.534 115.207 115.700 0.067 0.000 2.651 208 S HA 0.296 4.766 4.470 -0.000 0.000 0.291 208 S C 0.189 174.885 174.600 0.160 0.000 1.141 208 S CA -0.509 57.751 58.200 0.100 0.000 1.027 208 S CB 1.662 64.904 63.200 0.070 0.000 1.043 208 S HN 0.447 nan 8.310 nan 0.000 0.530 209 F N 1.384 121.349 119.950 0.026 0.000 2.234 209 F HA 0.105 4.632 4.527 -0.000 0.000 0.296 209 F C 1.434 177.255 175.800 0.035 0.000 1.089 209 F CA 1.046 59.064 58.000 0.030 0.000 1.343 209 F CB -0.643 38.374 39.000 0.028 0.000 1.040 209 F HN 0.514 nan 8.300 nan 0.000 0.498 210 L N -0.184 121.049 121.223 0.018 0.000 1.961 210 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 210 L C 2.303 179.130 176.870 -0.071 0.000 1.072 210 L CA 1.597 56.398 54.840 -0.065 0.000 0.749 210 L CB -1.182 40.893 42.059 0.026 0.000 0.889 210 L HN -0.027 nan 8.230 nan 0.000 0.432 211 D N 0.504 120.895 120.400 -0.015 0.000 2.133 211 D HA -0.212 4.428 4.640 -0.000 0.000 0.192 211 D C 2.383 178.662 176.300 -0.035 0.000 1.001 211 D CA 1.461 55.453 54.000 -0.014 0.000 0.844 211 D CB -0.342 40.461 40.800 0.005 0.000 0.944 211 D HN 0.278 nan 8.370 nan 0.000 0.447 212 L N 0.392 121.592 121.223 -0.039 0.000 2.046 212 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 212 L C 2.612 179.422 176.870 -0.101 0.000 1.077 212 L CA 0.759 55.574 54.840 -0.041 0.000 0.747 212 L CB -0.282 41.789 42.059 0.019 0.000 0.896 212 L HN 0.024 nan 8.230 nan 0.000 0.432 213 I N -1.040 119.400 120.570 -0.217 0.000 2.394 213 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 213 I C 2.660 178.699 176.117 -0.129 0.000 1.136 213 I CA 0.849 61.999 61.300 -0.251 0.000 1.425 213 I CB -0.223 37.542 38.000 -0.391 0.000 1.079 213 I HN 0.375 nan 8.210 nan 0.000 0.425 214 Q N 0.457 120.208 119.800 -0.081 0.000 2.020 214 Q HA -0.144 4.196 4.340 -0.000 0.000 0.198 214 Q C 2.141 178.128 176.000 -0.023 0.000 0.974 214 Q CA 1.204 56.988 55.803 -0.030 0.000 0.829 214 Q CB -0.264 28.466 28.738 -0.013 0.000 0.894 214 Q HN 0.447 nan 8.270 nan 0.000 0.433 215 E N 0.045 120.229 120.200 -0.027 0.000 2.070 215 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 215 E C 1.935 178.527 176.600 -0.014 0.000 1.004 215 E CA 1.357 57.746 56.400 -0.018 0.000 0.805 215 E CB -0.288 29.396 29.700 -0.026 0.000 0.744 215 E HN 0.461 nan 8.360 nan 0.000 0.451 216 G N 1.771 110.555 108.800 -0.026 0.000 2.440 216 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 216 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 216 G C 1.483 176.377 174.900 -0.010 0.000 1.154 216 G CA 0.710 45.800 45.100 -0.018 0.000 0.767 216 G HN 0.184 nan 8.290 nan 0.000 0.552 217 N N 0.402 119.088 118.700 -0.023 0.000 2.036 217 N HA -0.166 4.574 4.740 -0.000 0.000 0.195 217 N C 2.222 177.745 175.510 0.022 0.000 1.037 217 N CA 1.493 54.542 53.050 -0.002 0.000 0.855 217 N CB -0.552 37.940 38.487 0.008 0.000 1.033 217 N HN 0.512 nan 8.380 nan 0.000 0.423 218 Q N 0.293 120.105 119.800 0.020 0.000 2.133 218 Q HA -0.144 4.196 4.340 -0.000 0.000 0.208 218 Q C 1.917 177.945 176.000 0.048 0.000 0.991 218 Q CA 1.965 57.786 55.803 0.030 0.000 0.867 218 Q CB -0.400 28.352 28.738 0.023 0.000 0.911 218 Q HN 0.433 nan 8.270 nan 0.000 0.417 219 G N 0.621 109.454 108.800 0.055 0.000 2.471 219 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 219 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 219 G C 1.315 176.275 174.900 0.101 0.000 1.125 219 G CA 0.385 45.548 45.100 0.105 0.000 0.775 219 G HN 0.369 nan 8.290 nan 0.000 0.548 220 L N 0.097 121.359 121.223 0.066 0.000 2.109 220 L HA 0.115 4.455 4.340 -0.000 0.000 0.207 220 L C 2.743 179.659 176.870 0.077 0.000 1.086 220 L CA 0.628 55.512 54.840 0.073 0.000 0.760 220 L CB -0.115 41.994 42.059 0.084 0.000 0.910 220 L HN 0.219 nan 8.230 nan 0.000 0.437 221 I N -0.733 119.866 120.570 0.049 0.000 2.179 221 I HA -0.335 3.835 4.170 -0.000 0.000 0.242 221 I C 2.692 178.804 176.117 -0.009 0.000 1.088 221 I CA 1.251 62.569 61.300 0.031 0.000 1.357 221 I CB -0.611 37.404 38.000 0.024 0.000 1.051 221 I HN 0.263 nan 8.210 nan 0.000 0.409 222 R N 1.420 121.905 120.500 -0.025 0.000 2.117 222 R HA -0.237 4.103 4.340 -0.000 0.000 0.243 222 R C 2.320 178.383 176.300 -0.395 0.000 1.143 222 R CA 1.867 57.910 56.100 -0.096 0.000 0.968 222 R CB -0.252 30.076 30.300 0.046 0.000 0.863 222 R HN 0.428 nan 8.270 nan 0.000 0.444 223 A N 0.176 122.727 122.820 -0.449 0.000 1.855 223 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 223 A C 2.260 179.764 177.584 -0.134 0.000 1.191 223 A CA 1.495 53.053 52.037 -0.798 0.000 0.613 223 A CB -0.575 18.116 19.000 -0.514 0.000 0.829 223 A HN 0.215 nan 8.150 nan 0.000 0.442 224 V N 0.437 120.429 119.914 0.130 0.000 2.453 224 V HA -0.322 3.798 4.120 -0.000 0.000 0.252 224 V C 2.450 178.603 176.094 0.099 0.000 1.068 224 V CA 2.399 64.806 62.300 0.177 0.000 1.070 224 V CB -0.939 30.908 31.823 0.040 0.000 0.664 224 V HN 0.778 nan 8.190 nan 0.000 0.461 225 E N 0.491 120.689 120.200 -0.004 0.000 2.058 225 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 225 E C 1.980 178.597 176.600 0.029 0.000 0.997 225 E CA 1.359 57.755 56.400 -0.007 0.000 0.801 225 E CB 0.052 29.721 29.700 -0.052 0.000 0.746 225 E HN 0.490 nan 8.360 nan 0.000 0.450 226 K N -0.002 120.384 120.400 -0.024 0.000 2.379 226 K HA 0.013 4.333 4.320 -0.000 0.000 0.194 226 K C 0.349 177.112 176.600 0.271 0.000 1.031 226 K CA -0.193 56.152 56.287 0.097 0.000 1.037 226 K CB -0.268 32.262 32.500 0.050 0.000 0.824 226 K HN 0.091 nan 8.250 nan 0.000 0.516 227 F N 3.343 123.412 119.950 0.198 0.000 2.629 227 F HA -0.104 4.423 4.527 -0.000 0.000 0.377 227 F C 0.199 176.068 175.800 0.115 0.000 1.101 227 F CA 0.334 58.469 58.000 0.225 0.000 1.301 227 F CB 0.409 39.623 39.000 0.357 0.000 1.062 227 F HN -0.029 nan 8.300 nan 0.000 0.583 228 E N 6.243 125.998 120.200 -0.742 0.000 2.182 228 E HA 0.048 4.398 4.350 -0.000 0.000 0.258 228 E C -0.523 175.538 176.600 -0.897 0.000 0.879 228 E CA -0.474 55.611 56.400 -0.524 0.000 0.754 228 E CB 0.804 30.299 29.700 -0.342 0.000 1.162 228 E HN 0.732 nan 8.360 nan 0.000 0.419 229 Y N 2.697 122.621 120.300 -0.628 0.000 2.517 229 Y HA 0.188 4.738 4.550 -0.000 0.000 0.281 229 Y C 1.222 176.927 175.900 -0.326 0.000 1.125 229 Y CA 0.178 58.029 58.100 -0.414 0.000 1.283 229 Y CB -0.118 38.341 38.460 -0.001 0.000 1.042 229 Y HN 0.199 nan 8.280 nan 0.000 0.547 230 K N 1.152 121.042 120.400 -0.849 0.000 2.442 230 K HA -0.066 4.254 4.320 -0.000 0.000 0.199 230 K C 0.055 176.346 176.600 -0.515 0.000 1.044 230 K CA 0.918 56.747 56.287 -0.764 0.000 0.941 230 K CB -0.180 32.005 32.500 -0.525 0.000 0.759 230 K HN 0.335 nan 8.250 nan 0.000 0.472 231 R N 0.640 120.787 120.500 -0.588 0.000 2.387 231 R HA 0.206 4.546 4.340 -0.000 0.000 0.314 231 R C 0.532 176.352 176.300 -0.800 0.000 0.958 231 R CA -0.801 54.889 56.100 -0.684 0.000 0.846 231 R CB 1.466 31.239 30.300 -0.879 0.000 1.147 231 R HN -0.121 nan 8.270 nan 0.000 0.447 232 R N 3.289 123.481 120.500 -0.513 0.000 2.326 232 R HA -0.211 4.129 4.340 -0.000 0.000 0.216 232 R C -0.061 176.073 176.300 -0.277 0.000 1.064 232 R CA 1.844 57.769 56.100 -0.293 0.000 0.827 232 R CB -1.076 29.161 30.300 -0.105 0.000 0.809 232 R HN 0.609 nan 8.270 nan 0.000 0.430 233 F N 1.731 121.708 119.950 0.044 0.000 2.126 233 F HA -0.179 4.348 4.527 -0.000 0.000 0.448 233 F C 0.234 176.164 175.800 0.217 0.000 0.870 233 F CA -0.024 58.042 58.000 0.109 0.000 1.025 233 F CB -1.082 37.978 39.000 0.100 0.000 0.805 233 F HN 0.231 nan 8.300 nan 0.000 0.505 234 K N 3.469 124.109 120.400 0.400 0.000 2.319 234 K HA 0.128 4.448 4.320 -0.000 0.000 0.265 234 K C 0.573 177.501 176.600 0.547 0.000 1.000 234 K CA -0.456 56.090 56.287 0.432 0.000 0.943 234 K CB 0.343 33.010 32.500 0.279 0.000 0.950 234 K HN 0.542 nan 8.250 nan 0.000 0.485 235 F N 1.843 121.956 119.950 0.273 0.000 2.257 235 F HA -0.313 4.214 4.527 -0.000 0.000 0.302 235 F C 2.284 178.195 175.800 0.187 0.000 1.056 235 F CA 1.844 59.853 58.000 0.017 0.000 1.353 235 F CB -0.434 38.296 39.000 -0.450 0.000 1.064 235 F HN 0.900 nan 8.300 nan 0.000 0.520 236 S N -0.437 115.395 115.700 0.220 0.000 2.534 236 S HA -0.260 4.210 4.470 -0.000 0.000 0.217 236 S C 2.113 176.767 174.600 0.090 0.000 1.097 236 S CA 2.638 60.914 58.200 0.127 0.000 1.288 236 S CB -0.939 62.347 63.200 0.144 0.000 1.109 236 S HN 0.447 nan 8.310 nan 0.000 0.398 237 T N 0.293 114.935 114.554 0.147 0.000 2.869 237 T HA -0.121 4.229 4.350 -0.000 0.000 0.270 237 T C 1.459 176.260 174.700 0.168 0.000 1.082 237 T CA 1.701 63.881 62.100 0.133 0.000 1.123 237 T CB -0.544 68.404 68.868 0.134 0.000 0.856 237 T HN 0.582 nan 8.240 nan 0.000 0.499 238 Y N 1.904 122.272 120.300 0.114 0.000 2.153 238 Y HA 0.143 4.693 4.550 -0.000 0.000 0.289 238 Y C 2.534 178.549 175.900 0.191 0.000 1.127 238 Y CA 0.756 58.965 58.100 0.181 0.000 1.131 238 Y CB -0.761 37.938 38.460 0.398 0.000 0.995 238 Y HN 0.162 nan 8.280 nan 0.000 0.505 239 A N -0.618 122.101 122.820 -0.168 0.000 2.019 239 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 239 A C 2.149 179.712 177.584 -0.034 0.000 1.164 239 A CA 2.078 53.915 52.037 -0.334 0.000 0.644 239 A CB -1.318 17.178 19.000 -0.839 0.000 0.805 239 A HN 0.545 nan 8.150 nan 0.000 0.449 240 T N -1.375 113.174 114.554 -0.007 0.000 2.635 240 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 240 T C 1.422 176.147 174.700 0.042 0.000 1.040 240 T CA 1.665 63.779 62.100 0.024 0.000 1.156 240 T CB -0.416 68.474 68.868 0.036 0.000 0.863 240 T HN 0.751 nan 8.240 nan 0.000 0.430 241 W N 0.650 121.876 121.300 -0.123 0.000 2.298 241 W HA -0.230 4.430 4.660 -0.000 0.000 0.328 241 W C 1.812 178.189 176.519 -0.237 0.000 1.259 241 W CA 1.379 58.587 57.345 -0.227 0.000 1.251 241 W CB -0.724 28.493 29.460 -0.405 0.000 1.161 241 W HN 0.292 nan 8.180 nan 0.000 0.466 242 W N 0.214 121.534 121.300 0.032 0.000 2.315 242 W HA -0.252 4.408 4.660 -0.000 0.000 0.323 242 W C 2.464 178.868 176.519 -0.192 0.000 1.233 242 W CA 2.049 59.353 57.345 -0.067 0.000 1.267 242 W CB -1.469 28.008 29.460 0.029 0.000 1.160 242 W HN -0.122 nan 8.180 nan 0.000 0.474 243 I N -0.132 120.506 120.570 0.113 0.000 2.091 243 I HA -0.390 3.780 4.170 -0.000 0.000 0.239 243 I C 2.724 178.810 176.117 -0.052 0.000 1.061 243 I CA 1.767 63.085 61.300 0.030 0.000 1.317 243 I CB -0.786 37.231 38.000 0.028 0.000 1.031 243 I HN 0.015 nan 8.210 nan 0.000 0.401 244 R N 0.203 120.650 120.500 -0.090 0.000 2.133 244 R HA -0.285 4.055 4.340 -0.000 0.000 0.247 244 R C 2.335 178.464 176.300 -0.285 0.000 1.151 244 R CA 1.923 57.970 56.100 -0.090 0.000 0.971 244 R CB -0.116 30.084 30.300 -0.166 0.000 0.866 244 R HN 0.324 nan 8.270 nan 0.000 0.447 245 Q N -0.540 118.975 119.800 -0.474 0.000 2.049 245 Q HA 0.046 4.386 4.340 -0.000 0.000 0.198 245 Q C 1.772 177.605 176.000 -0.279 0.000 0.971 245 Q CA 1.849 57.336 55.803 -0.527 0.000 0.833 245 Q CB -0.195 28.032 28.738 -0.852 0.000 0.896 245 Q HN 0.392 nan 8.270 nan 0.000 0.434 246 A N -0.335 122.391 122.820 -0.157 0.000 2.225 246 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 246 A C 1.743 179.267 177.584 -0.101 0.000 1.164 246 A CA 0.842 52.834 52.037 -0.075 0.000 0.710 246 A CB -0.613 18.390 19.000 0.004 0.000 0.780 246 A HN 0.402 nan 8.150 nan 0.000 0.473 247 I N -1.067 119.409 120.570 -0.157 0.000 2.512 247 I HA -0.100 4.070 4.170 -0.000 0.000 0.247 247 I C 1.991 177.936 176.117 -0.287 0.000 1.094 247 I CA 0.464 61.647 61.300 -0.196 0.000 1.427 247 I CB -0.475 37.403 38.000 -0.203 0.000 1.149 247 I HN 0.240 nan 8.210 nan 0.000 0.438 248 N N 1.389 119.860 118.700 -0.382 0.000 2.069 248 N HA -0.232 4.508 4.740 -0.000 0.000 0.191 248 N C 1.952 177.337 175.510 -0.209 0.000 1.031 248 N CA 1.416 54.260 53.050 -0.343 0.000 0.852 248 N CB -0.400 37.881 38.487 -0.343 0.000 1.018 248 N HN 0.307 nan 8.380 nan 0.000 0.423 249 R N 1.076 121.471 120.500 -0.174 0.000 2.120 249 R HA -0.010 4.330 4.340 -0.000 0.000 0.234 249 R C 2.122 178.367 176.300 -0.091 0.000 1.123 249 R CA 1.259 57.291 56.100 -0.113 0.000 0.975 249 R CB -0.142 30.104 30.300 -0.091 0.000 0.866 249 R HN 0.161 nan 8.270 nan 0.000 0.446 250 A N 1.320 124.080 122.820 -0.100 0.000 1.858 250 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 250 A C 2.129 179.668 177.584 -0.074 0.000 1.190 250 A CA 1.599 53.592 52.037 -0.074 0.000 0.617 250 A CB -0.592 18.365 19.000 -0.072 0.000 0.827 250 A HN 0.360 nan 8.150 nan 0.000 0.443 251 I N -0.169 120.339 120.570 -0.103 0.000 2.069 251 I HA -0.373 3.797 4.170 -0.000 0.000 0.237 251 I C 3.036 179.110 176.117 -0.070 0.000 1.053 251 I CA 1.439 62.686 61.300 -0.089 0.000 1.311 251 I CB -0.684 37.242 38.000 -0.122 0.000 1.030 251 I HN 0.383 nan 8.210 nan 0.000 0.398 252 A N 0.693 123.465 122.820 -0.079 0.000 1.940 252 A HA -0.301 4.019 4.320 -0.000 0.000 0.221 252 A C 1.853 179.407 177.584 -0.049 0.000 1.190 252 A CA 2.614 54.612 52.037 -0.064 0.000 0.647 252 A CB -0.771 18.189 19.000 -0.067 0.000 0.821 252 A HN 0.490 nan 8.150 nan 0.000 0.457 253 D N -1.251 119.122 120.400 -0.045 0.000 2.194 253 D HA -0.033 4.607 4.640 -0.000 0.000 0.204 253 D C 2.003 178.288 176.300 -0.026 0.000 0.964 253 D CA 1.383 55.364 54.000 -0.031 0.000 0.846 253 D CB -0.204 40.581 40.800 -0.027 0.000 0.962 253 D HN 0.702 nan 8.370 nan 0.000 0.490 254 Q N -0.520 119.264 119.800 -0.028 0.000 2.280 254 Q HA 0.349 4.689 4.340 -0.000 0.000 0.244 254 Q C 1.644 177.633 176.000 -0.019 0.000 0.847 254 Q CA 0.189 55.980 55.803 -0.020 0.000 0.945 254 Q CB 0.677 29.404 28.738 -0.017 0.000 1.115 254 Q HN 0.099 nan 8.270 nan 0.000 0.513 255 A N 1.094 123.899 122.820 -0.026 0.000 2.272 255 A HA -0.088 4.232 4.320 -0.000 0.000 0.213 255 A C 0.732 178.304 177.584 -0.018 0.000 1.183 255 A CA 0.943 52.967 52.037 -0.022 0.000 0.719 255 A CB -0.094 18.887 19.000 -0.031 0.000 0.771 255 A HN 0.120 nan 8.150 nan 0.000 0.484 256 R N -3.654 116.836 120.500 -0.018 0.000 2.922 256 R HA 0.518 4.858 4.340 -0.000 0.000 0.256 256 R C 0.389 176.682 176.300 -0.011 0.000 1.138 256 R CA -0.150 55.941 56.100 -0.015 0.000 0.995 256 R CB 0.818 31.106 30.300 -0.020 0.000 1.226 256 R HN 0.089 nan 8.270 nan 0.000 0.481 257 T N 0.076 114.624 114.554 -0.009 0.000 3.034 257 T HA 0.267 4.617 4.350 -0.000 0.000 0.248 257 T C 0.495 175.192 174.700 -0.005 0.000 1.040 257 T CA 0.514 62.611 62.100 -0.005 0.000 1.107 257 T CB 0.347 69.214 68.868 -0.002 0.000 0.932 257 T HN 0.179 nan 8.240 nan 0.000 0.474 258 I N 3.361 123.927 120.570 -0.007 0.000 2.361 258 I HA 0.408 4.577 4.170 -0.000 0.000 0.282 258 I C 0.326 176.435 176.117 -0.013 0.000 1.075 258 I CA -1.091 60.204 61.300 -0.007 0.000 1.205 258 I CB 0.188 38.184 38.000 -0.006 0.000 1.406 258 I HN 0.030 nan 8.210 nan 0.000 0.481 259 R N 5.052 125.545 120.500 -0.012 0.000 2.644 259 R HA 0.206 4.546 4.340 -0.000 0.000 0.265 259 R C -0.706 175.581 176.300 -0.022 0.000 0.985 259 R CA 0.941 57.032 56.100 -0.016 0.000 1.097 259 R CB 0.361 30.655 30.300 -0.010 0.000 0.931 259 R HN 0.687 nan 8.270 nan 0.000 0.419 260 I N 3.875 124.426 120.570 -0.031 0.000 2.785 260 I HA 0.345 4.515 4.170 -0.000 0.000 0.293 260 I C -2.488 173.594 176.117 -0.059 0.000 1.446 260 I CA -2.562 58.709 61.300 -0.047 0.000 1.028 260 I CB 2.432 40.395 38.000 -0.061 0.000 1.349 260 I HN 0.601 nan 8.210 nan 0.000 0.438 261 P HA 0.064 nan 4.420 nan 0.000 0.264 261 P C 0.843 178.081 177.300 -0.103 0.000 1.183 261 P CA -0.273 62.798 63.100 -0.049 0.000 0.763 261 P CB 0.751 32.461 31.700 0.016 0.000 0.807 262 V N 2.879 122.776 119.914 -0.028 0.000 2.453 262 V HA -0.298 3.822 4.120 -0.000 0.000 0.252 262 V C 2.229 178.306 176.094 -0.029 0.000 1.068 262 V CA 2.261 64.543 62.300 -0.031 0.000 1.070 262 V CB -1.615 30.204 31.823 -0.005 0.000 0.664 262 V HN 0.787 nan 8.190 nan 0.000 0.461 263 H N -1.448 117.620 119.070 -0.003 0.000 2.491 263 H HA -0.080 4.476 4.556 -0.000 0.000 0.290 263 H C 2.102 177.443 175.328 0.022 0.000 1.050 263 H CA 1.487 57.540 56.048 0.008 0.000 1.309 263 H CB -0.162 29.606 29.762 0.009 0.000 1.392 263 H HN 0.309 nan 8.280 nan 0.000 0.554 264 M N 1.017 120.204 119.600 -0.689 0.000 2.134 264 M HA -0.072 4.408 4.480 -0.000 0.000 0.262 264 M C 2.636 178.834 176.300 -0.169 0.000 1.076 264 M CA 0.606 55.624 55.300 -0.468 0.000 1.143 264 M CB -0.525 31.820 32.600 -0.425 0.000 1.346 264 M HN 0.167 nan 8.290 nan 0.000 0.421 265 V N 0.628 120.461 119.914 -0.134 0.000 2.282 265 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 265 V C 2.161 178.226 176.094 -0.048 0.000 1.057 265 V CA 1.868 64.123 62.300 -0.075 0.000 1.032 265 V CB -0.918 30.863 31.823 -0.069 0.000 0.645 265 V HN 0.499 nan 8.190 nan 0.000 0.447 266 E N -0.323 119.854 120.200 -0.038 0.000 2.204 266 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 266 E C 2.265 178.875 176.600 0.016 0.000 0.989 266 E CA 1.568 57.962 56.400 -0.010 0.000 0.824 266 E CB -0.215 29.490 29.700 0.008 0.000 0.756 266 E HN 0.646 nan 8.360 nan 0.000 0.477 267 T N 1.613 116.190 114.554 0.037 0.000 2.614 267 T HA -0.138 4.211 4.350 -0.000 0.000 0.263 267 T C 1.990 176.720 174.700 0.051 0.000 1.055 267 T CA 1.030 63.196 62.100 0.109 0.000 1.162 267 T CB -0.260 68.715 68.868 0.177 0.000 0.863 267 T HN 0.133 nan 8.240 nan 0.000 0.414 268 I N 1.771 122.357 120.570 0.027 0.000 2.315 268 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 268 I C 2.470 178.572 176.117 -0.025 0.000 1.125 268 I CA 0.956 62.255 61.300 -0.001 0.000 1.392 268 I CB -0.495 37.499 38.000 -0.011 0.000 1.065 268 I HN 0.236 nan 8.210 nan 0.000 0.424 269 N N 1.139 119.824 118.700 -0.025 0.000 2.520 269 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 269 N C 1.586 177.071 175.510 -0.042 0.000 1.068 269 N CA 1.012 54.043 53.050 -0.031 0.000 0.911 269 N CB 0.170 38.640 38.487 -0.029 0.000 0.961 269 N HN 0.459 nan 8.380 nan 0.000 0.446 270 K N -0.177 120.190 120.400 -0.054 0.000 2.308 270 K HA 0.179 4.499 4.320 -0.000 0.000 0.197 270 K C 1.785 178.297 176.600 -0.147 0.000 1.049 270 K CA 0.048 56.280 56.287 -0.092 0.000 0.991 270 K CB 0.339 32.781 32.500 -0.096 0.000 0.836 270 K HN 0.123 nan 8.250 nan 0.000 0.500 271 L N 1.342 122.474 121.223 -0.153 0.000 2.376 271 L HA -0.126 4.214 4.340 -0.000 0.000 0.219 271 L C 2.359 179.169 176.870 -0.099 0.000 1.133 271 L CA 0.821 55.558 54.840 -0.172 0.000 0.816 271 L CB -0.536 41.442 42.059 -0.134 0.000 0.933 271 L HN 0.200 nan 8.230 nan 0.000 0.449 272 S N 0.170 115.827 115.700 -0.071 0.000 2.311 272 S HA -0.114 4.356 4.470 -0.000 0.000 0.209 272 S C 1.969 176.540 174.600 -0.048 0.000 1.029 272 S CA 0.212 58.384 58.200 -0.046 0.000 0.968 272 S CB -0.506 62.674 63.200 -0.034 0.000 0.946 272 S HN 0.248 nan 8.310 nan 0.000 0.450 273 R N 1.491 121.962 120.500 -0.048 0.000 2.140 273 R HA -0.145 4.195 4.340 -0.000 0.000 0.250 273 R C 2.798 179.067 176.300 -0.051 0.000 1.150 273 R CA 2.089 58.163 56.100 -0.043 0.000 0.966 273 R CB -1.395 28.879 30.300 -0.042 0.000 0.869 273 R HN 0.838 nan 8.270 nan 0.000 0.445 274 T N -1.623 112.887 114.554 -0.074 0.000 2.812 274 T HA 0.037 4.387 4.350 -0.000 0.000 0.264 274 T C 2.145 176.808 174.700 -0.061 0.000 1.042 274 T CA 0.867 62.918 62.100 -0.082 0.000 1.140 274 T CB -0.244 68.545 68.868 -0.132 0.000 0.870 274 T HN 0.273 nan 8.240 nan 0.000 0.445 275 A N 2.246 125.032 122.820 -0.056 0.000 1.978 275 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 275 A C 2.600 180.170 177.584 -0.024 0.000 1.170 275 A CA 1.211 53.230 52.037 -0.031 0.000 0.636 275 A CB -0.555 18.433 19.000 -0.021 0.000 0.810 275 A HN 0.399 nan 8.150 nan 0.000 0.448 276 R N -0.262 120.222 120.500 -0.028 0.000 2.070 276 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 276 R C 2.193 178.479 176.300 -0.022 0.000 1.138 276 R CA 1.741 57.827 56.100 -0.022 0.000 0.936 276 R CB -0.927 29.360 30.300 -0.022 0.000 0.839 276 R HN 0.773 nan 8.270 nan 0.000 0.429 277 Q N 0.598 120.382 119.800 -0.026 0.000 2.443 277 Q HA -0.071 4.269 4.340 -0.000 0.000 0.213 277 Q C 2.023 178.009 176.000 -0.022 0.000 0.982 277 Q CA 0.842 56.630 55.803 -0.024 0.000 0.894 277 Q CB -0.054 28.666 28.738 -0.029 0.000 0.947 277 Q HN 0.371 nan 8.270 nan 0.000 0.480 278 L N -0.478 120.732 121.223 -0.023 0.000 2.316 278 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 278 L C 2.424 179.285 176.870 -0.015 0.000 1.070 278 L CA 0.542 55.371 54.840 -0.019 0.000 0.820 278 L CB -0.276 41.772 42.059 -0.019 0.000 0.992 278 L HN 0.172 nan 8.230 nan 0.000 0.466 279 Q N 1.162 120.954 119.800 -0.014 0.000 2.234 279 Q HA -0.279 4.061 4.340 -0.000 0.000 0.206 279 Q C 2.011 178.003 176.000 -0.013 0.000 0.980 279 Q CA 1.810 57.606 55.803 -0.012 0.000 0.869 279 Q CB -0.262 28.469 28.738 -0.011 0.000 0.912 279 Q HN 0.445 nan 8.270 nan 0.000 0.436 280 Q N -0.713 119.079 119.800 -0.013 0.000 2.065 280 Q HA -0.327 4.013 4.340 -0.000 0.000 0.213 280 Q C 1.397 177.390 176.000 -0.011 0.000 1.012 280 Q CA 2.263 58.058 55.803 -0.013 0.000 0.876 280 Q CB -0.094 28.636 28.738 -0.013 0.000 0.954 280 Q HN 0.472 nan 8.270 nan 0.000 0.413 281 E N -1.176 119.017 120.200 -0.012 0.000 2.476 281 E HA 0.063 4.413 4.350 -0.000 0.000 0.193 281 E C 1.802 178.395 176.600 -0.011 0.000 0.966 281 E CA 0.179 56.573 56.400 -0.011 0.000 1.114 281 E CB -0.404 29.290 29.700 -0.010 0.000 1.151 281 E HN 0.278 nan 8.360 nan 0.000 0.487 282 L N 0.896 122.112 121.223 -0.012 0.000 2.232 282 L HA -0.297 4.043 4.340 -0.000 0.000 0.219 282 L C 1.810 178.672 176.870 -0.014 0.000 1.086 282 L CA 2.497 57.330 54.840 -0.013 0.000 0.789 282 L CB -1.672 40.378 42.059 -0.015 0.000 0.890 282 L HN 0.648 nan 8.230 nan 0.000 0.441 283 G N -0.646 108.146 108.800 -0.013 0.000 2.228 283 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.270 283 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.270 283 G C 0.583 175.473 174.900 -0.016 0.000 0.976 283 G CA 0.757 45.849 45.100 -0.013 0.000 0.636 283 G HN 0.481 nan 8.290 nan 0.000 0.542 284 R N 0.340 120.830 120.500 -0.018 0.000 2.387 284 R HA 0.517 4.857 4.340 -0.000 0.000 0.314 284 R C -0.681 175.604 176.300 -0.025 0.000 0.958 284 R CA -0.861 55.225 56.100 -0.024 0.000 0.846 284 R CB 1.380 31.663 30.300 -0.027 0.000 1.147 284 R HN 0.208 nan 8.270 nan 0.000 0.447 285 E N 3.974 124.158 120.200 -0.027 0.000 2.238 285 E HA 0.049 4.399 4.350 -0.000 0.000 0.264 285 E C -2.074 174.505 176.600 -0.036 0.000 1.136 285 E CA -1.233 55.153 56.400 -0.024 0.000 0.929 285 E CB 0.121 29.809 29.700 -0.020 0.000 1.010 285 E HN 0.242 nan 8.360 nan 0.000 0.440 286 P HA -0.207 nan 4.420 nan 0.000 0.267 286 P C -0.387 176.880 177.300 -0.055 0.000 1.145 286 P CA 0.563 63.648 63.100 -0.024 0.000 0.753 286 P CB 0.414 32.115 31.700 0.001 0.000 0.748 287 T N 2.224 116.735 114.554 -0.072 0.000 2.904 287 T HA 0.142 4.492 4.350 -0.000 0.000 0.290 287 T C 0.865 175.554 174.700 -0.019 0.000 1.018 287 T CA -0.292 61.717 62.100 -0.152 0.000 1.075 287 T CB 0.212 69.017 68.868 -0.105 0.000 0.986 287 T HN 0.178 nan 8.240 nan 0.000 0.523 288 Y N 1.626 121.934 120.300 0.013 0.000 2.256 288 Y HA -0.038 4.512 4.550 -0.000 0.000 0.288 288 Y C 2.386 178.303 175.900 0.028 0.000 1.155 288 Y CA 1.047 59.161 58.100 0.023 0.000 1.203 288 Y CB -0.838 37.644 38.460 0.037 0.000 0.980 288 Y HN 0.671 nan 8.280 nan 0.000 0.530 289 E N 0.030 120.322 120.200 0.154 0.000 2.106 289 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 289 E C 2.084 178.727 176.600 0.072 0.000 0.984 289 E CA 1.148 57.609 56.400 0.103 0.000 0.806 289 E CB -0.231 29.508 29.700 0.065 0.000 0.750 289 E HN 0.463 nan 8.360 nan 0.000 0.458 290 E N 0.321 120.553 120.200 0.053 0.000 2.023 290 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 290 E C 1.884 178.499 176.600 0.025 0.000 1.003 290 E CA 1.006 57.422 56.400 0.028 0.000 0.809 290 E CB -0.257 29.450 29.700 0.011 0.000 0.755 290 E HN 0.212 nan 8.360 nan 0.000 0.449 291 I N 0.496 121.090 120.570 0.040 0.000 2.264 291 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 291 I C 1.948 178.047 176.117 -0.029 0.000 1.111 291 I CA 1.574 62.874 61.300 -0.001 0.000 1.382 291 I CB -0.597 37.417 38.000 0.024 0.000 1.060 291 I HN 0.222 nan 8.210 nan 0.000 0.418 292 A N 0.233 123.080 122.820 0.045 0.000 1.873 292 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 292 A C 2.172 179.786 177.584 0.050 0.000 1.193 292 A CA 2.304 54.393 52.037 0.088 0.000 0.629 292 A CB -1.019 18.067 19.000 0.143 0.000 0.826 292 A HN 0.605 nan 8.150 nan 0.000 0.447 293 E N -0.237 119.987 120.200 0.040 0.000 2.049 293 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 293 E C 2.333 178.927 176.600 -0.010 0.000 1.007 293 E CA 1.228 57.644 56.400 0.027 0.000 0.809 293 E CB -0.439 29.273 29.700 0.019 0.000 0.749 293 E HN 0.633 nan 8.360 nan 0.000 0.450 294 A N 1.486 124.280 122.820 -0.044 0.000 1.892 294 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 294 A C 2.219 179.721 177.584 -0.136 0.000 1.188 294 A CA 1.683 53.673 52.037 -0.079 0.000 0.631 294 A CB -0.456 18.491 19.000 -0.088 0.000 0.822 294 A HN 0.141 nan 8.150 nan 0.000 0.447 295 M N -1.468 117.981 119.600 -0.251 0.000 2.065 295 M HA 0.022 4.502 4.480 -0.000 0.000 0.259 295 M C 1.445 177.622 176.300 -0.205 0.000 1.069 295 M CA 1.922 56.943 55.300 -0.465 0.000 1.110 295 M CB -1.581 30.295 32.600 -1.207 0.000 1.328 295 M HN 0.688 nan 8.290 nan 0.000 0.405 296 G N -2.060 106.731 108.800 -0.015 0.000 2.288 296 G HA2 0.038 3.998 3.960 -0.000 0.000 0.227 296 G HA3 0.038 3.998 3.960 -0.000 0.000 0.227 296 G C -2.470 172.555 174.900 0.207 0.000 1.339 296 G CA -0.438 44.728 45.100 0.112 0.000 1.057 296 G HN 0.115 nan 8.290 nan 0.000 0.470 297 P HA 0.031 nan 4.420 nan 0.000 0.212 297 P C 1.666 179.053 177.300 0.146 0.000 0.907 297 P CA 1.916 65.097 63.100 0.135 0.000 0.993 297 P CB -0.385 31.377 31.700 0.102 0.000 0.646 298 G N -1.516 107.340 108.800 0.093 0.000 3.325 298 G HA2 0.123 4.083 3.960 -0.000 0.000 0.242 298 G HA3 0.123 4.083 3.960 -0.000 0.000 0.242 298 G C -0.872 173.942 174.900 -0.143 0.000 1.120 298 G CA -0.250 44.830 45.100 -0.034 0.000 1.778 298 G HN 0.150 nan 8.290 nan 0.000 0.610 299 W N -0.769 120.534 121.300 0.005 0.000 2.689 299 W HA 0.579 5.239 4.660 -0.000 0.000 0.340 299 W C -0.255 176.268 176.519 0.007 0.000 1.060 299 W CA -0.673 56.674 57.345 0.004 0.000 1.218 299 W CB 2.092 31.555 29.460 0.004 0.000 1.410 299 W HN 0.205 nan 8.180 nan 0.000 0.528 300 D N 0.064 120.607 120.400 0.238 0.000 2.596 300 D HA 0.590 5.230 4.640 -0.000 0.000 0.262 300 D C 0.727 177.119 176.300 0.153 0.000 1.210 300 D CA -0.150 53.942 54.000 0.153 0.000 0.873 300 D CB 1.565 42.408 40.800 0.071 0.000 1.408 300 D HN 0.322 nan 8.370 nan 0.000 0.441 301 A N 1.453 124.350 122.820 0.128 0.000 1.836 301 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 301 A C 1.788 179.421 177.584 0.081 0.000 1.214 301 A CA 3.175 55.298 52.037 0.142 0.000 0.636 301 A CB -1.201 17.887 19.000 0.146 0.000 0.847 301 A HN 0.753 nan 8.150 nan 0.000 0.451 302 K N 0.209 120.645 120.400 0.061 0.000 2.163 302 K HA -0.256 4.064 4.320 -0.000 0.000 0.210 302 K C 1.944 178.537 176.600 -0.012 0.000 1.048 302 K CA 2.343 58.644 56.287 0.023 0.000 0.928 302 K CB -0.495 32.015 32.500 0.017 0.000 0.716 302 K HN 0.514 nan 8.250 nan 0.000 0.459 303 R N 0.638 121.140 120.500 0.002 0.000 2.090 303 R HA -0.012 4.328 4.340 -0.000 0.000 0.228 303 R C 1.668 177.989 176.300 0.036 0.000 1.110 303 R CA 1.339 57.430 56.100 -0.015 0.000 0.973 303 R CB -0.035 30.226 30.300 -0.064 0.000 0.869 303 R HN 0.187 nan 8.270 nan 0.000 0.440 304 V N 0.859 120.809 119.914 0.059 0.000 3.305 304 V HA -0.092 4.028 4.120 -0.000 0.000 0.269 304 V C 1.812 177.716 176.094 -0.317 0.000 1.157 304 V CA 1.397 63.682 62.300 -0.025 0.000 1.157 304 V CB -0.266 31.518 31.823 -0.065 0.000 0.772 304 V HN 0.376 nan 8.190 nan 0.000 0.498 305 E N 0.153 120.174 120.200 -0.298 0.000 2.102 305 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 305 E C 2.186 178.702 176.600 -0.140 0.000 0.971 305 E CA 0.563 56.773 56.400 -0.318 0.000 0.821 305 E CB 0.130 29.727 29.700 -0.172 0.000 0.777 305 E HN 0.694 nan 8.360 nan 0.000 0.460 306 E N 0.150 120.302 120.200 -0.080 0.000 2.058 306 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 306 E C 2.223 178.802 176.600 -0.035 0.000 0.997 306 E CA 1.992 58.365 56.400 -0.045 0.000 0.801 306 E CB -0.229 29.448 29.700 -0.040 0.000 0.746 306 E HN 0.338 nan 8.360 nan 0.000 0.450 307 T N 0.843 115.387 114.554 -0.017 0.000 2.569 307 T HA -0.185 4.165 4.350 -0.000 0.000 0.263 307 T C 2.056 176.746 174.700 -0.017 0.000 1.074 307 T CA 1.166 63.273 62.100 0.012 0.000 1.176 307 T CB -0.864 68.062 68.868 0.097 0.000 0.863 307 T HN 0.081 nan 8.240 nan 0.000 0.410 308 L N 0.842 122.036 121.223 -0.049 0.000 2.270 308 L HA -0.125 4.215 4.340 -0.000 0.000 0.217 308 L C 2.379 179.234 176.870 -0.027 0.000 1.107 308 L CA 1.520 56.333 54.840 -0.046 0.000 0.772 308 L CB -0.779 41.230 42.059 -0.083 0.000 0.902 308 L HN 0.365 nan 8.230 nan 0.000 0.439 309 K N -0.291 120.090 120.400 -0.031 0.000 2.504 309 K HA 0.181 4.501 4.320 -0.000 0.000 0.199 309 K C 1.120 177.715 176.600 -0.010 0.000 1.028 309 K CA 0.238 56.517 56.287 -0.014 0.000 1.164 309 K CB 0.355 32.847 32.500 -0.014 0.000 0.877 309 K HN 0.382 nan 8.250 nan 0.000 0.508 310 I N -1.770 118.793 120.570 -0.012 0.000 4.738 310 I HA 0.024 4.194 4.170 -0.000 0.000 0.315 310 I C 1.893 178.002 176.117 -0.013 0.000 1.214 310 I CA 0.145 61.437 61.300 -0.012 0.000 1.337 310 I CB 0.081 38.072 38.000 -0.015 0.000 1.433 310 I HN -0.017 nan 8.210 nan 0.000 0.472 311 A N 1.052 123.865 122.820 -0.012 0.000 1.948 311 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 311 A C 1.250 178.827 177.584 -0.012 0.000 1.177 311 A CA 1.221 53.250 52.037 -0.013 0.000 0.636 311 A CB -0.725 18.268 19.000 -0.011 0.000 0.815 311 A HN 0.487 nan 8.150 nan 0.000 0.449 312 Q N 0.464 120.259 119.800 -0.008 0.000 2.361 312 Q HA 0.206 4.546 4.340 -0.000 0.000 0.276 312 Q C -0.494 175.500 176.000 -0.009 0.000 1.022 312 Q CA 0.141 55.940 55.803 -0.007 0.000 0.898 312 Q CB 0.467 29.203 28.738 -0.004 0.000 1.246 312 Q HN 0.562 nan 8.270 nan 0.000 0.410 313 E N 2.524 122.717 120.200 -0.011 0.000 2.301 313 E HA 0.226 4.576 4.350 -0.000 0.000 0.275 313 E C -2.115 174.477 176.600 -0.012 0.000 1.030 313 E CA -1.885 54.508 56.400 -0.011 0.000 0.852 313 E CB 0.509 30.201 29.700 -0.012 0.000 1.060 313 E HN 0.381 nan 8.360 nan 0.000 0.401 314 P HA -0.072 nan 4.420 nan 0.000 0.267 314 P C -0.809 176.479 177.300 -0.021 0.000 1.201 314 P CA -0.123 62.974 63.100 -0.006 0.000 0.775 314 P CB 0.435 32.137 31.700 0.005 0.000 0.854 315 V N 1.498 121.392 119.914 -0.034 0.000 2.743 315 V HA 0.239 4.359 4.120 -0.000 0.000 0.301 315 V C 0.252 176.302 176.094 -0.073 0.000 1.057 315 V CA -0.366 61.882 62.300 -0.086 0.000 1.006 315 V CB 1.633 33.356 31.823 -0.168 0.000 1.024 315 V HN 0.640 nan 8.190 nan 0.000 0.473 316 S N 5.090 120.736 115.700 -0.090 0.000 2.430 316 S HA 0.207 4.677 4.470 -0.000 0.000 0.282 316 S C 1.010 175.627 174.600 0.028 0.000 1.186 316 S CA -0.371 57.814 58.200 -0.026 0.000 1.060 316 S CB -0.077 63.119 63.200 -0.006 0.000 0.966 316 S HN 0.694 nan 8.310 nan 0.000 0.501 317 L N 3.994 125.301 121.223 0.141 0.000 2.450 317 L HA -0.099 4.241 4.340 -0.000 0.000 0.225 317 L C 1.001 178.051 176.870 0.298 0.000 1.145 317 L CA 1.114 56.153 54.840 0.331 0.000 0.801 317 L CB -0.265 41.900 42.059 0.177 0.000 0.924 317 L HN 0.744 nan 8.230 nan 0.000 0.447 318 E N -1.057 119.260 120.200 0.196 0.000 3.170 318 E HA 0.270 4.620 4.350 -0.000 0.000 0.212 318 E C -0.463 176.396 176.600 0.432 0.000 1.143 318 E CA -0.298 56.282 56.400 0.300 0.000 1.139 318 E CB 0.420 30.124 29.700 0.007 0.000 1.346 318 E HN -0.049 nan 8.360 nan 0.000 0.432 319 T N 1.544 116.299 114.554 0.335 0.000 2.932 319 T HA 0.411 4.761 4.350 -0.000 0.000 0.289 319 T C -2.549 172.109 174.700 -0.070 0.000 1.039 319 T CA -2.016 60.130 62.100 0.077 0.000 1.024 319 T CB 1.631 70.443 68.868 -0.094 0.000 1.090 319 T HN 0.093 nan 8.240 nan 0.000 0.496 320 P HA 0.255 nan 4.420 nan 0.000 0.271 320 P C -0.800 176.401 177.300 -0.164 0.000 1.220 320 P CA -0.328 62.641 63.100 -0.218 0.000 0.768 320 P CB 0.305 31.912 31.700 -0.155 0.000 0.848 321 I N 2.897 123.354 120.570 -0.189 0.000 2.377 321 I HA 0.342 4.512 4.170 -0.000 0.000 0.293 321 I C 1.465 177.540 176.117 -0.070 0.000 0.987 321 I CA 0.203 61.407 61.300 -0.159 0.000 1.185 321 I CB 0.356 38.170 38.000 -0.309 0.000 1.341 321 I HN 0.638 nan 8.210 nan 0.000 0.455 322 G N 6.733 115.520 108.800 -0.022 0.000 2.627 322 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.312 322 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.312 322 G C 0.327 175.222 174.900 -0.007 0.000 1.299 322 G CA 0.208 45.318 45.100 0.017 0.000 0.989 322 G HN 0.723 nan 8.290 nan 0.000 0.547 323 D N 3.681 124.083 120.400 0.003 0.000 2.479 323 D HA 0.124 4.764 4.640 -0.000 0.000 0.253 323 D C 1.216 177.499 176.300 -0.029 0.000 1.278 323 D CA 0.738 54.733 54.000 -0.009 0.000 1.145 323 D CB -0.947 39.853 40.800 0.000 0.000 1.118 323 D HN 0.538 nan 8.370 nan 0.000 0.513 324 E N 2.204 122.375 120.200 -0.048 0.000 3.666 324 E HA -0.211 4.139 4.350 -0.000 0.000 0.292 324 E C 0.004 176.558 176.600 -0.078 0.000 0.764 324 E CA 0.625 56.978 56.400 -0.078 0.000 1.027 324 E CB 0.348 30.006 29.700 -0.070 0.000 0.873 324 E HN 0.330 nan 8.360 nan 0.000 0.551 325 K N 2.174 122.508 120.400 -0.111 0.000 2.315 325 K HA 0.052 4.372 4.320 -0.000 0.000 0.264 325 K C -0.168 176.336 176.600 -0.160 0.000 0.928 325 K CA 0.030 56.260 56.287 -0.095 0.000 0.768 325 K CB 0.562 33.032 32.500 -0.050 0.000 1.477 325 K HN 0.447 nan 8.250 nan 0.000 0.363 326 D N -0.053 120.281 120.400 -0.110 0.000 2.378 326 D HA -0.046 4.594 4.640 -0.000 0.000 0.227 326 D C 0.541 176.751 176.300 -0.151 0.000 1.012 326 D CA 0.314 54.242 54.000 -0.120 0.000 0.905 326 D CB -0.145 40.651 40.800 -0.007 0.000 0.895 326 D HN 0.204 nan 8.370 nan 0.000 0.532 327 S N -0.505 115.107 115.700 -0.146 0.000 2.505 327 S HA 0.294 4.764 4.470 -0.000 0.000 0.276 327 S C -0.472 173.986 174.600 -0.236 0.000 1.274 327 S CA -0.719 57.436 58.200 -0.075 0.000 1.053 327 S CB -0.198 63.006 63.200 0.006 0.000 0.919 327 S HN 0.058 nan 8.310 nan 0.000 0.490 328 F N 4.140 124.083 119.950 -0.012 0.000 2.440 328 F HA 0.361 4.888 4.527 -0.000 0.000 0.328 328 F C 1.083 176.812 175.800 -0.118 0.000 1.070 328 F CA -0.663 57.318 58.000 -0.032 0.000 1.011 328 F CB 0.672 39.676 39.000 0.008 0.000 1.226 328 F HN 0.787 nan 8.300 nan 0.000 0.491 329 Y N 1.778 122.071 120.300 -0.012 0.000 2.081 329 Y HA -0.161 4.389 4.550 -0.000 0.000 0.280 329 Y C 2.172 178.012 175.900 -0.100 0.000 1.163 329 Y CA 2.012 59.990 58.100 -0.203 0.000 1.135 329 Y CB -0.864 37.550 38.460 -0.077 0.000 0.970 329 Y HN 0.639 nan 8.280 nan 0.000 0.498 330 G N -0.776 107.982 108.800 -0.070 0.000 2.501 330 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.220 330 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.220 330 G C 1.226 176.113 174.900 -0.021 0.000 1.114 330 G CA 1.056 46.083 45.100 -0.123 0.000 0.757 330 G HN 0.529 nan 8.290 nan 0.000 0.559 331 D N -0.746 119.712 120.400 0.097 0.000 2.310 331 D HA -0.048 4.592 4.640 -0.000 0.000 0.212 331 D C 1.761 178.256 176.300 0.324 0.000 0.965 331 D CA 0.386 54.514 54.000 0.213 0.000 0.879 331 D CB -0.109 40.863 40.800 0.287 0.000 0.921 331 D HN 0.245 nan 8.370 nan 0.000 0.510 332 F N 0.644 120.516 119.950 -0.131 0.000 2.219 332 F HA 0.253 4.780 4.527 -0.000 0.000 0.294 332 F C 1.049 176.766 175.800 -0.140 0.000 1.086 332 F CA -0.241 57.677 58.000 -0.136 0.000 1.330 332 F CB -0.749 38.146 39.000 -0.175 0.000 1.047 332 F HN -0.125 nan 8.300 nan 0.000 0.495 333 I N 2.480 123.050 120.570 0.001 0.000 2.752 333 I HA -0.055 4.115 4.170 -0.000 0.000 0.286 333 I C -1.372 174.738 176.117 -0.013 0.000 1.180 333 I CA -1.171 60.106 61.300 -0.038 0.000 1.404 333 I CB -0.264 37.681 38.000 -0.091 0.000 1.389 333 I HN 0.002 nan 8.210 nan 0.000 0.549 334 P HA 0.217 nan 4.420 nan 0.000 0.330 334 P C -1.330 175.970 177.300 0.000 0.000 1.434 334 P CA 0.043 63.139 63.100 -0.008 0.000 0.873 334 P CB 0.309 32.002 31.700 -0.012 0.000 2.146 335 D N -4.223 116.179 120.400 0.002 0.000 2.842 335 D HA 0.139 4.779 4.640 -0.000 0.000 0.248 335 D C -0.730 175.573 176.300 0.005 0.000 1.140 335 D CA -0.619 53.388 54.000 0.011 0.000 0.728 335 D CB 0.204 41.019 40.800 0.026 0.000 1.595 335 D HN 0.197 nan 8.370 nan 0.000 0.450 336 E N -1.075 119.122 120.200 -0.006 0.000 2.434 336 E HA 0.053 4.403 4.350 -0.000 0.000 0.207 336 E C 1.005 177.586 176.600 -0.031 0.000 0.929 336 E CA -0.252 56.126 56.400 -0.037 0.000 1.001 336 E CB 0.200 29.849 29.700 -0.085 0.000 1.016 336 E HN 0.454 nan 8.360 nan 0.000 0.502 337 H N 0.557 119.629 119.070 0.003 0.000 2.495 337 H HA 0.096 4.652 4.556 -0.000 0.000 0.287 337 H C 0.247 175.575 175.328 0.001 0.000 1.033 337 H CA 0.649 56.698 56.048 0.002 0.000 1.307 337 H CB 0.112 29.875 29.762 0.002 0.000 1.401 337 H HN 0.070 nan 8.280 nan 0.000 0.555 338 L N 2.422 123.722 121.223 0.128 0.000 2.319 338 L HA 0.181 4.521 4.340 -0.000 0.000 0.280 338 L C -1.760 175.139 176.870 0.047 0.000 1.099 338 L CA -1.678 53.204 54.840 0.071 0.000 0.828 338 L CB 0.789 42.877 42.059 0.047 0.000 1.150 338 L HN -0.102 nan 8.230 nan 0.000 0.442 339 P HA 0.055 nan 4.420 nan 0.000 0.237 339 P C -0.253 177.057 177.300 0.016 0.000 1.788 339 P CA -0.378 62.738 63.100 0.026 0.000 1.061 339 P CB 0.027 31.741 31.700 0.024 0.000 1.967 340 S N 2.317 118.025 115.700 0.014 0.000 2.573 340 S HA -0.004 4.466 4.470 -0.000 0.000 0.297 340 S C -1.256 173.348 174.600 0.006 0.000 1.280 340 S CA -0.696 57.508 58.200 0.008 0.000 1.061 340 S CB -0.068 63.135 63.200 0.005 0.000 0.812 340 S HN 0.152 nan 8.310 nan 0.000 0.500 341 P HA -0.281 nan 4.420 nan 0.000 0.229 341 P C 1.553 178.854 177.300 0.002 0.000 1.152 341 P CA 1.667 64.768 63.100 0.002 0.000 0.915 341 P CB -0.310 31.390 31.700 0.001 0.000 0.784 342 V N 0.451 120.366 119.914 0.002 0.000 2.215 342 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 342 V C 2.074 178.170 176.094 0.003 0.000 1.054 342 V CA 2.503 64.804 62.300 0.002 0.000 1.012 342 V CB -1.402 30.422 31.823 0.002 0.000 0.639 342 V HN 0.184 nan 8.190 nan 0.000 0.448 343 D N 0.692 121.095 120.400 0.005 0.000 2.097 343 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 343 D C 2.197 178.500 176.300 0.005 0.000 0.989 343 D CA 1.739 55.742 54.000 0.006 0.000 0.827 343 D CB -0.301 40.504 40.800 0.009 0.000 0.966 343 D HN 0.482 nan 8.370 nan 0.000 0.456 344 A N 1.193 124.016 122.820 0.005 0.000 2.076 344 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 344 A C 2.266 179.850 177.584 0.000 0.000 1.160 344 A CA 1.950 53.989 52.037 0.004 0.000 0.653 344 A CB -0.388 18.615 19.000 0.004 0.000 0.801 344 A HN 0.284 nan 8.150 nan 0.000 0.455 345 A N -1.740 121.080 122.820 -0.000 0.000 2.030 345 A HA 0.147 4.467 4.320 -0.000 0.000 0.215 345 A C 2.158 179.740 177.584 -0.004 0.000 1.164 345 A CA 1.666 53.702 52.037 -0.002 0.000 0.697 345 A CB -0.691 18.308 19.000 -0.001 0.000 0.827 345 A HN 0.386 nan 8.150 nan 0.000 0.457 346 T N 0.546 115.099 114.554 -0.002 0.000 2.558 346 T HA -0.159 4.191 4.350 -0.000 0.000 0.247 346 T C 1.859 176.554 174.700 -0.008 0.000 1.146 346 T CA 1.525 63.623 62.100 -0.004 0.000 1.289 346 T CB -0.489 68.379 68.868 0.001 0.000 0.905 346 T HN 0.567 nan 8.240 nan 0.000 0.397 347 Q N 1.309 121.105 119.800 -0.006 0.000 2.404 347 Q HA -0.175 4.165 4.340 -0.000 0.000 0.214 347 Q C 2.482 178.476 176.000 -0.010 0.000 0.992 347 Q CA 1.583 57.381 55.803 -0.008 0.000 0.899 347 Q CB -0.551 28.186 28.738 -0.002 0.000 0.921 347 Q HN 0.646 nan 8.270 nan 0.000 0.453 348 S N 0.530 116.225 115.700 -0.009 0.000 2.345 348 S HA -0.066 4.404 4.470 -0.000 0.000 0.219 348 S C 1.819 176.411 174.600 -0.013 0.000 1.031 348 S CA 0.517 58.712 58.200 -0.009 0.000 0.984 348 S CB -0.353 62.842 63.200 -0.007 0.000 0.874 348 S HN 0.330 nan 8.310 nan 0.000 0.451 349 L N 0.337 121.551 121.223 -0.015 0.000 2.492 349 L HA 0.215 4.555 4.340 -0.000 0.000 0.223 349 L C 2.200 179.054 176.870 -0.027 0.000 1.132 349 L CA 0.207 55.035 54.840 -0.019 0.000 0.850 349 L CB -0.151 41.897 42.059 -0.017 0.000 0.966 349 L HN 0.297 nan 8.230 nan 0.000 0.454 350 L N -1.114 120.093 121.223 -0.028 0.000 2.072 350 L HA -0.141 4.199 4.340 -0.000 0.000 0.205 350 L C 2.572 179.419 176.870 -0.038 0.000 1.079 350 L CA 1.833 56.650 54.840 -0.038 0.000 0.752 350 L CB -0.408 41.629 42.059 -0.036 0.000 0.906 350 L HN 0.100 nan 8.230 nan 0.000 0.436 351 S N -1.036 114.647 115.700 -0.028 0.000 2.377 351 S HA -0.113 4.357 4.470 -0.000 0.000 0.223 351 S C 1.783 176.368 174.600 -0.024 0.000 1.030 351 S CA 0.925 59.111 58.200 -0.024 0.000 0.970 351 S CB -0.222 62.967 63.200 -0.017 0.000 0.830 351 S HN 0.562 nan 8.310 nan 0.000 0.473 352 E N 0.082 120.268 120.200 -0.023 0.000 2.338 352 E HA -0.110 4.240 4.350 -0.000 0.000 0.197 352 E C 1.813 178.396 176.600 -0.028 0.000 1.007 352 E CA 0.775 57.161 56.400 -0.022 0.000 0.849 352 E CB 0.030 29.719 29.700 -0.019 0.000 0.774 352 E HN 0.421 nan 8.360 nan 0.000 0.506 353 E N 0.679 120.859 120.200 -0.034 0.000 2.045 353 E HA -0.010 4.340 4.350 -0.000 0.000 0.190 353 E C 1.979 178.551 176.600 -0.047 0.000 0.968 353 E CA 0.425 56.800 56.400 -0.042 0.000 0.813 353 E CB -0.129 29.543 29.700 -0.047 0.000 0.780 353 E HN 0.090 nan 8.360 nan 0.000 0.455 354 L N 0.778 121.972 121.223 -0.047 0.000 1.997 354 L HA -0.262 4.078 4.340 -0.000 0.000 0.216 354 L C 2.434 179.283 176.870 -0.035 0.000 1.074 354 L CA 1.781 56.594 54.840 -0.045 0.000 0.763 354 L CB -0.526 41.508 42.059 -0.043 0.000 0.890 354 L HN 0.235 nan 8.230 nan 0.000 0.434 355 E N -0.066 120.117 120.200 -0.029 0.000 2.187 355 E HA -0.281 4.069 4.350 -0.000 0.000 0.199 355 E C 2.176 178.762 176.600 -0.025 0.000 1.004 355 E CA 1.554 57.941 56.400 -0.022 0.000 0.813 355 E CB 0.065 29.754 29.700 -0.019 0.000 0.736 355 E HN 0.434 nan 8.360 nan 0.000 0.468 356 K N -0.258 120.122 120.400 -0.033 0.000 1.991 356 K HA -0.046 4.274 4.320 -0.000 0.000 0.207 356 K C 2.210 178.781 176.600 -0.048 0.000 1.045 356 K CA 0.979 57.243 56.287 -0.038 0.000 0.937 356 K CB -0.148 32.325 32.500 -0.045 0.000 0.720 356 K HN 0.038 nan 8.250 nan 0.000 0.438 357 A N 1.920 124.703 122.820 -0.061 0.000 1.972 357 A HA -0.151 4.168 4.320 -0.000 0.000 0.219 357 A C 2.143 179.704 177.584 -0.040 0.000 1.169 357 A CA 1.152 53.144 52.037 -0.074 0.000 0.635 357 A CB -0.687 18.264 19.000 -0.082 0.000 0.810 357 A HN 0.355 nan 8.150 nan 0.000 0.446 358 L N -0.563 120.644 121.223 -0.026 0.000 2.042 358 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 358 L C 2.222 179.090 176.870 -0.003 0.000 1.076 358 L CA 2.003 56.837 54.840 -0.010 0.000 0.749 358 L CB -0.211 41.842 42.059 -0.009 0.000 0.893 358 L HN 0.347 nan 8.230 nan 0.000 0.432 359 S N -0.891 114.804 115.700 -0.008 0.000 2.803 359 S HA 0.043 4.513 4.470 -0.000 0.000 0.228 359 S C 1.119 175.720 174.600 0.002 0.000 0.953 359 S CA -0.039 58.160 58.200 -0.002 0.000 0.983 359 S CB -0.338 62.859 63.200 -0.005 0.000 0.784 359 S HN 0.389 nan 8.310 nan 0.000 0.498 360 K N 0.234 120.635 120.400 0.002 0.000 2.402 360 K HA 0.370 4.690 4.320 -0.000 0.000 0.204 360 K C 0.745 177.379 176.600 0.056 0.000 1.056 360 K CA -0.053 56.245 56.287 0.018 0.000 1.069 360 K CB 0.198 32.681 32.500 -0.029 0.000 0.888 360 K HN 0.354 nan 8.250 nan 0.000 0.546 361 L N 0.504 121.753 121.223 0.044 0.000 2.600 361 L HA 0.251 4.591 4.340 -0.000 0.000 0.179 361 L C 0.237 177.131 176.870 0.040 0.000 1.609 361 L CA -0.221 54.652 54.840 0.054 0.000 3.107 361 L CB 0.004 42.091 42.059 0.047 0.000 2.940 361 L HN -0.034 nan 8.230 nan 0.000 0.916 362 S N -1.323 114.397 115.700 0.032 0.000 2.750 362 S HA 0.266 4.736 4.470 -0.000 0.000 0.276 362 S C -0.058 174.555 174.600 0.022 0.000 1.165 362 S CA -0.858 57.356 58.200 0.024 0.000 1.047 362 S CB 1.552 64.764 63.200 0.021 0.000 1.056 362 S HN 0.449 nan 8.310 nan 0.000 0.481 363 E N 2.893 123.104 120.200 0.020 0.000 2.024 363 E HA -0.321 4.029 4.350 -0.000 0.000 0.236 363 E C 0.968 177.583 176.600 0.026 0.000 0.995 363 E CA 1.571 57.984 56.400 0.022 0.000 0.904 363 E CB -0.322 29.389 29.700 0.018 0.000 0.823 363 E HN 0.671 nan 8.360 nan 0.000 0.552 364 R N -0.475 120.039 120.500 0.022 0.000 3.110 364 R HA -0.306 4.034 4.340 -0.000 0.000 0.325 364 R C 1.921 178.247 176.300 0.043 0.000 0.816 364 R CA 2.642 58.756 56.100 0.024 0.000 0.429 364 R CB -1.340 28.968 30.300 0.014 0.000 0.588 364 R HN 0.401 nan 8.270 nan 0.000 0.271 365 E N -0.931 119.295 120.200 0.043 0.000 2.474 365 E HA 0.399 4.749 4.350 -0.000 0.000 0.215 365 E C 1.488 178.119 176.600 0.051 0.000 0.867 365 E CA 0.712 57.148 56.400 0.060 0.000 1.135 365 E CB 0.331 30.066 29.700 0.059 0.000 1.147 365 E HN 0.467 nan 8.360 nan 0.000 0.534 366 A N 1.177 124.021 122.820 0.040 0.000 1.892 366 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 366 A C 2.175 179.780 177.584 0.034 0.000 1.188 366 A CA 1.950 54.008 52.037 0.035 0.000 0.631 366 A CB -0.533 18.485 19.000 0.031 0.000 0.822 366 A HN 0.386 nan 8.150 nan 0.000 0.447 367 M N -0.428 119.194 119.600 0.036 0.000 2.156 367 M HA -0.089 4.391 4.480 -0.000 0.000 0.264 367 M C 1.937 178.263 176.300 0.043 0.000 1.067 367 M CA 1.707 57.028 55.300 0.035 0.000 1.131 367 M CB -0.330 32.291 32.600 0.036 0.000 1.368 367 M HN 0.223 nan 8.290 nan 0.000 0.416 368 V N 1.686 121.634 119.914 0.057 0.000 2.217 368 V HA -0.359 3.761 4.120 -0.000 0.000 0.248 368 V C 2.463 178.588 176.094 0.053 0.000 1.050 368 V CA 2.336 64.677 62.300 0.070 0.000 1.007 368 V CB -0.897 30.986 31.823 0.101 0.000 0.639 368 V HN 0.560 nan 8.190 nan 0.000 0.452 369 L N 0.212 121.465 121.223 0.051 0.000 2.131 369 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 369 L C 2.587 179.474 176.870 0.027 0.000 1.092 369 L CA 1.969 56.832 54.840 0.038 0.000 0.759 369 L CB -0.659 41.424 42.059 0.040 0.000 0.903 369 L HN 0.517 nan 8.230 nan 0.000 0.435 370 K N 0.444 120.860 120.400 0.027 0.000 2.360 370 K HA -0.151 4.169 4.320 -0.000 0.000 0.201 370 K C 1.716 178.326 176.600 0.017 0.000 1.046 370 K CA 1.237 57.535 56.287 0.019 0.000 0.945 370 K CB 0.015 32.526 32.500 0.018 0.000 0.750 370 K HN 0.346 nan 8.250 nan 0.000 0.464 371 L N -0.353 120.884 121.223 0.022 0.000 2.269 371 L HA 0.126 4.466 4.340 -0.000 0.000 0.200 371 L C 2.609 179.487 176.870 0.013 0.000 1.069 371 L CA 0.028 54.879 54.840 0.019 0.000 0.804 371 L CB -0.235 41.841 42.059 0.028 0.000 0.987 371 L HN 0.023 nan 8.230 nan 0.000 0.468 372 R N 1.106 121.615 120.500 0.015 0.000 2.082 372 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 372 R C 2.197 178.500 176.300 0.005 0.000 1.136 372 R CA 1.806 57.910 56.100 0.006 0.000 0.935 372 R CB -0.308 29.998 30.300 0.009 0.000 0.842 372 R HN 0.108 nan 8.270 nan 0.000 0.430 373 K N -1.273 119.133 120.400 0.009 0.000 2.057 373 K HA 0.007 4.327 4.320 -0.000 0.000 0.207 373 K C 1.800 178.403 176.600 0.005 0.000 1.049 373 K CA 1.506 57.797 56.287 0.008 0.000 0.931 373 K CB -0.420 32.086 32.500 0.010 0.000 0.714 373 K HN 0.360 nan 8.250 nan 0.000 0.440 374 G N 0.490 109.293 108.800 0.005 0.000 2.558 374 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.218 374 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.218 374 G C 1.171 176.073 174.900 0.003 0.000 1.567 374 G CA -0.009 45.093 45.100 0.003 0.000 0.950 374 G HN 0.027 nan 8.290 nan 0.000 0.517 375 L N 0.658 121.884 121.223 0.004 0.000 2.082 375 L HA -0.183 4.157 4.340 -0.000 0.000 0.223 375 L C 2.227 179.097 176.870 0.001 0.000 1.086 375 L CA 1.654 56.496 54.840 0.003 0.000 0.793 375 L CB -0.473 41.589 42.059 0.006 0.000 0.896 375 L HN 0.356 nan 8.230 nan 0.000 0.441 376 I N -2.788 117.782 120.570 -0.000 0.000 5.919 376 I HA 0.203 4.373 4.170 -0.000 0.000 0.200 376 I C -0.096 176.018 176.117 -0.004 0.000 0.707 376 I CA -0.658 60.639 61.300 -0.004 0.000 2.435 376 I CB 0.085 38.079 38.000 -0.009 0.000 1.363 376 I HN -0.104 nan 8.210 nan 0.000 0.496 377 D N -0.288 120.107 120.400 -0.007 0.000 2.342 377 D HA 0.496 5.136 4.640 -0.000 0.000 0.243 377 D C -0.071 176.225 176.300 -0.006 0.000 1.019 377 D CA 0.446 54.442 54.000 -0.006 0.000 0.864 377 D CB 1.620 42.413 40.800 -0.011 0.000 1.315 377 D HN 0.762 nan 8.370 nan 0.000 0.468 385 E N -0.040 120.153 120.200 -0.012 0.000 2.023 385 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 385 E C 1.868 178.470 176.600 0.004 0.000 1.003 385 E CA 1.898 58.315 56.400 0.029 0.000 0.809 385 E CB 0.094 29.833 29.700 0.066 0.000 0.755 385 E HN 0.314 nan 8.360 nan 0.000 0.449 386 V N 1.051 120.952 119.914 -0.023 0.000 2.278 386 V HA -0.236 3.884 4.120 -0.000 0.000 0.251 386 V C 2.379 178.073 176.094 -0.666 0.000 1.062 386 V CA 2.158 64.384 62.300 -0.123 0.000 1.038 386 V CB -1.064 30.730 31.823 -0.048 0.000 0.646 386 V HN 0.398 nan 8.190 nan 0.000 0.447 387 G N -1.243 107.311 108.800 -0.410 0.000 2.920 387 G HA2 0.181 4.141 3.960 -0.000 0.000 0.208 387 G HA3 0.181 4.141 3.960 -0.000 0.000 0.208 387 G C 1.426 176.095 174.900 -0.384 0.000 1.159 387 G CA 0.611 45.445 45.100 -0.444 0.000 0.784 387 G HN 0.620 nan 8.290 nan 0.000 0.535 388 A N 0.207 122.852 122.820 -0.292 0.000 2.167 388 A HA 0.459 4.779 4.320 -0.000 0.000 0.214 388 A C 0.836 178.404 177.584 -0.026 0.000 1.151 388 A CA 0.203 52.172 52.037 -0.113 0.000 0.735 388 A CB -0.354 18.639 19.000 -0.011 0.000 0.802 388 A HN 0.454 nan 8.150 nan 0.000 0.467 389 F N -5.099 114.864 119.950 0.022 0.000 2.535 389 F HA 0.726 5.253 4.527 -0.000 0.000 0.367 389 F C 0.720 176.563 175.800 0.070 0.000 1.096 389 F CA -2.054 55.982 58.000 0.060 0.000 1.088 389 F CB -0.119 38.924 39.000 0.072 0.000 1.387 389 F HN -0.074 nan 8.300 nan 0.000 0.494 390 F N 0.150 120.389 119.950 0.482 0.000 2.135 390 F HA 0.425 4.952 4.527 -0.000 0.000 0.280 390 F C 1.887 177.930 175.800 0.406 0.000 1.109 390 F CA 1.997 60.175 58.000 0.297 0.000 1.163 390 F CB -0.262 38.831 39.000 0.156 0.000 1.062 390 F HN 0.601 nan 8.300 nan 0.000 0.496 391 G N -0.858 108.403 108.800 0.768 0.000 2.535 391 G HA2 0.198 4.158 3.960 -0.000 0.000 0.191 391 G HA3 0.198 4.158 3.960 -0.000 0.000 0.191 391 G C -0.571 174.361 174.900 0.054 0.000 1.242 391 G CA 0.172 45.556 45.100 0.473 0.000 0.797 391 G HN 0.086 nan 8.290 nan 0.000 0.863 392 V N 3.415 123.200 119.914 -0.214 0.000 2.450 392 V HA 0.201 4.321 4.120 -0.000 0.000 0.281 392 V C 0.946 176.430 176.094 -1.018 0.000 1.019 392 V CA -0.104 61.939 62.300 -0.427 0.000 1.062 392 V CB 0.224 31.870 31.823 -0.296 0.000 0.979 392 V HN 0.231 nan 8.190 nan 0.000 0.477 393 T N 6.354 120.560 114.554 -0.580 0.000 2.898 393 T HA -0.069 4.281 4.350 -0.000 0.000 0.331 393 T C 1.479 175.897 174.700 -0.470 0.000 1.085 393 T CA -0.037 61.796 62.100 -0.445 0.000 1.129 393 T CB 0.141 68.939 68.868 -0.118 0.000 1.054 393 T HN 0.774 nan 8.240 nan 0.000 0.540 394 R N 1.704 122.185 120.500 -0.031 0.000 2.154 394 R HA -0.121 4.219 4.340 -0.000 0.000 0.248 394 R C 2.063 178.385 176.300 0.038 0.000 1.155 394 R CA 1.389 57.591 56.100 0.170 0.000 0.979 394 R CB -0.412 30.057 30.300 0.282 0.000 0.869 394 R HN 0.704 nan 8.270 nan 0.000 0.452 395 E N 0.334 120.529 120.200 -0.007 0.000 2.463 395 E HA -0.127 4.223 4.350 -0.000 0.000 0.201 395 E C 1.450 178.034 176.600 -0.027 0.000 1.045 395 E CA 0.471 56.866 56.400 -0.009 0.000 0.872 395 E CB -0.033 29.659 29.700 -0.013 0.000 0.797 395 E HN 0.334 nan 8.360 nan 0.000 0.538 396 R N -0.331 120.132 120.500 -0.061 0.000 2.334 396 R HA 0.175 4.515 4.340 -0.000 0.000 0.212 396 R C 1.878 178.165 176.300 -0.021 0.000 0.897 396 R CA -0.034 56.032 56.100 -0.056 0.000 1.056 396 R CB 0.440 30.680 30.300 -0.101 0.000 1.046 396 R HN 0.134 nan 8.270 nan 0.000 0.513 397 I N 0.687 121.264 120.570 0.011 0.000 2.585 397 I HA -0.130 4.040 4.170 -0.000 0.000 0.254 397 I C 2.380 178.523 176.117 0.044 0.000 1.129 397 I CA 0.408 61.740 61.300 0.054 0.000 1.455 397 I CB -0.087 37.988 38.000 0.124 0.000 1.111 397 I HN 0.017 nan 8.210 nan 0.000 0.433 398 R N 1.323 121.846 120.500 0.039 0.000 2.328 398 R HA -0.116 4.224 4.340 -0.000 0.000 0.207 398 R C 1.452 177.763 176.300 0.018 0.000 1.056 398 R CA 1.354 57.472 56.100 0.031 0.000 1.016 398 R CB -0.210 30.107 30.300 0.029 0.000 0.872 398 R HN 0.425 nan 8.270 nan 0.000 0.471 399 Q N 0.198 120.005 119.800 0.012 0.000 2.274 399 Q HA 0.184 4.524 4.340 -0.000 0.000 0.198 399 Q C 2.349 178.354 176.000 0.009 0.000 0.955 399 Q CA 0.808 56.614 55.803 0.004 0.000 0.859 399 Q CB 0.054 28.789 28.738 -0.006 0.000 0.956 399 Q HN 0.323 nan 8.270 nan 0.000 0.516 400 I N 1.088 121.666 120.570 0.013 0.000 2.286 400 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 400 I C 2.476 178.609 176.117 0.027 0.000 1.104 400 I CA 0.932 62.243 61.300 0.019 0.000 1.397 400 I CB -0.119 37.894 38.000 0.020 0.000 1.072 400 I HN 0.305 nan 8.210 nan 0.000 0.417 401 E N 1.325 121.544 120.200 0.032 0.000 2.051 401 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 401 E C 1.416 178.035 176.600 0.031 0.000 0.991 401 E CA 1.301 57.723 56.400 0.036 0.000 0.799 401 E CB 0.102 29.827 29.700 0.041 0.000 0.748 401 E HN 0.442 nan 8.360 nan 0.000 0.449 402 N N -0.079 118.636 118.700 0.025 0.000 2.398 402 N HA -0.012 4.728 4.740 -0.000 0.000 0.188 402 N C 1.004 176.521 175.510 0.013 0.000 1.122 402 N CA 0.422 53.483 53.050 0.019 0.000 0.866 402 N CB 0.572 39.067 38.487 0.014 0.000 0.970 402 N HN 0.079 nan 8.380 nan 0.000 0.462 403 K N -0.027 120.382 120.400 0.016 0.000 2.585 403 K HA 0.313 4.633 4.320 -0.000 0.000 0.198 403 K C 1.610 178.224 176.600 0.024 0.000 1.403 403 K CA 0.339 56.633 56.287 0.012 0.000 1.021 403 K CB 0.036 32.539 32.500 0.004 0.000 1.558 403 K HN -0.033 nan 8.250 nan 0.000 0.524 404 A N 1.870 124.706 122.820 0.027 0.000 1.873 404 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 404 A C 2.050 179.663 177.584 0.048 0.000 1.186 404 A CA 1.190 53.248 52.037 0.036 0.000 0.616 404 A CB -0.643 18.376 19.000 0.032 0.000 0.823 404 A HN 0.247 nan 8.150 nan 0.000 0.442 405 L N -1.258 119.992 121.223 0.044 0.000 2.456 405 L HA -0.061 4.279 4.340 -0.000 0.000 0.224 405 L C 2.088 178.997 176.870 0.064 0.000 1.148 405 L CA 1.025 55.895 54.840 0.049 0.000 0.825 405 L CB -0.094 41.990 42.059 0.042 0.000 0.937 405 L HN 0.330 nan 8.230 nan 0.000 0.450 406 R N -1.501 119.038 120.500 0.066 0.000 2.307 406 R HA 0.088 4.428 4.340 -0.000 0.000 0.200 406 R C 1.645 178.018 176.300 0.122 0.000 0.893 406 R CA -0.229 55.923 56.100 0.088 0.000 1.042 406 R CB 0.241 30.568 30.300 0.045 0.000 1.059 406 R HN 0.064 nan 8.270 nan 0.000 0.530 407 K N 1.081 121.538 120.400 0.096 0.000 2.432 407 K HA 0.011 4.331 4.320 -0.000 0.000 0.196 407 K C 1.726 178.421 176.600 0.158 0.000 1.038 407 K CA 0.555 56.905 56.287 0.106 0.000 0.986 407 K CB 0.275 32.813 32.500 0.064 0.000 0.782 407 K HN 0.252 nan 8.250 nan 0.000 0.485 408 L N 1.042 122.352 121.223 0.145 0.000 2.189 408 L HA -0.041 4.299 4.340 -0.000 0.000 0.199 408 L C 2.284 179.237 176.870 0.139 0.000 1.074 408 L CA 0.985 55.911 54.840 0.142 0.000 0.783 408 L CB -0.214 41.891 42.059 0.077 0.000 0.955 408 L HN -0.003 nan 8.230 nan 0.000 0.460 409 K N -1.167 119.311 120.400 0.131 0.000 2.148 409 K HA -0.236 4.084 4.320 -0.000 0.000 0.204 409 K C 1.349 178.046 176.600 0.162 0.000 1.050 409 K CA 1.587 57.951 56.287 0.128 0.000 0.942 409 K CB -0.547 32.038 32.500 0.142 0.000 0.724 409 K HN 0.304 nan 8.250 nan 0.000 0.446 410 Y N 0.845 121.190 120.300 0.076 0.000 2.495 410 Y HA 0.102 4.652 4.550 -0.000 0.000 0.293 410 Y C 1.324 177.287 175.900 0.105 0.000 1.186 410 Y CA -0.114 58.028 58.100 0.069 0.000 1.266 410 Y CB -0.030 38.453 38.460 0.040 0.000 1.101 410 Y HN 0.293 nan 8.280 nan 0.000 0.517 411 H N -1.955 117.122 119.070 0.011 0.000 2.788 411 H HA 0.098 4.654 4.556 -0.000 0.000 0.262 411 H C 1.436 176.735 175.328 -0.048 0.000 0.968 411 H CA 0.262 56.305 56.048 -0.008 0.000 1.218 411 H CB 0.802 30.575 29.762 0.018 0.000 1.443 411 H HN 0.103 nan 8.280 nan 0.000 0.478 412 E N 0.307 120.536 120.200 0.049 0.000 2.481 412 E HA 0.001 4.351 4.350 -0.000 0.000 0.195 412 E C 1.528 178.088 176.600 -0.066 0.000 1.047 412 E CA 0.216 56.596 56.400 -0.034 0.000 0.867 412 E CB 0.559 30.240 29.700 -0.031 0.000 0.858 412 E HN 0.326 nan 8.360 nan 0.000 0.513 413 S N 0.596 116.211 115.700 -0.141 0.000 2.470 413 S HA 0.051 4.521 4.470 -0.000 0.000 0.225 413 S C 1.695 176.197 174.600 -0.163 0.000 1.006 413 S CA 0.297 58.348 58.200 -0.248 0.000 0.934 413 S CB 0.182 62.988 63.200 -0.657 0.000 0.778 413 S HN 0.205 nan 8.310 nan 0.000 0.517 414 R N 0.629 121.074 120.500 -0.092 0.000 2.312 414 R HA 0.174 4.514 4.340 -0.000 0.000 0.205 414 R C -0.251 176.043 176.300 -0.009 0.000 0.904 414 R CA 0.521 56.600 56.100 -0.035 0.000 1.052 414 R CB 0.470 30.776 30.300 0.011 0.000 1.014 414 R HN 0.064 nan 8.270 nan 0.000 0.503 415 T N 0.937 115.480 114.554 -0.018 0.000 3.298 415 T HA 0.204 4.554 4.350 -0.000 0.000 0.318 415 T C -0.183 174.494 174.700 -0.038 0.000 1.165 415 T CA -0.559 61.526 62.100 -0.026 0.000 1.557 415 T CB 0.809 69.655 68.868 -0.036 0.000 0.898 415 T HN 0.018 nan 8.240 nan 0.000 0.585 416 R N 2.218 122.699 120.500 -0.031 0.000 4.828 416 R HA 0.043 4.383 4.340 -0.000 0.000 0.167 416 R C 1.295 177.582 176.300 -0.022 0.000 2.071 416 R CA 0.190 56.275 56.100 -0.024 0.000 1.630 416 R CB -0.123 30.170 30.300 -0.012 0.000 1.359 416 R HN 0.543 nan 8.270 nan 0.000 0.834 417 K N 0.145 120.524 120.400 -0.035 0.000 1.980 417 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 417 K C 1.671 178.248 176.600 -0.039 0.000 1.043 417 K CA 1.041 57.306 56.287 -0.038 0.000 0.938 417 K CB 0.030 32.499 32.500 -0.051 0.000 0.724 417 K HN 0.098 nan 8.250 nan 0.000 0.438 418 L N 1.234 122.424 121.223 -0.055 0.000 2.156 418 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 418 L C 2.116 178.948 176.870 -0.063 0.000 1.095 418 L CA 1.104 55.896 54.840 -0.080 0.000 0.770 418 L CB -0.484 41.510 42.059 -0.109 0.000 0.914 418 L HN 0.075 nan 8.230 nan 0.000 0.439 419 R N 0.527 121.016 120.500 -0.017 0.000 2.208 419 R HA -0.198 4.142 4.340 -0.000 0.000 0.262 419 R C 0.060 176.422 176.300 0.104 0.000 1.166 419 R CA 1.241 57.372 56.100 0.052 0.000 0.987 419 R CB -1.218 29.103 30.300 0.036 0.000 0.887 419 R HN 0.477 nan 8.270 nan 0.000 0.459 420 D N 1.380 121.812 120.400 0.053 0.000 2.482 420 D HA -0.065 4.575 4.640 -0.000 0.000 0.244 420 D C -0.222 176.135 176.300 0.095 0.000 1.242 420 D CA 0.037 54.081 54.000 0.073 0.000 1.097 420 D CB -0.620 40.199 40.800 0.032 0.000 1.109 420 D HN -0.048 nan 8.370 nan 0.000 0.510 421 F N 1.856 121.804 119.950 -0.003 0.000 2.236 421 F HA -0.174 4.353 4.527 -0.000 0.000 0.314 421 F C 1.659 177.458 175.800 -0.002 0.000 1.139 421 F CA 0.158 58.158 58.000 -0.001 0.000 0.833 421 F CB -0.128 38.873 39.000 0.001 0.000 0.886 421 F HN 0.326 nan 8.300 nan 0.000 0.533 422 L N 0.872 122.060 121.223 -0.059 0.000 2.450 422 L HA -0.140 4.200 4.340 -0.000 0.000 0.224 422 L C 1.106 177.972 176.870 -0.006 0.000 1.149 422 L CA 0.676 55.497 54.840 -0.032 0.000 0.816 422 L CB -0.517 41.497 42.059 -0.074 0.000 0.932 422 L HN 0.459 nan 8.230 nan 0.000 0.449 423 D N 0.000 120.397 120.400 -0.005 0.000 6.856 423 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 423 D CA 0.000 54.051 54.000 0.086 0.000 0.868 423 D CB 0.000 40.812 40.800 0.021 0.000 0.688 423 D HN 0.000 nan 8.370 nan 0.000 0.683