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 3i53_1_A DATA FIRST_RESID 5 DATA SEQUENCE AAHIGLRALA DLATPMAVRV AATLRVADHI AAGHRTAAEI ASAAGAHADS DATA SEQUENCE LDRLLRHLVA VGLFTRDGQG VYGLTEFGEQ LRDDHAAGKR KWLDMNSAVG DATA SEQUENCE RGDLGFVELA HSIRTGQPAY PVRYGTSFWE DLGSDPVLSA SFDTLMSHHL DATA SEQUENCE ELDYTGIAAK YDWAALGHVV DVGGGSGGLL SALLTAHEDL SGTVLDLQGP DATA SEQUENCE ASAAHRRFLD TGLSGRAQVV VGSFFDPLPA GAGGYVLSAV LHDWDDLSAV DATA SEQUENCE AILRRCAEAA GSGGVVLVIE AVAGXXXAGT GMDLRMLTYF GGKERSLAEL DATA SEQUENCE GELAAQAGLA VRAAHPISYV SIVEMTAL 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.300 177.584 -0.473 0.000 1.274 5 A CA 0.000 51.730 52.037 -0.511 0.000 0.836 5 A CB 0.000 18.871 19.000 -0.215 0.000 0.831 6 A N 0.384 122.987 122.820 -0.362 0.000 2.208 6 A HA 0.237 4.550 4.320 -0.012 0.000 0.209 6 A C 1.196 178.706 177.584 -0.124 0.000 1.161 6 A CA 1.270 53.199 52.037 -0.181 0.000 0.782 6 A CB -0.966 17.980 19.000 -0.090 0.000 0.816 6 A HN 1.052 nan 8.150 nan 0.000 0.477 7 H N -1.583 117.483 119.070 -0.007 0.000 2.669 7 H HA 0.363 4.912 4.556 -0.012 0.000 0.297 7 H C 0.746 176.070 175.328 -0.006 0.000 1.071 7 H CA -0.438 55.606 56.048 -0.007 0.000 1.182 7 H CB -0.392 29.365 29.762 -0.008 0.000 1.343 7 H HN 0.320 nan 8.280 nan 0.000 0.582 8 I N -0.068 120.549 120.570 0.078 0.000 3.366 8 I HA 0.384 4.546 4.170 -0.012 0.000 0.267 8 I C 0.941 177.085 176.117 0.045 0.000 1.149 8 I CA 1.145 62.497 61.300 0.086 0.000 1.436 8 I CB -0.338 37.680 38.000 0.030 0.000 1.379 8 I HN 0.567 nan 8.210 nan 0.000 0.460 9 G N 1.426 110.236 108.800 0.016 0.000 2.931 9 G HA2 -0.050 3.903 3.960 -0.012 0.000 0.675 9 G HA3 -0.050 3.903 3.960 -0.012 0.000 0.675 9 G C 0.020 174.921 174.900 0.002 0.000 1.339 9 G CA -0.247 44.861 45.100 0.013 0.000 0.866 9 G HN 0.051 nan 8.290 nan 0.000 0.616 10 L N 2.032 123.254 121.223 -0.002 0.000 1.976 10 L HA -0.128 4.205 4.340 -0.012 0.000 0.223 10 L C 2.980 179.849 176.870 -0.002 0.000 1.081 10 L CA 3.175 58.012 54.840 -0.005 0.000 0.784 10 L CB -0.586 41.471 42.059 -0.004 0.000 0.896 10 L HN 0.770 nan 8.230 nan 0.000 0.438 11 R N -0.949 119.553 120.500 0.004 0.000 2.096 11 R HA -0.183 4.150 4.340 -0.012 0.000 0.240 11 R C 2.201 178.507 176.300 0.011 0.000 1.139 11 R CA 1.542 57.646 56.100 0.007 0.000 0.952 11 R CB -0.780 29.526 30.300 0.011 0.000 0.854 11 R HN 0.580 nan 8.270 nan 0.000 0.436 12 A N 0.745 123.574 122.820 0.015 0.000 1.972 12 A HA -0.135 4.178 4.320 -0.012 0.000 0.219 12 A C 2.013 179.605 177.584 0.013 0.000 1.169 12 A CA 1.032 53.083 52.037 0.022 0.000 0.635 12 A CB -0.315 18.703 19.000 0.029 0.000 0.810 12 A HN 0.182 nan 8.150 nan 0.000 0.446 13 L N -1.087 120.136 121.223 0.000 0.000 2.291 13 L HA 0.098 4.431 4.340 -0.012 0.000 0.214 13 L C 2.366 179.226 176.870 -0.018 0.000 1.120 13 L CA 1.593 56.425 54.840 -0.014 0.000 0.799 13 L CB -0.336 41.708 42.059 -0.025 0.000 0.925 13 L HN 0.341 nan 8.230 nan 0.000 0.446 14 A N -2.031 120.782 122.820 -0.010 0.000 2.348 14 A HA 0.078 4.391 4.320 -0.012 0.000 0.224 14 A C 0.559 178.139 177.584 -0.006 0.000 1.227 14 A CA -0.251 51.779 52.037 -0.013 0.000 0.885 14 A CB -0.529 18.466 19.000 -0.009 0.000 0.933 14 A HN 0.353 nan 8.150 nan 0.000 0.506 15 D N -0.224 120.178 120.400 0.003 0.000 2.493 15 D HA 0.194 4.827 4.640 -0.012 0.000 0.240 15 D C 0.843 177.146 176.300 0.006 0.000 1.142 15 D CA 0.541 54.548 54.000 0.012 0.000 0.872 15 D CB 0.422 41.242 40.800 0.034 0.000 1.173 15 D HN 0.215 nan 8.370 nan 0.000 0.467 16 L N 3.174 124.397 121.223 0.000 0.000 2.642 16 L HA 0.237 4.570 4.340 -0.012 0.000 0.233 16 L C 2.208 179.071 176.870 -0.011 0.000 1.077 16 L CA 0.243 55.081 54.840 -0.004 0.000 0.879 16 L CB -0.167 41.888 42.059 -0.007 0.000 1.151 16 L HN 0.520 nan 8.230 nan 0.000 0.495 17 A N 0.549 123.350 122.820 -0.032 0.000 1.865 17 A HA -0.223 4.090 4.320 -0.012 0.000 0.217 17 A C 2.309 179.845 177.584 -0.080 0.000 1.191 17 A CA 2.709 54.684 52.037 -0.103 0.000 0.623 17 A CB -0.945 17.948 19.000 -0.179 0.000 0.826 17 A HN 0.317 nan 8.150 nan 0.000 0.444 18 T N 0.264 114.858 114.554 0.066 0.000 2.708 18 T HA -0.057 4.286 4.350 -0.012 0.000 0.266 18 T C -0.156 174.605 174.700 0.102 0.000 1.037 18 T CA 1.786 64.013 62.100 0.212 0.000 1.146 18 T CB -1.159 67.863 68.868 0.256 0.000 0.865 18 T HN 0.407 nan 8.240 nan 0.000 0.435 19 P HA -0.007 nan 4.420 nan 0.000 0.215 19 P C 1.578 178.905 177.300 0.044 0.000 1.153 19 P CA 0.996 64.123 63.100 0.044 0.000 0.853 19 P CB -0.085 31.631 31.700 0.027 0.000 0.788 20 M N -1.260 118.359 119.600 0.031 0.000 2.254 20 M HA 0.017 4.490 4.480 -0.012 0.000 0.265 20 M C 2.087 178.406 176.300 0.031 0.000 1.066 20 M CA 1.363 56.679 55.300 0.028 0.000 1.123 20 M CB -1.830 30.775 32.600 0.008 0.000 1.388 20 M HN -0.115 nan 8.290 nan 0.000 0.425 21 A N 0.071 122.910 122.820 0.032 0.000 1.902 21 A HA -0.089 4.224 4.320 -0.012 0.000 0.217 21 A C 2.425 180.056 177.584 0.078 0.000 1.181 21 A CA 1.782 53.855 52.037 0.060 0.000 0.623 21 A CB -0.967 18.104 19.000 0.118 0.000 0.818 21 A HN 0.279 nan 8.150 nan 0.000 0.443 22 V N -0.092 119.862 119.914 0.065 0.000 2.295 22 V HA -0.278 3.835 4.120 -0.012 0.000 0.246 22 V C 2.632 178.751 176.094 0.043 0.000 1.049 22 V CA 2.328 64.647 62.300 0.032 0.000 1.024 22 V CB -0.834 30.990 31.823 0.002 0.000 0.648 22 V HN 0.528 nan 8.190 nan 0.000 0.447 23 R N -0.554 119.977 120.500 0.053 0.000 2.092 23 R HA -0.093 4.240 4.340 -0.012 0.000 0.231 23 R C 2.203 178.539 176.300 0.059 0.000 1.119 23 R CA 1.191 57.329 56.100 0.063 0.000 0.970 23 R CB -0.453 29.890 30.300 0.072 0.000 0.864 23 R HN 0.400 nan 8.270 nan 0.000 0.440 24 V N 0.745 120.690 119.914 0.053 0.000 2.307 24 V HA -0.206 3.907 4.120 -0.012 0.000 0.245 24 V C 2.387 178.516 176.094 0.058 0.000 1.045 24 V CA 1.944 64.273 62.300 0.048 0.000 1.024 24 V CB -0.636 31.210 31.823 0.038 0.000 0.651 24 V HN 0.400 nan 8.190 nan 0.000 0.449 25 A N 0.076 122.942 122.820 0.075 0.000 1.908 25 A HA -0.150 4.163 4.320 -0.012 0.000 0.218 25 A C 2.429 180.065 177.584 0.087 0.000 1.181 25 A CA 2.188 54.286 52.037 0.102 0.000 0.627 25 A CB -0.825 18.282 19.000 0.179 0.000 0.818 25 A HN 0.571 nan 8.150 nan 0.000 0.445 26 A N -0.896 121.965 122.820 0.068 0.000 1.883 26 A HA -0.112 4.201 4.320 -0.012 0.000 0.217 26 A C 2.318 179.931 177.584 0.049 0.000 1.186 26 A CA 2.388 54.459 52.037 0.056 0.000 0.624 26 A CB -1.333 17.702 19.000 0.057 0.000 0.822 26 A HN 0.451 nan 8.150 nan 0.000 0.444 27 T N 0.467 115.052 114.554 0.051 0.000 2.746 27 T HA -0.040 4.303 4.350 -0.012 0.000 0.267 27 T C 1.566 176.291 174.700 0.042 0.000 1.039 27 T CA 1.350 63.476 62.100 0.043 0.000 1.142 27 T CB -0.324 68.570 68.868 0.044 0.000 0.866 27 T HN 0.354 nan 8.240 nan 0.000 0.444 28 L N 0.308 121.562 121.223 0.052 0.000 2.599 28 L HA 0.229 4.562 4.340 -0.012 0.000 0.230 28 L C 0.704 177.631 176.870 0.096 0.000 1.141 28 L CA 0.156 55.040 54.840 0.073 0.000 0.877 28 L CB -0.391 41.706 42.059 0.063 0.000 1.009 28 L HN 0.237 nan 8.230 nan 0.000 0.447 29 R N -1.528 118.989 120.500 0.028 0.000 3.516 29 R HA -0.174 4.159 4.340 -0.012 0.000 0.271 29 R C 1.240 177.483 176.300 -0.095 0.000 1.098 29 R CA 0.212 56.268 56.100 -0.074 0.000 0.732 29 R CB -2.288 27.891 30.300 -0.202 0.000 1.152 29 R HN 0.133 nan 8.270 nan 0.000 0.455 30 V N -0.236 119.717 119.914 0.065 0.000 2.324 30 V HA -0.367 3.746 4.120 -0.012 0.000 0.250 30 V C 2.649 178.760 176.094 0.029 0.000 1.060 30 V CA 2.451 64.795 62.300 0.074 0.000 1.042 30 V CB -0.556 31.258 31.823 -0.014 0.000 0.650 30 V HN 0.718 nan 8.190 nan 0.000 0.450 31 A N -0.485 122.393 122.820 0.097 0.000 1.933 31 A HA -0.250 4.063 4.320 -0.012 0.000 0.218 31 A C 2.005 179.624 177.584 0.058 0.000 1.175 31 A CA 1.976 54.101 52.037 0.146 0.000 0.628 31 A CB -0.520 18.588 19.000 0.179 0.000 0.814 31 A HN 0.582 nan 8.150 nan 0.000 0.444 32 D N -1.246 119.132 120.400 -0.037 0.000 2.183 32 D HA -0.092 4.541 4.640 -0.012 0.000 0.203 32 D C 1.618 177.895 176.300 -0.038 0.000 0.969 32 D CA 0.933 54.888 54.000 -0.074 0.000 0.842 32 D CB -0.350 40.351 40.800 -0.165 0.000 0.957 32 D HN 0.541 nan 8.370 nan 0.000 0.484 33 H N 1.023 120.135 119.070 0.068 0.000 2.363 33 H HA -0.026 4.522 4.556 -0.012 0.000 0.301 33 H C 2.455 177.882 175.328 0.165 0.000 1.074 33 H CA 0.770 56.898 56.048 0.134 0.000 1.354 33 H CB -0.188 29.581 29.762 0.011 0.000 1.397 33 H HN 0.318 nan 8.280 nan 0.000 0.516 34 I N -1.179 119.499 120.570 0.180 0.000 2.439 34 I HA -0.008 4.155 4.170 -0.012 0.000 0.251 34 I C 2.454 178.622 176.117 0.085 0.000 1.139 34 I CA 1.353 62.716 61.300 0.105 0.000 1.438 34 I CB -0.358 37.658 38.000 0.028 0.000 1.085 34 I HN 0.010 nan 8.210 nan 0.000 0.427 35 A N 1.265 124.137 122.820 0.087 0.000 2.066 35 A HA 0.279 4.592 4.320 -0.012 0.000 0.218 35 A C 2.380 179.993 177.584 0.049 0.000 1.157 35 A CA 1.208 53.285 52.037 0.066 0.000 0.670 35 A CB -0.631 18.409 19.000 0.066 0.000 0.804 35 A HN 0.601 nan 8.150 nan 0.000 0.453 36 A N -2.159 120.704 122.820 0.070 0.000 2.218 36 A HA 0.439 4.752 4.320 -0.012 0.000 0.209 36 A C 1.684 179.202 177.584 -0.109 0.000 1.168 36 A CA 1.285 53.343 52.037 0.036 0.000 0.804 36 A CB -0.426 18.670 19.000 0.159 0.000 0.834 36 A HN 1.647 nan 8.150 nan 0.000 0.482 37 G N -1.589 107.146 108.800 -0.109 0.000 2.284 37 G HA2 -0.151 3.802 3.960 -0.012 0.000 0.201 37 G HA3 -0.151 3.802 3.960 -0.012 0.000 0.201 37 G C 0.033 174.799 174.900 -0.224 0.000 0.998 37 G CA -0.023 44.966 45.100 -0.186 0.000 0.651 37 G HN 0.582 nan 8.290 nan 0.000 0.489 38 H N 1.329 120.422 119.070 0.037 0.000 3.089 38 H HA 0.391 4.940 4.556 -0.011 0.000 0.262 38 H C 1.365 176.703 175.328 0.015 0.000 1.160 38 H CA 0.282 56.339 56.048 0.014 0.000 1.482 38 H CB 0.581 30.342 29.762 -0.002 0.000 1.511 38 H HN 0.374 nan 8.280 nan 0.000 0.483 39 R N 0.964 121.515 120.500 0.085 0.000 2.250 39 R HA 0.032 4.365 4.340 -0.012 0.000 0.194 39 R C 0.960 177.349 176.300 0.148 0.000 0.927 39 R CA 0.149 56.306 56.100 0.095 0.000 1.052 39 R CB 0.594 30.935 30.300 0.068 0.000 1.055 39 R HN 0.295 nan 8.270 nan 0.000 0.537 40 T N -0.445 114.177 114.554 0.113 0.000 2.874 40 T HA 0.335 4.677 4.350 -0.012 0.000 0.281 40 T C 1.350 176.108 174.700 0.097 0.000 0.994 40 T CA 0.141 62.326 62.100 0.142 0.000 1.015 40 T CB 1.586 70.498 68.868 0.074 0.000 1.028 40 T HN 0.211 nan 8.240 nan 0.000 0.523 41 A N 2.839 125.734 122.820 0.124 0.000 1.917 41 A HA 0.032 4.345 4.320 -0.012 0.000 0.219 41 A C 2.603 180.159 177.584 -0.046 0.000 1.182 41 A CA 2.322 54.354 52.037 -0.008 0.000 0.633 41 A CB -1.388 17.635 19.000 0.039 0.000 0.819 41 A HN 1.067 nan 8.150 nan 0.000 0.448 42 A N -0.381 122.427 122.820 -0.020 0.000 1.902 42 A HA -0.183 4.130 4.320 -0.012 0.000 0.217 42 A C 1.926 179.484 177.584 -0.044 0.000 1.181 42 A CA 1.771 53.783 52.037 -0.042 0.000 0.623 42 A CB -0.539 18.446 19.000 -0.026 0.000 0.818 42 A HN 0.645 nan 8.150 nan 0.000 0.443 43 E N -0.343 119.851 120.200 -0.010 0.000 2.072 43 E HA -0.106 4.237 4.350 -0.012 0.000 0.191 43 E C 1.848 178.409 176.600 -0.065 0.000 0.985 43 E CA 1.210 57.621 56.400 0.018 0.000 0.801 43 E CB -0.250 29.511 29.700 0.101 0.000 0.750 43 E HN 0.711 nan 8.360 nan 0.000 0.452 44 I N 0.905 121.423 120.570 -0.086 0.000 2.315 44 I HA -0.212 3.951 4.170 -0.012 0.000 0.248 44 I C 2.485 178.441 176.117 -0.268 0.000 1.117 44 I CA 0.729 61.913 61.300 -0.193 0.000 1.404 44 I CB -0.281 37.623 38.000 -0.160 0.000 1.071 44 I HN 0.085 nan 8.210 nan 0.000 0.419 45 A N 1.109 123.822 122.820 -0.179 0.000 1.873 45 A HA -0.214 4.099 4.320 -0.012 0.000 0.215 45 A C 2.529 180.013 177.584 -0.166 0.000 1.186 45 A CA 2.195 54.140 52.037 -0.152 0.000 0.616 45 A CB -0.881 18.050 19.000 -0.115 0.000 0.823 45 A HN 0.507 nan 8.150 nan 0.000 0.442 46 S N 0.049 115.653 115.700 -0.159 0.000 2.402 46 S HA 0.089 4.551 4.470 -0.012 0.000 0.229 46 S C 1.999 176.463 174.600 -0.226 0.000 1.021 46 S CA 1.246 59.358 58.200 -0.146 0.000 0.974 46 S CB -0.517 62.622 63.200 -0.102 0.000 0.800 46 S HN 0.847 nan 8.310 nan 0.000 0.484 47 A N 1.540 124.127 122.820 -0.388 0.000 1.929 47 A HA 0.557 4.870 4.320 -0.012 0.000 0.216 47 A C 2.314 179.542 177.584 -0.593 0.000 1.176 47 A CA 1.214 52.877 52.037 -0.624 0.000 0.628 47 A CB -0.975 17.334 19.000 -1.152 0.000 0.816 47 A HN 0.859 nan 8.150 nan 0.000 0.444 48 A N -1.863 120.646 122.820 -0.519 0.000 2.267 48 A HA 0.450 4.763 4.320 -0.012 0.000 0.213 48 A C 1.512 179.037 177.584 -0.098 0.000 1.192 48 A CA 1.019 52.920 52.037 -0.227 0.000 0.851 48 A CB -0.621 18.304 19.000 -0.124 0.000 0.881 48 A HN 1.879 nan 8.150 nan 0.000 0.494 49 G N -1.243 107.488 108.800 -0.116 0.000 2.291 49 G HA2 0.218 4.171 3.960 -0.012 0.000 0.271 49 G HA3 0.218 4.171 3.960 -0.012 0.000 0.271 49 G C 0.179 175.058 174.900 -0.034 0.000 1.099 49 G CA 0.397 45.461 45.100 -0.060 0.000 0.919 49 G HN 1.520 nan 8.290 nan 0.000 0.496 50 A N -0.752 122.042 122.820 -0.042 0.000 2.414 50 A HA 0.871 5.184 4.320 -0.012 0.000 0.278 50 A C -0.251 177.353 177.584 0.034 0.000 1.228 50 A CA -0.315 51.721 52.037 -0.002 0.000 0.857 50 A CB 1.032 20.021 19.000 -0.018 0.000 1.389 50 A HN 1.350 nan 8.150 nan 0.000 0.452 51 H N 0.230 119.275 119.070 -0.041 0.000 2.690 51 H HA 0.553 5.102 4.556 -0.010 0.000 0.289 51 H C 1.013 176.321 175.328 -0.033 0.000 1.089 51 H CA 0.218 56.247 56.048 -0.033 0.000 1.299 51 H CB 1.032 30.780 29.762 -0.024 0.000 1.405 51 H HN 0.726 nan 8.280 nan 0.000 0.463 52 A N 3.935 126.583 122.820 -0.287 0.000 1.896 52 A HA -0.308 4.005 4.320 -0.012 0.000 0.220 52 A C 1.986 179.450 177.584 -0.199 0.000 1.206 52 A CA 2.244 54.148 52.037 -0.221 0.000 0.647 52 A CB -0.437 18.445 19.000 -0.196 0.000 0.828 52 A HN 0.840 nan 8.150 nan 0.000 0.455 53 D N -0.361 119.838 120.400 -0.336 0.000 2.123 53 D HA -0.079 4.554 4.640 -0.012 0.000 0.196 53 D C 2.308 178.627 176.300 0.033 0.000 0.992 53 D CA 1.639 55.570 54.000 -0.116 0.000 0.833 53 D CB -0.484 40.271 40.800 -0.076 0.000 0.954 53 D HN 0.438 nan 8.370 nan 0.000 0.455 54 S N 0.431 116.230 115.700 0.166 0.000 2.371 54 S HA -0.079 4.384 4.470 -0.012 0.000 0.224 54 S C 1.869 176.507 174.600 0.063 0.000 1.029 54 S CA 0.156 58.452 58.200 0.159 0.000 0.978 54 S CB -0.176 63.157 63.200 0.222 0.000 0.833 54 S HN 0.143 nan 8.310 nan 0.000 0.466 55 L N 2.438 123.676 121.223 0.025 0.000 2.046 55 L HA -0.107 4.226 4.340 -0.012 0.000 0.208 55 L C 1.839 178.677 176.870 -0.054 0.000 1.077 55 L CA 1.894 56.717 54.840 -0.030 0.000 0.747 55 L CB -0.788 41.228 42.059 -0.072 0.000 0.896 55 L HN 0.150 nan 8.230 nan 0.000 0.432 56 D N -0.800 119.581 120.400 -0.031 0.000 2.123 56 D HA -0.205 4.428 4.640 -0.012 0.000 0.196 56 D C 2.240 178.580 176.300 0.066 0.000 0.992 56 D CA 1.305 55.314 54.000 0.015 0.000 0.833 56 D CB 0.030 40.867 40.800 0.061 0.000 0.954 56 D HN 0.303 nan 8.370 nan 0.000 0.455 57 R N -0.229 120.308 120.500 0.062 0.000 2.096 57 R HA -0.072 4.261 4.340 -0.012 0.000 0.235 57 R C 2.527 178.886 176.300 0.098 0.000 1.127 57 R CA 0.789 56.938 56.100 0.082 0.000 0.968 57 R CB -0.559 29.779 30.300 0.063 0.000 0.861 57 R HN 0.318 nan 8.270 nan 0.000 0.440 58 L N 1.093 122.356 121.223 0.066 0.000 2.093 58 L HA -0.107 4.226 4.340 -0.012 0.000 0.208 58 L C 2.085 179.034 176.870 0.132 0.000 1.085 58 L CA 1.094 55.988 54.840 0.089 0.000 0.755 58 L CB -0.059 42.028 42.059 0.048 0.000 0.904 58 L HN 0.142 nan 8.230 nan 0.000 0.435 59 L N -0.813 120.432 121.223 0.037 0.000 2.056 59 L HA -0.143 4.190 4.340 -0.012 0.000 0.207 59 L C 2.845 179.861 176.870 0.243 0.000 1.078 59 L CA 0.564 55.403 54.840 -0.002 0.000 0.749 59 L CB -0.711 41.012 42.059 -0.560 0.000 0.901 59 L HN 0.237 nan 8.230 nan 0.000 0.433 60 R N -0.340 120.310 120.500 0.250 0.000 2.091 60 R HA -0.218 4.115 4.340 -0.012 0.000 0.238 60 R C 2.182 178.607 176.300 0.208 0.000 1.136 60 R CA 1.608 57.859 56.100 0.251 0.000 0.959 60 R CB -1.209 29.205 30.300 0.191 0.000 0.856 60 R HN 0.428 nan 8.270 nan 0.000 0.437 61 H N 0.676 119.820 119.070 0.123 0.000 2.353 61 H HA 0.035 4.585 4.556 -0.011 0.000 0.300 61 H C 1.927 177.318 175.328 0.105 0.000 1.090 61 H CA 1.612 57.717 56.048 0.095 0.000 1.327 61 H CB -0.154 29.651 29.762 0.071 0.000 1.383 61 H HN 0.052 nan 8.280 nan 0.000 0.508 62 L N -0.650 120.676 121.223 0.172 0.000 2.291 62 L HA -0.089 4.244 4.340 -0.012 0.000 0.214 62 L C 2.269 179.182 176.870 0.071 0.000 1.120 62 L CA 0.391 55.288 54.840 0.094 0.000 0.799 62 L CB -0.107 42.094 42.059 0.236 0.000 0.925 62 L HN 0.223 nan 8.230 nan 0.000 0.446 63 V N 0.145 120.177 119.914 0.197 0.000 2.379 63 V HA -0.213 3.900 4.120 -0.012 0.000 0.245 63 V C 2.739 178.869 176.094 0.060 0.000 1.044 63 V CA 1.688 64.101 62.300 0.188 0.000 1.036 63 V CB -0.588 31.381 31.823 0.243 0.000 0.664 63 V HN 0.464 nan 8.190 nan 0.000 0.453 64 A N -0.402 122.420 122.820 0.003 0.000 1.972 64 A HA -0.149 4.164 4.320 -0.012 0.000 0.219 64 A C 2.244 179.779 177.584 -0.081 0.000 1.169 64 A CA 1.884 53.890 52.037 -0.051 0.000 0.635 64 A CB -0.509 18.430 19.000 -0.100 0.000 0.810 64 A HN 0.371 nan 8.150 nan 0.000 0.446 65 V N -1.135 118.704 119.914 -0.125 0.000 3.306 65 V HA 0.209 4.322 4.120 -0.012 0.000 0.264 65 V C 1.815 177.925 176.094 0.026 0.000 1.149 65 V CA 1.169 63.422 62.300 -0.078 0.000 1.143 65 V CB -0.681 31.069 31.823 -0.122 0.000 0.767 65 V HN 1.103 nan 8.190 nan 0.000 0.476 66 G N -0.172 108.638 108.800 0.017 0.000 2.141 66 G HA2 -0.240 3.712 3.960 -0.012 0.000 0.231 66 G HA3 -0.240 3.712 3.960 -0.012 0.000 0.231 66 G C 0.595 175.525 174.900 0.049 0.000 0.984 66 G CA 0.468 45.617 45.100 0.082 0.000 0.660 66 G HN 0.446 nan 8.290 nan 0.000 0.525 67 L N -1.559 119.531 121.223 -0.221 0.000 2.249 67 L HA 0.429 4.762 4.340 -0.012 0.000 0.207 67 L C 1.000 177.520 176.870 -0.583 0.000 1.090 67 L CA 0.608 55.088 54.840 -0.599 0.000 0.802 67 L CB -0.071 41.357 42.059 -1.050 0.000 0.947 67 L HN 0.182 nan 8.230 nan 0.000 0.453 68 F N -0.984 118.992 119.950 0.044 0.000 2.631 68 F HA 0.500 5.020 4.527 -0.012 0.000 0.328 68 F C 0.454 176.323 175.800 0.115 0.000 1.067 68 F CA -1.365 56.693 58.000 0.097 0.000 0.969 68 F CB 1.365 40.457 39.000 0.153 0.000 1.332 68 F HN -0.292 nan 8.300 nan 0.000 0.490 69 T N -1.053 113.715 114.554 0.356 0.000 2.924 69 T HA 0.749 5.092 4.350 -0.012 0.000 0.291 69 T C -1.036 173.724 174.700 0.100 0.000 1.045 69 T CA -0.960 61.248 62.100 0.179 0.000 1.015 69 T CB 2.399 71.336 68.868 0.114 0.000 1.103 69 T HN 0.781 nan 8.240 nan 0.000 0.496 70 R N 1.826 122.291 120.500 -0.057 0.000 2.531 70 R HA 0.355 4.688 4.340 -0.012 0.000 0.293 70 R C -1.216 174.966 176.300 -0.196 0.000 1.124 70 R CA -0.542 55.368 56.100 -0.317 0.000 0.945 70 R CB 1.092 31.089 30.300 -0.504 0.000 1.195 70 R HN 0.972 nan 8.270 nan 0.000 0.433 71 D N 2.732 123.025 120.400 -0.178 0.000 2.433 71 D HA 0.127 4.760 4.640 -0.012 0.000 0.255 71 D C 1.193 177.426 176.300 -0.112 0.000 1.226 71 D CA -0.178 53.758 54.000 -0.106 0.000 1.015 71 D CB 0.484 41.241 40.800 -0.071 0.000 1.091 71 D HN 0.507 nan 8.370 nan 0.000 0.527 72 G N -1.388 107.370 108.800 -0.070 0.000 2.535 72 G HA2 -0.234 3.719 3.960 -0.012 0.000 0.218 72 G HA3 -0.234 3.719 3.960 -0.012 0.000 0.218 72 G C 1.061 175.925 174.900 -0.060 0.000 1.122 72 G CA 0.358 45.423 45.100 -0.058 0.000 0.769 72 G HN 0.533 nan 8.290 nan 0.000 0.549 73 Q N -0.752 119.007 119.800 -0.067 0.000 2.319 73 Q HA 0.270 4.603 4.340 -0.012 0.000 0.202 73 Q C 1.578 177.535 176.000 -0.071 0.000 0.896 73 Q CA 0.247 56.017 55.803 -0.055 0.000 0.942 73 Q CB 0.604 29.318 28.738 -0.039 0.000 1.083 73 Q HN 0.459 nan 8.270 nan 0.000 0.510 74 G N 0.750 109.472 108.800 -0.130 0.000 2.143 74 G HA2 -0.232 3.720 3.960 -0.012 0.000 0.249 74 G HA3 -0.232 3.720 3.960 -0.012 0.000 0.249 74 G C 0.087 174.861 174.900 -0.210 0.000 0.981 74 G CA -0.010 44.982 45.100 -0.181 0.000 0.665 74 G HN 0.220 nan 8.290 nan 0.000 0.528 75 V N 1.167 120.975 119.914 -0.178 0.000 2.432 75 V HA 0.527 4.640 4.120 -0.012 0.000 0.271 75 V C 0.389 176.391 176.094 -0.153 0.000 1.046 75 V CA -0.643 61.606 62.300 -0.085 0.000 0.945 75 V CB 0.504 32.304 31.823 -0.038 0.000 0.992 75 V HN 0.248 nan 8.190 nan 0.000 0.471 76 Y N 2.701 122.986 120.300 -0.025 0.000 2.376 76 Y HA 0.740 5.283 4.550 -0.011 0.000 0.325 76 Y C 0.845 176.741 175.900 -0.007 0.000 1.199 76 Y CA 0.066 58.147 58.100 -0.031 0.000 1.206 76 Y CB 1.866 40.252 38.460 -0.124 0.000 1.229 76 Y HN 0.725 nan 8.280 nan 0.000 0.480 77 G N 1.134 110.065 108.800 0.219 0.000 2.695 77 G HA2 0.603 4.556 3.960 -0.012 0.000 0.290 77 G HA3 0.603 4.556 3.960 -0.012 0.000 0.290 77 G C -2.012 173.055 174.900 0.280 0.000 1.410 77 G CA -1.005 44.204 45.100 0.182 0.000 0.844 77 G HN 0.515 nan 8.290 nan 0.000 0.478 78 L N 1.307 122.672 121.223 0.237 0.000 2.312 78 L HA 0.487 4.820 4.340 -0.012 0.000 0.281 78 L C 1.177 178.142 176.870 0.159 0.000 1.070 78 L CA -0.738 54.258 54.840 0.259 0.000 0.805 78 L CB 1.798 43.975 42.059 0.197 0.000 1.174 78 L HN 0.783 nan 8.230 nan 0.000 0.434 79 T N -1.986 112.641 114.554 0.121 0.000 2.862 79 T HA 0.212 4.555 4.350 -0.012 0.000 0.276 79 T C 0.840 175.594 174.700 0.090 0.000 0.974 79 T CA -0.793 61.366 62.100 0.098 0.000 0.966 79 T CB 1.247 70.175 68.868 0.101 0.000 1.072 79 T HN 0.604 nan 8.240 nan 0.000 0.538 80 E N -0.355 119.903 120.200 0.098 0.000 2.265 80 E HA -0.062 4.281 4.350 -0.012 0.000 0.196 80 E C 1.395 178.077 176.600 0.138 0.000 0.996 80 E CA 0.780 57.239 56.400 0.098 0.000 0.832 80 E CB -0.192 29.558 29.700 0.084 0.000 0.756 80 E HN 0.726 nan 8.360 nan 0.000 0.491 81 F N 0.617 120.532 119.950 -0.057 0.000 2.187 81 F HA -0.031 4.489 4.527 -0.011 0.000 0.295 81 F C 2.223 177.935 175.800 -0.147 0.000 1.091 81 F CA 0.786 58.729 58.000 -0.095 0.000 1.308 81 F CB 0.086 39.030 39.000 -0.093 0.000 1.030 81 F HN -0.007 nan 8.300 nan 0.000 0.487 82 G N -0.092 108.606 108.800 -0.169 0.000 2.471 82 G HA2 -0.191 3.761 3.960 -0.012 0.000 0.219 82 G HA3 -0.191 3.761 3.960 -0.012 0.000 0.219 82 G C 1.305 176.101 174.900 -0.174 0.000 1.125 82 G CA 0.299 45.194 45.100 -0.340 0.000 0.775 82 G HN 0.282 nan 8.290 nan 0.000 0.548 83 E N 0.647 120.795 120.200 -0.085 0.000 2.267 83 E HA -0.138 4.205 4.350 -0.012 0.000 0.197 83 E C 2.412 178.869 176.600 -0.238 0.000 0.998 83 E CA 0.631 56.994 56.400 -0.060 0.000 0.830 83 E CB -0.132 29.579 29.700 0.019 0.000 0.751 83 E HN 0.602 nan 8.360 nan 0.000 0.491 84 Q N -0.058 119.497 119.800 -0.409 0.000 2.364 84 Q HA -0.031 4.302 4.340 -0.012 0.000 0.207 84 Q C 2.121 177.973 176.000 -0.247 0.000 0.970 84 Q CA 0.474 55.914 55.803 -0.606 0.000 0.888 84 Q CB 0.022 28.533 28.738 -0.379 0.000 0.951 84 Q HN 0.289 nan 8.270 nan 0.000 0.469 85 L N 0.007 121.131 121.223 -0.166 0.000 2.395 85 L HA -0.010 4.323 4.340 -0.012 0.000 0.218 85 L C 0.732 177.609 176.870 0.011 0.000 1.130 85 L CA 0.154 54.958 54.840 -0.060 0.000 0.826 85 L CB 0.064 42.096 42.059 -0.045 0.000 0.941 85 L HN 0.040 nan 8.230 nan 0.000 0.451 86 R N 0.463 120.977 120.500 0.023 0.000 2.570 86 R HA -0.104 4.229 4.340 -0.012 0.000 0.277 86 R C 0.880 177.233 176.300 0.088 0.000 1.039 86 R CA 0.016 56.152 56.100 0.060 0.000 1.065 86 R CB 0.505 30.855 30.300 0.083 0.000 0.964 86 R HN -0.037 nan 8.270 nan 0.000 0.428 87 D N 1.603 122.036 120.400 0.054 0.000 2.309 87 D HA -0.140 4.492 4.640 -0.012 0.000 0.212 87 D C 0.243 176.583 176.300 0.068 0.000 0.968 87 D CA 1.283 55.315 54.000 0.054 0.000 0.882 87 D CB 0.330 41.141 40.800 0.017 0.000 0.918 87 D HN 0.499 nan 8.370 nan 0.000 0.503 88 D N -1.474 118.971 120.400 0.074 0.000 2.350 88 D HA -0.057 4.576 4.640 -0.012 0.000 0.213 88 D C 0.322 176.673 176.300 0.086 0.000 1.031 88 D CA -0.060 53.977 54.000 0.062 0.000 0.861 88 D CB -0.251 40.577 40.800 0.046 0.000 0.926 88 D HN 0.376 nan 8.370 nan 0.000 0.520 89 H N 1.307 120.400 119.070 0.039 0.000 3.001 89 H HA 0.161 4.710 4.556 -0.012 0.000 0.334 89 H C 1.285 176.645 175.328 0.053 0.000 1.034 89 H CA 0.232 56.310 56.048 0.049 0.000 1.420 89 H CB 1.066 30.864 29.762 0.059 0.000 1.405 89 H HN -0.049 nan 8.280 nan 0.000 0.593 90 A N 4.579 127.084 122.820 -0.525 0.000 2.019 90 A HA -0.112 4.201 4.320 -0.012 0.000 0.219 90 A C 2.303 179.784 177.584 -0.172 0.000 1.164 90 A CA 1.484 53.336 52.037 -0.308 0.000 0.644 90 A CB -0.903 17.923 19.000 -0.290 0.000 0.805 90 A HN 0.829 nan 8.150 nan 0.000 0.449 91 A N -1.254 121.481 122.820 -0.141 0.000 2.167 91 A HA 0.384 4.697 4.320 -0.012 0.000 0.214 91 A C 1.807 179.579 177.584 0.313 0.000 1.151 91 A CA 1.132 53.284 52.037 0.192 0.000 0.735 91 A CB -1.076 18.146 19.000 0.371 0.000 0.802 91 A HN 1.864 nan 8.150 nan 0.000 0.467 92 G N -0.069 108.900 108.800 0.282 0.000 2.366 92 G HA2 -0.306 3.647 3.960 -0.012 0.000 0.299 92 G HA3 -0.306 3.647 3.960 -0.012 0.000 0.299 92 G C 0.668 175.836 174.900 0.447 0.000 1.020 92 G CA 0.950 46.238 45.100 0.313 0.000 1.026 92 G HN 0.598 nan 8.290 nan 0.000 0.512 93 K N -0.888 119.733 120.400 0.367 0.000 2.242 93 K HA 0.145 4.458 4.320 -0.012 0.000 0.200 93 K C 2.501 179.282 176.600 0.301 0.000 1.050 93 K CA 0.358 56.860 56.287 0.358 0.000 0.981 93 K CB 0.064 32.681 32.500 0.195 0.000 0.795 93 K HN 0.317 nan 8.250 nan 0.000 0.477 94 R N 1.751 122.367 120.500 0.194 0.000 2.117 94 R HA -0.207 4.126 4.340 -0.012 0.000 0.243 94 R C 1.965 178.340 176.300 0.125 0.000 1.143 94 R CA 1.667 57.843 56.100 0.127 0.000 0.968 94 R CB 0.035 30.385 30.300 0.083 0.000 0.863 94 R HN -0.109 nan 8.270 nan 0.000 0.444 95 K N -0.122 120.346 120.400 0.113 0.000 2.063 95 K HA -0.168 4.145 4.320 -0.012 0.000 0.208 95 K C 1.562 178.141 176.600 -0.036 0.000 1.048 95 K CA 1.849 58.131 56.287 -0.009 0.000 0.928 95 K CB -0.410 32.022 32.500 -0.113 0.000 0.713 95 K HN 0.261 nan 8.250 nan 0.000 0.442 96 W N -0.355 120.989 121.300 0.073 0.000 2.465 96 W HA -0.019 4.634 4.660 -0.012 0.000 0.268 96 W C 1.270 177.836 176.519 0.079 0.000 1.242 96 W CA 0.153 57.542 57.345 0.073 0.000 1.248 96 W CB -0.056 29.432 29.460 0.048 0.000 1.118 96 W HN 0.054 nan 8.180 nan 0.000 0.587 97 L N -0.885 120.490 121.223 0.252 0.000 2.463 97 L HA 0.068 4.401 4.340 -0.012 0.000 0.219 97 L C 0.758 177.700 176.870 0.121 0.000 1.088 97 L CA 0.814 55.758 54.840 0.174 0.000 0.849 97 L CB -0.905 41.234 42.059 0.134 0.000 1.012 97 L HN -0.240 nan 8.230 nan 0.000 0.468 98 D N 0.386 120.842 120.400 0.094 0.000 2.472 98 D HA -0.082 4.551 4.640 -0.012 0.000 0.248 98 D C 1.221 177.560 176.300 0.065 0.000 1.174 98 D CA 0.311 54.349 54.000 0.063 0.000 0.883 98 D CB 0.908 41.730 40.800 0.036 0.000 1.149 98 D HN 0.116 nan 8.370 nan 0.000 0.488 99 M N 3.096 122.734 119.600 0.062 0.000 2.539 99 M HA -0.137 4.336 4.480 -0.012 0.000 0.261 99 M C 1.112 177.434 176.300 0.037 0.000 1.069 99 M CA 0.630 55.968 55.300 0.063 0.000 1.081 99 M CB -0.021 32.617 32.600 0.062 0.000 1.412 99 M HN 0.282 nan 8.290 nan 0.000 0.482 100 N N 0.057 118.770 118.700 0.023 0.000 2.373 100 N HA 0.019 4.752 4.740 -0.012 0.000 0.181 100 N C 0.668 176.173 175.510 -0.008 0.000 1.082 100 N CA 0.293 53.343 53.050 -0.001 0.000 0.885 100 N CB 0.174 38.659 38.487 -0.002 0.000 0.977 100 N HN 0.312 nan 8.380 nan 0.000 0.462 101 S N -0.085 115.620 115.700 0.008 0.000 2.617 101 S HA 0.504 4.967 4.470 -0.012 0.000 0.269 101 S C 1.504 176.129 174.600 0.042 0.000 1.292 101 S CA -0.212 57.989 58.200 0.001 0.000 1.010 101 S CB 1.892 65.077 63.200 -0.026 0.000 0.944 101 S HN 0.174 nan 8.310 nan 0.000 0.536 102 A N 2.017 124.882 122.820 0.074 0.000 1.873 102 A HA -0.060 4.253 4.320 -0.012 0.000 0.218 102 A C 2.164 179.959 177.584 0.352 0.000 1.193 102 A CA 2.069 54.215 52.037 0.182 0.000 0.629 102 A CB -1.452 17.762 19.000 0.356 0.000 0.826 102 A HN 0.893 nan 8.150 nan 0.000 0.447 103 V N -0.345 119.777 119.914 0.346 0.000 2.453 103 V HA -0.087 4.026 4.120 -0.012 0.000 0.247 103 V C 2.765 179.057 176.094 0.331 0.000 1.048 103 V CA 1.674 64.231 62.300 0.429 0.000 1.049 103 V CB -1.264 30.814 31.823 0.425 0.000 0.672 103 V HN 0.641 nan 8.190 nan 0.000 0.457 104 G N -0.233 108.699 108.800 0.221 0.000 2.422 104 G HA2 -0.275 3.678 3.960 -0.012 0.000 0.218 104 G HA3 -0.275 3.678 3.960 -0.012 0.000 0.218 104 G C 1.729 176.722 174.900 0.154 0.000 1.146 104 G CA 0.884 46.093 45.100 0.182 0.000 0.769 104 G HN 0.419 nan 8.290 nan 0.000 0.547 105 R N 0.303 120.871 120.500 0.115 0.000 2.062 105 R HA 0.005 4.338 4.340 -0.012 0.000 0.229 105 R C 2.753 179.100 176.300 0.079 0.000 1.128 105 R CA 1.492 57.622 56.100 0.049 0.000 0.960 105 R CB -0.746 29.497 30.300 -0.096 0.000 0.855 105 R HN 0.291 nan 8.270 nan 0.000 0.432 106 G N 0.597 109.459 108.800 0.103 0.000 2.422 106 G HA2 -0.239 3.714 3.960 -0.012 0.000 0.218 106 G HA3 -0.239 3.714 3.960 -0.012 0.000 0.218 106 G C 0.841 175.638 174.900 -0.172 0.000 1.146 106 G CA 0.893 45.894 45.100 -0.165 0.000 0.769 106 G HN 0.339 nan 8.290 nan 0.000 0.547 107 D N 0.351 120.852 120.400 0.169 0.000 2.263 107 D HA -0.031 4.601 4.640 -0.012 0.000 0.208 107 D C 2.474 178.926 176.300 0.254 0.000 0.971 107 D CA 0.218 54.404 54.000 0.310 0.000 0.867 107 D CB -0.106 40.946 40.800 0.419 0.000 0.929 107 D HN 0.298 nan 8.370 nan 0.000 0.492 108 L N -0.086 121.229 121.223 0.154 0.000 2.362 108 L HA -0.005 4.328 4.340 -0.012 0.000 0.219 108 L C 2.349 179.226 176.870 0.012 0.000 1.134 108 L CA 0.803 55.706 54.840 0.104 0.000 0.807 108 L CB -0.550 41.561 42.059 0.087 0.000 0.927 108 L HN 0.078 nan 8.230 nan 0.000 0.447 109 G N -0.404 108.360 108.800 -0.059 0.000 2.470 109 G HA2 -0.247 3.706 3.960 -0.012 0.000 0.220 109 G HA3 -0.247 3.706 3.960 -0.012 0.000 0.220 109 G C 1.390 176.222 174.900 -0.113 0.000 1.121 109 G CA 0.135 45.133 45.100 -0.169 0.000 0.766 109 G HN 0.272 nan 8.290 nan 0.000 0.553 110 F N -0.022 119.933 119.950 0.009 0.000 2.307 110 F HA -0.080 4.440 4.527 -0.011 0.000 0.301 110 F C 2.610 178.407 175.800 -0.005 0.000 1.076 110 F CA 0.433 58.446 58.000 0.020 0.000 1.383 110 F CB 0.037 39.060 39.000 0.038 0.000 1.055 110 F HN 0.078 nan 8.300 nan 0.000 0.526 111 V N 0.106 120.099 119.914 0.131 0.000 2.720 111 V HA -0.199 3.914 4.120 -0.012 0.000 0.256 111 V C 1.464 177.573 176.094 0.024 0.000 1.082 111 V CA 1.713 64.045 62.300 0.054 0.000 1.101 111 V CB -0.257 31.559 31.823 -0.012 0.000 0.693 111 V HN 0.208 nan 8.190 nan 0.000 0.479 112 E N -0.390 119.813 120.200 0.005 0.000 2.437 112 E HA 0.087 4.430 4.350 -0.012 0.000 0.195 112 E C 1.495 178.136 176.600 0.068 0.000 1.029 112 E CA -0.224 56.178 56.400 0.003 0.000 0.948 112 E CB 0.490 30.152 29.700 -0.064 0.000 1.082 112 E HN 0.489 nan 8.360 nan 0.000 0.456 113 L N 1.403 122.686 121.223 0.100 0.000 2.129 113 L HA -0.170 4.163 4.340 -0.012 0.000 0.212 113 L C 2.069 178.996 176.870 0.096 0.000 1.087 113 L CA 1.857 56.773 54.840 0.126 0.000 0.757 113 L CB -0.440 41.734 42.059 0.192 0.000 0.896 113 L HN 0.130 nan 8.230 nan 0.000 0.434 114 A N -1.598 121.273 122.820 0.084 0.000 1.972 114 A HA -0.283 4.030 4.320 -0.012 0.000 0.219 114 A C 2.366 179.994 177.584 0.074 0.000 1.169 114 A CA 1.689 53.764 52.037 0.065 0.000 0.635 114 A CB -1.034 17.998 19.000 0.053 0.000 0.810 114 A HN 0.753 nan 8.150 nan 0.000 0.446 115 H N -0.167 118.908 119.070 0.008 0.000 2.357 115 H HA -0.057 4.493 4.556 -0.009 0.000 0.301 115 H C 2.051 177.387 175.328 0.014 0.000 1.082 115 H CA 1.694 57.745 56.048 0.005 0.000 1.342 115 H CB 0.102 29.860 29.762 -0.007 0.000 1.389 115 H HN 0.449 nan 8.280 nan 0.000 0.511 116 S N 0.617 116.301 115.700 -0.026 0.000 2.383 116 S HA -0.072 4.391 4.470 -0.012 0.000 0.227 116 S C 2.186 176.747 174.600 -0.065 0.000 1.026 116 S CA 0.796 58.957 58.200 -0.065 0.000 0.981 116 S CB 0.002 63.220 63.200 0.030 0.000 0.818 116 S HN 0.334 nan 8.310 nan 0.000 0.472 117 I N 1.520 122.076 120.570 -0.024 0.000 2.439 117 I HA -0.017 4.145 4.170 -0.012 0.000 0.251 117 I C 2.209 178.303 176.117 -0.038 0.000 1.139 117 I CA 1.243 62.536 61.300 -0.012 0.000 1.438 117 I CB -0.962 37.046 38.000 0.013 0.000 1.085 117 I HN 0.226 nan 8.210 nan 0.000 0.427 118 R N 0.057 120.516 120.500 -0.068 0.000 2.200 118 R HA -0.033 4.299 4.340 -0.012 0.000 0.208 118 R C 1.899 178.132 176.300 -0.111 0.000 1.033 118 R CA 1.577 57.635 56.100 -0.071 0.000 1.000 118 R CB -0.019 30.250 30.300 -0.051 0.000 0.906 118 R HN 0.506 nan 8.270 nan 0.000 0.462 119 T N -5.389 109.042 114.554 -0.205 0.000 2.958 119 T HA 0.224 4.567 4.350 -0.012 0.000 0.256 119 T C 1.368 175.995 174.700 -0.121 0.000 0.983 119 T CA 0.465 62.447 62.100 -0.196 0.000 0.924 119 T CB 1.172 69.825 68.868 -0.359 0.000 1.136 119 T HN 0.258 nan 8.240 nan 0.000 0.506 120 G N 1.302 110.040 108.800 -0.103 0.000 2.184 120 G HA2 -0.225 3.728 3.960 -0.012 0.000 0.264 120 G HA3 -0.225 3.728 3.960 -0.012 0.000 0.264 120 G C 0.002 174.897 174.900 -0.008 0.000 0.975 120 G CA 0.231 45.312 45.100 -0.031 0.000 0.642 120 G HN 0.671 nan 8.290 nan 0.000 0.536 121 Q N 0.421 120.190 119.800 -0.052 0.000 2.221 121 Q HA 0.482 4.815 4.340 -0.012 0.000 0.242 121 Q C -2.325 173.729 176.000 0.090 0.000 0.940 121 Q CA -1.970 53.858 55.803 0.042 0.000 0.896 121 Q CB 0.990 29.783 28.738 0.092 0.000 1.226 121 Q HN 0.207 nan 8.270 nan 0.000 0.463 122 P HA 0.030 nan 4.420 nan 0.000 0.269 122 P C -0.506 176.880 177.300 0.144 0.000 1.209 122 P CA 0.272 63.430 63.100 0.096 0.000 0.776 122 P CB 0.614 32.358 31.700 0.074 0.000 0.876 123 A N 2.504 125.367 122.820 0.071 0.000 2.044 123 A HA -0.111 4.202 4.320 -0.012 0.000 0.213 123 A C 1.875 179.446 177.584 -0.023 0.000 1.169 123 A CA 0.572 52.638 52.037 0.048 0.000 0.724 123 A CB -1.532 17.468 19.000 0.000 0.000 0.840 123 A HN 0.587 nan 8.150 nan 0.000 0.463 124 Y N 1.818 122.019 120.300 -0.165 0.000 2.139 124 Y HA -0.180 4.364 4.550 -0.010 0.000 0.282 124 Y C -0.920 174.967 175.900 -0.023 0.000 1.179 124 Y CA 2.649 60.666 58.100 -0.137 0.000 1.161 124 Y CB -1.061 37.232 38.460 -0.278 0.000 0.970 124 Y HN 0.290 nan 8.280 nan 0.000 0.511 125 P HA -0.142 nan 4.420 nan 0.000 0.219 125 P C 1.806 179.062 177.300 -0.074 0.000 1.150 125 P CA 1.739 64.896 63.100 0.094 0.000 0.814 125 P CB 0.008 31.770 31.700 0.102 0.000 0.787 126 V N -0.102 119.720 119.914 -0.153 0.000 2.626 126 V HA -0.188 3.925 4.120 -0.012 0.000 0.252 126 V C 2.570 178.503 176.094 -0.269 0.000 1.067 126 V CA 1.750 63.906 62.300 -0.241 0.000 1.081 126 V CB -0.952 30.683 31.823 -0.312 0.000 0.686 126 V HN 0.101 nan 8.190 nan 0.000 0.468 127 R N -1.041 119.237 120.500 -0.369 0.000 2.105 127 R HA -0.015 4.318 4.340 -0.012 0.000 0.214 127 R C 1.946 177.803 176.300 -0.738 0.000 1.091 127 R CA 1.079 56.810 56.100 -0.614 0.000 1.007 127 R CB -0.022 29.745 30.300 -0.889 0.000 0.912 127 R HN 0.525 nan 8.270 nan 0.000 0.450 128 Y N -0.940 119.145 120.300 -0.359 0.000 2.458 128 Y HA 0.344 4.886 4.550 -0.012 0.000 0.256 128 Y C 1.260 177.076 175.900 -0.140 0.000 1.159 128 Y CA 0.234 58.162 58.100 -0.288 0.000 1.261 128 Y CB 1.319 39.505 38.460 -0.456 0.000 1.119 128 Y HN 0.390 nan 8.280 nan 0.000 0.524 129 G N 0.595 109.388 108.800 -0.011 0.000 2.162 129 G HA2 -0.276 3.677 3.960 -0.012 0.000 0.260 129 G HA3 -0.276 3.677 3.960 -0.012 0.000 0.260 129 G C 0.277 175.215 174.900 0.062 0.000 0.976 129 G CA 0.776 45.883 45.100 0.011 0.000 0.655 129 G HN 0.459 nan 8.290 nan 0.000 0.533 130 T N -1.271 113.360 114.554 0.128 0.000 2.749 130 T HA 0.625 4.968 4.350 -0.012 0.000 0.310 130 T C 0.299 175.141 174.700 0.236 0.000 1.496 130 T CA 0.956 63.143 62.100 0.146 0.000 1.006 130 T CB 0.971 69.906 68.868 0.112 0.000 1.457 130 T HN 1.520 nan 8.240 nan 0.000 0.497 131 S N 1.146 116.943 115.700 0.161 0.000 2.603 131 S HA 0.365 4.828 4.470 -0.012 0.000 0.268 131 S C 1.150 175.707 174.600 -0.071 0.000 1.317 131 S CA -0.435 57.828 58.200 0.105 0.000 1.012 131 S CB 0.390 63.669 63.200 0.132 0.000 0.926 131 S HN 0.645 nan 8.310 nan 0.000 0.539 132 F N 1.183 120.725 119.950 -0.681 0.000 2.069 132 F HA -0.022 4.497 4.527 -0.012 0.000 0.298 132 F C 1.713 177.147 175.800 -0.609 0.000 1.113 132 F CA 1.462 58.770 58.000 -1.154 0.000 1.214 132 F CB -0.512 37.607 39.000 -1.467 0.000 0.978 132 F HN 0.760 nan 8.300 nan 0.000 0.474 133 W N 0.705 121.986 121.300 -0.031 0.000 2.358 133 W HA -0.173 4.480 4.660 -0.012 0.000 0.303 133 W C 2.441 178.884 176.519 -0.126 0.000 1.208 133 W CA 0.693 57.984 57.345 -0.090 0.000 1.274 133 W CB -0.394 29.095 29.460 0.048 0.000 1.138 133 W HN -0.051 nan 8.180 nan 0.000 0.515 134 E N 0.370 120.649 120.200 0.132 0.000 2.077 134 E HA -0.196 4.147 4.350 -0.012 0.000 0.193 134 E C 1.560 178.151 176.600 -0.016 0.000 0.989 134 E CA 1.383 57.826 56.400 0.071 0.000 0.800 134 E CB -0.612 29.136 29.700 0.080 0.000 0.746 134 E HN 0.307 nan 8.360 nan 0.000 0.452 135 D N 0.618 120.960 120.400 -0.097 0.000 2.097 135 D HA -0.099 4.534 4.640 -0.012 0.000 0.195 135 D C 2.168 178.345 176.300 -0.205 0.000 0.989 135 D CA 0.642 54.551 54.000 -0.151 0.000 0.827 135 D CB -0.107 40.571 40.800 -0.203 0.000 0.966 135 D HN 0.150 nan 8.370 nan 0.000 0.456 136 L N 0.077 121.115 121.223 -0.309 0.000 2.141 136 L HA -0.031 4.302 4.340 -0.012 0.000 0.209 136 L C 2.501 179.319 176.870 -0.087 0.000 1.094 136 L CA 1.165 55.858 54.840 -0.244 0.000 0.763 136 L CB -0.759 41.114 42.059 -0.310 0.000 0.908 136 L HN 0.065 nan 8.230 nan 0.000 0.437 137 G N -0.097 108.682 108.800 -0.036 0.000 2.422 137 G HA2 -0.255 3.698 3.960 -0.012 0.000 0.218 137 G HA3 -0.255 3.698 3.960 -0.012 0.000 0.218 137 G C 1.816 176.703 174.900 -0.020 0.000 1.140 137 G CA 1.009 46.105 45.100 -0.007 0.000 0.775 137 G HN 0.495 nan 8.290 nan 0.000 0.545 138 S N -1.181 114.499 115.700 -0.033 0.000 2.478 138 S HA 0.055 4.518 4.470 -0.012 0.000 0.222 138 S C 0.522 175.100 174.600 -0.037 0.000 1.008 138 S CA 0.510 58.693 58.200 -0.029 0.000 0.928 138 S CB 0.281 63.465 63.200 -0.026 0.000 0.781 138 S HN 0.162 nan 8.310 nan 0.000 0.518 139 D N 1.877 122.244 120.400 -0.055 0.000 2.471 139 D HA 0.351 4.984 4.640 -0.012 0.000 0.245 139 D C -2.029 174.243 176.300 -0.048 0.000 1.116 139 D CA -2.209 51.758 54.000 -0.054 0.000 0.853 139 D CB 2.289 43.046 40.800 -0.073 0.000 1.123 139 D HN 0.021 nan 8.370 nan 0.000 0.540 140 P HA -0.117 nan 4.420 nan 0.000 0.222 140 P C 1.522 178.810 177.300 -0.020 0.000 1.147 140 P CA 0.392 63.479 63.100 -0.021 0.000 0.790 140 P CB 0.704 32.394 31.700 -0.016 0.000 0.780 141 V N 0.592 120.489 119.914 -0.028 0.000 2.270 141 V HA -0.214 3.899 4.120 -0.012 0.000 0.245 141 V C 2.844 178.920 176.094 -0.031 0.000 1.043 141 V CA 1.570 63.853 62.300 -0.028 0.000 1.014 141 V CB -1.241 30.563 31.823 -0.031 0.000 0.645 141 V HN 0.019 nan 8.190 nan 0.000 0.447 142 L N -0.215 120.976 121.223 -0.054 0.000 2.056 142 L HA -0.152 4.181 4.340 -0.012 0.000 0.207 142 L C 2.743 179.595 176.870 -0.030 0.000 1.078 142 L CA 1.811 56.605 54.840 -0.076 0.000 0.749 142 L CB -0.637 41.322 42.059 -0.167 0.000 0.901 142 L HN 0.377 nan 8.230 nan 0.000 0.433 143 S N -0.298 115.389 115.700 -0.023 0.000 2.356 143 S HA -0.166 4.297 4.470 -0.012 0.000 0.223 143 S C 2.102 176.764 174.600 0.102 0.000 1.032 143 S CA 1.304 59.533 58.200 0.048 0.000 1.005 143 S CB -0.070 63.145 63.200 0.025 0.000 0.867 143 S HN 0.445 nan 8.310 nan 0.000 0.449 144 A N 0.216 123.062 122.820 0.044 0.000 1.969 144 A HA -0.015 4.298 4.320 -0.012 0.000 0.218 144 A C 2.348 179.945 177.584 0.022 0.000 1.169 144 A CA 1.978 54.032 52.037 0.029 0.000 0.635 144 A CB -1.145 17.856 19.000 0.001 0.000 0.810 144 A HN 0.574 nan 8.150 nan 0.000 0.445 145 S N -1.357 114.357 115.700 0.023 0.000 2.345 145 S HA -0.159 4.304 4.470 -0.012 0.000 0.220 145 S C 1.778 176.385 174.600 0.011 0.000 1.031 145 S CA 1.572 59.768 58.200 -0.008 0.000 0.996 145 S CB -0.528 62.668 63.200 -0.007 0.000 0.882 145 S HN 0.581 nan 8.310 nan 0.000 0.445 146 F N 2.366 122.300 119.950 -0.027 0.000 2.126 146 F HA -0.103 4.417 4.527 -0.011 0.000 0.299 146 F C 2.025 177.852 175.800 0.045 0.000 1.096 146 F CA 2.176 60.203 58.000 0.044 0.000 1.255 146 F CB -0.778 38.309 39.000 0.145 0.000 0.997 146 F HN 0.334 nan 8.300 nan 0.000 0.479 147 D N -0.794 119.661 120.400 0.093 0.000 2.097 147 D HA -0.177 4.455 4.640 -0.012 0.000 0.195 147 D C 2.107 178.354 176.300 -0.088 0.000 0.989 147 D CA 2.085 56.088 54.000 0.006 0.000 0.827 147 D CB -0.360 40.476 40.800 0.060 0.000 0.966 147 D HN 0.280 nan 8.370 nan 0.000 0.456 148 T N 0.178 114.681 114.554 -0.086 0.000 2.720 148 T HA -0.120 4.223 4.350 -0.012 0.000 0.268 148 T C 2.043 176.657 174.700 -0.143 0.000 1.037 148 T CA 1.015 63.056 62.100 -0.099 0.000 1.144 148 T CB -0.329 68.478 68.868 -0.101 0.000 0.864 148 T HN 0.169 nan 8.240 nan 0.000 0.444 149 L N 0.168 121.217 121.223 -0.291 0.000 2.046 149 L HA -0.096 4.237 4.340 -0.012 0.000 0.208 149 L C 2.764 179.535 176.870 -0.165 0.000 1.077 149 L CA 0.906 55.471 54.840 -0.459 0.000 0.747 149 L CB -0.557 41.027 42.059 -0.791 0.000 0.896 149 L HN 0.254 nan 8.230 nan 0.000 0.432 150 M N -0.814 118.628 119.600 -0.264 0.000 2.132 150 M HA -0.174 4.299 4.480 -0.012 0.000 0.263 150 M C 2.631 179.017 176.300 0.143 0.000 1.065 150 M CA 1.526 56.772 55.300 -0.089 0.000 1.122 150 M CB -1.247 31.225 32.600 -0.214 0.000 1.365 150 M HN 0.215 nan 8.290 nan 0.000 0.411 151 S N -0.747 114.973 115.700 0.032 0.000 2.387 151 S HA -0.234 4.229 4.470 -0.012 0.000 0.230 151 S C 1.921 176.564 174.600 0.071 0.000 1.035 151 S CA 1.659 59.869 58.200 0.017 0.000 1.014 151 S CB -0.442 62.748 63.200 -0.017 0.000 0.836 151 S HN 0.627 nan 8.310 nan 0.000 0.466 152 H N -0.488 118.607 119.070 0.042 0.000 2.389 152 H HA -0.096 4.453 4.556 -0.012 0.000 0.299 152 H C 2.310 177.698 175.328 0.100 0.000 1.081 152 H CA 1.542 57.656 56.048 0.111 0.000 1.345 152 H CB -0.199 29.724 29.762 0.268 0.000 1.393 152 H HN 0.699 nan 8.280 nan 0.000 0.520 153 H N 0.573 119.738 119.070 0.157 0.000 2.389 153 H HA -0.099 4.450 4.556 -0.011 0.000 0.299 153 H C 2.094 177.367 175.328 -0.091 0.000 1.081 153 H CA 1.282 57.339 56.048 0.014 0.000 1.345 153 H CB -0.350 29.413 29.762 0.001 0.000 1.393 153 H HN 0.396 nan 8.280 nan 0.000 0.520 154 L N 0.711 121.485 121.223 -0.748 0.000 2.046 154 L HA -0.156 4.177 4.340 -0.012 0.000 0.208 154 L C 2.815 179.503 176.870 -0.303 0.000 1.077 154 L CA 1.566 55.875 54.840 -0.884 0.000 0.747 154 L CB -0.357 41.385 42.059 -0.528 0.000 0.896 154 L HN 0.329 nan 8.230 nan 0.000 0.432 155 E N 0.163 120.293 120.200 -0.116 0.000 2.031 155 E HA -0.227 4.116 4.350 -0.012 0.000 0.193 155 E C 2.307 178.928 176.600 0.034 0.000 0.994 155 E CA 1.256 57.652 56.400 -0.006 0.000 0.800 155 E CB -0.184 29.529 29.700 0.022 0.000 0.752 155 E HN 0.426 nan 8.360 nan 0.000 0.447 156 L N 1.102 122.340 121.223 0.026 0.000 1.989 156 L HA -0.199 4.134 4.340 -0.012 0.000 0.211 156 L C 1.544 178.432 176.870 0.030 0.000 1.071 156 L CA 1.132 55.964 54.840 -0.013 0.000 0.749 156 L CB -0.377 41.593 42.059 -0.149 0.000 0.890 156 L HN 0.142 nan 8.230 nan 0.000 0.431 157 D N -2.398 118.051 120.400 0.082 0.000 2.398 157 D HA 0.008 4.641 4.640 -0.012 0.000 0.210 157 D C 0.890 177.438 176.300 0.413 0.000 1.094 157 D CA 0.293 54.461 54.000 0.281 0.000 0.839 157 D CB 0.533 41.527 40.800 0.324 0.000 0.963 157 D HN 0.336 nan 8.370 nan 0.000 0.506 158 Y N 0.966 121.256 120.300 -0.018 0.000 2.500 158 Y HA 0.149 4.692 4.550 -0.012 0.000 0.246 158 Y C 0.787 176.701 175.900 0.023 0.000 1.146 158 Y CA -0.634 57.468 58.100 0.004 0.000 1.230 158 Y CB -0.020 38.405 38.460 -0.057 0.000 1.214 158 Y HN -0.264 nan 8.280 nan 0.000 0.526 159 T N 0.880 115.535 114.554 0.169 0.000 2.905 159 T HA 0.293 4.636 4.350 -0.012 0.000 0.299 159 T C 1.319 176.078 174.700 0.098 0.000 1.024 159 T CA 1.396 63.561 62.100 0.107 0.000 1.151 159 T CB 0.076 68.996 68.868 0.086 0.000 0.987 159 T HN 0.685 nan 8.240 nan 0.000 0.535 160 G N 2.714 111.561 108.800 0.078 0.000 2.153 160 G HA2 -0.291 3.662 3.960 -0.012 0.000 0.252 160 G HA3 -0.291 3.662 3.960 -0.012 0.000 0.252 160 G C 0.880 175.846 174.900 0.111 0.000 0.994 160 G CA 0.292 45.439 45.100 0.078 0.000 0.698 160 G HN 0.761 nan 8.290 nan 0.000 0.521 161 I N 0.912 121.554 120.570 0.120 0.000 2.335 161 I HA 0.113 4.276 4.170 -0.012 0.000 0.251 161 I C 2.697 179.007 176.117 0.322 0.000 1.129 161 I CA 2.408 63.812 61.300 0.174 0.000 1.402 161 I CB -0.324 37.739 38.000 0.105 0.000 1.069 161 I HN 0.512 nan 8.210 nan 0.000 0.424 162 A N 0.138 123.072 122.820 0.190 0.000 2.070 162 A HA 0.040 4.353 4.320 -0.012 0.000 0.220 162 A C 2.301 180.173 177.584 0.479 0.000 1.159 162 A CA 1.490 53.700 52.037 0.289 0.000 0.656 162 A CB -0.931 18.110 19.000 0.069 0.000 0.800 162 A HN 0.531 nan 8.150 nan 0.000 0.453 163 A N -0.884 122.105 122.820 0.281 0.000 2.267 163 A HA 0.203 4.516 4.320 -0.012 0.000 0.213 163 A C 1.618 179.295 177.584 0.156 0.000 1.192 163 A CA 0.459 52.614 52.037 0.197 0.000 0.851 163 A CB -0.039 19.024 19.000 0.105 0.000 0.881 163 A HN 0.445 nan 8.150 nan 0.000 0.494 164 K N -1.541 118.982 120.400 0.205 0.000 2.404 164 K HA 0.221 4.534 4.320 -0.012 0.000 0.194 164 K C -0.725 175.874 176.600 -0.003 0.000 1.023 164 K CA 0.185 56.533 56.287 0.103 0.000 1.094 164 K CB 0.182 32.756 32.500 0.122 0.000 0.841 164 K HN 0.519 nan 8.250 nan 0.000 0.523 165 Y N -0.304 119.877 120.300 -0.198 0.000 2.592 165 Y HA 0.092 4.635 4.550 -0.011 0.000 0.334 165 Y C -1.527 174.056 175.900 -0.529 0.000 1.136 165 Y CA -1.597 56.152 58.100 -0.586 0.000 1.042 165 Y CB 1.713 39.540 38.460 -1.055 0.000 1.325 165 Y HN -0.154 nan 8.280 nan 0.000 0.457 166 D N 3.602 123.241 120.400 -1.268 0.000 2.608 166 D HA 0.062 4.695 4.640 -0.012 0.000 0.224 166 D C 0.077 176.089 176.300 -0.480 0.000 1.123 166 D CA 0.120 53.707 54.000 -0.688 0.000 1.030 166 D CB -0.261 40.179 40.800 -0.601 0.000 1.093 166 D HN 0.588 nan 8.370 nan 0.000 0.497 167 W N 2.180 123.379 121.300 -0.169 0.000 2.363 167 W HA -0.121 4.532 4.660 -0.012 0.000 0.296 167 W C 2.433 178.741 176.519 -0.351 0.000 1.212 167 W CA 0.762 58.002 57.345 -0.174 0.000 1.260 167 W CB -0.360 28.935 29.460 -0.276 0.000 1.131 167 W HN 0.393 nan 8.180 nan 0.000 0.530 168 A N 0.879 123.494 122.820 -0.341 0.000 1.917 168 A HA -0.159 4.154 4.320 -0.012 0.000 0.219 168 A C 2.109 179.655 177.584 -0.062 0.000 1.182 168 A CA 2.497 54.423 52.037 -0.185 0.000 0.633 168 A CB -1.339 17.623 19.000 -0.063 0.000 0.819 168 A HN 0.225 nan 8.150 nan 0.000 0.448 169 A N -0.456 122.319 122.820 -0.076 0.000 2.131 169 A HA -0.021 4.292 4.320 -0.012 0.000 0.220 169 A C 2.040 179.621 177.584 -0.005 0.000 1.158 169 A CA 1.418 53.426 52.037 -0.048 0.000 0.665 169 A CB -0.602 18.345 19.000 -0.089 0.000 0.795 169 A HN 0.526 nan 8.150 nan 0.000 0.460 170 L N -1.883 119.354 121.223 0.024 0.000 2.156 170 L HA 0.032 4.365 4.340 -0.012 0.000 0.208 170 L C 2.392 179.293 176.870 0.051 0.000 1.095 170 L CA 0.824 55.699 54.840 0.057 0.000 0.770 170 L CB -0.734 41.389 42.059 0.107 0.000 0.914 170 L HN 0.570 nan 8.230 nan 0.000 0.439 171 G N -0.513 108.311 108.800 0.039 0.000 3.078 171 G HA2 -0.396 3.557 3.960 -0.012 0.000 0.227 171 G HA3 -0.396 3.557 3.960 -0.012 0.000 0.227 171 G C 0.271 175.219 174.900 0.079 0.000 1.306 171 G CA 0.752 45.883 45.100 0.052 0.000 0.841 171 G HN 0.521 nan 8.290 nan 0.000 0.530 172 H N -1.179 117.880 119.070 -0.019 0.000 2.877 172 H HA 0.650 5.199 4.556 -0.012 0.000 0.347 172 H C -1.056 174.225 175.328 -0.079 0.000 1.042 172 H CA 0.010 56.029 56.048 -0.048 0.000 1.276 172 H CB 2.163 31.891 29.762 -0.057 0.000 1.681 172 H HN 0.686 nan 8.280 nan 0.000 0.521 173 V N 6.419 126.079 119.914 -0.424 0.000 2.540 173 V HA 0.574 4.687 4.120 -0.012 0.000 0.302 173 V C -1.329 174.566 176.094 -0.332 0.000 1.035 173 V CA -0.540 61.604 62.300 -0.260 0.000 0.873 173 V CB 1.644 33.420 31.823 -0.079 0.000 0.992 173 V HN 0.629 nan 8.190 nan 0.000 0.428 174 V N 5.989 125.712 119.914 -0.319 0.000 2.350 174 V HA 0.409 4.522 4.120 -0.012 0.000 0.276 174 V C -0.196 175.863 176.094 -0.058 0.000 1.028 174 V CA -0.474 61.709 62.300 -0.195 0.000 0.860 174 V CB 1.518 33.176 31.823 -0.274 0.000 0.990 174 V HN 0.922 nan 8.190 nan 0.000 0.453 175 D N 4.500 124.906 120.400 0.011 0.000 2.411 175 D HA 0.201 4.834 4.640 -0.012 0.000 0.225 175 D C -0.210 176.157 176.300 0.112 0.000 1.156 175 D CA -0.106 53.934 54.000 0.067 0.000 0.874 175 D CB 1.404 42.243 40.800 0.065 0.000 1.034 175 D HN 0.284 nan 8.370 nan 0.000 0.502 176 V N 3.438 123.434 119.914 0.136 0.000 2.415 176 V HA 0.392 4.505 4.120 -0.012 0.000 0.267 176 V C 1.479 177.694 176.094 0.201 0.000 1.042 176 V CA 0.192 62.594 62.300 0.170 0.000 1.000 176 V CB 0.568 32.467 31.823 0.127 0.000 1.015 176 V HN 0.828 nan 8.190 nan 0.000 0.478 177 G N 4.248 113.207 108.800 0.266 0.000 2.212 177 G HA2 -0.169 3.784 3.960 -0.012 0.000 0.255 177 G HA3 -0.169 3.784 3.960 -0.012 0.000 0.255 177 G C 0.786 175.781 174.900 0.159 0.000 1.062 177 G CA -0.005 45.258 45.100 0.270 0.000 0.815 177 G HN 1.276 nan 8.290 nan 0.000 0.497 178 G N -0.347 108.529 108.800 0.126 0.000 2.882 178 G HA2 0.493 4.446 3.960 -0.012 0.000 0.206 178 G HA3 0.493 4.446 3.960 -0.012 0.000 0.206 178 G C 1.723 176.683 174.900 0.100 0.000 1.155 178 G CA 1.442 46.611 45.100 0.115 0.000 0.800 178 G HN 2.096 nan 8.290 nan 0.000 0.524 179 G N 0.264 109.119 108.800 0.092 0.000 2.566 179 G HA2 -0.280 3.673 3.960 -0.012 0.000 0.280 179 G HA3 -0.280 3.673 3.960 -0.012 0.000 0.280 179 G C 1.420 176.341 174.900 0.036 0.000 1.225 179 G CA 1.222 46.375 45.100 0.089 0.000 0.966 179 G HN 1.333 nan 8.290 nan 0.000 0.560 180 S N 0.448 116.156 115.700 0.015 0.000 2.701 180 S HA 0.416 4.879 4.470 -0.012 0.000 0.220 180 S C 2.002 176.525 174.600 -0.129 0.000 0.954 180 S CA 1.117 59.280 58.200 -0.062 0.000 0.936 180 S CB 0.005 63.173 63.200 -0.053 0.000 0.777 180 S HN 2.803 nan 8.310 nan 0.000 0.518 181 G N 0.291 109.070 108.800 -0.035 0.000 2.147 181 G HA2 -0.209 3.744 3.960 -0.012 0.000 0.244 181 G HA3 -0.209 3.744 3.960 -0.012 0.000 0.244 181 G C 0.867 175.811 174.900 0.074 0.000 1.005 181 G CA 0.127 45.252 45.100 0.042 0.000 0.713 181 G HN 0.886 nan 8.290 nan 0.000 0.515 182 G N 0.160 108.973 108.800 0.021 0.000 2.421 182 G HA2 0.048 4.001 3.960 -0.012 0.000 0.216 182 G HA3 0.048 4.001 3.960 -0.012 0.000 0.216 182 G C 1.741 176.653 174.900 0.020 0.000 1.171 182 G CA 1.634 46.740 45.100 0.011 0.000 0.775 182 G HN 1.082 nan 8.290 nan 0.000 0.543 183 L N 0.043 121.280 121.223 0.022 0.000 2.017 183 L HA 0.101 4.434 4.340 -0.012 0.000 0.208 183 L C 2.495 179.339 176.870 -0.044 0.000 1.073 183 L CA 1.506 56.355 54.840 0.016 0.000 0.745 183 L CB -0.642 41.464 42.059 0.078 0.000 0.894 183 L HN 0.162 nan 8.230 nan 0.000 0.432 184 L N -0.833 120.392 121.223 0.003 0.000 2.083 184 L HA -0.163 4.170 4.340 -0.012 0.000 0.209 184 L C 2.737 179.588 176.870 -0.030 0.000 1.083 184 L CA 2.019 56.835 54.840 -0.040 0.000 0.752 184 L CB -0.999 41.090 42.059 0.049 0.000 0.899 184 L HN 0.541 nan 8.230 nan 0.000 0.433 185 S N -0.863 114.893 115.700 0.092 0.000 2.359 185 S HA -0.200 4.263 4.470 -0.012 0.000 0.224 185 S C 2.177 176.771 174.600 -0.010 0.000 1.035 185 S CA 1.345 59.600 58.200 0.091 0.000 1.018 185 S CB -0.417 62.873 63.200 0.150 0.000 0.876 185 S HN 0.598 nan 8.310 nan 0.000 0.448 186 A N 1.358 124.159 122.820 -0.031 0.000 1.933 186 A HA 0.085 4.398 4.320 -0.012 0.000 0.218 186 A C 2.263 179.782 177.584 -0.109 0.000 1.175 186 A CA 1.418 53.420 52.037 -0.058 0.000 0.628 186 A CB -0.724 18.250 19.000 -0.044 0.000 0.814 186 A HN 0.593 nan 8.150 nan 0.000 0.444 187 L N -1.178 119.937 121.223 -0.180 0.000 2.027 187 L HA -0.141 4.192 4.340 -0.012 0.000 0.206 187 L C 2.343 179.173 176.870 -0.066 0.000 1.074 187 L CA 0.677 55.386 54.840 -0.218 0.000 0.745 187 L CB -0.589 41.190 42.059 -0.467 0.000 0.898 187 L HN 0.267 nan 8.230 nan 0.000 0.433 188 L N -0.443 120.722 121.223 -0.097 0.000 2.141 188 L HA -0.145 4.188 4.340 -0.012 0.000 0.209 188 L C 2.585 179.423 176.870 -0.054 0.000 1.094 188 L CA 1.765 56.560 54.840 -0.075 0.000 0.763 188 L CB -1.329 40.645 42.059 -0.143 0.000 0.908 188 L HN 0.192 nan 8.230 nan 0.000 0.437 189 T N -0.698 113.818 114.554 -0.063 0.000 2.821 189 T HA -0.107 4.236 4.350 -0.012 0.000 0.267 189 T C 1.932 176.582 174.700 -0.083 0.000 1.046 189 T CA 1.246 63.310 62.100 -0.059 0.000 1.139 189 T CB -0.147 68.693 68.868 -0.048 0.000 0.871 189 T HN 0.406 nan 8.240 nan 0.000 0.454 190 A N 0.859 123.602 122.820 -0.129 0.000 1.935 190 A HA 0.025 4.338 4.320 -0.012 0.000 0.214 190 A C 0.900 178.264 177.584 -0.366 0.000 1.178 190 A CA 0.622 52.504 52.037 -0.259 0.000 0.640 190 A CB -0.156 18.637 19.000 -0.344 0.000 0.825 190 A HN 0.509 nan 8.150 nan 0.000 0.447 191 H N 0.491 119.548 119.070 -0.022 0.000 2.690 191 H HA 0.266 4.815 4.556 -0.012 0.000 0.280 191 H C -0.029 175.286 175.328 -0.023 0.000 1.138 191 H CA -0.229 55.818 56.048 -0.003 0.000 1.241 191 H CB 0.641 30.419 29.762 0.026 0.000 1.394 191 H HN 0.599 nan 8.280 nan 0.000 0.489 192 E N 1.210 121.439 120.200 0.048 0.000 2.338 192 E HA -0.113 4.230 4.350 -0.012 0.000 0.197 192 E C 0.145 176.759 176.600 0.023 0.000 1.007 192 E CA 0.819 57.229 56.400 0.017 0.000 0.849 192 E CB 0.294 29.994 29.700 -0.000 0.000 0.774 192 E HN 0.490 nan 8.360 nan 0.000 0.506 193 D N 0.025 120.454 120.400 0.049 0.000 2.368 193 D HA 0.088 4.721 4.640 -0.012 0.000 0.218 193 D C -0.624 175.696 176.300 0.033 0.000 1.112 193 D CA -0.082 53.939 54.000 0.036 0.000 0.834 193 D CB 0.411 41.234 40.800 0.040 0.000 0.953 193 D HN -0.028 nan 8.370 nan 0.000 0.505 194 L N 0.953 122.197 121.223 0.035 0.000 2.325 194 L HA 0.515 4.848 4.340 -0.012 0.000 0.279 194 L C -0.044 176.798 176.870 -0.047 0.000 1.054 194 L CA -0.391 54.452 54.840 0.005 0.000 0.804 194 L CB 1.299 43.370 42.059 0.020 0.000 1.200 194 L HN -0.053 nan 8.230 nan 0.000 0.436 195 S N 2.367 118.022 115.700 -0.075 0.000 2.600 195 S HA 1.034 5.497 4.470 -0.012 0.000 0.300 195 S C -0.374 173.960 174.600 -0.443 0.000 1.087 195 S CA -0.146 57.977 58.200 -0.128 0.000 0.965 195 S CB 1.792 65.035 63.200 0.072 0.000 1.089 195 S HN 1.120 nan 8.310 nan 0.000 0.496 196 G N 0.070 108.563 108.800 -0.511 0.000 2.623 196 G HA2 0.654 4.607 3.960 -0.012 0.000 0.290 196 G HA3 0.654 4.607 3.960 -0.012 0.000 0.290 196 G C -1.070 173.634 174.900 -0.326 0.000 1.437 196 G CA -0.195 44.476 45.100 -0.714 0.000 0.798 196 G HN 1.351 nan 8.290 nan 0.000 0.488 197 T N -2.367 112.087 114.554 -0.168 0.000 2.893 197 T HA 0.670 5.013 4.350 -0.012 0.000 0.293 197 T C -0.960 173.787 174.700 0.077 0.000 1.027 197 T CA -0.684 61.443 62.100 0.046 0.000 0.988 197 T CB 1.843 70.815 68.868 0.173 0.000 1.043 197 T HN 0.715 nan 8.240 nan 0.000 0.461 198 V N 4.279 124.290 119.914 0.162 0.000 2.407 198 V HA 0.498 4.611 4.120 -0.012 0.000 0.278 198 V C -0.314 175.853 176.094 0.121 0.000 1.037 198 V CA -0.912 61.486 62.300 0.163 0.000 0.900 198 V CB 1.317 33.276 31.823 0.226 0.000 0.983 198 V HN 0.849 nan 8.190 nan 0.000 0.459 199 L N 5.865 127.147 121.223 0.099 0.000 2.319 199 L HA 0.707 5.040 4.340 -0.012 0.000 0.281 199 L C -0.910 175.979 176.870 0.032 0.000 1.005 199 L CA 0.456 55.339 54.840 0.071 0.000 0.828 199 L CB 1.127 43.244 42.059 0.097 0.000 1.227 199 L HN 0.778 nan 8.230 nan 0.000 0.415 200 D N 3.043 123.428 120.400 -0.026 0.000 2.851 200 D HA 0.357 4.989 4.640 -0.012 0.000 0.339 200 D C -0.832 175.388 176.300 -0.134 0.000 1.347 200 D CA -0.387 53.552 54.000 -0.102 0.000 0.888 200 D CB 1.655 42.425 40.800 -0.051 0.000 1.431 200 D HN 0.413 nan 8.370 nan 0.000 0.509 201 L N 1.464 122.588 121.223 -0.165 0.000 2.468 201 L HA 0.274 4.607 4.340 -0.012 0.000 0.254 201 L C 2.179 179.005 176.870 -0.073 0.000 1.171 201 L CA -0.322 54.438 54.840 -0.133 0.000 0.809 201 L CB 0.369 42.337 42.059 -0.152 0.000 1.155 201 L HN 0.487 nan 8.230 nan 0.000 0.473 202 Q N 0.982 120.749 119.800 -0.055 0.000 2.082 202 Q HA -0.250 4.083 4.340 -0.012 0.000 0.211 202 Q C 1.877 177.860 176.000 -0.029 0.000 1.002 202 Q CA 2.234 58.014 55.803 -0.038 0.000 0.868 202 Q CB -0.387 28.332 28.738 -0.032 0.000 0.931 202 Q HN 0.996 nan 8.270 nan 0.000 0.414 203 G N 0.882 109.668 108.800 -0.023 0.000 2.587 203 G HA2 -0.252 3.701 3.960 -0.012 0.000 0.217 203 G HA3 -0.252 3.701 3.960 -0.012 0.000 0.217 203 G C -1.088 173.810 174.900 -0.004 0.000 1.240 203 G CA 1.103 46.198 45.100 -0.009 0.000 0.794 203 G HN 0.335 nan 8.290 nan 0.000 0.580 204 P HA -0.008 nan 4.420 nan 0.000 0.216 204 P C 2.248 179.536 177.300 -0.020 0.000 1.153 204 P CA 2.031 65.135 63.100 0.008 0.000 0.848 204 P CB -0.207 31.509 31.700 0.027 0.000 0.787 205 A N -0.631 122.177 122.820 -0.020 0.000 1.917 205 A HA -0.217 4.096 4.320 -0.012 0.000 0.219 205 A C 2.342 179.920 177.584 -0.010 0.000 1.182 205 A CA 2.357 54.388 52.037 -0.010 0.000 0.633 205 A CB -1.593 17.403 19.000 -0.007 0.000 0.819 205 A HN 0.137 nan 8.150 nan 0.000 0.448 206 S N -0.408 115.282 115.700 -0.016 0.000 2.383 206 S HA 0.036 4.499 4.470 -0.012 0.000 0.227 206 S C 2.290 176.885 174.600 -0.008 0.000 1.026 206 S CA 1.035 59.232 58.200 -0.005 0.000 0.981 206 S CB -0.405 62.785 63.200 -0.016 0.000 0.818 206 S HN 0.803 nan 8.310 nan 0.000 0.472 207 A N 1.558 124.354 122.820 -0.041 0.000 1.930 207 A HA 0.152 4.465 4.320 -0.012 0.000 0.217 207 A C 2.327 179.806 177.584 -0.174 0.000 1.175 207 A CA 1.607 53.600 52.037 -0.074 0.000 0.627 207 A CB -0.985 17.983 19.000 -0.054 0.000 0.815 207 A HN 0.499 nan 8.150 nan 0.000 0.443 208 A N -1.167 121.514 122.820 -0.232 0.000 1.898 208 A HA -0.212 4.101 4.320 -0.012 0.000 0.216 208 A C 2.144 179.243 177.584 -0.809 0.000 1.181 208 A CA 1.691 53.391 52.037 -0.563 0.000 0.620 208 A CB -0.965 17.787 19.000 -0.414 0.000 0.819 208 A HN 0.748 nan 8.150 nan 0.000 0.442 209 H N 0.060 118.903 119.070 -0.378 0.000 2.421 209 H HA -0.041 4.508 4.556 -0.012 0.000 0.298 209 H C 2.147 177.396 175.328 -0.132 0.000 1.087 209 H CA 1.680 57.636 56.048 -0.153 0.000 1.330 209 H CB -0.038 29.713 29.762 -0.019 0.000 1.388 209 H HN 0.475 nan 8.280 nan 0.000 0.526 210 R N 0.150 120.581 120.500 -0.115 0.000 2.092 210 R HA -0.067 4.266 4.340 -0.012 0.000 0.231 210 R C 2.716 178.914 176.300 -0.169 0.000 1.119 210 R CA 0.958 57.000 56.100 -0.097 0.000 0.970 210 R CB -0.146 30.131 30.300 -0.039 0.000 0.864 210 R HN 0.276 nan 8.270 nan 0.000 0.440 211 R N 0.492 120.827 120.500 -0.274 0.000 2.073 211 R HA -0.140 4.193 4.340 -0.012 0.000 0.234 211 R C 1.800 178.041 176.300 -0.099 0.000 1.134 211 R CA 1.586 57.544 56.100 -0.235 0.000 0.952 211 R CB -0.176 29.908 30.300 -0.360 0.000 0.850 211 R HN 0.087 nan 8.270 nan 0.000 0.433 212 F N 1.182 121.066 119.950 -0.110 0.000 2.216 212 F HA -0.123 4.397 4.527 -0.011 0.000 0.300 212 F C 2.179 177.889 175.800 -0.150 0.000 1.085 212 F CA 0.720 58.645 58.000 -0.125 0.000 1.326 212 F CB -0.821 38.099 39.000 -0.135 0.000 1.027 212 F HN 0.032 nan 8.300 nan 0.000 0.497 213 L N -0.594 120.596 121.223 -0.054 0.000 2.027 213 L HA -0.208 4.125 4.340 -0.012 0.000 0.206 213 L C 2.395 179.250 176.870 -0.026 0.000 1.074 213 L CA 1.475 56.266 54.840 -0.081 0.000 0.745 213 L CB -0.681 41.297 42.059 -0.136 0.000 0.898 213 L HN 0.046 nan 8.230 nan 0.000 0.433 214 D N -0.165 120.218 120.400 -0.028 0.000 2.104 214 D HA -0.170 4.462 4.640 -0.012 0.000 0.194 214 D C 1.874 178.176 176.300 0.002 0.000 0.994 214 D CA 2.126 56.118 54.000 -0.014 0.000 0.830 214 D CB 0.102 40.888 40.800 -0.024 0.000 0.959 214 D HN 0.377 nan 8.370 nan 0.000 0.452 215 T N -2.965 111.603 114.554 0.024 0.000 3.188 215 T HA 0.351 4.694 4.350 -0.012 0.000 0.250 215 T C 1.334 176.047 174.700 0.021 0.000 1.077 215 T CA 0.568 62.684 62.100 0.027 0.000 0.967 215 T CB 0.394 69.290 68.868 0.046 0.000 1.006 215 T HN 0.182 nan 8.240 nan 0.000 0.552 216 G N 1.286 110.096 108.800 0.017 0.000 2.221 216 G HA2 -0.226 3.727 3.960 -0.012 0.000 0.265 216 G HA3 -0.226 3.727 3.960 -0.012 0.000 0.265 216 G C 0.460 175.356 174.900 -0.007 0.000 1.041 216 G CA 0.473 45.575 45.100 0.003 0.000 0.807 216 G HN 0.593 nan 8.290 nan 0.000 0.502 217 L N -0.310 120.914 121.223 0.002 0.000 2.590 217 L HA 0.175 4.508 4.340 -0.012 0.000 0.227 217 L C 2.595 179.392 176.870 -0.121 0.000 1.099 217 L CA 0.734 55.530 54.840 -0.073 0.000 0.872 217 L CB 0.073 42.062 42.059 -0.116 0.000 1.088 217 L HN 0.249 nan 8.230 nan 0.000 0.479 218 S N 0.572 116.253 115.700 -0.031 0.000 2.461 218 S HA -0.179 4.284 4.470 -0.012 0.000 0.246 218 S C 1.975 176.553 174.600 -0.037 0.000 1.007 218 S CA 1.381 59.567 58.200 -0.022 0.000 0.976 218 S CB -0.261 62.932 63.200 -0.012 0.000 0.763 218 S HN 0.652 nan 8.310 nan 0.000 0.508 219 G N 0.672 109.445 108.800 -0.046 0.000 2.403 219 G HA2 -0.113 3.840 3.960 -0.012 0.000 0.216 219 G HA3 -0.113 3.840 3.960 -0.012 0.000 0.216 219 G C 1.479 176.350 174.900 -0.049 0.000 1.154 219 G CA 0.161 45.241 45.100 -0.033 0.000 0.784 219 G HN 0.445 nan 8.290 nan 0.000 0.538 220 R N -0.328 120.114 120.500 -0.096 0.000 2.335 220 R HA 0.459 4.792 4.340 -0.012 0.000 0.210 220 R C 0.424 176.615 176.300 -0.182 0.000 0.892 220 R CA 0.283 56.319 56.100 -0.106 0.000 1.048 220 R CB 0.782 31.018 30.300 -0.107 0.000 1.067 220 R HN 0.283 nan 8.270 nan 0.000 0.524 221 A N 1.727 124.366 122.820 -0.303 0.000 2.350 221 A HA 0.460 4.773 4.320 -0.012 0.000 0.324 221 A C -0.596 176.837 177.584 -0.251 0.000 1.118 221 A CA -0.635 51.101 52.037 -0.502 0.000 0.783 221 A CB 1.243 19.451 19.000 -1.320 0.000 1.236 221 A HN 0.152 nan 8.150 nan 0.000 0.457 222 Q N 0.398 120.160 119.800 -0.063 0.000 2.683 222 Q HA 0.857 5.190 4.340 -0.012 0.000 0.302 222 Q C -1.717 174.440 176.000 0.261 0.000 1.042 222 Q CA -0.914 54.978 55.803 0.149 0.000 0.773 222 Q CB 1.848 30.656 28.738 0.117 0.000 1.508 222 Q HN 0.488 nan 8.270 nan 0.000 0.459 223 V N 0.379 120.444 119.914 0.251 0.000 2.876 223 V HA 0.590 4.703 4.120 -0.012 0.000 0.312 223 V C -1.111 175.054 176.094 0.118 0.000 1.085 223 V CA -0.746 61.679 62.300 0.208 0.000 0.945 223 V CB 2.246 34.198 31.823 0.215 0.000 1.017 223 V HN 0.645 nan 8.190 nan 0.000 0.428 224 V N 3.695 123.662 119.914 0.089 0.000 2.488 224 V HA 0.330 4.443 4.120 -0.012 0.000 0.293 224 V C -0.353 175.755 176.094 0.024 0.000 1.027 224 V CA -0.599 61.733 62.300 0.053 0.000 0.862 224 V CB 1.945 33.805 31.823 0.062 0.000 1.008 224 V HN 0.607 nan 8.190 nan 0.000 0.428 225 V N 4.834 124.750 119.914 0.002 0.000 2.439 225 V HA 0.780 4.893 4.120 -0.012 0.000 0.271 225 V C 0.882 176.958 176.094 -0.030 0.000 1.040 225 V CA 0.855 63.141 62.300 -0.023 0.000 1.002 225 V CB 0.683 32.488 31.823 -0.030 0.000 1.000 225 V HN 1.052 nan 8.190 nan 0.000 0.477 226 G N 3.151 111.918 108.800 -0.055 0.000 2.523 226 G HA2 0.473 4.426 3.960 -0.012 0.000 0.291 226 G HA3 0.473 4.426 3.960 -0.012 0.000 0.291 226 G C -1.234 173.590 174.900 -0.127 0.000 1.450 226 G CA -0.399 44.666 45.100 -0.059 0.000 0.790 226 G HN 0.618 nan 8.290 nan 0.000 0.496 227 S N -0.586 115.046 115.700 -0.113 0.000 2.480 227 S HA 0.514 4.977 4.470 -0.012 0.000 0.286 227 S C 1.004 175.511 174.600 -0.154 0.000 1.180 227 S CA -0.673 57.406 58.200 -0.202 0.000 1.075 227 S CB 0.238 63.409 63.200 -0.049 0.000 0.996 227 S HN 1.058 nan 8.310 nan 0.000 0.487 228 F N 3.198 122.998 119.950 -0.250 0.000 2.805 228 F HA 0.320 4.840 4.527 -0.012 0.000 0.301 228 F C 0.511 176.015 175.800 -0.493 0.000 1.196 228 F CA -0.580 57.205 58.000 -0.358 0.000 1.439 228 F CB -1.390 37.361 39.000 -0.414 0.000 1.117 228 F HN 0.496 nan 8.300 nan 0.000 0.581 229 F N 0.160 120.178 119.950 0.114 0.000 2.754 229 F HA 0.164 4.684 4.527 -0.011 0.000 0.297 229 F C 0.986 176.775 175.800 -0.018 0.000 1.122 229 F CA -0.233 57.770 58.000 0.006 0.000 1.400 229 F CB -0.040 38.931 39.000 -0.049 0.000 1.117 229 F HN -0.122 nan 8.300 nan 0.000 0.587 230 D N 0.049 120.520 120.400 0.119 0.000 2.437 230 D HA 0.247 4.880 4.640 -0.012 0.000 0.259 230 D C -2.344 173.973 176.300 0.028 0.000 1.118 230 D CA -1.727 52.311 54.000 0.063 0.000 1.017 230 D CB 0.323 41.150 40.800 0.044 0.000 1.120 230 D HN -0.228 nan 8.370 nan 0.000 0.541 231 P HA 0.066 nan 4.420 nan 0.000 0.265 231 P C -0.418 176.891 177.300 0.015 0.000 1.193 231 P CA 0.369 63.471 63.100 0.004 0.000 0.765 231 P CB 0.523 32.226 31.700 0.005 0.000 0.823 232 L N 5.460 126.689 121.223 0.011 0.000 2.400 232 L HA 0.483 4.816 4.340 -0.012 0.000 0.264 232 L C -1.884 175.044 176.870 0.097 0.000 1.061 232 L CA -2.384 52.492 54.840 0.061 0.000 0.799 232 L CB 0.298 42.400 42.059 0.072 0.000 1.240 232 L HN 0.185 nan 8.230 nan 0.000 0.461 233 P HA 0.113 nan 4.420 nan 0.000 0.264 233 P C -0.834 176.600 177.300 0.223 0.000 1.229 233 P CA 0.056 63.242 63.100 0.143 0.000 0.780 233 P CB 0.633 32.414 31.700 0.134 0.000 0.808 234 A N 3.087 125.989 122.820 0.138 0.000 2.257 234 A HA 0.650 4.963 4.320 -0.012 0.000 0.289 234 A C 1.476 179.141 177.584 0.136 0.000 1.095 234 A CA 0.262 52.391 52.037 0.155 0.000 0.836 234 A CB -0.098 18.939 19.000 0.061 0.000 1.111 234 A HN 0.736 nan 8.150 nan 0.000 0.497 235 G N -1.575 107.316 108.800 0.150 0.000 2.241 235 G HA2 0.140 4.093 3.960 -0.012 0.000 0.244 235 G HA3 0.140 4.093 3.960 -0.012 0.000 0.244 235 G C 0.726 175.684 174.900 0.096 0.000 0.998 235 G CA 0.538 45.692 45.100 0.089 0.000 0.621 235 G HN 2.154 nan 8.290 nan 0.000 0.519 236 A N 0.396 123.298 122.820 0.136 0.000 2.406 236 A HA 0.617 4.930 4.320 -0.012 0.000 0.243 236 A C 1.765 179.404 177.584 0.091 0.000 1.082 236 A CA 1.252 53.317 52.037 0.047 0.000 0.786 236 A CB 0.371 19.258 19.000 -0.188 0.000 1.029 236 A HN 1.538 nan 8.150 nan 0.000 0.495 237 G N 0.219 109.056 108.800 0.062 0.000 2.511 237 G HA2 0.408 4.361 3.960 -0.012 0.000 0.217 237 G HA3 0.408 4.361 3.960 -0.012 0.000 0.217 237 G C 0.615 175.563 174.900 0.081 0.000 1.133 237 G CA 0.877 46.025 45.100 0.079 0.000 0.792 237 G HN 1.456 nan 8.290 nan 0.000 0.539 238 G N -1.383 107.408 108.800 -0.015 0.000 2.733 238 G HA2 0.515 4.468 3.960 -0.012 0.000 0.297 238 G HA3 0.515 4.468 3.960 -0.012 0.000 0.297 238 G C -2.113 172.660 174.900 -0.212 0.000 1.422 238 G CA -0.729 44.378 45.100 0.012 0.000 0.942 238 G HN -0.009 nan 8.290 nan 0.000 0.510 239 Y N 0.585 120.912 120.300 0.045 0.000 2.331 239 Y HA 0.526 5.069 4.550 -0.012 0.000 0.334 239 Y C 0.141 176.060 175.900 0.031 0.000 0.960 239 Y CA -0.871 57.254 58.100 0.041 0.000 1.130 239 Y CB 2.508 40.977 38.460 0.015 0.000 1.164 239 Y HN 0.367 nan 8.280 nan 0.000 0.458 240 V N 5.384 125.382 119.914 0.141 0.000 2.427 240 V HA 0.365 4.478 4.120 -0.012 0.000 0.286 240 V C -0.210 175.945 176.094 0.103 0.000 1.034 240 V CA -0.786 61.592 62.300 0.130 0.000 0.893 240 V CB 1.564 33.486 31.823 0.166 0.000 0.982 240 V HN 0.606 nan 8.190 nan 0.000 0.452 241 L N 4.214 125.478 121.223 0.068 0.000 2.387 241 L HA 0.381 4.714 4.340 -0.012 0.000 0.259 241 L C 0.309 177.215 176.870 0.060 0.000 1.050 241 L CA 0.092 54.943 54.840 0.018 0.000 0.922 241 L CB 1.467 43.492 42.059 -0.057 0.000 1.280 241 L HN 0.665 nan 8.230 nan 0.000 0.449 242 S N 2.761 118.535 115.700 0.123 0.000 2.399 242 S HA 0.525 4.988 4.470 -0.012 0.000 0.301 242 S C 0.955 175.660 174.600 0.175 0.000 1.093 242 S CA 0.196 58.530 58.200 0.223 0.000 1.077 242 S CB 0.551 63.948 63.200 0.328 0.000 0.980 242 S HN 0.786 nan 8.310 nan 0.000 0.494 243 A N 3.533 126.426 122.820 0.122 0.000 2.687 243 A HA -0.122 4.191 4.320 -0.012 0.000 0.299 243 A C 0.798 178.236 177.584 -0.243 0.000 1.497 243 A CA 1.063 53.071 52.037 -0.048 0.000 0.751 243 A CB -2.236 16.858 19.000 0.157 0.000 1.048 243 A HN 0.918 nan 8.150 nan 0.000 0.464 244 V N -0.630 119.129 119.914 -0.260 0.000 2.840 244 V HA 0.005 4.118 4.120 -0.012 0.000 0.234 244 V C 2.332 178.363 176.094 -0.106 0.000 1.159 244 V CA 1.071 63.299 62.300 -0.120 0.000 1.194 244 V CB -0.511 31.255 31.823 -0.095 0.000 0.971 244 V HN 0.615 nan 8.190 nan 0.000 0.494 245 L N 1.293 122.433 121.223 -0.138 0.000 2.051 245 L HA -0.250 4.083 4.340 -0.012 0.000 0.214 245 L C 2.641 179.571 176.870 0.100 0.000 1.076 245 L CA 2.418 57.261 54.840 0.006 0.000 0.758 245 L CB -1.034 41.007 42.059 -0.031 0.000 0.890 245 L HN 0.713 nan 8.230 nan 0.000 0.433 246 H N -2.128 117.008 119.070 0.111 0.000 2.545 246 H HA -0.084 4.465 4.556 -0.012 0.000 0.282 246 H C 1.240 176.593 175.328 0.042 0.000 1.020 246 H CA 0.837 56.938 56.048 0.090 0.000 1.243 246 H CB -0.880 28.932 29.762 0.083 0.000 1.377 246 H HN 0.301 nan 8.280 nan 0.000 0.581 247 D N -0.581 119.901 120.400 0.137 0.000 2.355 247 D HA 0.021 4.654 4.640 -0.012 0.000 0.218 247 D C -0.383 175.545 176.300 -0.619 0.000 1.004 247 D CA 0.381 54.113 54.000 -0.448 0.000 0.880 247 D CB -0.020 40.245 40.800 -0.892 0.000 0.911 247 D HN 0.449 nan 8.370 nan 0.000 0.528 248 W N 0.922 122.279 121.300 0.096 0.000 2.882 248 W HA 0.266 4.919 4.660 -0.012 0.000 0.345 248 W C -0.025 176.577 176.519 0.138 0.000 1.125 248 W CA -1.236 56.196 57.345 0.144 0.000 1.167 248 W CB 0.632 30.170 29.460 0.130 0.000 1.431 248 W HN -0.253 nan 8.180 nan 0.000 0.543 249 D N -0.407 120.238 120.400 0.408 0.000 2.377 249 D HA 0.078 4.711 4.640 -0.012 0.000 0.245 249 D C 0.639 177.076 176.300 0.229 0.000 1.196 249 D CA -0.173 53.983 54.000 0.261 0.000 0.962 249 D CB 0.980 41.918 40.800 0.230 0.000 1.127 249 D HN 0.255 nan 8.370 nan 0.000 0.471 250 D N -0.361 120.131 120.400 0.154 0.000 2.116 250 D HA -0.170 4.463 4.640 -0.012 0.000 0.193 250 D C 1.872 178.234 176.300 0.104 0.000 0.998 250 D CA 0.633 54.701 54.000 0.113 0.000 0.836 250 D CB -0.250 40.599 40.800 0.081 0.000 0.951 250 D HN 0.350 nan 8.370 nan 0.000 0.449 251 L N 1.016 122.303 121.223 0.107 0.000 1.990 251 L HA -0.197 4.136 4.340 -0.012 0.000 0.213 251 L C 1.974 178.905 176.870 0.101 0.000 1.072 251 L CA 1.849 56.742 54.840 0.087 0.000 0.755 251 L CB -0.840 41.267 42.059 0.080 0.000 0.889 251 L HN -0.037 nan 8.230 nan 0.000 0.432 252 S N 0.174 115.973 115.700 0.165 0.000 2.387 252 S HA -0.034 4.429 4.470 -0.012 0.000 0.226 252 S C 2.122 176.775 174.600 0.087 0.000 1.026 252 S CA 0.953 59.278 58.200 0.207 0.000 0.972 252 S CB -0.277 63.137 63.200 0.357 0.000 0.814 252 S HN 0.656 nan 8.310 nan 0.000 0.477 253 A N 1.909 124.787 122.820 0.096 0.000 1.883 253 A HA -0.102 4.211 4.320 -0.012 0.000 0.217 253 A C 2.481 180.027 177.584 -0.062 0.000 1.186 253 A CA 1.938 53.972 52.037 -0.006 0.000 0.624 253 A CB -1.228 17.818 19.000 0.077 0.000 0.822 253 A HN 0.557 nan 8.150 nan 0.000 0.444 254 V N -2.257 117.652 119.914 -0.009 0.000 2.407 254 V HA -0.076 4.036 4.120 -0.012 0.000 0.248 254 V C 2.526 178.595 176.094 -0.042 0.000 1.055 254 V CA 1.873 64.158 62.300 -0.025 0.000 1.049 254 V CB -1.599 30.224 31.823 0.001 0.000 0.662 254 V HN 0.551 nan 8.190 nan 0.000 0.455 255 A N 1.037 123.852 122.820 -0.008 0.000 1.908 255 A HA -0.102 4.211 4.320 -0.012 0.000 0.218 255 A C 2.225 179.756 177.584 -0.087 0.000 1.181 255 A CA 2.352 54.401 52.037 0.022 0.000 0.627 255 A CB -0.692 18.415 19.000 0.178 0.000 0.818 255 A HN 0.604 nan 8.150 nan 0.000 0.445 256 I N -0.656 119.760 120.570 -0.256 0.000 2.202 256 I HA -0.234 3.928 4.170 -0.012 0.000 0.242 256 I C 2.414 178.348 176.117 -0.304 0.000 1.091 256 I CA 1.088 62.106 61.300 -0.469 0.000 1.368 256 I CB -0.366 37.138 38.000 -0.827 0.000 1.058 256 I HN 0.272 nan 8.210 nan 0.000 0.410 257 L N 0.262 121.349 121.223 -0.226 0.000 2.083 257 L HA -0.226 4.107 4.340 -0.012 0.000 0.209 257 L C 2.753 179.540 176.870 -0.138 0.000 1.083 257 L CA 1.262 56.004 54.840 -0.162 0.000 0.752 257 L CB -0.436 41.557 42.059 -0.111 0.000 0.899 257 L HN 0.183 nan 8.230 nan 0.000 0.433 258 R N -0.366 120.066 120.500 -0.114 0.000 2.096 258 R HA -0.121 4.212 4.340 -0.012 0.000 0.235 258 R C 2.402 178.635 176.300 -0.111 0.000 1.127 258 R CA 1.073 57.119 56.100 -0.090 0.000 0.968 258 R CB 0.002 30.268 30.300 -0.056 0.000 0.861 258 R HN 0.111 nan 8.270 nan 0.000 0.440 259 R N -0.485 119.938 120.500 -0.128 0.000 2.148 259 R HA -0.047 4.286 4.340 -0.012 0.000 0.223 259 R C 2.197 178.369 176.300 -0.214 0.000 1.088 259 R CA 0.981 57.000 56.100 -0.136 0.000 0.985 259 R CB -0.952 29.278 30.300 -0.115 0.000 0.880 259 R HN 0.342 nan 8.270 nan 0.000 0.451 260 C N -0.060 119.092 119.300 -0.247 0.000 2.466 260 C HA 0.083 4.536 4.460 -0.012 0.000 0.278 260 C C 2.822 177.583 174.990 -0.383 0.000 1.288 260 C CA 0.635 59.429 59.018 -0.372 0.000 1.722 260 C CB -0.899 26.700 27.740 -0.234 0.000 2.017 260 C HN 0.517 nan 8.230 nan 0.000 0.488 261 A N 0.420 123.109 122.820 -0.219 0.000 1.933 261 A HA -0.205 4.108 4.320 -0.012 0.000 0.218 261 A C 1.955 179.444 177.584 -0.159 0.000 1.175 261 A CA 1.743 53.686 52.037 -0.156 0.000 0.628 261 A CB -0.553 18.388 19.000 -0.099 0.000 0.814 261 A HN 0.701 nan 8.150 nan 0.000 0.444 262 E N -0.346 119.758 120.200 -0.161 0.000 2.012 262 E HA -0.164 4.179 4.350 -0.012 0.000 0.197 262 E C 2.354 178.861 176.600 -0.154 0.000 1.007 262 E CA 1.238 57.563 56.400 -0.126 0.000 0.816 262 E CB -0.309 29.328 29.700 -0.106 0.000 0.762 262 E HN 0.593 nan 8.360 nan 0.000 0.451 263 A N 0.887 123.547 122.820 -0.266 0.000 1.972 263 A HA -0.129 4.184 4.320 -0.012 0.000 0.219 263 A C 2.259 179.712 177.584 -0.218 0.000 1.169 263 A CA 1.797 53.663 52.037 -0.284 0.000 0.635 263 A CB -0.527 18.174 19.000 -0.498 0.000 0.810 263 A HN 0.324 nan 8.150 nan 0.000 0.446 264 A N -1.347 121.280 122.820 -0.322 0.000 1.970 264 A HA 0.417 4.730 4.320 -0.012 0.000 0.216 264 A C 1.939 179.535 177.584 0.019 0.000 1.170 264 A CA 1.534 53.561 52.037 -0.017 0.000 0.645 264 A CB -1.219 17.769 19.000 -0.020 0.000 0.816 264 A HN 2.016 nan 8.150 nan 0.000 0.447 265 G N -0.602 108.178 108.800 -0.033 0.000 2.578 265 G HA2 -0.306 3.647 3.960 -0.012 0.000 0.275 265 G HA3 -0.306 3.647 3.960 -0.012 0.000 0.275 265 G C 1.125 176.027 174.900 0.003 0.000 1.271 265 G CA 1.377 46.470 45.100 -0.012 0.000 0.941 265 G HN 1.504 nan 8.290 nan 0.000 0.564 266 S N -0.792 114.912 115.700 0.008 0.000 2.428 266 S HA 0.203 4.666 4.470 -0.012 0.000 0.230 266 S C 2.338 176.951 174.600 0.021 0.000 1.014 266 S CA 1.556 59.762 58.200 0.010 0.000 0.957 266 S CB -0.099 63.105 63.200 0.007 0.000 0.784 266 S HN 1.976 nan 8.310 nan 0.000 0.499 267 G N 0.973 109.792 108.800 0.032 0.000 2.603 267 G HA2 0.465 4.418 3.960 -0.012 0.000 0.214 267 G HA3 0.465 4.418 3.960 -0.012 0.000 0.214 267 G C 0.596 175.532 174.900 0.061 0.000 1.140 267 G CA 0.185 45.309 45.100 0.040 0.000 0.800 267 G HN 0.719 nan 8.290 nan 0.000 0.533 268 G N -0.648 108.204 108.800 0.085 0.000 2.535 268 G HA2 0.544 4.497 3.960 -0.012 0.000 0.303 268 G HA3 0.544 4.497 3.960 -0.012 0.000 0.303 268 G C -0.681 174.286 174.900 0.112 0.000 1.237 268 G CA 0.196 45.373 45.100 0.129 0.000 0.986 268 G HN 0.813 nan 8.290 nan 0.000 0.494 269 V N -2.734 117.263 119.914 0.138 0.000 2.914 269 V HA 0.830 4.943 4.120 -0.012 0.000 0.314 269 V C -0.745 175.424 176.094 0.126 0.000 1.084 269 V CA -0.971 61.389 62.300 0.099 0.000 0.963 269 V CB 1.799 33.670 31.823 0.079 0.000 1.025 269 V HN 0.557 nan 8.190 nan 0.000 0.432 270 V N 4.472 124.425 119.914 0.064 0.000 2.444 270 V HA 0.520 4.633 4.120 -0.012 0.000 0.294 270 V C -0.375 175.717 176.094 -0.003 0.000 1.022 270 V CA -0.378 61.957 62.300 0.059 0.000 0.850 270 V CB 1.412 33.243 31.823 0.014 0.000 0.992 270 V HN 0.813 nan 8.190 nan 0.000 0.426 271 L N 5.631 126.843 121.223 -0.018 0.000 2.294 271 L HA 0.574 4.907 4.340 -0.012 0.000 0.283 271 L C -0.504 176.353 176.870 -0.021 0.000 1.015 271 L CA -0.703 54.090 54.840 -0.079 0.000 0.831 271 L CB 1.754 43.687 42.059 -0.212 0.000 1.217 271 L HN 0.333 nan 8.230 nan 0.000 0.420 272 V N 5.180 125.082 119.914 -0.019 0.000 2.406 272 V HA 0.372 4.485 4.120 -0.012 0.000 0.272 272 V C 0.222 176.329 176.094 0.022 0.000 1.043 272 V CA -0.107 62.193 62.300 0.001 0.000 0.915 272 V CB 1.496 33.314 31.823 -0.007 0.000 0.988 272 V HN 0.510 nan 8.190 nan 0.000 0.466 273 I N 6.301 126.907 120.570 0.059 0.000 2.382 273 I HA 0.634 4.796 4.170 -0.012 0.000 0.285 273 I C -0.052 176.155 176.117 0.150 0.000 1.007 273 I CA -0.122 61.229 61.300 0.085 0.000 1.142 273 I CB 1.017 39.070 38.000 0.088 0.000 1.289 273 I HN 0.881 nan 8.210 nan 0.000 0.453 274 E N 5.005 125.295 120.200 0.150 0.000 2.427 274 E HA 0.573 4.916 4.350 -0.012 0.000 0.279 274 E C -1.587 175.135 176.600 0.203 0.000 1.120 274 E CA -1.227 55.309 56.400 0.228 0.000 0.869 274 E CB 1.174 31.002 29.700 0.214 0.000 1.393 274 E HN 0.413 nan 8.360 nan 0.000 0.443 275 A N 1.520 124.483 122.820 0.239 0.000 2.444 275 A HA 0.439 4.752 4.320 -0.012 0.000 0.287 275 A C 0.671 178.340 177.584 0.142 0.000 1.195 275 A CA -0.189 51.956 52.037 0.180 0.000 0.858 275 A CB -0.776 18.327 19.000 0.172 0.000 1.117 275 A HN 0.751 nan 8.150 nan 0.000 0.521 276 V N 0.731 120.708 119.914 0.106 0.000 2.924 276 V HA 0.429 4.542 4.120 -0.012 0.000 0.305 276 V C 1.475 177.611 176.094 0.070 0.000 1.073 276 V CA 0.101 62.449 62.300 0.081 0.000 1.098 276 V CB 0.124 31.980 31.823 0.054 0.000 1.000 276 V HN 1.251 nan 8.190 nan 0.000 0.484 277 A N 2.794 125.650 122.820 0.060 0.000 2.214 277 A HA 0.061 4.374 4.320 -0.012 0.000 0.221 277 A C 1.501 179.108 177.584 0.038 0.000 1.167 277 A CA 1.550 53.616 52.037 0.048 0.000 0.670 277 A CB -1.362 17.663 19.000 0.041 0.000 0.797 277 A HN 1.600 nan 8.150 nan 0.000 0.477 283 G N -1.473 107.339 108.800 0.019 0.000 3.302 283 G HA2 0.523 4.476 3.960 -0.012 0.000 0.170 283 G HA3 0.523 4.476 3.960 -0.012 0.000 0.170 283 G C 1.213 176.120 174.900 0.011 0.000 1.119 283 G CA 1.473 46.584 45.100 0.017 0.000 0.826 283 G HN 1.839 nan 8.290 nan 0.000 0.646 284 T N -1.244 113.315 114.554 0.009 0.000 2.737 284 T HA -0.057 4.285 4.350 -0.012 0.000 0.269 284 T C 2.347 177.054 174.700 0.010 0.000 1.040 284 T CA 2.211 64.317 62.100 0.010 0.000 1.142 284 T CB -0.904 67.966 68.868 0.003 0.000 0.861 284 T HN 0.729 nan 8.240 nan 0.000 0.456 285 G N 1.103 109.900 108.800 -0.005 0.000 2.433 285 G HA2 -0.162 3.791 3.960 -0.012 0.000 0.216 285 G HA3 -0.162 3.791 3.960 -0.012 0.000 0.216 285 G C 1.521 176.433 174.900 0.021 0.000 1.186 285 G CA 1.223 46.317 45.100 -0.011 0.000 0.779 285 G HN 0.468 nan 8.290 nan 0.000 0.543 286 M N 0.963 120.559 119.600 -0.006 0.000 2.175 286 M HA 0.043 4.516 4.480 -0.012 0.000 0.264 286 M C 1.912 178.196 176.300 -0.026 0.000 1.063 286 M CA 1.869 57.147 55.300 -0.038 0.000 1.119 286 M CB -0.558 31.998 32.600 -0.074 0.000 1.377 286 M HN 0.281 nan 8.290 nan 0.000 0.415 287 D N -0.416 119.986 120.400 0.003 0.000 2.116 287 D HA -0.207 4.426 4.640 -0.012 0.000 0.193 287 D C 1.891 178.221 176.300 0.051 0.000 0.998 287 D CA 1.763 55.778 54.000 0.024 0.000 0.836 287 D CB -0.211 40.610 40.800 0.036 0.000 0.951 287 D HN 0.477 nan 8.370 nan 0.000 0.449 288 L N -0.312 120.966 121.223 0.093 0.000 2.083 288 L HA -0.102 4.231 4.340 -0.012 0.000 0.209 288 L C 2.760 179.749 176.870 0.199 0.000 1.083 288 L CA 0.991 55.936 54.840 0.176 0.000 0.752 288 L CB -0.472 41.732 42.059 0.241 0.000 0.899 288 L HN 0.106 nan 8.230 nan 0.000 0.433 289 R N -0.080 120.531 120.500 0.185 0.000 2.081 289 R HA -0.179 4.154 4.340 -0.012 0.000 0.235 289 R C 2.407 178.551 176.300 -0.260 0.000 1.131 289 R CA 1.386 57.469 56.100 -0.029 0.000 0.960 289 R CB -0.020 30.222 30.300 -0.096 0.000 0.856 289 R HN 0.185 nan 8.270 nan 0.000 0.436 290 M N 0.527 120.035 119.600 -0.152 0.000 2.117 290 M HA -0.158 4.315 4.480 -0.012 0.000 0.262 290 M C 2.272 178.575 176.300 0.005 0.000 1.065 290 M CA 1.157 56.426 55.300 -0.052 0.000 1.114 290 M CB -1.043 31.578 32.600 0.035 0.000 1.361 290 M HN 0.266 nan 8.290 nan 0.000 0.408 291 L N 0.698 121.930 121.223 0.014 0.000 2.017 291 L HA -0.165 4.168 4.340 -0.012 0.000 0.208 291 L C 2.569 179.428 176.870 -0.019 0.000 1.073 291 L CA 2.543 57.402 54.840 0.032 0.000 0.745 291 L CB -1.177 40.913 42.059 0.052 0.000 0.894 291 L HN 0.511 nan 8.230 nan 0.000 0.432 292 T N -3.571 110.930 114.554 -0.088 0.000 2.821 292 T HA -0.210 4.133 4.350 -0.012 0.000 0.267 292 T C 1.908 176.497 174.700 -0.185 0.000 1.046 292 T CA 1.616 63.617 62.100 -0.165 0.000 1.139 292 T CB -1.004 67.590 68.868 -0.457 0.000 0.871 292 T HN 0.482 nan 8.240 nan 0.000 0.454 293 Y N 0.717 120.652 120.300 -0.608 0.000 2.153 293 Y HA 0.137 4.682 4.550 -0.009 0.000 0.289 293 Y C 1.723 177.022 175.900 -1.001 0.000 1.127 293 Y CA 0.901 58.371 58.100 -1.049 0.000 1.131 293 Y CB 0.091 37.381 38.460 -1.950 0.000 0.995 293 Y HN 0.254 nan 8.280 nan 0.000 0.505 294 F N -2.653 117.210 119.950 -0.144 0.000 2.798 294 F HA 0.437 4.957 4.527 -0.012 0.000 0.328 294 F C 1.382 177.141 175.800 -0.069 0.000 1.098 294 F CA 0.215 58.103 58.000 -0.187 0.000 1.172 294 F CB 0.622 39.424 39.000 -0.330 0.000 1.072 294 F HN -0.029 nan 8.300 nan 0.000 0.555 295 G N 0.854 109.734 108.800 0.134 0.000 2.136 295 G HA2 -0.150 3.803 3.960 -0.012 0.000 0.242 295 G HA3 -0.150 3.803 3.960 -0.012 0.000 0.242 295 G C 0.723 175.722 174.900 0.164 0.000 0.989 295 G CA -0.106 45.072 45.100 0.130 0.000 0.682 295 G HN 0.778 nan 8.290 nan 0.000 0.522 296 G N -0.358 108.563 108.800 0.202 0.000 2.494 296 G HA2 0.800 4.753 3.960 -0.012 0.000 0.270 296 G HA3 0.800 4.753 3.960 -0.012 0.000 0.270 296 G C 0.044 175.042 174.900 0.162 0.000 1.423 296 G CA 0.185 45.404 45.100 0.199 0.000 1.055 296 G HN 1.410 nan 8.290 nan 0.000 0.536 297 K N -1.325 119.177 120.400 0.169 0.000 2.639 297 K HA 0.307 4.619 4.320 -0.012 0.000 0.279 297 K C -1.404 175.283 176.600 0.145 0.000 0.976 297 K CA -0.794 55.571 56.287 0.130 0.000 0.861 297 K CB 1.543 34.109 32.500 0.112 0.000 1.436 297 K HN 0.401 nan 8.250 nan 0.000 0.400 298 E N 1.774 122.035 120.200 0.101 0.000 2.313 298 E HA 0.242 4.585 4.350 -0.012 0.000 0.276 298 E C -0.667 175.992 176.600 0.098 0.000 1.031 298 E CA -0.526 55.938 56.400 0.106 0.000 0.857 298 E CB 1.217 30.955 29.700 0.062 0.000 1.040 298 E HN 0.296 nan 8.360 nan 0.000 0.408 299 R N 0.734 121.297 120.500 0.105 0.000 2.854 299 R HA 0.340 4.673 4.340 -0.012 0.000 0.271 299 R C -0.154 176.185 176.300 0.065 0.000 0.996 299 R CA -0.680 55.468 56.100 0.080 0.000 0.961 299 R CB 1.780 32.128 30.300 0.079 0.000 1.182 299 R HN 0.585 nan 8.270 nan 0.000 0.479 300 S N 0.586 116.316 115.700 0.049 0.000 2.681 300 S HA 0.119 4.582 4.470 -0.012 0.000 0.270 300 S C 0.965 175.584 174.600 0.032 0.000 1.209 300 S CA -0.699 57.524 58.200 0.038 0.000 0.988 300 S CB 0.849 64.066 63.200 0.029 0.000 1.006 300 S HN 0.571 nan 8.310 nan 0.000 0.558 301 L N 1.195 122.431 121.223 0.022 0.000 2.131 301 L HA 0.086 4.419 4.340 -0.012 0.000 0.210 301 L C 2.550 179.425 176.870 0.009 0.000 1.092 301 L CA 2.251 57.098 54.840 0.012 0.000 0.759 301 L CB -1.529 40.531 42.059 0.002 0.000 0.903 301 L HN 0.937 nan 8.230 nan 0.000 0.435 302 A N -0.801 122.026 122.820 0.011 0.000 1.873 302 A HA -0.204 4.109 4.320 -0.012 0.000 0.215 302 A C 2.157 179.749 177.584 0.014 0.000 1.186 302 A CA 1.679 53.722 52.037 0.010 0.000 0.616 302 A CB -0.572 18.434 19.000 0.010 0.000 0.823 302 A HN 0.573 nan 8.150 nan 0.000 0.442 303 E N -0.684 119.529 120.200 0.021 0.000 2.153 303 E HA -0.158 4.185 4.350 -0.012 0.000 0.194 303 E C 1.801 178.416 176.600 0.025 0.000 0.988 303 E CA 0.910 57.326 56.400 0.027 0.000 0.811 303 E CB -0.206 29.516 29.700 0.037 0.000 0.746 303 E HN 0.411 nan 8.360 nan 0.000 0.466 304 L N 0.405 121.641 121.223 0.023 0.000 2.046 304 L HA -0.072 4.261 4.340 -0.012 0.000 0.208 304 L C 2.311 179.184 176.870 0.006 0.000 1.077 304 L CA 1.878 56.728 54.840 0.016 0.000 0.747 304 L CB -0.939 41.129 42.059 0.016 0.000 0.896 304 L HN 0.145 nan 8.230 nan 0.000 0.432 305 G N -1.654 107.148 108.800 0.004 0.000 2.408 305 G HA2 -0.298 3.655 3.960 -0.012 0.000 0.217 305 G HA3 -0.298 3.655 3.960 -0.012 0.000 0.217 305 G C 1.553 176.453 174.900 0.000 0.000 1.150 305 G CA 0.771 45.870 45.100 -0.001 0.000 0.776 305 G HN 0.353 nan 8.290 nan 0.000 0.542 306 E N 0.352 120.555 120.200 0.006 0.000 2.077 306 E HA -0.002 4.341 4.350 -0.012 0.000 0.193 306 E C 2.568 179.172 176.600 0.006 0.000 0.989 306 E CA 0.586 56.990 56.400 0.007 0.000 0.800 306 E CB -0.354 29.353 29.700 0.013 0.000 0.746 306 E HN 0.442 nan 8.360 nan 0.000 0.452 307 L N -0.415 120.813 121.223 0.008 0.000 2.056 307 L HA -0.122 4.211 4.340 -0.012 0.000 0.207 307 L C 2.451 179.316 176.870 -0.009 0.000 1.078 307 L CA 1.039 55.882 54.840 0.004 0.000 0.749 307 L CB -0.621 41.443 42.059 0.008 0.000 0.901 307 L HN 0.189 nan 8.230 nan 0.000 0.433 308 A N 0.260 123.074 122.820 -0.011 0.000 1.883 308 A HA -0.218 4.095 4.320 -0.012 0.000 0.217 308 A C 2.556 180.130 177.584 -0.017 0.000 1.186 308 A CA 1.876 53.902 52.037 -0.019 0.000 0.624 308 A CB -0.747 18.243 19.000 -0.017 0.000 0.822 308 A HN 0.408 nan 8.150 nan 0.000 0.444 309 A N -0.604 122.210 122.820 -0.011 0.000 1.883 309 A HA -0.264 4.049 4.320 -0.012 0.000 0.217 309 A C 2.072 179.649 177.584 -0.010 0.000 1.186 309 A CA 1.783 53.814 52.037 -0.009 0.000 0.624 309 A CB -0.702 18.295 19.000 -0.005 0.000 0.822 309 A HN 0.669 nan 8.150 nan 0.000 0.444 310 Q N -1.018 118.777 119.800 -0.008 0.000 2.364 310 Q HA -0.005 4.328 4.340 -0.012 0.000 0.209 310 Q C 1.712 177.703 176.000 -0.015 0.000 0.977 310 Q CA 1.015 56.814 55.803 -0.007 0.000 0.885 310 Q CB -0.271 28.466 28.738 -0.002 0.000 0.941 310 Q HN 0.681 nan 8.270 nan 0.000 0.464 311 A N -0.410 122.396 122.820 -0.023 0.000 2.387 311 A HA 0.439 4.752 4.320 -0.012 0.000 0.234 311 A C 1.227 178.790 177.584 -0.035 0.000 1.253 311 A CA 0.421 52.438 52.037 -0.034 0.000 0.894 311 A CB 0.111 19.081 19.000 -0.050 0.000 0.963 311 A HN 0.351 nan 8.150 nan 0.000 0.508 312 G N -0.823 107.961 108.800 -0.026 0.000 2.147 312 G HA2 -0.202 3.751 3.960 -0.012 0.000 0.244 312 G HA3 -0.202 3.751 3.960 -0.012 0.000 0.244 312 G C -0.022 174.864 174.900 -0.024 0.000 1.005 312 G CA 0.563 45.649 45.100 -0.024 0.000 0.713 312 G HN 0.461 nan 8.290 nan 0.000 0.515 313 L N -0.559 120.649 121.223 -0.025 0.000 2.286 313 L HA 0.932 5.265 4.340 -0.012 0.000 0.265 313 L C 0.427 177.287 176.870 -0.016 0.000 1.012 313 L CA -0.702 54.124 54.840 -0.023 0.000 0.818 313 L CB 2.143 44.184 42.059 -0.030 0.000 1.337 313 L HN 0.420 nan 8.230 nan 0.000 0.438 314 A N 0.569 123.381 122.820 -0.013 0.000 2.486 314 A HA 0.685 4.998 4.320 -0.012 0.000 0.300 314 A C -1.146 176.432 177.584 -0.011 0.000 1.048 314 A CA -0.478 51.553 52.037 -0.011 0.000 0.696 314 A CB 1.702 20.697 19.000 -0.008 0.000 1.278 314 A HN 0.292 nan 8.150 nan 0.000 0.405 315 V N 3.439 123.345 119.914 -0.013 0.000 2.488 315 V HA 0.232 4.344 4.120 -0.012 0.000 0.277 315 V C 0.841 176.924 176.094 -0.018 0.000 1.046 315 V CA -0.134 62.156 62.300 -0.018 0.000 0.986 315 V CB 0.844 32.653 31.823 -0.022 0.000 0.989 315 V HN 0.944 nan 8.190 nan 0.000 0.475 316 R N 2.863 123.353 120.500 -0.017 0.000 2.344 316 R HA 0.604 4.937 4.340 -0.012 0.000 0.209 316 R C 0.243 176.522 176.300 -0.036 0.000 0.886 316 R CA 0.681 56.773 56.100 -0.013 0.000 1.040 316 R CB 0.676 30.981 30.300 0.009 0.000 1.114 316 R HN 0.757 nan 8.270 nan 0.000 0.547 317 A N -0.033 122.745 122.820 -0.070 0.000 2.567 317 A HA 0.730 5.043 4.320 -0.012 0.000 0.291 317 A C -1.785 175.639 177.584 -0.266 0.000 1.048 317 A CA -0.169 51.758 52.037 -0.184 0.000 0.661 317 A CB 1.063 19.936 19.000 -0.211 0.000 1.288 317 A HN 0.073 nan 8.150 nan 0.000 0.424 318 A N 1.665 124.250 122.820 -0.392 0.000 2.446 318 A HA 0.693 5.006 4.320 -0.012 0.000 0.282 318 A C -1.109 176.262 177.584 -0.356 0.000 1.102 318 A CA -0.472 51.393 52.037 -0.285 0.000 0.737 318 A CB 0.528 19.452 19.000 -0.126 0.000 1.212 318 A HN 0.812 nan 8.150 nan 0.000 0.434 319 H N 2.617 121.694 119.070 0.011 0.000 2.552 319 H HA 0.348 4.897 4.556 -0.012 0.000 0.311 319 H C -2.710 172.628 175.328 0.015 0.000 1.071 319 H CA -1.646 54.412 56.048 0.017 0.000 1.307 319 H CB 1.210 30.994 29.762 0.036 0.000 1.416 319 H HN 0.363 nan 8.280 nan 0.000 0.464 320 P HA 0.113 nan 4.420 nan 0.000 0.279 320 P C 0.953 178.301 177.300 0.080 0.000 1.239 320 P CA -0.192 62.949 63.100 0.069 0.000 0.789 320 P CB 0.981 32.705 31.700 0.040 0.000 0.933 321 I N -0.704 119.906 120.570 0.068 0.000 4.655 321 I HA 0.293 4.456 4.170 -0.012 0.000 0.333 321 I C 0.331 176.495 176.117 0.079 0.000 1.312 321 I CA -0.011 61.328 61.300 0.066 0.000 1.270 321 I CB 0.413 38.438 38.000 0.041 0.000 1.318 321 I HN 0.402 nan 8.210 nan 0.000 0.456 322 S N -0.420 115.333 115.700 0.088 0.000 4.938 322 S HA 0.142 4.605 4.470 -0.012 0.000 0.228 322 S C 0.484 175.136 174.600 0.086 0.000 1.145 322 S CA -0.237 58.034 58.200 0.118 0.000 1.293 322 S CB -0.485 62.901 63.200 0.310 0.000 1.757 322 S HN 0.190 nan 8.310 nan 0.000 0.389 323 Y N 2.481 122.822 120.300 0.068 0.000 2.457 323 Y HA 0.370 4.913 4.550 -0.012 0.000 0.292 323 Y C 1.498 177.448 175.900 0.082 0.000 1.125 323 Y CA 0.625 58.767 58.100 0.070 0.000 1.254 323 Y CB 0.122 38.630 38.460 0.079 0.000 1.012 323 Y HN 0.586 nan 8.280 nan 0.000 0.555 324 V N -3.371 116.700 119.914 0.263 0.000 3.166 324 V HA 0.766 4.879 4.120 -0.012 0.000 0.317 324 V C -0.226 175.931 176.094 0.105 0.000 1.136 324 V CA -0.931 61.479 62.300 0.183 0.000 1.035 324 V CB 1.887 33.839 31.823 0.214 0.000 1.110 324 V HN -0.122 nan 8.190 nan 0.000 0.450 325 S N 0.474 116.225 115.700 0.084 0.000 2.632 325 S HA 0.735 5.198 4.470 -0.012 0.000 0.289 325 S C -0.753 173.875 174.600 0.046 0.000 1.115 325 S CA -0.581 57.655 58.200 0.060 0.000 0.889 325 S CB 1.651 64.881 63.200 0.050 0.000 1.116 325 S HN 0.731 nan 8.310 nan 0.000 0.486 326 I N 2.136 122.742 120.570 0.061 0.000 2.328 326 I HA 0.356 4.518 4.170 -0.012 0.000 0.287 326 I C -1.043 175.105 176.117 0.050 0.000 1.012 326 I CA -0.676 60.652 61.300 0.046 0.000 1.195 326 I CB 1.347 39.376 38.000 0.047 0.000 1.350 326 I HN 0.224 nan 8.210 nan 0.000 0.464 327 V N 6.156 126.073 119.914 0.005 0.000 2.350 327 V HA 0.224 4.337 4.120 -0.012 0.000 0.276 327 V C 0.198 176.278 176.094 -0.023 0.000 1.028 327 V CA -0.632 61.658 62.300 -0.017 0.000 0.860 327 V CB 1.371 33.186 31.823 -0.013 0.000 0.990 327 V HN 0.702 nan 8.190 nan 0.000 0.453 328 E N 5.547 125.743 120.200 -0.008 0.000 2.167 328 E HA 0.564 4.907 4.350 -0.012 0.000 0.284 328 E C -0.815 175.787 176.600 0.003 0.000 1.016 328 E CA -0.392 56.015 56.400 0.010 0.000 0.817 328 E CB 0.843 30.616 29.700 0.122 0.000 1.080 328 E HN 0.644 nan 8.360 nan 0.000 0.397 329 M N 2.923 122.522 119.600 -0.001 0.000 2.535 329 M HA 0.408 4.881 4.480 -0.012 0.000 0.314 329 M C -0.443 175.862 176.300 0.009 0.000 1.153 329 M CA -0.760 54.539 55.300 -0.002 0.000 0.924 329 M CB 2.377 34.969 32.600 -0.013 0.000 1.710 329 M HN 0.597 nan 8.290 nan 0.000 0.451 330 T N -1.237 113.321 114.554 0.006 0.000 2.812 330 T HA 0.804 5.147 4.350 -0.012 0.000 0.294 330 T C -0.374 174.325 174.700 -0.001 0.000 1.159 330 T CA -1.033 61.073 62.100 0.010 0.000 1.008 330 T CB 1.396 70.275 68.868 0.018 0.000 1.289 330 T HN 0.818 nan 8.240 nan 0.000 0.514 331 A N 1.116 123.935 122.820 -0.002 0.000 2.580 331 A HA 0.434 4.747 4.320 -0.012 0.000 0.244 331 A C 0.342 177.921 177.584 -0.007 0.000 1.045 331 A CA -0.280 51.752 52.037 -0.008 0.000 0.761 331 A CB -0.701 18.296 19.000 -0.006 0.000 0.962 331 A HN 0.953 nan 8.150 nan 0.000 0.512 332 L N 0.000 121.217 121.223 -0.011 0.000 2.949 332 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 332 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 332 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 332 L HN 0.000 nan 8.230 nan 0.000 0.502