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 1yl7_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARVGVLGAKG KVGATMVRAV AAADDLTLSA ELDAGDPLSL LTDGNTEVVI DATA SEQUENCE DFTHPDVVMG NLEFLIDNGI HAVVGTTGFT AERFQQVESW LVAKPNTSVL DATA SEQUENCE IAPNFAIGAV LSMHFAKQAA RFFDSAEVIE LHHPHKADAP SGTAARTAKL DATA SEQUENCE IAEARKGLPP NPDATSTSLP GARGADVDGI PVHAVRLAGL VAHQEVLFGT DATA SEQUENCE EGETLTIRHD SLDRTSFVPG VLLAVRRIAE RPGLTVGLEP LLDLH 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.034 0.000 1.274 1 A CA 0.000 52.059 52.037 0.037 0.000 0.836 1 A CB 0.000 19.029 19.000 0.049 0.000 0.831 2 R N 0.925 121.446 120.500 0.034 0.000 2.242 2 R HA 0.474 4.813 4.340 -0.001 0.000 0.334 2 R C -0.894 175.429 176.300 0.037 0.000 1.071 2 R CA -0.206 55.913 56.100 0.031 0.000 0.922 2 R CB 0.868 31.183 30.300 0.026 0.000 1.023 2 R HN 0.389 nan 8.270 nan 0.000 0.458 3 V N 2.378 122.314 119.914 0.035 0.000 2.448 3 V HA 0.489 4.609 4.120 -0.001 0.000 0.295 3 V C 0.564 176.680 176.094 0.037 0.000 1.025 3 V CA -0.837 61.487 62.300 0.040 0.000 0.859 3 V CB 1.942 33.788 31.823 0.038 0.000 0.988 3 V HN 0.919 nan 8.190 nan 0.000 0.431 4 G N 2.926 111.752 108.800 0.043 0.000 2.400 4 G HA2 0.605 4.565 3.960 -0.001 0.000 0.333 4 G HA3 0.605 4.565 3.960 -0.001 0.000 0.333 4 G C -1.026 173.901 174.900 0.046 0.000 1.143 4 G CA -0.513 44.611 45.100 0.040 0.000 0.914 4 G HN 0.538 nan 8.290 nan 0.000 0.480 5 V N 2.757 122.697 119.914 0.043 0.000 2.370 5 V HA 0.322 4.442 4.120 -0.001 0.000 0.283 5 V C 0.168 176.293 176.094 0.052 0.000 1.023 5 V CA -0.538 61.797 62.300 0.058 0.000 0.857 5 V CB 1.176 33.034 31.823 0.058 0.000 0.985 5 V HN 0.542 nan 8.190 nan 0.000 0.443 6 L N 4.543 125.803 121.223 0.062 0.000 2.276 6 L HA 0.650 4.990 4.340 -0.001 0.000 0.286 6 L C 1.128 178.048 176.870 0.084 0.000 1.061 6 L CA 0.306 55.178 54.840 0.053 0.000 0.807 6 L CB 1.168 43.253 42.059 0.044 0.000 1.177 6 L HN 0.957 nan 8.230 nan 0.000 0.429 7 G N 2.363 111.203 108.800 0.066 0.000 2.140 7 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.211 7 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.211 7 G C 0.804 175.743 174.900 0.065 0.000 1.013 7 G CA 0.105 45.253 45.100 0.080 0.000 0.705 7 G HN 0.840 nan 8.290 nan 0.000 0.508 8 A N -0.401 122.445 122.820 0.043 0.000 2.178 8 A HA 0.126 4.445 4.320 -0.001 0.000 0.218 8 A C 2.121 179.714 177.584 0.016 0.000 1.157 8 A CA 1.944 53.999 52.037 0.029 0.000 0.689 8 A CB -0.217 18.796 19.000 0.021 0.000 0.787 8 A HN 0.517 nan 8.150 nan 0.000 0.465 9 K N -0.507 119.902 120.400 0.015 0.000 2.361 9 K HA 0.119 4.439 4.320 -0.001 0.000 0.194 9 K C 1.134 177.739 176.600 0.008 0.000 1.032 9 K CA 0.328 56.620 56.287 0.008 0.000 1.048 9 K CB 0.250 32.753 32.500 0.004 0.000 0.842 9 K HN 0.397 nan 8.250 nan 0.000 0.526 10 G N 1.475 110.286 108.800 0.018 0.000 2.634 10 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.255 10 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.255 10 G C 0.431 175.330 174.900 -0.001 0.000 1.205 10 G CA -0.359 44.753 45.100 0.019 0.000 0.884 10 G HN 0.013 nan 8.290 nan 0.000 0.549 11 K N -0.669 119.730 120.400 -0.001 0.000 2.000 11 K HA -0.173 4.147 4.320 -0.001 0.000 0.218 11 K C 2.490 179.061 176.600 -0.047 0.000 1.053 11 K CA 1.785 58.065 56.287 -0.011 0.000 0.946 11 K CB -0.498 32.007 32.500 0.007 0.000 0.723 11 K HN 0.231 nan 8.250 nan 0.000 0.446 12 V N 0.462 120.310 119.914 -0.111 0.000 2.488 12 V HA -0.095 4.025 4.120 -0.001 0.000 0.246 12 V C 2.347 178.276 176.094 -0.275 0.000 1.046 12 V CA 1.974 64.101 62.300 -0.289 0.000 1.053 12 V CB -0.861 30.558 31.823 -0.674 0.000 0.679 12 V HN 0.547 nan 8.190 nan 0.000 0.458 13 G N 0.210 108.934 108.800 -0.126 0.000 2.446 13 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.217 13 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.217 13 G C 1.781 176.666 174.900 -0.026 0.000 1.168 13 G CA 1.111 46.198 45.100 -0.021 0.000 0.771 13 G HN 0.589 nan 8.290 nan 0.000 0.551 14 A N 0.114 122.919 122.820 -0.025 0.000 1.978 14 A HA -0.040 4.280 4.320 -0.001 0.000 0.220 14 A C 2.511 180.079 177.584 -0.027 0.000 1.170 14 A CA 2.488 54.514 52.037 -0.019 0.000 0.636 14 A CB -0.883 18.108 19.000 -0.014 0.000 0.810 14 A HN 0.319 nan 8.150 nan 0.000 0.448 15 T N -0.061 114.465 114.554 -0.047 0.000 2.821 15 T HA -0.106 4.243 4.350 -0.001 0.000 0.267 15 T C 1.920 176.594 174.700 -0.045 0.000 1.046 15 T CA 1.558 63.632 62.100 -0.044 0.000 1.139 15 T CB -0.226 68.613 68.868 -0.048 0.000 0.871 15 T HN 0.311 nan 8.240 nan 0.000 0.454 16 M N 0.852 120.412 119.600 -0.066 0.000 2.175 16 M HA 0.021 4.500 4.480 -0.001 0.000 0.264 16 M C 2.444 178.741 176.300 -0.006 0.000 1.063 16 M CA 0.865 56.144 55.300 -0.035 0.000 1.119 16 M CB -1.473 31.116 32.600 -0.017 0.000 1.377 16 M HN 0.123 nan 8.290 nan 0.000 0.415 17 V N 0.214 120.126 119.914 -0.003 0.000 2.261 17 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 17 V C 2.556 178.651 176.094 0.002 0.000 1.047 17 V CA 1.746 64.049 62.300 0.005 0.000 1.015 17 V CB -0.666 31.160 31.823 0.005 0.000 0.642 17 V HN 0.424 nan 8.190 nan 0.000 0.446 18 R N -0.214 120.283 120.500 -0.004 0.000 2.113 18 R HA -0.233 4.107 4.340 -0.001 0.000 0.244 18 R C 2.383 178.682 176.300 -0.001 0.000 1.142 18 R CA 1.760 57.858 56.100 -0.004 0.000 0.953 18 R CB -0.617 29.678 30.300 -0.008 0.000 0.860 18 R HN 0.572 nan 8.270 nan 0.000 0.438 19 A N 0.230 123.049 122.820 -0.002 0.000 1.898 19 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 19 A C 2.325 179.913 177.584 0.007 0.000 1.181 19 A CA 1.341 53.379 52.037 0.002 0.000 0.620 19 A CB -0.431 18.570 19.000 0.001 0.000 0.819 19 A HN 0.140 nan 8.150 nan 0.000 0.442 20 V N 0.004 119.923 119.914 0.009 0.000 2.343 20 V HA -0.238 3.882 4.120 -0.001 0.000 0.247 20 V C 3.051 179.152 176.094 0.012 0.000 1.051 20 V CA 1.839 64.147 62.300 0.013 0.000 1.036 20 V CB -1.339 30.495 31.823 0.018 0.000 0.654 20 V HN 0.612 nan 8.190 nan 0.000 0.451 21 A N 0.303 123.129 122.820 0.009 0.000 1.865 21 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 21 A C 2.382 179.971 177.584 0.007 0.000 1.191 21 A CA 2.389 54.431 52.037 0.008 0.000 0.623 21 A CB -0.885 18.118 19.000 0.005 0.000 0.826 21 A HN 0.603 nan 8.150 nan 0.000 0.444 22 A N -0.574 122.249 122.820 0.006 0.000 2.066 22 A HA 0.469 4.788 4.320 -0.001 0.000 0.218 22 A C 1.475 179.063 177.584 0.008 0.000 1.157 22 A CA 0.902 52.942 52.037 0.005 0.000 0.670 22 A CB -0.912 18.091 19.000 0.004 0.000 0.804 22 A HN 1.172 nan 8.150 nan 0.000 0.453 23 A N 0.610 123.435 122.820 0.010 0.000 2.491 23 A HA 0.323 4.643 4.320 -0.001 0.000 0.261 23 A C 0.495 178.086 177.584 0.012 0.000 1.101 23 A CA -0.013 52.031 52.037 0.012 0.000 0.772 23 A CB 0.014 19.022 19.000 0.014 0.000 1.043 23 A HN 0.305 nan 8.150 nan 0.000 0.501 24 D N 1.327 121.733 120.400 0.011 0.000 2.178 24 D HA -0.138 4.502 4.640 -0.001 0.000 0.202 24 D C 1.349 177.656 176.300 0.012 0.000 0.974 24 D CA 1.831 55.837 54.000 0.010 0.000 0.841 24 D CB 0.100 40.906 40.800 0.010 0.000 0.953 24 D HN 0.798 nan 8.370 nan 0.000 0.478 25 D N -0.374 120.034 120.400 0.013 0.000 2.354 25 D HA -0.052 4.587 4.640 -0.001 0.000 0.209 25 D C 0.547 176.857 176.300 0.017 0.000 1.015 25 D CA 0.090 54.098 54.000 0.015 0.000 0.867 25 D CB 0.259 41.068 40.800 0.015 0.000 0.933 25 D HN 0.193 nan 8.370 nan 0.000 0.520 26 L N 0.566 121.799 121.223 0.017 0.000 2.329 26 L HA 0.403 4.742 4.340 -0.001 0.000 0.279 26 L C -0.350 176.531 176.870 0.018 0.000 1.014 26 L CA -0.646 54.206 54.840 0.020 0.000 0.814 26 L CB 2.254 44.326 42.059 0.022 0.000 1.257 26 L HN -0.311 nan 8.230 nan 0.000 0.424 27 T N 3.537 118.102 114.554 0.020 0.000 2.770 27 T HA 0.302 4.651 4.350 -0.001 0.000 0.297 27 T C -0.211 174.501 174.700 0.019 0.000 0.997 27 T CA -0.399 61.712 62.100 0.018 0.000 0.949 27 T CB 0.901 69.779 68.868 0.017 0.000 0.941 27 T HN 0.269 nan 8.240 nan 0.000 0.457 28 L N 4.768 126.001 121.223 0.017 0.000 2.654 28 L HA 0.140 4.480 4.340 -0.001 0.000 0.271 28 L C 1.318 178.198 176.870 0.017 0.000 1.169 28 L CA 0.806 55.657 54.840 0.018 0.000 0.947 28 L CB 0.276 42.344 42.059 0.015 0.000 1.232 28 L HN 0.724 nan 8.230 nan 0.000 0.486 29 S N 3.051 118.763 115.700 0.020 0.000 2.505 29 S HA 0.668 5.138 4.470 -0.001 0.000 0.216 29 S C 0.444 175.055 174.600 0.018 0.000 1.018 29 S CA 0.141 58.353 58.200 0.019 0.000 0.911 29 S CB 0.328 63.542 63.200 0.023 0.000 0.818 29 S HN 0.914 nan 8.310 nan 0.000 0.497 30 A N 0.615 123.446 122.820 0.019 0.000 2.594 30 A HA 0.697 5.016 4.320 -0.001 0.000 0.296 30 A C -1.595 175.998 177.584 0.014 0.000 1.061 30 A CA -0.676 51.370 52.037 0.014 0.000 0.689 30 A CB 1.144 20.154 19.000 0.016 0.000 1.280 30 A HN 0.234 nan 8.150 nan 0.000 0.406 31 E N 1.813 122.018 120.200 0.008 0.000 2.267 31 E HA 0.488 4.838 4.350 -0.001 0.000 0.248 31 E C -1.336 175.265 176.600 0.002 0.000 0.899 31 E CA -0.253 56.152 56.400 0.009 0.000 0.764 31 E CB 1.473 31.177 29.700 0.007 0.000 1.227 31 E HN 0.557 nan 8.360 nan 0.000 0.421 32 L N 2.288 123.512 121.223 0.003 0.000 2.322 32 L HA 0.573 4.912 4.340 -0.001 0.000 0.281 32 L C -0.205 176.665 176.870 -0.001 0.000 1.014 32 L CA -0.720 54.114 54.840 -0.009 0.000 0.815 32 L CB 1.537 43.580 42.059 -0.026 0.000 1.247 32 L HN 0.458 nan 8.230 nan 0.000 0.421 33 D N 0.806 121.201 120.400 -0.007 0.000 2.712 33 D HA 0.625 5.265 4.640 -0.001 0.000 0.252 33 D C -0.337 175.954 176.300 -0.016 0.000 1.123 33 D CA -0.370 53.628 54.000 -0.003 0.000 1.109 33 D CB 1.509 42.308 40.800 -0.000 0.000 1.313 33 D HN 0.647 nan 8.370 nan 0.000 0.629 34 A N -0.831 121.980 122.820 -0.016 0.000 2.546 34 A HA 0.445 4.765 4.320 -0.001 0.000 0.243 34 A C 1.189 178.755 177.584 -0.031 0.000 1.063 34 A CA 0.914 52.935 52.037 -0.026 0.000 0.757 34 A CB -0.859 18.123 19.000 -0.030 0.000 0.991 34 A HN 1.070 nan 8.150 nan 0.000 0.503 35 G N 2.002 110.779 108.800 -0.038 0.000 2.176 35 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.253 35 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.253 35 G C -0.150 174.724 174.900 -0.043 0.000 0.979 35 G CA 0.303 45.380 45.100 -0.038 0.000 0.641 35 G HN 0.831 nan 8.290 nan 0.000 0.530 36 D N 2.275 122.646 120.400 -0.048 0.000 2.277 36 D HA 0.466 5.106 4.640 -0.001 0.000 0.249 36 D C -1.665 174.582 176.300 -0.088 0.000 1.134 36 D CA -0.811 53.155 54.000 -0.057 0.000 0.863 36 D CB 1.617 42.388 40.800 -0.048 0.000 1.143 36 D HN 0.236 nan 8.370 nan 0.000 0.458 37 P HA 0.138 nan 4.420 nan 0.000 0.275 37 P C 0.888 178.060 177.300 -0.214 0.000 1.228 37 P CA -0.432 62.585 63.100 -0.138 0.000 0.786 37 P CB 1.393 33.034 31.700 -0.098 0.000 0.927 38 L N 1.502 122.492 121.223 -0.389 0.000 2.362 38 L HA -0.148 4.192 4.340 -0.001 0.000 0.219 38 L C 2.464 178.983 176.870 -0.584 0.000 1.134 38 L CA 1.466 55.886 54.840 -0.701 0.000 0.807 38 L CB -0.704 40.498 42.059 -1.429 0.000 0.927 38 L HN 0.464 nan 8.230 nan 0.000 0.447 39 S N -0.185 115.342 115.700 -0.289 0.000 2.442 39 S HA -0.153 4.317 4.470 -0.001 0.000 0.236 39 S C 1.839 176.444 174.600 0.007 0.000 1.007 39 S CA 0.768 58.963 58.200 -0.009 0.000 0.965 39 S CB -0.553 62.654 63.200 0.012 0.000 0.773 39 S HN 0.433 nan 8.310 nan 0.000 0.504 40 L N 0.321 121.516 121.223 -0.046 0.000 2.191 40 L HA -0.022 4.318 4.340 -0.001 0.000 0.212 40 L C 2.426 179.303 176.870 0.011 0.000 1.103 40 L CA 0.873 55.702 54.840 -0.017 0.000 0.769 40 L CB -0.591 41.448 42.059 -0.033 0.000 0.908 40 L HN 0.350 nan 8.230 nan 0.000 0.438 41 L N -0.629 120.609 121.223 0.024 0.000 2.027 41 L HA -0.173 4.167 4.340 -0.001 0.000 0.206 41 L C 2.821 179.754 176.870 0.106 0.000 1.074 41 L CA 1.909 56.797 54.840 0.079 0.000 0.745 41 L CB -0.973 41.171 42.059 0.142 0.000 0.898 41 L HN 0.391 nan 8.230 nan 0.000 0.433 42 T N -4.115 110.536 114.554 0.162 0.000 2.915 42 T HA -0.148 4.202 4.350 -0.001 0.000 0.269 42 T C 1.435 176.172 174.700 0.061 0.000 1.071 42 T CA 1.191 63.358 62.100 0.113 0.000 1.132 42 T CB -0.363 68.589 68.868 0.141 0.000 0.878 42 T HN 0.173 nan 8.240 nan 0.000 0.479 43 D N 1.932 122.364 120.400 0.053 0.000 2.144 43 D HA 0.044 4.683 4.640 -0.001 0.000 0.200 43 D C 2.209 178.522 176.300 0.023 0.000 0.978 43 D CA 1.303 55.321 54.000 0.030 0.000 0.833 43 D CB -0.754 40.058 40.800 0.021 0.000 0.961 43 D HN 0.604 nan 8.370 nan 0.000 0.470 44 G N -0.157 108.658 108.800 0.025 0.000 3.088 44 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.212 44 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.212 44 G C 0.223 175.136 174.900 0.021 0.000 1.173 44 G CA -0.222 44.890 45.100 0.020 0.000 0.779 44 G HN 0.065 nan 8.290 nan 0.000 0.540 45 N N 0.562 119.275 118.700 0.022 0.000 2.740 45 N HA -0.141 4.599 4.740 -0.001 0.000 0.248 45 N C -0.022 175.498 175.510 0.016 0.000 1.062 45 N CA 1.234 54.292 53.050 0.015 0.000 0.704 45 N CB -1.818 36.675 38.487 0.009 0.000 0.968 45 N HN 0.281 nan 8.380 nan 0.000 0.547 46 T N 0.492 115.062 114.554 0.026 0.000 2.902 46 T HA 0.051 4.401 4.350 -0.001 0.000 0.301 46 T C 1.600 176.309 174.700 0.014 0.000 1.012 46 T CA 0.245 62.363 62.100 0.030 0.000 1.151 46 T CB 1.086 69.982 68.868 0.047 0.000 0.946 46 T HN 0.205 nan 8.240 nan 0.000 0.542 47 E N 1.359 121.570 120.200 0.020 0.000 2.290 47 E HA 0.160 4.509 4.350 -0.001 0.000 0.197 47 E C 0.031 176.652 176.600 0.035 0.000 0.948 47 E CA 0.190 56.595 56.400 0.009 0.000 0.895 47 E CB 0.640 30.363 29.700 0.039 0.000 0.865 47 E HN 0.337 nan 8.360 nan 0.000 0.486 48 V N 1.316 121.274 119.914 0.073 0.000 2.789 48 V HA 0.358 4.477 4.120 -0.001 0.000 0.311 48 V C -0.565 175.575 176.094 0.077 0.000 1.073 48 V CA -0.954 61.411 62.300 0.108 0.000 0.921 48 V CB 2.297 34.193 31.823 0.122 0.000 1.009 48 V HN -0.177 nan 8.190 nan 0.000 0.426 49 V N 4.619 124.581 119.914 0.080 0.000 2.604 49 V HA 0.546 4.665 4.120 -0.001 0.000 0.305 49 V C -0.388 175.735 176.094 0.048 0.000 1.043 49 V CA -0.511 61.829 62.300 0.066 0.000 0.888 49 V CB 2.089 33.957 31.823 0.075 0.000 0.995 49 V HN 0.698 nan 8.190 nan 0.000 0.429 50 I N 3.758 124.354 120.570 0.043 0.000 2.336 50 I HA 0.395 4.565 4.170 -0.001 0.000 0.292 50 I C -0.563 175.576 176.117 0.037 0.000 0.991 50 I CA -0.111 61.205 61.300 0.027 0.000 1.227 50 I CB 1.367 39.418 38.000 0.085 0.000 1.366 50 I HN 0.533 nan 8.210 nan 0.000 0.466 51 D N 7.310 127.663 120.400 -0.079 0.000 2.462 51 D HA 0.314 4.953 4.640 -0.001 0.000 0.245 51 D C -1.286 174.864 176.300 -0.250 0.000 1.122 51 D CA -0.291 53.672 54.000 -0.062 0.000 0.864 51 D CB 0.905 41.697 40.800 -0.013 0.000 1.098 51 D HN 0.241 nan 8.370 nan 0.000 0.541 52 F N 2.739 122.703 119.950 0.024 0.000 2.622 52 F HA 0.160 4.687 4.527 -0.001 0.000 0.338 52 F C 1.323 177.140 175.800 0.029 0.000 1.334 52 F CA -0.379 57.631 58.000 0.016 0.000 1.179 52 F CB 1.318 40.303 39.000 -0.026 0.000 1.471 52 F HN 0.234 nan 8.300 nan 0.000 0.576 53 T N -2.890 111.753 114.554 0.149 0.000 3.166 53 T HA 0.318 4.668 4.350 -0.001 0.000 0.182 53 T C -0.323 174.479 174.700 0.171 0.000 0.810 53 T CA -0.040 62.143 62.100 0.137 0.000 1.441 53 T CB 0.612 69.541 68.868 0.101 0.000 2.201 53 T HN 0.289 nan 8.240 nan 0.000 0.414 54 H N 0.493 119.569 119.070 0.010 0.000 3.123 54 H HA 0.289 4.844 4.556 -0.000 0.000 0.346 54 H C -2.713 172.575 175.328 -0.067 0.000 1.138 54 H CA -1.345 54.692 56.048 -0.018 0.000 1.273 54 H CB 2.240 31.993 29.762 -0.014 0.000 1.926 54 H HN 0.045 nan 8.280 nan 0.000 0.524 55 P HA -0.137 nan 4.420 nan 0.000 0.219 55 P C 0.549 177.745 177.300 -0.173 0.000 1.144 55 P CA 1.339 64.202 63.100 -0.394 0.000 0.806 55 P CB 0.411 31.829 31.700 -0.470 0.000 0.771 56 D N -1.593 118.874 120.400 0.111 0.000 2.249 56 D HA -0.062 4.578 4.640 -0.001 0.000 0.205 56 D C 1.800 178.153 176.300 0.088 0.000 0.962 56 D CA 0.976 55.060 54.000 0.141 0.000 0.860 56 D CB -0.269 40.668 40.800 0.229 0.000 0.955 56 D HN 0.174 nan 8.370 nan 0.000 0.505 57 V N -1.579 118.400 119.914 0.108 0.000 3.307 57 V HA 0.107 4.227 4.120 -0.001 0.000 0.253 57 V C 2.154 178.283 176.094 0.059 0.000 1.149 57 V CA 0.127 62.466 62.300 0.064 0.000 1.112 57 V CB -0.138 31.716 31.823 0.052 0.000 0.777 57 V HN -0.010 nan 8.190 nan 0.000 0.464 58 V N 0.809 120.745 119.914 0.038 0.000 2.392 58 V HA -0.219 3.901 4.120 -0.001 0.000 0.249 58 V C 2.547 178.736 176.094 0.159 0.000 1.059 58 V CA 2.724 65.069 62.300 0.075 0.000 1.051 58 V CB -0.136 31.707 31.823 0.033 0.000 0.658 58 V HN 0.482 nan 8.190 nan 0.000 0.455 59 M N 0.007 119.694 119.600 0.146 0.000 2.175 59 M HA 0.005 4.484 4.480 -0.001 0.000 0.264 59 M C 2.318 178.797 176.300 0.299 0.000 1.063 59 M CA 1.780 57.264 55.300 0.306 0.000 1.119 59 M CB -1.969 30.783 32.600 0.254 0.000 1.377 59 M HN 0.468 nan 8.290 nan 0.000 0.415 60 G N 0.962 109.862 108.800 0.168 0.000 2.421 60 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.216 60 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.216 60 G C 1.429 176.372 174.900 0.072 0.000 1.171 60 G CA 0.820 45.977 45.100 0.094 0.000 0.775 60 G HN 0.383 nan 8.290 nan 0.000 0.543 61 N N 0.688 119.440 118.700 0.088 0.000 2.043 61 N HA -0.079 4.661 4.740 -0.001 0.000 0.193 61 N C 2.281 177.873 175.510 0.138 0.000 1.037 61 N CA 0.863 53.971 53.050 0.095 0.000 0.851 61 N CB -0.639 37.900 38.487 0.087 0.000 1.027 61 N HN 0.289 nan 8.380 nan 0.000 0.422 62 L N 1.142 122.465 121.223 0.166 0.000 2.042 62 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 62 L C 2.506 179.357 176.870 -0.033 0.000 1.076 62 L CA 1.363 56.309 54.840 0.176 0.000 0.749 62 L CB -0.421 41.864 42.059 0.377 0.000 0.893 62 L HN 0.317 nan 8.230 nan 0.000 0.432 63 E N 0.133 120.150 120.200 -0.305 0.000 2.038 63 E HA -0.318 4.032 4.350 -0.001 0.000 0.195 63 E C 2.161 178.519 176.600 -0.403 0.000 1.000 63 E CA 1.800 57.685 56.400 -0.858 0.000 0.803 63 E CB -0.310 28.869 29.700 -0.868 0.000 0.750 63 E HN 0.370 nan 8.360 nan 0.000 0.448 64 F N 1.060 120.849 119.950 -0.269 0.000 2.095 64 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 64 F C 1.894 177.610 175.800 -0.140 0.000 1.104 64 F CA 1.571 59.468 58.000 -0.172 0.000 1.232 64 F CB -0.159 38.779 39.000 -0.104 0.000 0.987 64 F HN 0.031 nan 8.300 nan 0.000 0.475 65 L N -0.021 121.218 121.223 0.028 0.000 2.017 65 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 65 L C 2.484 179.256 176.870 -0.163 0.000 1.073 65 L CA 1.522 56.342 54.840 -0.034 0.000 0.745 65 L CB -0.750 41.362 42.059 0.088 0.000 0.894 65 L HN 0.177 nan 8.230 nan 0.000 0.432 66 I N -0.431 120.056 120.570 -0.139 0.000 2.179 66 I HA -0.313 3.857 4.170 -0.001 0.000 0.242 66 I C 2.232 178.231 176.117 -0.198 0.000 1.088 66 I CA 1.274 62.500 61.300 -0.123 0.000 1.357 66 I CB -0.514 37.459 38.000 -0.045 0.000 1.051 66 I HN 0.302 nan 8.210 nan 0.000 0.409 67 D N 0.996 121.218 120.400 -0.296 0.000 2.158 67 D HA -0.184 4.455 4.640 -0.001 0.000 0.197 67 D C 1.427 177.536 176.300 -0.319 0.000 0.995 67 D CA 1.284 55.101 54.000 -0.307 0.000 0.846 67 D CB -0.249 40.331 40.800 -0.367 0.000 0.941 67 D HN 0.420 nan 8.370 nan 0.000 0.456 68 N N -0.478 117.967 118.700 -0.425 0.000 2.268 68 N HA 0.078 4.817 4.740 -0.001 0.000 0.204 68 N C 1.019 176.374 175.510 -0.258 0.000 1.124 68 N CA 0.448 53.265 53.050 -0.388 0.000 0.838 68 N CB 1.321 39.447 38.487 -0.602 0.000 0.994 68 N HN 0.140 nan 8.380 nan 0.000 0.489 69 G N 1.592 110.258 108.800 -0.222 0.000 2.187 69 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.261 69 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.261 69 G C 0.095 174.815 174.900 -0.301 0.000 1.000 69 G CA 0.021 44.996 45.100 -0.207 0.000 0.718 69 G HN 0.365 nan 8.290 nan 0.000 0.519 70 I N 2.011 122.435 120.570 -0.243 0.000 2.352 70 I HA 0.259 4.429 4.170 -0.001 0.000 0.290 70 I C 0.845 176.868 176.117 -0.157 0.000 1.036 70 I CA -1.087 60.084 61.300 -0.216 0.000 1.336 70 I CB 0.529 38.484 38.000 -0.075 0.000 1.407 70 I HN 0.054 nan 8.210 nan 0.000 0.497 71 H N 4.900 123.978 119.070 0.013 0.000 2.771 71 H HA 0.440 4.995 4.556 -0.001 0.000 0.364 71 H C -0.041 175.305 175.328 0.030 0.000 1.133 71 H CA -0.360 55.700 56.048 0.020 0.000 1.423 71 H CB 1.028 30.801 29.762 0.017 0.000 1.425 71 H HN 0.684 nan 8.280 nan 0.000 0.606 72 A N 2.644 125.567 122.820 0.172 0.000 2.343 72 A HA 0.487 4.806 4.320 -0.001 0.000 0.308 72 A C -0.737 176.895 177.584 0.080 0.000 1.092 72 A CA -0.660 51.441 52.037 0.107 0.000 0.751 72 A CB 1.086 20.147 19.000 0.101 0.000 1.203 72 A HN 0.407 nan 8.150 nan 0.000 0.452 73 V N 3.365 123.308 119.914 0.049 0.000 2.334 73 V HA 0.431 4.551 4.120 -0.001 0.000 0.281 73 V C -0.487 175.577 176.094 -0.050 0.000 1.016 73 V CA -0.426 61.892 62.300 0.031 0.000 0.832 73 V CB 1.216 33.031 31.823 -0.013 0.000 0.999 73 V HN 0.636 nan 8.190 nan 0.000 0.439 74 V N 3.999 123.926 119.914 0.022 0.000 2.378 74 V HA 0.556 4.675 4.120 -0.001 0.000 0.288 74 V C 1.041 177.129 176.094 -0.009 0.000 1.016 74 V CA 0.139 62.402 62.300 -0.062 0.000 0.840 74 V CB 1.254 33.099 31.823 0.037 0.000 0.994 74 V HN 0.836 nan 8.190 nan 0.000 0.431 75 G N 2.559 111.060 108.800 -0.498 0.000 2.656 75 G HA2 0.015 3.975 3.960 -0.001 0.000 0.211 75 G HA3 0.015 3.975 3.960 -0.001 0.000 0.211 75 G C 0.701 175.499 174.900 -0.171 0.000 1.137 75 G CA 0.165 45.031 45.100 -0.389 0.000 0.802 75 G HN 0.597 nan 8.290 nan 0.000 0.527 76 T N 2.258 116.687 114.554 -0.209 0.000 2.872 76 T HA 0.250 4.600 4.350 -0.001 0.000 0.292 76 T C 1.088 175.869 174.700 0.135 0.000 1.036 76 T CA 1.008 63.116 62.100 0.015 0.000 1.136 76 T CB 0.665 69.548 68.868 0.026 0.000 1.052 76 T HN 0.463 nan 8.240 nan 0.000 0.512 77 T N -0.121 114.455 114.554 0.036 0.000 2.920 77 T HA 0.625 4.975 4.350 -0.001 0.000 0.292 77 T C 1.419 176.024 174.700 -0.158 0.000 1.093 77 T CA -0.208 61.920 62.100 0.048 0.000 0.944 77 T CB 0.687 69.570 68.868 0.025 0.000 1.605 77 T HN 1.234 nan 8.240 nan 0.000 0.590 78 G N -0.416 108.296 108.800 -0.146 0.000 2.143 78 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.249 78 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.249 78 G C -0.109 174.564 174.900 -0.380 0.000 0.981 78 G CA -0.242 44.697 45.100 -0.269 0.000 0.665 78 G HN 0.637 nan 8.290 nan 0.000 0.528 79 F N 1.835 121.653 119.950 -0.220 0.000 2.399 79 F HA 0.561 5.088 4.527 -0.001 0.000 0.342 79 F C 1.322 176.801 175.800 -0.535 0.000 1.106 79 F CA 0.770 58.507 58.000 -0.440 0.000 1.196 79 F CB 1.406 40.047 39.000 -0.599 0.000 1.163 79 F HN 0.208 nan 8.300 nan 0.000 0.547 80 T N -0.643 113.665 114.554 -0.409 0.000 2.930 80 T HA 0.621 4.971 4.350 -0.001 0.000 0.290 80 T C 0.827 175.312 174.700 -0.358 0.000 1.052 80 T CA -0.430 61.487 62.100 -0.305 0.000 1.017 80 T CB 1.641 70.404 68.868 -0.175 0.000 1.137 80 T HN 0.623 nan 8.240 nan 0.000 0.511 81 A N 0.820 123.583 122.820 -0.096 0.000 1.927 81 A HA -0.178 4.141 4.320 -0.001 0.000 0.220 81 A C 2.054 179.649 177.584 0.018 0.000 1.185 81 A CA 2.355 54.430 52.037 0.063 0.000 0.639 81 A CB -1.252 17.786 19.000 0.063 0.000 0.820 81 A HN 0.959 nan 8.150 nan 0.000 0.451 82 E N -0.555 119.617 120.200 -0.048 0.000 2.058 82 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 82 E C 2.277 178.827 176.600 -0.084 0.000 0.997 82 E CA 1.495 57.859 56.400 -0.060 0.000 0.801 82 E CB -0.214 29.443 29.700 -0.071 0.000 0.746 82 E HN 0.598 nan 8.360 nan 0.000 0.450 83 R N -0.509 119.915 120.500 -0.126 0.000 2.092 83 R HA -0.087 4.252 4.340 -0.001 0.000 0.231 83 R C 2.020 178.324 176.300 0.007 0.000 1.119 83 R CA 1.069 57.117 56.100 -0.087 0.000 0.970 83 R CB -0.276 29.987 30.300 -0.060 0.000 0.864 83 R HN 0.165 nan 8.270 nan 0.000 0.440 84 F N 1.292 121.270 119.950 0.047 0.000 2.171 84 F HA -0.159 4.367 4.527 -0.001 0.000 0.300 84 F C 2.373 178.133 175.800 -0.067 0.000 1.090 84 F CA 1.174 59.157 58.000 -0.028 0.000 1.293 84 F CB -0.651 38.325 39.000 -0.039 0.000 1.013 84 F HN 0.034 nan 8.300 nan 0.000 0.486 85 Q N -0.622 119.241 119.800 0.106 0.000 2.123 85 Q HA -0.227 4.113 4.340 -0.001 0.000 0.199 85 Q C 2.190 178.128 176.000 -0.103 0.000 0.966 85 Q CA 1.291 57.096 55.803 0.004 0.000 0.845 85 Q CB -0.223 28.510 28.738 -0.009 0.000 0.907 85 Q HN 0.316 nan 8.270 nan 0.000 0.439 86 Q N 0.516 120.201 119.800 -0.193 0.000 2.020 86 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 86 Q C 1.930 177.586 176.000 -0.574 0.000 0.982 86 Q CA 1.725 57.247 55.803 -0.469 0.000 0.838 86 Q CB -0.336 28.048 28.738 -0.591 0.000 0.899 86 Q HN 0.203 nan 8.270 nan 0.000 0.423 87 V N 1.177 120.931 119.914 -0.267 0.000 2.392 87 V HA -0.259 3.861 4.120 -0.001 0.000 0.249 87 V C 2.209 178.346 176.094 0.072 0.000 1.059 87 V CA 2.282 64.596 62.300 0.024 0.000 1.051 87 V CB -0.637 31.282 31.823 0.161 0.000 0.658 87 V HN 0.449 nan 8.190 nan 0.000 0.455 88 E N -0.344 119.864 120.200 0.013 0.000 2.106 88 E HA -0.180 4.170 4.350 -0.001 0.000 0.192 88 E C 2.446 179.060 176.600 0.024 0.000 0.984 88 E CA 1.371 57.785 56.400 0.023 0.000 0.806 88 E CB -0.173 29.530 29.700 0.005 0.000 0.750 88 E HN 0.555 nan 8.360 nan 0.000 0.458 89 S N 0.035 115.714 115.700 -0.036 0.000 2.355 89 S HA -0.138 4.331 4.470 -0.001 0.000 0.222 89 S C 1.593 176.254 174.600 0.101 0.000 1.031 89 S CA 0.801 58.988 58.200 -0.021 0.000 0.993 89 S CB -0.209 62.923 63.200 -0.114 0.000 0.859 89 S HN 0.372 nan 8.310 nan 0.000 0.453 90 W N 1.596 122.915 121.300 0.031 0.000 2.342 90 W HA 0.028 4.688 4.660 -0.000 0.000 0.297 90 W C 2.040 178.569 176.519 0.017 0.000 1.213 90 W CA 0.284 57.644 57.345 0.025 0.000 1.251 90 W CB -1.259 28.221 29.460 0.034 0.000 1.136 90 W HN 0.356 nan 8.180 nan 0.000 0.526 91 L N -0.514 120.856 121.223 0.244 0.000 2.362 91 L HA -0.166 4.174 4.340 -0.001 0.000 0.219 91 L C 2.134 179.060 176.870 0.094 0.000 1.134 91 L CA 0.345 55.271 54.840 0.143 0.000 0.807 91 L CB -0.697 41.428 42.059 0.110 0.000 0.927 91 L HN -0.251 nan 8.230 nan 0.000 0.447 92 V N -0.052 119.916 119.914 0.090 0.000 2.427 92 V HA -0.271 3.849 4.120 -0.001 0.000 0.248 92 V C 2.703 178.832 176.094 0.059 0.000 1.051 92 V CA 1.747 64.085 62.300 0.062 0.000 1.048 92 V CB -0.806 31.049 31.823 0.052 0.000 0.666 92 V HN 0.501 nan 8.190 nan 0.000 0.456 93 A N -0.976 121.891 122.820 0.078 0.000 2.015 93 A HA -0.095 4.225 4.320 -0.001 0.000 0.219 93 A C 1.440 179.043 177.584 0.031 0.000 1.163 93 A CA 1.254 53.323 52.037 0.054 0.000 0.646 93 A CB -0.064 18.974 19.000 0.064 0.000 0.806 93 A HN 0.422 nan 8.150 nan 0.000 0.448 94 K N -0.356 120.068 120.400 0.040 0.000 2.842 94 K HA 0.224 4.544 4.320 -0.001 0.000 0.176 94 K C -2.521 174.101 176.600 0.036 0.000 1.080 94 K CA -1.560 54.740 56.287 0.021 0.000 0.954 94 K CB 1.267 33.766 32.500 -0.001 0.000 1.203 94 K HN 0.206 nan 8.250 nan 0.000 0.611 95 P HA -0.175 nan 4.420 nan 0.000 0.229 95 P C 0.292 177.617 177.300 0.042 0.000 1.150 95 P CA 1.143 64.264 63.100 0.035 0.000 0.765 95 P CB -0.024 31.690 31.700 0.025 0.000 0.783 96 N N -1.451 117.274 118.700 0.042 0.000 2.446 96 N HA -0.023 4.717 4.740 -0.001 0.000 0.179 96 N C 0.203 175.789 175.510 0.125 0.000 1.054 96 N CA 0.463 53.548 53.050 0.059 0.000 0.905 96 N CB -0.629 37.873 38.487 0.025 0.000 0.973 96 N HN -0.075 nan 8.380 nan 0.000 0.448 97 T N 0.124 114.745 114.554 0.112 0.000 2.824 97 T HA 0.453 4.803 4.350 -0.001 0.000 0.280 97 T C -0.526 174.298 174.700 0.206 0.000 0.995 97 T CA -0.676 61.531 62.100 0.178 0.000 1.009 97 T CB 1.631 70.532 68.868 0.054 0.000 0.955 97 T HN -0.037 nan 8.240 nan 0.000 0.452 98 S N 1.783 117.684 115.700 0.335 0.000 2.472 98 S HA 0.679 5.149 4.470 -0.001 0.000 0.303 98 S C -0.527 174.152 174.600 0.131 0.000 1.099 98 S CA -0.716 57.554 58.200 0.116 0.000 1.077 98 S CB 1.359 64.508 63.200 -0.086 0.000 1.031 98 S HN 0.482 nan 8.310 nan 0.000 0.487 99 V N 3.715 123.668 119.914 0.065 0.000 2.604 99 V HA 0.554 4.673 4.120 -0.001 0.000 0.305 99 V C -0.691 175.403 176.094 0.000 0.000 1.043 99 V CA -0.694 61.638 62.300 0.053 0.000 0.888 99 V CB 1.746 33.607 31.823 0.064 0.000 0.995 99 V HN 0.786 nan 8.190 nan 0.000 0.429 100 L N 5.870 127.100 121.223 0.012 0.000 2.349 100 L HA 0.682 5.021 4.340 -0.001 0.000 0.278 100 L C -1.140 175.730 176.870 -0.000 0.000 0.996 100 L CA -0.254 54.583 54.840 -0.006 0.000 0.825 100 L CB 1.314 43.400 42.059 0.044 0.000 1.243 100 L HN 0.576 nan 8.230 nan 0.000 0.412 101 I N 5.057 125.563 120.570 -0.107 0.000 2.389 101 I HA 0.666 4.836 4.170 -0.001 0.000 0.288 101 I C -0.311 175.698 176.117 -0.181 0.000 0.999 101 I CA -0.426 60.783 61.300 -0.151 0.000 1.129 101 I CB 1.896 39.697 38.000 -0.332 0.000 1.288 101 I HN 0.669 nan 8.210 nan 0.000 0.444 102 A N 8.101 130.790 122.820 -0.219 0.000 2.374 102 A HA 0.714 5.033 4.320 -0.001 0.000 0.305 102 A C -2.209 175.201 177.584 -0.291 0.000 1.053 102 A CA -1.303 50.454 52.037 -0.466 0.000 0.726 102 A CB 1.311 19.609 19.000 -1.170 0.000 1.229 102 A HN 0.515 nan 8.150 nan 0.000 0.431 103 P HA -0.013 nan 4.420 nan 0.000 0.229 103 P C -0.148 177.143 177.300 -0.016 0.000 1.160 103 P CA 0.877 63.964 63.100 -0.021 0.000 0.777 103 P CB 0.275 31.984 31.700 0.014 0.000 0.814 104 N N -0.934 117.698 118.700 -0.113 0.000 2.578 104 N HA 0.147 4.887 4.740 -0.001 0.000 0.282 104 N C -0.866 174.610 175.510 -0.057 0.000 1.119 104 N CA -0.445 52.617 53.050 0.020 0.000 0.948 104 N CB 0.551 39.073 38.487 0.059 0.000 1.546 104 N HN -0.269 nan 8.380 nan 0.000 0.525 105 F N 0.880 120.985 119.950 0.258 0.000 2.695 105 F HA 0.386 4.913 4.527 -0.000 0.000 0.303 105 F C 1.477 177.456 175.800 0.297 0.000 1.091 105 F CA -0.149 58.014 58.000 0.271 0.000 1.300 105 F CB 0.600 39.797 39.000 0.329 0.000 1.071 105 F HN 0.482 nan 8.300 nan 0.000 0.578 106 A N 0.955 124.064 122.820 0.482 0.000 2.395 106 A HA 0.240 4.560 4.320 -0.001 0.000 0.286 106 A C 1.373 178.998 177.584 0.068 0.000 1.193 106 A CA -0.178 51.994 52.037 0.224 0.000 0.852 106 A CB -0.437 18.630 19.000 0.112 0.000 1.118 106 A HN 0.459 nan 8.150 nan 0.000 0.524 107 I N 2.792 123.400 120.570 0.063 0.000 2.264 107 I HA -0.251 3.919 4.170 -0.001 0.000 0.248 107 I C 2.498 178.562 176.117 -0.088 0.000 1.111 107 I CA 1.773 63.072 61.300 -0.001 0.000 1.382 107 I CB -0.159 37.857 38.000 0.027 0.000 1.060 107 I HN 0.730 nan 8.210 nan 0.000 0.418 108 G N 0.057 108.801 108.800 -0.094 0.000 2.448 108 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.218 108 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.218 108 G C 1.807 176.416 174.900 -0.485 0.000 1.135 108 G CA 0.696 45.700 45.100 -0.160 0.000 0.784 108 G HN 0.485 nan 8.290 nan 0.000 0.543 109 A N 0.162 122.592 122.820 -0.650 0.000 1.898 109 A HA 0.214 4.534 4.320 -0.001 0.000 0.214 109 A C 2.534 179.951 177.584 -0.279 0.000 1.183 109 A CA 1.415 53.080 52.037 -0.620 0.000 0.622 109 A CB -0.413 18.372 19.000 -0.359 0.000 0.824 109 A HN 0.189 nan 8.150 nan 0.000 0.444 110 V N 0.324 120.117 119.914 -0.202 0.000 2.358 110 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 110 V C 2.567 178.523 176.094 -0.230 0.000 1.047 110 V CA 1.871 64.075 62.300 -0.159 0.000 1.035 110 V CB -0.834 30.914 31.823 -0.124 0.000 0.658 110 V HN 0.555 nan 8.190 nan 0.000 0.452 111 L N 0.865 121.892 121.223 -0.327 0.000 2.012 111 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 111 L C 2.778 179.128 176.870 -0.868 0.000 1.073 111 L CA 2.120 56.569 54.840 -0.652 0.000 0.748 111 L CB -0.849 40.864 42.059 -0.576 0.000 0.891 111 L HN 0.563 nan 8.230 nan 0.000 0.431 112 S N -1.050 114.388 115.700 -0.437 0.000 2.382 112 S HA -0.224 4.245 4.470 -0.001 0.000 0.228 112 S C 2.042 176.608 174.600 -0.056 0.000 1.027 112 S CA 1.037 59.137 58.200 -0.167 0.000 0.991 112 S CB -0.382 62.819 63.200 0.001 0.000 0.823 112 S HN 0.263 nan 8.310 nan 0.000 0.469 113 M N 1.165 120.720 119.600 -0.076 0.000 2.175 113 M HA -0.074 4.406 4.480 -0.001 0.000 0.264 113 M C 2.205 178.529 176.300 0.040 0.000 1.063 113 M CA 1.956 57.262 55.300 0.011 0.000 1.119 113 M CB -0.983 31.618 32.600 0.000 0.000 1.377 113 M HN 0.592 nan 8.290 nan 0.000 0.415 114 H N -0.012 118.982 119.070 -0.126 0.000 2.321 114 H HA -0.122 4.434 4.556 -0.001 0.000 0.300 114 H C 1.732 177.138 175.328 0.132 0.000 1.087 114 H CA 2.273 58.287 56.048 -0.058 0.000 1.319 114 H CB -0.511 29.159 29.762 -0.155 0.000 1.379 114 H HN 0.361 nan 8.280 nan 0.000 0.501 115 F N 0.082 120.038 119.950 0.009 0.000 2.126 115 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 115 F C 2.886 178.694 175.800 0.013 0.000 1.096 115 F CA 0.218 58.212 58.000 -0.011 0.000 1.255 115 F CB -0.459 38.596 39.000 0.093 0.000 0.997 115 F HN 0.368 nan 8.300 nan 0.000 0.479 116 A N 0.657 123.659 122.820 0.303 0.000 1.883 116 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 116 A C 2.121 179.811 177.584 0.177 0.000 1.186 116 A CA 1.815 54.079 52.037 0.377 0.000 0.624 116 A CB -0.673 18.552 19.000 0.375 0.000 0.822 116 A HN 0.312 nan 8.150 nan 0.000 0.444 117 K N -0.638 119.810 120.400 0.080 0.000 2.063 117 K HA -0.199 4.120 4.320 -0.001 0.000 0.208 117 K C 2.394 178.958 176.600 -0.061 0.000 1.048 117 K CA 1.724 58.017 56.287 0.009 0.000 0.928 117 K CB -0.242 32.250 32.500 -0.014 0.000 0.713 117 K HN 0.613 nan 8.250 nan 0.000 0.442 118 Q N -0.005 119.738 119.800 -0.095 0.000 2.050 118 Q HA -0.131 4.209 4.340 -0.001 0.000 0.202 118 Q C 2.214 178.222 176.000 0.013 0.000 0.980 118 Q CA 1.543 57.315 55.803 -0.052 0.000 0.840 118 Q CB -0.148 28.547 28.738 -0.073 0.000 0.898 118 Q HN 0.354 nan 8.270 nan 0.000 0.424 119 A N 0.875 123.638 122.820 -0.095 0.000 1.968 119 A HA -0.003 4.316 4.320 -0.001 0.000 0.217 119 A C 2.284 179.628 177.584 -0.401 0.000 1.169 119 A CA 1.209 53.132 52.037 -0.191 0.000 0.638 119 A CB -0.594 18.120 19.000 -0.476 0.000 0.812 119 A HN 0.387 nan 8.150 nan 0.000 0.446 120 A N 0.682 123.200 122.820 -0.504 0.000 1.986 120 A HA -0.244 4.076 4.320 -0.001 0.000 0.220 120 A C 2.143 179.648 177.584 -0.131 0.000 1.171 120 A CA 1.700 53.604 52.037 -0.221 0.000 0.640 120 A CB -0.535 18.497 19.000 0.053 0.000 0.811 120 A HN 0.625 nan 8.150 nan 0.000 0.451 121 R N -1.984 118.338 120.500 -0.296 0.000 2.237 121 R HA -0.016 4.323 4.340 -0.001 0.000 0.219 121 R C 0.671 176.596 176.300 -0.625 0.000 1.080 121 R CA 1.272 57.054 56.100 -0.530 0.000 0.995 121 R CB -0.305 29.466 30.300 -0.883 0.000 0.875 121 R HN 0.618 nan 8.270 nan 0.000 0.462 122 F N -1.044 118.794 119.950 -0.187 0.000 2.682 122 F HA 0.310 4.836 4.527 -0.001 0.000 0.308 122 F C 0.044 175.448 175.800 -0.660 0.000 1.093 122 F CA -0.529 57.227 58.000 -0.408 0.000 1.244 122 F CB 0.625 39.307 39.000 -0.530 0.000 1.052 122 F HN -0.205 nan 8.300 nan 0.000 0.573 123 F N -0.421 119.576 119.950 0.079 0.000 2.603 123 F HA 0.317 4.844 4.527 -0.001 0.000 0.317 123 F C 0.850 176.710 175.800 0.099 0.000 1.066 123 F CA -1.100 56.968 58.000 0.112 0.000 0.941 123 F CB 1.006 40.113 39.000 0.179 0.000 1.291 123 F HN -0.315 nan 8.300 nan 0.000 0.472 124 D N 0.118 120.698 120.400 0.300 0.000 2.117 124 D HA -0.035 4.605 4.640 -0.001 0.000 0.198 124 D C 0.169 176.582 176.300 0.187 0.000 0.982 124 D CA 1.397 55.509 54.000 0.187 0.000 0.828 124 D CB 0.093 40.980 40.800 0.145 0.000 0.967 124 D HN 0.217 nan 8.370 nan 0.000 0.464 125 S N -0.767 115.069 115.700 0.226 0.000 2.503 125 S HA 0.770 5.240 4.470 -0.001 0.000 0.301 125 S C -0.585 174.135 174.600 0.201 0.000 1.087 125 S CA -0.794 57.504 58.200 0.163 0.000 1.042 125 S CB 2.477 65.736 63.200 0.099 0.000 1.043 125 S HN 0.209 nan 8.310 nan 0.000 0.489 126 A N 2.582 125.479 122.820 0.127 0.000 2.398 126 A HA 0.785 5.105 4.320 -0.001 0.000 0.301 126 A C -0.815 176.726 177.584 -0.073 0.000 1.041 126 A CA -0.702 51.338 52.037 0.004 0.000 0.711 126 A CB 1.202 20.319 19.000 0.195 0.000 1.240 126 A HN 0.739 nan 8.150 nan 0.000 0.420 127 E N 0.474 120.565 120.200 -0.181 0.000 2.416 127 E HA 0.619 4.969 4.350 -0.001 0.000 0.273 127 E C -1.509 175.021 176.600 -0.117 0.000 0.935 127 E CA -0.931 55.420 56.400 -0.081 0.000 0.784 127 E CB 2.603 32.317 29.700 0.024 0.000 1.301 127 E HN 0.374 nan 8.360 nan 0.000 0.454 128 V N 2.208 122.104 119.914 -0.029 0.000 2.540 128 V HA 0.490 4.610 4.120 -0.001 0.000 0.302 128 V C -0.478 175.666 176.094 0.083 0.000 1.035 128 V CA -0.599 61.695 62.300 -0.010 0.000 0.873 128 V CB 1.463 33.279 31.823 -0.011 0.000 0.992 128 V HN 0.500 nan 8.190 nan 0.000 0.428 129 I N 4.555 125.171 120.570 0.076 0.000 2.436 129 I HA 0.591 4.761 4.170 -0.001 0.000 0.289 129 I C -0.528 175.644 176.117 0.090 0.000 1.010 129 I CA -0.533 60.832 61.300 0.108 0.000 1.098 129 I CB 2.156 40.190 38.000 0.056 0.000 1.266 129 I HN 0.820 nan 8.210 nan 0.000 0.434 130 E N 6.809 127.080 120.200 0.118 0.000 2.312 130 E HA 0.829 5.179 4.350 -0.001 0.000 0.267 130 E C -1.631 175.062 176.600 0.155 0.000 0.894 130 E CA -0.818 55.671 56.400 0.148 0.000 0.773 130 E CB 2.221 32.059 29.700 0.230 0.000 1.241 130 E HN 0.364 nan 8.360 nan 0.000 0.432 131 L N 1.930 123.218 121.223 0.109 0.000 2.439 131 L HA 0.558 4.897 4.340 -0.001 0.000 0.270 131 L C -1.025 175.835 176.870 -0.017 0.000 0.972 131 L CA -0.491 54.392 54.840 0.071 0.000 0.836 131 L CB 1.690 43.738 42.059 -0.018 0.000 1.255 131 L HN 0.640 nan 8.230 nan 0.000 0.404 132 H N -1.205 117.909 119.070 0.073 0.000 2.907 132 H HA 0.552 5.108 4.556 -0.001 0.000 0.361 132 H C -0.677 174.651 175.328 -0.000 0.000 1.194 132 H CA -0.906 55.163 56.048 0.035 0.000 1.152 132 H CB 1.274 30.951 29.762 -0.141 0.000 1.867 132 H HN 0.725 nan 8.280 nan 0.000 0.561 133 H N -0.039 119.174 119.070 0.238 0.000 2.913 133 H HA 0.070 4.626 4.556 -0.000 0.000 0.365 133 H C -2.070 173.338 175.328 0.134 0.000 1.155 133 H CA -1.541 54.614 56.048 0.178 0.000 1.417 133 H CB 0.234 30.127 29.762 0.217 0.000 1.386 133 H HN 0.375 nan 8.280 nan 0.000 0.614 134 P HA -0.003 nan 4.420 nan 0.000 0.255 134 P C -0.194 177.002 177.300 -0.173 0.000 1.357 134 P CA 0.640 63.688 63.100 -0.087 0.000 0.839 134 P CB 0.090 31.711 31.700 -0.133 0.000 1.356 135 H N -1.247 117.981 119.070 0.265 0.000 2.542 135 H HA 0.233 4.789 4.556 -0.000 0.000 0.283 135 H C 0.599 176.035 175.328 0.179 0.000 1.059 135 H CA -0.359 55.834 56.048 0.242 0.000 1.162 135 H CB 0.816 30.740 29.762 0.270 0.000 1.539 135 H HN 0.186 nan 8.280 nan 0.000 0.543 136 K N 1.267 121.659 120.400 -0.013 0.000 2.322 136 K HA 0.293 4.613 4.320 -0.001 0.000 0.283 136 K C 0.873 177.452 176.600 -0.036 0.000 1.042 136 K CA -0.032 56.194 56.287 -0.101 0.000 0.958 136 K CB 1.150 33.423 32.500 -0.379 0.000 0.984 136 K HN 0.119 nan 8.250 nan 0.000 0.473 137 A N 3.810 126.630 122.820 -0.001 0.000 1.930 137 A HA -0.053 4.267 4.320 -0.001 0.000 0.215 137 A C 0.125 177.692 177.584 -0.028 0.000 1.176 137 A CA 1.089 53.127 52.037 0.001 0.000 0.632 137 A CB -0.113 18.901 19.000 0.023 0.000 0.819 137 A HN 0.859 nan 8.150 nan 0.000 0.445 138 D N -0.785 119.581 120.400 -0.056 0.000 2.256 138 D HA 0.589 5.228 4.640 -0.001 0.000 0.246 138 D C -0.726 175.523 176.300 -0.086 0.000 1.042 138 D CA -0.120 53.844 54.000 -0.059 0.000 0.841 138 D CB 1.688 42.459 40.800 -0.047 0.000 1.223 138 D HN 0.190 nan 8.370 nan 0.000 0.470 139 A N 2.945 125.731 122.820 -0.056 0.000 2.375 139 A HA 0.628 4.948 4.320 -0.001 0.000 0.295 139 A C -2.430 175.135 177.584 -0.032 0.000 1.066 139 A CA -1.047 50.962 52.037 -0.048 0.000 0.722 139 A CB 1.073 20.054 19.000 -0.032 0.000 1.206 139 A HN 0.575 nan 8.150 nan 0.000 0.435 140 P HA 0.374 nan 4.420 nan 0.000 0.275 140 P C 0.426 177.697 177.300 -0.048 0.000 1.266 140 P CA -0.197 62.888 63.100 -0.025 0.000 0.793 140 P CB 0.611 32.307 31.700 -0.007 0.000 1.074 141 S N -1.171 114.490 115.700 -0.066 0.000 2.580 141 S HA 0.132 4.602 4.470 -0.001 0.000 0.266 141 S C 1.676 176.268 174.600 -0.012 0.000 1.354 141 S CA 0.065 58.210 58.200 -0.091 0.000 1.008 141 S CB -0.127 63.021 63.200 -0.086 0.000 0.898 141 S HN 0.670 nan 8.310 nan 0.000 0.555 142 G N 0.890 109.690 108.800 0.000 0.000 2.446 142 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.217 142 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.217 142 G C 1.303 176.234 174.900 0.050 0.000 1.168 142 G CA 1.270 46.386 45.100 0.027 0.000 0.771 142 G HN 0.778 nan 8.290 nan 0.000 0.551 143 T N 1.588 116.191 114.554 0.081 0.000 2.746 143 T HA 0.008 4.357 4.350 -0.001 0.000 0.267 143 T C 2.772 177.523 174.700 0.086 0.000 1.039 143 T CA 1.577 63.736 62.100 0.099 0.000 1.142 143 T CB -0.328 68.629 68.868 0.149 0.000 0.866 143 T HN 0.394 nan 8.240 nan 0.000 0.444 144 A N 1.323 124.195 122.820 0.087 0.000 1.897 144 A HA 0.284 4.604 4.320 -0.001 0.000 0.215 144 A C 2.652 180.261 177.584 0.042 0.000 1.181 144 A CA 1.601 53.682 52.037 0.073 0.000 0.620 144 A CB -1.056 17.993 19.000 0.082 0.000 0.821 144 A HN 0.492 nan 8.150 nan 0.000 0.443 145 A N -0.255 122.584 122.820 0.031 0.000 1.877 145 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 145 A C 2.259 179.859 177.584 0.026 0.000 1.186 145 A CA 1.747 53.795 52.037 0.019 0.000 0.620 145 A CB -0.509 18.497 19.000 0.010 0.000 0.822 145 A HN 0.526 nan 8.150 nan 0.000 0.443 146 R N -0.884 119.637 120.500 0.035 0.000 2.081 146 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 146 R C 2.189 178.514 176.300 0.042 0.000 1.131 146 R CA 2.005 58.127 56.100 0.037 0.000 0.960 146 R CB -0.520 29.805 30.300 0.042 0.000 0.856 146 R HN 0.534 nan 8.270 nan 0.000 0.436 147 T N 0.484 115.067 114.554 0.049 0.000 2.708 147 T HA -0.126 4.224 4.350 -0.001 0.000 0.266 147 T C 1.825 176.559 174.700 0.057 0.000 1.037 147 T CA 1.387 63.522 62.100 0.057 0.000 1.146 147 T CB -0.329 68.577 68.868 0.063 0.000 0.865 147 T HN 0.439 nan 8.240 nan 0.000 0.435 148 A N 1.760 124.604 122.820 0.040 0.000 1.902 148 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 148 A C 2.210 179.815 177.584 0.035 0.000 1.181 148 A CA 2.161 54.216 52.037 0.031 0.000 0.623 148 A CB -0.588 18.417 19.000 0.008 0.000 0.818 148 A HN 0.563 nan 8.150 nan 0.000 0.443 149 K N -0.263 120.155 120.400 0.031 0.000 2.057 149 K HA -0.046 4.274 4.320 -0.001 0.000 0.207 149 K C 1.776 178.397 176.600 0.035 0.000 1.049 149 K CA 1.479 57.783 56.287 0.028 0.000 0.931 149 K CB -0.339 32.176 32.500 0.024 0.000 0.714 149 K HN 0.435 nan 8.250 nan 0.000 0.440 150 L N 0.670 121.919 121.223 0.043 0.000 2.109 150 L HA -0.084 4.255 4.340 -0.001 0.000 0.207 150 L C 2.362 179.268 176.870 0.060 0.000 1.086 150 L CA 0.785 55.652 54.840 0.046 0.000 0.760 150 L CB -0.236 41.852 42.059 0.049 0.000 0.910 150 L HN 0.208 nan 8.230 nan 0.000 0.437 151 I N -0.139 120.482 120.570 0.085 0.000 2.179 151 I HA -0.284 3.886 4.170 -0.001 0.000 0.242 151 I C 2.818 178.987 176.117 0.087 0.000 1.088 151 I CA 1.166 62.540 61.300 0.124 0.000 1.357 151 I CB -0.473 37.636 38.000 0.182 0.000 1.051 151 I HN 0.187 nan 8.210 nan 0.000 0.409 152 A N 0.255 123.112 122.820 0.062 0.000 1.892 152 A HA -0.317 4.003 4.320 -0.001 0.000 0.218 152 A C 2.317 179.916 177.584 0.026 0.000 1.188 152 A CA 2.278 54.339 52.037 0.041 0.000 0.631 152 A CB -0.754 18.263 19.000 0.029 0.000 0.822 152 A HN 0.519 nan 8.150 nan 0.000 0.447 153 E N -0.495 119.719 120.200 0.023 0.000 2.106 153 E HA -0.078 4.272 4.350 -0.001 0.000 0.192 153 E C 2.071 178.671 176.600 -0.001 0.000 0.984 153 E CA 0.847 57.253 56.400 0.011 0.000 0.806 153 E CB -0.226 29.482 29.700 0.013 0.000 0.750 153 E HN 0.570 nan 8.360 nan 0.000 0.458 154 A N 0.793 123.614 122.820 0.002 0.000 2.067 154 A HA -0.092 4.228 4.320 -0.001 0.000 0.219 154 A C 1.847 179.403 177.584 -0.047 0.000 1.158 154 A CA 0.926 52.947 52.037 -0.028 0.000 0.661 154 A CB -0.178 18.807 19.000 -0.024 0.000 0.801 154 A HN 0.129 nan 8.150 nan 0.000 0.452 155 R N -0.381 120.111 120.500 -0.015 0.000 2.427 155 R HA 0.148 4.488 4.340 -0.001 0.000 0.262 155 R C -0.322 175.969 176.300 -0.015 0.000 0.943 155 R CA -0.199 55.892 56.100 -0.015 0.000 1.081 155 R CB 0.201 30.518 30.300 0.029 0.000 1.166 155 R HN 0.282 nan 8.270 nan 0.000 0.534 156 K N 0.682 121.072 120.400 -0.018 0.000 2.447 156 K HA 0.070 4.389 4.320 -0.001 0.000 0.281 156 K C 0.922 177.505 176.600 -0.027 0.000 1.031 156 K CA 0.992 57.269 56.287 -0.016 0.000 1.019 156 K CB 0.642 33.133 32.500 -0.015 0.000 0.918 156 K HN 0.345 nan 8.250 nan 0.000 0.476 157 G N 2.235 111.022 108.800 -0.021 0.000 2.175 157 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.244 157 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.244 157 G C -0.051 174.832 174.900 -0.029 0.000 0.982 157 G CA -0.293 44.791 45.100 -0.026 0.000 0.641 157 G HN 0.428 nan 8.290 nan 0.000 0.527 158 L N 0.432 121.641 121.223 -0.024 0.000 2.322 158 L HA 0.598 4.937 4.340 -0.001 0.000 0.269 158 L C -1.742 175.128 176.870 -0.001 0.000 1.012 158 L CA -2.381 52.448 54.840 -0.018 0.000 0.815 158 L CB 1.046 43.092 42.059 -0.022 0.000 1.295 158 L HN -0.130 nan 8.230 nan 0.000 0.438 159 P HA 0.179 nan 4.420 nan 0.000 0.270 159 P C -2.442 174.872 177.300 0.024 0.000 1.223 159 P CA -0.803 62.306 63.100 0.014 0.000 0.785 159 P CB -0.425 31.285 31.700 0.018 0.000 0.923 160 P HA 0.050 nan 4.420 nan 0.000 0.271 160 P C -0.448 176.876 177.300 0.040 0.000 1.244 160 P CA -0.162 62.956 63.100 0.029 0.000 0.793 160 P CB 0.314 32.027 31.700 0.022 0.000 0.984 161 N N 1.565 120.293 118.700 0.047 0.000 2.359 161 N HA 0.057 4.797 4.740 -0.001 0.000 0.261 161 N C -1.867 173.670 175.510 0.045 0.000 1.267 161 N CA -0.453 52.631 53.050 0.055 0.000 0.864 161 N CB -0.989 37.529 38.487 0.052 0.000 1.063 161 N HN 0.354 nan 8.380 nan 0.000 0.474 162 P HA 0.176 nan 4.420 nan 0.000 0.271 162 P C -0.728 176.593 177.300 0.036 0.000 1.218 162 P CA 0.121 63.245 63.100 0.040 0.000 0.780 162 P CB 0.736 32.462 31.700 0.044 0.000 0.901 163 D N 0.622 121.039 120.400 0.029 0.000 2.400 163 D HA 0.282 4.922 4.640 -0.001 0.000 0.197 163 D C -0.241 176.072 176.300 0.022 0.000 1.295 163 D CA -0.485 53.531 54.000 0.027 0.000 0.878 163 D CB 0.601 41.418 40.800 0.028 0.000 1.659 163 D HN 0.212 nan 8.370 nan 0.000 0.546 164 A N 2.547 125.379 122.820 0.020 0.000 2.275 164 A HA 0.218 4.538 4.320 -0.001 0.000 0.212 164 A C 0.832 178.425 177.584 0.015 0.000 1.201 164 A CA 0.124 52.171 52.037 0.016 0.000 0.843 164 A CB -0.212 18.797 19.000 0.015 0.000 0.873 164 A HN 0.450 nan 8.150 nan 0.000 0.492 165 T N 1.968 116.531 114.554 0.016 0.000 2.750 165 T HA 0.128 4.478 4.350 -0.001 0.000 0.277 165 T C 1.343 176.050 174.700 0.013 0.000 0.996 165 T CA 1.045 63.154 62.100 0.015 0.000 1.195 165 T CB 0.237 69.116 68.868 0.019 0.000 0.963 165 T HN 0.601 nan 8.240 nan 0.000 0.516 166 S N 1.193 116.899 115.700 0.011 0.000 2.559 166 S HA 0.200 4.669 4.470 -0.001 0.000 0.226 166 S C 0.480 175.084 174.600 0.008 0.000 1.030 166 S CA -0.531 57.674 58.200 0.009 0.000 0.956 166 S CB 0.566 63.771 63.200 0.008 0.000 0.900 166 S HN 0.585 nan 8.310 nan 0.000 0.510 167 T N 2.425 116.984 114.554 0.008 0.000 3.011 167 T HA 0.699 5.049 4.350 -0.001 0.000 0.303 167 T C -0.874 173.831 174.700 0.009 0.000 0.997 167 T CA -0.548 61.557 62.100 0.007 0.000 1.007 167 T CB 1.756 70.627 68.868 0.006 0.000 1.017 167 T HN 0.410 nan 8.240 nan 0.000 0.443 168 S N 2.596 118.302 115.700 0.009 0.000 2.588 168 S HA 0.784 5.254 4.470 -0.001 0.000 0.275 168 S C -0.732 173.874 174.600 0.010 0.000 1.130 168 S CA -1.164 57.043 58.200 0.011 0.000 0.855 168 S CB 0.978 64.187 63.200 0.015 0.000 1.116 168 S HN 0.591 nan 8.310 nan 0.000 0.472 169 L N 1.347 122.576 121.223 0.011 0.000 2.417 169 L HA 0.433 4.773 4.340 -0.001 0.000 0.268 169 L C -2.245 174.633 176.870 0.012 0.000 1.158 169 L CA -2.025 52.821 54.840 0.010 0.000 0.819 169 L CB -0.063 42.001 42.059 0.009 0.000 1.112 169 L HN 0.468 nan 8.230 nan 0.000 0.458 170 P HA 0.077 nan 4.420 nan 0.000 0.264 170 P C 0.734 178.042 177.300 0.013 0.000 1.193 170 P CA 0.652 63.758 63.100 0.009 0.000 0.763 170 P CB 0.775 32.479 31.700 0.006 0.000 0.810 171 G N 2.663 111.472 108.800 0.015 0.000 2.241 171 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.244 171 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.244 171 G C 1.224 176.153 174.900 0.048 0.000 0.998 171 G CA 0.492 45.605 45.100 0.023 0.000 0.621 171 G HN 0.681 nan 8.290 nan 0.000 0.519 172 A N 0.030 122.878 122.820 0.047 0.000 1.978 172 A HA 0.075 4.394 4.320 -0.001 0.000 0.220 172 A C 2.125 179.786 177.584 0.129 0.000 1.170 172 A CA 2.001 54.078 52.037 0.066 0.000 0.636 172 A CB -0.275 18.748 19.000 0.038 0.000 0.810 172 A HN 0.346 nan 8.150 nan 0.000 0.448 173 R N -0.471 120.096 120.500 0.112 0.000 2.356 173 R HA 0.263 4.603 4.340 -0.001 0.000 0.234 173 R C 0.958 177.276 176.300 0.029 0.000 0.929 173 R CA 0.645 56.834 56.100 0.149 0.000 1.084 173 R CB -1.021 29.320 30.300 0.068 0.000 1.105 173 R HN 0.715 nan 8.270 nan 0.000 0.515 174 G N 0.433 109.222 108.800 -0.018 0.000 2.760 174 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.246 174 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.246 174 G C -0.560 174.244 174.900 -0.160 0.000 1.359 174 G CA -0.472 44.478 45.100 -0.251 0.000 0.861 174 G HN 0.405 nan 8.290 nan 0.000 0.541 175 A N -0.112 122.611 122.820 -0.162 0.000 2.401 175 A HA 0.548 4.868 4.320 -0.001 0.000 0.259 175 A C 0.311 177.831 177.584 -0.108 0.000 1.103 175 A CA 0.803 52.780 52.037 -0.100 0.000 0.789 175 A CB 0.737 19.694 19.000 -0.072 0.000 1.035 175 A HN 1.112 nan 8.150 nan 0.000 0.491 176 D N 2.196 122.556 120.400 -0.067 0.000 2.339 176 D HA 0.364 5.004 4.640 -0.001 0.000 0.241 176 D C -0.832 175.445 176.300 -0.038 0.000 1.183 176 D CA 0.159 54.128 54.000 -0.052 0.000 0.859 176 D CB 0.680 41.461 40.800 -0.032 0.000 1.067 176 D HN 0.097 nan 8.370 nan 0.000 0.484 177 V N 4.746 124.638 119.914 -0.037 0.000 2.313 177 V HA 0.165 4.285 4.120 -0.001 0.000 0.278 177 V C -0.082 176.006 176.094 -0.009 0.000 1.017 177 V CA -0.800 61.488 62.300 -0.020 0.000 0.823 177 V CB 1.202 33.014 31.823 -0.019 0.000 1.010 177 V HN 0.603 nan 8.190 nan 0.000 0.443 178 D N 4.498 124.895 120.400 -0.004 0.000 2.737 178 D HA -0.207 4.432 4.640 -0.001 0.000 0.233 178 D C 1.372 177.675 176.300 0.006 0.000 1.155 178 D CA 1.850 55.852 54.000 0.003 0.000 0.667 178 D CB -1.094 39.712 40.800 0.008 0.000 1.060 178 D HN 1.330 nan 8.370 nan 0.000 0.427 179 G N -1.399 107.401 108.800 0.000 0.000 2.176 179 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.253 179 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.253 179 G C 0.123 175.026 174.900 0.005 0.000 0.979 179 G CA 0.172 45.275 45.100 0.004 0.000 0.641 179 G HN 0.436 nan 8.290 nan 0.000 0.530 180 I N 1.435 122.003 120.570 -0.004 0.000 2.354 180 I HA 0.352 4.521 4.170 -0.001 0.000 0.286 180 I C -2.280 173.807 176.117 -0.049 0.000 1.007 180 I CA -3.391 57.903 61.300 -0.009 0.000 1.167 180 I CB 1.160 39.164 38.000 0.006 0.000 1.320 180 I HN -0.196 nan 8.210 nan 0.000 0.458 181 P HA 0.105 nan 4.420 nan 0.000 0.264 181 P C -0.612 176.544 177.300 -0.239 0.000 1.193 181 P CA 0.131 63.126 63.100 -0.176 0.000 0.763 181 P CB 0.649 32.277 31.700 -0.119 0.000 0.810 182 V N 4.730 124.440 119.914 -0.340 0.000 2.525 182 V HA 0.280 4.400 4.120 -0.001 0.000 0.299 182 V C -0.222 175.670 176.094 -0.337 0.000 1.034 182 V CA -0.571 61.585 62.300 -0.240 0.000 0.863 182 V CB 1.283 33.047 31.823 -0.098 0.000 0.999 182 V HN 0.576 nan 8.190 nan 0.000 0.423 183 H N 3.312 122.382 119.070 0.000 0.000 2.459 183 H HA 0.721 5.276 4.556 -0.001 0.000 0.332 183 H C -0.106 175.233 175.328 0.017 0.000 1.094 183 H CA -0.441 55.609 56.048 0.003 0.000 1.224 183 H CB 2.337 32.096 29.762 -0.005 0.000 1.449 183 H HN 0.741 nan 8.280 nan 0.000 0.484 184 A N 4.154 127.043 122.820 0.116 0.000 2.277 184 A HA 0.418 4.738 4.320 -0.001 0.000 0.318 184 A C -0.146 177.484 177.584 0.077 0.000 1.339 184 A CA -0.625 51.465 52.037 0.089 0.000 0.875 184 A CB 0.265 19.292 19.000 0.045 0.000 1.158 184 A HN 0.433 nan 8.150 nan 0.000 0.514 185 V N 3.958 123.920 119.914 0.081 0.000 2.498 185 V HA 0.405 4.524 4.120 -0.001 0.000 0.279 185 V C 0.067 176.190 176.094 0.049 0.000 1.048 185 V CA -0.426 61.902 62.300 0.046 0.000 0.967 185 V CB 1.142 32.978 31.823 0.021 0.000 0.988 185 V HN 0.787 nan 8.190 nan 0.000 0.473 186 R N 4.598 125.111 120.500 0.022 0.000 2.371 186 R HA 0.613 4.953 4.340 -0.001 0.000 0.312 186 R C -1.454 174.847 176.300 0.002 0.000 0.980 186 R CA -0.601 55.505 56.100 0.012 0.000 0.867 186 R CB 1.575 31.867 30.300 -0.014 0.000 1.163 186 R HN 0.539 nan 8.270 nan 0.000 0.492 187 L N 1.523 122.756 121.223 0.016 0.000 2.438 187 L HA 0.560 4.900 4.340 -0.001 0.000 0.270 187 L C -0.362 176.530 176.870 0.036 0.000 0.972 187 L CA -0.442 54.403 54.840 0.009 0.000 0.831 187 L CB 2.021 44.072 42.059 -0.013 0.000 1.273 187 L HN 0.742 nan 8.230 nan 0.000 0.405 188 A N 2.889 125.725 122.820 0.026 0.000 2.531 188 A HA 0.482 4.802 4.320 -0.001 0.000 0.236 188 A C 1.312 178.927 177.584 0.051 0.000 1.062 188 A CA 0.829 52.897 52.037 0.052 0.000 0.760 188 A CB -0.274 18.745 19.000 0.032 0.000 0.995 188 A HN 1.804 nan 8.150 nan 0.000 0.501 189 G N 0.521 109.367 108.800 0.077 0.000 2.234 189 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.235 189 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.235 189 G C 0.230 175.169 174.900 0.065 0.000 0.997 189 G CA 0.307 45.440 45.100 0.054 0.000 0.623 189 G HN 0.751 nan 8.290 nan 0.000 0.514 190 L N 0.089 121.368 121.223 0.093 0.000 2.448 190 L HA 0.681 5.020 4.340 -0.001 0.000 0.258 190 L C 1.634 178.681 176.870 0.296 0.000 1.104 190 L CA -0.686 54.244 54.840 0.151 0.000 0.800 190 L CB 1.425 43.515 42.059 0.052 0.000 1.241 190 L HN 0.027 nan 8.230 nan 0.000 0.472 191 V N -0.691 119.505 119.914 0.470 0.000 4.535 191 V HA 0.494 4.614 4.120 -0.001 0.000 0.173 191 V C -0.159 175.982 176.094 0.078 0.000 1.036 191 V CA 0.112 62.539 62.300 0.212 0.000 1.412 191 V CB 0.578 32.408 31.823 0.012 0.000 1.991 191 V HN 0.726 nan 8.190 nan 0.000 0.469 192 A N 0.376 122.911 122.820 -0.474 0.000 2.414 192 A HA 0.773 5.093 4.320 -0.001 0.000 0.286 192 A C -1.072 175.926 177.584 -0.977 0.000 1.073 192 A CA -0.340 51.303 52.037 -0.658 0.000 0.727 192 A CB 0.632 19.518 19.000 -0.190 0.000 1.215 192 A HN 0.682 nan 8.150 nan 0.000 0.430 193 H N 1.059 119.864 119.070 -0.441 0.000 2.894 193 H HA 0.598 5.154 4.556 -0.001 0.000 0.367 193 H C -1.132 174.121 175.328 -0.125 0.000 1.144 193 H CA -0.473 55.439 56.048 -0.225 0.000 1.180 193 H CB 2.266 31.927 29.762 -0.169 0.000 1.758 193 H HN 0.773 nan 8.280 nan 0.000 0.541 194 Q N 1.730 121.577 119.800 0.080 0.000 2.284 194 Q HA 0.305 4.644 4.340 -0.001 0.000 0.269 194 Q C -1.616 174.442 176.000 0.098 0.000 1.026 194 Q CA -0.527 55.339 55.803 0.106 0.000 0.831 194 Q CB 2.909 31.733 28.738 0.142 0.000 1.322 194 Q HN 0.707 nan 8.270 nan 0.000 0.419 195 E N 2.193 122.431 120.200 0.064 0.000 2.187 195 E HA 0.486 4.835 4.350 -0.001 0.000 0.268 195 E C -1.505 175.086 176.600 -0.016 0.000 0.896 195 E CA -0.722 55.697 56.400 0.031 0.000 0.766 195 E CB 2.098 31.804 29.700 0.009 0.000 1.142 195 E HN 0.404 nan 8.360 nan 0.000 0.408 196 V N 5.273 125.158 119.914 -0.048 0.000 2.357 196 V HA 0.329 4.449 4.120 -0.001 0.000 0.284 196 V C -0.761 175.103 176.094 -0.382 0.000 1.018 196 V CA -0.758 61.417 62.300 -0.209 0.000 0.841 196 V CB 0.955 32.690 31.823 -0.148 0.000 0.991 196 V HN 0.518 nan 8.190 nan 0.000 0.437 197 L N 6.254 127.176 121.223 -0.501 0.000 2.287 197 L HA 0.639 4.978 4.340 -0.001 0.000 0.287 197 L C -0.574 175.890 176.870 -0.677 0.000 1.022 197 L CA 0.240 54.823 54.840 -0.428 0.000 0.814 197 L CB 1.026 42.954 42.059 -0.219 0.000 1.217 197 L HN 0.411 nan 8.230 nan 0.000 0.420 198 F N 0.926 120.736 119.950 -0.233 0.000 2.546 198 F HA 0.887 5.414 4.527 -0.001 0.000 0.320 198 F C 0.703 176.183 175.800 -0.533 0.000 1.076 198 F CA -0.747 57.017 58.000 -0.392 0.000 0.928 198 F CB 2.520 41.116 39.000 -0.674 0.000 1.189 198 F HN 0.481 nan 8.300 nan 0.000 0.465 199 G N 0.439 109.177 108.800 -0.104 0.000 2.703 199 G HA2 0.583 4.543 3.960 -0.001 0.000 0.294 199 G HA3 0.583 4.543 3.960 -0.001 0.000 0.294 199 G C -1.817 173.264 174.900 0.302 0.000 1.451 199 G CA -0.680 44.427 45.100 0.013 0.000 0.869 199 G HN 0.560 nan 8.290 nan 0.000 0.516 200 T N 0.312 115.080 114.554 0.357 0.000 2.900 200 T HA 0.400 4.750 4.350 -0.001 0.000 0.303 200 T C -0.370 174.434 174.700 0.173 0.000 1.142 200 T CA -0.665 61.602 62.100 0.278 0.000 1.007 200 T CB 2.247 71.296 68.868 0.302 0.000 1.156 200 T HN 0.681 nan 8.240 nan 0.000 0.490 201 E N 0.489 120.757 120.200 0.114 0.000 2.765 201 E HA 0.142 4.491 4.350 -0.001 0.000 0.256 201 E C 1.213 177.863 176.600 0.082 0.000 0.935 201 E CA 1.645 58.093 56.400 0.080 0.000 0.954 201 E CB -0.133 29.601 29.700 0.057 0.000 0.908 201 E HN 0.976 nan 8.360 nan 0.000 0.500 202 G N 3.705 112.547 108.800 0.070 0.000 2.313 202 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.215 202 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.215 202 G C -0.191 174.755 174.900 0.077 0.000 1.023 202 G CA 0.296 45.434 45.100 0.065 0.000 0.626 202 G HN 0.703 nan 8.290 nan 0.000 0.503 203 E N -0.412 119.855 120.200 0.111 0.000 2.380 203 E HA 0.576 4.925 4.350 -0.001 0.000 0.281 203 E C -0.596 176.068 176.600 0.106 0.000 0.999 203 E CA -0.305 56.165 56.400 0.116 0.000 0.800 203 E CB 1.287 31.080 29.700 0.156 0.000 1.228 203 E HN 0.669 nan 8.360 nan 0.000 0.436 204 T N 0.133 114.704 114.554 0.029 0.000 2.932 204 T HA 0.712 5.061 4.350 -0.001 0.000 0.289 204 T C -0.872 173.766 174.700 -0.102 0.000 1.039 204 T CA -0.959 61.098 62.100 -0.072 0.000 1.024 204 T CB 1.543 70.374 68.868 -0.061 0.000 1.090 204 T HN 0.460 nan 8.240 nan 0.000 0.496 205 L N 1.375 122.469 121.223 -0.215 0.000 2.406 205 L HA 0.681 5.021 4.340 -0.001 0.000 0.272 205 L C -0.851 176.003 176.870 -0.027 0.000 0.980 205 L CA -0.028 54.749 54.840 -0.104 0.000 0.831 205 L CB 2.151 44.127 42.059 -0.137 0.000 1.253 205 L HN 0.991 nan 8.230 nan 0.000 0.406 206 T N 5.933 120.490 114.554 0.006 0.000 2.841 206 T HA 0.681 5.031 4.350 -0.001 0.000 0.283 206 T C -0.528 174.215 174.700 0.070 0.000 1.000 206 T CA -0.139 61.965 62.100 0.008 0.000 0.977 206 T CB 1.298 70.155 68.868 -0.018 0.000 0.979 206 T HN 0.380 nan 8.240 nan 0.000 0.446 207 I N 2.768 123.398 120.570 0.099 0.000 2.410 207 I HA 0.501 4.671 4.170 -0.001 0.000 0.286 207 I C -0.042 176.152 176.117 0.128 0.000 1.009 207 I CA -0.695 60.699 61.300 0.158 0.000 1.111 207 I CB 1.553 39.715 38.000 0.270 0.000 1.262 207 I HN 0.346 nan 8.210 nan 0.000 0.443 208 R N 5.527 126.104 120.500 0.128 0.000 2.343 208 R HA 0.402 4.741 4.340 -0.001 0.000 0.320 208 R C -1.069 175.334 176.300 0.171 0.000 0.956 208 R CA -0.394 55.777 56.100 0.119 0.000 0.836 208 R CB 0.734 31.080 30.300 0.076 0.000 1.151 208 R HN 0.643 nan 8.270 nan 0.000 0.450 209 H N 3.705 122.809 119.070 0.056 0.000 2.466 209 H HA 0.326 4.881 4.556 -0.001 0.000 0.338 209 H C -1.297 174.032 175.328 0.000 0.000 1.091 209 H CA -0.710 55.356 56.048 0.031 0.000 1.207 209 H CB 1.446 31.220 29.762 0.021 0.000 1.466 209 H HN 0.672 nan 8.280 nan 0.000 0.493 210 D N 4.086 124.149 120.400 -0.562 0.000 2.549 210 D HA 0.145 4.785 4.640 -0.001 0.000 0.251 210 D C -0.633 175.233 176.300 -0.723 0.000 1.153 210 D CA -0.495 53.186 54.000 -0.531 0.000 0.861 210 D CB 2.100 42.816 40.800 -0.141 0.000 1.207 210 D HN 0.394 nan 8.370 nan 0.000 0.543 211 S N 1.774 117.035 115.700 -0.732 0.000 2.525 211 S HA 0.308 4.778 4.470 -0.001 0.000 0.278 211 S C 1.381 175.776 174.600 -0.342 0.000 1.234 211 S CA -0.545 57.379 58.200 -0.459 0.000 1.058 211 S CB 1.717 64.720 63.200 -0.327 0.000 0.983 211 S HN 0.364 nan 8.310 nan 0.000 0.495 212 L N 1.351 122.436 121.223 -0.230 0.000 2.575 212 L HA 0.312 4.652 4.340 -0.001 0.000 0.228 212 L C -0.107 176.695 176.870 -0.114 0.000 1.075 212 L CA 0.228 54.979 54.840 -0.148 0.000 0.867 212 L CB 0.017 42.015 42.059 -0.102 0.000 1.097 212 L HN 0.691 nan 8.230 nan 0.000 0.485 213 D N -3.689 116.628 120.400 -0.137 0.000 2.865 213 D HA 0.104 4.744 4.640 -0.001 0.000 0.343 213 D C 0.187 176.396 176.300 -0.152 0.000 1.372 213 D CA -0.853 53.083 54.000 -0.107 0.000 0.862 213 D CB 0.610 41.367 40.800 -0.072 0.000 1.425 213 D HN -0.319 nan 8.370 nan 0.000 0.501 214 R N -0.641 119.814 120.500 -0.076 0.000 2.328 214 R HA 0.010 4.350 4.340 -0.001 0.000 0.207 214 R C 1.343 177.593 176.300 -0.083 0.000 1.056 214 R CA 1.584 57.672 56.100 -0.021 0.000 1.016 214 R CB -0.263 30.082 30.300 0.075 0.000 0.872 214 R HN 0.596 nan 8.270 nan 0.000 0.471 215 T N -2.460 112.023 114.554 -0.118 0.000 3.148 215 T HA -0.008 4.342 4.350 -0.001 0.000 0.253 215 T C 1.559 176.173 174.700 -0.144 0.000 1.134 215 T CA 0.636 62.684 62.100 -0.087 0.000 1.051 215 T CB 0.028 68.863 68.868 -0.054 0.000 0.959 215 T HN 0.213 nan 8.240 nan 0.000 0.525 216 S N 0.434 115.933 115.700 -0.335 0.000 2.453 216 S HA 0.058 4.528 4.470 -0.001 0.000 0.231 216 S C 1.349 175.780 174.600 -0.282 0.000 1.005 216 S CA 0.134 58.121 58.200 -0.356 0.000 0.949 216 S CB -0.921 61.982 63.200 -0.496 0.000 0.774 216 S HN 0.626 nan 8.310 nan 0.000 0.510 217 F N 0.913 120.897 119.950 0.056 0.000 2.698 217 F HA 0.264 4.791 4.527 -0.001 0.000 0.295 217 F C 2.304 178.142 175.800 0.063 0.000 1.124 217 F CA -0.234 57.826 58.000 0.100 0.000 1.426 217 F CB -0.409 38.631 39.000 0.067 0.000 1.120 217 F HN 0.021 nan 8.300 nan 0.000 0.583 218 V N 1.688 121.690 119.914 0.146 0.000 2.231 218 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 218 V C -0.266 175.877 176.094 0.083 0.000 1.054 218 V CA 2.255 64.601 62.300 0.078 0.000 1.015 218 V CB -1.708 30.132 31.823 0.030 0.000 0.638 218 V HN 0.180 nan 8.190 nan 0.000 0.444 219 P HA -0.103 nan 4.420 nan 0.000 0.216 219 P C 1.658 179.028 177.300 0.118 0.000 1.150 219 P CA 1.805 64.952 63.100 0.078 0.000 0.837 219 P CB -0.326 31.410 31.700 0.061 0.000 0.786 220 G N -0.323 108.589 108.800 0.186 0.000 2.404 220 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.215 220 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.215 220 G C 1.623 176.731 174.900 0.346 0.000 1.174 220 G CA 0.657 45.934 45.100 0.296 0.000 0.780 220 G HN 0.135 nan 8.290 nan 0.000 0.537 221 V N 1.062 121.081 119.914 0.175 0.000 2.295 221 V HA -0.141 3.978 4.120 -0.001 0.000 0.246 221 V C 2.916 179.006 176.094 -0.007 0.000 1.049 221 V CA 1.486 63.700 62.300 -0.144 0.000 1.024 221 V CB -0.469 31.224 31.823 -0.216 0.000 0.648 221 V HN 0.329 nan 8.190 nan 0.000 0.447 222 L N -0.840 120.404 121.223 0.036 0.000 2.093 222 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 222 L C 2.468 179.366 176.870 0.048 0.000 1.085 222 L CA 1.206 56.067 54.840 0.035 0.000 0.755 222 L CB -0.578 41.502 42.059 0.034 0.000 0.904 222 L HN 0.362 nan 8.230 nan 0.000 0.435 223 L N 0.437 121.702 121.223 0.071 0.000 2.017 223 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 223 L C 2.672 179.586 176.870 0.073 0.000 1.073 223 L CA 2.073 56.954 54.840 0.069 0.000 0.745 223 L CB -0.696 41.411 42.059 0.081 0.000 0.894 223 L HN 0.132 nan 8.230 nan 0.000 0.432 224 A N -0.967 121.924 122.820 0.118 0.000 1.908 224 A HA -0.178 4.142 4.320 -0.001 0.000 0.218 224 A C 2.271 179.892 177.584 0.061 0.000 1.181 224 A CA 2.181 54.293 52.037 0.125 0.000 0.627 224 A CB -1.246 17.917 19.000 0.271 0.000 0.818 224 A HN 0.340 nan 8.150 nan 0.000 0.445 225 V N -0.270 119.670 119.914 0.044 0.000 2.332 225 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 225 V C 2.654 178.761 176.094 0.021 0.000 1.055 225 V CA 2.409 64.727 62.300 0.030 0.000 1.038 225 V CB -0.794 31.045 31.823 0.026 0.000 0.651 225 V HN 0.535 nan 8.190 nan 0.000 0.450 226 R N -0.571 119.942 120.500 0.022 0.000 2.090 226 R HA 0.004 4.343 4.340 -0.001 0.000 0.228 226 R C 2.282 178.581 176.300 -0.002 0.000 1.110 226 R CA 1.114 57.223 56.100 0.014 0.000 0.973 226 R CB -0.128 30.183 30.300 0.019 0.000 0.869 226 R HN 0.414 nan 8.270 nan 0.000 0.440 227 R N -0.269 120.229 120.500 -0.004 0.000 2.362 227 R HA 0.176 4.515 4.340 -0.001 0.000 0.227 227 R C 1.807 178.075 176.300 -0.052 0.000 0.905 227 R CA -0.117 55.970 56.100 -0.021 0.000 1.067 227 R CB 0.156 30.452 30.300 -0.007 0.000 1.078 227 R HN 0.183 nan 8.270 nan 0.000 0.516 228 I N 1.029 121.558 120.570 -0.068 0.000 2.185 228 I HA -0.323 3.846 4.170 -0.001 0.000 0.246 228 I C 1.903 177.884 176.117 -0.227 0.000 1.088 228 I CA 1.687 62.914 61.300 -0.122 0.000 1.347 228 I CB 0.056 37.988 38.000 -0.113 0.000 1.041 228 I HN 0.158 nan 8.210 nan 0.000 0.415 229 A N -0.613 122.033 122.820 -0.290 0.000 2.238 229 A HA -0.073 4.246 4.320 -0.001 0.000 0.208 229 A C 1.963 179.463 177.584 -0.139 0.000 1.177 229 A CA 0.563 52.410 52.037 -0.317 0.000 0.804 229 A CB -0.538 18.278 19.000 -0.308 0.000 0.823 229 A HN 0.531 nan 8.150 nan 0.000 0.482 230 E N -0.078 120.063 120.200 -0.098 0.000 2.110 230 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 230 E C 0.397 176.966 176.600 -0.052 0.000 0.988 230 E CA 0.688 57.053 56.400 -0.058 0.000 0.804 230 E CB 0.024 29.698 29.700 -0.045 0.000 0.745 230 E HN 0.452 nan 8.360 nan 0.000 0.458 231 R N 1.177 121.640 120.500 -0.062 0.000 2.275 231 R HA 0.254 4.594 4.340 -0.001 0.000 0.326 231 R C -2.588 173.683 176.300 -0.048 0.000 0.973 231 R CA -1.997 54.074 56.100 -0.049 0.000 0.854 231 R CB 1.469 31.738 30.300 -0.050 0.000 1.156 231 R HN -0.059 nan 8.270 nan 0.000 0.487 232 P HA 0.135 nan 4.420 nan 0.000 0.271 232 P C 0.440 177.739 177.300 -0.002 0.000 1.216 232 P CA 0.426 63.523 63.100 -0.005 0.000 0.776 232 P CB 1.110 32.813 31.700 0.006 0.000 0.881 233 G N 1.549 110.361 108.800 0.020 0.000 2.512 233 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.240 233 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.240 233 G C -1.332 173.569 174.900 0.002 0.000 1.246 233 G CA -0.289 44.823 45.100 0.019 0.000 0.919 233 G HN 0.704 nan 8.290 nan 0.000 0.577 234 L N 1.024 122.234 121.223 -0.023 0.000 2.282 234 L HA 0.769 5.109 4.340 -0.001 0.000 0.288 234 L C 0.350 177.154 176.870 -0.109 0.000 1.033 234 L CA 0.036 54.839 54.840 -0.061 0.000 0.807 234 L CB 1.676 43.692 42.059 -0.070 0.000 1.209 234 L HN 0.778 nan 8.230 nan 0.000 0.423 235 T N 4.596 119.076 114.554 -0.123 0.000 2.792 235 T HA 0.544 4.894 4.350 -0.001 0.000 0.280 235 T C -0.676 173.892 174.700 -0.219 0.000 0.990 235 T CA -0.408 61.602 62.100 -0.149 0.000 0.960 235 T CB 1.499 70.307 68.868 -0.102 0.000 0.939 235 T HN 0.336 nan 8.240 nan 0.000 0.439 236 V N 3.332 123.074 119.914 -0.287 0.000 2.350 236 V HA 0.801 4.920 4.120 -0.001 0.000 0.276 236 V C 0.734 176.678 176.094 -0.250 0.000 1.028 236 V CA 0.030 62.113 62.300 -0.362 0.000 0.860 236 V CB 0.428 31.884 31.823 -0.611 0.000 0.990 236 V HN 1.306 nan 8.190 nan 0.000 0.453 237 G N 3.662 112.321 108.800 -0.236 0.000 2.699 237 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.686 237 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.686 237 G C -0.316 174.461 174.900 -0.205 0.000 1.301 237 G CA -0.085 44.884 45.100 -0.219 0.000 0.816 237 G HN 0.825 nan 8.290 nan 0.000 0.595 238 L N 0.162 121.257 121.223 -0.213 0.000 2.463 238 L HA 0.374 4.714 4.340 -0.001 0.000 0.219 238 L C 2.347 179.149 176.870 -0.114 0.000 1.088 238 L CA 2.046 56.792 54.840 -0.158 0.000 0.849 238 L CB -0.451 41.503 42.059 -0.175 0.000 1.012 238 L HN 0.825 nan 8.230 nan 0.000 0.468 239 E N 0.241 120.362 120.200 -0.132 0.000 2.108 239 E HA -0.269 4.080 4.350 -0.001 0.000 0.203 239 E C -0.602 175.925 176.600 -0.122 0.000 1.022 239 E CA 2.186 58.502 56.400 -0.140 0.000 0.823 239 E CB -0.877 28.745 29.700 -0.129 0.000 0.744 239 E HN 0.429 nan 8.360 nan 0.000 0.456 240 P HA -0.161 nan 4.420 nan 0.000 0.216 240 P C 1.109 178.371 177.300 -0.063 0.000 1.150 240 P CA 1.144 64.197 63.100 -0.079 0.000 0.837 240 P CB -0.026 31.629 31.700 -0.075 0.000 0.786 241 L N -1.654 119.536 121.223 -0.054 0.000 2.551 241 L HA -0.013 4.326 4.340 -0.001 0.000 0.228 241 L C 1.675 178.527 176.870 -0.030 0.000 1.153 241 L CA 0.571 55.393 54.840 -0.030 0.000 0.851 241 L CB -0.523 41.533 42.059 -0.005 0.000 0.959 241 L HN 0.017 nan 8.230 nan 0.000 0.451 242 L N -0.777 120.413 121.223 -0.055 0.000 2.653 242 L HA 0.099 4.438 4.340 -0.001 0.000 0.231 242 L C -0.121 176.716 176.870 -0.055 0.000 1.153 242 L CA -0.289 54.518 54.840 -0.056 0.000 0.933 242 L CB -0.249 41.755 42.059 -0.092 0.000 1.175 242 L HN 0.151 nan 8.230 nan 0.000 0.473 243 D N 1.450 121.820 120.400 -0.049 0.000 2.720 243 D HA -0.206 4.434 4.640 -0.001 0.000 0.229 243 D C -0.037 176.241 176.300 -0.036 0.000 1.198 243 D CA 0.963 54.942 54.000 -0.035 0.000 0.639 243 D CB -1.112 39.679 40.800 -0.016 0.000 1.003 243 D HN 0.252 nan 8.370 nan 0.000 0.411 244 L N 0.587 121.765 121.223 -0.075 0.000 2.433 244 L HA 0.476 4.816 4.340 -0.001 0.000 0.284 244 L C 1.266 178.129 176.870 -0.013 0.000 1.120 244 L CA 0.365 55.155 54.840 -0.084 0.000 0.879 244 L CB -0.191 41.687 42.059 -0.303 0.000 1.232 244 L HN 0.567 nan 8.230 nan 0.000 0.454 245 H N 0.000 119.087 119.070 0.029 0.000 2.539 245 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 245 H CA 0.000 nan 56.048 nan 0.000 1.023 245 H CB 0.000 nan 29.762 nan 0.000 1.292 245 H HN 0.000 nan 8.280 nan 0.000 0.496