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 1wf4_1_f DATA FIRST_RESID 3 DATA SEQUENCE AKILVFDEAA RRALERGVNA VANAVKVTLG PRGRNVVLEK KFGSPTITKD DATA SEQUENCE GVTVAKEVEL EDHLENIGAQ LLKEVASKTN DVAGDGTTTA TVLAQAIVRE DATA SEQUENCE GLKNVAAGAN PLALKRGIEK AVEAAVEKIK ALAIPVEDRK AIEEVATISA DATA SEQUENCE NDPEVGKLIA DAMEKVGKEG IITVEESKSL ETELKFVEGY QFDKGYISPY DATA SEQUENCE FVTNPETMEA VLEDAFILIV EKKVSNVREL LPILEQVAQT GKPLLIIAED DATA SEQUENCE VEGEALATLV VNKLRGTLSV AAVKAPGFGD RRKEMLKDIA AVTGGTVISE DATA SEQUENCE ELGFKLENAT LSMLGRAERV RITKDETTIV GGKGKKEDIE ARINGIKKEL DATA SEQUENCE ETTDSEYARE KLQERLAKLA GGVAVIRVGA ATETELKEKK HRFEDALNAT DATA SEQUENCE RAAVEEGIVP GGGVTLLRAI SAVEELIKKL EGDEATGAKI VRRALEEPAR DATA SEQUENCE QIAENAGYEG SVIVQQILAE TKNPRYGFNA ATGEFVDMVE AGIVDPAKVT DATA SEQUENCE RSALQNAASI GALILTTEAV VAEKPEK 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.545 177.584 -0.064 0.000 1.274 3 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 3 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 4 K N 0.257 120.626 120.400 -0.051 0.000 2.106 4 K HA 0.699 5.019 4.320 0.000 0.000 0.246 4 K C -0.834 175.739 176.600 -0.045 0.000 0.987 4 K CA -0.306 55.944 56.287 -0.061 0.000 0.904 4 K CB 2.017 34.489 32.500 -0.048 0.000 1.071 4 K HN 0.578 nan 8.250 nan 0.000 0.453 5 I N 1.153 121.693 120.570 -0.050 0.000 2.569 5 I HA 0.294 4.464 4.170 0.000 0.000 0.290 5 I C -1.573 174.529 176.117 -0.026 0.000 1.088 5 I CA -0.875 60.411 61.300 -0.023 0.000 1.047 5 I CB 1.160 39.145 38.000 -0.025 0.000 1.237 5 I HN 0.379 nan 8.210 nan 0.000 0.421 6 L N 8.117 129.349 121.223 0.015 0.000 2.277 6 L HA 0.498 4.838 4.340 0.000 0.000 0.284 6 L C -0.663 176.228 176.870 0.035 0.000 1.028 6 L CA -0.808 54.018 54.840 -0.024 0.000 0.835 6 L CB 1.441 43.543 42.059 0.073 0.000 1.215 6 L HN 0.345 nan 8.230 nan 0.000 0.425 7 V N 3.696 123.550 119.914 -0.100 0.000 2.427 7 V HA 0.465 4.585 4.120 0.000 0.000 0.286 7 V C -0.097 175.931 176.094 -0.110 0.000 1.034 7 V CA -0.271 62.036 62.300 0.011 0.000 0.893 7 V CB 1.417 33.239 31.823 -0.003 0.000 0.982 7 V HN 0.372 nan 8.190 nan 0.000 0.452 8 F N 0.742 120.693 119.950 0.002 0.000 2.671 8 F HA 0.526 5.053 4.527 -0.000 0.000 0.373 8 F C 1.042 176.844 175.800 0.003 0.000 1.122 8 F CA -0.684 57.318 58.000 0.002 0.000 1.082 8 F CB 0.250 39.250 39.000 0.001 0.000 1.399 8 F HN 0.532 nan 8.300 nan 0.000 0.509 9 D N 0.349 120.897 120.400 0.247 0.000 3.386 9 D HA -0.260 4.380 4.640 0.000 0.000 0.179 9 D C 1.522 177.870 176.300 0.079 0.000 1.267 9 D CA 1.567 55.644 54.000 0.128 0.000 0.931 9 D CB -0.034 40.830 40.800 0.106 0.000 0.533 9 D HN 0.589 nan 8.370 nan 0.000 0.543 10 E N -0.162 120.073 120.200 0.059 0.000 2.147 10 E HA -0.216 4.134 4.350 0.000 0.000 0.199 10 E C 1.956 178.580 176.600 0.040 0.000 1.005 10 E CA 1.526 57.950 56.400 0.040 0.000 0.810 10 E CB -0.519 29.200 29.700 0.032 0.000 0.736 10 E HN 0.470 nan 8.360 nan 0.000 0.460 11 A N 1.557 124.409 122.820 0.053 0.000 1.892 11 A HA -0.204 4.116 4.320 0.000 0.000 0.218 11 A C 2.459 180.066 177.584 0.039 0.000 1.188 11 A CA 2.603 54.669 52.037 0.049 0.000 0.631 11 A CB -0.717 18.324 19.000 0.068 0.000 0.822 11 A HN 0.314 nan 8.150 nan 0.000 0.447 12 A N -0.355 122.489 122.820 0.040 0.000 1.855 12 A HA -0.145 4.175 4.320 0.000 0.000 0.215 12 A C 2.236 179.826 177.584 0.010 0.000 1.191 12 A CA 1.505 53.550 52.037 0.014 0.000 0.613 12 A CB -0.536 18.458 19.000 -0.010 0.000 0.829 12 A HN 0.560 nan 8.150 nan 0.000 0.442 13 R N -0.976 119.533 120.500 0.014 0.000 2.096 13 R HA -0.136 4.204 4.340 0.000 0.000 0.240 13 R C 2.364 178.670 176.300 0.011 0.000 1.139 13 R CA 1.426 57.533 56.100 0.011 0.000 0.952 13 R CB -0.391 29.917 30.300 0.014 0.000 0.854 13 R HN 0.296 nan 8.270 nan 0.000 0.436 14 R N 0.735 121.244 120.500 0.015 0.000 2.083 14 R HA -0.080 4.260 4.340 0.000 0.000 0.237 14 R C 2.284 178.590 176.300 0.010 0.000 1.137 14 R CA 1.732 57.840 56.100 0.013 0.000 0.951 14 R CB -1.179 29.130 30.300 0.015 0.000 0.851 14 R HN 0.301 nan 8.270 nan 0.000 0.434 15 A N 1.348 124.176 122.820 0.012 0.000 1.873 15 A HA -0.155 4.165 4.320 0.000 0.000 0.218 15 A C 2.479 180.067 177.584 0.007 0.000 1.193 15 A CA 1.484 53.528 52.037 0.011 0.000 0.629 15 A CB -0.776 18.233 19.000 0.015 0.000 0.826 15 A HN 0.219 nan 8.150 nan 0.000 0.447 16 L N -0.957 120.269 121.223 0.005 0.000 1.990 16 L HA -0.276 4.064 4.340 0.000 0.000 0.213 16 L C 2.753 179.624 176.870 0.002 0.000 1.072 16 L CA 2.168 57.009 54.840 0.002 0.000 0.755 16 L CB -0.670 41.388 42.059 -0.001 0.000 0.889 16 L HN 0.662 nan 8.230 nan 0.000 0.432 17 E N 0.287 120.489 120.200 0.003 0.000 2.097 17 E HA -0.282 4.068 4.350 0.000 0.000 0.196 17 E C 2.320 178.921 176.600 0.002 0.000 1.000 17 E CA 1.419 57.820 56.400 0.003 0.000 0.804 17 E CB 0.023 29.726 29.700 0.005 0.000 0.740 17 E HN 0.307 nan 8.360 nan 0.000 0.454 18 R N -0.508 119.993 120.500 0.002 0.000 2.096 18 R HA -0.149 4.191 4.340 0.000 0.000 0.240 18 R C 2.519 178.817 176.300 -0.002 0.000 1.139 18 R CA 1.379 57.480 56.100 0.000 0.000 0.952 18 R CB -0.590 29.711 30.300 0.001 0.000 0.854 18 R HN 0.334 nan 8.270 nan 0.000 0.436 19 G N 0.142 108.940 108.800 -0.003 0.000 2.421 19 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 19 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 19 G C 1.466 176.363 174.900 -0.005 0.000 1.171 19 G CA 0.817 45.914 45.100 -0.006 0.000 0.775 19 G HN 0.141 nan 8.290 nan 0.000 0.543 20 V N 1.837 121.749 119.914 -0.003 0.000 2.252 20 V HA -0.274 3.846 4.120 0.000 0.000 0.249 20 V C 2.694 178.786 176.094 -0.003 0.000 1.056 20 V CA 2.082 64.380 62.300 -0.003 0.000 1.022 20 V CB -0.532 31.291 31.823 -0.001 0.000 0.641 20 V HN 0.368 nan 8.190 nan 0.000 0.445 21 N N 0.273 118.972 118.700 -0.002 0.000 2.166 21 N HA -0.140 4.600 4.740 0.000 0.000 0.186 21 N C 1.952 177.459 175.510 -0.004 0.000 1.019 21 N CA 1.633 54.681 53.050 -0.002 0.000 0.856 21 N CB -0.469 38.017 38.487 -0.001 0.000 0.993 21 N HN 0.512 nan 8.380 nan 0.000 0.426 22 A N 1.210 124.027 122.820 -0.006 0.000 1.884 22 A HA -0.156 4.164 4.320 0.000 0.000 0.219 22 A C 2.595 180.173 177.584 -0.009 0.000 1.197 22 A CA 1.869 53.901 52.037 -0.008 0.000 0.637 22 A CB -0.960 18.034 19.000 -0.011 0.000 0.827 22 A HN 0.115 nan 8.150 nan 0.000 0.450 23 V N -0.364 119.544 119.914 -0.009 0.000 2.244 23 V HA -0.196 3.924 4.120 0.000 0.000 0.244 23 V C 3.089 179.179 176.094 -0.007 0.000 1.042 23 V CA 1.952 64.247 62.300 -0.009 0.000 1.006 23 V CB -1.457 30.361 31.823 -0.008 0.000 0.641 23 V HN 0.659 nan 8.190 nan 0.000 0.446 24 A N 0.835 123.652 122.820 -0.004 0.000 1.940 24 A HA -0.312 4.008 4.320 0.000 0.000 0.221 24 A C 1.967 179.550 177.584 -0.002 0.000 1.190 24 A CA 2.498 54.534 52.037 -0.003 0.000 0.647 24 A CB -0.819 18.180 19.000 -0.001 0.000 0.821 24 A HN 0.643 nan 8.150 nan 0.000 0.457 25 N N -0.136 118.563 118.700 -0.003 0.000 2.396 25 N HA 0.031 4.771 4.740 0.000 0.000 0.180 25 N C 1.647 177.154 175.510 -0.004 0.000 1.028 25 N CA 1.202 54.251 53.050 -0.002 0.000 0.893 25 N CB -0.407 38.078 38.487 -0.002 0.000 0.967 25 N HN 0.535 nan 8.380 nan 0.000 0.440 26 A N 0.324 123.140 122.820 -0.006 0.000 1.975 26 A HA 0.055 4.375 4.320 0.000 0.000 0.215 26 A C 2.377 179.957 177.584 -0.008 0.000 1.170 26 A CA 0.604 52.636 52.037 -0.008 0.000 0.656 26 A CB -0.265 18.728 19.000 -0.011 0.000 0.821 26 A HN 0.060 nan 8.150 nan 0.000 0.449 27 V N 1.409 121.319 119.914 -0.007 0.000 2.256 27 V HA -0.254 3.866 4.120 0.000 0.000 0.240 27 V C 2.462 178.554 176.094 -0.003 0.000 1.036 27 V CA 2.175 64.471 62.300 -0.006 0.000 1.008 27 V CB -0.814 31.006 31.823 -0.004 0.000 0.648 27 V HN 0.822 nan 8.190 nan 0.000 0.453 28 K N 0.734 121.134 120.400 -0.001 0.000 2.366 28 K HA -0.183 4.137 4.320 0.000 0.000 0.202 28 K C 1.689 178.291 176.600 0.003 0.000 1.045 28 K CA 1.779 58.067 56.287 0.002 0.000 0.934 28 K CB -0.883 31.619 32.500 0.004 0.000 0.746 28 K HN 0.341 nan 8.250 nan 0.000 0.470 29 V N 2.189 122.104 119.914 0.001 0.000 2.828 29 V HA -0.220 3.900 4.120 0.000 0.000 0.260 29 V C 2.506 178.601 176.094 0.002 0.000 1.101 29 V CA 2.096 64.397 62.300 0.002 0.000 1.123 29 V CB -0.865 30.957 31.823 -0.001 0.000 0.704 29 V HN 0.782 nan 8.190 nan 0.000 0.493 30 T N -2.958 111.596 114.554 0.000 0.000 3.039 30 T HA 0.140 4.490 4.350 0.000 0.000 0.250 30 T C 0.769 175.469 174.700 -0.000 0.000 1.052 30 T CA -0.236 61.864 62.100 -0.001 0.000 1.125 30 T CB -0.152 68.714 68.868 -0.003 0.000 0.908 30 T HN 0.184 nan 8.240 nan 0.000 0.473 31 L N 3.060 124.283 121.223 0.001 0.000 2.628 31 L HA 0.366 4.706 4.340 0.000 0.000 0.292 31 L C 0.955 177.824 176.870 -0.002 0.000 1.250 31 L CA 1.813 56.653 54.840 -0.000 0.000 0.892 31 L CB -0.996 41.064 42.059 0.002 0.000 1.138 31 L HN 0.890 nan 8.230 nan 0.000 0.502 32 G N 3.914 112.707 108.800 -0.012 0.000 2.796 32 G HA2 -0.173 3.787 3.960 0.000 0.000 0.571 32 G HA3 -0.173 3.787 3.960 0.000 0.000 0.571 32 G C -1.895 172.989 174.900 -0.026 0.000 1.370 32 G CA -0.253 44.834 45.100 -0.022 0.000 0.856 32 G HN 0.667 nan 8.290 nan 0.000 0.538 33 P HA -0.048 nan 4.420 nan 0.000 0.219 33 P C 1.326 178.611 177.300 -0.026 0.000 1.150 33 P CA 1.033 64.106 63.100 -0.046 0.000 0.814 33 P CB 0.120 31.775 31.700 -0.075 0.000 0.787 34 R N 0.014 120.509 120.500 -0.009 0.000 2.317 34 R HA 0.224 4.564 4.340 0.000 0.000 0.208 34 R C 1.354 177.662 176.300 0.013 0.000 0.914 34 R CA -0.048 56.060 56.100 0.013 0.000 1.060 34 R CB -0.938 29.390 30.300 0.048 0.000 1.015 34 R HN 0.154 nan 8.270 nan 0.000 0.498 35 G N 1.274 110.076 108.800 0.005 0.000 2.562 35 G HA2 0.085 4.045 3.960 0.000 0.000 0.233 35 G HA3 0.085 4.045 3.960 0.000 0.000 0.233 35 G C -0.096 174.805 174.900 0.001 0.000 1.266 35 G CA -0.222 44.881 45.100 0.004 0.000 0.852 35 G HN 0.164 nan 8.290 nan 0.000 0.581 36 R N 0.254 120.754 120.500 0.001 0.000 2.810 36 R HA 0.373 4.713 4.340 0.000 0.000 0.245 36 R C -0.126 176.171 176.300 -0.005 0.000 1.168 36 R CA -0.902 55.197 56.100 -0.002 0.000 1.096 36 R CB 0.814 31.114 30.300 -0.000 0.000 1.259 36 R HN 0.515 nan 8.270 nan 0.000 0.518 37 N N -0.361 118.335 118.700 -0.007 0.000 2.492 37 N HA 0.318 5.058 4.740 0.000 0.000 0.289 37 N C -0.955 174.548 175.510 -0.012 0.000 1.133 37 N CA -0.450 52.594 53.050 -0.011 0.000 0.961 37 N CB 1.623 40.103 38.487 -0.012 0.000 1.186 37 N HN 0.087 nan 8.380 nan 0.000 0.493 38 V N 0.988 120.892 119.914 -0.017 0.000 2.630 38 V HA 0.372 4.492 4.120 0.000 0.000 0.305 38 V C 0.050 176.131 176.094 -0.021 0.000 1.046 38 V CA -0.795 61.494 62.300 -0.018 0.000 0.934 38 V CB 2.015 33.826 31.823 -0.020 0.000 1.003 38 V HN 0.307 nan 8.190 nan 0.000 0.451 39 V N 5.752 125.655 119.914 -0.019 0.000 2.334 39 V HA 0.407 4.527 4.120 0.000 0.000 0.281 39 V C -0.230 175.852 176.094 -0.021 0.000 1.016 39 V CA -0.375 61.914 62.300 -0.019 0.000 0.832 39 V CB 1.265 33.079 31.823 -0.015 0.000 0.999 39 V HN 0.590 nan 8.190 nan 0.000 0.439 40 L N 4.422 125.631 121.223 -0.023 0.000 2.257 40 L HA 0.504 4.844 4.340 0.000 0.000 0.290 40 L C 0.561 177.420 176.870 -0.019 0.000 1.044 40 L CA -0.273 54.553 54.840 -0.023 0.000 0.810 40 L CB 1.251 43.293 42.059 -0.028 0.000 1.193 40 L HN 0.653 nan 8.230 nan 0.000 0.425 41 E N 4.145 124.333 120.200 -0.021 0.000 2.376 41 E HA 0.099 4.449 4.350 0.000 0.000 0.266 41 E C -0.810 175.780 176.600 -0.017 0.000 1.009 41 E CA -0.438 55.949 56.400 -0.022 0.000 0.902 41 E CB 0.733 30.415 29.700 -0.030 0.000 0.972 41 E HN 0.296 nan 8.360 nan 0.000 0.439 42 K N 3.594 123.988 120.400 -0.009 0.000 2.156 42 K HA 0.191 4.511 4.320 0.000 0.000 0.254 42 K C 0.652 177.249 176.600 -0.005 0.000 0.950 42 K CA -0.567 55.727 56.287 0.011 0.000 0.849 42 K CB 1.393 33.915 32.500 0.037 0.000 1.100 42 K HN 0.472 nan 8.250 nan 0.000 0.434 43 K N 0.842 121.249 120.400 0.011 0.000 2.127 43 K HA -0.161 4.159 4.320 0.000 0.000 0.208 43 K C 0.973 177.366 176.600 -0.345 0.000 1.047 43 K CA 1.866 58.081 56.287 -0.119 0.000 0.927 43 K CB -0.061 32.459 32.500 0.033 0.000 0.716 43 K HN 0.355 nan 8.250 nan 0.000 0.450 44 F N -0.954 118.989 119.950 -0.010 0.000 2.347 44 F HA 0.212 4.739 4.527 -0.000 0.000 0.266 44 F C 1.774 177.569 175.800 -0.009 0.000 0.884 44 F CA -0.078 57.917 58.000 -0.009 0.000 1.123 44 F CB -0.690 38.305 39.000 -0.008 0.000 1.098 44 F HN -0.042 nan 8.300 nan 0.000 0.803 45 G N 0.326 109.247 108.800 0.202 0.000 2.468 45 G HA2 0.312 4.272 3.960 0.000 0.000 0.264 45 G HA3 0.312 4.272 3.960 0.000 0.000 0.264 45 G C 0.178 175.111 174.900 0.055 0.000 1.460 45 G CA 0.208 45.369 45.100 0.103 0.000 1.060 45 G HN 0.322 nan 8.290 nan 0.000 0.543 46 S N 0.622 116.344 115.700 0.036 0.000 2.608 46 S HA 0.457 4.927 4.470 0.000 0.000 0.261 46 S C -1.717 172.893 174.600 0.015 0.000 1.314 46 S CA -0.636 57.576 58.200 0.019 0.000 0.992 46 S CB 1.401 64.610 63.200 0.014 0.000 0.935 46 S HN 0.557 nan 8.310 nan 0.000 0.564 47 P HA 0.305 nan 4.420 nan 0.000 0.289 47 P C -0.737 176.561 177.300 -0.003 0.000 1.299 47 P CA -0.450 62.650 63.100 -0.001 0.000 0.766 47 P CB 0.232 31.927 31.700 -0.008 0.000 1.226 48 T N 0.705 115.252 114.554 -0.012 0.000 2.771 48 T HA 0.492 4.842 4.350 0.000 0.000 0.281 48 T C 0.131 174.816 174.700 -0.026 0.000 0.982 48 T CA -0.246 61.842 62.100 -0.021 0.000 0.978 48 T CB -0.116 68.733 68.868 -0.032 0.000 0.930 48 T HN 0.177 nan 8.240 nan 0.000 0.447 49 I N 4.167 124.723 120.570 -0.024 0.000 2.371 49 I HA 0.297 4.467 4.170 0.000 0.000 0.282 49 I C 0.470 176.568 176.117 -0.031 0.000 1.031 49 I CA -0.423 60.863 61.300 -0.023 0.000 1.180 49 I CB 0.954 38.947 38.000 -0.013 0.000 1.336 49 I HN 0.576 nan 8.210 nan 0.000 0.467 50 T N 3.913 118.441 114.554 -0.043 0.000 2.841 50 T HA 0.394 4.744 4.350 0.000 0.000 0.276 50 T C 0.516 175.195 174.700 -0.034 0.000 1.003 50 T CA -0.749 61.317 62.100 -0.057 0.000 0.995 50 T CB 2.368 71.173 68.868 -0.105 0.000 1.260 50 T HN 0.552 nan 8.240 nan 0.000 0.581 51 K N 0.053 120.437 120.400 -0.028 0.000 2.603 51 K HA 0.119 4.439 4.320 0.000 0.000 0.195 51 K C -0.733 175.867 176.600 -0.000 0.000 1.213 51 K CA -0.110 56.172 56.287 -0.009 0.000 1.084 51 K CB 0.687 33.187 32.500 0.001 0.000 0.981 51 K HN 0.579 nan 8.250 nan 0.000 0.577 52 D N 0.010 120.398 120.400 -0.020 0.000 2.249 52 D HA 0.124 4.764 4.640 0.000 0.000 0.246 52 D C 0.853 177.146 176.300 -0.011 0.000 1.114 52 D CA 0.106 54.105 54.000 -0.000 0.000 0.854 52 D CB 1.706 42.477 40.800 -0.049 0.000 1.132 52 D HN 0.329 nan 8.370 nan 0.000 0.461 53 G N 3.162 111.967 108.800 0.009 0.000 2.806 53 G HA2 -0.284 3.676 3.960 0.000 0.000 0.214 53 G HA3 -0.284 3.676 3.960 0.000 0.000 0.214 53 G C 1.704 176.601 174.900 -0.004 0.000 1.331 53 G CA 2.170 47.271 45.100 0.003 0.000 0.807 53 G HN 0.541 nan 8.290 nan 0.000 0.644 54 V N -0.542 119.376 119.914 0.006 0.000 2.313 54 V HA -0.271 3.849 4.120 0.000 0.000 0.253 54 V C 2.752 178.837 176.094 -0.015 0.000 1.070 54 V CA 2.958 65.259 62.300 0.001 0.000 1.057 54 V CB -1.841 29.991 31.823 0.014 0.000 0.653 54 V HN 0.404 nan 8.190 nan 0.000 0.450 55 T N 0.500 115.034 114.554 -0.034 0.000 2.684 55 T HA -0.167 4.183 4.350 0.000 0.000 0.267 55 T C 1.952 176.624 174.700 -0.046 0.000 1.036 55 T CA 2.005 64.068 62.100 -0.062 0.000 1.148 55 T CB -0.465 68.324 68.868 -0.131 0.000 0.863 55 T HN 0.394 nan 8.240 nan 0.000 0.436 56 V N 1.738 121.628 119.914 -0.040 0.000 2.244 56 V HA -0.146 3.974 4.120 0.000 0.000 0.244 56 V C 2.947 179.027 176.094 -0.022 0.000 1.042 56 V CA 1.668 63.950 62.300 -0.030 0.000 1.006 56 V CB -1.410 30.398 31.823 -0.025 0.000 0.641 56 V HN 0.544 nan 8.190 nan 0.000 0.446 57 A N -0.140 122.670 122.820 -0.017 0.000 1.915 57 A HA -0.360 3.960 4.320 0.000 0.000 0.220 57 A C 2.238 179.814 177.584 -0.014 0.000 1.198 57 A CA 2.628 54.657 52.037 -0.013 0.000 0.647 57 A CB -0.644 18.352 19.000 -0.008 0.000 0.825 57 A HN 0.587 nan 8.150 nan 0.000 0.456 58 K N -0.870 119.521 120.400 -0.014 0.000 2.209 58 K HA -0.101 4.219 4.320 0.000 0.000 0.204 58 K C 1.609 178.200 176.600 -0.015 0.000 1.048 58 K CA 1.146 57.425 56.287 -0.013 0.000 0.940 58 K CB -0.054 32.438 32.500 -0.013 0.000 0.729 58 K HN 0.441 nan 8.250 nan 0.000 0.451 59 E N 0.571 120.760 120.200 -0.019 0.000 2.358 59 E HA -0.022 4.328 4.350 0.000 0.000 0.195 59 E C 0.136 176.724 176.600 -0.020 0.000 1.010 59 E CA 0.267 56.655 56.400 -0.019 0.000 0.856 59 E CB 0.176 29.863 29.700 -0.022 0.000 0.795 59 E HN -0.027 nan 8.360 nan 0.000 0.504 60 V N 2.317 122.220 119.914 -0.019 0.000 2.479 60 V HA 0.041 4.161 4.120 0.000 0.000 0.281 60 V C 0.084 176.165 176.094 -0.023 0.000 1.031 60 V CA 0.168 62.456 62.300 -0.021 0.000 1.038 60 V CB 0.786 32.598 31.823 -0.018 0.000 0.981 60 V HN 0.012 nan 8.190 nan 0.000 0.478 61 E N 4.728 124.911 120.200 -0.028 0.000 2.283 61 E HA 0.505 4.855 4.350 0.000 0.000 0.258 61 E C -1.135 175.439 176.600 -0.044 0.000 0.893 61 E CA -0.382 55.997 56.400 -0.035 0.000 0.798 61 E CB 1.199 30.878 29.700 -0.035 0.000 1.242 61 E HN 0.591 nan 8.360 nan 0.000 0.414 62 L N 3.656 124.848 121.223 -0.051 0.000 2.375 62 L HA 0.390 4.730 4.340 0.000 0.000 0.271 62 L C 1.545 178.359 176.870 -0.093 0.000 1.107 62 L CA -0.302 54.502 54.840 -0.059 0.000 0.806 62 L CB 1.345 43.375 42.059 -0.047 0.000 1.146 62 L HN 0.726 nan 8.230 nan 0.000 0.447 63 E N 1.038 121.185 120.200 -0.088 0.000 2.152 63 E HA -0.166 4.184 4.350 0.000 0.000 0.192 63 E C 0.140 176.641 176.600 -0.166 0.000 0.983 63 E CA 0.477 56.806 56.400 -0.118 0.000 0.818 63 E CB 0.343 29.998 29.700 -0.074 0.000 0.758 63 E HN 0.694 nan 8.360 nan 0.000 0.467 64 D N -0.469 119.865 120.400 -0.109 0.000 2.317 64 D HA -0.015 4.625 4.640 0.000 0.000 0.252 64 D C 0.961 177.204 176.300 -0.094 0.000 1.174 64 D CA -0.019 53.933 54.000 -0.079 0.000 0.866 64 D CB 0.623 41.412 40.800 -0.018 0.000 1.127 64 D HN 0.106 nan 8.370 nan 0.000 0.467 65 H N 3.499 122.564 119.070 -0.007 0.000 2.255 65 H HA -0.190 4.366 4.556 -0.000 0.000 0.290 65 H C 1.819 177.140 175.328 -0.012 0.000 1.087 65 H CA 1.620 57.662 56.048 -0.010 0.000 1.213 65 H CB -0.121 29.635 29.762 -0.010 0.000 1.349 65 H HN 0.492 nan 8.280 nan 0.000 0.487 66 L N 0.533 121.826 121.223 0.116 0.000 2.012 66 L HA -0.192 4.148 4.340 0.000 0.000 0.210 66 L C 2.561 179.446 176.870 0.024 0.000 1.073 66 L CA 1.370 56.242 54.840 0.052 0.000 0.748 66 L CB -0.563 41.517 42.059 0.035 0.000 0.891 66 L HN 0.309 nan 8.230 nan 0.000 0.431 67 E N 0.033 120.241 120.200 0.014 0.000 2.153 67 E HA -0.247 4.103 4.350 0.000 0.000 0.194 67 E C 1.875 178.470 176.600 -0.008 0.000 0.988 67 E CA 1.338 57.737 56.400 -0.001 0.000 0.811 67 E CB -0.091 29.605 29.700 -0.007 0.000 0.746 67 E HN 0.402 nan 8.360 nan 0.000 0.466 68 N N 0.807 119.497 118.700 -0.016 0.000 2.142 68 N HA -0.105 4.635 4.740 0.000 0.000 0.186 68 N C 1.651 177.157 175.510 -0.007 0.000 1.023 68 N CA 0.841 53.876 53.050 -0.024 0.000 0.852 68 N CB -0.019 38.436 38.487 -0.054 0.000 0.998 68 N HN 0.080 nan 8.380 nan 0.000 0.424 69 I N -0.172 120.402 120.570 0.008 0.000 2.248 69 I HA -0.213 3.957 4.170 0.000 0.000 0.248 69 I C 2.276 178.393 176.117 0.001 0.000 1.107 69 I CA 1.374 62.680 61.300 0.009 0.000 1.373 69 I CB -0.730 37.279 38.000 0.014 0.000 1.055 69 I HN 0.294 nan 8.210 nan 0.000 0.418 70 G N 0.384 109.184 108.800 -0.000 0.000 2.402 70 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 70 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 70 G C 1.885 176.782 174.900 -0.004 0.000 1.162 70 G CA 0.750 45.848 45.100 -0.002 0.000 0.777 70 G HN 0.490 nan 8.290 nan 0.000 0.539 71 A N 0.113 122.929 122.820 -0.007 0.000 1.940 71 A HA -0.107 4.213 4.320 0.000 0.000 0.219 71 A C 2.424 180.004 177.584 -0.008 0.000 1.176 71 A CA 2.003 54.035 52.037 -0.009 0.000 0.631 71 A CB -0.334 18.658 19.000 -0.014 0.000 0.814 71 A HN 0.344 nan 8.150 nan 0.000 0.446 72 Q N -0.143 119.653 119.800 -0.006 0.000 1.990 72 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 72 Q C 2.265 178.263 176.000 -0.003 0.000 0.980 72 Q CA 1.403 57.203 55.803 -0.005 0.000 0.832 72 Q CB -0.763 27.974 28.738 -0.002 0.000 0.897 72 Q HN 0.706 nan 8.270 nan 0.000 0.427 73 L N 0.441 121.663 121.223 -0.003 0.000 2.064 73 L HA -0.257 4.083 4.340 0.000 0.000 0.216 73 L C 2.484 179.353 176.870 -0.002 0.000 1.077 73 L CA 0.993 55.831 54.840 -0.002 0.000 0.766 73 L CB -0.608 41.450 42.059 -0.002 0.000 0.890 73 L HN 0.184 nan 8.230 nan 0.000 0.435 74 L N -0.344 120.878 121.223 -0.002 0.000 2.056 74 L HA -0.173 4.167 4.340 0.000 0.000 0.207 74 L C 2.527 179.396 176.870 -0.002 0.000 1.078 74 L CA 1.697 56.535 54.840 -0.002 0.000 0.749 74 L CB -0.416 41.641 42.059 -0.003 0.000 0.901 74 L HN 0.064 nan 8.230 nan 0.000 0.433 75 K N -0.507 119.891 120.400 -0.003 0.000 2.103 75 K HA -0.275 4.045 4.320 0.000 0.000 0.207 75 K C 2.049 178.648 176.600 -0.001 0.000 1.048 75 K CA 1.856 58.141 56.287 -0.003 0.000 0.930 75 K CB -0.173 32.324 32.500 -0.005 0.000 0.716 75 K HN 0.477 nan 8.250 nan 0.000 0.444 76 E N 0.703 120.903 120.200 -0.001 0.000 2.058 76 E HA -0.199 4.151 4.350 0.000 0.000 0.194 76 E C 1.911 178.512 176.600 0.002 0.000 0.997 76 E CA 1.360 57.760 56.400 0.000 0.000 0.801 76 E CB 0.088 29.788 29.700 -0.000 0.000 0.746 76 E HN 0.019 nan 8.360 nan 0.000 0.450 77 V N 1.262 121.177 119.914 0.001 0.000 2.324 77 V HA -0.342 3.778 4.120 0.000 0.000 0.250 77 V C 2.423 178.520 176.094 0.004 0.000 1.060 77 V CA 1.986 64.287 62.300 0.003 0.000 1.042 77 V CB -0.916 30.908 31.823 0.002 0.000 0.650 77 V HN 0.487 nan 8.190 nan 0.000 0.450 78 A N 0.628 123.450 122.820 0.003 0.000 1.845 78 A HA -0.233 4.087 4.320 0.000 0.000 0.215 78 A C 2.589 180.177 177.584 0.008 0.000 1.195 78 A CA 2.679 54.719 52.037 0.005 0.000 0.616 78 A CB -0.969 18.033 19.000 0.003 0.000 0.832 78 A HN 0.689 nan 8.150 nan 0.000 0.443 79 S N -0.013 115.691 115.700 0.007 0.000 2.345 79 S HA -0.213 4.257 4.470 0.000 0.000 0.220 79 S C 1.914 176.519 174.600 0.009 0.000 1.031 79 S CA 1.794 59.999 58.200 0.009 0.000 0.996 79 S CB -0.446 62.758 63.200 0.006 0.000 0.882 79 S HN 0.415 nan 8.310 nan 0.000 0.445 80 K N 1.475 121.879 120.400 0.007 0.000 2.218 80 K HA -0.042 4.278 4.320 0.000 0.000 0.205 80 K C 1.921 178.526 176.600 0.008 0.000 1.046 80 K CA 1.993 58.284 56.287 0.007 0.000 0.933 80 K CB -1.161 31.342 32.500 0.005 0.000 0.728 80 K HN 0.522 nan 8.250 nan 0.000 0.454 81 T N -0.177 114.383 114.554 0.009 0.000 2.942 81 T HA -0.042 4.308 4.350 0.000 0.000 0.265 81 T C 1.474 176.181 174.700 0.012 0.000 1.062 81 T CA 1.242 63.348 62.100 0.009 0.000 1.139 81 T CB -0.329 68.544 68.868 0.008 0.000 0.883 81 T HN 0.385 nan 8.240 nan 0.000 0.468 82 N N 1.284 119.993 118.700 0.015 0.000 2.270 82 N HA -0.096 4.644 4.740 0.000 0.000 0.181 82 N C 1.345 176.866 175.510 0.018 0.000 1.016 82 N CA 1.103 54.166 53.050 0.021 0.000 0.870 82 N CB -0.106 38.398 38.487 0.029 0.000 0.979 82 N HN 0.176 nan 8.380 nan 0.000 0.431 83 D N -0.610 119.799 120.400 0.015 0.000 2.103 83 D HA -0.057 4.583 4.640 0.000 0.000 0.199 83 D C 1.805 178.113 176.300 0.013 0.000 0.978 83 D CA 0.841 54.849 54.000 0.014 0.000 0.829 83 D CB -0.302 40.505 40.800 0.011 0.000 0.981 83 D HN 0.093 nan 8.370 nan 0.000 0.464 84 V N 0.166 120.087 119.914 0.011 0.000 2.871 84 V HA 0.051 4.171 4.120 0.000 0.000 0.256 84 V C 1.757 177.856 176.094 0.008 0.000 1.082 84 V CA 1.544 63.850 62.300 0.010 0.000 1.105 84 V CB 0.043 31.871 31.823 0.008 0.000 0.713 84 V HN 0.253 nan 8.190 nan 0.000 0.473 85 A N -1.988 120.837 122.820 0.008 0.000 2.480 85 A HA 0.511 4.831 4.320 0.000 0.000 0.191 85 A C 1.772 179.358 177.584 0.004 0.000 1.503 85 A CA 0.972 53.012 52.037 0.005 0.000 1.110 85 A CB 0.452 19.454 19.000 0.004 0.000 1.401 85 A HN 1.029 nan 8.150 nan 0.000 0.533 86 G N -0.469 108.336 108.800 0.008 0.000 2.220 86 G HA2 -0.254 3.706 3.960 0.000 0.000 0.269 86 G HA3 -0.254 3.706 3.960 0.000 0.000 0.269 86 G C -0.041 174.863 174.900 0.006 0.000 0.977 86 G CA 1.058 46.162 45.100 0.007 0.000 0.634 86 G HN 0.971 nan 8.290 nan 0.000 0.539 87 D N -2.431 117.972 120.400 0.005 0.000 2.602 87 D HA 0.585 5.225 4.640 0.000 0.000 0.236 87 D C 0.761 177.065 176.300 0.006 0.000 1.209 87 D CA 1.026 55.029 54.000 0.005 0.000 0.831 87 D CB 0.711 41.505 40.800 -0.008 0.000 1.478 87 D HN 1.355 nan 8.370 nan 0.000 0.438 88 G N 0.647 109.451 108.800 0.006 0.000 2.132 88 G HA2 -0.289 3.671 3.960 0.000 0.000 0.228 88 G HA3 -0.289 3.671 3.960 0.000 0.000 0.228 88 G C 0.916 175.820 174.900 0.008 0.000 1.000 88 G CA 1.111 46.213 45.100 0.004 0.000 0.693 88 G HN 0.755 nan 8.290 nan 0.000 0.515 89 T N -2.563 111.999 114.554 0.014 0.000 2.737 89 T HA -0.091 4.259 4.350 0.000 0.000 0.265 89 T C 2.265 176.970 174.700 0.009 0.000 1.038 89 T CA 2.365 64.473 62.100 0.013 0.000 1.144 89 T CB -0.607 68.273 68.868 0.020 0.000 0.866 89 T HN 0.299 nan 8.240 nan 0.000 0.434 90 T N 2.151 116.710 114.554 0.008 0.000 2.684 90 T HA -0.131 4.219 4.350 0.000 0.000 0.267 90 T C 2.261 176.963 174.700 0.003 0.000 1.036 90 T CA 1.946 64.049 62.100 0.005 0.000 1.148 90 T CB -1.095 67.775 68.868 0.004 0.000 0.863 90 T HN 0.489 nan 8.240 nan 0.000 0.436 91 T N 1.856 116.411 114.554 0.002 0.000 2.759 91 T HA -0.088 4.262 4.350 0.000 0.000 0.269 91 T C 2.323 177.024 174.700 0.002 0.000 1.042 91 T CA 1.240 63.340 62.100 0.001 0.000 1.140 91 T CB -0.508 68.360 68.868 -0.001 0.000 0.864 91 T HN 0.460 nan 8.240 nan 0.000 0.455 92 A N 1.134 123.956 122.820 0.003 0.000 1.930 92 A HA -0.075 4.245 4.320 0.000 0.000 0.217 92 A C 2.540 180.125 177.584 0.003 0.000 1.175 92 A CA 1.887 53.925 52.037 0.003 0.000 0.627 92 A CB -1.064 17.939 19.000 0.004 0.000 0.815 92 A HN 0.494 nan 8.150 nan 0.000 0.443 93 T N -0.100 114.456 114.554 0.003 0.000 2.643 93 T HA -0.146 4.204 4.350 0.000 0.000 0.264 93 T C 1.891 176.592 174.700 0.002 0.000 1.045 93 T CA 1.666 63.767 62.100 0.002 0.000 1.155 93 T CB -0.701 68.168 68.868 0.001 0.000 0.863 93 T HN 0.127 nan 8.240 nan 0.000 0.420 94 V N 1.796 121.711 119.914 0.002 0.000 2.252 94 V HA -0.197 3.923 4.120 0.000 0.000 0.249 94 V C 2.582 178.678 176.094 0.003 0.000 1.056 94 V CA 1.745 64.047 62.300 0.003 0.000 1.022 94 V CB -0.841 30.984 31.823 0.003 0.000 0.641 94 V HN 0.421 nan 8.190 nan 0.000 0.445 95 L N -0.246 120.979 121.223 0.003 0.000 2.127 95 L HA -0.200 4.140 4.340 0.000 0.000 0.211 95 L C 2.619 179.491 176.870 0.004 0.000 1.089 95 L CA 1.465 56.307 54.840 0.004 0.000 0.757 95 L CB -0.743 41.319 42.059 0.004 0.000 0.899 95 L HN 0.390 nan 8.230 nan 0.000 0.434 96 A N -0.539 122.283 122.820 0.003 0.000 1.855 96 A HA -0.263 4.057 4.320 0.000 0.000 0.215 96 A C 2.255 179.841 177.584 0.003 0.000 1.191 96 A CA 1.632 53.671 52.037 0.003 0.000 0.613 96 A CB -0.612 18.389 19.000 0.002 0.000 0.829 96 A HN 0.442 nan 8.150 nan 0.000 0.442 97 Q N -0.410 119.392 119.800 0.002 0.000 2.045 97 Q HA -0.227 4.113 4.340 0.000 0.000 0.206 97 Q C 2.214 178.216 176.000 0.003 0.000 0.991 97 Q CA 2.201 58.006 55.803 0.003 0.000 0.851 97 Q CB -0.423 28.316 28.738 0.002 0.000 0.911 97 Q HN 0.593 nan 8.270 nan 0.000 0.418 98 A N 0.879 123.702 122.820 0.004 0.000 1.873 98 A HA -0.233 4.087 4.320 0.000 0.000 0.218 98 A C 2.034 179.621 177.584 0.005 0.000 1.193 98 A CA 1.867 53.907 52.037 0.005 0.000 0.629 98 A CB -0.941 18.062 19.000 0.005 0.000 0.826 98 A HN 0.549 nan 8.150 nan 0.000 0.447 99 I N -0.408 120.165 120.570 0.005 0.000 2.286 99 I HA -0.218 3.952 4.170 0.000 0.000 0.248 99 I C 2.310 178.429 176.117 0.005 0.000 1.115 99 I CA 1.130 62.433 61.300 0.005 0.000 1.392 99 I CB -0.359 37.643 38.000 0.004 0.000 1.065 99 I HN 0.176 nan 8.210 nan 0.000 0.418 100 V N 1.865 121.781 119.914 0.004 0.000 2.307 100 V HA -0.264 3.856 4.120 0.000 0.000 0.245 100 V C 2.657 178.754 176.094 0.005 0.000 1.045 100 V CA 2.308 64.610 62.300 0.004 0.000 1.024 100 V CB -0.892 30.933 31.823 0.003 0.000 0.651 100 V HN 0.527 nan 8.190 nan 0.000 0.449 101 R N 1.000 121.503 120.500 0.005 0.000 2.064 101 R HA -0.189 4.151 4.340 0.000 0.000 0.228 101 R C 2.156 178.459 176.300 0.006 0.000 1.144 101 R CA 1.921 58.024 56.100 0.005 0.000 0.932 101 R CB -0.812 29.491 30.300 0.005 0.000 0.833 101 R HN 0.401 nan 8.270 nan 0.000 0.429 102 E N 0.953 121.156 120.200 0.006 0.000 2.219 102 E HA -0.126 4.224 4.350 0.000 0.000 0.198 102 E C 1.846 178.450 176.600 0.006 0.000 0.998 102 E CA 1.913 58.317 56.400 0.006 0.000 0.818 102 E CB -0.556 29.148 29.700 0.006 0.000 0.741 102 E HN 0.579 nan 8.360 nan 0.000 0.477 103 G N -0.031 108.773 108.800 0.006 0.000 2.417 103 G HA2 -0.143 3.817 3.960 0.000 0.000 0.212 103 G HA3 -0.143 3.817 3.960 0.000 0.000 0.212 103 G C 1.579 176.483 174.900 0.007 0.000 1.187 103 G CA 0.477 45.580 45.100 0.006 0.000 0.804 103 G HN 0.294 nan 8.290 nan 0.000 0.534 104 L N 0.459 121.686 121.223 0.007 0.000 2.127 104 L HA -0.105 4.235 4.340 0.000 0.000 0.211 104 L C 2.822 179.697 176.870 0.009 0.000 1.089 104 L CA 1.422 56.267 54.840 0.008 0.000 0.757 104 L CB -0.259 41.805 42.059 0.008 0.000 0.899 104 L HN 0.248 nan 8.230 nan 0.000 0.434 105 K N 0.357 120.762 120.400 0.008 0.000 2.002 105 K HA -0.200 4.120 4.320 0.000 0.000 0.209 105 K C 1.867 178.471 176.600 0.008 0.000 1.048 105 K CA 1.664 57.956 56.287 0.008 0.000 0.930 105 K CB -0.060 32.444 32.500 0.007 0.000 0.714 105 K HN 0.320 nan 8.250 nan 0.000 0.438 106 N N 0.680 119.385 118.700 0.008 0.000 2.272 106 N HA -0.139 4.601 4.740 0.000 0.000 0.185 106 N C 1.827 177.342 175.510 0.009 0.000 1.014 106 N CA 1.146 54.200 53.050 0.008 0.000 0.870 106 N CB -0.163 38.328 38.487 0.007 0.000 0.975 106 N HN 0.070 nan 8.380 nan 0.000 0.433 107 V N 1.442 121.362 119.914 0.010 0.000 2.379 107 V HA -0.125 3.995 4.120 0.000 0.000 0.245 107 V C 2.473 178.575 176.094 0.013 0.000 1.044 107 V CA 1.615 63.922 62.300 0.012 0.000 1.036 107 V CB -0.864 30.966 31.823 0.013 0.000 0.664 107 V HN 0.254 nan 8.190 nan 0.000 0.453 108 A N 0.208 123.036 122.820 0.012 0.000 1.972 108 A HA -0.035 4.285 4.320 0.000 0.000 0.219 108 A C 2.236 179.826 177.584 0.011 0.000 1.169 108 A CA 1.682 53.726 52.037 0.013 0.000 0.635 108 A CB -0.603 18.404 19.000 0.012 0.000 0.810 108 A HN 0.586 nan 8.150 nan 0.000 0.446 109 A N -1.758 121.067 122.820 0.009 0.000 2.239 109 A HA 0.386 4.706 4.320 0.000 0.000 0.209 109 A C 1.770 179.359 177.584 0.008 0.000 1.171 109 A CA 1.276 53.318 52.037 0.008 0.000 0.768 109 A CB -1.012 17.992 19.000 0.007 0.000 0.790 109 A HN 1.868 nan 8.150 nan 0.000 0.478 110 G N -2.332 106.473 108.800 0.010 0.000 2.176 110 G HA2 0.105 4.065 3.960 0.000 0.000 0.232 110 G HA3 0.105 4.065 3.960 0.000 0.000 0.232 110 G C 0.457 175.363 174.900 0.010 0.000 0.986 110 G CA 0.183 45.288 45.100 0.010 0.000 0.643 110 G HN 1.603 nan 8.290 nan 0.000 0.522 111 A N 0.014 122.839 122.820 0.009 0.000 2.483 111 A HA 0.533 4.853 4.320 0.000 0.000 0.238 111 A C 0.551 178.141 177.584 0.010 0.000 1.070 111 A CA 0.680 52.722 52.037 0.009 0.000 0.770 111 A CB 0.209 19.214 19.000 0.008 0.000 1.008 111 A HN 1.126 nan 8.150 nan 0.000 0.497 112 N N 2.798 121.503 118.700 0.009 0.000 2.420 112 N HA 0.188 4.928 4.740 0.000 0.000 0.262 112 N C -1.196 174.319 175.510 0.009 0.000 1.144 112 N CA -1.813 51.243 53.050 0.010 0.000 0.952 112 N CB 0.899 39.391 38.487 0.009 0.000 1.081 112 N HN 0.296 nan 8.380 nan 0.000 0.480 113 P HA -0.190 nan 4.420 nan 0.000 0.216 113 P C 1.383 178.687 177.300 0.008 0.000 1.150 113 P CA 1.218 64.323 63.100 0.009 0.000 0.837 113 P CB 0.309 32.015 31.700 0.010 0.000 0.786 114 L N -0.281 120.947 121.223 0.008 0.000 1.989 114 L HA -0.188 4.152 4.340 0.000 0.000 0.211 114 L C 2.875 179.749 176.870 0.006 0.000 1.071 114 L CA 1.997 56.841 54.840 0.007 0.000 0.749 114 L CB -1.529 40.534 42.059 0.007 0.000 0.890 114 L HN -0.032 nan 8.230 nan 0.000 0.431 115 A N 0.120 122.944 122.820 0.007 0.000 1.902 115 A HA -0.157 4.163 4.320 0.000 0.000 0.217 115 A C 2.283 179.870 177.584 0.006 0.000 1.181 115 A CA 1.363 53.404 52.037 0.006 0.000 0.623 115 A CB -0.722 18.282 19.000 0.006 0.000 0.818 115 A HN 0.363 nan 8.150 nan 0.000 0.443 116 L N -0.756 120.471 121.223 0.006 0.000 2.079 116 L HA -0.249 4.091 4.340 0.000 0.000 0.210 116 L C 2.650 179.524 176.870 0.006 0.000 1.081 116 L CA 2.030 56.873 54.840 0.006 0.000 0.752 116 L CB -0.448 41.614 42.059 0.007 0.000 0.896 116 L HN 0.471 nan 8.230 nan 0.000 0.433 117 K N 0.222 120.625 120.400 0.006 0.000 1.985 117 K HA -0.189 4.131 4.320 0.000 0.000 0.210 117 K C 2.300 178.903 176.600 0.005 0.000 1.047 117 K CA 1.360 57.650 56.287 0.005 0.000 0.932 117 K CB -0.027 32.475 32.500 0.005 0.000 0.716 117 K HN 0.153 nan 8.250 nan 0.000 0.439 118 R N -0.453 120.050 120.500 0.005 0.000 2.113 118 R HA -0.173 4.167 4.340 0.000 0.000 0.244 118 R C 2.448 178.751 176.300 0.005 0.000 1.142 118 R CA 1.655 57.758 56.100 0.005 0.000 0.953 118 R CB -0.770 29.533 30.300 0.005 0.000 0.860 118 R HN 0.425 nan 8.270 nan 0.000 0.438 119 G N 1.162 109.965 108.800 0.005 0.000 2.418 119 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 119 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 119 G C 1.488 176.391 174.900 0.006 0.000 1.158 119 G CA 0.714 45.817 45.100 0.006 0.000 0.771 119 G HN 0.187 nan 8.290 nan 0.000 0.545 120 I N 0.518 121.092 120.570 0.006 0.000 2.163 120 I HA -0.174 3.995 4.170 0.000 0.000 0.243 120 I C 2.785 178.905 176.117 0.005 0.000 1.085 120 I CA 1.374 62.678 61.300 0.006 0.000 1.347 120 I CB -0.339 37.664 38.000 0.005 0.000 1.044 120 I HN 0.275 nan 8.210 nan 0.000 0.408 121 E N 1.118 121.322 120.200 0.005 0.000 2.023 121 E HA -0.255 4.095 4.350 0.000 0.000 0.196 121 E C 2.200 178.803 176.600 0.005 0.000 1.003 121 E CA 1.462 57.865 56.400 0.005 0.000 0.809 121 E CB -0.094 29.609 29.700 0.005 0.000 0.755 121 E HN 0.420 nan 8.360 nan 0.000 0.449 122 K N 0.521 120.924 120.400 0.005 0.000 2.044 122 K HA -0.195 4.125 4.320 0.000 0.000 0.210 122 K C 2.268 178.872 176.600 0.006 0.000 1.049 122 K CA 1.261 57.552 56.287 0.006 0.000 0.927 122 K CB -0.286 32.217 32.500 0.006 0.000 0.713 122 K HN 0.089 nan 8.250 nan 0.000 0.443 123 A N 1.222 124.046 122.820 0.006 0.000 1.908 123 A HA -0.154 4.166 4.320 0.000 0.000 0.218 123 A C 2.448 180.036 177.584 0.007 0.000 1.181 123 A CA 1.748 53.789 52.037 0.007 0.000 0.627 123 A CB -0.778 18.226 19.000 0.007 0.000 0.818 123 A HN 0.097 nan 8.150 nan 0.000 0.445 124 V N 0.003 119.921 119.914 0.006 0.000 2.343 124 V HA -0.275 3.845 4.120 0.000 0.000 0.247 124 V C 2.378 178.476 176.094 0.006 0.000 1.051 124 V CA 2.222 64.526 62.300 0.006 0.000 1.036 124 V CB -0.962 30.864 31.823 0.006 0.000 0.654 124 V HN 0.628 nan 8.190 nan 0.000 0.451 125 E N 0.556 120.760 120.200 0.006 0.000 2.033 125 E HA -0.281 4.069 4.350 0.000 0.000 0.199 125 E C 2.386 178.990 176.600 0.006 0.000 1.011 125 E CA 1.547 57.950 56.400 0.006 0.000 0.815 125 E CB -0.440 29.263 29.700 0.006 0.000 0.755 125 E HN 0.577 nan 8.360 nan 0.000 0.451 126 A N 1.482 124.306 122.820 0.007 0.000 1.917 126 A HA -0.244 4.076 4.320 0.000 0.000 0.219 126 A C 2.398 179.987 177.584 0.008 0.000 1.182 126 A CA 2.182 54.223 52.037 0.007 0.000 0.633 126 A CB -0.816 18.189 19.000 0.008 0.000 0.819 126 A HN 0.334 nan 8.150 nan 0.000 0.448 127 A N -0.700 122.125 122.820 0.008 0.000 1.877 127 A HA 0.004 4.324 4.320 0.000 0.000 0.216 127 A C 2.251 179.840 177.584 0.008 0.000 1.186 127 A CA 1.855 53.897 52.037 0.008 0.000 0.620 127 A CB -1.018 17.987 19.000 0.008 0.000 0.822 127 A HN 0.458 nan 8.150 nan 0.000 0.443 128 V N 0.067 119.985 119.914 0.007 0.000 2.287 128 V HA -0.300 3.820 4.120 0.000 0.000 0.248 128 V C 2.505 178.603 176.094 0.007 0.000 1.053 128 V CA 2.347 64.651 62.300 0.006 0.000 1.027 128 V CB -0.872 30.954 31.823 0.006 0.000 0.646 128 V HN 0.753 nan 8.190 nan 0.000 0.447 129 E N 0.314 120.518 120.200 0.007 0.000 2.097 129 E HA -0.344 4.006 4.350 0.000 0.000 0.196 129 E C 2.185 178.790 176.600 0.008 0.000 1.000 129 E CA 1.900 58.305 56.400 0.007 0.000 0.804 129 E CB -0.061 29.644 29.700 0.007 0.000 0.740 129 E HN 0.492 nan 8.360 nan 0.000 0.454 130 K N 0.584 120.989 120.400 0.009 0.000 2.211 130 K HA -0.069 4.251 4.320 0.000 0.000 0.203 130 K C 1.833 178.439 176.600 0.010 0.000 1.050 130 K CA 0.948 57.241 56.287 0.011 0.000 0.945 130 K CB -0.141 32.366 32.500 0.012 0.000 0.732 130 K HN 0.201 nan 8.250 nan 0.000 0.451 131 I N 0.559 121.135 120.570 0.009 0.000 2.179 131 I HA -0.302 3.868 4.170 0.000 0.000 0.242 131 I C 2.059 178.180 176.117 0.007 0.000 1.088 131 I CA 1.384 62.689 61.300 0.008 0.000 1.357 131 I CB -0.301 37.703 38.000 0.006 0.000 1.051 131 I HN 0.132 nan 8.210 nan 0.000 0.409 132 K N 1.289 121.693 120.400 0.007 0.000 2.009 132 K HA -0.170 4.150 4.320 0.000 0.000 0.210 132 K C 2.317 178.921 176.600 0.007 0.000 1.049 132 K CA 1.649 57.940 56.287 0.007 0.000 0.929 132 K CB -0.466 32.038 32.500 0.006 0.000 0.714 132 K HN 0.300 nan 8.250 nan 0.000 0.440 133 A N 1.317 124.142 122.820 0.008 0.000 2.009 133 A HA -0.180 4.140 4.320 0.000 0.000 0.222 133 A C 1.927 179.517 177.584 0.010 0.000 1.175 133 A CA 1.587 53.629 52.037 0.009 0.000 0.651 133 A CB -0.625 18.381 19.000 0.010 0.000 0.815 133 A HN 0.248 nan 8.150 nan 0.000 0.459 134 L N -1.169 120.060 121.223 0.011 0.000 2.640 134 L HA 0.289 4.629 4.340 0.000 0.000 0.230 134 L C 1.135 178.010 176.870 0.010 0.000 1.123 134 L CA -0.116 54.732 54.840 0.012 0.000 0.900 134 L CB -0.170 41.898 42.059 0.014 0.000 1.146 134 L HN 0.341 nan 8.230 nan 0.000 0.484 135 A N 1.076 123.900 122.820 0.008 0.000 2.462 135 A HA 0.483 4.803 4.320 0.000 0.000 0.243 135 A C -0.200 177.388 177.584 0.006 0.000 1.076 135 A CA 0.164 52.205 52.037 0.006 0.000 0.773 135 A CB 0.166 19.169 19.000 0.005 0.000 1.010 135 A HN 0.198 nan 8.150 nan 0.000 0.493 136 I N 3.425 123.998 120.570 0.005 0.000 2.436 136 I HA 0.285 4.455 4.170 0.000 0.000 0.289 136 I C -2.357 173.762 176.117 0.004 0.000 1.010 136 I CA -2.228 59.075 61.300 0.005 0.000 1.098 136 I CB 2.528 40.531 38.000 0.005 0.000 1.266 136 I HN 0.432 nan 8.210 nan 0.000 0.434 137 P HA 0.060 nan 4.420 nan 0.000 0.268 137 P C -0.711 176.592 177.300 0.004 0.000 1.205 137 P CA -0.217 62.886 63.100 0.004 0.000 0.771 137 P CB 0.564 32.267 31.700 0.005 0.000 0.858 138 V N 3.408 123.325 119.914 0.004 0.000 2.508 138 V HA 0.110 4.230 4.120 0.000 0.000 0.281 138 V C 1.037 177.134 176.094 0.005 0.000 1.041 138 V CA 0.591 62.893 62.300 0.004 0.000 1.016 138 V CB 0.248 32.073 31.823 0.004 0.000 0.984 138 V HN 0.629 nan 8.190 nan 0.000 0.478 139 E N 2.448 122.651 120.200 0.005 0.000 2.789 139 E HA 0.186 4.536 4.350 0.000 0.000 0.217 139 E C -0.628 175.976 176.600 0.007 0.000 0.970 139 E CA -0.112 56.292 56.400 0.006 0.000 1.201 139 E CB 0.819 30.522 29.700 0.005 0.000 1.069 139 E HN 1.002 nan 8.360 nan 0.000 0.499 140 D N -1.054 119.350 120.400 0.007 0.000 2.710 140 D HA 0.053 4.693 4.640 0.000 0.000 0.276 140 D C 0.465 176.772 176.300 0.010 0.000 1.267 140 D CA -0.703 53.302 54.000 0.009 0.000 0.772 140 D CB 0.962 41.766 40.800 0.007 0.000 1.299 140 D HN -0.244 nan 8.370 nan 0.000 0.421 141 R N 0.587 121.094 120.500 0.013 0.000 2.117 141 R HA -0.165 4.175 4.340 0.000 0.000 0.243 141 R C 1.801 178.108 176.300 0.012 0.000 1.143 141 R CA 1.736 57.846 56.100 0.016 0.000 0.968 141 R CB -0.315 29.996 30.300 0.018 0.000 0.863 141 R HN 0.590 nan 8.270 nan 0.000 0.444 142 K N -0.308 120.097 120.400 0.008 0.000 1.984 142 K HA -0.076 4.244 4.320 0.000 0.000 0.209 142 K C 1.988 178.589 176.600 0.002 0.000 1.046 142 K CA 1.336 57.626 56.287 0.004 0.000 0.934 142 K CB -0.251 32.251 32.500 0.002 0.000 0.717 142 K HN 0.136 nan 8.250 nan 0.000 0.438 143 A N 1.620 124.441 122.820 0.002 0.000 1.971 143 A HA -0.219 4.101 4.320 0.000 0.000 0.222 143 A C 2.101 179.684 177.584 -0.001 0.000 1.182 143 A CA 1.844 53.881 52.037 -0.000 0.000 0.649 143 A CB -0.666 18.335 19.000 0.002 0.000 0.818 143 A HN 0.431 nan 8.150 nan 0.000 0.458 144 I N -1.463 119.109 120.570 0.003 0.000 2.400 144 I HA -0.157 4.013 4.170 0.000 0.000 0.248 144 I C 2.518 178.636 176.117 0.002 0.000 1.109 144 I CA 1.395 62.697 61.300 0.004 0.000 1.425 144 I CB -0.419 37.588 38.000 0.011 0.000 1.094 144 I HN 0.560 nan 8.210 nan 0.000 0.425 145 E N 1.393 121.595 120.200 0.004 0.000 2.160 145 E HA -0.255 4.095 4.350 0.000 0.000 0.195 145 E C 1.831 178.424 176.600 -0.012 0.000 0.991 145 E CA 1.425 57.826 56.400 0.001 0.000 0.810 145 E CB 0.148 29.851 29.700 0.004 0.000 0.742 145 E HN 0.509 nan 8.360 nan 0.000 0.466 146 E N -0.001 120.191 120.200 -0.013 0.000 2.001 146 E HA -0.164 4.186 4.350 0.000 0.000 0.193 146 E C 2.285 178.869 176.600 -0.027 0.000 0.994 146 E CA 1.337 57.724 56.400 -0.022 0.000 0.815 146 E CB -0.191 29.497 29.700 -0.020 0.000 0.770 146 E HN 0.104 nan 8.360 nan 0.000 0.453 147 V N 1.861 121.762 119.914 -0.021 0.000 2.277 147 V HA -0.379 3.741 4.120 0.000 0.000 0.255 147 V C 2.383 178.459 176.094 -0.029 0.000 1.074 147 V CA 2.256 64.543 62.300 -0.023 0.000 1.058 147 V CB -0.904 30.910 31.823 -0.015 0.000 0.656 147 V HN 0.400 nan 8.190 nan 0.000 0.449 148 A N -0.760 122.044 122.820 -0.026 0.000 1.855 148 A HA -0.226 4.094 4.320 0.000 0.000 0.215 148 A C 2.382 179.931 177.584 -0.058 0.000 1.191 148 A CA 2.500 54.516 52.037 -0.035 0.000 0.613 148 A CB -1.133 17.858 19.000 -0.017 0.000 0.829 148 A HN 0.514 nan 8.150 nan 0.000 0.442 149 T N 0.479 115.002 114.554 -0.053 0.000 2.699 149 T HA -0.170 4.181 4.350 0.000 0.000 0.268 149 T C 1.779 176.436 174.700 -0.072 0.000 1.036 149 T CA 1.676 63.737 62.100 -0.066 0.000 1.147 149 T CB -0.466 68.371 68.868 -0.052 0.000 0.862 149 T HN 0.410 nan 8.240 nan 0.000 0.446 150 I N 0.541 121.075 120.570 -0.061 0.000 2.094 150 I HA -0.179 3.991 4.170 0.000 0.000 0.234 150 I C 2.785 178.865 176.117 -0.061 0.000 1.063 150 I CA 1.144 62.408 61.300 -0.061 0.000 1.328 150 I CB -0.554 37.413 38.000 -0.054 0.000 1.058 150 I HN 0.203 nan 8.210 nan 0.000 0.400 151 S N 0.290 115.957 115.700 -0.055 0.000 2.413 151 S HA -0.270 4.200 4.470 0.000 0.000 0.237 151 S C 1.861 176.421 174.600 -0.067 0.000 1.044 151 S CA 1.850 60.019 58.200 -0.052 0.000 1.024 151 S CB -0.228 62.944 63.200 -0.047 0.000 0.829 151 S HN 0.523 nan 8.310 nan 0.000 0.475 152 A N 0.183 122.947 122.820 -0.094 0.000 2.220 152 A HA 0.336 4.656 4.320 0.000 0.000 0.211 152 A C 0.870 178.385 177.584 -0.116 0.000 1.176 152 A CA 0.721 52.679 52.037 -0.131 0.000 0.834 152 A CB -0.432 18.438 19.000 -0.217 0.000 0.868 152 A HN 0.652 nan 8.150 nan 0.000 0.488 153 N N 0.196 118.841 118.700 -0.092 0.000 2.727 153 N HA -0.158 4.582 4.740 0.000 0.000 0.251 153 N C -1.161 174.294 175.510 -0.091 0.000 1.040 153 N CA 1.151 54.154 53.050 -0.079 0.000 0.712 153 N CB -0.843 37.607 38.487 -0.062 0.000 0.912 153 N HN 0.550 nan 8.380 nan 0.000 0.545 154 D N -2.150 118.186 120.400 -0.106 0.000 2.795 154 D HA 0.217 4.857 4.640 0.000 0.000 0.206 154 D C -2.344 173.896 176.300 -0.101 0.000 1.278 154 D CA -1.148 52.786 54.000 -0.110 0.000 0.839 154 D CB 1.486 42.191 40.800 -0.158 0.000 1.700 154 D HN -0.103 nan 8.370 nan 0.000 0.549 155 P HA -0.049 nan 4.420 nan 0.000 0.215 155 P C 1.004 178.277 177.300 -0.044 0.000 1.157 155 P CA 1.126 64.196 63.100 -0.051 0.000 0.863 155 P CB 0.516 32.195 31.700 -0.036 0.000 0.787 156 E N -0.431 119.743 120.200 -0.043 0.000 2.049 156 E HA -0.162 4.188 4.350 0.000 0.000 0.198 156 E C 2.020 178.610 176.600 -0.017 0.000 1.007 156 E CA 1.350 57.740 56.400 -0.015 0.000 0.809 156 E CB -0.963 28.733 29.700 -0.005 0.000 0.749 156 E HN 0.010 nan 8.360 nan 0.000 0.450 157 V N 0.976 120.807 119.914 -0.138 0.000 2.332 157 V HA -0.224 3.896 4.120 0.000 0.000 0.248 157 V C 2.372 178.424 176.094 -0.070 0.000 1.055 157 V CA 2.067 64.209 62.300 -0.263 0.000 1.038 157 V CB -0.982 30.431 31.823 -0.684 0.000 0.651 157 V HN 0.460 nan 8.190 nan 0.000 0.450 158 G N -0.850 107.905 108.800 -0.076 0.000 2.448 158 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 158 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 158 G C 1.610 176.515 174.900 0.010 0.000 1.127 158 G CA 0.981 46.062 45.100 -0.030 0.000 0.766 158 G HN 0.499 nan 8.290 nan 0.000 0.552 159 K N 0.202 120.614 120.400 0.020 0.000 1.975 159 K HA 0.078 4.398 4.320 0.000 0.000 0.210 159 K C 2.509 179.148 176.600 0.065 0.000 1.041 159 K CA 0.646 56.956 56.287 0.038 0.000 0.942 159 K CB -0.408 32.114 32.500 0.036 0.000 0.729 159 K HN 0.269 nan 8.250 nan 0.000 0.439 160 L N 1.498 122.781 121.223 0.100 0.000 2.051 160 L HA -0.257 4.083 4.340 0.000 0.000 0.214 160 L C 2.554 179.476 176.870 0.086 0.000 1.076 160 L CA 1.023 55.927 54.840 0.107 0.000 0.758 160 L CB -0.673 41.486 42.059 0.168 0.000 0.890 160 L HN 0.334 nan 8.230 nan 0.000 0.433 161 I N 0.185 120.824 120.570 0.115 0.000 2.286 161 I HA -0.242 3.928 4.170 0.000 0.000 0.248 161 I C 2.812 178.959 176.117 0.050 0.000 1.115 161 I CA 1.642 62.989 61.300 0.080 0.000 1.392 161 I CB -1.432 36.618 38.000 0.084 0.000 1.065 161 I HN 0.207 nan 8.210 nan 0.000 0.418 162 A N 0.593 123.443 122.820 0.050 0.000 1.872 162 A HA -0.165 4.155 4.320 0.000 0.000 0.214 162 A C 2.025 179.647 177.584 0.064 0.000 1.187 162 A CA 1.503 53.567 52.037 0.045 0.000 0.614 162 A CB -0.522 18.499 19.000 0.035 0.000 0.826 162 A HN 0.306 nan 8.150 nan 0.000 0.442 163 D N 0.423 120.870 120.400 0.078 0.000 2.103 163 D HA -0.143 4.497 4.640 0.000 0.000 0.190 163 D C 2.301 178.711 176.300 0.184 0.000 0.997 163 D CA 1.847 55.919 54.000 0.120 0.000 0.833 163 D CB -0.636 40.242 40.800 0.130 0.000 0.961 163 D HN 0.389 nan 8.370 nan 0.000 0.447 164 A N 0.969 123.859 122.820 0.118 0.000 1.851 164 A HA -0.233 4.087 4.320 0.000 0.000 0.216 164 A C 2.214 179.867 177.584 0.115 0.000 1.195 164 A CA 2.480 54.551 52.037 0.057 0.000 0.622 164 A CB -0.788 18.116 19.000 -0.159 0.000 0.831 164 A HN 0.201 nan 8.150 nan 0.000 0.444 165 M N 0.180 119.816 119.600 0.060 0.000 2.108 165 M HA -0.238 4.242 4.480 0.000 0.000 0.257 165 M C 1.904 178.248 176.300 0.074 0.000 1.071 165 M CA 2.568 57.901 55.300 0.054 0.000 1.093 165 M CB -0.618 32.004 32.600 0.036 0.000 1.345 165 M HN 0.649 nan 8.290 nan 0.000 0.403 166 E N -0.039 120.211 120.200 0.084 0.000 2.031 166 E HA -0.222 4.128 4.350 0.000 0.000 0.193 166 E C 0.765 177.414 176.600 0.081 0.000 0.994 166 E CA 1.389 57.831 56.400 0.071 0.000 0.800 166 E CB -0.128 29.609 29.700 0.062 0.000 0.752 166 E HN 0.533 nan 8.360 nan 0.000 0.447 167 K N 0.030 120.513 120.400 0.138 0.000 2.968 167 K HA 0.100 4.420 4.320 0.000 0.000 0.249 167 K C -0.091 176.626 176.600 0.195 0.000 1.062 167 K CA -0.148 56.200 56.287 0.101 0.000 1.215 167 K CB 0.847 33.320 32.500 -0.044 0.000 1.097 167 K HN 0.021 nan 8.250 nan 0.000 0.462 168 V N -1.077 118.928 119.914 0.152 0.000 3.777 168 V HA 0.131 4.251 4.120 0.000 0.000 0.285 168 V C 0.403 176.539 176.094 0.069 0.000 1.668 168 V CA -0.093 62.285 62.300 0.131 0.000 1.178 168 V CB 0.508 32.418 31.823 0.146 0.000 0.962 168 V HN 0.563 nan 8.190 nan 0.000 0.411 169 G N 2.498 111.332 108.800 0.056 0.000 2.881 169 G HA2 -0.272 3.688 3.960 0.000 0.000 0.681 169 G HA3 -0.272 3.688 3.960 0.000 0.000 0.681 169 G C 0.532 175.450 174.900 0.030 0.000 1.567 169 G CA 0.361 45.482 45.100 0.036 0.000 1.013 169 G HN 0.708 nan 8.290 nan 0.000 0.580 170 K N -0.371 120.042 120.400 0.022 0.000 2.360 170 K HA -0.019 4.301 4.320 0.000 0.000 0.201 170 K C 1.431 178.039 176.600 0.013 0.000 1.046 170 K CA 2.032 58.329 56.287 0.017 0.000 0.945 170 K CB 0.147 32.655 32.500 0.013 0.000 0.750 170 K HN 0.635 nan 8.250 nan 0.000 0.464 171 E N 1.028 121.237 120.200 0.015 0.000 2.474 171 E HA 0.081 4.431 4.350 0.000 0.000 0.195 171 E C 0.915 177.522 176.600 0.012 0.000 1.039 171 E CA -0.207 56.200 56.400 0.011 0.000 0.881 171 E CB 0.665 30.372 29.700 0.012 0.000 0.970 171 E HN 0.486 nan 8.360 nan 0.000 0.486 172 G N 1.158 109.969 108.800 0.017 0.000 2.468 172 G HA2 0.369 4.329 3.960 0.000 0.000 0.264 172 G HA3 0.369 4.329 3.960 0.000 0.000 0.264 172 G C -0.098 174.804 174.900 0.002 0.000 1.460 172 G CA -0.343 44.768 45.100 0.018 0.000 1.060 172 G HN 0.065 nan 8.290 nan 0.000 0.543 173 I N -0.069 120.497 120.570 -0.006 0.000 2.610 173 I HA 0.315 4.485 4.170 0.000 0.000 0.289 173 I C -0.947 175.140 176.117 -0.050 0.000 1.163 173 I CA -0.363 60.921 61.300 -0.026 0.000 1.044 173 I CB 2.210 40.191 38.000 -0.032 0.000 1.251 173 I HN 0.205 nan 8.210 nan 0.000 0.424 174 I N 4.957 125.493 120.570 -0.057 0.000 2.493 174 I HA 0.501 4.671 4.170 0.000 0.000 0.298 174 I C -0.331 175.732 176.117 -0.091 0.000 0.998 174 I CA -0.439 60.806 61.300 -0.092 0.000 1.137 174 I CB 2.286 40.238 38.000 -0.080 0.000 1.310 174 I HN 0.404 nan 8.210 nan 0.000 0.445 175 T N 4.487 118.966 114.554 -0.124 0.000 2.893 175 T HA 0.453 4.803 4.350 0.000 0.000 0.293 175 T C -0.571 174.038 174.700 -0.151 0.000 1.027 175 T CA -0.456 61.576 62.100 -0.113 0.000 0.988 175 T CB 2.308 71.115 68.868 -0.101 0.000 1.043 175 T HN 0.194 nan 8.240 nan 0.000 0.461 176 V N 3.410 123.246 119.914 -0.129 0.000 2.350 176 V HA 0.484 4.604 4.120 0.000 0.000 0.276 176 V C 0.118 176.135 176.094 -0.129 0.000 1.028 176 V CA -0.547 61.652 62.300 -0.169 0.000 0.860 176 V CB 1.133 32.883 31.823 -0.121 0.000 0.990 176 V HN 0.832 nan 8.190 nan 0.000 0.453 177 E N 2.323 122.431 120.200 -0.154 0.000 2.339 177 E HA 0.443 4.793 4.350 0.000 0.000 0.262 177 E C -0.850 175.691 176.600 -0.099 0.000 0.934 177 E CA -0.892 55.444 56.400 -0.107 0.000 0.802 177 E CB 2.443 32.082 29.700 -0.102 0.000 1.275 177 E HN 0.705 nan 8.360 nan 0.000 0.427 178 E N 1.373 121.535 120.200 -0.064 0.000 1.963 178 E HA 0.118 4.468 4.350 0.000 0.000 0.274 178 E C -0.390 176.182 176.600 -0.047 0.000 1.061 178 E CA -0.205 56.168 56.400 -0.046 0.000 0.847 178 E CB 0.688 30.372 29.700 -0.026 0.000 1.083 178 E HN 0.383 nan 8.360 nan 0.000 0.402 179 S N 3.535 119.202 115.700 -0.054 0.000 2.611 179 S HA 0.025 4.495 4.470 0.000 0.000 0.252 179 S C 0.941 175.524 174.600 -0.028 0.000 1.369 179 S CA 0.106 58.278 58.200 -0.046 0.000 0.975 179 S CB 0.600 63.772 63.200 -0.047 0.000 0.937 179 S HN 0.502 nan 8.310 nan 0.000 0.584 180 K N 0.141 120.528 120.400 -0.022 0.000 2.435 180 K HA 0.196 4.516 4.320 0.000 0.000 0.199 180 K C 0.928 177.523 176.600 -0.008 0.000 1.153 180 K CA 0.375 56.653 56.287 -0.014 0.000 0.974 180 K CB -0.170 32.321 32.500 -0.015 0.000 0.997 180 K HN 0.711 nan 8.250 nan 0.000 0.547 181 S N 0.225 115.920 115.700 -0.009 0.000 2.655 181 S HA 0.281 4.751 4.470 0.000 0.000 0.265 181 S C 1.409 176.010 174.600 0.002 0.000 1.240 181 S CA -0.570 57.628 58.200 -0.003 0.000 0.986 181 S CB 0.674 63.872 63.200 -0.003 0.000 0.985 181 S HN 0.065 nan 8.310 nan 0.000 0.562 182 L N -0.291 120.935 121.223 0.006 0.000 2.376 182 L HA 0.185 4.525 4.340 0.000 0.000 0.219 182 L C 1.357 178.237 176.870 0.017 0.000 1.133 182 L CA 0.849 55.696 54.840 0.011 0.000 0.816 182 L CB -0.421 41.644 42.059 0.011 0.000 0.933 182 L HN 0.765 nan 8.230 nan 0.000 0.449 183 E N -0.368 119.839 120.200 0.013 0.000 2.222 183 E HA 0.220 4.570 4.350 0.000 0.000 0.272 183 E C -0.667 175.940 176.600 0.012 0.000 0.982 183 E CA -0.523 55.888 56.400 0.018 0.000 0.842 183 E CB 1.445 31.154 29.700 0.015 0.000 1.144 183 E HN -0.118 nan 8.360 nan 0.000 0.397 184 T N 3.095 117.664 114.554 0.025 0.000 2.856 184 T HA 0.279 4.629 4.350 0.000 0.000 0.292 184 T C -0.702 173.986 174.700 -0.020 0.000 0.980 184 T CA -0.420 61.681 62.100 0.001 0.000 1.091 184 T CB 0.839 69.746 68.868 0.066 0.000 0.936 184 T HN 0.399 nan 8.240 nan 0.000 0.503 185 E N 1.329 121.489 120.200 -0.067 0.000 2.293 185 E HA 0.501 4.851 4.350 0.000 0.000 0.270 185 E C -1.349 175.184 176.600 -0.112 0.000 0.879 185 E CA -0.995 55.368 56.400 -0.061 0.000 0.756 185 E CB 2.184 31.857 29.700 -0.045 0.000 1.208 185 E HN 0.245 nan 8.360 nan 0.000 0.428 186 L N 2.403 123.573 121.223 -0.089 0.000 2.296 186 L HA 0.483 4.823 4.340 0.000 0.000 0.286 186 L C -1.306 175.485 176.870 -0.131 0.000 1.023 186 L CA -0.122 54.622 54.840 -0.160 0.000 0.812 186 L CB 0.537 42.521 42.059 -0.126 0.000 1.223 186 L HN 0.433 nan 8.230 nan 0.000 0.421 187 K N 4.917 125.177 120.400 -0.232 0.000 2.498 187 K HA 0.535 4.855 4.320 0.000 0.000 0.254 187 K C -1.552 174.912 176.600 -0.227 0.000 0.933 187 K CA -0.466 55.760 56.287 -0.101 0.000 0.806 187 K CB 2.004 34.477 32.500 -0.046 0.000 1.301 187 K HN 0.292 nan 8.250 nan 0.000 0.432 188 F N 0.630 120.556 119.950 -0.040 0.000 2.432 188 F HA 0.376 4.903 4.527 0.000 0.000 0.329 188 F C 0.344 176.118 175.800 -0.043 0.000 1.076 188 F CA -1.072 56.904 58.000 -0.040 0.000 1.018 188 F CB 1.242 40.224 39.000 -0.030 0.000 1.201 188 F HN 0.024 nan 8.300 nan 0.000 0.489 189 V N 2.132 122.121 119.914 0.125 0.000 2.383 189 V HA 0.166 4.286 4.120 0.000 0.000 0.275 189 V C -0.135 175.989 176.094 0.049 0.000 1.036 189 V CA -0.766 61.559 62.300 0.042 0.000 0.889 189 V CB 0.963 32.771 31.823 -0.026 0.000 0.985 189 V HN 0.662 nan 8.190 nan 0.000 0.459 190 E N 4.270 124.489 120.200 0.032 0.000 2.217 190 E HA 0.471 4.821 4.350 0.000 0.000 0.279 190 E C 0.887 177.499 176.600 0.020 0.000 1.068 190 E CA 0.692 57.106 56.400 0.023 0.000 0.882 190 E CB 1.008 30.716 29.700 0.014 0.000 1.039 190 E HN 0.973 nan 8.360 nan 0.000 0.418 191 G N 3.213 112.035 108.800 0.036 0.000 2.539 191 G HA2 -0.342 3.618 3.960 0.000 0.000 0.256 191 G HA3 -0.342 3.618 3.960 0.000 0.000 0.256 191 G C -0.959 174.002 174.900 0.101 0.000 1.233 191 G CA -0.125 45.017 45.100 0.070 0.000 0.936 191 G HN 0.560 nan 8.290 nan 0.000 0.571 192 Y N 2.052 122.356 120.300 0.007 0.000 2.361 192 Y HA 0.610 5.160 4.550 0.000 0.000 0.332 192 Y C 0.319 176.208 175.900 -0.018 0.000 1.101 192 Y CA 0.291 58.407 58.100 0.027 0.000 1.137 192 Y CB 1.804 40.304 38.460 0.066 0.000 1.207 192 Y HN 1.071 nan 8.280 nan 0.000 0.463 193 Q N 4.239 123.899 119.800 -0.234 0.000 2.472 193 Q HA 0.584 4.924 4.340 0.000 0.000 0.281 193 Q C -2.219 173.649 176.000 -0.220 0.000 0.997 193 Q CA -0.829 54.818 55.803 -0.260 0.000 0.828 193 Q CB 1.750 30.355 28.738 -0.222 0.000 1.443 193 Q HN 0.507 nan 8.270 nan 0.000 0.390 194 F N -1.260 118.675 119.950 -0.026 0.000 2.626 194 F HA 0.597 5.124 4.527 -0.000 0.000 0.311 194 F C -0.692 175.107 175.800 -0.002 0.000 1.088 194 F CA -1.254 56.736 58.000 -0.016 0.000 0.949 194 F CB 1.393 40.430 39.000 0.063 0.000 1.322 194 F HN 0.469 nan 8.300 nan 0.000 0.461 195 D N 2.547 123.073 120.400 0.210 0.000 2.934 195 D HA 0.134 4.774 4.640 0.000 0.000 0.237 195 D C -0.435 175.972 176.300 0.177 0.000 1.158 195 D CA 0.375 54.444 54.000 0.114 0.000 0.971 195 D CB 0.071 40.911 40.800 0.066 0.000 1.123 195 D HN 0.278 nan 8.370 nan 0.000 0.467 196 K N 0.243 120.796 120.400 0.254 0.000 2.468 196 K HA 0.568 4.888 4.320 0.000 0.000 0.252 196 K C 0.254 176.931 176.600 0.128 0.000 0.932 196 K CA -0.730 55.709 56.287 0.254 0.000 0.794 196 K CB 2.935 35.695 32.500 0.433 0.000 1.241 196 K HN 0.172 nan 8.250 nan 0.000 0.428 197 G N 0.607 109.424 108.800 0.028 0.000 3.075 197 G HA2 0.445 4.405 3.960 0.000 0.000 0.253 197 G HA3 0.445 4.405 3.960 0.000 0.000 0.253 197 G C -0.966 173.947 174.900 0.022 0.000 1.353 197 G CA -0.619 44.419 45.100 -0.103 0.000 1.051 197 G HN 0.458 nan 8.290 nan 0.000 0.553 198 Y N -0.274 120.118 120.300 0.153 0.000 2.650 198 Y HA 0.319 4.869 4.550 -0.000 0.000 0.331 198 Y C 1.314 177.316 175.900 0.170 0.000 1.165 198 Y CA -1.222 57.021 58.100 0.238 0.000 1.473 198 Y CB -0.024 38.598 38.460 0.270 0.000 1.224 198 Y HN 0.246 nan 8.280 nan 0.000 0.533 199 I N 1.799 122.617 120.570 0.412 0.000 3.010 199 I HA -0.137 4.033 4.170 0.000 0.000 0.271 199 I C 0.785 176.947 176.117 0.075 0.000 1.293 199 I CA 1.182 62.625 61.300 0.237 0.000 1.452 199 I CB -0.286 37.872 38.000 0.263 0.000 1.082 199 I HN 0.664 nan 8.210 nan 0.000 0.484 200 S N -0.187 115.466 115.700 -0.078 0.000 2.562 200 S HA 0.305 4.775 4.470 0.000 0.000 0.274 200 S C -2.074 172.321 174.600 -0.340 0.000 1.160 200 S CA -1.015 57.012 58.200 -0.288 0.000 0.933 200 S CB 1.739 64.569 63.200 -0.616 0.000 1.100 200 S HN -0.165 nan 8.310 nan 0.000 0.468 201 P HA -0.059 nan 4.420 nan 0.000 0.228 201 P C 0.684 177.689 177.300 -0.491 0.000 1.151 201 P CA 0.876 63.707 63.100 -0.449 0.000 0.770 201 P CB -0.134 31.397 31.700 -0.282 0.000 0.786 202 Y N -0.731 119.333 120.300 -0.395 0.000 2.263 202 Y HA -0.031 4.519 4.550 -0.000 0.000 0.292 202 Y C 2.414 178.248 175.900 -0.111 0.000 1.130 202 Y CA 0.960 58.913 58.100 -0.244 0.000 1.179 202 Y CB -1.295 37.037 38.460 -0.213 0.000 0.998 202 Y HN -0.147 nan 8.280 nan 0.000 0.532 203 F N -0.527 119.413 119.950 -0.016 0.000 2.449 203 F HA -0.136 4.391 4.527 0.000 0.000 0.299 203 F C 0.856 176.574 175.800 -0.136 0.000 1.092 203 F CA -0.399 57.569 58.000 -0.053 0.000 1.446 203 F CB -0.496 38.495 39.000 -0.015 0.000 1.084 203 F HN -0.254 nan 8.300 nan 0.000 0.567 204 V N 1.206 121.046 119.914 -0.125 0.000 2.644 204 V HA -0.170 3.950 4.120 0.000 0.000 0.305 204 V C 1.086 177.169 176.094 -0.019 0.000 1.053 204 V CA 0.972 63.182 62.300 -0.151 0.000 1.186 204 V CB 0.967 32.646 31.823 -0.240 0.000 0.895 204 V HN 0.251 nan 8.190 nan 0.000 0.490 205 T N 3.091 117.651 114.554 0.010 0.000 3.004 205 T HA 0.026 4.376 4.350 0.000 0.000 0.243 205 T C 0.901 175.611 174.700 0.016 0.000 1.020 205 T CA 0.380 62.495 62.100 0.024 0.000 1.145 205 T CB -0.033 68.856 68.868 0.036 0.000 0.876 205 T HN 0.585 nan 8.240 nan 0.000 0.449 206 N N 2.033 120.743 118.700 0.018 0.000 2.444 206 N HA 0.222 4.962 4.740 0.000 0.000 0.262 206 N C -2.184 173.331 175.510 0.008 0.000 0.974 206 N CA -2.066 50.993 53.050 0.016 0.000 0.933 206 N CB 2.287 40.789 38.487 0.024 0.000 1.137 206 N HN 0.037 nan 8.380 nan 0.000 0.498 207 P HA 0.062 nan 4.420 nan 0.000 0.241 207 P C 0.165 177.465 177.300 -0.000 0.000 1.191 207 P CA 0.846 63.942 63.100 -0.007 0.000 0.771 207 P CB 0.707 32.401 31.700 -0.009 0.000 0.929 208 E N -0.486 119.718 120.200 0.007 0.000 2.340 208 E HA 0.011 4.361 4.350 0.000 0.000 0.198 208 E C 1.389 177.998 176.600 0.015 0.000 0.961 208 E CA 1.097 57.502 56.400 0.009 0.000 0.905 208 E CB 0.193 29.898 29.700 0.008 0.000 0.884 208 E HN 0.285 nan 8.360 nan 0.000 0.491 209 T N -2.048 112.520 114.554 0.023 0.000 3.040 209 T HA 0.138 4.488 4.350 0.000 0.000 0.266 209 T C 0.834 175.568 174.700 0.057 0.000 1.005 209 T CA -0.376 61.744 62.100 0.033 0.000 0.906 209 T CB 0.326 69.213 68.868 0.031 0.000 1.082 209 T HN -0.105 nan 8.240 nan 0.000 0.531 210 M N 1.200 120.835 119.600 0.059 0.000 2.503 210 M HA -0.151 4.329 4.480 0.000 0.000 0.199 210 M C -0.366 176.057 176.300 0.205 0.000 0.466 210 M CA 0.776 56.139 55.300 0.105 0.000 0.510 210 M CB -2.567 30.108 32.600 0.126 0.000 1.858 210 M HN 0.608 nan 8.290 nan 0.000 0.799 211 E N -0.439 119.847 120.200 0.143 0.000 2.243 211 E HA 0.773 5.123 4.350 0.000 0.000 0.260 211 E C 0.065 176.753 176.600 0.148 0.000 0.985 211 E CA -0.445 56.063 56.400 0.181 0.000 0.858 211 E CB 1.548 31.308 29.700 0.100 0.000 1.210 211 E HN 0.360 nan 8.360 nan 0.000 0.411 212 A N 1.463 124.392 122.820 0.181 0.000 2.431 212 A HA 0.412 4.732 4.320 0.000 0.000 0.318 212 A C -0.902 176.739 177.584 0.095 0.000 1.330 212 A CA -0.564 51.555 52.037 0.137 0.000 0.804 212 A CB 0.337 19.469 19.000 0.219 0.000 1.135 212 A HN 0.262 nan 8.150 nan 0.000 0.483 213 V N 3.953 123.903 119.914 0.061 0.000 2.364 213 V HA 0.368 4.488 4.120 0.000 0.000 0.272 213 V C -0.176 175.936 176.094 0.029 0.000 1.036 213 V CA -0.118 62.206 62.300 0.040 0.000 0.880 213 V CB 0.902 32.742 31.823 0.029 0.000 0.991 213 V HN 0.713 nan 8.190 nan 0.000 0.460 214 L N 4.874 126.110 121.223 0.022 0.000 2.316 214 L HA 0.536 4.876 4.340 0.000 0.000 0.280 214 L C 0.016 176.889 176.870 0.004 0.000 1.006 214 L CA -0.538 54.311 54.840 0.014 0.000 0.836 214 L CB 1.630 43.698 42.059 0.014 0.000 1.221 214 L HN 0.522 nan 8.230 nan 0.000 0.418 215 E N 2.549 122.751 120.200 0.002 0.000 2.259 215 E HA 0.053 4.403 4.350 0.000 0.000 0.281 215 E C -0.403 176.184 176.600 -0.023 0.000 1.037 215 E CA -0.318 56.077 56.400 -0.008 0.000 0.854 215 E CB 1.168 30.866 29.700 -0.003 0.000 1.051 215 E HN 0.514 nan 8.360 nan 0.000 0.409 216 D N 1.878 122.251 120.400 -0.046 0.000 3.359 216 D HA -0.211 4.429 4.640 0.000 0.000 0.212 216 D C -1.392 174.839 176.300 -0.116 0.000 1.160 216 D CA 0.982 54.928 54.000 -0.090 0.000 1.008 216 D CB -0.382 40.370 40.800 -0.080 0.000 0.809 216 D HN 0.526 nan 8.370 nan 0.000 0.387 217 A N 2.166 124.905 122.820 -0.136 0.000 2.437 217 A HA 0.823 5.143 4.320 0.000 0.000 0.288 217 A C -0.742 176.698 177.584 -0.240 0.000 1.201 217 A CA -0.790 51.187 52.037 -0.100 0.000 0.795 217 A CB 0.897 19.904 19.000 0.012 0.000 1.359 217 A HN 0.221 nan 8.150 nan 0.000 0.435 218 F N -0.324 119.617 119.950 -0.015 0.000 2.443 218 F HA 0.593 5.120 4.527 -0.000 0.000 0.335 218 F C -0.216 175.573 175.800 -0.018 0.000 1.104 218 F CA -0.268 57.722 58.000 -0.017 0.000 1.013 218 F CB 1.664 40.653 39.000 -0.018 0.000 1.136 218 F HN 0.167 nan 8.300 nan 0.000 0.470 219 I N 4.213 124.866 120.570 0.137 0.000 2.330 219 I HA 0.230 4.400 4.170 0.000 0.000 0.289 219 I C -0.781 175.375 176.117 0.064 0.000 1.001 219 I CA -0.418 60.928 61.300 0.076 0.000 1.193 219 I CB 1.282 39.303 38.000 0.034 0.000 1.345 219 I HN 0.326 nan 8.210 nan 0.000 0.461 220 L N 8.659 129.909 121.223 0.045 0.000 2.282 220 L HA 0.472 4.812 4.340 0.000 0.000 0.287 220 L C -0.340 176.525 176.870 -0.008 0.000 1.075 220 L CA 0.248 55.097 54.840 0.015 0.000 0.839 220 L CB -0.048 42.014 42.059 0.006 0.000 1.219 220 L HN 0.416 nan 8.230 nan 0.000 0.434 221 I N 6.510 127.061 120.570 -0.032 0.000 2.256 221 I HA 0.194 4.364 4.170 0.000 0.000 0.294 221 I C -0.552 175.520 176.117 -0.076 0.000 1.127 221 I CA -0.444 60.820 61.300 -0.060 0.000 1.247 221 I CB 0.494 38.444 38.000 -0.084 0.000 1.460 221 I HN 0.249 nan 8.210 nan 0.000 0.511 222 V N 6.122 126.001 119.914 -0.059 0.000 2.370 222 V HA 0.124 4.244 4.120 0.000 0.000 0.279 222 V C 1.137 177.192 176.094 -0.065 0.000 1.029 222 V CA -0.399 61.867 62.300 -0.057 0.000 0.870 222 V CB 1.589 33.392 31.823 -0.032 0.000 0.984 222 V HN 0.743 nan 8.190 nan 0.000 0.451 223 E N 4.932 125.089 120.200 -0.071 0.000 2.015 223 E HA -0.128 4.222 4.350 0.000 0.000 0.191 223 E C 1.057 177.621 176.600 -0.060 0.000 0.991 223 E CA 0.886 57.243 56.400 -0.071 0.000 0.802 223 E CB 0.178 29.838 29.700 -0.067 0.000 0.759 223 E HN 0.792 nan 8.360 nan 0.000 0.447 224 K N 1.020 121.395 120.400 -0.042 0.000 2.156 224 K HA 0.104 4.424 4.320 0.000 0.000 0.242 224 K C 0.326 176.906 176.600 -0.033 0.000 1.033 224 K CA -0.449 55.817 56.287 -0.034 0.000 0.878 224 K CB 0.610 33.100 32.500 -0.017 0.000 1.057 224 K HN -0.152 nan 8.250 nan 0.000 0.505 225 K N -0.322 120.061 120.400 -0.028 0.000 2.545 225 K HA 0.197 4.517 4.320 0.000 0.000 0.269 225 K C -0.574 176.021 176.600 -0.007 0.000 1.071 225 K CA -0.395 55.880 56.287 -0.020 0.000 0.919 225 K CB 0.365 32.854 32.500 -0.017 0.000 1.169 225 K HN 0.328 nan 8.250 nan 0.000 0.493 226 V N 1.169 121.084 119.914 0.003 0.000 2.770 226 V HA 0.007 4.127 4.120 0.000 0.000 0.280 226 V C -0.295 175.809 176.094 0.017 0.000 1.189 226 V CA -0.424 61.882 62.300 0.010 0.000 0.932 226 V CB 1.362 33.193 31.823 0.014 0.000 1.065 226 V HN 0.948 nan 8.190 nan 0.000 0.462 227 S N 2.079 117.787 115.700 0.013 0.000 2.648 227 S HA 0.176 4.646 4.470 0.000 0.000 0.270 227 S C 0.340 174.947 174.600 0.011 0.000 1.080 227 S CA -0.005 58.204 58.200 0.015 0.000 1.159 227 S CB 0.196 63.403 63.200 0.012 0.000 1.091 227 S HN 0.680 nan 8.310 nan 0.000 0.605 228 N N 1.840 120.545 118.700 0.009 0.000 2.414 228 N HA 0.379 5.119 4.740 0.000 0.000 0.256 228 N C 1.029 176.543 175.510 0.005 0.000 1.029 228 N CA -0.257 52.796 53.050 0.006 0.000 0.948 228 N CB 1.315 39.804 38.487 0.004 0.000 1.102 228 N HN -0.042 nan 8.380 nan 0.000 0.496 229 V N 4.540 124.456 119.914 0.004 0.000 2.324 229 V HA -0.318 3.802 4.120 0.000 0.000 0.250 229 V C 2.327 178.421 176.094 -0.000 0.000 1.060 229 V CA 1.807 64.108 62.300 0.003 0.000 1.042 229 V CB -0.646 31.177 31.823 0.000 0.000 0.650 229 V HN 0.695 nan 8.190 nan 0.000 0.450 230 R N 0.194 120.693 120.500 -0.001 0.000 2.148 230 R HA -0.262 4.078 4.340 0.000 0.000 0.230 230 R C 2.291 178.590 176.300 -0.002 0.000 1.120 230 R CA 2.276 58.375 56.100 -0.003 0.000 0.902 230 R CB -0.714 29.584 30.300 -0.002 0.000 0.839 230 R HN 0.605 nan 8.270 nan 0.000 0.431 231 E N 0.602 120.802 120.200 0.000 0.000 2.208 231 E HA -0.247 4.103 4.350 0.000 0.000 0.202 231 E C 2.122 178.722 176.600 -0.000 0.000 1.014 231 E CA 1.312 57.714 56.400 0.002 0.000 0.819 231 E CB -0.223 29.480 29.700 0.006 0.000 0.735 231 E HN 0.358 nan 8.360 nan 0.000 0.469 232 L N 0.192 121.414 121.223 -0.002 0.000 2.007 232 L HA -0.167 4.173 4.340 0.000 0.000 0.205 232 L C 2.477 179.338 176.870 -0.014 0.000 1.073 232 L CA 0.647 55.483 54.840 -0.007 0.000 0.744 232 L CB -0.455 41.602 42.059 -0.004 0.000 0.898 232 L HN 0.158 nan 8.230 nan 0.000 0.435 233 L N -0.040 121.175 121.223 -0.013 0.000 2.095 233 L HA -0.294 4.046 4.340 0.000 0.000 0.229 233 L C -0.286 176.570 176.870 -0.023 0.000 1.097 233 L CA 2.068 56.897 54.840 -0.018 0.000 0.813 233 L CB -2.380 39.670 42.059 -0.014 0.000 0.907 233 L HN 0.267 nan 8.230 nan 0.000 0.445 234 P HA -0.235 nan 4.420 nan 0.000 0.215 234 P C 1.824 179.102 177.300 -0.037 0.000 1.163 234 P CA 1.918 65.003 63.100 -0.024 0.000 0.894 234 P CB -0.160 31.531 31.700 -0.016 0.000 0.791 235 I N -1.028 119.519 120.570 -0.037 0.000 2.286 235 I HA -0.137 4.033 4.170 0.000 0.000 0.245 235 I C 2.685 178.757 176.117 -0.075 0.000 1.104 235 I CA 1.076 62.341 61.300 -0.057 0.000 1.397 235 I CB -1.214 36.759 38.000 -0.045 0.000 1.072 235 I HN -0.070 nan 8.210 nan 0.000 0.417 236 L N 0.513 121.703 121.223 -0.056 0.000 2.079 236 L HA -0.225 4.115 4.340 0.000 0.000 0.210 236 L C 2.522 179.354 176.870 -0.064 0.000 1.081 236 L CA 1.443 56.249 54.840 -0.057 0.000 0.752 236 L CB -0.461 41.575 42.059 -0.038 0.000 0.896 236 L HN 0.313 nan 8.230 nan 0.000 0.433 237 E N -0.378 119.788 120.200 -0.057 0.000 2.046 237 E HA -0.217 4.133 4.350 0.000 0.000 0.190 237 E C 2.187 178.742 176.600 -0.075 0.000 0.982 237 E CA 0.930 57.297 56.400 -0.054 0.000 0.800 237 E CB -0.126 29.549 29.700 -0.041 0.000 0.756 237 E HN 0.571 nan 8.360 nan 0.000 0.449 238 Q N 0.596 120.343 119.800 -0.090 0.000 2.096 238 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 238 Q C 2.360 178.250 176.000 -0.184 0.000 0.982 238 Q CA 1.545 57.277 55.803 -0.119 0.000 0.850 238 Q CB -0.124 28.540 28.738 -0.124 0.000 0.901 238 Q HN 0.141 nan 8.270 nan 0.000 0.422 239 V N 0.794 120.579 119.914 -0.215 0.000 2.407 239 V HA -0.167 3.953 4.120 0.000 0.000 0.245 239 V C 2.298 178.297 176.094 -0.160 0.000 1.041 239 V CA 1.463 63.587 62.300 -0.294 0.000 1.040 239 V CB -0.995 30.665 31.823 -0.272 0.000 0.671 239 V HN 0.381 nan 8.190 nan 0.000 0.455 240 A N -0.484 122.276 122.820 -0.100 0.000 1.986 240 A HA -0.321 3.999 4.320 0.000 0.000 0.220 240 A C 2.146 179.703 177.584 -0.046 0.000 1.171 240 A CA 2.124 54.127 52.037 -0.056 0.000 0.640 240 A CB -0.491 18.483 19.000 -0.044 0.000 0.811 240 A HN 0.654 nan 8.150 nan 0.000 0.451 241 Q N -1.285 118.479 119.800 -0.060 0.000 2.378 241 Q HA -0.042 4.298 4.340 0.000 0.000 0.205 241 Q C 1.637 177.615 176.000 -0.036 0.000 0.954 241 Q CA 1.293 57.070 55.803 -0.043 0.000 0.901 241 Q CB -0.066 28.644 28.738 -0.045 0.000 0.981 241 Q HN 0.680 nan 8.270 nan 0.000 0.483 242 T N -0.706 113.812 114.554 -0.061 0.000 3.035 242 T HA 0.005 4.355 4.350 0.000 0.000 0.268 242 T C 1.354 176.082 174.700 0.046 0.000 1.109 242 T CA 0.869 62.957 62.100 -0.019 0.000 1.119 242 T CB -0.067 68.743 68.868 -0.097 0.000 0.900 242 T HN 0.585 nan 8.240 nan 0.000 0.503 243 G N 1.642 110.458 108.800 0.027 0.000 2.168 243 G HA2 -0.251 3.709 3.960 0.000 0.000 0.263 243 G HA3 -0.251 3.709 3.960 0.000 0.000 0.263 243 G C 0.067 175.012 174.900 0.075 0.000 0.977 243 G CA 0.136 45.261 45.100 0.041 0.000 0.659 243 G HN 0.385 nan 8.290 nan 0.000 0.533 244 K N 0.486 120.966 120.400 0.132 0.000 2.123 244 K HA 0.553 4.873 4.320 0.000 0.000 0.259 244 K C -2.280 174.428 176.600 0.180 0.000 0.960 244 K CA -2.249 54.162 56.287 0.207 0.000 0.872 244 K CB 1.389 34.174 32.500 0.475 0.000 1.079 244 K HN 0.013 nan 8.250 nan 0.000 0.440 245 P HA 0.175 nan 4.420 nan 0.000 0.271 245 P C -0.883 176.498 177.300 0.134 0.000 1.244 245 P CA -0.475 62.677 63.100 0.086 0.000 0.793 245 P CB 0.463 32.191 31.700 0.047 0.000 0.984 246 L N 1.290 122.550 121.223 0.060 0.000 2.464 246 L HA 0.594 4.934 4.340 0.000 0.000 0.266 246 L C -1.874 174.993 176.870 -0.004 0.000 0.965 246 L CA -0.773 54.106 54.840 0.065 0.000 0.833 246 L CB 1.854 43.931 42.059 0.030 0.000 1.296 246 L HN 0.104 nan 8.230 nan 0.000 0.405 247 L N 6.008 127.246 121.223 0.024 0.000 2.305 247 L HA 0.673 5.013 4.340 0.000 0.000 0.284 247 L C -1.229 175.649 176.870 0.013 0.000 1.013 247 L CA -0.050 54.792 54.840 0.004 0.000 0.819 247 L CB 1.243 43.327 42.059 0.041 0.000 1.227 247 L HN 0.562 nan 8.230 nan 0.000 0.417 248 I N 6.594 127.156 120.570 -0.013 0.000 2.339 248 I HA 0.380 4.550 4.170 0.000 0.000 0.290 248 I C -0.535 175.603 176.117 0.035 0.000 0.994 248 I CA -0.345 60.956 61.300 0.003 0.000 1.191 248 I CB 1.351 39.340 38.000 -0.018 0.000 1.343 248 I HN 0.505 nan 8.210 nan 0.000 0.458 249 I N 6.377 126.963 120.570 0.027 0.000 2.405 249 I HA 0.600 4.770 4.170 0.000 0.000 0.280 249 I C -0.004 176.100 176.117 -0.020 0.000 1.027 249 I CA -0.153 61.158 61.300 0.020 0.000 1.161 249 I CB 1.281 39.286 38.000 0.009 0.000 1.300 249 I HN 0.646 nan 8.210 nan 0.000 0.463 250 A N 4.260 127.072 122.820 -0.013 0.000 2.515 250 A HA 0.401 4.721 4.320 0.000 0.000 0.296 250 A C 0.871 178.429 177.584 -0.043 0.000 1.094 250 A CA -0.568 51.450 52.037 -0.031 0.000 0.718 250 A CB 1.509 20.502 19.000 -0.011 0.000 1.307 250 A HN 0.774 nan 8.150 nan 0.000 0.408 251 E N -0.273 119.887 120.200 -0.066 0.000 2.236 251 E HA -0.245 4.105 4.350 0.000 0.000 0.205 251 E C -0.073 176.488 176.600 -0.065 0.000 1.028 251 E CA 2.143 58.487 56.400 -0.094 0.000 0.827 251 E CB 0.085 29.726 29.700 -0.098 0.000 0.735 251 E HN 0.662 nan 8.360 nan 0.000 0.470 252 D N -2.675 117.711 120.400 -0.024 0.000 2.912 252 D HA 0.103 4.743 4.640 0.000 0.000 0.263 252 D C -2.015 174.303 176.300 0.030 0.000 1.152 252 D CA -0.444 53.562 54.000 0.009 0.000 0.728 252 D CB 1.462 42.261 40.800 -0.002 0.000 1.337 252 D HN -0.129 nan 8.370 nan 0.000 0.435 253 V N 3.125 123.076 119.914 0.062 0.000 2.357 253 V HA 0.466 4.586 4.120 0.000 0.000 0.281 253 V C 0.145 176.284 176.094 0.076 0.000 1.015 253 V CA -0.508 61.837 62.300 0.076 0.000 0.827 253 V CB 1.082 32.977 31.823 0.121 0.000 1.018 253 V HN 0.532 nan 8.190 nan 0.000 0.432 254 E N 3.215 123.445 120.200 0.050 0.000 2.493 254 E HA 0.836 5.186 4.350 0.000 0.000 0.243 254 E C 0.683 177.303 176.600 0.032 0.000 0.875 254 E CA -0.370 56.054 56.400 0.041 0.000 0.872 254 E CB 1.376 31.093 29.700 0.029 0.000 1.476 254 E HN 0.779 nan 8.360 nan 0.000 0.394 255 G N 1.255 110.069 108.800 0.023 0.000 2.602 255 G HA2 -0.455 3.505 3.960 0.000 0.000 0.306 255 G HA3 -0.455 3.505 3.960 0.000 0.000 0.306 255 G C 0.777 175.685 174.900 0.014 0.000 1.301 255 G CA 1.038 46.147 45.100 0.015 0.000 0.974 255 G HN 0.862 nan 8.290 nan 0.000 0.547 256 E N 0.246 120.452 120.200 0.010 0.000 2.204 256 E HA 0.176 4.526 4.350 0.000 0.000 0.194 256 E C 2.694 179.301 176.600 0.013 0.000 0.989 256 E CA 1.716 58.119 56.400 0.006 0.000 0.824 256 E CB -0.332 29.370 29.700 0.003 0.000 0.756 256 E HN 1.022 nan 8.360 nan 0.000 0.477 257 A N 1.647 124.479 122.820 0.020 0.000 1.902 257 A HA -0.144 4.176 4.320 0.000 0.000 0.217 257 A C 2.212 179.826 177.584 0.050 0.000 1.181 257 A CA 1.410 53.464 52.037 0.028 0.000 0.623 257 A CB -0.582 18.435 19.000 0.028 0.000 0.818 257 A HN 0.315 nan 8.150 nan 0.000 0.443 258 L N -0.388 120.873 121.223 0.063 0.000 2.023 258 L HA 0.061 4.401 4.340 0.000 0.000 0.205 258 L C 2.699 179.615 176.870 0.076 0.000 1.073 258 L CA 2.134 57.038 54.840 0.107 0.000 0.745 258 L CB -0.884 41.231 42.059 0.093 0.000 0.900 258 L HN 0.328 nan 8.230 nan 0.000 0.435 259 A N -1.380 121.452 122.820 0.020 0.000 1.997 259 A HA -0.270 4.050 4.320 0.000 0.000 0.221 259 A C 2.229 179.805 177.584 -0.014 0.000 1.172 259 A CA 2.525 54.548 52.037 -0.022 0.000 0.645 259 A CB -1.301 17.683 19.000 -0.026 0.000 0.813 259 A HN 0.571 nan 8.150 nan 0.000 0.454 260 T N 0.286 114.847 114.554 0.012 0.000 2.639 260 T HA -0.073 4.277 4.350 0.000 0.000 0.261 260 T C 1.819 176.537 174.700 0.030 0.000 1.053 260 T CA 1.442 63.548 62.100 0.010 0.000 1.158 260 T CB -0.474 68.401 68.868 0.010 0.000 0.863 260 T HN 0.375 nan 8.240 nan 0.000 0.413 261 L N 0.973 122.235 121.223 0.064 0.000 2.089 261 L HA -0.156 4.184 4.340 0.000 0.000 0.213 261 L C 2.605 179.584 176.870 0.182 0.000 1.079 261 L CA 0.944 55.839 54.840 0.091 0.000 0.758 261 L CB -0.802 41.324 42.059 0.111 0.000 0.891 261 L HN 0.151 nan 8.230 nan 0.000 0.433 262 V N -1.096 118.934 119.914 0.194 0.000 2.283 262 V HA -0.210 3.910 4.120 0.000 0.000 0.243 262 V C 2.352 178.433 176.094 -0.021 0.000 1.039 262 V CA 1.533 63.894 62.300 0.101 0.000 1.016 262 V CB -0.174 31.541 31.823 -0.179 0.000 0.650 262 V HN 0.196 nan 8.190 nan 0.000 0.449 263 V N 0.800 120.683 119.914 -0.052 0.000 2.407 263 V HA -0.229 3.891 4.120 0.000 0.000 0.248 263 V C 2.238 178.324 176.094 -0.013 0.000 1.055 263 V CA 2.035 64.303 62.300 -0.053 0.000 1.049 263 V CB -0.886 30.908 31.823 -0.049 0.000 0.662 263 V HN 0.577 nan 8.190 nan 0.000 0.455 264 N N 0.416 119.119 118.700 0.005 0.000 2.216 264 N HA -0.144 4.596 4.740 0.000 0.000 0.183 264 N C 1.884 177.406 175.510 0.020 0.000 1.017 264 N CA 1.298 54.353 53.050 0.007 0.000 0.861 264 N CB -0.175 38.313 38.487 0.002 0.000 0.986 264 N HN 0.436 nan 8.380 nan 0.000 0.428 265 K N 2.028 122.455 120.400 0.045 0.000 1.985 265 K HA 0.000 4.320 4.320 0.000 0.000 0.210 265 K C 1.973 178.612 176.600 0.066 0.000 1.047 265 K CA 1.120 57.449 56.287 0.070 0.000 0.932 265 K CB -0.702 31.896 32.500 0.163 0.000 0.716 265 K HN 0.079 nan 8.250 nan 0.000 0.439 266 L N 0.152 121.412 121.223 0.062 0.000 2.265 266 L HA -0.090 4.250 4.340 0.000 0.000 0.215 266 L C 2.550 179.439 176.870 0.031 0.000 1.117 266 L CA 0.929 55.800 54.840 0.052 0.000 0.782 266 L CB -0.265 41.810 42.059 0.027 0.000 0.914 266 L HN 0.169 nan 8.230 nan 0.000 0.441 267 R N -0.058 120.454 120.500 0.019 0.000 2.075 267 R HA 0.015 4.355 4.340 0.000 0.000 0.226 267 R C 1.484 177.793 176.300 0.014 0.000 1.114 267 R CA 1.336 57.443 56.100 0.012 0.000 0.972 267 R CB -0.082 30.221 30.300 0.004 0.000 0.869 267 R HN 0.307 nan 8.270 nan 0.000 0.437 268 G N -2.422 106.388 108.800 0.017 0.000 2.205 268 G HA2 -0.218 3.742 3.960 0.000 0.000 0.180 268 G HA3 -0.218 3.742 3.960 0.000 0.000 0.180 268 G C 0.979 175.885 174.900 0.010 0.000 1.004 268 G CA 0.409 45.519 45.100 0.015 0.000 0.670 268 G HN 0.321 nan 8.290 nan 0.000 0.496 269 T N -0.354 114.204 114.554 0.006 0.000 2.684 269 T HA 0.164 4.514 4.350 0.000 0.000 0.267 269 T C 0.611 175.309 174.700 -0.003 0.000 1.036 269 T CA 1.891 63.991 62.100 -0.000 0.000 1.148 269 T CB 0.013 68.880 68.868 -0.003 0.000 0.863 269 T HN 0.827 nan 8.240 nan 0.000 0.436 270 L N 0.482 121.704 121.223 -0.002 0.000 2.505 270 L HA 0.463 4.803 4.340 0.000 0.000 0.259 270 L C -0.938 175.928 176.870 -0.007 0.000 0.952 270 L CA -0.730 54.105 54.840 -0.008 0.000 0.840 270 L CB 2.050 44.097 42.059 -0.021 0.000 1.358 270 L HN 0.027 nan 8.230 nan 0.000 0.409 271 S N 4.111 119.808 115.700 -0.005 0.000 2.404 271 S HA 0.783 5.253 4.470 0.000 0.000 0.309 271 S C -0.311 174.261 174.600 -0.046 0.000 1.076 271 S CA -0.016 58.179 58.200 -0.009 0.000 1.095 271 S CB 0.370 63.575 63.200 0.009 0.000 0.972 271 S HN 1.072 nan 8.310 nan 0.000 0.484 272 V N -0.563 119.282 119.914 -0.115 0.000 3.167 272 V HA 1.066 5.186 4.120 0.000 0.000 0.310 272 V C -0.399 175.380 176.094 -0.525 0.000 1.207 272 V CA -0.927 61.231 62.300 -0.236 0.000 1.059 272 V CB 1.109 32.790 31.823 -0.238 0.000 1.079 272 V HN 1.405 nan 8.190 nan 0.000 0.446 273 A N 0.219 122.650 122.820 -0.647 0.000 2.555 273 A HA 0.966 5.286 4.320 0.000 0.000 0.297 273 A C -0.526 176.754 177.584 -0.506 0.000 1.060 273 A CA -0.108 51.356 52.037 -0.955 0.000 0.710 273 A CB 1.251 20.116 19.000 -0.225 0.000 1.282 273 A HN 2.444 nan 8.150 nan 0.000 0.399 274 A N 1.085 123.717 122.820 -0.314 0.000 2.312 274 A HA 0.811 5.131 4.320 0.000 0.000 0.326 274 A C -0.696 177.066 177.584 0.296 0.000 1.172 274 A CA -0.524 51.602 52.037 0.149 0.000 0.821 274 A CB 1.031 20.235 19.000 0.341 0.000 1.166 274 A HN 1.624 nan 8.150 nan 0.000 0.493 275 V N 3.035 123.075 119.914 0.210 0.000 2.733 275 V HA 0.247 4.367 4.120 0.000 0.000 0.306 275 V C -0.168 176.023 176.094 0.162 0.000 1.084 275 V CA -0.940 61.502 62.300 0.236 0.000 0.905 275 V CB 2.030 34.038 31.823 0.308 0.000 1.010 275 V HN 1.013 nan 8.190 nan 0.000 0.424 276 K N 2.352 122.835 120.400 0.138 0.000 2.336 276 K HA 0.539 4.859 4.320 0.000 0.000 0.262 276 K C 0.562 177.142 176.600 -0.034 0.000 0.992 276 K CA 0.084 56.402 56.287 0.051 0.000 0.927 276 K CB 0.599 33.132 32.500 0.055 0.000 0.956 276 K HN 0.873 nan 8.250 nan 0.000 0.495 277 A N 3.413 126.166 122.820 -0.112 0.000 2.492 277 A HA 0.082 4.402 4.320 0.000 0.000 0.236 277 A C -1.380 176.050 177.584 -0.258 0.000 1.078 277 A CA -0.889 51.015 52.037 -0.220 0.000 0.773 277 A CB -0.390 18.502 19.000 -0.180 0.000 1.023 277 A HN 0.571 nan 8.150 nan 0.000 0.504 278 P HA -0.031 nan 4.420 nan 0.000 0.206 278 P C 1.333 178.637 177.300 0.007 0.000 1.085 278 P CA 0.980 63.918 63.100 -0.270 0.000 0.746 278 P CB -0.532 30.992 31.700 -0.293 0.000 0.586 279 G N -0.782 108.054 108.800 0.059 0.000 2.224 279 G HA2 0.126 4.086 3.960 0.000 0.000 0.357 279 G HA3 0.126 4.086 3.960 0.000 0.000 0.357 279 G C -0.259 174.873 174.900 0.386 0.000 1.436 279 G CA 0.330 45.548 45.100 0.197 0.000 1.070 279 G HN 0.291 nan 8.290 nan 0.000 0.556 280 F N -2.307 117.635 119.950 -0.012 0.000 2.849 280 F HA 0.601 5.128 4.527 -0.000 0.000 0.341 280 F C 1.217 177.013 175.800 -0.007 0.000 1.185 280 F CA 0.060 58.056 58.000 -0.006 0.000 1.007 280 F CB 0.684 39.688 39.000 0.008 0.000 1.454 280 F HN 1.036 nan 8.300 nan 0.000 0.518 281 G N 1.070 109.983 108.800 0.188 0.000 2.596 281 G HA2 -0.310 3.650 3.960 0.000 0.000 0.334 281 G HA3 -0.310 3.650 3.960 0.000 0.000 0.334 281 G C 0.438 175.362 174.900 0.040 0.000 1.351 281 G CA 0.750 45.908 45.100 0.096 0.000 0.965 281 G HN 0.622 nan 8.290 nan 0.000 0.533 282 D N 0.254 120.675 120.400 0.035 0.000 2.363 282 D HA 0.021 4.661 4.640 0.000 0.000 0.226 282 D C 2.210 178.517 176.300 0.011 0.000 1.020 282 D CA 0.635 54.643 54.000 0.014 0.000 0.892 282 D CB 0.099 40.907 40.800 0.013 0.000 0.900 282 D HN 0.477 nan 8.370 nan 0.000 0.531 283 R N 1.369 121.886 120.500 0.028 0.000 2.066 283 R HA -0.045 4.295 4.340 0.000 0.000 0.224 283 R C 2.279 178.587 176.300 0.013 0.000 1.122 283 R CA 0.599 56.714 56.100 0.025 0.000 0.974 283 R CB 0.116 30.441 30.300 0.042 0.000 0.871 283 R HN 0.067 nan 8.270 nan 0.000 0.435 284 R N 0.508 121.016 120.500 0.013 0.000 2.193 284 R HA -0.063 4.277 4.340 0.000 0.000 0.229 284 R C 1.644 177.911 176.300 -0.056 0.000 1.110 284 R CA 1.282 57.364 56.100 -0.031 0.000 0.988 284 R CB -0.184 30.079 30.300 -0.061 0.000 0.871 284 R HN 0.172 nan 8.270 nan 0.000 0.458 285 K N 0.763 121.138 120.400 -0.042 0.000 2.001 285 K HA -0.063 4.257 4.320 0.000 0.000 0.208 285 K C 2.005 178.579 176.600 -0.044 0.000 1.048 285 K CA 1.260 57.518 56.287 -0.049 0.000 0.932 285 K CB -0.003 32.476 32.500 -0.035 0.000 0.715 285 K HN 0.162 nan 8.250 nan 0.000 0.437 286 E N 0.546 120.730 120.200 -0.026 0.000 2.204 286 E HA -0.129 4.221 4.350 0.000 0.000 0.195 286 E C 1.904 178.493 176.600 -0.018 0.000 0.990 286 E CA 1.097 57.485 56.400 -0.019 0.000 0.821 286 E CB 0.021 29.718 29.700 -0.006 0.000 0.750 286 E HN 0.369 nan 8.360 nan 0.000 0.477 287 M N -0.221 119.371 119.600 -0.014 0.000 2.287 287 M HA -0.029 4.451 4.480 0.000 0.000 0.266 287 M C 2.299 178.560 176.300 -0.064 0.000 1.079 287 M CA 0.654 55.957 55.300 0.005 0.000 1.146 287 M CB -0.064 32.556 32.600 0.034 0.000 1.374 287 M HN 0.056 nan 8.290 nan 0.000 0.435 288 L N -0.096 121.069 121.223 -0.097 0.000 2.079 288 L HA -0.239 4.101 4.340 0.000 0.000 0.210 288 L C 2.625 179.416 176.870 -0.131 0.000 1.081 288 L CA 1.044 55.804 54.840 -0.133 0.000 0.752 288 L CB -0.646 41.339 42.059 -0.123 0.000 0.896 288 L HN 0.231 nan 8.230 nan 0.000 0.433 289 K N 0.099 120.438 120.400 -0.102 0.000 2.097 289 K HA -0.189 4.131 4.320 0.000 0.000 0.206 289 K C 1.635 178.173 176.600 -0.105 0.000 1.049 289 K CA 1.600 57.832 56.287 -0.093 0.000 0.933 289 K CB -0.222 32.240 32.500 -0.063 0.000 0.717 289 K HN 0.297 nan 8.250 nan 0.000 0.442 290 D N 0.520 120.856 120.400 -0.108 0.000 2.097 290 D HA -0.072 4.568 4.640 0.000 0.000 0.197 290 D C 1.942 178.056 176.300 -0.309 0.000 0.984 290 D CA 0.849 54.769 54.000 -0.134 0.000 0.826 290 D CB -0.146 40.633 40.800 -0.035 0.000 0.973 290 D HN 0.152 nan 8.370 nan 0.000 0.460 291 I N 0.878 121.198 120.570 -0.415 0.000 2.264 291 I HA -0.291 3.879 4.170 0.000 0.000 0.248 291 I C 2.365 178.327 176.117 -0.259 0.000 1.111 291 I CA 0.986 61.996 61.300 -0.483 0.000 1.382 291 I CB -0.335 37.481 38.000 -0.307 0.000 1.060 291 I HN -0.040 nan 8.210 nan 0.000 0.418 292 A N 1.155 123.865 122.820 -0.182 0.000 1.841 292 A HA -0.210 4.110 4.320 0.000 0.000 0.216 292 A C 2.581 180.099 177.584 -0.111 0.000 1.199 292 A CA 2.087 54.048 52.037 -0.126 0.000 0.621 292 A CB -1.169 17.762 19.000 -0.114 0.000 0.835 292 A HN 0.417 nan 8.150 nan 0.000 0.445 293 A N -1.022 121.735 122.820 -0.105 0.000 2.093 293 A HA -0.019 4.301 4.320 0.000 0.000 0.222 293 A C 2.093 179.633 177.584 -0.073 0.000 1.162 293 A CA 2.046 54.038 52.037 -0.075 0.000 0.655 293 A CB -0.711 18.253 19.000 -0.059 0.000 0.805 293 A HN 0.472 nan 8.150 nan 0.000 0.461 294 V N -0.537 119.309 119.914 -0.113 0.000 2.599 294 V HA -0.105 4.015 4.120 0.000 0.000 0.245 294 V C 2.679 178.731 176.094 -0.070 0.000 1.046 294 V CA 2.039 64.285 62.300 -0.090 0.000 1.065 294 V CB -0.672 31.062 31.823 -0.147 0.000 0.703 294 V HN 0.773 nan 8.190 nan 0.000 0.464 295 T N -2.819 111.683 114.554 -0.086 0.000 3.054 295 T HA 0.308 4.658 4.350 0.000 0.000 0.259 295 T C 1.688 176.356 174.700 -0.053 0.000 1.092 295 T CA 1.102 63.164 62.100 -0.063 0.000 1.121 295 T CB 0.646 69.479 68.868 -0.058 0.000 0.912 295 T HN 0.817 nan 8.240 nan 0.000 0.489 296 G N 0.966 109.734 108.800 -0.052 0.000 2.258 296 G HA2 -0.097 3.863 3.960 0.000 0.000 0.233 296 G HA3 -0.097 3.863 3.960 0.000 0.000 0.233 296 G C 0.618 175.501 174.900 -0.029 0.000 1.006 296 G CA -0.017 45.061 45.100 -0.037 0.000 0.620 296 G HN 0.966 nan 8.290 nan 0.000 0.511 297 G N -0.412 108.370 108.800 -0.030 0.000 2.647 297 G HA2 0.484 4.444 3.960 0.000 0.000 0.271 297 G HA3 0.484 4.444 3.960 0.000 0.000 0.271 297 G C 0.024 174.892 174.900 -0.053 0.000 1.300 297 G CA 1.035 46.122 45.100 -0.021 0.000 0.997 297 G HN 0.745 nan 8.290 nan 0.000 0.533 298 T N -0.546 113.965 114.554 -0.072 0.000 2.856 298 T HA 0.423 4.773 4.350 0.000 0.000 0.283 298 T C -0.031 174.548 174.700 -0.201 0.000 1.008 298 T CA -0.374 61.642 62.100 -0.141 0.000 0.997 298 T CB 1.804 70.576 68.868 -0.159 0.000 0.992 298 T HN 0.331 nan 8.240 nan 0.000 0.454 299 V N 4.042 123.807 119.914 -0.249 0.000 2.455 299 V HA 0.244 4.364 4.120 0.000 0.000 0.273 299 V C 0.779 176.641 176.094 -0.387 0.000 1.045 299 V CA -0.391 61.761 62.300 -0.248 0.000 0.976 299 V CB 0.379 32.086 31.823 -0.194 0.000 0.993 299 V HN 0.819 nan 8.190 nan 0.000 0.475 300 I N 4.231 124.631 120.570 -0.284 0.000 2.426 300 I HA 0.034 4.204 4.170 0.000 0.000 0.282 300 I C 0.678 176.700 176.117 -0.157 0.000 1.064 300 I CA 0.254 61.397 61.300 -0.263 0.000 2.047 300 I CB -0.402 37.538 38.000 -0.099 0.000 1.497 300 I HN 0.603 nan 8.210 nan 0.000 0.899 301 S N 3.202 118.779 115.700 -0.206 0.000 2.466 301 S HA -0.013 4.457 4.470 0.000 0.000 0.286 301 S C 1.493 176.109 174.600 0.026 0.000 1.221 301 S CA -0.433 57.719 58.200 -0.079 0.000 1.091 301 S CB 0.251 63.406 63.200 -0.076 0.000 0.956 301 S HN 0.656 nan 8.310 nan 0.000 0.501 302 E N 2.319 122.531 120.200 0.020 0.000 2.267 302 E HA -0.246 4.104 4.350 0.000 0.000 0.197 302 E C 0.710 177.342 176.600 0.054 0.000 0.998 302 E CA 1.425 57.852 56.400 0.045 0.000 0.830 302 E CB -0.199 29.512 29.700 0.017 0.000 0.751 302 E HN 0.764 nan 8.360 nan 0.000 0.491 303 E N 0.260 120.485 120.200 0.042 0.000 2.496 303 E HA 0.150 4.500 4.350 0.000 0.000 0.200 303 E C 1.056 177.695 176.600 0.064 0.000 1.016 303 E CA -0.133 56.292 56.400 0.042 0.000 0.962 303 E CB 0.634 30.346 29.700 0.020 0.000 1.071 303 E HN 0.276 nan 8.360 nan 0.000 0.457 304 L N 0.015 121.309 121.223 0.119 0.000 2.781 304 L HA 0.500 4.840 4.340 0.000 0.000 0.245 304 L C 0.900 177.920 176.870 0.250 0.000 1.118 304 L CA 1.057 56.005 54.840 0.180 0.000 0.918 304 L CB 0.758 42.935 42.059 0.197 0.000 1.246 304 L HN 0.292 nan 8.230 nan 0.000 0.526 305 G N -0.128 108.811 108.800 0.232 0.000 2.526 305 G HA2 -0.190 3.770 3.960 0.000 0.000 0.225 305 G HA3 -0.190 3.770 3.960 0.000 0.000 0.225 305 G C -0.502 174.414 174.900 0.026 0.000 1.120 305 G CA -0.119 45.039 45.100 0.097 0.000 0.904 305 G HN 0.088 nan 8.290 nan 0.000 0.498 306 F N -0.355 119.588 119.950 -0.012 0.000 2.588 306 F HA 0.706 5.233 4.527 -0.000 0.000 0.314 306 F C 0.399 176.192 175.800 -0.013 0.000 1.069 306 F CA -0.973 57.020 58.000 -0.012 0.000 0.931 306 F CB 2.168 41.160 39.000 -0.013 0.000 1.260 306 F HN -0.035 nan 8.300 nan 0.000 0.465 307 K N 2.266 122.761 120.400 0.157 0.000 2.323 307 K HA 0.305 4.625 4.320 0.000 0.000 0.259 307 K C 0.445 177.098 176.600 0.088 0.000 0.947 307 K CA -0.727 55.611 56.287 0.086 0.000 0.819 307 K CB 2.267 34.787 32.500 0.032 0.000 1.109 307 K HN 0.542 nan 8.250 nan 0.000 0.429 308 L N 4.561 125.822 121.223 0.062 0.000 2.051 308 L HA -0.256 4.084 4.340 0.000 0.000 0.214 308 L C 2.007 178.896 176.870 0.031 0.000 1.076 308 L CA 2.077 56.943 54.840 0.042 0.000 0.758 308 L CB -0.384 41.688 42.059 0.022 0.000 0.890 308 L HN 0.773 nan 8.230 nan 0.000 0.433 309 E N -1.472 118.742 120.200 0.023 0.000 2.118 309 E HA -0.225 4.125 4.350 0.000 0.000 0.195 309 E C 0.826 177.434 176.600 0.013 0.000 0.992 309 E CA 1.400 57.807 56.400 0.011 0.000 0.804 309 E CB -0.683 29.021 29.700 0.006 0.000 0.741 309 E HN 0.572 nan 8.360 nan 0.000 0.458 310 N N 1.263 119.977 118.700 0.024 0.000 2.346 310 N HA 0.191 4.931 4.740 0.000 0.000 0.225 310 N C -0.310 175.230 175.510 0.050 0.000 1.144 310 N CA 0.392 53.456 53.050 0.022 0.000 0.837 310 N CB 0.656 39.145 38.487 0.005 0.000 1.069 310 N HN 0.217 nan 8.380 nan 0.000 0.487 311 A N 0.158 123.009 122.820 0.051 0.000 2.287 311 A HA 0.660 4.980 4.320 0.000 0.000 0.273 311 A C 0.464 178.065 177.584 0.028 0.000 1.091 311 A CA 0.047 52.122 52.037 0.063 0.000 0.817 311 A CB 0.585 19.611 19.000 0.044 0.000 1.069 311 A HN 0.142 nan 8.150 nan 0.000 0.492 312 T N 0.287 114.858 114.554 0.030 0.000 2.883 312 T HA 0.417 4.767 4.350 0.000 0.000 0.296 312 T C 1.049 175.740 174.700 -0.016 0.000 1.117 312 T CA -0.681 61.421 62.100 0.003 0.000 1.006 312 T CB 1.158 70.039 68.868 0.021 0.000 1.191 312 T HN 0.403 nan 8.240 nan 0.000 0.508 313 L N 1.084 122.275 121.223 -0.053 0.000 2.275 313 L HA -0.088 4.252 4.340 0.000 0.000 0.215 313 L C 2.761 179.653 176.870 0.037 0.000 1.119 313 L CA 1.213 56.002 54.840 -0.085 0.000 0.790 313 L CB -0.633 41.326 42.059 -0.166 0.000 0.919 313 L HN 0.845 nan 8.230 nan 0.000 0.443 314 S N 0.779 116.501 115.700 0.038 0.000 2.383 314 S HA -0.195 4.275 4.470 0.000 0.000 0.227 314 S C 1.652 176.291 174.600 0.065 0.000 1.026 314 S CA 0.992 59.227 58.200 0.059 0.000 0.981 314 S CB -0.368 62.860 63.200 0.046 0.000 0.818 314 S HN 0.605 nan 8.310 nan 0.000 0.472 315 M N 0.639 120.274 119.600 0.058 0.000 2.626 315 M HA 0.487 4.967 4.480 0.000 0.000 0.262 315 M C -0.463 175.858 176.300 0.035 0.000 1.256 315 M CA -0.088 55.237 55.300 0.043 0.000 0.981 315 M CB -0.308 32.322 32.600 0.051 0.000 1.492 315 M HN 0.093 nan 8.290 nan 0.000 0.474 316 L N 0.937 122.211 121.223 0.085 0.000 2.344 316 L HA 0.756 5.096 4.340 0.000 0.000 0.272 316 L C 0.677 177.617 176.870 0.116 0.000 1.035 316 L CA -0.820 54.097 54.840 0.128 0.000 0.807 316 L CB 1.697 43.913 42.059 0.262 0.000 1.237 316 L HN 0.364 nan 8.230 nan 0.000 0.442 317 G N 1.073 109.920 108.800 0.078 0.000 2.476 317 G HA2 0.543 4.503 3.960 0.000 0.000 0.269 317 G HA3 0.543 4.503 3.960 0.000 0.000 0.269 317 G C -0.873 174.016 174.900 -0.019 0.000 1.195 317 G CA -0.345 44.764 45.100 0.015 0.000 0.843 317 G HN 0.608 nan 8.290 nan 0.000 0.545 318 R N 0.011 120.455 120.500 -0.093 0.000 2.604 318 R HA 0.633 4.973 4.340 0.000 0.000 0.281 318 R C -0.959 175.254 176.300 -0.146 0.000 1.020 318 R CA -0.462 55.509 56.100 -0.214 0.000 0.899 318 R CB 1.877 31.998 30.300 -0.298 0.000 1.205 318 R HN 0.839 nan 8.270 nan 0.000 0.450 319 A N 2.083 124.814 122.820 -0.148 0.000 2.556 319 A HA 0.259 4.579 4.320 0.000 0.000 0.294 319 A C 0.172 177.702 177.584 -0.090 0.000 1.091 319 A CA -0.657 51.327 52.037 -0.089 0.000 0.704 319 A CB 1.835 20.806 19.000 -0.047 0.000 1.300 319 A HN 0.966 nan 8.150 nan 0.000 0.406 320 E N 0.193 120.356 120.200 -0.061 0.000 2.110 320 E HA -0.074 4.276 4.350 0.000 0.000 0.193 320 E C 0.701 177.278 176.600 -0.039 0.000 0.988 320 E CA 1.124 57.493 56.400 -0.051 0.000 0.804 320 E CB 0.140 29.819 29.700 -0.035 0.000 0.745 320 E HN 0.500 nan 8.360 nan 0.000 0.458 321 R N -1.268 119.215 120.500 -0.028 0.000 2.690 321 R HA 0.425 4.765 4.340 0.000 0.000 0.269 321 R C -2.138 174.157 176.300 -0.009 0.000 1.037 321 R CA -0.649 55.441 56.100 -0.017 0.000 0.877 321 R CB 2.171 32.465 30.300 -0.011 0.000 1.255 321 R HN -0.035 nan 8.270 nan 0.000 0.467 322 V N 2.837 122.750 119.914 -0.001 0.000 2.711 322 V HA 0.504 4.624 4.120 0.000 0.000 0.304 322 V C -0.917 175.184 176.094 0.011 0.000 1.097 322 V CA -0.741 61.561 62.300 0.004 0.000 0.906 322 V CB 2.069 33.901 31.823 0.014 0.000 1.015 322 V HN 0.683 nan 8.190 nan 0.000 0.427 323 R N 4.821 125.320 120.500 -0.002 0.000 2.445 323 R HA 0.773 5.113 4.340 0.000 0.000 0.308 323 R C -1.191 175.115 176.300 0.010 0.000 0.961 323 R CA -0.592 55.515 56.100 0.011 0.000 0.862 323 R CB 2.211 32.508 30.300 -0.005 0.000 1.144 323 R HN 0.595 nan 8.270 nan 0.000 0.447 324 I N 2.356 122.972 120.570 0.077 0.000 2.468 324 I HA 0.240 4.410 4.170 0.000 0.000 0.284 324 I C -0.264 175.944 176.117 0.151 0.000 1.038 324 I CA -0.513 60.854 61.300 0.111 0.000 1.083 324 I CB 2.177 40.322 38.000 0.241 0.000 1.223 324 I HN 0.535 nan 8.210 nan 0.000 0.443 325 T N 3.556 118.078 114.554 -0.054 0.000 2.897 325 T HA 0.169 4.519 4.350 0.000 0.000 0.278 325 T C 1.154 175.493 174.700 -0.602 0.000 0.981 325 T CA -0.792 61.228 62.100 -0.133 0.000 0.973 325 T CB 1.840 70.651 68.868 -0.095 0.000 1.092 325 T HN 0.587 nan 8.240 nan 0.000 0.543 326 K N 0.924 120.978 120.400 -0.577 0.000 2.366 326 K HA -0.187 4.133 4.320 0.000 0.000 0.202 326 K C 0.425 176.748 176.600 -0.462 0.000 1.045 326 K CA 1.902 57.767 56.287 -0.705 0.000 0.934 326 K CB -0.041 32.344 32.500 -0.192 0.000 0.746 326 K HN 0.758 nan 8.250 nan 0.000 0.470 327 D N -1.770 118.447 120.400 -0.304 0.000 2.682 327 D HA 0.035 4.675 4.640 0.000 0.000 0.291 327 D C -0.730 175.503 176.300 -0.112 0.000 1.585 327 D CA -0.291 53.612 54.000 -0.162 0.000 0.845 327 D CB -0.018 40.725 40.800 -0.094 0.000 1.323 327 D HN 0.190 nan 8.370 nan 0.000 0.438 328 E N 0.245 120.353 120.200 -0.152 0.000 2.343 328 E HA 0.462 4.812 4.350 0.000 0.000 0.278 328 E C -1.599 174.885 176.600 -0.194 0.000 0.910 328 E CA -0.358 55.954 56.400 -0.146 0.000 0.757 328 E CB 2.357 31.982 29.700 -0.124 0.000 1.218 328 E HN -0.128 nan 8.360 nan 0.000 0.435 329 T N 2.371 116.711 114.554 -0.357 0.000 2.881 329 T HA 0.422 4.772 4.350 0.000 0.000 0.291 329 T C -1.172 173.214 174.700 -0.523 0.000 0.990 329 T CA -0.507 61.321 62.100 -0.454 0.000 0.976 329 T CB 1.612 70.098 68.868 -0.637 0.000 0.970 329 T HN 0.341 nan 8.240 nan 0.000 0.438 330 T N 3.893 118.291 114.554 -0.259 0.000 2.809 330 T HA 0.518 4.868 4.350 0.000 0.000 0.284 330 T C 0.006 174.664 174.700 -0.070 0.000 0.992 330 T CA -0.517 61.485 62.100 -0.164 0.000 0.957 330 T CB 0.630 69.438 68.868 -0.100 0.000 0.942 330 T HN 0.460 nan 8.240 nan 0.000 0.439 331 I N 3.871 124.440 120.570 -0.002 0.000 2.310 331 I HA 0.282 4.452 4.170 0.000 0.000 0.287 331 I C 0.064 176.210 176.117 0.047 0.000 1.073 331 I CA -0.707 60.620 61.300 0.045 0.000 1.216 331 I CB 0.675 38.738 38.000 0.105 0.000 1.415 331 I HN 0.294 nan 8.210 nan 0.000 0.480 332 V N 4.564 124.489 119.914 0.017 0.000 2.785 332 V HA 0.379 4.499 4.120 0.000 0.000 0.300 332 V C 1.264 177.360 176.094 0.003 0.000 1.062 332 V CA -0.314 61.993 62.300 0.012 0.000 1.029 332 V CB 1.287 33.110 31.823 -0.000 0.000 1.024 332 V HN 1.002 nan 8.190 nan 0.000 0.477 333 G N 2.952 111.753 108.800 0.002 0.000 2.395 333 G HA2 -0.143 3.817 3.960 0.000 0.000 0.292 333 G HA3 -0.143 3.817 3.960 0.000 0.000 0.292 333 G C 0.532 175.420 174.900 -0.019 0.000 0.953 333 G CA 0.115 45.209 45.100 -0.010 0.000 1.207 333 G HN 1.442 nan 8.290 nan 0.000 0.503 334 G N -0.417 108.379 108.800 -0.007 0.000 2.441 334 G HA2 0.441 4.401 3.960 0.000 0.000 0.243 334 G HA3 0.441 4.401 3.960 0.000 0.000 0.243 334 G C 0.839 175.720 174.900 -0.032 0.000 1.281 334 G CA -0.420 44.667 45.100 -0.021 0.000 0.854 334 G HN 0.297 nan 8.290 nan 0.000 0.560 335 K N 1.828 122.199 120.400 -0.048 0.000 2.404 335 K HA 0.081 4.401 4.320 0.000 0.000 0.194 335 K C 1.668 178.246 176.600 -0.037 0.000 1.023 335 K CA 0.178 56.437 56.287 -0.047 0.000 1.094 335 K CB 0.146 32.606 32.500 -0.067 0.000 0.841 335 K HN 0.559 nan 8.250 nan 0.000 0.523 336 G N 1.916 110.694 108.800 -0.037 0.000 2.765 336 G HA2 -0.186 3.774 3.960 0.000 0.000 0.230 336 G HA3 -0.186 3.774 3.960 0.000 0.000 0.230 336 G C -0.309 174.577 174.900 -0.023 0.000 1.238 336 G CA -0.189 44.891 45.100 -0.033 0.000 0.854 336 G HN 0.169 nan 8.290 nan 0.000 0.579 337 K N 0.594 120.981 120.400 -0.020 0.000 2.339 337 K HA 0.116 4.436 4.320 0.000 0.000 0.286 337 K C 1.545 178.139 176.600 -0.010 0.000 1.050 337 K CA -0.372 55.907 56.287 -0.013 0.000 0.956 337 K CB 0.709 33.203 32.500 -0.011 0.000 0.990 337 K HN 0.564 nan 8.250 nan 0.000 0.475 338 K N 2.896 123.291 120.400 -0.007 0.000 2.113 338 K HA -0.232 4.088 4.320 0.000 0.000 0.208 338 K C 0.760 177.359 176.600 -0.002 0.000 1.047 338 K CA 2.015 58.300 56.287 -0.003 0.000 0.928 338 K CB 0.212 32.711 32.500 -0.002 0.000 0.716 338 K HN 0.551 nan 8.250 nan 0.000 0.446 339 E N 0.733 120.931 120.200 -0.003 0.000 2.150 339 E HA -0.132 4.218 4.350 0.000 0.000 0.193 339 E C 1.460 178.058 176.600 -0.003 0.000 0.985 339 E CA 1.470 57.869 56.400 -0.002 0.000 0.814 339 E CB -0.090 29.609 29.700 -0.001 0.000 0.752 339 E HN 0.389 nan 8.360 nan 0.000 0.466 340 D N -0.080 120.316 120.400 -0.007 0.000 2.144 340 D HA -0.090 4.550 4.640 0.000 0.000 0.199 340 D C 1.687 177.981 176.300 -0.011 0.000 0.984 340 D CA 0.839 54.831 54.000 -0.012 0.000 0.834 340 D CB 0.024 40.812 40.800 -0.020 0.000 0.955 340 D HN 0.148 nan 8.370 nan 0.000 0.465 341 I N 0.704 121.270 120.570 -0.007 0.000 2.193 341 I HA -0.198 3.972 4.170 0.000 0.000 0.240 341 I C 2.171 178.294 176.117 0.009 0.000 1.084 341 I CA 1.065 62.366 61.300 0.002 0.000 1.365 341 I CB -0.284 37.722 38.000 0.009 0.000 1.064 341 I HN 0.010 nan 8.210 nan 0.000 0.410 342 E N 1.085 121.290 120.200 0.008 0.000 2.097 342 E HA -0.254 4.096 4.350 0.000 0.000 0.196 342 E C 2.272 178.877 176.600 0.007 0.000 1.000 342 E CA 1.485 57.891 56.400 0.009 0.000 0.804 342 E CB -0.224 29.480 29.700 0.007 0.000 0.740 342 E HN 0.526 nan 8.360 nan 0.000 0.454 343 A N 1.117 123.940 122.820 0.004 0.000 1.969 343 A HA -0.138 4.182 4.320 0.000 0.000 0.218 343 A C 2.096 179.682 177.584 0.003 0.000 1.169 343 A CA 1.224 53.262 52.037 0.002 0.000 0.635 343 A CB -0.230 18.770 19.000 -0.000 0.000 0.810 343 A HN -0.025 nan 8.150 nan 0.000 0.445 344 R N 0.053 120.555 120.500 0.002 0.000 2.090 344 R HA 0.112 4.452 4.340 0.000 0.000 0.228 344 R C 1.730 178.038 176.300 0.013 0.000 1.110 344 R CA 1.292 57.394 56.100 0.003 0.000 0.973 344 R CB -0.624 29.675 30.300 -0.002 0.000 0.869 344 R HN 0.588 nan 8.270 nan 0.000 0.440 345 I N 0.431 121.012 120.570 0.018 0.000 2.141 345 I HA -0.237 3.933 4.170 0.000 0.000 0.236 345 I C 1.338 177.464 176.117 0.015 0.000 1.071 345 I CA 1.143 62.457 61.300 0.022 0.000 1.345 345 I CB -0.342 37.673 38.000 0.025 0.000 1.066 345 I HN 0.181 nan 8.210 nan 0.000 0.406 346 N N 1.202 119.908 118.700 0.011 0.000 2.588 346 N HA -0.122 4.618 4.740 0.000 0.000 0.190 346 N C 1.619 177.133 175.510 0.007 0.000 1.094 346 N CA 1.244 54.299 53.050 0.009 0.000 0.921 346 N CB -0.279 38.212 38.487 0.007 0.000 0.959 346 N HN 0.475 nan 8.380 nan 0.000 0.448 347 G N 0.432 109.236 108.800 0.007 0.000 2.494 347 G HA2 -0.035 3.925 3.960 0.000 0.000 0.216 347 G HA3 -0.035 3.925 3.960 0.000 0.000 0.216 347 G C 1.626 176.528 174.900 0.005 0.000 1.140 347 G CA -0.032 45.071 45.100 0.005 0.000 0.801 347 G HN 0.240 nan 8.290 nan 0.000 0.536 348 I N 0.147 120.722 120.570 0.007 0.000 2.333 348 I HA -0.041 4.129 4.170 0.000 0.000 0.246 348 I C 2.690 178.809 176.117 0.003 0.000 1.106 348 I CA 0.818 62.121 61.300 0.005 0.000 1.411 348 I CB -0.105 37.901 38.000 0.010 0.000 1.082 348 I HN 0.058 nan 8.210 nan 0.000 0.420 349 K N 1.159 121.562 120.400 0.005 0.000 2.002 349 K HA -0.151 4.169 4.320 0.000 0.000 0.209 349 K C 1.654 178.256 176.600 0.003 0.000 1.048 349 K CA 1.286 57.575 56.287 0.005 0.000 0.930 349 K CB -0.170 32.333 32.500 0.006 0.000 0.714 349 K HN -0.038 nan 8.250 nan 0.000 0.438 350 K N 1.096 121.498 120.400 0.004 0.000 2.643 350 K HA -0.044 4.276 4.320 0.000 0.000 0.193 350 K C 1.274 177.875 176.600 0.003 0.000 1.027 350 K CA 0.592 56.881 56.287 0.004 0.000 1.033 350 K CB 0.086 32.588 32.500 0.004 0.000 0.827 350 K HN 0.190 nan 8.250 nan 0.000 0.500 351 E N -0.633 119.568 120.200 0.002 0.000 2.399 351 E HA 0.110 4.460 4.350 0.000 0.000 0.206 351 E C 1.400 177.999 176.600 -0.001 0.000 0.812 351 E CA 0.145 56.545 56.400 0.000 0.000 1.138 351 E CB 0.280 29.980 29.700 -0.001 0.000 1.140 351 E HN 0.183 nan 8.360 nan 0.000 0.536 352 L N 1.943 123.165 121.223 -0.002 0.000 2.191 352 L HA -0.106 4.234 4.340 0.000 0.000 0.212 352 L C 1.763 178.632 176.870 -0.000 0.000 1.103 352 L CA 1.362 56.200 54.840 -0.003 0.000 0.769 352 L CB -0.332 41.724 42.059 -0.004 0.000 0.908 352 L HN 0.174 nan 8.230 nan 0.000 0.438 353 E N -0.839 119.362 120.200 0.002 0.000 2.322 353 E HA -0.033 4.317 4.350 0.000 0.000 0.195 353 E C 0.369 176.971 176.600 0.004 0.000 1.198 353 E CA 0.397 56.799 56.400 0.003 0.000 1.132 353 E CB -0.118 29.584 29.700 0.003 0.000 1.213 353 E HN 0.273 nan 8.360 nan 0.000 0.450 354 T N -1.042 113.514 114.554 0.003 0.000 3.259 354 T HA 0.025 4.375 4.350 0.000 0.000 0.287 354 T C 0.124 174.827 174.700 0.005 0.000 0.874 354 T CA -0.279 61.824 62.100 0.004 0.000 0.878 354 T CB 0.838 69.708 68.868 0.004 0.000 1.223 354 T HN 0.095 nan 8.240 nan 0.000 0.630 355 T N 2.683 117.239 114.554 0.003 0.000 2.856 355 T HA 0.326 4.676 4.350 0.000 0.000 0.292 355 T C 0.213 174.918 174.700 0.009 0.000 0.980 355 T CA -0.320 61.782 62.100 0.004 0.000 1.091 355 T CB 1.508 70.374 68.868 -0.004 0.000 0.936 355 T HN 0.048 nan 8.240 nan 0.000 0.503 356 D N 1.590 121.999 120.400 0.014 0.000 2.799 356 D HA 0.024 4.664 4.640 0.000 0.000 0.267 356 D C 1.006 177.323 176.300 0.028 0.000 1.468 356 D CA 0.464 54.476 54.000 0.019 0.000 1.077 356 D CB -0.436 40.376 40.800 0.019 0.000 1.065 356 D HN 0.625 nan 8.370 nan 0.000 0.359 357 S N 1.992 117.715 115.700 0.040 0.000 3.631 357 S HA -0.173 4.297 4.470 0.000 0.000 0.431 357 S C 0.976 175.620 174.600 0.073 0.000 1.132 357 S CA 0.175 58.414 58.200 0.065 0.000 1.188 357 S CB 0.144 63.399 63.200 0.090 0.000 0.805 357 S HN 0.255 nan 8.310 nan 0.000 0.526 358 E N 2.320 122.563 120.200 0.071 0.000 2.284 358 E HA -0.268 4.082 4.350 0.000 0.000 0.200 358 E C 1.206 177.867 176.600 0.102 0.000 1.008 358 E CA 1.383 57.823 56.400 0.066 0.000 0.829 358 E CB -0.151 29.585 29.700 0.059 0.000 0.744 358 E HN 0.992 nan 8.360 nan 0.000 0.491 359 Y N 0.150 120.449 120.300 -0.001 0.000 2.263 359 Y HA -0.044 4.506 4.550 0.000 0.000 0.292 359 Y C 1.960 177.860 175.900 -0.001 0.000 1.130 359 Y CA 1.316 59.414 58.100 -0.003 0.000 1.179 359 Y CB -0.511 37.946 38.460 -0.005 0.000 0.998 359 Y HN 0.094 nan 8.280 nan 0.000 0.532 360 A N 0.619 123.389 122.820 -0.083 0.000 1.968 360 A HA -0.095 4.225 4.320 0.000 0.000 0.217 360 A C 2.229 179.736 177.584 -0.129 0.000 1.169 360 A CA 1.230 53.170 52.037 -0.162 0.000 0.638 360 A CB -0.445 18.529 19.000 -0.043 0.000 0.812 360 A HN 0.511 nan 8.150 nan 0.000 0.446 361 R N -0.228 120.233 120.500 -0.066 0.000 2.235 361 R HA -0.016 4.324 4.340 0.000 0.000 0.213 361 R C 1.524 177.789 176.300 -0.058 0.000 1.059 361 R CA 1.144 57.217 56.100 -0.045 0.000 0.997 361 R CB -0.124 30.168 30.300 -0.013 0.000 0.884 361 R HN 0.638 nan 8.270 nan 0.000 0.462 362 E N 0.401 120.549 120.200 -0.087 0.000 2.190 362 E HA -0.030 4.320 4.350 0.000 0.000 0.191 362 E C 1.633 178.157 176.600 -0.128 0.000 0.978 362 E CA 0.377 56.730 56.400 -0.079 0.000 0.839 362 E CB 0.315 29.993 29.700 -0.037 0.000 0.787 362 E HN 0.065 nan 8.360 nan 0.000 0.473 363 K N 0.691 120.955 120.400 -0.227 0.000 2.062 363 K HA -0.016 4.304 4.320 0.000 0.000 0.205 363 K C 1.859 178.389 176.600 -0.115 0.000 1.051 363 K CA 0.746 56.901 56.287 -0.219 0.000 0.941 363 K CB -0.140 32.152 32.500 -0.346 0.000 0.719 363 K HN 0.184 nan 8.250 nan 0.000 0.440 364 L N 1.031 122.196 121.223 -0.097 0.000 2.645 364 L HA 0.022 4.362 4.340 0.000 0.000 0.235 364 L C 1.880 178.730 176.870 -0.034 0.000 1.150 364 L CA 0.186 54.995 54.840 -0.051 0.000 0.911 364 L CB -0.059 41.974 42.059 -0.043 0.000 1.077 364 L HN 0.083 nan 8.230 nan 0.000 0.438 365 Q N 0.777 120.551 119.800 -0.043 0.000 2.431 365 Q HA -0.074 4.266 4.340 0.000 0.000 0.244 365 Q C 1.871 177.856 176.000 -0.025 0.000 0.880 365 Q CA 0.652 56.439 55.803 -0.028 0.000 0.954 365 Q CB 0.411 29.131 28.738 -0.030 0.000 1.105 365 Q HN 0.582 nan 8.270 nan 0.000 0.558 366 E N -0.788 119.390 120.200 -0.037 0.000 2.427 366 E HA -0.058 4.292 4.350 0.000 0.000 0.196 366 E C 1.713 178.292 176.600 -0.035 0.000 1.028 366 E CA 0.171 56.546 56.400 -0.041 0.000 0.864 366 E CB 0.064 29.735 29.700 -0.048 0.000 0.813 366 E HN 0.144 nan 8.360 nan 0.000 0.514 367 R N 0.139 120.636 120.500 -0.006 0.000 2.057 367 R HA 0.021 4.361 4.340 0.000 0.000 0.224 367 R C 2.263 178.598 176.300 0.059 0.000 1.136 367 R CA 0.872 56.998 56.100 0.044 0.000 0.968 367 R CB -0.255 30.076 30.300 0.053 0.000 0.863 367 R HN 0.199 nan 8.270 nan 0.000 0.433 368 L N 0.711 121.954 121.223 0.033 0.000 2.353 368 L HA -0.006 4.334 4.340 0.000 0.000 0.220 368 L C 1.761 178.649 176.870 0.028 0.000 1.133 368 L CA 1.490 56.351 54.840 0.035 0.000 0.798 368 L CB -0.364 41.707 42.059 0.019 0.000 0.922 368 L HN 0.120 nan 8.230 nan 0.000 0.445 369 A N -0.379 122.446 122.820 0.007 0.000 1.850 369 A HA -0.093 4.227 4.320 0.000 0.000 0.212 369 A C 2.245 179.822 177.584 -0.011 0.000 1.208 369 A CA 1.236 53.271 52.037 -0.004 0.000 0.609 369 A CB -0.363 18.622 19.000 -0.025 0.000 0.860 369 A HN 0.424 nan 8.150 nan 0.000 0.448 370 K N 0.035 120.395 120.400 -0.067 0.000 2.044 370 K HA -0.113 4.207 4.320 0.000 0.000 0.210 370 K C 1.857 178.492 176.600 0.058 0.000 1.049 370 K CA 1.539 57.728 56.287 -0.163 0.000 0.927 370 K CB -0.537 31.607 32.500 -0.594 0.000 0.713 370 K HN 0.418 nan 8.250 nan 0.000 0.443 371 L N 0.470 121.800 121.223 0.179 0.000 2.079 371 L HA -0.182 4.158 4.340 0.000 0.000 0.210 371 L C 2.191 179.136 176.870 0.124 0.000 1.081 371 L CA 1.096 56.068 54.840 0.221 0.000 0.752 371 L CB -0.442 41.712 42.059 0.158 0.000 0.896 371 L HN 0.224 nan 8.230 nan 0.000 0.433 372 A N -0.427 122.440 122.820 0.078 0.000 2.302 372 A HA 0.312 4.632 4.320 0.000 0.000 0.219 372 A C 1.676 179.290 177.584 0.050 0.000 1.243 372 A CA 0.501 52.571 52.037 0.054 0.000 0.856 372 A CB -0.651 18.373 19.000 0.040 0.000 0.893 372 A HN 0.494 nan 8.150 nan 0.000 0.491 373 G N -0.960 107.875 108.800 0.059 0.000 2.309 373 G HA2 -0.175 3.785 3.960 0.000 0.000 0.286 373 G HA3 -0.175 3.785 3.960 0.000 0.000 0.286 373 G C 0.701 175.631 174.900 0.051 0.000 1.002 373 G CA 0.490 45.619 45.100 0.049 0.000 0.786 373 G HN 1.458 nan 8.290 nan 0.000 0.511 374 G N -0.812 108.015 108.800 0.046 0.000 4.232 374 G HA2 0.544 4.504 3.960 0.000 0.000 0.304 374 G HA3 0.544 4.504 3.960 0.000 0.000 0.304 374 G C -0.544 174.385 174.900 0.048 0.000 1.295 374 G CA -0.133 45.006 45.100 0.066 0.000 1.398 374 G HN 0.739 nan 8.290 nan 0.000 0.571 375 V N 1.155 121.098 119.914 0.048 0.000 2.443 375 V HA 0.709 4.829 4.120 0.000 0.000 0.293 375 V C 0.189 176.257 176.094 -0.043 0.000 1.021 375 V CA -0.783 61.510 62.300 -0.012 0.000 0.848 375 V CB 1.299 33.092 31.823 -0.050 0.000 0.998 375 V HN 0.705 nan 8.190 nan 0.000 0.424 376 A N 4.869 127.606 122.820 -0.138 0.000 2.306 376 A HA 0.929 5.249 4.320 0.000 0.000 0.330 376 A C -0.863 176.543 177.584 -0.297 0.000 1.146 376 A CA -0.569 51.239 52.037 -0.381 0.000 0.827 376 A CB 1.709 20.410 19.000 -0.498 0.000 1.178 376 A HN 0.720 nan 8.150 nan 0.000 0.490 377 V N 3.132 122.837 119.914 -0.348 0.000 2.532 377 V HA 0.262 4.382 4.120 0.000 0.000 0.294 377 V C -0.765 175.161 176.094 -0.280 0.000 1.036 377 V CA -0.061 62.087 62.300 -0.254 0.000 0.876 377 V CB 1.421 33.135 31.823 -0.182 0.000 1.012 377 V HN 0.754 nan 8.190 nan 0.000 0.432 378 I N 5.182 125.570 120.570 -0.303 0.000 2.312 378 I HA 0.456 4.626 4.170 0.000 0.000 0.291 378 I C 0.473 176.380 176.117 -0.350 0.000 1.031 378 I CA -0.324 60.750 61.300 -0.376 0.000 1.293 378 I CB 0.803 38.456 38.000 -0.579 0.000 1.403 378 I HN 0.428 nan 8.210 nan 0.000 0.484 379 R N 5.883 126.225 120.500 -0.264 0.000 2.280 379 R HA 0.380 4.720 4.340 0.000 0.000 0.326 379 R C -0.766 175.422 176.300 -0.187 0.000 1.080 379 R CA -0.658 55.325 56.100 -0.195 0.000 1.002 379 R CB 1.038 31.263 30.300 -0.126 0.000 1.136 379 R HN 0.390 nan 8.270 nan 0.000 0.509 380 V N 2.503 122.288 119.914 -0.214 0.000 2.585 380 V HA 0.181 4.301 4.120 0.000 0.000 0.296 380 V C 1.088 177.170 176.094 -0.020 0.000 1.035 380 V CA -0.033 62.199 62.300 -0.113 0.000 1.084 380 V CB 1.056 32.851 31.823 -0.047 0.000 0.953 380 V HN 0.859 nan 8.190 nan 0.000 0.483 381 G N 2.700 111.513 108.800 0.021 0.000 2.454 381 G HA2 0.862 4.822 3.960 0.000 0.000 0.329 381 G HA3 0.862 4.822 3.960 0.000 0.000 0.329 381 G C -0.727 174.199 174.900 0.043 0.000 1.177 381 G CA -0.075 45.039 45.100 0.023 0.000 0.951 381 G HN 1.252 nan 8.290 nan 0.000 0.485 382 A N -0.685 122.153 122.820 0.030 0.000 2.566 382 A HA 0.776 5.096 4.320 0.000 0.000 0.290 382 A C 0.556 178.152 177.584 0.020 0.000 1.071 382 A CA 0.370 52.426 52.037 0.031 0.000 0.658 382 A CB 0.680 19.702 19.000 0.037 0.000 1.285 382 A HN 1.866 nan 8.150 nan 0.000 0.427 383 A N -0.315 122.515 122.820 0.017 0.000 2.021 383 A HA 0.466 4.786 4.320 0.000 0.000 0.216 383 A C 1.128 178.719 177.584 0.011 0.000 1.163 383 A CA 2.051 54.095 52.037 0.012 0.000 0.676 383 A CB -0.388 18.618 19.000 0.011 0.000 0.818 383 A HN 2.007 nan 8.150 nan 0.000 0.453 384 T N -4.176 110.386 114.554 0.013 0.000 2.906 384 T HA 0.504 4.854 4.350 0.000 0.000 0.295 384 T C 0.336 175.045 174.700 0.014 0.000 1.061 384 T CA -0.071 62.036 62.100 0.012 0.000 1.000 384 T CB 1.948 70.823 68.868 0.010 0.000 1.103 384 T HN 0.021 nan 8.240 nan 0.000 0.486 385 E N 1.557 121.764 120.200 0.012 0.000 2.070 385 E HA -0.130 4.220 4.350 0.000 0.000 0.197 385 E C 1.981 178.591 176.600 0.016 0.000 1.004 385 E CA 2.418 58.826 56.400 0.014 0.000 0.805 385 E CB -0.957 28.750 29.700 0.011 0.000 0.744 385 E HN 0.795 nan 8.360 nan 0.000 0.451 386 T N 0.328 114.890 114.554 0.014 0.000 2.684 386 T HA -0.205 4.145 4.350 0.000 0.000 0.267 386 T C 1.757 176.467 174.700 0.016 0.000 1.036 386 T CA 1.580 63.688 62.100 0.012 0.000 1.148 386 T CB -0.364 68.509 68.868 0.008 0.000 0.863 386 T HN 0.372 nan 8.240 nan 0.000 0.436 387 E N 0.434 120.645 120.200 0.017 0.000 2.031 387 E HA -0.146 4.204 4.350 0.000 0.000 0.193 387 E C 2.203 178.824 176.600 0.035 0.000 0.994 387 E CA 0.917 57.330 56.400 0.022 0.000 0.800 387 E CB -0.239 29.473 29.700 0.020 0.000 0.752 387 E HN 0.263 nan 8.360 nan 0.000 0.447 388 L N 1.979 123.225 121.223 0.037 0.000 1.978 388 L HA -0.260 4.080 4.340 0.000 0.000 0.218 388 L C 2.376 179.284 176.870 0.063 0.000 1.075 388 L CA 2.361 57.230 54.840 0.050 0.000 0.767 388 L CB -0.671 41.409 42.059 0.035 0.000 0.890 388 L HN 0.072 nan 8.230 nan 0.000 0.434 389 K N -1.102 119.327 120.400 0.049 0.000 2.160 389 K HA -0.282 4.038 4.320 0.000 0.000 0.206 389 K C 2.078 178.728 176.600 0.083 0.000 1.047 389 K CA 1.879 58.199 56.287 0.056 0.000 0.930 389 K CB -0.077 32.442 32.500 0.031 0.000 0.720 389 K HN 0.480 nan 8.250 nan 0.000 0.450 390 E N 0.824 121.065 120.200 0.068 0.000 2.086 390 E HA -0.103 4.247 4.350 0.000 0.000 0.190 390 E C 1.795 178.463 176.600 0.114 0.000 0.975 390 E CA 1.250 57.699 56.400 0.081 0.000 0.813 390 E CB 0.022 29.743 29.700 0.035 0.000 0.768 390 E HN 0.216 nan 8.360 nan 0.000 0.457 391 K N 0.634 121.089 120.400 0.093 0.000 2.032 391 K HA -0.217 4.103 4.320 0.000 0.000 0.209 391 K C 2.203 178.925 176.600 0.204 0.000 1.048 391 K CA 1.748 58.094 56.287 0.099 0.000 0.927 391 K CB -0.151 32.416 32.500 0.112 0.000 0.712 391 K HN 0.005 nan 8.250 nan 0.000 0.441 392 K N -0.368 120.161 120.400 0.215 0.000 2.063 392 K HA -0.271 4.049 4.320 0.000 0.000 0.208 392 K C 2.150 178.879 176.600 0.216 0.000 1.048 392 K CA 2.068 58.495 56.287 0.234 0.000 0.928 392 K CB -0.253 32.322 32.500 0.126 0.000 0.713 392 K HN 0.290 nan 8.250 nan 0.000 0.442 393 H N 0.366 119.491 119.070 0.092 0.000 2.353 393 H HA -0.010 4.546 4.556 0.000 0.000 0.300 393 H C 1.965 177.323 175.328 0.050 0.000 1.090 393 H CA 1.913 57.996 56.048 0.059 0.000 1.327 393 H CB 0.180 29.959 29.762 0.028 0.000 1.383 393 H HN 0.147 nan 8.280 nan 0.000 0.508 394 R N -0.898 119.625 120.500 0.038 0.000 2.091 394 R HA -0.156 4.184 4.340 0.000 0.000 0.238 394 R C 2.208 178.423 176.300 -0.141 0.000 1.136 394 R CA 1.636 57.686 56.100 -0.084 0.000 0.959 394 R CB -0.457 29.769 30.300 -0.123 0.000 0.856 394 R HN 0.332 nan 8.270 nan 0.000 0.437 395 F N 1.297 121.201 119.950 -0.077 0.000 2.069 395 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 395 F C 2.431 178.163 175.800 -0.114 0.000 1.113 395 F CA 1.589 59.542 58.000 -0.079 0.000 1.214 395 F CB -0.179 38.784 39.000 -0.062 0.000 0.978 395 F HN 0.077 nan 8.300 nan 0.000 0.474 396 E N -0.090 120.139 120.200 0.048 0.000 2.097 396 E HA -0.252 4.098 4.350 0.000 0.000 0.196 396 E C 1.737 178.258 176.600 -0.133 0.000 1.000 396 E CA 1.554 57.910 56.400 -0.074 0.000 0.804 396 E CB -0.339 29.269 29.700 -0.154 0.000 0.740 396 E HN 0.416 nan 8.360 nan 0.000 0.454 397 D N 0.532 120.795 120.400 -0.227 0.000 2.097 397 D HA -0.111 4.529 4.640 0.000 0.000 0.195 397 D C 1.988 178.239 176.300 -0.081 0.000 0.989 397 D CA 1.355 55.257 54.000 -0.164 0.000 0.827 397 D CB -0.387 40.318 40.800 -0.158 0.000 0.966 397 D HN 0.168 nan 8.370 nan 0.000 0.456 398 A N 0.887 123.664 122.820 -0.071 0.000 1.892 398 A HA -0.203 4.117 4.320 0.000 0.000 0.218 398 A C 2.431 180.006 177.584 -0.016 0.000 1.188 398 A CA 1.294 53.304 52.037 -0.045 0.000 0.631 398 A CB -0.938 18.032 19.000 -0.050 0.000 0.822 398 A HN 0.233 nan 8.150 nan 0.000 0.447 399 L N -0.404 120.820 121.223 0.001 0.000 1.976 399 L HA -0.243 4.097 4.340 0.000 0.000 0.209 399 L C 2.437 179.301 176.870 -0.010 0.000 1.071 399 L CA 1.557 56.399 54.840 0.003 0.000 0.746 399 L CB -0.827 41.235 42.059 0.006 0.000 0.890 399 L HN 0.424 nan 8.230 nan 0.000 0.432 400 N N 0.233 118.921 118.700 -0.021 0.000 2.132 400 N HA -0.228 4.512 4.740 0.000 0.000 0.191 400 N C 1.764 177.265 175.510 -0.014 0.000 1.015 400 N CA 1.702 54.742 53.050 -0.018 0.000 0.864 400 N CB -0.269 38.203 38.487 -0.025 0.000 1.006 400 N HN 0.404 nan 8.380 nan 0.000 0.430 401 A N 0.949 123.758 122.820 -0.018 0.000 1.841 401 A HA -0.111 4.209 4.320 0.000 0.000 0.214 401 A C 2.440 180.018 177.584 -0.010 0.000 1.195 401 A CA 2.063 54.091 52.037 -0.016 0.000 0.611 401 A CB -1.208 17.779 19.000 -0.022 0.000 0.835 401 A HN 0.298 nan 8.150 nan 0.000 0.443 402 T N 0.330 114.879 114.554 -0.008 0.000 2.597 402 T HA -0.236 4.114 4.350 0.000 0.000 0.267 402 T C 2.087 176.786 174.700 -0.001 0.000 1.053 402 T CA 1.694 63.792 62.100 -0.003 0.000 1.165 402 T CB -0.369 68.501 68.868 0.002 0.000 0.863 402 T HN 0.364 nan 8.240 nan 0.000 0.427 403 R N 1.425 121.924 120.500 -0.001 0.000 2.112 403 R HA -0.044 4.296 4.340 0.000 0.000 0.242 403 R C 2.785 179.086 176.300 0.000 0.000 1.137 403 R CA 1.791 57.891 56.100 0.000 0.000 0.944 403 R CB -1.430 28.869 30.300 -0.001 0.000 0.857 403 R HN 0.519 nan 8.270 nan 0.000 0.435 404 A N 0.998 123.817 122.820 -0.001 0.000 1.972 404 A HA -0.029 4.291 4.320 0.000 0.000 0.219 404 A C 2.410 179.993 177.584 -0.000 0.000 1.169 404 A CA 1.765 53.802 52.037 -0.000 0.000 0.635 404 A CB -0.521 18.478 19.000 -0.002 0.000 0.810 404 A HN 0.385 nan 8.150 nan 0.000 0.446 405 A N -0.363 122.456 122.820 -0.002 0.000 1.858 405 A HA -0.042 4.278 4.320 0.000 0.000 0.216 405 A C 2.212 179.796 177.584 0.001 0.000 1.190 405 A CA 1.888 53.924 52.037 -0.002 0.000 0.617 405 A CB -1.045 17.953 19.000 -0.003 0.000 0.827 405 A HN 0.436 nan 8.150 nan 0.000 0.443 406 V N 0.209 120.124 119.914 0.002 0.000 2.332 406 V HA -0.287 3.833 4.120 0.000 0.000 0.248 406 V C 2.372 178.468 176.094 0.004 0.000 1.055 406 V CA 2.297 64.600 62.300 0.004 0.000 1.038 406 V CB -0.970 30.855 31.823 0.005 0.000 0.651 406 V HN 0.620 nan 8.190 nan 0.000 0.450 407 E N 0.235 120.437 120.200 0.003 0.000 1.998 407 E HA -0.211 4.139 4.350 0.000 0.000 0.196 407 E C 2.016 178.618 176.600 0.004 0.000 1.003 407 E CA 1.615 58.017 56.400 0.004 0.000 0.829 407 E CB -0.154 29.548 29.700 0.004 0.000 0.777 407 E HN 0.653 nan 8.360 nan 0.000 0.460 408 E N -0.203 119.998 120.200 0.003 0.000 2.474 408 E HA 0.194 4.544 4.350 0.000 0.000 0.195 408 E C 0.476 177.077 176.600 0.003 0.000 1.039 408 E CA 0.177 56.578 56.400 0.003 0.000 0.881 408 E CB 1.201 30.902 29.700 0.003 0.000 0.970 408 E HN 0.307 nan 8.360 nan 0.000 0.486 409 G N 1.484 110.285 108.800 0.002 0.000 2.396 409 G HA2 -0.138 3.822 3.960 0.000 0.000 0.254 409 G HA3 -0.138 3.822 3.960 0.000 0.000 0.254 409 G C -1.224 173.677 174.900 0.000 0.000 1.248 409 G CA -0.589 44.512 45.100 0.002 0.000 1.033 409 G HN 0.124 nan 8.290 nan 0.000 0.502 410 I N 0.113 120.683 120.570 0.000 0.000 2.722 410 I HA 0.669 4.839 4.170 0.000 0.000 0.295 410 I C 0.009 176.125 176.117 -0.001 0.000 1.161 410 I CA -1.061 60.237 61.300 -0.002 0.000 1.032 410 I CB 2.061 40.059 38.000 -0.003 0.000 1.244 410 I HN 1.206 nan 8.210 nan 0.000 0.421 411 V N 3.612 123.524 119.914 -0.003 0.000 3.141 411 V HA 0.744 4.864 4.120 0.000 0.000 0.312 411 V C -2.771 173.319 176.094 -0.006 0.000 1.157 411 V CA -2.127 60.172 62.300 -0.002 0.000 1.041 411 V CB 1.493 33.316 31.823 -0.000 0.000 1.071 411 V HN 0.565 nan 8.190 nan 0.000 0.441 412 P HA 0.253 nan 4.420 nan 0.000 0.271 412 P C 0.249 177.536 177.300 -0.022 0.000 1.216 412 P CA 0.650 63.743 63.100 -0.012 0.000 0.771 412 P CB 1.068 32.767 31.700 -0.001 0.000 0.864 413 G N 1.583 110.361 108.800 -0.037 0.000 2.546 413 G HA2 0.381 4.341 3.960 0.000 0.000 0.239 413 G HA3 0.381 4.341 3.960 0.000 0.000 0.239 413 G C 0.827 175.693 174.900 -0.057 0.000 1.476 413 G CA -0.199 44.874 45.100 -0.046 0.000 1.064 413 G HN 0.724 nan 8.290 nan 0.000 0.561 414 G N -1.673 107.087 108.800 -0.067 0.000 2.296 414 G HA2 0.180 4.140 3.960 0.000 0.000 0.282 414 G HA3 0.180 4.140 3.960 0.000 0.000 0.282 414 G C 1.575 176.447 174.900 -0.046 0.000 1.014 414 G CA 1.386 46.442 45.100 -0.073 0.000 0.812 414 G HN 2.417 nan 8.290 nan 0.000 0.508 415 G N -2.727 106.053 108.800 -0.032 0.000 2.189 415 G HA2 -0.283 3.677 3.960 0.000 0.000 0.267 415 G HA3 -0.283 3.677 3.960 0.000 0.000 0.267 415 G C 1.508 176.399 174.900 -0.013 0.000 0.975 415 G CA 1.283 46.372 45.100 -0.018 0.000 0.644 415 G HN 1.457 nan 8.290 nan 0.000 0.537 416 V N 0.511 120.411 119.914 -0.023 0.000 2.282 416 V HA -0.246 3.874 4.120 0.000 0.000 0.249 416 V C 2.924 179.021 176.094 0.004 0.000 1.057 416 V CA 3.322 65.615 62.300 -0.012 0.000 1.032 416 V CB -1.038 30.769 31.823 -0.026 0.000 0.645 416 V HN 0.679 nan 8.190 nan 0.000 0.447 417 T N -0.374 114.180 114.554 0.000 0.000 2.699 417 T HA -0.203 4.147 4.350 0.000 0.000 0.268 417 T C 1.714 176.420 174.700 0.010 0.000 1.036 417 T CA 1.994 64.099 62.100 0.007 0.000 1.147 417 T CB -0.264 68.605 68.868 0.002 0.000 0.862 417 T HN 0.326 nan 8.240 nan 0.000 0.446 418 L N 0.450 121.677 121.223 0.006 0.000 2.141 418 L HA 0.142 4.482 4.340 0.000 0.000 0.209 418 L C 2.515 179.392 176.870 0.012 0.000 1.094 418 L CA 0.998 55.843 54.840 0.008 0.000 0.763 418 L CB -0.569 41.493 42.059 0.005 0.000 0.908 418 L HN 0.280 nan 8.230 nan 0.000 0.437 419 L N -0.911 120.321 121.223 0.015 0.000 2.046 419 L HA -0.161 4.179 4.340 0.000 0.000 0.208 419 L C 2.671 179.558 176.870 0.028 0.000 1.077 419 L CA 0.822 55.675 54.840 0.022 0.000 0.747 419 L CB -0.455 41.619 42.059 0.026 0.000 0.896 419 L HN 0.232 nan 8.230 nan 0.000 0.432 420 R N 0.181 120.698 120.500 0.029 0.000 2.193 420 R HA -0.057 4.283 4.340 0.000 0.000 0.229 420 R C 2.120 178.435 176.300 0.025 0.000 1.110 420 R CA 1.144 57.264 56.100 0.032 0.000 0.988 420 R CB -0.852 29.469 30.300 0.034 0.000 0.871 420 R HN 0.333 nan 8.270 nan 0.000 0.458 421 A N 0.896 123.728 122.820 0.020 0.000 2.066 421 A HA -0.029 4.291 4.320 0.000 0.000 0.218 421 A C 2.185 179.778 177.584 0.016 0.000 1.157 421 A CA 0.564 52.611 52.037 0.016 0.000 0.670 421 A CB -0.368 18.639 19.000 0.013 0.000 0.804 421 A HN 0.167 nan 8.150 nan 0.000 0.453 422 I N 0.835 121.416 120.570 0.018 0.000 2.127 422 I HA -0.320 3.850 4.170 0.000 0.000 0.241 422 I C 2.908 179.036 176.117 0.017 0.000 1.075 422 I CA 1.764 63.074 61.300 0.017 0.000 1.334 422 I CB -0.505 37.507 38.000 0.020 0.000 1.040 422 I HN 0.499 nan 8.210 nan 0.000 0.405 423 S N 1.422 117.134 115.700 0.019 0.000 2.402 423 S HA -0.247 4.223 4.470 0.000 0.000 0.233 423 S C 2.159 176.768 174.600 0.015 0.000 1.030 423 S CA 1.146 59.356 58.200 0.018 0.000 1.003 423 S CB -0.751 62.461 63.200 0.020 0.000 0.813 423 S HN 0.474 nan 8.310 nan 0.000 0.477 424 A N 1.613 124.441 122.820 0.014 0.000 1.873 424 A HA 0.110 4.430 4.320 0.000 0.000 0.215 424 A C 2.446 180.037 177.584 0.011 0.000 1.186 424 A CA 1.529 53.573 52.037 0.012 0.000 0.616 424 A CB -1.052 17.955 19.000 0.012 0.000 0.823 424 A HN 0.483 nan 8.150 nan 0.000 0.442 425 V N 0.053 119.974 119.914 0.011 0.000 2.407 425 V HA -0.238 3.882 4.120 0.000 0.000 0.248 425 V C 2.490 178.590 176.094 0.009 0.000 1.055 425 V CA 2.318 64.624 62.300 0.010 0.000 1.049 425 V CB -0.893 30.936 31.823 0.010 0.000 0.662 425 V HN 0.654 nan 8.190 nan 0.000 0.455 426 E N 0.842 121.048 120.200 0.010 0.000 2.033 426 E HA -0.275 4.075 4.350 0.000 0.000 0.199 426 E C 2.151 178.757 176.600 0.009 0.000 1.011 426 E CA 1.870 58.276 56.400 0.010 0.000 0.815 426 E CB -0.332 29.375 29.700 0.011 0.000 0.755 426 E HN 0.557 nan 8.360 nan 0.000 0.451 427 E N -0.319 119.886 120.200 0.009 0.000 2.085 427 E HA -0.176 4.174 4.350 0.000 0.000 0.194 427 E C 1.934 178.538 176.600 0.007 0.000 0.994 427 E CA 1.081 57.486 56.400 0.008 0.000 0.801 427 E CB -0.478 29.227 29.700 0.008 0.000 0.743 427 E HN 0.319 nan 8.360 nan 0.000 0.453 428 L N 0.361 121.588 121.223 0.007 0.000 2.017 428 L HA -0.104 4.236 4.340 0.000 0.000 0.208 428 L C 2.085 178.959 176.870 0.006 0.000 1.073 428 L CA 1.691 56.535 54.840 0.007 0.000 0.745 428 L CB -0.639 41.424 42.059 0.007 0.000 0.894 428 L HN 0.242 nan 8.230 nan 0.000 0.432 429 I N -0.192 120.382 120.570 0.007 0.000 2.194 429 I HA -0.370 3.800 4.170 0.000 0.000 0.246 429 I C 2.380 178.501 176.117 0.006 0.000 1.093 429 I CA 1.694 62.998 61.300 0.006 0.000 1.355 429 I CB -0.533 37.471 38.000 0.007 0.000 1.046 429 I HN 0.307 nan 8.210 nan 0.000 0.413 430 K N 0.532 120.935 120.400 0.006 0.000 2.281 430 K HA -0.226 4.094 4.320 0.000 0.000 0.203 430 K C 1.888 178.491 176.600 0.005 0.000 1.046 430 K CA 1.103 57.393 56.287 0.005 0.000 0.938 430 K CB -0.131 32.372 32.500 0.005 0.000 0.737 430 K HN 0.047 nan 8.250 nan 0.000 0.458 431 K N 0.650 121.053 120.400 0.005 0.000 2.374 431 K HA 0.182 4.502 4.320 0.000 0.000 0.196 431 K C -0.089 176.514 176.600 0.005 0.000 1.023 431 K CA 0.119 56.408 56.287 0.005 0.000 1.103 431 K CB 0.383 32.886 32.500 0.005 0.000 0.848 431 K HN -0.046 nan 8.250 nan 0.000 0.528 432 L N 0.292 121.517 121.223 0.005 0.000 2.332 432 L HA 0.464 4.804 4.340 0.000 0.000 0.269 432 L C 0.110 176.982 176.870 0.005 0.000 1.016 432 L CA -0.766 54.077 54.840 0.005 0.000 0.809 432 L CB 1.836 43.898 42.059 0.005 0.000 1.280 432 L HN 0.046 nan 8.230 nan 0.000 0.447 433 E N -0.656 119.547 120.200 0.005 0.000 2.447 433 E HA 0.516 4.866 4.350 0.000 0.000 0.258 433 E C -0.072 176.530 176.600 0.005 0.000 0.916 433 E CA -0.390 56.013 56.400 0.005 0.000 0.846 433 E CB 1.481 31.184 29.700 0.004 0.000 1.517 433 E HN 0.718 nan 8.360 nan 0.000 0.418 434 G N 1.129 109.932 108.800 0.005 0.000 2.551 434 G HA2 -0.367 3.593 3.960 0.000 0.000 0.383 434 G HA3 -0.367 3.593 3.960 0.000 0.000 0.383 434 G C 0.413 175.316 174.900 0.005 0.000 1.370 434 G CA 0.764 45.867 45.100 0.005 0.000 0.940 434 G HN 0.697 nan 8.290 nan 0.000 0.524 435 D N 0.081 120.484 120.400 0.006 0.000 2.218 435 D HA -0.060 4.580 4.640 0.000 0.000 0.204 435 D C 2.125 178.428 176.300 0.006 0.000 0.976 435 D CA 1.325 55.329 54.000 0.006 0.000 0.853 435 D CB -0.168 40.636 40.800 0.006 0.000 0.939 435 D HN 0.669 nan 8.370 nan 0.000 0.481 436 E N 0.537 120.740 120.200 0.006 0.000 2.118 436 E HA -0.164 4.186 4.350 0.000 0.000 0.195 436 E C 2.009 178.612 176.600 0.006 0.000 0.992 436 E CA 0.966 57.369 56.400 0.006 0.000 0.804 436 E CB 0.091 29.794 29.700 0.005 0.000 0.741 436 E HN 0.181 nan 8.360 nan 0.000 0.458 437 A N 0.009 122.832 122.820 0.006 0.000 1.930 437 A HA -0.136 4.184 4.320 0.000 0.000 0.217 437 A C 2.318 179.905 177.584 0.006 0.000 1.175 437 A CA 1.753 53.793 52.037 0.006 0.000 0.627 437 A CB -0.713 18.290 19.000 0.005 0.000 0.815 437 A HN 0.261 nan 8.150 nan 0.000 0.443 438 T N -0.043 114.515 114.554 0.006 0.000 2.708 438 T HA -0.071 4.279 4.350 0.000 0.000 0.266 438 T C 2.014 176.718 174.700 0.006 0.000 1.037 438 T CA 1.534 63.638 62.100 0.006 0.000 1.146 438 T CB -0.757 68.115 68.868 0.006 0.000 0.865 438 T HN 0.584 nan 8.240 nan 0.000 0.435 439 G N 1.392 110.196 108.800 0.006 0.000 2.491 439 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 439 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 439 G C 1.860 176.764 174.900 0.006 0.000 1.180 439 G CA 1.167 46.271 45.100 0.006 0.000 0.774 439 G HN 0.598 nan 8.290 nan 0.000 0.562 440 A N 0.911 123.735 122.820 0.006 0.000 1.892 440 A HA -0.108 4.212 4.320 0.000 0.000 0.218 440 A C 2.314 179.903 177.584 0.007 0.000 1.188 440 A CA 2.212 54.253 52.037 0.007 0.000 0.631 440 A CB -0.484 18.520 19.000 0.007 0.000 0.822 440 A HN 0.417 nan 8.150 nan 0.000 0.447 441 K N -0.469 119.935 120.400 0.007 0.000 2.113 441 K HA -0.130 4.190 4.320 0.000 0.000 0.208 441 K C 1.804 178.408 176.600 0.007 0.000 1.047 441 K CA 1.572 57.864 56.287 0.007 0.000 0.928 441 K CB -0.469 32.035 32.500 0.007 0.000 0.716 441 K HN 0.586 nan 8.250 nan 0.000 0.446 442 I N 0.684 121.258 120.570 0.007 0.000 2.163 442 I HA -0.310 3.860 4.170 0.000 0.000 0.243 442 I C 2.254 178.375 176.117 0.007 0.000 1.085 442 I CA 1.269 62.573 61.300 0.007 0.000 1.347 442 I CB -0.451 37.553 38.000 0.006 0.000 1.044 442 I HN -0.048 nan 8.210 nan 0.000 0.408 443 V N 0.779 120.697 119.914 0.007 0.000 2.343 443 V HA -0.297 3.823 4.120 0.000 0.000 0.247 443 V C 2.634 178.733 176.094 0.008 0.000 1.051 443 V CA 2.013 64.318 62.300 0.007 0.000 1.036 443 V CB -0.861 30.966 31.823 0.007 0.000 0.654 443 V HN 0.427 nan 8.190 nan 0.000 0.451 444 R N 0.195 120.700 120.500 0.008 0.000 2.113 444 R HA -0.286 4.054 4.340 0.000 0.000 0.244 444 R C 2.452 178.758 176.300 0.010 0.000 1.142 444 R CA 2.378 58.484 56.100 0.010 0.000 0.953 444 R CB -0.243 30.063 30.300 0.010 0.000 0.860 444 R HN 0.399 nan 8.270 nan 0.000 0.438 445 R N 0.441 120.947 120.500 0.009 0.000 2.057 445 R HA 0.036 4.376 4.340 0.000 0.000 0.229 445 R C 2.057 178.362 176.300 0.008 0.000 1.136 445 R CA 1.944 58.049 56.100 0.009 0.000 0.952 445 R CB -0.956 29.349 30.300 0.008 0.000 0.848 445 R HN 0.302 nan 8.270 nan 0.000 0.430 446 A N 1.143 123.967 122.820 0.008 0.000 1.903 446 A HA -0.192 4.128 4.320 0.000 0.000 0.219 446 A C 2.290 179.878 177.584 0.007 0.000 1.191 446 A CA 1.952 53.993 52.037 0.007 0.000 0.638 446 A CB -0.994 18.010 19.000 0.006 0.000 0.823 446 A HN 0.412 nan 8.150 nan 0.000 0.451 447 L N -0.775 120.453 121.223 0.008 0.000 2.270 447 L HA -0.264 4.076 4.340 0.000 0.000 0.217 447 L C 2.396 179.271 176.870 0.008 0.000 1.107 447 L CA 1.689 56.534 54.840 0.008 0.000 0.772 447 L CB -0.545 41.520 42.059 0.010 0.000 0.902 447 L HN 0.545 nan 8.230 nan 0.000 0.439 448 E N -0.982 119.224 120.200 0.009 0.000 2.230 448 E HA -0.136 4.214 4.350 0.000 0.000 0.192 448 E C 1.937 178.541 176.600 0.007 0.000 0.987 448 E CA 0.050 56.455 56.400 0.009 0.000 0.841 448 E CB 0.095 29.801 29.700 0.011 0.000 0.783 448 E HN 0.321 nan 8.360 nan 0.000 0.481 449 E N 0.701 120.905 120.200 0.007 0.000 2.086 449 E HA -0.182 4.168 4.350 0.000 0.000 0.205 449 E C -0.673 175.931 176.600 0.006 0.000 1.027 449 E CA 1.540 57.943 56.400 0.006 0.000 0.830 449 E CB -1.524 28.179 29.700 0.006 0.000 0.751 449 E HN 0.237 nan 8.360 nan 0.000 0.456 450 P HA -0.162 nan 4.420 nan 0.000 0.214 450 P C 1.302 178.602 177.300 0.001 0.000 1.163 450 P CA 2.407 65.508 63.100 0.001 0.000 0.889 450 P CB -0.215 31.484 31.700 -0.001 0.000 0.790 451 A N -0.206 122.613 122.820 -0.001 0.000 1.865 451 A HA -0.269 4.051 4.320 0.000 0.000 0.217 451 A C 2.300 179.887 177.584 0.004 0.000 1.191 451 A CA 1.827 53.862 52.037 -0.002 0.000 0.623 451 A CB -1.268 17.729 19.000 -0.004 0.000 0.826 451 A HN 0.013 nan 8.150 nan 0.000 0.444 452 R N -1.189 119.314 120.500 0.005 0.000 2.103 452 R HA -0.182 4.158 4.340 0.000 0.000 0.234 452 R C 2.495 178.807 176.300 0.021 0.000 1.132 452 R CA 1.734 57.839 56.100 0.009 0.000 0.925 452 R CB -0.483 29.823 30.300 0.009 0.000 0.842 452 R HN 0.537 nan 8.270 nan 0.000 0.430 453 Q N 0.475 120.286 119.800 0.019 0.000 2.152 453 Q HA -0.167 4.173 4.340 0.000 0.000 0.206 453 Q C 2.172 178.191 176.000 0.031 0.000 0.985 453 Q CA 1.459 57.276 55.803 0.023 0.000 0.863 453 Q CB -0.297 28.450 28.738 0.014 0.000 0.904 453 Q HN 0.462 nan 8.270 nan 0.000 0.422 454 I N 0.124 120.709 120.570 0.025 0.000 2.113 454 I HA -0.305 3.865 4.170 0.000 0.000 0.238 454 I C 2.363 178.518 176.117 0.063 0.000 1.070 454 I CA 1.197 62.513 61.300 0.025 0.000 1.332 454 I CB -0.567 37.435 38.000 0.004 0.000 1.044 454 I HN 0.091 nan 8.210 nan 0.000 0.402 455 A N 0.325 123.194 122.820 0.082 0.000 1.883 455 A HA -0.293 4.027 4.320 0.000 0.000 0.217 455 A C 2.181 179.883 177.584 0.197 0.000 1.186 455 A CA 2.199 54.322 52.037 0.143 0.000 0.624 455 A CB -0.691 18.328 19.000 0.032 0.000 0.822 455 A HN 0.418 nan 8.150 nan 0.000 0.444 456 E N 0.618 120.888 120.200 0.116 0.000 2.033 456 E HA -0.207 4.143 4.350 0.000 0.000 0.199 456 E C 1.739 178.402 176.600 0.104 0.000 1.011 456 E CA 2.045 58.505 56.400 0.100 0.000 0.815 456 E CB -0.554 29.178 29.700 0.054 0.000 0.755 456 E HN 0.757 nan 8.360 nan 0.000 0.451 457 N N -0.641 118.107 118.700 0.081 0.000 2.430 457 N HA -0.168 4.572 4.740 0.000 0.000 0.186 457 N C 1.296 176.864 175.510 0.096 0.000 1.032 457 N CA 0.522 53.612 53.050 0.066 0.000 0.893 457 N CB -0.085 38.427 38.487 0.043 0.000 0.957 457 N HN 0.202 nan 8.380 nan 0.000 0.442 458 A N 0.396 123.318 122.820 0.171 0.000 2.132 458 A HA 0.318 4.638 4.320 0.000 0.000 0.213 458 A C 1.487 179.256 177.584 0.308 0.000 1.154 458 A CA 0.850 53.045 52.037 0.263 0.000 0.753 458 A CB 0.118 19.315 19.000 0.328 0.000 0.826 458 A HN 0.294 nan 8.150 nan 0.000 0.469 459 G N -2.283 106.647 108.800 0.216 0.000 2.173 459 G HA2 -0.145 3.815 3.960 0.000 0.000 0.174 459 G HA3 -0.145 3.815 3.960 0.000 0.000 0.174 459 G C -0.337 174.422 174.900 -0.234 0.000 1.025 459 G CA 0.021 45.105 45.100 -0.026 0.000 0.706 459 G HN 0.384 nan 8.290 nan 0.000 0.499 460 Y N -0.692 119.626 120.300 0.031 0.000 2.662 460 Y HA 0.706 5.256 4.550 0.000 0.000 0.335 460 Y C 0.206 176.086 175.900 -0.034 0.000 1.066 460 Y CA -1.423 56.672 58.100 -0.007 0.000 1.116 460 Y CB 0.939 39.373 38.460 -0.044 0.000 1.308 460 Y HN -0.042 nan 8.280 nan 0.000 0.502 461 E N 0.829 121.096 120.200 0.113 0.000 2.052 461 E HA 0.185 4.535 4.350 0.000 0.000 0.283 461 E C 0.881 177.491 176.600 0.017 0.000 1.071 461 E CA 0.008 56.434 56.400 0.043 0.000 0.851 461 E CB 1.047 30.759 29.700 0.021 0.000 1.066 461 E HN 0.925 nan 8.360 nan 0.000 0.396 462 G N 3.062 111.875 108.800 0.021 0.000 2.672 462 G HA2 -0.377 3.583 3.960 0.000 0.000 0.218 462 G HA3 -0.377 3.583 3.960 0.000 0.000 0.218 462 G C 1.550 176.447 174.900 -0.004 0.000 1.238 462 G CA 1.226 46.329 45.100 0.006 0.000 0.791 462 G HN 0.502 nan 8.290 nan 0.000 0.606 463 S N -0.062 115.640 115.700 0.003 0.000 2.374 463 S HA -0.164 4.306 4.470 0.000 0.000 0.227 463 S C 2.458 177.059 174.600 0.003 0.000 1.037 463 S CA 1.322 59.525 58.200 0.004 0.000 1.024 463 S CB -0.502 62.701 63.200 0.005 0.000 0.861 463 S HN 0.214 nan 8.310 nan 0.000 0.456 464 V N 2.272 122.186 119.914 0.000 0.000 2.220 464 V HA -0.226 3.894 4.120 0.000 0.000 0.246 464 V C 2.142 178.241 176.094 0.009 0.000 1.049 464 V CA 1.974 64.275 62.300 0.001 0.000 1.003 464 V CB -0.700 31.125 31.823 0.003 0.000 0.634 464 V HN 0.447 nan 8.190 nan 0.000 0.444 465 I N -0.309 120.246 120.570 -0.025 0.000 2.151 465 I HA -0.260 3.910 4.170 0.000 0.000 0.243 465 I C 2.382 178.536 176.117 0.063 0.000 1.080 465 I CA 1.498 62.788 61.300 -0.016 0.000 1.339 465 I CB -0.544 37.224 38.000 -0.387 0.000 1.039 465 I HN 0.163 nan 8.210 nan 0.000 0.409 466 V N 0.361 120.282 119.914 0.012 0.000 2.469 466 V HA -0.292 3.828 4.120 0.000 0.000 0.251 466 V C 2.525 178.655 176.094 0.060 0.000 1.064 466 V CA 1.639 63.959 62.300 0.033 0.000 1.066 466 V CB -0.666 31.167 31.823 0.016 0.000 0.667 466 V HN 0.464 nan 8.190 nan 0.000 0.461 467 Q N -0.395 119.434 119.800 0.049 0.000 2.016 467 Q HA -0.223 4.117 4.340 0.000 0.000 0.200 467 Q C 2.266 178.302 176.000 0.060 0.000 0.978 467 Q CA 1.796 57.624 55.803 0.043 0.000 0.833 467 Q CB -0.460 28.289 28.738 0.019 0.000 0.895 467 Q HN 0.735 nan 8.270 nan 0.000 0.427 468 Q N 0.072 119.906 119.800 0.057 0.000 2.170 468 Q HA -0.114 4.226 4.340 0.000 0.000 0.203 468 Q C 2.066 178.187 176.000 0.203 0.000 0.976 468 Q CA 0.850 56.660 55.803 0.013 0.000 0.858 468 Q CB 0.001 28.552 28.738 -0.311 0.000 0.907 468 Q HN 0.354 nan 8.270 nan 0.000 0.433 469 I N 0.115 120.858 120.570 0.288 0.000 2.133 469 I HA -0.298 3.872 4.170 0.000 0.000 0.238 469 I C 2.023 178.281 176.117 0.235 0.000 1.074 469 I CA 0.975 62.441 61.300 0.278 0.000 1.342 469 I CB -0.209 37.879 38.000 0.147 0.000 1.053 469 I HN 0.249 nan 8.210 nan 0.000 0.404 470 L N 0.547 121.856 121.223 0.143 0.000 2.353 470 L HA -0.172 4.168 4.340 0.000 0.000 0.220 470 L C 2.612 179.539 176.870 0.096 0.000 1.133 470 L CA 0.727 55.629 54.840 0.103 0.000 0.798 470 L CB -0.605 41.493 42.059 0.066 0.000 0.922 470 L HN 0.255 nan 8.230 nan 0.000 0.445 471 A N -0.119 122.766 122.820 0.107 0.000 1.825 471 A HA -0.184 4.136 4.320 0.000 0.000 0.214 471 A C 1.349 178.967 177.584 0.056 0.000 1.206 471 A CA 0.594 52.670 52.037 0.065 0.000 0.609 471 A CB -0.407 18.617 19.000 0.041 0.000 0.851 471 A HN 0.333 nan 8.150 nan 0.000 0.445 472 E N 1.184 121.434 120.200 0.083 0.000 1.985 472 E HA 0.157 4.508 4.350 0.000 0.000 0.268 472 E C 0.117 176.742 176.600 0.043 0.000 1.219 472 E CA 0.451 56.833 56.400 -0.030 0.000 0.942 472 E CB 0.073 29.570 29.700 -0.338 0.000 1.045 472 E HN 0.477 nan 8.360 nan 0.000 0.413 473 T N 1.018 115.582 114.554 0.017 0.000 3.243 473 T HA 0.207 4.557 4.350 0.000 0.000 0.264 473 T C 0.781 175.488 174.700 0.012 0.000 1.000 473 T CA -0.437 61.683 62.100 0.033 0.000 0.901 473 T CB 0.232 69.117 68.868 0.029 0.000 1.083 473 T HN 0.277 nan 8.240 nan 0.000 0.559 474 K N 1.533 121.925 120.400 -0.013 0.000 2.029 474 K HA 0.097 4.417 4.320 0.000 0.000 0.205 474 K C 0.730 177.332 176.600 0.003 0.000 1.042 474 K CA 0.553 56.829 56.287 -0.018 0.000 0.949 474 K CB -0.047 32.425 32.500 -0.048 0.000 0.740 474 K HN 0.307 nan 8.250 nan 0.000 0.442 475 N N 1.494 120.201 118.700 0.012 0.000 2.511 475 N HA 0.108 4.848 4.740 0.000 0.000 0.249 475 N C -2.100 173.470 175.510 0.101 0.000 0.971 475 N CA -2.271 50.807 53.050 0.047 0.000 0.938 475 N CB 1.413 39.925 38.487 0.042 0.000 1.131 475 N HN -0.182 nan 8.380 nan 0.000 0.505 476 P HA -0.176 nan 4.420 nan 0.000 0.220 476 P C 0.469 177.832 177.300 0.105 0.000 1.144 476 P CA 1.022 64.177 63.100 0.092 0.000 0.800 476 P CB 0.333 32.068 31.700 0.057 0.000 0.772 477 R N -1.848 118.714 120.500 0.103 0.000 2.339 477 R HA -0.039 4.301 4.340 0.000 0.000 0.199 477 R C 0.649 177.036 176.300 0.145 0.000 1.018 477 R CA -0.084 56.071 56.100 0.093 0.000 1.036 477 R CB -0.659 29.685 30.300 0.073 0.000 0.899 477 R HN 0.230 nan 8.270 nan 0.000 0.473 478 Y N 0.894 121.224 120.300 0.050 0.000 2.436 478 Y HA 0.322 4.872 4.550 0.000 0.000 0.336 478 Y C 0.454 176.416 175.900 0.102 0.000 1.049 478 Y CA -0.116 58.035 58.100 0.086 0.000 1.294 478 Y CB 0.549 39.070 38.460 0.101 0.000 1.179 478 Y HN 0.031 nan 8.280 nan 0.000 0.520 479 G N 4.649 113.237 108.800 -0.353 0.000 2.687 479 G HA2 0.372 4.332 3.960 0.000 0.000 0.291 479 G HA3 0.372 4.332 3.960 0.000 0.000 0.291 479 G C -2.253 172.356 174.900 -0.484 0.000 1.420 479 G CA -0.923 43.970 45.100 -0.345 0.000 0.796 479 G HN 0.466 nan 8.290 nan 0.000 0.485 480 F N 1.507 121.048 119.950 -0.682 0.000 2.420 480 F HA 0.538 5.065 4.527 -0.000 0.000 0.342 480 F C 0.146 175.616 175.800 -0.549 0.000 1.113 480 F CA -1.663 55.772 58.000 -0.942 0.000 1.059 480 F CB 1.730 40.063 39.000 -1.111 0.000 1.128 480 F HN 0.306 nan 8.300 nan 0.000 0.475 481 N N 5.127 123.134 118.700 -1.154 0.000 2.719 481 N HA 0.164 4.904 4.740 0.000 0.000 0.243 481 N C 0.670 175.429 175.510 -1.252 0.000 1.104 481 N CA 0.359 52.888 53.050 -0.869 0.000 0.981 481 N CB 0.929 39.093 38.487 -0.538 0.000 1.290 481 N HN 0.809 nan 8.380 nan 0.000 0.513 482 A N 2.615 124.801 122.820 -1.056 0.000 2.245 482 A HA -0.081 4.239 4.320 0.000 0.000 0.217 482 A C 1.849 179.181 177.584 -0.420 0.000 1.171 482 A CA 1.698 53.279 52.037 -0.760 0.000 0.688 482 A CB -0.209 18.632 19.000 -0.265 0.000 0.781 482 A HN 0.657 nan 8.150 nan 0.000 0.479 483 A N -1.073 121.523 122.820 -0.374 0.000 1.997 483 A HA 0.138 4.458 4.320 0.000 0.000 0.212 483 A C 2.201 179.692 177.584 -0.156 0.000 1.178 483 A CA 1.746 53.666 52.037 -0.194 0.000 0.698 483 A CB -0.430 18.476 19.000 -0.157 0.000 0.842 483 A HN 0.716 nan 8.150 nan 0.000 0.458 484 T N -5.229 109.183 114.554 -0.235 0.000 2.990 484 T HA 0.409 4.759 4.350 0.000 0.000 0.250 484 T C 1.274 175.908 174.700 -0.109 0.000 1.041 484 T CA 1.152 63.169 62.100 -0.138 0.000 1.010 484 T CB 0.186 68.974 68.868 -0.133 0.000 1.003 484 T HN 1.687 nan 8.240 nan 0.000 0.499 485 G N 1.387 109.998 108.800 -0.314 0.000 2.212 485 G HA2 -0.158 3.802 3.960 0.000 0.000 0.255 485 G HA3 -0.158 3.802 3.960 0.000 0.000 0.255 485 G C -0.466 174.465 174.900 0.053 0.000 1.062 485 G CA -0.006 45.013 45.100 -0.136 0.000 0.815 485 G HN 0.691 nan 8.290 nan 0.000 0.497 486 E N -1.083 118.992 120.200 -0.208 0.000 2.292 486 E HA 0.534 4.884 4.350 0.000 0.000 0.272 486 E C -0.739 175.851 176.600 -0.018 0.000 0.881 486 E CA -1.050 55.391 56.400 0.070 0.000 0.754 486 E CB 1.404 31.136 29.700 0.053 0.000 1.201 486 E HN 0.054 nan 8.360 nan 0.000 0.425 487 F N 1.921 121.945 119.950 0.124 0.000 2.456 487 F HA 0.264 4.791 4.527 -0.000 0.000 0.358 487 F C 0.708 176.541 175.800 0.056 0.000 1.095 487 F CA -0.201 57.819 58.000 0.034 0.000 1.216 487 F CB 0.784 39.826 39.000 0.069 0.000 1.125 487 F HN 0.205 nan 8.300 nan 0.000 0.549 488 V N -0.680 119.274 119.914 0.067 0.000 3.203 488 V HA 0.468 4.588 4.120 0.000 0.000 0.305 488 V C -1.134 175.039 176.094 0.130 0.000 1.361 488 V CA -1.145 61.230 62.300 0.126 0.000 1.066 488 V CB 1.835 33.666 31.823 0.013 0.000 1.085 488 V HN 0.564 nan 8.190 nan 0.000 0.456 489 D N 1.585 122.062 120.400 0.128 0.000 2.393 489 D HA 0.200 4.840 4.640 0.000 0.000 0.232 489 D C 1.233 177.552 176.300 0.032 0.000 1.192 489 D CA -0.392 53.675 54.000 0.112 0.000 0.882 489 D CB 1.321 42.177 40.800 0.093 0.000 1.038 489 D HN 0.532 nan 8.370 nan 0.000 0.499 490 M N 3.077 122.679 119.600 0.003 0.000 2.089 490 M HA -0.197 4.283 4.480 0.000 0.000 0.257 490 M C 2.052 178.338 176.300 -0.024 0.000 1.071 490 M CA 1.162 56.439 55.300 -0.038 0.000 1.096 490 M CB -0.997 31.575 32.600 -0.047 0.000 1.330 490 M HN 0.313 nan 8.290 nan 0.000 0.403 491 V N 0.028 119.940 119.914 -0.002 0.000 2.261 491 V HA -0.253 3.867 4.120 0.000 0.000 0.246 491 V C 2.411 178.503 176.094 -0.003 0.000 1.047 491 V CA 2.152 64.451 62.300 -0.002 0.000 1.015 491 V CB -0.831 30.997 31.823 0.008 0.000 0.642 491 V HN 0.528 nan 8.190 nan 0.000 0.446 492 E N 0.270 120.474 120.200 0.007 0.000 2.160 492 E HA -0.215 4.135 4.350 0.000 0.000 0.195 492 E C 2.041 178.639 176.600 -0.005 0.000 0.991 492 E CA 1.284 57.688 56.400 0.007 0.000 0.810 492 E CB -0.162 29.550 29.700 0.019 0.000 0.742 492 E HN 0.583 nan 8.360 nan 0.000 0.466 493 A N 0.007 122.819 122.820 -0.014 0.000 2.167 493 A HA 0.169 4.489 4.320 0.000 0.000 0.214 493 A C 1.743 179.303 177.584 -0.040 0.000 1.151 493 A CA 1.034 53.052 52.037 -0.032 0.000 0.735 493 A CB -0.355 18.612 19.000 -0.055 0.000 0.802 493 A HN 0.478 nan 8.150 nan 0.000 0.467 494 G N -1.004 107.776 108.800 -0.033 0.000 2.132 494 G HA2 -0.202 3.758 3.960 0.000 0.000 0.234 494 G HA3 -0.202 3.758 3.960 0.000 0.000 0.234 494 G C 0.071 174.944 174.900 -0.046 0.000 0.989 494 G CA 0.203 45.283 45.100 -0.034 0.000 0.676 494 G HN 0.527 nan 8.290 nan 0.000 0.522 495 I N 1.544 122.081 120.570 -0.055 0.000 2.317 495 I HA 0.422 4.592 4.170 0.000 0.000 0.286 495 I C 0.626 176.711 176.117 -0.052 0.000 1.119 495 I CA -0.891 60.368 61.300 -0.067 0.000 1.228 495 I CB 0.672 38.613 38.000 -0.099 0.000 1.476 495 I HN 0.158 nan 8.210 nan 0.000 0.514 496 V N 0.519 120.408 119.914 -0.041 0.000 2.960 496 V HA 0.691 4.811 4.120 0.000 0.000 0.315 496 V C -0.876 175.201 176.094 -0.028 0.000 1.087 496 V CA -0.659 61.623 62.300 -0.030 0.000 0.982 496 V CB 2.674 34.485 31.823 -0.021 0.000 1.039 496 V HN 0.233 nan 8.190 nan 0.000 0.437 497 D N 2.104 122.491 120.400 -0.022 0.000 2.619 497 D HA 0.482 5.122 4.640 0.000 0.000 0.241 497 D C -2.996 173.296 176.300 -0.013 0.000 1.087 497 D CA -1.339 52.649 54.000 -0.019 0.000 0.851 497 D CB 2.615 43.403 40.800 -0.019 0.000 1.474 497 D HN 0.488 nan 8.370 nan 0.000 0.478 498 P HA 0.028 nan 4.420 nan 0.000 0.264 498 P C 0.514 177.812 177.300 -0.005 0.000 1.229 498 P CA -0.049 63.047 63.100 -0.007 0.000 0.780 498 P CB 0.652 32.348 31.700 -0.007 0.000 0.808 499 A N 4.928 127.747 122.820 -0.003 0.000 2.042 499 A HA -0.253 4.067 4.320 0.000 0.000 0.222 499 A C 2.225 179.809 177.584 0.000 0.000 1.167 499 A CA 1.739 53.776 52.037 -0.001 0.000 0.649 499 A CB -0.961 18.040 19.000 0.001 0.000 0.809 499 A HN 0.525 nan 8.150 nan 0.000 0.457 500 K N -0.049 120.351 120.400 0.000 0.000 2.001 500 K HA -0.127 4.193 4.320 0.000 0.000 0.208 500 K C 2.035 178.635 176.600 0.001 0.000 1.048 500 K CA 1.879 58.167 56.287 0.001 0.000 0.932 500 K CB -0.451 32.050 32.500 0.002 0.000 0.715 500 K HN 0.465 nan 8.250 nan 0.000 0.437 501 V N -0.775 119.138 119.914 -0.001 0.000 2.255 501 V HA -0.230 3.890 4.120 0.000 0.000 0.247 501 V C 2.022 178.116 176.094 -0.000 0.000 1.051 501 V CA 2.362 64.662 62.300 -0.000 0.000 1.018 501 V CB -1.425 30.396 31.823 -0.003 0.000 0.641 501 V HN 0.274 nan 8.190 nan 0.000 0.445 502 T N 0.527 115.080 114.554 -0.001 0.000 2.580 502 T HA -0.284 4.066 4.350 0.000 0.000 0.265 502 T C 2.015 176.716 174.700 0.002 0.000 1.063 502 T CA 2.719 64.819 62.100 -0.001 0.000 1.170 502 T CB -0.488 68.379 68.868 -0.001 0.000 0.863 502 T HN 0.623 nan 8.240 nan 0.000 0.418 503 R N 0.702 121.204 120.500 0.002 0.000 2.103 503 R HA -0.148 4.192 4.340 0.000 0.000 0.242 503 R C 2.565 178.867 176.300 0.004 0.000 1.142 503 R CA 2.002 58.104 56.100 0.003 0.000 0.960 503 R CB -0.449 29.853 30.300 0.004 0.000 0.858 503 R HN 0.293 nan 8.270 nan 0.000 0.439 504 S N 0.550 116.252 115.700 0.004 0.000 2.344 504 S HA -0.154 4.316 4.470 0.000 0.000 0.217 504 S C 2.083 176.685 174.600 0.004 0.000 1.033 504 S CA 1.222 59.425 58.200 0.004 0.000 1.017 504 S CB -0.526 62.677 63.200 0.004 0.000 0.941 504 S HN 0.600 nan 8.310 nan 0.000 0.430 505 A N 1.803 124.625 122.820 0.004 0.000 1.896 505 A HA -0.198 4.122 4.320 0.000 0.000 0.220 505 A C 2.178 179.765 177.584 0.004 0.000 1.206 505 A CA 2.083 54.122 52.037 0.004 0.000 0.647 505 A CB -1.076 17.925 19.000 0.003 0.000 0.828 505 A HN 0.431 nan 8.150 nan 0.000 0.455 506 L N -0.219 121.006 121.223 0.003 0.000 2.017 506 L HA -0.207 4.133 4.340 0.000 0.000 0.208 506 L C 2.441 179.313 176.870 0.004 0.000 1.073 506 L CA 2.550 57.392 54.840 0.004 0.000 0.745 506 L CB -1.048 41.014 42.059 0.004 0.000 0.894 506 L HN 0.560 nan 8.230 nan 0.000 0.432 507 Q N -0.616 119.187 119.800 0.004 0.000 2.124 507 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 507 Q C 1.934 177.936 176.000 0.004 0.000 0.977 507 Q CA 1.591 57.396 55.803 0.004 0.000 0.850 507 Q CB -0.250 28.490 28.738 0.005 0.000 0.901 507 Q HN 0.618 nan 8.270 nan 0.000 0.429 508 N N 0.513 119.215 118.700 0.004 0.000 2.171 508 N HA -0.078 4.662 4.740 0.000 0.000 0.184 508 N C 1.708 177.220 175.510 0.003 0.000 1.021 508 N CA 1.214 54.267 53.050 0.004 0.000 0.854 508 N CB -0.283 38.206 38.487 0.004 0.000 0.994 508 N HN 0.200 nan 8.380 nan 0.000 0.426 509 A N 1.381 124.203 122.820 0.003 0.000 1.865 509 A HA -0.020 4.300 4.320 0.000 0.000 0.217 509 A C 2.340 179.926 177.584 0.003 0.000 1.191 509 A CA 2.147 54.185 52.037 0.003 0.000 0.623 509 A CB -0.990 18.012 19.000 0.003 0.000 0.826 509 A HN 0.311 nan 8.150 nan 0.000 0.444 510 A N -1.043 121.779 122.820 0.004 0.000 2.070 510 A HA -0.045 4.275 4.320 0.000 0.000 0.220 510 A C 2.385 179.971 177.584 0.003 0.000 1.159 510 A CA 2.042 54.081 52.037 0.004 0.000 0.656 510 A CB -0.743 18.260 19.000 0.004 0.000 0.800 510 A HN 0.554 nan 8.150 nan 0.000 0.453 511 S N -0.433 115.269 115.700 0.003 0.000 2.345 511 S HA -0.088 4.382 4.470 0.000 0.000 0.220 511 S C 1.889 176.490 174.600 0.002 0.000 1.031 511 S CA 1.366 59.568 58.200 0.003 0.000 0.996 511 S CB -0.309 62.893 63.200 0.003 0.000 0.882 511 S HN 0.402 nan 8.310 nan 0.000 0.445 512 I N 1.724 122.295 120.570 0.002 0.000 2.286 512 I HA -0.008 4.162 4.170 0.000 0.000 0.245 512 I C 2.717 178.835 176.117 0.001 0.000 1.104 512 I CA 1.300 62.600 61.300 0.001 0.000 1.397 512 I CB -2.164 35.836 38.000 0.001 0.000 1.072 512 I HN 0.435 nan 8.210 nan 0.000 0.417 513 G N 1.277 110.078 108.800 0.002 0.000 2.586 513 G HA2 -0.311 3.649 3.960 0.000 0.000 0.218 513 G HA3 -0.311 3.649 3.960 0.000 0.000 0.218 513 G C 1.878 176.779 174.900 0.002 0.000 1.216 513 G CA 1.550 46.651 45.100 0.002 0.000 0.786 513 G HN 0.475 nan 8.290 nan 0.000 0.583 514 A N 0.366 123.188 122.820 0.003 0.000 1.917 514 A HA -0.061 4.259 4.320 0.000 0.000 0.219 514 A C 2.441 180.026 177.584 0.002 0.000 1.182 514 A CA 1.707 53.746 52.037 0.003 0.000 0.633 514 A CB -0.483 18.520 19.000 0.003 0.000 0.819 514 A HN 0.321 nan 8.150 nan 0.000 0.448 515 L N -0.275 120.948 121.223 0.001 0.000 1.990 515 L HA -0.230 4.110 4.340 0.000 0.000 0.213 515 L C 2.596 179.465 176.870 -0.002 0.000 1.072 515 L CA 2.101 56.941 54.840 -0.001 0.000 0.755 515 L CB -1.305 40.753 42.059 -0.002 0.000 0.889 515 L HN 0.461 nan 8.230 nan 0.000 0.432 516 I N -0.143 120.426 120.570 -0.001 0.000 2.113 516 I HA -0.388 3.782 4.170 0.000 0.000 0.242 516 I C 2.459 178.576 176.117 -0.000 0.000 1.064 516 I CA 1.320 62.619 61.300 -0.002 0.000 1.320 516 I CB -0.430 37.569 38.000 -0.001 0.000 1.028 516 I HN 0.265 nan 8.210 nan 0.000 0.406 517 L N 0.466 121.690 121.223 0.002 0.000 2.351 517 L HA -0.197 4.143 4.340 0.000 0.000 0.220 517 L C 2.277 179.150 176.870 0.005 0.000 1.127 517 L CA 1.727 56.569 54.840 0.005 0.000 0.786 517 L CB -1.357 40.705 42.059 0.005 0.000 0.914 517 L HN 0.501 nan 8.230 nan 0.000 0.443 518 T N -5.278 109.278 114.554 0.003 0.000 3.122 518 T HA 0.066 4.416 4.350 0.000 0.000 0.250 518 T C 0.763 175.464 174.700 0.001 0.000 1.067 518 T CA -0.283 61.819 62.100 0.004 0.000 0.966 518 T CB -0.401 68.468 68.868 0.002 0.000 1.002 518 T HN 0.066 nan 8.240 nan 0.000 0.542 519 T N 2.617 117.169 114.554 -0.002 0.000 2.901 519 T HA 0.323 4.673 4.350 0.000 0.000 0.301 519 T C 0.610 175.308 174.700 -0.002 0.000 1.012 519 T CA -0.197 61.897 62.100 -0.011 0.000 1.135 519 T CB 1.403 70.261 68.868 -0.016 0.000 0.936 519 T HN 0.301 nan 8.240 nan 0.000 0.539 520 E N 0.418 120.612 120.200 -0.011 0.000 2.712 520 E HA 0.479 4.829 4.350 0.000 0.000 0.221 520 E C -0.293 176.294 176.600 -0.022 0.000 0.943 520 E CA -0.067 56.346 56.400 0.022 0.000 1.259 520 E CB 0.680 30.409 29.700 0.048 0.000 1.167 520 E HN 0.805 nan 8.360 nan 0.000 0.569 521 A N -0.660 122.081 122.820 -0.131 0.000 2.601 521 A HA 0.718 5.038 4.320 0.000 0.000 0.291 521 A C -1.639 175.795 177.584 -0.250 0.000 1.075 521 A CA -0.429 51.398 52.037 -0.350 0.000 0.671 521 A CB 1.542 20.217 19.000 -0.542 0.000 1.277 521 A HN 0.062 nan 8.150 nan 0.000 0.417 522 V N 0.273 120.010 119.914 -0.295 0.000 2.891 522 V HA 0.521 4.641 4.120 0.000 0.000 0.304 522 V C -1.064 174.924 176.094 -0.178 0.000 1.171 522 V CA -0.529 61.668 62.300 -0.173 0.000 0.943 522 V CB 2.058 33.819 31.823 -0.103 0.000 1.037 522 V HN 0.932 nan 8.190 nan 0.000 0.427 523 V N 3.923 123.761 119.914 -0.126 0.000 2.304 523 V HA 0.862 4.982 4.120 0.000 0.000 0.278 523 V C 0.358 176.406 176.094 -0.078 0.000 1.018 523 V CA -0.051 62.186 62.300 -0.105 0.000 0.814 523 V CB 1.087 32.854 31.823 -0.092 0.000 1.021 523 V HN 1.050 nan 8.190 nan 0.000 0.440 524 A N 3.922 126.694 122.820 -0.080 0.000 2.389 524 A HA 0.888 5.208 4.320 0.000 0.000 0.293 524 A C -0.308 177.172 177.584 -0.173 0.000 1.186 524 A CA -0.737 51.244 52.037 -0.092 0.000 0.828 524 A CB 0.960 19.936 19.000 -0.040 0.000 1.369 524 A HN 0.553 nan 8.150 nan 0.000 0.446 525 E N 1.198 121.189 120.200 -0.348 0.000 2.316 525 E HA 0.128 4.478 4.350 0.000 0.000 0.275 525 E C -0.433 175.889 176.600 -0.464 0.000 1.029 525 E CA -0.110 56.008 56.400 -0.470 0.000 0.871 525 E CB 0.951 30.240 29.700 -0.685 0.000 1.022 525 E HN 0.482 nan 8.360 nan 0.000 0.418 526 K N 4.837 125.101 120.400 -0.226 0.000 2.451 526 K HA 0.066 4.386 4.320 0.000 0.000 0.280 526 K C -1.990 174.560 176.600 -0.083 0.000 1.020 526 K CA -1.104 55.114 56.287 -0.115 0.000 1.008 526 K CB 0.349 32.813 32.500 -0.059 0.000 0.917 526 K HN 0.226 nan 8.250 nan 0.000 0.478 527 P HA -0.000 nan 4.420 nan 0.000 0.271 527 P C -0.992 176.342 177.300 0.056 0.000 1.233 527 P CA 0.129 63.288 63.100 0.097 0.000 0.789 527 P CB 0.539 32.301 31.700 0.105 0.000 0.951 528 E N -0.839 119.401 120.200 0.068 0.000 2.313 528 E HA -0.187 4.163 4.350 0.000 0.000 0.190 528 E C -0.615 176.004 176.600 0.031 0.000 1.406 528 E CA 1.180 57.605 56.400 0.041 0.000 0.668 528 E CB -1.421 28.296 29.700 0.027 0.000 1.135 528 E HN 0.632 nan 8.360 nan 0.000 0.375 529 K N 0.000 120.423 120.400 0.039 0.000 2.780 529 K HA 0.000 4.320 4.320 0.000 0.000 0.191 529 K CA 0.000 56.302 56.287 0.025 0.000 0.838 529 K CB 0.000 32.505 32.500 0.009 0.000 1.064 529 K HN 0.000 nan 8.250 nan 0.000 0.543